============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. TYR 1 0.840 -1.249 29.875 2.890 -99.200 -91.000 TYR 3 0.840 -2.891 24.479 6.540 -99.200 -91.000 HIS 18 0.900 2.393 26.283 3.454 -99.200 -91.000 PHE 19 1.000 4.479 22.464 10.867 -99.200 -91.000 TYR 20 0.840 -4.039 24.166 11.441 -99.200 -91.000 PHE 28 1.000 9.846 34.025 27.440 -99.200 -91.000 TYR 30 0.840 17.397 31.205 22.514 -99.200 -91.000 TYR 37 0.840 15.232 39.250 19.891 -99.200 -91.000 TYR 49 0.840 0.930 8.989 18.469 -99.200 -91.000 TYR 62 0.840 10.933 15.152 20.484 -99.200 -91.000 TYR 68 0.840 16.531 29.992 13.078 -99.200 -91.000 PHE 72 1.000 10.236 38.539 23.837 -99.200 -91.000 HIS 79 0.900 3.210 32.276 29.341 -99.200 -91.000 HIS 88 0.900 -0.014 29.609 6.608 -99.200 -91.000 TYR 95 0.840 20.532 19.803 14.259 -99.200 -91.000 PHE 101 1.000 8.347 19.863 9.819 -99.200 -91.000 PHE 106 1.000 15.130 36.068 9.139 -99.200 -91.000 TYR 107 0.840 12.004 35.776 2.430 -99.200 -91.000 TRP 111 1.040 4.748 32.706 15.111 -99.200 -91.000 TRP6 111 1.020 3.465 33.384 16.964 -99.200 -91.000 PHE 114 1.000 -5.545 28.565 15.269 -99.200 -91.000 PHE 137 1.000 -2.992 31.036 22.457 -99.200 -91.000 PHE 139 1.000 -2.756 37.334 14.662 -99.200 -91.000 HIS 143 0.900 -4.187 42.178 8.606 -99.200 -91.000 TRP 160 1.040 -4.032 12.687 17.814 -99.200 -91.000 TRP6 160 1.020 -2.059 13.774 18.540 -99.200 -91.000 TYR 164 0.840 0.489 12.775 22.536 -99.200 -91.000 PHE 165 1.000 -0.678 17.093 25.877 -99.200 -91.000 TYR 168 0.840 -0.130 7.183 24.266 -99.200 -91.000 TYR 176 0.840 10.125 13.988 33.890 -99.200 -91.000 PHE 189 1.000 18.791 19.876 36.305 -99.200 -91.000 HIS 199 0.900 8.251 34.745 49.854 -99.200 -91.000 TYR 204 0.840 11.385 45.055 40.067 -99.200 -91.000 PHE 218 1.000 16.737 21.057 43.788 -99.200 -91.000 TYR 219 0.840 12.419 26.818 48.687 -99.200 -91.000 PHE 227 1.000 9.052 31.775 32.999 -99.200 -91.000 HIS 229 0.900 2.931 30.309 32.803 -99.200 -91.000 TYR 243 0.840 22.607 21.097 43.029 -99.200 -91.000 HIS 257 0.900 19.235 34.296 27.352 -99.200 -91.000 TYR 258 0.840 19.270 29.163 27.476 -99.200 -91.000 PHE 264 1.000 2.463 19.063 31.752 -99.200 -91.000 HIS 282 0.900 3.598 22.577 55.330 -99.200 -91.000 HIS 307 0.900 -12.515 33.319 52.399 -99.200 -91.000 PHE 319 1.000 -3.282 48.718 55.201 -99.200 -91.000 HIS 320 0.900 -0.024 53.594 50.749 -99.200 -91.000 HIS 321 0.900 -2.909 52.657 44.975 -99.200 -91.000 PHE 334 1.000 -10.442 44.134 49.856 -99.200 -91.000 PHE 338 1.000 -0.207 40.451 57.154 -99.200 -91.000 TYR 339 0.840 8.122 42.098 56.021 -99.200 -91.000 TRP 351 1.040 -0.564 39.739 72.248 -99.200 -91.000 TRP6 351 1.020 0.174 38.027 70.807 -99.200 -91.000 TYR 355 0.840 -16.580 43.952 73.250 -99.200 -91.000 PHE 376 1.000 -6.650 35.429 71.233 -99.200 -91.000 PHE 380 1.000 -0.808 39.854 64.202 -99.200 -91.000 TYR 394 0.840 1.370 50.062 54.829 -99.200 -91.000 TYR 399 0.840 -8.890 45.286 67.666 -99.200 -91.000 PHE 408 1.000 -3.553 34.538 63.055 -99.200 -91.000 PHE 409 1.000 -2.676 34.753 68.080 -99.200 -91.000 HIS 417 0.900 -2.749 39.644 82.773 -99.200 -91.000 PHE 436 1.000 14.866 37.415 56.595 -99.200 -91.000 TYR 439 0.840 7.721 36.524 54.126 -99.200 -91.000 PHE 450 1.000 -8.857 51.367 62.053 -99.200 -91.000 TYR 451 0.840 -8.075 46.590 54.699 -99.200 -91.000 TYR 460 0.840 4.660 25.988 59.868 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pa6A1 TYR 36 HA -0.28 -0.05 0.20 -0.75 4.56 3.67 1pa6A1 TYR 36 HB2 -0.27 -0.06 -0.02 -0.04 3.06 2.67 1pa6A1 TYR 36 HB3 -0.88 0.00 -0.16 -0.04 2.98 1.89 1pa6A1 TYR 36 HD2 -1.04 -0.03 -0.01 -0.04 7.15 6.03 1pa6A1 TYR 36 HE2 -0.43 0.00 -0.01 -0.04 6.85 6.37 1pa6A1 GLU 37 H -0.01 0.16 0.09 -0.55 8.60 8.30 1pa6A1 GLU 37 HA 0.03 0.14 0.91 -0.75 4.29 4.62 1pa6A1 GLU 37 HB2 -0.00 -0.01 0.08 -0.04 2.09 2.12 1pa6A1 GLU 37 HB3 0.03 -0.01 0.03 -0.04 1.99 2.00 1pa6A1 GLU 37 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.29 1pa6A1 GLU 37 HG3 0.05 0.02 0.01 -0.04 2.34 2.38 1pa6A1 TYR 38 H 0.24 0.17 0.11 -0.55 8.29 8.26 1pa6A1 TYR 38 HA 0.21 0.27 0.76 -0.75 4.56 5.05 1pa6A1 TYR 38 HB2 0.11 -0.03 0.06 -0.04 3.06 3.15 1pa6A1 TYR 38 HB3 0.21 -0.02 -0.06 -0.04 2.98 3.06 1pa6A1 TYR 38 HD2 0.18 -0.02 -0.18 -0.04 7.15 7.09 1pa6A1 TYR 38 HE2 0.13 0.05 -0.11 -0.04 6.85 6.88 1pa6A1 VAL 39 H 0.25 0.71 0.43 -0.55 8.24 9.08 1pa6A1 VAL 39 HA 0.11 0.12 0.84 -0.75 4.13 4.45 1pa6A1 VAL 39 HB 0.09 0.02 -0.04 -0.04 2.12 2.15 1pa6A1 VAL 39 HG13 0.17 0.06 -0.08 -0.04 0.97 1.08 1pa6A1 VAL 39 HG23 0.07 0.02 -0.13 -0.04 0.95 0.87 1pa6A1 GLU 40 H 0.05 0.14 0.13 -0.55 8.60 8.38 1pa6A1 GLU 40 HA 0.01 0.17 0.66 -0.75 4.29 4.37 1pa6A1 GLU 40 HB2 -0.00 0.00 0.10 -0.04 2.09 2.14 1pa6A1 GLU 40 HB3 -0.05 -0.11 0.07 -0.04 1.99 1.86 1pa6A1 GLU 40 HG2 -0.05 0.04 0.02 -0.04 2.34 2.30 1pa6A1 GLU 40 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 1pa6A1 LEU 41 H -0.09 0.17 0.13 -0.55 8.37 8.03 1pa6A1 LEU 41 HA -0.05 0.11 0.23 -0.75 4.35 3.90 1pa6A1 LEU 41 HB2 -0.06 -0.10 0.02 -0.04 1.64 1.46 1pa6A1 LEU 41 HB3 -0.01 0.07 -0.06 -0.04 1.64 1.60 1pa6A1 LEU 41 HG -0.19 -0.02 0.05 -0.04 1.64 1.44 1pa6A1 LEU 41 HD13 -0.11 0.01 -0.20 -0.04 0.93 0.58 1pa6A1 LEU 41 HD23 -0.83 0.02 -0.10 -0.04 0.89 -0.07 1pa6A1 ALA 42 H -0.01 -0.02 -0.27 -0.55 8.40 7.56 1pa6A1 ALA 42 HA 0.02 0.15 0.47 -0.75 4.34 4.23 1pa6A1 ALA 42 HB3 -0.00 0.01 0.02 -0.04 1.41 1.40 1pa6A1 LYS 43 H 0.03 0.25 -0.37 -0.55 8.42 7.77 1pa6A1 LYS 43 HA 0.02 0.24 0.86 -0.75 4.32 4.69 1pa6A1 LYS 43 HB2 0.03 -0.09 0.06 -0.04 1.87 1.83 1pa6A1 LYS 43 HB3 0.02 0.01 0.11 -0.04 1.79 1.89 1pa6A1 LYS 43 HG2 0.01 0.09 -0.10 -0.04 1.46 1.42 1pa6A1 LYS 43 HG3 0.01 -0.13 -0.13 -0.04 1.46 1.16 1pa6A1 LYS 43 HD2 0.01 -0.07 0.02 -0.04 1.69 1.60 1pa6A1 LYS 43 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 1pa6A1 LYS 43 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 1pa6A1 LYS 43 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.87 1pa6A1 ALA 44 H 0.09 0.25 -0.26 -0.55 8.40 7.94 1pa6A1 ALA 44 HA 0.09 -0.04 0.37 -0.75 4.34 4.02 1pa6A1 ALA 44 HB3 0.24 0.02 -0.07 -0.04 1.41 1.55 1pa6A1 SER 45 H 0.04 0.08 0.16 -0.55 8.46 8.20 1pa6A1 SER 45 HA 0.00 0.14 0.55 -0.75 4.49 4.43 1pa6A1 SER 45 HB2 0.01 0.13 0.15 -0.04 3.95 4.20 1pa6A1 SER 45 HB3 0.01 0.03 0.19 -0.04 3.93 4.12 1pa6A1 LEU 46 H -0.02 0.17 0.19 -0.55 8.37 8.16 1pa6A1 LEU 46 HA -0.06 0.24 0.65 -0.75 4.35 4.43 1pa6A1 LEU 46 HB2 -0.03 -0.01 0.05 -0.04 1.64 1.61 1pa6A1 LEU 46 HB3 -0.04 -0.01 0.07 -0.04 1.64 1.62 1pa6A1 LEU 46 HG -0.05 0.11 -0.11 -0.04 1.64 1.56 1pa6A1 LEU 46 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 1pa6A1 LEU 46 HD23 -0.10 -0.01 -0.24 -0.04 0.89 0.50 1pa6A1 THR 47 H -0.01 -0.08 -0.01 -0.55 8.28 7.63 1pa6A1 THR 47 HA -0.01 0.32 0.97 -0.75 4.39 4.91 1pa6A1 THR 47 HB -0.01 0.06 0.03 -0.04 4.32 4.37 1pa6A1 THR 47 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.09 1pa6A1 SER 48 H -0.01 -0.06 -0.04 -0.55 8.46 7.81 1pa6A1 SER 48 HA -0.00 0.11 0.39 -0.75 4.49 4.23 1pa6A1 SER 48 HB2 -0.00 0.06 0.07 -0.04 3.95 4.04 1pa6A1 SER 48 HB3 -0.00 -0.01 0.13 -0.04 3.93 4.01 1pa6A1 ALA 49 H -0.01 0.10 -0.29 -0.55 8.40 7.65 1pa6A1 ALA 49 HA -0.00 0.04 0.24 -0.75 4.34 3.86 1pa6A1 ALA 49 HB3 -0.00 0.07 0.02 -0.04 1.41 1.47 1pa6A1 GLN 50 H -0.00 -0.16 -0.65 -0.55 8.47 7.11 1pa6A1 GLN 50 HA 0.01 0.18 0.65 -0.75 4.36 4.44 1pa6A1 GLN 50 HB2 -0.01 -0.15 -0.01 -0.04 2.15 1.94 1pa6A1 GLN 50 HB3 -0.02 0.11 -0.02 -0.04 2.02 2.05 1pa6A1 GLN 50 HG2 -0.01 -0.05 0.01 -0.04 2.40 2.31 1pa6A1 GLN 50 HG3 -0.00 0.02 0.04 -0.04 2.39 2.40 1pa6A1 GLN 50 HE21 -0.00 0.10 0.10 -0.04 6.97 7.12 1pa6A1 GLN 50 HE22 -0.00 -0.12 0.03 -0.04 7.69 7.56 1pa6A1 PRO 51 HA 0.02 0.25 0.36 -0.51 4.44 4.55 1pa6A1 PRO 51 HB2 0.02 -0.02 0.11 -0.04 2.28 2.35 1pa6A1 PRO 51 HB3 0.06 -0.06 0.04 -0.04 2.02 2.02 1pa6A1 PRO 51 HG2 0.05 0.03 0.07 -0.04 2.03 2.13 1pa6A1 PRO 51 HG3 0.05 0.07 -0.02 -0.04 2.03 2.10 1pa6A1 PRO 51 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 1pa6A1 PRO 51 HD3 0.02 0.16 0.22 -0.04 3.65 4.01 1pa6A1 GLN 52 H -0.01 0.68 0.45 -0.55 8.47 9.05 1pa6A1 GLN 52 HA -0.44 0.19 0.97 -0.75 4.36 4.32 1pa6A1 GLN 52 HB2 0.18 0.01 0.03 -0.04 2.15 2.32 1pa6A1 GLN 52 HB3 0.06 -0.04 0.11 -0.04 2.02 2.11 1pa6A1 GLN 52 HG2 -0.03 0.02 -0.12 -0.04 2.40 2.23 1pa6A1 GLN 52 HG3 0.01 0.36 -0.17 -0.04 2.39 2.54 1pa6A1 GLN 52 HE21 0.04 0.17 0.10 -0.04 6.97 7.24 1pa6A1 GLN 52 HE22 0.04 0.08 0.06 -0.04 7.69 7.83 1pa6A1 HIS 53 H -0.15 0.30 0.31 -0.55 8.41 8.32 1pa6A1 HIS 53 HA -0.03 0.23 1.01 -0.75 4.63 5.09 1pa6A1 HIS 53 HB2 -0.32 0.04 -0.05 -0.04 3.26 2.89 1pa6A1 HIS 53 HB3 0.01 0.14 0.17 -0.04 3.20 3.48 1pa6A1 HIS 53 HD2 -0.17 0.06 0.10 -0.04 6.97 6.92 1pa6A1 HIS 53 HE1 -0.01 0.08 -0.05 -0.04 7.75 7.72 1pa6A1 PHE 54 H -0.23 0.48 0.35 -0.55 8.34 8.38 1pa6A1 PHE 54 HA 0.35 0.04 0.68 -0.75 4.62 4.93 1pa6A1 PHE 54 HB2 -0.01 0.05 0.14 -0.04 3.15 3.29 1pa6A1 PHE 54 HB3 0.00 0.08 -0.23 -0.04 3.06 2.88 1pa6A1 PHE 54 HD2 -0.13 0.02 -0.53 -0.04 7.28 6.60 1pa6A1 PHE 54 HE2 -0.19 0.00 -0.23 -0.04 7.38 6.92 1pa6A1 PHE 54 HZ -0.18 0.00 -0.19 -0.04 7.32 6.91 1pa6A1 TYR 55 H 0.40 0.28 0.26 -0.55 8.29 8.68 1pa6A1 TYR 55 HA 0.04 0.25 0.96 -0.75 4.56 5.06 1pa6A1 TYR 55 HB2 -0.06 -0.06 0.08 -0.04 3.06 2.97 1pa6A1 TYR 55 HB3 -0.06 0.04 -0.05 -0.04 2.98 2.86 1pa6A1 TYR 55 HD2 -0.34 -0.03 -0.16 -0.04 7.15 6.58 1pa6A1 TYR 55 HE2 -1.05 0.01 -0.11 -0.04 6.85 5.66 1pa6A1 ALA 56 H 0.18 0.49 0.37 -0.55 8.40 8.88 1pa6A1 ALA 56 HA 0.06 0.11 0.76 -0.75 4.34 4.51 1pa6A1 ALA 56 HB3 0.09 0.01 -0.09 -0.04 1.41 1.38 1pa6A1 VAL 57 H 0.13 0.69 0.45 -0.55 8.24 8.95 1pa6A1 VAL 57 HA 0.21 0.24 0.96 -0.75 4.13 4.78 1pa6A1 VAL 57 HB 0.44 -0.08 0.09 -0.04 2.12 2.53 1pa6A1 VAL 57 HG13 0.44 0.07 -0.09 -0.04 0.97 1.35 1pa6A1 VAL 57 HG23 0.42 -0.01 -0.06 -0.04 0.95 1.26 1pa6A1 VAL 58 H 0.16 0.63 0.25 -0.55 8.24 8.73 1pa6A1 VAL 58 HA 0.10 0.26 0.93 -0.75 4.13 4.66 1pa6A1 VAL 58 HB 0.07 0.00 0.11 -0.04 2.12 2.26 1pa6A1 VAL 58 HG13 0.00 0.01 -0.21 -0.04 0.97 0.73 1pa6A1 VAL 58 HG23 0.03 0.00 -0.17 -0.04 0.95 0.77 1pa6A1 ILE 59 H 0.10 0.61 0.34 -0.55 8.25 8.75 1pa6A1 ILE 59 HA 0.26 0.07 0.92 -0.75 4.18 4.67 1pa6A1 ILE 59 HB 0.15 -0.01 0.01 -0.04 1.89 1.99 1pa6A1 ILE 59 HG12 0.08 0.05 -0.18 -0.04 1.49 1.40 1pa6A1 ILE 59 HG13 -0.02 0.03 -0.22 -0.04 1.21 0.96 1pa6A1 ILE 59 HG23 0.36 0.01 -0.19 -0.04 0.93 1.07 1pa6A1 ILE 59 HD13 0.04 0.01 -0.17 -0.04 0.88 0.73 1pa6A1 ASP 60 H 0.01 0.25 0.25 -0.55 8.40 8.36 1pa6A1 ASP 60 HA -0.02 0.13 0.46 -0.75 4.63 4.44 1pa6A1 ASP 60 HB2 -0.02 0.18 -0.12 -0.04 2.71 2.70 1pa6A1 ASP 60 HB3 -0.09 -0.09 -0.07 -0.04 2.70 2.41 1pa6A1 ALA 61 H -0.02 0.33 0.17 -0.55 8.40 8.34 1pa6A1 ALA 61 HA -0.03 0.20 0.86 -0.75 4.34 4.61 1pa6A1 ALA 61 HB3 -0.07 0.03 -0.08 -0.04 1.41 1.25 1pa6A1 THR 62 H 0.00 0.45 0.34 -0.55 8.28 8.53 1pa6A1 THR 62 HA 0.09 0.08 0.75 -0.75 4.39 4.55 1pa6A1 THR 62 HB 0.11 0.18 0.22 -0.04 4.32 4.79 1pa6A1 THR 62 HG23 0.00 -0.02 0.02 -0.04 1.22 1.18 1pa6A1 PHE 63 H 0.31 0.60 0.15 -0.55 8.34 8.85 1pa6A1 PHE 63 HA 0.06 -0.00 0.57 -0.75 4.62 4.50 1pa6A1 PHE 63 HB2 0.19 0.21 0.08 -0.04 3.15 3.59 1pa6A1 PHE 63 HB3 0.16 0.04 0.03 -0.04 3.06 3.24 1pa6A1 PHE 63 HD2 0.27 0.11 0.06 -0.04 7.28 7.67 1pa6A1 PHE 63 HE2 0.31 -0.01 0.07 -0.04 7.38 7.71 1pa6A1 PHE 63 HZ 0.19 -0.04 0.07 -0.04 7.32 7.50 1pa6A1 PRO 64 HA 0.05 0.22 0.63 -0.51 4.44 4.83 1pa6A1 PRO 64 HB2 -0.15 -0.07 0.01 -0.04 2.28 2.04 1pa6A1 PRO 64 HB3 -0.18 -0.04 -0.09 -0.04 2.02 1.68 1pa6A1 PRO 64 HG2 -0.67 0.04 -0.28 -0.04 2.03 1.07 1pa6A1 PRO 64 HG3 -0.41 0.15 -0.13 -0.04 2.03 1.61 1pa6A1 PRO 64 HD2 -1.59 0.04 0.18 -0.04 3.68 2.28 1pa6A1 PRO 64 HD3 -0.89 0.08 0.24 -0.04 3.65 3.03 1pa6A1 TYR 65 H -0.03 0.58 0.39 -0.55 8.29 8.68 1pa6A1 TYR 65 HA 0.31 0.18 0.93 -0.75 4.56 5.24 1pa6A1 TYR 65 HB2 -0.24 -0.07 -0.06 -0.04 3.06 2.65 1pa6A1 TYR 65 HB3 0.05 0.15 -0.31 -0.04 2.98 2.83 1pa6A1 TYR 65 HD2 0.08 0.25 -0.09 -0.04 7.15 7.35 1pa6A1 TYR 65 HE2 -0.01 -0.05 -0.11 -0.04 6.85 6.64 1pa6A1 LYS 66 H 0.29 0.15 0.14 -0.55 8.42 8.45 1pa6A1 LYS 66 HA -0.46 0.18 0.86 -0.75 4.32 4.14 1pa6A1 LYS 66 HB2 -0.20 -0.04 0.06 -0.04 1.87 1.65 1pa6A1 LYS 66 HB3 -0.03 -0.01 0.10 -0.04 1.79 1.80 1pa6A1 LYS 66 HG2 -0.35 0.06 -0.01 -0.04 1.46 1.12 1pa6A1 LYS 66 HG3 -1.43 -0.03 -0.07 -0.04 1.46 -0.11 1pa6A1 LYS 66 HD2 -0.11 -0.08 -0.04 -0.04 1.69 1.42 1pa6A1 LYS 66 HD3 -0.11 -0.03 -0.04 -0.04 1.68 1.45 1pa6A1 LYS 66 HE2 -0.16 0.37 0.10 -0.04 2.99 3.25 1pa6A1 LYS 66 HE3 -0.23 -0.07 -0.16 -0.04 2.99 2.48 1pa6A1 THR 67 H -0.19 0.55 0.35 -0.55 8.28 8.45 1pa6A1 THR 67 HA 0.14 0.16 0.76 -0.75 4.39 4.70 1pa6A1 THR 67 HB 0.06 -0.01 -0.01 -0.04 4.32 4.31 1pa6A1 THR 67 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 1pa6A1 ASN 68 H -0.11 0.12 0.17 -0.55 8.53 8.16 1pa6A1 ASN 68 HA -0.02 0.25 0.61 -0.75 4.76 4.85 1pa6A1 ASN 68 HB2 -0.02 -0.08 0.23 -0.04 2.88 2.98 1pa6A1 ASN 68 HB3 -0.01 0.16 -0.10 -0.04 2.79 2.80 1pa6A1 ASN 68 HD21 -0.04 0.05 -0.06 -0.04 7.03 6.94 1pa6A1 ASN 68 HD22 -0.02 0.09 -0.03 -0.04 7.74 7.74 1pa6A1 GLN 69 H -0.03 0.17 0.16 -0.55 8.47 8.22 1pa6A1 GLN 69 HA -0.04 0.18 0.56 -0.75 4.36 4.30 1pa6A1 GLN 69 HB2 -0.02 -0.03 0.13 -0.04 2.15 2.20 1pa6A1 GLN 69 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1pa6A1 GLN 69 HG2 -0.01 0.04 0.06 -0.04 2.40 2.44 1pa6A1 GLN 69 HG3 -0.02 -0.03 0.01 -0.04 2.39 2.32 1pa6A1 GLN 69 HE21 -0.01 0.01 0.01 -0.04 6.97 6.95 1pa6A1 GLN 69 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.65 1pa6A1 GLU 70 H -0.05 -0.08 -0.19 -0.55 8.60 7.72 1pa6A1 GLU 70 HA 0.02 0.30 0.86 -0.75 4.29 4.72 1pa6A1 GLU 70 HB2 -0.04 0.02 0.18 -0.04 2.09 2.21 1pa6A1 GLU 70 HB3 -0.02 0.07 -0.12 -0.04 1.99 1.88 1pa6A1 GLU 70 HG2 -0.04 -0.12 -0.06 -0.04 2.34 2.09 1pa6A1 GLU 70 HG3 -0.06 0.01 -0.13 -0.04 2.34 2.11 1pa6A1 ARG 71 H -0.12 0.01 -0.03 -0.55 8.46 7.77 1pa6A1 ARG 71 HA 0.09 0.44 1.14 -0.75 4.34 5.25 1pa6A1 ARG 71 HB2 -0.04 -0.12 -0.13 -0.04 1.90 1.57 1pa6A1 ARG 71 HB3 0.00 -0.06 -0.05 -0.04 1.80 1.65 1pa6A1 ARG 71 HG2 0.03 -0.04 -0.06 -0.04 1.67 1.56 1pa6A1 ARG 71 HG3 0.16 0.04 0.07 -0.04 1.67 1.90 1pa6A1 ARG 71 HD2 -0.08 0.03 -0.04 -0.04 3.22 3.09 1pa6A1 ARG 71 HD3 -0.09 0.29 -0.09 -0.04 3.22 3.29 1pa6A1 TYR 72 H 0.27 0.69 0.29 -0.55 8.29 8.99 1pa6A1 TYR 72 HA -0.07 0.25 1.01 -0.75 4.56 4.99 1pa6A1 TYR 72 HB2 0.06 -0.05 -0.28 -0.04 3.06 2.75 1pa6A1 TYR 72 HB3 0.04 0.08 -0.24 -0.04 2.98 2.82 1pa6A1 TYR 72 HD2 0.14 0.04 -0.59 -0.04 7.15 6.70 1pa6A1 TYR 72 HE2 0.07 0.11 -0.17 -0.04 6.85 6.82 1pa6A1 ILE 73 H -0.40 0.71 0.36 -0.55 8.25 8.38 1pa6A1 ILE 73 HA -0.17 0.37 1.20 -0.75 4.18 4.83 1pa6A1 ILE 73 HB -0.73 0.01 0.05 -0.04 1.89 1.16 1pa6A1 ILE 73 HG12 -0.09 0.05 -0.08 -0.04 1.49 1.33 1pa6A1 ILE 73 HG13 -0.03 -0.14 -0.54 -0.04 1.21 0.46 1pa6A1 ILE 73 HG23 -0.21 -0.00 -0.16 -0.04 0.93 0.51 1pa6A1 ILE 73 HD13 0.12 -0.00 -0.11 -0.04 0.88 0.85 1pa6A1 CYS 74 H -0.22 0.49 0.27 -0.55 8.50 8.49 1pa6A1 CYS 74 HA 0.01 0.22 0.68 -0.75 4.58 4.74 1pa6A1 CYS 74 HB2 -0.19 0.01 -0.11 -0.04 2.97 2.64 1pa6A1 CYS 74 HB3 -0.23 -0.11 0.11 -0.04 2.97 2.70 1pa6A1 SER 75 H 0.04 0.22 0.15 -0.55 8.46 8.33 1pa6A1 SER 75 HA -0.06 0.29 1.11 -0.75 4.49 5.08 1pa6A1 SER 75 HB2 -0.00 -0.03 0.04 -0.04 3.95 3.92 1pa6A1 SER 75 HB3 0.03 -0.03 0.15 -0.04 3.93 4.04 1pa6A1 LEU 76 H -0.03 0.76 0.45 -0.55 8.37 9.00 1pa6A1 LEU 76 HA -0.04 0.17 0.95 -0.75 4.35 4.68 1pa6A1 LEU 76 HB2 -0.03 0.02 0.10 -0.04 1.64 1.68 1pa6A1 LEU 76 HB3 -0.07 0.00 0.15 -0.04 1.64 1.69 1pa6A1 LEU 76 HG -0.04 -0.07 -0.10 -0.04 1.64 1.39 1pa6A1 LEU 76 HD13 -0.12 -0.01 -0.15 -0.04 0.93 0.60 1pa6A1 LEU 76 HD23 -0.15 0.01 -0.31 -0.04 0.89 0.40 1pa6A1 LYS 77 H -0.05 0.73 0.40 -0.55 8.42 8.94 1pa6A1 LYS 77 HA -0.04 0.26 1.05 -0.75 4.32 4.83 1pa6A1 LYS 77 HB2 -0.20 -0.13 0.12 -0.04 1.87 1.61 1pa6A1 LYS 77 HB3 -0.49 0.07 -0.00 -0.04 1.79 1.32 1pa6A1 LYS 77 HG2 -0.43 0.09 -0.07 -0.04 1.46 1.01 1pa6A1 LYS 77 HG3 -0.18 -0.06 -0.23 -0.04 1.46 0.95 1pa6A1 LYS 77 HD2 -0.30 -0.04 -0.11 -0.04 1.69 1.20 1pa6A1 LYS 77 HD3 -1.23 0.03 -0.11 -0.04 1.68 0.32 1pa6A1 LYS 77 HE2 -0.13 0.02 -0.08 -0.04 2.99 2.76 1pa6A1 LYS 77 HE3 -0.14 0.02 -0.11 -0.04 2.99 2.72 1pa6A1 ILE 78 H 0.08 0.47 0.15 -0.55 8.25 8.40 1pa6A1 ILE 78 HA 0.10 0.31 1.29 -0.75 4.18 5.12 1pa6A1 ILE 78 HB 0.01 -0.01 -0.03 -0.04 1.89 1.83 1pa6A1 ILE 78 HG12 0.03 -0.00 -0.28 -0.04 1.49 1.20 1pa6A1 ILE 78 HG13 -0.03 -0.10 -0.11 -0.04 1.21 0.93 1pa6A1 ILE 78 HG23 0.08 -0.01 -0.36 -0.04 0.93 0.60 1pa6A1 ILE 78 HD13 -0.38 0.01 -0.22 -0.04 0.88 0.24 1pa6A1 VAL 79 H 0.15 0.54 0.45 -0.55 8.24 8.83 1pa6A1 VAL 79 HA 0.09 0.20 1.05 -0.75 4.13 4.72 1pa6A1 VAL 79 HB 0.21 0.10 0.37 -0.04 2.12 2.75 1pa6A1 VAL 79 HG13 0.28 0.00 -0.08 -0.04 0.97 1.12 1pa6A1 VAL 79 HG23 0.38 -0.01 -0.07 -0.04 0.95 1.21 1pa6A1 ASP 80 H -0.07 0.65 0.34 -0.55 8.40 8.77 1pa6A1 ASP 80 HA -0.87 0.15 0.45 -0.75 4.63 3.60 1pa6A1 ASP 80 HB2 -0.35 0.10 0.28 -0.04 2.71 2.69 1pa6A1 ASP 80 HB3 -0.18 0.14 -0.02 -0.04 2.70 2.60 1pa6A1 PRO 81 HA -0.69 0.12 0.39 -0.51 4.44 3.74 1pa6A1 PRO 81 HB2 -0.34 -0.02 0.05 -0.04 2.28 1.94 1pa6A1 PRO 81 HB3 -0.36 0.09 0.09 -0.04 2.02 1.79 1pa6A1 PRO 81 HG2 -0.56 0.07 0.07 -0.04 2.03 1.57 1pa6A1 PRO 81 HG3 -1.89 0.08 0.08 -0.04 2.03 0.25 1pa6A1 PRO 81 HD2 -0.55 0.07 0.21 -0.04 3.68 3.37 1pa6A1 PRO 81 HD3 -1.17 0.16 0.22 -0.04 3.65 2.82 1pa6A1 THR 82 H -0.19 -0.02 -0.37 -0.55 8.28 7.15 1pa6A1 THR 82 HA 0.05 0.26 0.73 -0.75 4.39 4.67 1pa6A1 THR 82 HB -0.01 0.10 0.11 -0.04 4.32 4.47 1pa6A1 THR 82 HG23 -0.06 0.01 -0.03 -0.04 1.22 1.10 1pa6A1 LEU 83 H 0.06 0.59 -0.22 -0.55 8.37 8.26 1pa6A1 LEU 83 HA -0.02 0.09 0.59 -0.75 4.35 4.25 1pa6A1 LEU 83 HB2 0.00 0.11 -0.19 -0.04 1.64 1.52 1pa6A1 LEU 83 HB3 0.00 -0.16 0.01 -0.04 1.64 1.45 1pa6A1 LEU 83 HG 0.06 0.02 -0.21 -0.04 1.64 1.47 1pa6A1 LEU 83 HD13 -0.04 0.01 -0.14 -0.04 0.93 0.72 1pa6A1 LEU 83 HD23 0.04 0.02 -0.21 -0.04 0.89 0.70 1pa6A1 TYR 84 H -0.24 -0.08 0.16 -0.55 8.29 7.58 1pa6A1 TYR 84 HA 0.06 0.34 0.74 -0.75 4.56 4.94 1pa6A1 TYR 84 HB2 -0.42 -0.01 0.08 -0.04 3.06 2.67 1pa6A1 TYR 84 HB3 0.04 0.06 -0.25 -0.04 2.98 2.79 1pa6A1 TYR 84 HD2 -0.05 -0.04 -0.27 -0.04 7.15 6.75 1pa6A1 TYR 84 HE2 -0.05 0.11 -0.03 -0.04 6.85 6.84 1pa6A1 LEU 85 H -0.53 0.06 0.21 -0.55 8.37 7.56 1pa6A1 LEU 85 HA -0.11 0.06 0.84 -0.75 4.35 4.39 1pa6A1 LEU 85 HB2 -0.36 0.05 -0.26 -0.04 1.64 1.03 1pa6A1 LEU 85 HB3 -0.57 -0.02 0.00 -0.04 1.64 1.01 1pa6A1 LEU 85 HG -0.11 0.13 -0.06 -0.04 1.64 1.57 1pa6A1 LEU 85 HD13 -0.07 0.02 -0.22 -0.04 0.93 0.61 1pa6A1 LEU 85 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.67 1pa6A1 LYS 86 H -0.08 0.58 0.15 -0.55 8.42 8.51 1pa6A1 LYS 86 HA -0.10 0.07 0.54 -0.75 4.32 4.08 1pa6A1 LYS 86 HB2 -0.05 0.01 -0.02 -0.04 1.87 1.77 1pa6A1 LYS 86 HB3 -0.06 0.01 -0.02 -0.04 1.79 1.68 1pa6A1 LYS 86 HG2 -0.10 -0.02 -0.07 -0.04 1.46 1.24 1pa6A1 LYS 86 HG3 -0.08 0.01 -0.40 -0.04 1.46 0.95 1pa6A1 LYS 86 HD2 -0.04 -0.02 -0.17 -0.04 1.69 1.42 1pa6A1 LYS 86 HD3 -0.06 -0.01 -0.06 -0.04 1.68 1.52 1pa6A1 LYS 86 HE2 -0.14 -0.03 -0.04 -0.04 2.99 2.74 1pa6A1 LYS 86 HE3 -0.14 0.17 -0.10 -0.04 2.99 2.88 1pa6A1 GLN 87 H -0.06 0.15 0.13 -0.55 8.47 8.15 1pa6A1 GLN 87 HA -0.04 0.07 0.35 -0.75 4.36 3.98 1pa6A1 GLN 87 HB2 -0.03 -0.04 0.17 -0.04 2.15 2.21 1pa6A1 GLN 87 HB3 -0.02 0.05 0.05 -0.04 2.02 2.05 1pa6A1 GLN 87 HG2 -0.04 0.05 0.09 -0.04 2.40 2.47 1pa6A1 GLN 87 HG3 -0.05 -0.03 0.15 -0.04 2.39 2.42 1pa6A1 GLN 87 HE21 -0.02 0.02 0.02 -0.04 6.97 6.95 1pa6A1 GLN 87 HE22 -0.03 0.02 0.04 -0.04 7.69 7.68 1pa6A1 GLN 88 H -0.02 0.17 0.25 -0.55 8.47 8.32 1pa6A1 GLN 88 HA 0.00 -0.24 0.61 -0.75 4.36 3.98 1pa6A1 GLN 88 HB2 0.04 0.01 0.04 -0.04 2.15 2.21 1pa6A1 GLN 88 HB3 0.03 0.01 0.15 -0.04 2.02 2.17 1pa6A1 GLN 88 HG2 -0.00 0.04 0.13 -0.04 2.40 2.53 1pa6A1 GLN 88 HG3 0.02 0.00 0.18 -0.04 2.39 2.56 1pa6A1 GLN 88 HE21 0.12 0.03 0.01 -0.04 6.97 7.09 1pa6A1 GLN 88 HE22 0.06 -0.01 0.04 -0.04 7.69 7.74 1pa6A1 LYS 89 H 0.00 -0.30 0.25 -0.55 8.42 7.82 1pa6A1 LYS 89 HA 0.01 0.13 0.49 -0.75 4.32 4.19 1pa6A1 LYS 89 HB2 0.00 0.20 -0.07 -0.04 1.87 1.97 1pa6A1 LYS 89 HB3 -0.00 -0.09 -0.03 -0.04 1.79 1.63 1pa6A1 LYS 89 HG2 -0.00 0.01 -0.03 -0.04 1.46 1.40 1pa6A1 LYS 89 HG3 -0.00 0.00 -0.17 -0.04 1.46 1.25 1pa6A1 LYS 89 HD2 0.01 -0.03 0.12 -0.04 1.69 1.75 1pa6A1 LYS 89 HD3 0.01 0.04 0.08 -0.04 1.68 1.77 1pa6A1 LYS 89 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1pa6A1 LYS 89 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 1pa6A1 GLY 90 H -0.00 0.27 0.23 -0.55 8.43 8.38 1pa6A1 GLY 90 HA2 -0.00 0.24 0.82 -0.51 4.01 4.56 1pa6A1 GLY 90 HA3 -0.01 0.09 0.34 -0.51 4.01 3.93 1pa6A1 ALA 91 H -0.00 -0.26 0.21 -0.55 8.40 7.80 1pa6A1 ALA 91 HA -0.01 0.21 0.56 -0.75 4.34 4.34 1pa6A1 ALA 91 HB3 -0.02 0.03 -0.12 -0.04 1.41 1.26 1pa6A1 GLY 92 H 0.01 -0.05 -0.05 -0.55 8.43 7.79 1pa6A1 GLY 92 HA2 0.01 0.08 0.20 -0.51 4.01 3.79 1pa6A1 GLY 92 HA3 0.00 0.22 0.56 -0.51 4.01 4.29 1pa6A1 ASP 93 H 0.03 -0.06 -0.01 -0.55 8.40 7.81 1pa6A1 ASP 93 HA 0.06 0.05 0.26 -0.75 4.63 4.25 1pa6A1 ASP 93 HB2 0.08 -0.03 -0.08 -0.04 2.71 2.64 1pa6A1 ASP 93 HB3 0.07 0.17 -0.02 -0.04 2.70 2.87 1pa6A1 ALA 94 H 0.01 -0.01 -0.49 -0.55 8.40 7.37 1pa6A1 ALA 94 HA 0.04 0.02 0.54 -0.75 4.34 4.18 1pa6A1 ALA 94 HB3 0.01 0.04 -0.05 -0.04 1.41 1.37 1pa6A1 SER 95 H 0.09 0.06 0.15 -0.55 8.46 8.21 1pa6A1 SER 95 HA 0.07 0.10 0.62 -0.75 4.49 4.52 1pa6A1 SER 95 HB2 0.21 -0.06 0.15 -0.04 3.95 4.21 1pa6A1 SER 95 HB3 0.26 0.13 0.05 -0.04 3.93 4.33 1pa6A1 ASP 96 H 0.02 0.17 -0.49 -0.55 8.40 7.55 1pa6A1 ASP 96 HA -0.20 0.20 0.65 -0.75 4.63 4.53 1pa6A1 ASP 96 HB2 -0.11 -0.07 -0.46 -0.04 2.71 2.02 1pa6A1 ASP 96 HB3 -0.10 -0.16 -0.29 -0.04 2.70 2.11 1pa6A1 TYR 97 H -0.38 0.24 0.10 -0.55 8.29 7.71 1pa6A1 TYR 97 HA 0.05 0.06 0.45 -0.75 4.56 4.38 1pa6A1 TYR 97 HB2 0.08 0.14 0.07 -0.04 3.06 3.30 1pa6A1 TYR 97 HB3 0.10 0.08 -0.25 -0.04 2.98 2.87 1pa6A1 TYR 97 HD2 0.07 0.12 -0.54 -0.04 7.15 6.75 1pa6A1 TYR 97 HE2 0.06 0.00 -0.12 -0.04 6.85 6.75 1pa6A1 ALA 98 H 0.20 0.57 0.35 -0.55 8.40 8.97 1pa6A1 ALA 98 HA 0.17 0.16 0.81 -0.75 4.34 4.73 1pa6A1 ALA 98 HB3 0.21 -0.02 0.09 -0.04 1.41 1.65 1pa6A1 THR 99 H 0.22 0.57 0.44 -0.55 8.28 8.96 1pa6A1 THR 99 HA 0.13 0.21 1.10 -0.75 4.39 5.08 1pa6A1 THR 99 HB 0.10 0.03 0.07 -0.04 4.32 4.48 1pa6A1 THR 99 HG23 0.22 -0.00 -0.16 -0.04 1.22 1.24 1pa6A1 LEU 100 H 0.07 0.81 0.38 -0.55 8.37 9.08 1pa6A1 LEU 100 HA 0.19 0.32 0.97 -0.75 4.35 5.08 1pa6A1 LEU 100 HB2 0.14 -0.04 -0.17 -0.04 1.64 1.53 1pa6A1 LEU 100 HB3 0.05 -0.03 0.03 -0.04 1.64 1.65 1pa6A1 LEU 100 HG 0.03 0.01 -0.30 -0.04 1.64 1.34 1pa6A1 LEU 100 HD13 0.28 0.03 -0.17 -0.04 0.93 1.03 1pa6A1 LEU 100 HD23 0.08 -0.01 -0.19 -0.04 0.89 0.73 1pa6A1 VAL 101 H 0.07 0.64 0.32 -0.55 8.24 8.72 1pa6A1 VAL 101 HA -0.14 0.22 1.07 -0.75 4.13 4.54 1pa6A1 VAL 101 HB -0.05 -0.04 0.15 -0.04 2.12 2.14 1pa6A1 VAL 101 HG13 -0.50 -0.01 -0.12 -0.04 0.97 0.30 1pa6A1 VAL 101 HG23 -0.04 0.01 -0.16 -0.04 0.95 0.72 1pa6A1 LEU 102 H -0.21 0.75 0.33 -0.55 8.37 8.69 1pa6A1 LEU 102 HA -0.03 0.20 1.03 -0.75 4.35 4.80 1pa6A1 LEU 102 HB2 -0.19 -0.01 0.19 -0.04 1.64 1.59 1pa6A1 LEU 102 HB3 -0.06 0.03 0.04 -0.04 1.64 1.60 1pa6A1 LEU 102 HG -0.13 -0.01 -0.14 -0.04 1.64 1.32 1pa6A1 LEU 102 HD13 -0.49 0.01 -0.06 -0.04 0.93 0.35 1pa6A1 LEU 102 HD23 0.03 0.00 -0.12 -0.04 0.89 0.76 1pa6A1 TYR 103 H 0.18 0.56 0.48 -0.55 8.29 8.95 1pa6A1 TYR 103 HA 0.10 0.37 1.20 -0.75 4.56 5.48 1pa6A1 TYR 103 HB2 0.15 -0.11 0.16 -0.04 3.06 3.22 1pa6A1 TYR 103 HB3 0.35 0.03 0.05 -0.04 2.98 3.37 1pa6A1 TYR 103 HD2 0.06 0.01 -0.10 -0.04 7.15 7.08 1pa6A1 TYR 103 HE2 0.02 0.00 -0.09 -0.04 6.85 6.74 1pa6A1 ALA 104 H 0.32 0.63 0.39 -0.55 8.40 9.19 1pa6A1 ALA 104 HA 0.49 0.00 0.86 -0.75 4.34 4.94 1pa6A1 ALA 104 HB3 0.16 0.02 -0.12 -0.04 1.41 1.43 1pa6A1 LYS 105 H 0.22 0.15 0.19 -0.55 8.42 8.43 1pa6A1 LYS 105 HA 0.14 0.38 0.92 -0.75 4.32 5.01 1pa6A1 LYS 105 HB2 0.11 -0.02 0.12 -0.04 1.87 2.04 1pa6A1 LYS 105 HB3 0.07 0.02 0.12 -0.04 1.79 1.96 1pa6A1 LYS 105 HG2 -0.13 0.17 0.12 -0.04 1.46 1.58 1pa6A1 LYS 105 HG3 -0.17 -0.11 -0.02 -0.04 1.46 1.11 1pa6A1 LYS 105 HD2 0.05 0.02 0.06 -0.04 1.69 1.79 1pa6A1 LYS 105 HD3 -0.01 -0.00 0.06 -0.04 1.68 1.69 1pa6A1 LYS 105 HE2 -0.20 -0.01 0.02 -0.04 2.99 2.77 1pa6A1 LYS 105 HE3 -0.22 -0.01 0.01 -0.04 2.99 2.72 1pa6A1 ARG 106 H 0.08 0.07 -0.01 -0.55 8.46 8.06 1pa6A1 ARG 106 HA -0.15 0.23 0.75 -0.75 4.34 4.41 1pa6A1 ARG 106 HB2 -0.01 -0.03 -0.04 -0.04 1.90 1.78 1pa6A1 ARG 106 HB3 -0.05 -0.04 -0.01 -0.04 1.80 1.66 1pa6A1 ARG 106 HG2 0.04 0.14 -0.10 -0.04 1.67 1.70 1pa6A1 ARG 106 HG3 0.05 -0.08 -0.37 -0.04 1.67 1.23 1pa6A1 ARG 106 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 1pa6A1 ARG 106 HD3 0.02 0.05 -0.05 -0.04 3.22 3.20 1pa6A1 PHE 107 H -0.53 0.20 0.04 -0.55 8.34 7.51 1pa6A1 PHE 107 HA -0.53 0.11 0.28 -0.75 4.62 3.72 1pa6A1 PHE 107 HB2 -0.52 0.03 0.03 -0.04 3.15 2.65 1pa6A1 PHE 107 HB3 -0.24 -0.07 0.12 -0.04 3.06 2.84 1pa6A1 PHE 107 HD2 0.02 -0.05 -0.12 -0.04 7.28 7.08 1pa6A1 PHE 107 HE2 0.19 0.14 -0.00 -0.04 7.38 7.67 1pa6A1 PHE 107 HZ 0.40 0.03 0.00 -0.04 7.32 7.71 1pa6A1 GLU 108 H 0.03 0.07 -0.08 -0.55 8.60 8.07 1pa6A1 GLU 108 HA -0.18 0.13 0.29 -0.75 4.29 3.78 1pa6A1 GLU 108 HB2 -0.05 0.07 0.01 -0.04 2.09 2.08 1pa6A1 GLU 108 HB3 0.01 0.03 0.09 -0.04 1.99 2.08 1pa6A1 GLU 108 HG2 -0.03 -0.06 -0.14 -0.04 2.34 2.07 1pa6A1 GLU 108 HG3 -0.01 0.06 -0.04 -0.04 2.34 2.30 1pa6A1 ASP 109 H -0.08 0.18 -1.03 -0.55 8.40 6.93 1pa6A1 ASP 109 HA 0.04 0.17 0.69 -0.75 4.63 4.77 1pa6A1 ASP 109 HB2 0.06 0.06 0.02 -0.04 2.71 2.80 1pa6A1 ASP 109 HB3 0.11 -0.02 0.11 -0.04 2.70 2.87 1pa6A1 LEU 110 H -0.12 0.57 -0.18 -0.55 8.37 8.09 1pa6A1 LEU 110 HA -0.08 0.12 0.78 -0.75 4.35 4.41 1pa6A1 LEU 110 HB2 -0.29 0.07 -0.05 -0.04 1.64 1.33 1pa6A1 LEU 110 HB3 -0.30 0.04 -0.10 -0.04 1.64 1.23 1pa6A1 LEU 110 HG -0.00 -0.06 -0.41 -0.04 1.64 1.12 1pa6A1 LEU 110 HD13 0.00 0.01 -0.44 -0.04 0.93 0.46 1pa6A1 LEU 110 HD23 -0.04 0.00 -0.28 -0.04 0.89 0.54 1pa6A1 PRO 111 HA -0.71 0.03 0.39 -0.51 4.44 3.65 1pa6A1 PRO 111 HB2 -0.73 0.01 -0.24 -0.04 2.28 1.28 1pa6A1 PRO 111 HB3 -2.22 -0.01 -0.11 -0.04 2.02 -0.36 1pa6A1 PRO 111 HG2 -0.65 0.05 0.01 -0.04 2.03 1.40 1pa6A1 PRO 111 HG3 -0.97 0.01 -0.07 -0.04 2.03 0.96 1pa6A1 PRO 111 HD2 -0.76 0.08 0.13 -0.04 3.68 3.09 1pa6A1 PRO 111 HD3 -2.63 0.12 0.03 -0.04 3.65 1.14 1pa6A1 ILE 112 H -0.31 0.14 0.09 -0.55 8.25 7.63 1pa6A1 ILE 112 HA -0.55 0.22 0.80 -0.75 4.18 3.90 1pa6A1 ILE 112 HB -0.25 -0.07 0.17 -0.04 1.89 1.69 1pa6A1 ILE 112 HG12 -0.90 0.08 -0.03 -0.04 1.49 0.60 1pa6A1 ILE 112 HG13 -0.51 0.06 -0.09 -0.04 1.21 0.63 1pa6A1 ILE 112 HG23 -0.57 -0.00 -0.11 -0.04 0.93 0.20 1pa6A1 ILE 112 HD13 -0.13 -0.00 0.01 -0.04 0.88 0.72 1pa6A1 ILE 113 H -0.28 0.34 0.00 -0.55 8.25 7.77 1pa6A1 ILE 113 HA -0.09 0.02 0.69 -0.75 4.18 4.05 1pa6A1 ILE 113 HB -0.09 0.07 -0.00 -0.04 1.89 1.83 1pa6A1 ILE 113 HG12 -0.24 0.07 -0.29 -0.04 1.49 0.99 1pa6A1 ILE 113 HG13 -0.14 0.02 -0.17 -0.04 1.21 0.89 1pa6A1 ILE 113 HG23 -0.02 -0.03 -0.25 -0.04 0.93 0.58 1pa6A1 ILE 113 HD13 -0.13 -0.01 -0.22 -0.04 0.88 0.48 1pa6A1 HIS 114 H -0.02 0.10 0.17 -0.55 8.41 8.13 1pa6A1 HIS 114 HA -0.06 0.32 0.79 -0.75 4.63 4.93 1pa6A1 HIS 114 HB2 -0.22 -0.12 0.10 -0.04 3.26 2.99 1pa6A1 HIS 114 HB3 -0.73 -0.01 0.07 -0.04 3.20 2.48 1pa6A1 HIS 114 HD2 -0.10 -0.09 -0.00 -0.04 6.97 6.73 1pa6A1 HIS 114 HE1 0.24 0.43 0.16 -0.04 7.75 8.54 1pa6A1 ARG 115 H 0.03 0.06 0.05 -0.55 8.46 8.05 1pa6A1 ARG 115 HA -0.03 0.19 1.00 -0.75 4.34 4.75 1pa6A1 ARG 115 HB2 0.02 -0.04 -0.22 -0.04 1.90 1.62 1pa6A1 ARG 115 HB3 -0.00 -0.13 -0.00 -0.04 1.80 1.62 1pa6A1 ARG 115 HG2 -0.05 0.12 -0.34 -0.04 1.67 1.36 1pa6A1 ARG 115 HG3 -0.01 0.03 -0.54 -0.04 1.67 1.12 1pa6A1 ARG 115 HD2 -0.01 0.07 -0.28 -0.04 3.22 2.96 1pa6A1 ARG 115 HD3 -0.01 0.01 -0.15 -0.04 3.22 3.03 1pa6A1 ALA 116 H -0.19 0.97 0.34 -0.55 8.40 8.97 1pa6A1 ALA 116 HA 0.02 0.13 0.63 -0.75 4.34 4.36 1pa6A1 ALA 116 HB3 -0.08 0.00 0.11 -0.04 1.41 1.41 1pa6A1 GLY 117 H 0.12 0.82 0.38 -0.55 8.43 9.21 1pa6A1 GLY 117 HA2 -0.25 -0.00 0.41 -0.51 4.01 3.66 1pa6A1 GLY 117 HA3 -0.56 0.08 1.01 -0.51 4.01 4.02 1pa6A1 ASP 118 H 0.03 0.18 -0.11 -0.55 8.40 7.95 1pa6A1 ASP 118 HA 0.11 -0.04 0.57 -0.75 4.63 4.52 1pa6A1 ASP 118 HB2 0.17 0.04 0.08 -0.04 2.71 2.95 1pa6A1 ASP 118 HB3 0.29 0.25 0.23 -0.04 2.70 3.43 1pa6A1 ILE 119 H 0.22 0.57 0.35 -0.55 8.25 8.84 1pa6A1 ILE 119 HA 0.16 0.24 1.05 -0.75 4.18 4.87 1pa6A1 ILE 119 HB 0.23 -0.01 0.07 -0.04 1.89 2.14 1pa6A1 ILE 119 HG12 0.19 0.04 -0.12 -0.04 1.49 1.55 1pa6A1 ILE 119 HG13 0.17 -0.03 -0.16 -0.04 1.21 1.15 1pa6A1 ILE 119 HG23 0.21 0.02 -0.08 -0.04 0.93 1.04 1pa6A1 ILE 119 HD13 0.12 0.00 -0.17 -0.04 0.88 0.79 1pa6A1 ILE 120 H 0.12 0.56 0.36 -0.55 8.25 8.74 1pa6A1 ILE 120 HA 0.06 0.33 1.14 -0.75 4.18 4.96 1pa6A1 ILE 120 HB 0.01 -0.02 -0.14 -0.04 1.89 1.70 1pa6A1 ILE 120 HG12 -0.01 -0.02 -0.40 -0.04 1.49 1.02 1pa6A1 ILE 120 HG13 0.05 0.07 0.02 -0.04 1.21 1.31 1pa6A1 ILE 120 HG23 0.10 -0.00 -0.14 -0.04 0.93 0.85 1pa6A1 ILE 120 HD13 -0.12 -0.01 -0.16 -0.04 0.88 0.54 1pa6A1 ARG 121 H -0.04 0.76 0.42 -0.55 8.46 9.05 1pa6A1 ARG 121 HA -0.48 0.25 1.11 -0.75 4.34 4.47 1pa6A1 ARG 121 HB2 -0.83 -0.05 -0.02 -0.04 1.90 0.95 1pa6A1 ARG 121 HB3 -0.23 -0.03 0.10 -0.04 1.80 1.59 1pa6A1 ARG 121 HG2 -0.40 0.07 -0.16 -0.04 1.67 1.14 1pa6A1 ARG 121 HG3 -1.19 -0.01 -0.02 -0.04 1.67 0.41 1pa6A1 ARG 121 HD2 -0.10 -0.02 -0.08 -0.04 3.22 2.97 1pa6A1 ARG 121 HD3 -0.37 -0.03 -0.08 -0.04 3.22 2.70 1pa6A1 VAL 122 H -0.48 0.53 0.35 -0.55 8.24 8.09 1pa6A1 VAL 122 HA -0.16 0.34 1.15 -0.75 4.13 4.71 1pa6A1 VAL 122 HB -1.35 -0.07 0.03 -0.04 2.12 0.68 1pa6A1 VAL 122 HG13 -0.09 -0.00 -0.26 -0.04 0.97 0.58 1pa6A1 VAL 122 HG23 -0.11 -0.02 -0.24 -0.04 0.95 0.55 1pa6A1 HIS 123 H 0.01 0.66 0.38 -0.55 8.41 8.91 1pa6A1 HIS 123 HA 0.18 0.11 1.01 -0.75 4.63 5.17 1pa6A1 HIS 123 HB2 -0.08 -0.01 0.10 -0.04 3.26 3.23 1pa6A1 HIS 123 HB3 0.03 0.06 0.00 -0.04 3.20 3.25 1pa6A1 HIS 123 HD2 -0.11 0.16 -0.11 -0.04 6.97 6.87 1pa6A1 HIS 123 HE1 -0.87 0.01 -0.04 -0.04 7.75 6.81 1pa6A1 ARG 124 H 0.79 0.12 -0.00 -0.55 8.46 8.81 1pa6A1 ARG 124 HA 0.11 -0.04 0.32 -0.75 4.34 3.98 1pa6A1 ARG 124 HB2 0.12 0.15 -0.08 -0.04 1.90 2.04 1pa6A1 ARG 124 HB3 0.10 -0.04 0.12 -0.04 1.80 1.93 1pa6A1 ARG 124 HG2 0.21 0.00 0.02 -0.04 1.67 1.86 1pa6A1 ARG 124 HG3 0.23 -0.09 -0.11 -0.04 1.67 1.66 1pa6A1 ARG 124 HD2 0.04 -0.05 0.01 -0.04 3.22 3.19 1pa6A1 ARG 124 HD3 0.04 0.41 0.06 -0.04 3.22 3.69 1pa6A1 ALA 125 H 0.10 0.53 0.20 -0.55 8.40 8.68 1pa6A1 ALA 125 HA 0.15 0.24 0.92 -0.75 4.34 4.90 1pa6A1 ALA 125 HB3 0.31 -0.02 -0.13 -0.04 1.41 1.53 1pa6A1 THR 126 H 0.14 0.66 0.38 -0.55 8.28 8.91 1pa6A1 THR 126 HA 0.07 0.22 0.78 -0.75 4.39 4.70 1pa6A1 THR 126 HB 0.03 0.06 -0.03 -0.04 4.32 4.33 1pa6A1 THR 126 HG23 0.05 0.01 -0.17 -0.04 1.22 1.07 1pa6A1 LEU 127 H -0.02 0.18 0.12 -0.55 8.37 8.11 1pa6A1 LEU 127 HA -0.25 0.34 1.08 -0.75 4.35 4.76 1pa6A1 LEU 127 HB2 -0.51 -0.06 -0.15 -0.04 1.64 0.88 1pa6A1 LEU 127 HB3 -0.16 0.09 0.05 -0.04 1.64 1.59 1pa6A1 LEU 127 HG -0.30 -0.03 -0.37 -0.04 1.64 0.90 1pa6A1 LEU 127 HD13 -1.40 0.01 -0.24 -0.04 0.93 -0.74 1pa6A1 LEU 127 HD23 -0.24 0.02 -0.34 -0.04 0.89 0.29 1pa6A1 ARG 128 H -0.18 0.60 0.35 -0.55 8.46 8.69 1pa6A1 ARG 128 HA -0.06 0.15 0.71 -0.75 4.34 4.39 1pa6A1 ARG 128 HB2 -0.00 -0.01 0.12 -0.04 1.90 1.96 1pa6A1 ARG 128 HB3 -0.02 0.04 -0.29 -0.04 1.80 1.48 1pa6A1 ARG 128 HG2 -0.01 0.05 -0.08 -0.04 1.67 1.59 1pa6A1 ARG 128 HG3 0.04 0.03 -0.50 -0.04 1.67 1.21 1pa6A1 ARG 128 HD2 0.01 -0.01 -0.11 -0.04 3.22 3.06 1pa6A1 ARG 128 HD3 0.02 -0.04 -0.11 -0.04 3.22 3.05 1pa6A1 LEU 129 H -0.01 0.18 0.15 -0.55 8.37 8.14 1pa6A1 LEU 129 HA -0.00 0.18 0.55 -0.75 4.35 4.32 1pa6A1 LEU 129 HB2 -0.01 0.01 0.12 -0.04 1.64 1.71 1pa6A1 LEU 129 HB3 -0.00 -0.05 -0.04 -0.04 1.64 1.51 1pa6A1 LEU 129 HG -0.02 -0.05 -0.27 -0.04 1.64 1.26 1pa6A1 LEU 129 HD13 -0.04 0.02 -0.21 -0.04 0.93 0.66 1pa6A1 LEU 129 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.78 1pa6A1 TYR 130 H 0.10 0.74 0.15 -0.55 8.29 8.73 1pa6A1 TYR 130 HA 0.00 0.11 0.83 -0.75 4.56 4.74 1pa6A1 TYR 130 HB2 0.01 0.03 -0.14 -0.04 3.06 2.92 1pa6A1 TYR 130 HB3 0.02 0.06 0.10 -0.04 2.98 3.12 1pa6A1 TYR 130 HD2 0.03 0.02 -0.03 -0.04 7.15 7.13 1pa6A1 TYR 130 HE2 0.03 -0.00 -0.05 -0.04 6.85 6.79 1pa6A1 ASN 131 H -0.18 0.19 0.03 -0.55 8.53 8.02 1pa6A1 ASN 131 HA -0.15 0.03 0.32 -0.75 4.76 4.20 1pa6A1 ASN 131 HB2 -0.35 0.12 -0.15 -0.04 2.88 2.46 1pa6A1 ASN 131 HB3 -0.18 0.03 0.18 -0.04 2.79 2.77 1pa6A1 ASN 131 HD21 -0.52 0.01 -0.04 -0.04 7.03 6.44 1pa6A1 ASN 131 HD22 -0.68 0.04 -0.10 -0.04 7.74 6.96 1pa6A1 GLY 132 H -0.05 0.04 -0.27 -0.55 8.43 7.60 1pa6A1 GLY 132 HA2 -0.04 -0.02 0.28 -0.51 4.01 3.72 1pa6A1 GLY 132 HA3 -0.05 0.17 0.56 -0.51 4.01 4.19 1pa6A1 GLN 133 H -0.00 0.54 -0.39 -0.55 8.47 8.07 1pa6A1 GLN 133 HA -0.02 0.21 1.15 -0.75 4.36 4.95 1pa6A1 GLN 133 HB2 -0.01 0.06 0.10 -0.04 2.15 2.26 1pa6A1 GLN 133 HB3 -0.04 -0.00 -0.09 -0.04 2.02 1.84 1pa6A1 GLN 133 HG2 0.07 0.00 -0.04 -0.04 2.40 2.40 1pa6A1 GLN 133 HG3 0.10 0.11 0.04 -0.04 2.39 2.59 1pa6A1 GLN 133 HE21 0.16 -0.08 -0.14 -0.04 6.97 6.87 1pa6A1 GLN 133 HE22 0.11 -0.16 -1.05 -0.04 7.69 6.55 1pa6A1 ARG 134 H -0.01 0.15 0.15 -0.55 8.46 8.20 1pa6A1 ARG 134 HA -0.09 0.07 0.43 -0.75 4.34 4.00 1pa6A1 ARG 134 HB2 0.03 -0.06 0.16 -0.04 1.90 1.98 1pa6A1 ARG 134 HB3 -0.20 0.04 -0.04 -0.04 1.80 1.56 1pa6A1 ARG 134 HG2 -0.07 0.03 -0.06 -0.04 1.67 1.52 1pa6A1 ARG 134 HG3 -0.03 -0.04 0.04 -0.04 1.67 1.59 1pa6A1 ARG 134 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.16 1pa6A1 ARG 134 HD3 0.03 -0.08 -0.05 -0.04 3.22 3.08 1pa6A1 GLN 135 H -0.12 0.72 0.42 -0.55 8.47 8.94 1pa6A1 GLN 135 HA 0.07 0.17 1.09 -0.75 4.36 4.94 1pa6A1 GLN 135 HB2 0.10 0.02 -0.03 -0.04 2.15 2.21 1pa6A1 GLN 135 HB3 0.01 -0.00 0.12 -0.04 2.02 2.11 1pa6A1 GLN 135 HG2 0.03 0.08 -0.32 -0.04 2.40 2.14 1pa6A1 GLN 135 HG3 0.04 -0.03 -0.12 -0.04 2.39 2.24 1pa6A1 GLN 135 HE21 -1.04 -0.03 -0.09 -0.04 6.97 5.77 1pa6A1 GLN 135 HE22 -0.21 0.02 -0.10 -0.04 7.69 7.36 1pa6A1 PHE 136 H 0.30 0.76 0.39 -0.55 8.34 9.24 1pa6A1 PHE 136 HA 0.08 0.22 0.81 -0.75 4.62 4.97 1pa6A1 PHE 136 HB2 0.12 -0.02 0.12 -0.04 3.15 3.33 1pa6A1 PHE 136 HB3 0.26 -0.02 -0.09 -0.04 3.06 3.17 1pa6A1 PHE 136 HD2 0.06 0.09 -0.15 -0.04 7.28 7.24 1pa6A1 PHE 136 HE2 -0.07 -0.02 -0.14 -0.04 7.38 7.11 1pa6A1 PHE 136 HZ -0.14 0.10 -0.07 -0.04 7.32 7.17 1pa6A1 ASN 137 H 0.17 0.75 0.40 -0.55 8.53 9.31 1pa6A1 ASN 137 HA 0.16 0.25 1.08 -0.75 4.76 5.50 1pa6A1 ASN 137 HB2 0.11 0.01 0.13 -0.04 2.88 3.08 1pa6A1 ASN 137 HB3 0.22 -0.04 0.02 -0.04 2.79 2.95 1pa6A1 ASN 137 HD21 0.01 -0.02 -0.16 -0.04 7.03 6.81 1pa6A1 ASN 137 HD22 0.04 0.03 -0.10 -0.04 7.74 7.67 1pa6A1 ALA 138 H 0.17 0.57 0.33 -0.55 8.40 8.93 1pa6A1 ALA 138 HA 0.11 0.18 0.99 -0.75 4.34 4.86 1pa6A1 ALA 138 HB3 0.12 0.01 -0.05 -0.04 1.41 1.44 1pa6A1 ASN 139 H -0.01 0.24 0.18 -0.55 8.53 8.40 1pa6A1 ASN 139 HA -0.10 0.12 0.91 -0.75 4.76 4.94 1pa6A1 ASN 139 HB2 -0.34 -0.02 0.27 -0.04 2.88 2.75 1pa6A1 ASN 139 HB3 -1.78 -0.02 0.09 -0.04 2.79 1.03 1pa6A1 ASN 139 HD21 -0.06 0.04 -0.01 -0.04 7.03 6.96 1pa6A1 ASN 139 HD22 -0.15 0.00 0.04 -0.04 7.74 7.59 1pa6A1 VAL 140 H 0.04 0.61 0.40 -0.55 8.24 8.74 1pa6A1 VAL 140 HA 0.03 0.19 0.42 -0.75 4.13 4.01 1pa6A1 VAL 140 HB 0.17 -0.02 0.10 -0.04 2.12 2.33 1pa6A1 VAL 140 HG13 0.12 0.08 0.08 -0.04 0.97 1.21 1pa6A1 VAL 140 HG23 0.23 0.01 -0.03 -0.04 0.95 1.12 1pa6A1 PHE 141 H -0.08 0.18 -0.09 -0.55 8.34 7.79 1pa6A1 PHE 141 HA 0.08 0.09 0.45 -0.75 4.62 4.48 1pa6A1 PHE 141 HB2 0.09 0.06 0.13 -0.04 3.15 3.39 1pa6A1 PHE 141 HB3 0.10 -0.23 0.13 -0.04 3.06 3.02 1pa6A1 PHE 141 HD2 0.13 0.00 -0.36 -0.04 7.28 7.01 1pa6A1 PHE 141 HE2 0.02 0.00 -0.09 -0.04 7.38 7.28 1pa6A1 PHE 141 HZ -0.05 0.01 -0.05 -0.04 7.32 7.19 1pa6A1 TYR 142 H -0.18 0.27 -0.65 -0.55 8.29 7.18 1pa6A1 TYR 142 HA 0.07 0.25 1.12 -0.75 4.56 5.25 1pa6A1 TYR 142 HB2 -0.14 -0.05 -0.02 -0.04 3.06 2.80 1pa6A1 TYR 142 HB3 -0.23 -0.06 0.25 -0.04 2.98 2.90 1pa6A1 TYR 142 HD2 0.02 0.00 0.06 -0.04 7.15 7.19 1pa6A1 TYR 142 HE2 0.02 -0.00 -0.01 -0.04 6.85 6.82 1pa6A1 SER 143 H -0.08 0.09 0.25 -0.55 8.46 8.17 1pa6A1 SER 143 HA -0.24 0.25 0.90 -0.75 4.49 4.65 1pa6A1 SER 143 HB2 -0.25 -0.01 0.17 -0.04 3.95 3.82 1pa6A1 SER 143 HB3 -0.97 -0.00 -0.12 -0.04 3.93 2.80 1pa6A1 SER 144 H -0.04 0.20 0.20 -0.55 8.46 8.27 1pa6A1 SER 144 HA 0.05 0.27 0.82 -0.75 4.49 4.88 1pa6A1 SER 144 HB2 0.03 -0.13 -0.53 -0.04 3.95 3.28 1pa6A1 SER 144 HB3 0.08 0.03 0.00 -0.04 3.93 3.99 1pa6A1 SER 145 H 0.05 0.35 0.32 -0.55 8.46 8.64 1pa6A1 SER 145 HA -0.07 0.12 0.71 -0.75 4.49 4.49 1pa6A1 SER 145 HB2 -0.25 0.08 0.07 -0.04 3.95 3.81 1pa6A1 SER 145 HB3 -0.12 0.12 -0.14 -0.04 3.93 3.75 1pa6A1 TRP 146 H -0.58 0.20 0.28 -0.55 7.97 7.32 1pa6A1 TRP 146 HA -0.23 0.43 1.15 -0.75 4.62 5.22 1pa6A1 TRP 146 HB2 -0.16 -0.02 0.04 -0.04 3.23 3.06 1pa6A1 TRP 146 HB3 -0.13 -0.01 -0.06 -0.04 3.23 3.00 1pa6A1 TRP 146 HD1 -0.08 -0.03 -0.09 -0.04 7.22 6.98 1pa6A1 TRP 146 HE1 -0.11 0.56 0.06 -0.04 10.20 10.67 1pa6A1 TRP 146 HE3 -0.20 0.01 -0.47 -0.04 7.59 6.88 1pa6A1 TRP 146 HZ2 -0.20 0.11 -0.75 -0.04 7.44 6.56 1pa6A1 TRP 146 HZ3 -0.26 -0.04 -0.45 -0.04 7.13 6.33 1pa6A1 TRP 146 HH2 -0.23 0.05 -0.32 -0.04 7.19 6.66 1pa6A1 ALA 147 H 0.12 0.44 0.39 -0.55 8.40 8.80 1pa6A1 ALA 147 HA -0.16 0.17 0.93 -0.75 4.34 4.53 1pa6A1 ALA 147 HB3 -0.29 0.01 -0.03 -0.04 1.41 1.06 1pa6A1 LEU 148 H -0.31 0.81 0.40 -0.55 8.37 8.73 1pa6A1 LEU 148 HA -0.12 0.33 1.22 -0.75 4.35 5.03 1pa6A1 LEU 148 HB2 -0.98 -0.08 0.12 -0.04 1.64 0.67 1pa6A1 LEU 148 HB3 -0.67 0.00 0.03 -0.04 1.64 0.96 1pa6A1 LEU 148 HG 0.18 -0.03 -0.24 -0.04 1.64 1.50 1pa6A1 LEU 148 HD13 -0.14 -0.02 -0.13 -0.04 0.93 0.60 1pa6A1 LEU 148 HD23 -0.12 0.02 -0.12 -0.04 0.89 0.63 1pa6A1 PHE 149 H 0.15 0.80 0.34 -0.55 8.34 9.08 1pa6A1 PHE 149 HA 0.05 0.10 0.99 -0.75 4.62 5.01 1pa6A1 PHE 149 HB2 0.08 -0.06 -0.03 -0.04 3.15 3.10 1pa6A1 PHE 149 HB3 0.09 0.15 -0.07 -0.04 3.06 3.20 1pa6A1 PHE 149 HD2 -0.01 0.04 -0.39 -0.04 7.28 6.88 1pa6A1 PHE 149 HE2 -0.14 0.10 -0.27 -0.04 7.38 7.04 1pa6A1 PHE 149 HZ -0.10 0.01 -0.17 -0.04 7.32 7.02 1pa6A1 SER 150 H 0.44 0.22 0.13 -0.55 8.46 8.70 1pa6A1 SER 150 HA 0.31 -0.06 0.56 -0.75 4.49 4.55 1pa6A1 SER 150 HB2 0.17 -0.13 -0.01 -0.04 3.95 3.93 1pa6A1 SER 150 HB3 0.16 0.18 -0.04 -0.04 3.93 4.19 1pa6A1 THR 151 H 0.10 -0.02 0.20 -0.55 8.28 8.01 1pa6A1 THR 151 HA 0.09 0.18 0.74 -0.75 4.39 4.65 1pa6A1 THR 151 HB -0.00 -0.12 -0.00 -0.04 4.32 4.16 1pa6A1 THR 151 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.09 1pa6A1 ASP 152 H 0.01 -0.08 0.03 -0.55 8.40 7.82 1pa6A1 ASP 152 HA 0.01 0.15 0.60 -0.75 4.63 4.63 1pa6A1 ASP 152 HB2 -0.02 0.11 0.11 -0.04 2.71 2.87 1pa6A1 ASP 152 HB3 -0.01 -0.05 0.16 -0.04 2.70 2.77 1pa6A1 LYS 153 H 0.00 0.10 0.12 -0.55 8.42 8.09 1pa6A1 LYS 153 HA 0.02 0.09 0.33 -0.75 4.32 4.01 1pa6A1 LYS 153 HB2 0.00 -0.05 0.13 -0.04 1.87 1.91 1pa6A1 LYS 153 HB3 0.01 0.03 0.01 -0.04 1.79 1.79 1pa6A1 LYS 153 HG2 0.01 -0.04 0.10 -0.04 1.46 1.49 1pa6A1 LYS 153 HG3 0.01 0.04 0.04 -0.04 1.46 1.51 1pa6A1 LYS 153 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 1pa6A1 LYS 153 HD3 0.02 0.02 -0.00 -0.04 1.68 1.68 1pa6A1 LYS 153 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 1pa6A1 LYS 153 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1pa6A1 ARG 154 H -0.01 0.05 -0.15 -0.55 8.46 7.80 1pa6A1 ARG 154 HA -0.02 0.16 0.81 -0.75 4.34 4.54 1pa6A1 ARG 154 HB2 -0.03 -0.01 -0.05 -0.04 1.90 1.77 1pa6A1 ARG 154 HB3 -0.05 -0.04 -0.03 -0.04 1.80 1.64 1pa6A1 ARG 154 HG2 -0.01 0.02 -0.05 -0.04 1.67 1.59 1pa6A1 ARG 154 HG3 -0.01 -0.13 -0.20 -0.04 1.67 1.29 1pa6A1 ARG 154 HD2 -0.01 -0.05 -0.06 -0.04 3.22 3.05 1pa6A1 ARG 154 HD3 -0.02 0.04 -0.19 -0.04 3.22 3.01 1pa6A1 SER 155 H -0.14 0.11 0.10 -0.55 8.46 7.99 1pa6A1 SER 155 HA -0.36 0.11 0.55 -0.75 4.49 4.04 1pa6A1 SER 155 HB2 -1.37 0.00 0.12 -0.04 3.95 2.66 1pa6A1 SER 155 HB3 -0.71 0.10 0.09 -0.04 3.93 3.37 1pa6A1 VAL 156 H -0.31 0.15 0.12 -0.55 8.24 7.65 1pa6A1 VAL 156 HA -0.09 0.15 0.30 -0.75 4.13 3.74 1pa6A1 VAL 156 HB -0.12 -0.04 0.10 -0.04 2.12 2.02 1pa6A1 VAL 156 HG13 -0.15 0.04 -0.12 -0.04 0.97 0.71 1pa6A1 VAL 156 HG23 -0.05 0.00 -0.03 -0.04 0.95 0.83 1pa6A1 THR 157 H -0.17 0.07 -0.11 -0.55 8.28 7.53 1pa6A1 THR 157 HA -0.07 0.14 0.33 -0.75 4.39 4.04 1pa6A1 THR 157 HB -0.06 -0.06 0.04 -0.04 4.32 4.20 1pa6A1 THR 157 HG23 -0.00 0.03 -0.12 -0.04 1.22 1.09 1pa6A1 GLN 158 H -0.13 -0.02 -0.37 -0.55 8.47 7.40 1pa6A1 GLN 158 HA -0.03 0.10 0.34 -0.75 4.36 4.02 1pa6A1 GLN 158 HB2 -0.08 -0.14 0.10 -0.04 2.15 1.98 1pa6A1 GLN 158 HB3 -0.03 0.23 -0.10 -0.04 2.02 2.08 1pa6A1 GLN 158 HG2 -0.01 0.09 -0.14 -0.04 2.40 2.30 1pa6A1 GLN 158 HG3 -0.04 -0.05 -0.04 -0.04 2.39 2.22 1pa6A1 GLN 158 HE21 0.06 -0.00 0.01 -0.04 6.97 7.00 1pa6A1 GLN 158 HE22 0.05 0.08 -0.03 -0.04 7.69 7.75 1pa6A1 GLU 159 H -0.07 0.49 -0.20 -0.55 8.60 8.27 1pa6A1 GLU 159 HA -0.02 0.05 0.44 -0.75 4.29 4.00 1pa6A1 GLU 159 HB2 -0.03 0.11 0.02 -0.04 2.09 2.14 1pa6A1 GLU 159 HB3 -0.02 0.01 0.03 -0.04 1.99 1.96 1pa6A1 GLU 159 HG2 -0.03 -0.10 -0.08 -0.04 2.34 2.09 1pa6A1 GLU 159 HG3 -0.06 0.37 -0.13 -0.04 2.34 2.47 1pa6A1 ILE 160 H -0.04 0.37 -0.24 -0.55 8.25 7.79 1pa6A1 ILE 160 HA -0.01 0.08 0.41 -0.75 4.18 3.90 1pa6A1 ILE 160 HB -0.03 0.06 0.10 -0.04 1.89 1.98 1pa6A1 ILE 160 HG12 -0.01 0.06 -0.04 -0.04 1.49 1.46 1pa6A1 ILE 160 HG13 -0.03 0.15 -0.00 -0.04 1.21 1.28 1pa6A1 ILE 160 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.75 1pa6A1 ILE 160 HD13 -0.05 -0.05 -0.24 -0.04 0.88 0.50 1pa6A1 ASN 161 H -0.02 0.28 -0.29 -0.55 8.53 7.96 1pa6A1 ASN 161 HA -0.01 0.16 0.72 -0.75 4.76 4.88 1pa6A1 ASN 161 HB2 -0.01 -0.02 0.02 -0.04 2.88 2.83 1pa6A1 ASN 161 HB3 -0.00 -0.04 0.06 -0.04 2.79 2.77 1pa6A1 ASN 161 HD21 -0.00 -0.07 -0.04 -0.04 7.03 6.87 1pa6A1 ASN 161 HD22 -0.01 -0.03 -0.09 -0.04 7.74 7.57 1pa6A1 ASN 162 H -0.01 0.15 -0.50 -0.55 8.53 7.62 1pa6A1 ASN 162 HA -0.01 -0.02 0.35 -0.75 4.76 4.33 1pa6A1 ASN 162 HB2 -0.00 0.04 -0.09 -0.04 2.88 2.78 1pa6A1 ASN 162 HB3 -0.00 0.15 0.09 -0.04 2.79 2.98 1pa6A1 ASN 162 HD21 -0.00 -0.07 0.02 -0.04 7.03 6.94 1pa6A1 ASN 162 HD22 -0.00 0.03 0.11 -0.04 7.74 7.83 1pa6A1 GLN 163 H -0.01 0.56 0.09 -0.55 8.47 8.57 1pa6A1 GLN 163 HA -0.00 0.19 0.81 -0.75 4.36 4.60 1pa6A1 GLN 163 HB2 -0.01 -0.16 -0.04 -0.04 2.15 1.90 1pa6A1 GLN 163 HB3 0.00 0.02 0.02 -0.04 2.02 2.02 1pa6A1 GLN 163 HG2 -0.00 0.08 -0.13 -0.04 2.40 2.31 1pa6A1 GLN 163 HG3 -0.01 -0.01 -0.38 -0.04 2.39 1.96 1pa6A1 GLN 163 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.86 1pa6A1 GLN 163 HE22 0.00 0.04 -0.03 -0.04 7.69 7.66 1pa6A1 ASP 164 H 0.01 0.19 0.12 -0.55 8.40 8.16 1pa6A1 ASP 164 HA 0.00 0.12 0.75 -0.75 4.63 4.75 1pa6A1 ASP 164 HB2 0.01 -0.00 0.03 -0.04 2.71 2.70 1pa6A1 ASP 164 HB3 0.01 0.07 -0.05 -0.04 2.70 2.69 1pa6A1 ALA 165 H 0.02 0.16 0.07 -0.55 8.40 8.10 1pa6A1 ALA 165 HA 0.04 0.04 0.51 -0.75 4.34 4.17 1pa6A1 ALA 165 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 1pa6A1 VAL 166 H 0.05 0.14 0.17 -0.55 8.24 8.04 1pa6A1 VAL 166 HA 0.03 0.07 0.32 -0.75 4.13 3.79 1pa6A1 VAL 166 HB 0.05 -0.04 0.10 -0.04 2.12 2.18 1pa6A1 VAL 166 HG13 0.03 -0.00 -0.05 -0.04 0.97 0.90 1pa6A1 VAL 166 HG23 0.04 0.01 0.09 -0.04 0.95 1.05 1pa6A1 SER 167 H 0.06 0.22 -0.19 -0.55 8.46 8.00 1pa6A1 SER 167 HA 0.04 0.17 0.38 -0.75 4.49 4.32 1pa6A1 SER 167 HB2 0.03 -0.03 0.12 -0.04 3.95 4.03 1pa6A1 SER 167 HB3 0.03 0.27 -0.07 -0.04 3.93 4.12 1pa6A1 ASP 168 H 0.04 0.20 0.11 -0.55 8.40 8.20 1pa6A1 ASP 168 HA 0.09 0.19 0.48 -0.75 4.63 4.64 1pa6A1 ASP 168 HB2 0.03 -0.02 0.06 -0.04 2.71 2.75 1pa6A1 ASP 168 HB3 0.05 0.07 0.15 -0.04 2.70 2.93 1pa6A1 THR 169 H 0.08 -0.02 -0.70 -0.55 8.28 7.10 1pa6A1 THR 169 HA 0.10 0.24 0.85 -0.75 4.39 4.83 1pa6A1 THR 169 HB 0.04 -0.01 0.07 -0.04 4.32 4.39 1pa6A1 THR 169 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.98 1pa6A1 THR 170 H 0.14 0.30 -0.13 -0.55 8.28 8.04 1pa6A1 THR 170 HA 0.08 0.20 0.76 -0.75 4.39 4.68 1pa6A1 THR 170 HB 0.08 -0.03 0.13 -0.04 4.32 4.46 1pa6A1 THR 170 HG23 0.05 0.03 -0.13 -0.04 1.22 1.12 1pa6A1 PRO 171 HA -0.73 0.13 0.63 -0.51 4.44 3.97 1pa6A1 PRO 171 HB2 -0.20 -0.01 -0.05 -0.04 2.28 1.98 1pa6A1 PRO 171 HB3 -0.92 0.04 0.06 -0.04 2.02 1.15 1pa6A1 PRO 171 HG2 -0.42 0.02 -0.04 -0.04 2.03 1.54 1pa6A1 PRO 171 HG3 -0.67 0.04 -0.09 -0.04 2.03 1.26 1pa6A1 PRO 171 HD2 -0.14 0.09 0.17 -0.04 3.68 3.76 1pa6A1 PRO 171 HD3 0.01 0.25 0.25 -0.04 3.65 4.12 1pa6A1 PHE 172 H -0.28 0.25 0.28 -0.55 8.34 8.03 1pa6A1 PHE 172 HA -0.01 0.16 0.64 -0.75 4.62 4.66 1pa6A1 PHE 172 HB2 -0.00 -0.04 0.15 -0.04 3.15 3.21 1pa6A1 PHE 172 HB3 0.00 -0.01 0.10 -0.04 3.06 3.11 1pa6A1 PHE 172 HD2 0.01 0.01 -0.12 -0.04 7.28 7.14 1pa6A1 PHE 172 HE2 0.02 0.06 -0.30 -0.04 7.38 7.12 1pa6A1 PHE 172 HZ 0.01 0.02 -0.05 -0.04 7.32 7.25 1pa6A1 SER 173 H -0.39 0.26 -0.08 -0.55 8.46 7.70 1pa6A1 SER 173 HA -0.21 0.16 0.51 -0.75 4.49 4.20 1pa6A1 SER 173 HB2 0.13 0.10 -0.19 -0.04 3.95 3.95 1pa6A1 SER 173 HB3 -0.16 -0.12 -0.07 -0.04 3.93 3.54 1pa6A1 PHE 174 H -0.72 0.38 0.15 -0.55 8.34 7.60 1pa6A1 PHE 174 HA -1.24 0.01 0.50 -0.75 4.62 3.13 1pa6A1 PHE 174 HB2 -0.56 0.17 0.19 -0.04 3.15 2.91 1pa6A1 PHE 174 HB3 -0.47 -0.04 -0.04 -0.04 3.06 2.47 1pa6A1 PHE 174 HD2 -0.34 0.15 -0.49 -0.04 7.28 6.56 1pa6A1 PHE 174 HE2 -0.18 0.03 -0.40 -0.04 7.38 6.78 1pa6A1 PHE 174 HZ -0.13 0.02 -0.11 -0.04 7.32 7.05 1pa6A1 SER 175 H -1.28 0.42 0.30 -0.55 8.46 7.35 1pa6A1 SER 175 HA -0.65 0.16 0.77 -0.75 4.49 4.02 1pa6A1 SER 175 HB2 -0.36 0.02 0.17 -0.04 3.95 3.74 1pa6A1 SER 175 HB3 -1.44 0.04 0.08 -0.04 3.93 2.57 1pa6A1 SER 176 H -0.21 0.06 0.16 -0.55 8.46 7.92 1pa6A1 SER 176 HA -0.10 0.00 0.35 -0.75 4.49 3.99 1pa6A1 SER 176 HB2 -0.06 -0.14 0.22 -0.04 3.95 3.92 1pa6A1 SER 176 HB3 -0.10 0.03 -0.08 -0.04 3.93 3.73 1pa6A1 LYS 177 H -0.10 0.10 0.15 -0.55 8.42 8.01 1pa6A1 LYS 177 HA -0.16 0.19 0.63 -0.75 4.32 4.23 1pa6A1 LYS 177 HB2 -0.25 -0.02 0.09 -0.04 1.87 1.65 1pa6A1 LYS 177 HB3 -0.43 0.01 0.08 -0.04 1.79 1.41 1pa6A1 LYS 177 HG2 -0.13 0.04 -0.01 -0.04 1.46 1.32 1pa6A1 LYS 177 HG3 -0.10 -0.06 -0.02 -0.04 1.46 1.23 1pa6A1 LYS 177 HD2 -0.05 -0.00 0.02 -0.04 1.69 1.62 1pa6A1 LYS 177 HD3 -0.08 0.01 0.01 -0.04 1.68 1.58 1pa6A1 LYS 177 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.90 1pa6A1 LYS 177 HE3 -0.04 -0.01 -0.00 -0.04 2.99 2.90 1pa6A1 HIS 178 H -0.04 0.11 -0.08 -0.55 8.41 7.85 1pa6A1 HIS 178 HA -0.07 0.21 0.85 -0.75 4.63 4.88 1pa6A1 HIS 178 HB2 -0.07 -0.03 -0.05 -0.04 3.26 3.06 1pa6A1 HIS 178 HB3 -0.11 -0.00 -0.08 -0.04 3.20 2.97 1pa6A1 HIS 178 HD2 -0.02 -0.03 -0.09 -0.04 6.97 6.78 1pa6A1 HIS 178 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 1pa6A1 ALA 179 H -0.34 0.27 0.09 -0.55 8.40 7.87 1pa6A1 ALA 179 HA -0.38 0.13 0.72 -0.75 4.34 4.06 1pa6A1 ALA 179 HB3 -1.15 0.03 -0.07 -0.04 1.41 0.18 1pa6A1 THR 180 H -0.18 0.23 0.08 -0.55 8.28 7.86 1pa6A1 THR 180 HA -0.10 0.21 0.98 -0.75 4.39 4.74 1pa6A1 THR 180 HB -0.05 0.00 0.03 -0.04 4.32 4.26 1pa6A1 THR 180 HG23 -0.02 -0.01 -0.21 -0.04 1.22 0.94 1pa6A1 ILE 181 H -0.03 0.25 0.07 -0.55 8.25 7.99 1pa6A1 ILE 181 HA 0.03 0.14 0.90 -0.75 4.18 4.50 1pa6A1 ILE 181 HB 0.03 0.00 0.14 -0.04 1.89 2.02 1pa6A1 ILE 181 HG12 0.26 0.21 -0.02 -0.04 1.49 1.90 1pa6A1 ILE 181 HG13 0.18 -0.02 -0.11 -0.04 1.21 1.23 1pa6A1 ILE 181 HG23 0.00 0.01 -0.14 -0.04 0.93 0.76 1pa6A1 ILE 181 HD13 0.00 -0.07 -0.37 -0.04 0.88 0.40 1pa6A1 GLU 182 H 0.05 0.16 0.05 -0.55 8.60 8.31 1pa6A1 GLU 182 HA 0.02 0.15 0.51 -0.75 4.29 4.21 1pa6A1 GLU 182 HB2 0.07 -0.04 0.08 -0.04 2.09 2.16 1pa6A1 GLU 182 HB3 0.04 -0.07 0.11 -0.04 1.99 2.04 1pa6A1 GLU 182 HG2 0.07 0.03 -0.02 -0.04 2.34 2.39 1pa6A1 GLU 182 HG3 0.10 0.11 0.02 -0.04 2.34 2.53 1pa6A1 LYS 183 H 0.01 0.19 0.18 -0.55 8.42 8.24 1pa6A1 LYS 183 HA -0.01 0.12 0.39 -0.75 4.32 4.07 1pa6A1 LYS 183 HB2 0.00 -0.02 0.14 -0.04 1.87 1.95 1pa6A1 LYS 183 HB3 -0.01 0.04 0.04 -0.04 1.79 1.83 1pa6A1 LYS 183 HG2 -0.00 -0.01 0.13 -0.04 1.46 1.53 1pa6A1 LYS 183 HG3 -0.00 0.04 0.06 -0.04 1.46 1.52 1pa6A1 LYS 183 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 1pa6A1 LYS 183 HD3 -0.01 0.00 0.02 -0.04 1.68 1.66 1pa6A1 LYS 183 HE2 -0.00 0.02 0.02 -0.04 2.99 2.99 1pa6A1 LYS 183 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 1pa6A1 ASN 184 H 0.01 0.09 -0.16 -0.55 8.53 7.92 1pa6A1 ASN 184 HA -0.02 0.11 0.41 -0.75 4.76 4.50 1pa6A1 ASN 184 HB2 0.01 0.04 0.06 -0.04 2.88 2.96 1pa6A1 ASN 184 HB3 0.01 0.02 0.08 -0.04 2.79 2.87 1pa6A1 ASN 184 HD21 0.16 0.14 -0.03 -0.04 7.03 7.26 1pa6A1 ASN 184 HD22 0.08 -0.01 -0.08 -0.04 7.74 7.69 1pa6A1 GLU 185 H -0.02 0.26 -0.40 -0.55 8.60 7.89 1pa6A1 GLU 185 HA -0.21 0.06 0.47 -0.75 4.29 3.85 1pa6A1 GLU 185 HB2 -0.07 0.18 0.01 -0.04 2.09 2.17 1pa6A1 GLU 185 HB3 -0.22 -0.02 0.00 -0.04 1.99 1.72 1pa6A1 GLU 185 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.32 1pa6A1 GLU 185 HG3 0.06 -0.10 0.03 -0.04 2.34 2.28 1pa6A1 ILE 186 H -0.08 0.36 -0.23 -0.55 8.25 7.75 1pa6A1 ILE 186 HA -0.13 0.03 0.30 -0.75 4.18 3.63 1pa6A1 ILE 186 HB -0.05 0.09 0.10 -0.04 1.89 1.99 1pa6A1 ILE 186 HG12 -0.04 -0.02 0.01 -0.04 1.49 1.40 1pa6A1 ILE 186 HG13 -0.04 0.08 0.09 -0.04 1.21 1.29 1pa6A1 ILE 186 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.77 1pa6A1 ILE 186 HD13 -0.02 0.00 0.03 -0.04 0.88 0.85 1pa6A1 SER 187 H -0.09 0.25 -0.37 -0.55 8.46 7.71 1pa6A1 SER 187 HA -0.08 0.04 0.40 -0.75 4.49 4.10 1pa6A1 SER 187 HB2 -0.06 -0.01 0.04 -0.04 3.95 3.87 1pa6A1 SER 187 HB3 -0.05 0.01 0.08 -0.04 3.93 3.93 1pa6A1 ILE 188 H -0.22 0.27 -0.08 -0.55 8.25 7.66 1pa6A1 ILE 188 HA -0.22 0.01 0.44 -0.75 4.18 3.66 1pa6A1 ILE 188 HB -0.72 0.09 0.16 -0.04 1.89 1.38 1pa6A1 ILE 188 HG12 -0.18 -0.02 0.05 -0.04 1.49 1.30 1pa6A1 ILE 188 HG13 -0.20 0.06 0.15 -0.04 1.21 1.18 1pa6A1 ILE 188 HG23 -0.57 -0.02 -0.08 -0.04 0.93 0.22 1pa6A1 ILE 188 HD13 -0.21 -0.02 0.00 -0.04 0.88 0.61 1pa6A1 LEU 189 H -0.41 0.59 -0.12 -0.55 8.37 7.88 1pa6A1 LEU 189 HA -0.31 -0.01 0.42 -0.75 4.35 3.69 1pa6A1 LEU 189 HB2 -0.47 -0.05 -0.01 -0.04 1.64 1.08 1pa6A1 LEU 189 HB3 -0.26 0.11 0.07 -0.04 1.64 1.52 1pa6A1 LEU 189 HG -0.14 0.05 -0.18 -0.04 1.64 1.32 1pa6A1 LEU 189 HD13 -0.27 -0.03 -0.06 -0.04 0.93 0.53 1pa6A1 LEU 189 HD23 -0.38 0.00 -0.06 -0.04 0.89 0.41 1pa6A1 GLN 190 H -0.13 0.64 -0.03 -0.55 8.47 8.40 1pa6A1 GLN 190 HA -0.03 0.07 0.46 -0.75 4.36 4.10 1pa6A1 GLN 190 HB2 -0.05 0.03 0.16 -0.04 2.15 2.24 1pa6A1 GLN 190 HB3 -0.02 -0.04 0.04 -0.04 2.02 1.95 1pa6A1 GLN 190 HG2 -0.03 -0.02 0.03 -0.04 2.40 2.34 1pa6A1 GLN 190 HG3 -0.07 0.26 0.11 -0.04 2.39 2.66 1pa6A1 GLN 190 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.85 1pa6A1 GLN 190 HE22 -0.02 -0.00 -0.04 -0.04 7.69 7.59 1pa6A1 ASN 191 H -0.08 0.62 -0.11 -0.55 8.53 8.41 1pa6A1 ASN 191 HA 0.02 0.02 0.47 -0.75 4.76 4.52 1pa6A1 ASN 191 HB2 -0.07 0.14 0.20 -0.04 2.88 3.10 1pa6A1 ASN 191 HB3 -0.02 -0.07 0.03 -0.04 2.79 2.69 1pa6A1 ASN 191 HD21 -0.04 -0.07 -0.00 -0.04 7.03 6.88 1pa6A1 ASN 191 HD22 -0.07 -0.02 -0.09 -0.04 7.74 7.53 1pa6A1 LEU 192 H -0.07 0.64 -0.09 -0.55 8.37 8.30 1pa6A1 LEU 192 HA 0.08 -0.04 0.41 -0.75 4.35 4.05 1pa6A1 LEU 192 HB2 -0.09 0.13 0.14 -0.04 1.64 1.78 1pa6A1 LEU 192 HB3 0.00 0.11 0.08 -0.04 1.64 1.79 1pa6A1 LEU 192 HG 0.16 0.00 -0.14 -0.04 1.64 1.61 1pa6A1 LEU 192 HD13 -0.11 -0.03 0.05 -0.04 0.93 0.81 1pa6A1 LEU 192 HD23 0.11 -0.02 -0.18 -0.04 0.89 0.76 1pa6A1 ARG 193 H 0.04 0.52 -0.27 -0.55 8.46 8.21 1pa6A1 ARG 193 HA 0.12 -0.01 0.45 -0.75 4.34 4.15 1pa6A1 ARG 193 HB2 0.04 0.16 0.22 -0.04 1.90 2.28 1pa6A1 ARG 193 HB3 0.05 -0.02 0.02 -0.04 1.80 1.80 1pa6A1 ARG 193 HG2 0.08 -0.09 0.13 -0.04 1.67 1.75 1pa6A1 ARG 193 HG3 0.05 0.03 0.07 -0.04 1.67 1.78 1pa6A1 ARG 193 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 1pa6A1 ARG 193 HD3 0.05 -0.01 0.05 -0.04 3.22 3.26 1pa6A1 LYS 194 H 0.08 0.49 -0.13 -0.55 8.42 8.30 1pa6A1 LYS 194 HA 0.06 0.01 0.40 -0.75 4.32 4.04 1pa6A1 LYS 194 HB2 0.05 0.07 0.17 -0.04 1.87 2.11 1pa6A1 LYS 194 HB3 0.09 0.12 0.18 -0.04 1.79 2.15 1pa6A1 LYS 194 HG2 0.06 -0.04 -0.08 -0.04 1.46 1.36 1pa6A1 LYS 194 HG3 0.04 -0.02 0.07 -0.04 1.46 1.51 1pa6A1 LYS 194 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 1pa6A1 LYS 194 HD3 0.06 -0.00 -0.00 -0.04 1.68 1.69 1pa6A1 LYS 194 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 1pa6A1 LYS 194 HE3 0.03 -0.00 0.00 -0.04 2.99 2.98 1pa6A1 TRP 195 H 0.29 0.51 -0.22 -0.55 7.97 8.01 1pa6A1 TRP 195 HA 0.02 0.02 0.47 -0.75 4.62 4.38 1pa6A1 TRP 195 HB2 -0.02 0.03 0.09 -0.04 3.23 3.29 1pa6A1 TRP 195 HB3 -0.00 0.13 0.18 -0.04 3.23 3.50 1pa6A1 TRP 195 HD1 -0.07 0.03 0.02 -0.04 7.22 7.15 1pa6A1 TRP 195 HE1 -0.39 0.05 -0.02 -0.04 10.20 9.80 1pa6A1 TRP 195 HE3 0.03 0.16 -0.15 -0.04 7.59 7.58 1pa6A1 TRP 195 HZ2 -1.24 0.05 -0.24 -0.04 7.44 5.97 1pa6A1 TRP 195 HZ3 -0.01 0.02 -0.14 -0.04 7.13 6.95 1pa6A1 TRP 195 HH2 -0.75 0.02 -0.18 -0.04 7.19 6.25 1pa6A1 ALA 196 H 0.37 0.72 -0.02 -0.55 8.40 8.93 1pa6A1 ALA 196 HA 0.13 -0.05 0.40 -0.75 4.34 4.07 1pa6A1 ALA 196 HB3 0.24 0.03 0.14 -0.04 1.41 1.78 1pa6A1 ASN 197 H 0.06 0.58 -0.20 -0.55 8.53 8.42 1pa6A1 ASN 197 HA 0.04 -0.05 0.42 -0.75 4.76 4.42 1pa6A1 ASN 197 HB2 0.02 0.14 0.12 -0.04 2.88 3.12 1pa6A1 ASN 197 HB3 0.01 -0.02 -0.01 -0.04 2.79 2.73 1pa6A1 ASN 197 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 1pa6A1 ASN 197 HD22 0.03 0.06 -0.03 -0.04 7.74 7.76 1pa6A1 GLN 198 H -0.05 0.43 -0.15 -0.55 8.47 8.15 1pa6A1 GLN 198 HA -0.05 0.02 0.36 -0.75 4.36 3.94 1pa6A1 GLN 198 HB2 -0.26 0.09 0.18 -0.04 2.15 2.12 1pa6A1 GLN 198 HB3 -0.09 -0.06 0.04 -0.04 2.02 1.87 1pa6A1 GLN 198 HG2 -0.02 -0.07 0.07 -0.04 2.40 2.34 1pa6A1 GLN 198 HG3 -0.01 0.58 0.24 -0.04 2.39 3.16 1pa6A1 GLN 198 HE21 0.04 -0.04 -0.02 -0.04 6.97 6.91 1pa6A1 GLN 198 HE22 0.02 -0.00 0.00 -0.04 7.69 7.66 1pa6A1 TYR 199 H -0.36 0.72 -0.15 -0.55 8.29 7.95 1pa6A1 TYR 199 HA -0.26 -0.02 0.39 -0.75 4.56 3.92 1pa6A1 TYR 199 HB2 -1.80 0.01 0.05 -0.04 3.06 1.28 1pa6A1 TYR 199 HB3 -0.50 0.12 0.19 -0.04 2.98 2.75 1pa6A1 TYR 199 HD2 -0.15 0.01 -0.02 -0.04 7.15 6.94 1pa6A1 TYR 199 HE2 -0.06 -0.00 -0.05 -0.04 6.85 6.70 1pa6A1 PHE 200 H 0.28 0.67 0.03 -0.55 8.34 8.78 1pa6A1 PHE 200 HA -0.27 0.04 0.33 -0.75 4.62 3.97 1pa6A1 PHE 200 HB2 -0.03 0.11 0.03 -0.04 3.15 3.21 1pa6A1 PHE 200 HB3 -0.03 -0.13 -0.15 -0.04 3.06 2.71 1pa6A1 PHE 200 HD2 0.09 0.10 0.10 -0.04 7.28 7.52 1pa6A1 PHE 200 HE2 0.27 -0.00 -0.03 -0.04 7.38 7.58 1pa6A1 PHE 200 HZ 0.15 -0.01 -0.09 -0.04 7.32 7.34 1pa6A1 SER 201 H 0.01 0.47 -0.36 -0.55 8.46 8.03 1pa6A1 SER 201 HA -0.02 0.16 0.84 -0.75 4.49 4.72 1pa6A1 SER 201 HB2 -0.03 -0.09 0.11 -0.04 3.95 3.90 1pa6A1 SER 201 HB3 -0.00 -0.02 0.12 -0.04 3.93 3.98 1pa6A1 SER 202 H -0.08 0.36 -0.10 -0.55 8.46 8.08 1pa6A1 SER 202 HA -0.20 0.12 0.82 -0.75 4.49 4.48 1pa6A1 SER 202 HB2 -0.13 0.05 0.17 -0.04 3.95 4.00 1pa6A1 SER 202 HB3 -0.46 -0.13 0.07 -0.04 3.93 3.37 1pa6A1 TYR 203 H -0.11 0.60 0.15 -0.55 8.29 8.38 1pa6A1 TYR 203 HA -0.09 0.19 0.89 -0.75 4.56 4.79 1pa6A1 TYR 203 HB2 -0.42 0.04 -0.01 -0.04 3.06 2.63 1pa6A1 TYR 203 HB3 -0.11 -0.16 0.10 -0.04 2.98 2.77 1pa6A1 TYR 203 HD2 0.03 0.05 0.03 -0.04 7.15 7.23 1pa6A1 TYR 203 HE2 0.11 -0.02 -0.04 -0.04 6.85 6.85 1pa6A1 SER 204 H 0.04 0.17 0.10 -0.55 8.46 8.23 1pa6A1 SER 204 HA -0.11 0.05 0.52 -0.75 4.49 4.20 1pa6A1 SER 204 HB2 0.02 -0.03 -0.11 -0.04 3.95 3.79 1pa6A1 SER 204 HB3 -0.01 0.10 -0.02 -0.04 3.93 3.96 1pa6A1 VAL 205 H -0.15 0.07 -0.26 -0.55 8.24 7.34 1pa6A1 VAL 205 HA -0.27 0.04 0.29 -0.75 4.13 3.44 1pa6A1 VAL 205 HB -0.46 0.15 0.19 -0.04 2.12 1.96 1pa6A1 VAL 205 HG13 -0.28 -0.00 -0.09 -0.04 0.97 0.57 1pa6A1 VAL 205 HG23 -1.89 0.03 -0.26 -0.04 0.95 -1.21 1pa6A1 ILE 206 H 0.02 0.70 0.09 -0.55 8.25 8.51 1pa6A1 ILE 206 HA 0.13 0.09 0.60 -0.75 4.18 4.25 1pa6A1 ILE 206 HB 0.16 -0.01 0.17 -0.04 1.89 2.17 1pa6A1 ILE 206 HG12 0.37 -0.03 0.08 -0.04 1.49 1.86 1pa6A1 ILE 206 HG13 0.31 -0.01 0.03 -0.04 1.21 1.51 1pa6A1 ILE 206 HG23 0.17 0.01 -0.12 -0.04 0.93 0.95 1pa6A1 ILE 206 HD13 0.10 0.07 -0.04 -0.04 0.88 0.97 1pa6A1 SER 207 H 0.13 0.26 -0.02 -0.55 8.46 8.29 1pa6A1 SER 207 HA 0.11 0.12 0.43 -0.75 4.49 4.40 1pa6A1 SER 207 HB2 0.05 -0.10 0.07 -0.04 3.95 3.93 1pa6A1 SER 207 HB3 0.07 0.21 0.17 -0.04 3.93 4.33 1pa6A1 SER 208 H 0.02 0.20 0.14 -0.55 8.46 8.27 1pa6A1 SER 208 HA -0.53 0.09 0.32 -0.75 4.49 3.62 1pa6A1 SER 208 HB2 -0.20 0.03 0.07 -0.04 3.95 3.81 1pa6A1 SER 208 HB3 -0.07 0.02 0.13 -0.04 3.93 3.97 1pa6A1 ASP 209 H -0.03 0.03 -0.32 -0.55 8.40 7.53 1pa6A1 ASP 209 HA -0.08 0.15 0.52 -0.75 4.63 4.46 1pa6A1 ASP 209 HB2 0.01 0.04 0.12 -0.04 2.71 2.83 1pa6A1 ASP 209 HB3 -0.01 0.00 0.06 -0.04 2.70 2.71 1pa6A1 MET 210 H 0.02 0.66 -0.55 -0.55 8.47 8.06 1pa6A1 MET 210 HA 0.11 0.20 0.89 -0.75 4.52 4.96 1pa6A1 MET 210 HB2 0.26 0.14 -0.04 -0.04 2.15 2.47 1pa6A1 MET 210 HB3 0.17 -0.04 0.11 -0.04 2.03 2.22 1pa6A1 MET 210 HG2 0.16 0.06 -0.12 -0.04 2.63 2.70 1pa6A1 MET 210 HG3 0.14 -0.16 -0.20 -0.04 2.56 2.31 1pa6A1 MET 210 HE3 0.01 0.00 -0.07 -0.04 2.10 2.00 1pa6A1 TYR 211 H -0.15 0.46 -0.24 -0.55 8.29 7.81 1pa6A1 TYR 211 HA 0.08 -0.02 0.36 -0.75 4.56 4.23 1pa6A1 TYR 211 HB2 0.06 -0.06 -0.33 -0.04 3.06 2.70 1pa6A1 TYR 211 HB3 0.07 0.17 -0.38 -0.04 2.98 2.79 1pa6A1 TYR 211 HD2 0.04 -0.01 -0.41 -0.04 7.15 6.72 1pa6A1 TYR 211 HE2 0.01 0.02 -0.28 -0.04 6.85 6.56 1pa6A1 THR 212 H 0.24 0.69 0.19 -0.55 8.28 8.85 1pa6A1 THR 212 HA -0.08 0.18 0.96 -0.75 4.39 4.70 1pa6A1 THR 212 HB -0.19 0.04 -0.03 -0.04 4.32 4.10 1pa6A1 THR 212 HG23 -0.28 0.03 -0.20 -0.04 1.22 0.72 1pa6A1 ALA 213 H -0.07 0.20 0.10 -0.55 8.40 8.08 1pa6A1 ALA 213 HA 0.05 0.02 0.48 -0.75 4.34 4.13 1pa6A1 ALA 213 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 1pa6A1 LEU 214 H -0.01 0.11 0.19 -0.55 8.37 8.12 1pa6A1 LEU 214 HA -0.25 0.14 0.26 -0.75 4.35 3.75 1pa6A1 LEU 214 HB2 0.04 -0.11 0.04 -0.04 1.64 1.57 1pa6A1 LEU 214 HB3 -0.03 0.08 -0.15 -0.04 1.64 1.51 1pa6A1 LEU 214 HG -0.03 -0.06 0.06 -0.04 1.64 1.57 1pa6A1 LEU 214 HD13 0.02 0.03 -0.19 -0.04 0.93 0.74 1pa6A1 LEU 214 HD23 -0.30 0.03 -0.09 -0.04 0.89 0.49 1pa6A1 ASN 215 H 0.02 0.03 -0.31 -0.55 8.53 7.72 1pa6A1 ASN 215 HA 0.13 0.16 0.53 -0.75 4.76 4.83 1pa6A1 ASN 215 HB2 0.04 0.09 0.12 -0.04 2.88 3.09 1pa6A1 ASN 215 HB3 0.06 -0.05 0.02 -0.04 2.79 2.78 1pa6A1 ASN 215 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.97 1pa6A1 ASN 215 HD22 0.01 0.05 -0.00 -0.04 7.74 7.76 1pa6A1 LYS 216 H -0.08 0.62 -0.40 -0.55 8.42 8.00 1pa6A1 LYS 216 HA -0.08 0.21 0.82 -0.75 4.32 4.51 1pa6A1 LYS 216 HB2 -0.13 0.06 -0.01 -0.04 1.87 1.75 1pa6A1 LYS 216 HB3 -0.10 -0.00 0.13 -0.04 1.79 1.78 1pa6A1 LYS 216 HG2 -0.05 -0.13 -0.17 -0.04 1.46 1.07 1pa6A1 LYS 216 HG3 -0.06 0.00 -0.02 -0.04 1.46 1.34 1pa6A1 LYS 216 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.61 1pa6A1 LYS 216 HD3 -0.04 0.18 -0.16 -0.04 1.68 1.63 1pa6A1 LYS 216 HE2 -0.02 -0.06 -0.11 -0.04 2.99 2.76 1pa6A1 LYS 216 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1pa6A1 ALA 217 H -0.12 0.35 -0.26 -0.55 8.40 7.82 1pa6A1 ALA 217 HA -0.69 0.07 0.37 -0.75 4.34 3.34 1pa6A1 ALA 217 HB3 -0.15 0.00 0.01 -0.04 1.41 1.24 1pa6A1 GLN 218 H -0.24 0.12 -0.30 -0.55 8.47 7.50 1pa6A1 GLN 218 HA -0.83 0.13 0.50 -0.75 4.36 3.40 1pa6A1 GLN 218 HB2 -1.17 -0.02 0.01 -0.04 2.15 0.93 1pa6A1 GLN 218 HB3 -0.32 0.00 -0.04 -0.04 2.02 1.63 1pa6A1 GLN 218 HG2 -0.23 0.03 -0.07 -0.04 2.40 2.09 1pa6A1 GLN 218 HG3 -0.51 0.01 0.06 -0.04 2.39 1.91 1pa6A1 GLN 218 HE21 0.10 0.01 -0.01 -0.04 6.97 7.02 1pa6A1 GLN 218 HE22 0.09 0.00 -0.01 -0.04 7.69 7.73 1pa6A1 ALA 219 H -0.19 0.23 -0.56 -0.55 8.40 7.33 1pa6A1 ALA 219 HA -0.08 0.15 0.63 -0.75 4.34 4.28 1pa6A1 ALA 219 HB3 -0.08 0.01 0.03 -0.04 1.41 1.33 1pa6A1 GLN 220 H -0.13 0.18 -0.28 -0.55 8.47 7.70 1pa6A1 GLN 220 HA 0.00 -0.02 0.45 -0.75 4.36 4.04 1pa6A1 GLN 220 HB2 0.15 0.14 0.03 -0.04 2.15 2.42 1pa6A1 GLN 220 HB3 0.22 -0.03 -0.11 -0.04 2.02 2.06 1pa6A1 GLN 220 HG2 -0.32 0.03 0.00 -0.04 2.40 2.07 1pa6A1 GLN 220 HG3 -0.22 -0.04 -0.08 -0.04 2.39 2.00 1pa6A1 GLN 220 HE21 -0.05 -0.01 -0.06 -0.04 6.97 6.81 1pa6A1 GLN 220 HE22 -0.13 0.04 -0.10 -0.04 7.69 7.46 1pa6A1 LYS 221 H 0.06 0.02 0.16 -0.55 8.42 8.10 1pa6A1 LYS 221 HA 0.05 0.13 0.52 -0.75 4.32 4.26 1pa6A1 LYS 221 HB2 0.04 -0.05 0.19 -0.04 1.87 2.02 1pa6A1 LYS 221 HB3 0.05 -0.02 -0.01 -0.04 1.79 1.77 1pa6A1 LYS 221 HG2 0.03 0.01 0.05 -0.04 1.46 1.51 1pa6A1 LYS 221 HG3 0.03 0.05 0.04 -0.04 1.46 1.53 1pa6A1 LYS 221 HD2 0.03 -0.01 0.03 -0.04 1.69 1.69 1pa6A1 LYS 221 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 1pa6A1 LYS 221 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 1pa6A1 LYS 221 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 1pa6A1 GLY 222 H 0.11 0.01 -0.02 -0.55 8.43 7.98 1pa6A1 GLY 222 HA2 0.09 0.25 0.91 -0.51 4.01 4.74 1pa6A1 GLY 222 HA3 0.08 -0.08 0.38 -0.51 4.01 3.88 1pa6A1 ASP 223 H 0.06 0.04 0.14 -0.55 8.40 8.09 1pa6A1 ASP 223 HA -0.15 0.32 0.76 -0.75 4.63 4.80 1pa6A1 ASP 223 HB2 -0.09 -0.03 0.09 -0.04 2.71 2.63 1pa6A1 ASP 223 HB3 0.00 -0.04 -0.01 -0.04 2.70 2.62 1pa6A1 PHE 224 H -0.56 0.50 0.43 -0.55 8.34 8.16 1pa6A1 PHE 224 HA 0.04 0.07 0.59 -0.75 4.62 4.57 1pa6A1 PHE 224 HB2 0.03 -0.01 0.04 -0.04 3.15 3.17 1pa6A1 PHE 224 HB3 0.03 0.12 -0.20 -0.04 3.06 2.96 1pa6A1 PHE 224 HD2 0.02 0.17 -0.34 -0.04 7.28 7.09 1pa6A1 PHE 224 HE2 0.01 -0.02 -0.11 -0.04 7.38 7.21 1pa6A1 PHE 224 HZ 0.03 -0.04 -0.25 -0.04 7.32 7.02 1pa6A1 ASP 225 H 0.23 0.16 0.16 -0.55 8.40 8.40 1pa6A1 ASP 225 HA 0.08 0.18 0.89 -0.75 4.63 5.02 1pa6A1 ASP 225 HB2 0.19 0.11 0.24 -0.04 2.71 3.20 1pa6A1 ASP 225 HB3 0.12 0.10 0.23 -0.04 2.70 3.11 1pa6A1 VAL 226 H 0.07 0.50 0.40 -0.55 8.24 8.65 1pa6A1 VAL 226 HA 0.16 0.19 0.91 -0.75 4.13 4.63 1pa6A1 VAL 226 HB 0.03 -0.04 0.02 -0.04 2.12 2.09 1pa6A1 VAL 226 HG13 0.00 -0.02 -0.19 -0.04 0.97 0.73 1pa6A1 VAL 226 HG23 0.17 0.04 -0.26 -0.04 0.95 0.85 1pa6A1 VAL 227 H -0.06 0.20 0.06 -0.55 8.24 7.90 1pa6A1 VAL 227 HA -0.10 0.36 0.93 -0.75 4.13 4.57 1pa6A1 VAL 227 HB -0.82 -0.10 0.12 -0.04 2.12 1.27 1pa6A1 VAL 227 HG13 -0.19 0.02 -0.13 -0.04 0.97 0.63 1pa6A1 VAL 227 HG23 -0.60 0.01 -0.17 -0.04 0.95 0.15 1pa6A1 ALA 228 H -0.03 0.54 0.21 -0.55 8.40 8.58 1pa6A1 ALA 228 HA -0.03 0.11 0.94 -0.75 4.34 4.60 1pa6A1 ALA 228 HB3 -0.01 -0.01 -0.25 -0.04 1.41 1.10 1pa6A1 LYS 229 H -0.02 0.88 0.43 -0.55 8.42 9.16 1pa6A1 LYS 229 HA -0.01 0.21 0.85 -0.75 4.32 4.62 1pa6A1 LYS 229 HB2 -0.02 -0.02 -0.06 -0.04 1.87 1.72 1pa6A1 LYS 229 HB3 -0.02 -0.02 0.06 -0.04 1.79 1.77 1pa6A1 LYS 229 HG2 -0.01 -0.07 -0.44 -0.04 1.46 0.89 1pa6A1 LYS 229 HG3 -0.01 0.06 -0.30 -0.04 1.46 1.17 1pa6A1 LYS 229 HD2 -0.02 0.06 -0.08 -0.04 1.69 1.61 1pa6A1 LYS 229 HD3 -0.02 -0.04 -0.15 -0.04 1.68 1.43 1pa6A1 LYS 229 HE2 -0.01 -0.18 0.02 -0.04 2.99 2.77 1pa6A1 LYS 229 HE3 -0.02 0.12 0.08 -0.04 2.99 3.14 1pa6A1 ILE 230 H -0.01 0.87 0.27 -0.55 8.25 8.83 1pa6A1 ILE 230 HA -0.02 0.06 0.64 -0.75 4.18 4.11 1pa6A1 ILE 230 HB -0.01 0.12 0.18 -0.04 1.89 2.13 1pa6A1 ILE 230 HG12 -0.03 -0.05 -0.15 -0.04 1.49 1.21 1pa6A1 ILE 230 HG13 -0.03 0.12 -0.03 -0.04 1.21 1.23 1pa6A1 ILE 230 HG23 -0.01 -0.05 -0.33 -0.04 0.93 0.50 1pa6A1 ILE 230 HD13 -0.07 -0.01 -0.12 -0.04 0.88 0.64 1pa6A1 LEU 231 H -0.02 0.75 0.41 -0.55 8.37 8.96 1pa6A1 LEU 231 HA 0.00 0.10 0.64 -0.75 4.35 4.34 1pa6A1 LEU 231 HB2 -0.02 0.25 0.17 -0.04 1.64 2.00 1pa6A1 LEU 231 HB3 0.02 -0.05 0.00 -0.04 1.64 1.57 1pa6A1 LEU 231 HG -0.01 -0.06 0.01 -0.04 1.64 1.54 1pa6A1 LEU 231 HD13 -0.02 0.04 -0.23 -0.04 0.93 0.68 1pa6A1 LEU 231 HD23 -0.02 0.03 -0.04 -0.04 0.89 0.82 1pa6A1 GLN 232 H 0.01 0.19 0.16 -0.55 8.47 8.29 1pa6A1 GLN 232 HA 0.03 0.14 0.62 -0.75 4.36 4.40 1pa6A1 GLN 232 HB2 0.05 0.13 -0.24 -0.04 2.15 2.06 1pa6A1 GLN 232 HB3 0.06 -0.07 0.02 -0.04 2.02 2.00 1pa6A1 GLN 232 HG2 0.07 -0.04 -0.32 -0.04 2.40 2.07 1pa6A1 GLN 232 HG3 0.04 0.05 -0.01 -0.04 2.39 2.43 1pa6A1 GLN 232 HE21 0.07 0.10 -0.08 -0.04 6.97 7.02 1pa6A1 GLN 232 HE22 0.13 -0.03 -0.12 -0.04 7.69 7.63 1pa6A1 VAL 233 H 0.03 0.30 0.04 -0.55 8.24 8.06 1pa6A1 VAL 233 HA 0.04 0.14 0.76 -0.75 4.13 4.32 1pa6A1 VAL 233 HB 0.01 0.01 0.11 -0.04 2.12 2.22 1pa6A1 VAL 233 HG13 0.01 0.01 -0.21 -0.04 0.97 0.73 1pa6A1 VAL 233 HG23 0.01 0.01 -0.32 -0.04 0.95 0.61 1pa6A1 HIS 234 H 0.11 0.62 0.10 -0.55 8.41 8.70 1pa6A1 HIS 234 HA -0.10 0.14 0.83 -0.75 4.63 4.74 1pa6A1 HIS 234 HB2 -0.08 0.01 -0.05 -0.04 3.26 3.10 1pa6A1 HIS 234 HB3 -0.05 0.10 0.14 -0.04 3.20 3.35 1pa6A1 HIS 234 HD2 -0.13 -0.05 -0.15 -0.04 6.97 6.59 1pa6A1 HIS 234 HE1 -1.90 0.00 -0.13 -0.04 7.75 5.68 1pa6A1 GLU 235 H -0.34 0.19 0.06 -0.55 8.60 7.97 1pa6A1 GLU 235 HA -0.17 0.11 0.67 -0.75 4.29 4.15 1pa6A1 GLU 235 HB2 -0.12 0.05 0.04 -0.04 2.09 2.02 1pa6A1 GLU 235 HB3 -0.20 -0.05 0.17 -0.04 1.99 1.87 1pa6A1 GLU 235 HG2 -0.12 -0.09 -0.22 -0.04 2.34 1.88 1pa6A1 GLU 235 HG3 -0.10 0.16 -0.06 -0.04 2.34 2.30 1pa6A1 LEU 236 H -0.17 0.40 0.32 -0.55 8.37 8.38 1pa6A1 LEU 236 HA -0.24 0.07 0.45 -0.75 4.35 3.88 1pa6A1 LEU 236 HB2 -0.00 -0.01 -0.00 -0.04 1.64 1.59 1pa6A1 LEU 236 HB3 -0.01 0.00 0.07 -0.04 1.64 1.66 1pa6A1 LEU 236 HG 0.03 -0.03 -0.16 -0.04 1.64 1.45 1pa6A1 LEU 236 HD13 0.09 0.01 -0.01 -0.04 0.93 0.98 1pa6A1 LEU 236 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 1pa6A1 ASP 237 H -0.05 0.37 0.16 -0.55 8.40 8.33 1pa6A1 ASP 237 HA -0.02 0.20 0.53 -0.75 4.63 4.58 1pa6A1 ASP 237 HB2 0.06 -0.14 0.21 -0.04 2.71 2.79 1pa6A1 ASP 237 HB3 0.05 0.23 -0.05 -0.04 2.70 2.89 1pa6A1 GLU 238 H -0.11 0.23 0.14 -0.55 8.60 8.31 1pa6A1 GLU 238 HA -0.20 0.07 0.34 -0.75 4.29 3.74 1pa6A1 GLU 238 HB2 -0.26 0.06 0.11 -0.04 2.09 1.95 1pa6A1 GLU 238 HB3 -0.63 -0.01 0.13 -0.04 1.99 1.44 1pa6A1 GLU 238 HG2 -1.20 0.01 -0.18 -0.04 2.34 0.93 1pa6A1 GLU 238 HG3 -0.36 -0.00 0.08 -0.04 2.34 2.01 1pa6A1 TYR 239 H 0.08 -0.05 -0.32 -0.55 8.29 7.46 1pa6A1 TYR 239 HA -0.02 0.31 1.13 -0.75 4.56 5.23 1pa6A1 TYR 239 HB2 -0.02 0.01 -0.04 -0.04 3.06 2.97 1pa6A1 TYR 239 HB3 -0.02 0.01 0.11 -0.04 2.98 3.04 1pa6A1 TYR 239 HD2 -0.01 0.00 -0.04 -0.04 7.15 7.06 1pa6A1 TYR 239 HE2 -0.01 0.03 -0.02 -0.04 6.85 6.82 1pa6A1 THR 240 H 0.07 0.04 -0.08 -0.55 8.28 7.77 1pa6A1 THR 240 HA 0.05 0.23 1.27 -0.75 4.39 5.18 1pa6A1 THR 240 HB 0.04 -0.09 0.03 -0.04 4.32 4.25 1pa6A1 THR 240 HG23 0.03 0.06 -0.21 -0.04 1.22 1.06 1pa6A1 ASN 241 H 0.04 1.11 0.44 -0.55 8.53 9.58 1pa6A1 ASN 241 HA -0.03 0.13 0.98 -0.75 4.76 5.09 1pa6A1 ASN 241 HB2 0.05 0.05 0.09 -0.04 2.88 3.03 1pa6A1 ASN 241 HB3 0.03 -0.03 -0.05 -0.04 2.79 2.69 1pa6A1 ASN 241 HD21 0.02 0.04 -0.09 -0.04 7.03 6.95 1pa6A1 ASN 241 HD22 0.05 0.07 -0.13 -0.04 7.74 7.68 1pa6A1 GLU 242 H 0.03 0.82 0.35 -0.55 8.60 9.25 1pa6A1 GLU 242 HA 0.09 0.24 1.11 -0.75 4.29 4.97 1pa6A1 GLU 242 HB2 0.09 -0.03 0.02 -0.04 2.09 2.12 1pa6A1 GLU 242 HB3 0.17 -0.04 0.18 -0.04 1.99 2.26 1pa6A1 GLU 242 HG2 0.24 0.09 -0.29 -0.04 2.34 2.34 1pa6A1 GLU 242 HG3 0.11 -0.02 -0.05 -0.04 2.34 2.33 1pa6A1 LEU 243 H 0.10 0.43 0.21 -0.55 8.37 8.56 1pa6A1 LEU 243 HA 0.07 0.23 0.76 -0.75 4.35 4.65 1pa6A1 LEU 243 HB2 0.05 -0.00 0.05 -0.04 1.64 1.70 1pa6A1 LEU 243 HB3 0.02 0.01 -0.12 -0.04 1.64 1.51 1pa6A1 LEU 243 HG 0.01 0.04 -0.08 -0.04 1.64 1.56 1pa6A1 LEU 243 HD13 0.05 0.01 -0.23 -0.04 0.93 0.71 1pa6A1 LEU 243 HD23 -0.02 0.00 -0.14 -0.04 0.89 0.69 1pa6A1 LYS 244 H 0.04 0.54 0.33 -0.55 8.42 8.77 1pa6A1 LYS 244 HA -0.31 0.22 0.94 -0.75 4.32 4.42 1pa6A1 LYS 244 HB2 0.07 0.03 0.05 -0.04 1.87 1.97 1pa6A1 LYS 244 HB3 -0.00 -0.17 0.28 -0.04 1.79 1.85 1pa6A1 LYS 244 HG2 -0.15 0.01 -0.18 -0.04 1.46 1.10 1pa6A1 LYS 244 HG3 -0.54 0.04 -0.02 -0.04 1.46 0.91 1pa6A1 LYS 244 HD2 0.08 0.01 -0.02 -0.04 1.69 1.72 1pa6A1 LYS 244 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.59 1pa6A1 LYS 244 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1pa6A1 LYS 244 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1pa6A1 LEU 245 H -0.10 0.74 0.29 -0.55 8.37 8.75 1pa6A1 LEU 245 HA -0.03 0.33 0.97 -0.75 4.35 4.87 1pa6A1 LEU 245 HB2 0.03 -0.05 -0.04 -0.04 1.64 1.53 1pa6A1 LEU 245 HB3 -0.00 -0.05 -0.08 -0.04 1.64 1.47 1pa6A1 LEU 245 HG 0.01 0.02 -0.26 -0.04 1.64 1.37 1pa6A1 LEU 245 HD13 0.01 -0.02 -0.23 -0.04 0.93 0.66 1pa6A1 LEU 245 HD23 -0.02 -0.00 -0.29 -0.04 0.89 0.54 1pa6A1 LYS 246 H -0.01 0.50 0.32 -0.55 8.42 8.68 1pa6A1 LYS 246 HA 0.02 0.36 0.74 -0.75 4.32 4.69 1pa6A1 LYS 246 HB2 -0.02 -0.01 -0.14 -0.04 1.87 1.65 1pa6A1 LYS 246 HB3 -0.01 -0.00 0.03 -0.04 1.79 1.77 1pa6A1 LYS 246 HG2 0.00 0.07 -0.09 -0.04 1.46 1.40 1pa6A1 LYS 246 HG3 0.01 0.03 -0.28 -0.04 1.46 1.18 1pa6A1 LYS 246 HD2 -0.01 -0.12 -0.06 -0.04 1.69 1.45 1pa6A1 LYS 246 HD3 -0.02 0.11 -0.10 -0.04 1.68 1.63 1pa6A1 LYS 246 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.91 1pa6A1 LYS 246 HE3 0.00 0.10 0.02 -0.04 2.99 3.08 1pa6A1 ASP 247 H 0.03 0.21 0.17 -0.55 8.40 8.26 1pa6A1 ASP 247 HA -0.01 0.23 1.10 -0.75 4.63 5.20 1pa6A1 ASP 247 HB2 0.02 0.26 0.36 -0.04 2.71 3.30 1pa6A1 ASP 247 HB3 0.01 0.00 0.03 -0.04 2.70 2.70 1pa6A1 ALA 248 H 0.03 0.23 0.22 -0.55 8.40 8.33 1pa6A1 ALA 248 HA 0.01 0.19 0.42 -0.75 4.34 4.21 1pa6A1 ALA 248 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 1pa6A1 SER 249 H 0.03 -0.04 -0.16 -0.55 8.46 7.75 1pa6A1 SER 249 HA 0.02 0.18 0.42 -0.75 4.49 4.35 1pa6A1 SER 249 HB2 0.02 0.11 0.11 -0.04 3.95 4.15 1pa6A1 SER 249 HB3 0.02 -0.03 0.10 -0.04 3.93 3.98 1pa6A1 GLY 250 H 0.02 0.35 -0.57 -0.55 8.43 7.69 1pa6A1 GLY 250 HA2 0.01 0.12 0.27 -0.51 4.01 3.90 1pa6A1 GLY 250 HA3 0.02 0.15 0.48 -0.51 4.01 4.15 1pa6A1 GLN 251 H 0.06 -0.13 -0.36 -0.55 8.47 7.49 1pa6A1 GLN 251 HA 0.08 0.16 0.56 -0.75 4.36 4.40 1pa6A1 GLN 251 HB2 0.12 -0.26 -0.07 -0.04 2.15 1.90 1pa6A1 GLN 251 HB3 0.31 0.07 -0.30 -0.04 2.02 2.06 1pa6A1 GLN 251 HG2 0.09 0.07 -0.06 -0.04 2.40 2.47 1pa6A1 GLN 251 HG3 0.17 -0.08 -0.14 -0.04 2.39 2.29 1pa6A1 GLN 251 HE21 0.04 0.03 0.02 -0.04 6.97 7.02 1pa6A1 GLN 251 HE22 0.06 0.01 0.00 -0.04 7.69 7.72 1pa6A1 VAL 252 H 0.06 0.17 0.20 -0.55 8.24 8.11 1pa6A1 VAL 252 HA 0.03 0.39 1.07 -0.75 4.13 4.87 1pa6A1 VAL 252 HB -0.03 -0.08 0.17 -0.04 2.12 2.14 1pa6A1 VAL 252 HG13 -0.24 0.01 -0.13 -0.04 0.97 0.57 1pa6A1 VAL 252 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.89 1pa6A1 PHE 253 H 0.08 0.56 0.28 -0.55 8.34 8.71 1pa6A1 PHE 253 HA -0.00 0.25 0.90 -0.75 4.62 5.01 1pa6A1 PHE 253 HB2 0.02 -0.10 -0.13 -0.04 3.15 2.91 1pa6A1 PHE 253 HB3 0.04 0.07 -0.17 -0.04 3.06 2.96 1pa6A1 PHE 253 HD2 0.06 -0.06 -0.54 -0.04 7.28 6.70 1pa6A1 PHE 253 HE2 0.12 0.03 -0.15 -0.04 7.38 7.33 1pa6A1 PHE 253 HZ 0.42 -0.02 -0.05 -0.04 7.32 7.63 1pa6A1 TYR 254 H 0.26 0.66 0.45 -0.55 8.29 9.11 1pa6A1 TYR 254 HA 0.08 0.42 1.17 -0.75 4.56 5.47 1pa6A1 TYR 254 HB2 0.02 -0.01 0.06 -0.04 3.06 3.08 1pa6A1 TYR 254 HB3 0.03 -0.02 0.08 -0.04 2.98 3.03 1pa6A1 TYR 254 HD2 -0.01 0.10 -0.12 -0.04 7.15 7.08 1pa6A1 TYR 254 HE2 -0.03 -0.01 -0.07 -0.04 6.85 6.70 1pa6A1 THR 255 H 0.19 0.50 0.35 -0.55 8.28 8.77 1pa6A1 THR 255 HA 0.11 0.22 0.70 -0.75 4.39 4.67 1pa6A1 THR 255 HB 0.10 -0.00 -0.19 -0.04 4.32 4.18 1pa6A1 THR 255 HG23 0.05 -0.01 -0.22 -0.04 1.22 1.00 1pa6A1 LEU 256 H 0.06 0.23 0.21 -0.55 8.37 8.33 1pa6A1 LEU 256 HA 0.07 0.25 1.14 -0.75 4.35 5.06 1pa6A1 LEU 256 HB2 0.04 -0.02 0.15 -0.04 1.64 1.77 1pa6A1 LEU 256 HB3 0.04 -0.00 -0.04 -0.04 1.64 1.59 1pa6A1 LEU 256 HG 0.04 -0.02 -0.06 -0.04 1.64 1.56 1pa6A1 LEU 256 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.86 1pa6A1 LEU 256 HD23 0.05 0.03 -0.10 -0.04 0.89 0.83 1pa6A1 SER 257 H 0.08 0.95 0.34 -0.55 8.46 9.28 1pa6A1 SER 257 HA 0.20 0.15 0.92 -0.75 4.49 5.00 1pa6A1 SER 257 HB2 0.12 -0.02 -0.17 -0.04 3.95 3.84 1pa6A1 SER 257 HB3 0.11 -0.06 0.04 -0.04 3.93 3.97 1pa6A1 LEU 258 H 0.00 0.19 0.13 -0.55 8.37 8.14 1pa6A1 LEU 258 HA 0.01 0.18 0.77 -0.75 4.35 4.55 1pa6A1 LEU 258 HB2 -0.21 -0.04 0.16 -0.04 1.64 1.51 1pa6A1 LEU 258 HB3 -0.07 -0.01 0.08 -0.04 1.64 1.59 1pa6A1 LEU 258 HG -0.06 0.00 0.02 -0.04 1.64 1.56 1pa6A1 LEU 258 HD13 -0.15 0.02 0.00 -0.04 0.93 0.76 1pa6A1 LEU 258 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 1pa6A1 LYS 259 H 0.03 0.54 0.25 -0.55 8.42 8.69 1pa6A1 LYS 259 HA 0.05 0.13 0.23 -0.75 4.32 3.97 1pa6A1 LYS 259 HB2 0.02 -0.03 0.08 -0.04 1.87 1.90 1pa6A1 LYS 259 HB3 0.02 0.05 -0.05 -0.04 1.79 1.76 1pa6A1 LYS 259 HG2 0.01 0.01 -0.13 -0.04 1.46 1.31 1pa6A1 LYS 259 HG3 0.02 -0.05 -0.36 -0.04 1.46 1.03 1pa6A1 LYS 259 HD2 -0.02 0.13 -0.07 -0.04 1.69 1.68 1pa6A1 LYS 259 HD3 -0.02 0.00 -0.07 -0.04 1.68 1.55 1pa6A1 LYS 259 HE2 -0.04 -0.06 -0.17 -0.04 2.99 2.69 1pa6A1 LYS 259 HE3 -0.04 -0.02 -0.33 -0.04 2.99 2.56 1pa6A1 LEU 260 H 0.01 0.09 -0.08 -0.55 8.37 7.84 1pa6A1 LEU 260 HA 0.03 0.13 0.38 -0.75 4.35 4.15 1pa6A1 LEU 260 HB2 0.03 0.01 0.07 -0.04 1.64 1.71 1pa6A1 LEU 260 HB3 0.01 -0.05 0.05 -0.04 1.64 1.60 1pa6A1 LEU 260 HG 0.03 0.05 -0.31 -0.04 1.64 1.37 1pa6A1 LEU 260 HD13 0.06 0.01 0.06 -0.04 0.93 1.02 1pa6A1 LEU 260 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1pa6A1 LYS 261 H -0.14 0.04 -0.47 -0.55 8.42 7.30 1pa6A1 LYS 261 HA -0.11 0.14 0.66 -0.75 4.32 4.26 1pa6A1 LYS 261 HB2 -0.45 -0.07 0.05 -0.04 1.87 1.36 1pa6A1 LYS 261 HB3 -0.79 -0.03 0.10 -0.04 1.79 1.03 1pa6A1 LYS 261 HG2 -1.88 0.01 -0.13 -0.04 1.46 -0.58 1pa6A1 LYS 261 HG3 -1.24 0.02 0.07 -0.04 1.46 0.28 1pa6A1 LYS 261 HD2 -0.65 -0.07 0.02 -0.04 1.69 0.94 1pa6A1 LYS 261 HD3 -1.12 -0.07 -0.01 -0.04 1.68 0.43 1pa6A1 LYS 261 HE2 -0.81 0.03 0.04 -0.04 2.99 2.21 1pa6A1 LYS 261 HE3 -1.62 0.00 0.06 -0.04 2.99 1.39 1pa6A1 PHE 262 H -0.05 0.49 -0.11 -0.55 8.34 8.11 1pa6A1 PHE 262 HA 0.39 0.16 0.83 -0.75 4.62 5.25 1pa6A1 PHE 262 HB2 0.06 -0.00 0.12 -0.04 3.15 3.29 1pa6A1 PHE 262 HB3 0.09 -0.06 0.09 -0.04 3.06 3.13 1pa6A1 PHE 262 HD2 0.24 0.03 0.01 -0.04 7.28 7.52 1pa6A1 PHE 262 HE2 0.10 0.05 0.00 -0.04 7.38 7.50 1pa6A1 PHE 262 HZ -0.06 0.28 -0.13 -0.04 7.32 7.37 1pa6A1 PRO 263 HA 0.08 0.12 0.53 -0.51 4.44 4.66 1pa6A1 PRO 263 HB2 0.02 -0.01 0.02 -0.04 2.28 2.28 1pa6A1 PRO 263 HB3 0.05 0.10 0.05 -0.04 2.02 2.18 1pa6A1 PRO 263 HG2 -0.13 -0.05 -0.09 -0.04 2.03 1.72 1pa6A1 PRO 263 HG3 0.01 0.04 -0.03 -0.04 2.03 2.01 1pa6A1 PRO 263 HD2 0.14 0.09 0.02 -0.04 3.68 3.89 1pa6A1 PRO 263 HD3 0.16 0.23 -0.55 -0.04 3.65 3.44 1pa6A1 HIS 264 H 0.59 0.05 -0.39 -0.55 8.41 8.12 1pa6A1 HIS 264 HA -0.05 0.24 0.60 -0.75 4.63 4.66 1pa6A1 HIS 264 HB2 -0.07 -0.01 0.04 -0.04 3.26 3.18 1pa6A1 HIS 264 HB3 -0.21 -0.06 -0.05 -0.04 3.20 2.84 1pa6A1 HIS 264 HD2 0.01 -0.06 -0.04 -0.04 6.97 6.83 1pa6A1 HIS 264 HE1 0.45 0.01 0.09 -0.04 7.75 8.26 1pa6A1 VAL 265 H -0.06 0.23 -0.37 -0.55 8.24 7.49 1pa6A1 VAL 265 HA -0.21 -0.01 0.29 -0.75 4.13 3.45 1pa6A1 VAL 265 HB -0.06 -0.05 -0.12 -0.04 2.12 1.85 1pa6A1 VAL 265 HG13 -0.11 -0.00 -0.06 -0.04 0.97 0.75 1pa6A1 VAL 265 HG23 0.01 0.03 -0.08 -0.04 0.95 0.88 1pa6A1 ARG 266 H -0.06 0.15 0.12 -0.55 8.46 8.12 1pa6A1 ARG 266 HA -0.01 0.11 0.76 -0.75 4.34 4.44 1pa6A1 ARG 266 HB2 -0.01 -0.07 0.02 -0.04 1.90 1.80 1pa6A1 ARG 266 HB3 -0.00 0.11 -0.05 -0.04 1.80 1.82 1pa6A1 ARG 266 HG2 -0.01 0.16 -0.52 -0.04 1.67 1.26 1pa6A1 ARG 266 HG3 0.00 -0.04 -0.09 -0.04 1.67 1.50 1pa6A1 ARG 266 HD2 0.00 -0.02 0.02 -0.04 3.22 3.17 1pa6A1 ARG 266 HD3 -0.00 0.11 0.10 -0.04 3.22 3.39 1pa6A1 THR 267 H 0.00 0.13 0.06 -0.55 8.28 7.92 1pa6A1 THR 267 HA 0.00 0.06 0.28 -0.75 4.39 3.98 1pa6A1 THR 267 HB 0.01 0.05 0.06 -0.04 4.32 4.40 1pa6A1 THR 267 HG23 0.02 0.01 -0.17 -0.04 1.22 1.04 1pa6A1 GLY 268 H -0.00 0.85 0.37 -0.55 8.43 9.11 1pa6A1 GLY 268 HA2 -0.00 0.02 0.40 -0.51 4.01 3.91 1pa6A1 GLY 268 HA3 -0.00 0.08 0.58 -0.51 4.01 4.16 1pa6A1 GLU 269 H -0.00 0.37 -0.25 -0.55 8.60 8.16 1pa6A1 GLU 269 HA 0.01 0.18 0.80 -0.75 4.29 4.52 1pa6A1 GLU 269 HB2 -0.01 0.05 0.08 -0.04 2.09 2.17 1pa6A1 GLU 269 HB3 0.02 -0.07 0.06 -0.04 1.99 1.96 1pa6A1 GLU 269 HG2 0.00 0.14 -0.21 -0.04 2.34 2.23 1pa6A1 GLU 269 HG3 0.00 -0.03 -0.03 -0.04 2.34 2.25 1pa6A1 VAL 270 H 0.05 0.16 0.21 -0.55 8.24 8.11 1pa6A1 VAL 270 HA 0.02 0.25 1.10 -0.75 4.13 4.74 1pa6A1 VAL 270 HB 0.00 -0.06 0.20 -0.04 2.12 2.22 1pa6A1 VAL 270 HG13 -0.02 -0.01 -0.24 -0.04 0.97 0.66 1pa6A1 VAL 270 HG23 -0.04 0.00 -0.18 -0.04 0.95 0.69 1pa6A1 VAL 271 H 0.03 0.51 0.31 -0.55 8.24 8.55 1pa6A1 VAL 271 HA 0.10 0.37 1.25 -0.75 4.13 5.10 1pa6A1 VAL 271 HB -0.09 -0.04 -0.01 -0.04 2.12 1.94 1pa6A1 VAL 271 HG13 -0.08 -0.01 -0.33 -0.04 0.97 0.51 1pa6A1 VAL 271 HG23 -0.06 -0.02 -0.21 -0.04 0.95 0.62 1pa6A1 ARG 272 H -0.09 0.65 0.39 -0.55 8.46 8.85 1pa6A1 ARG 272 HA -0.00 0.27 1.14 -0.75 4.34 5.00 1pa6A1 ARG 272 HB2 0.07 -0.01 0.09 -0.04 1.90 2.00 1pa6A1 ARG 272 HB3 -0.17 -0.02 0.20 -0.04 1.80 1.78 1pa6A1 ARG 272 HG2 -0.02 -0.05 -0.52 -0.04 1.67 1.03 1pa6A1 ARG 272 HG3 0.01 0.07 -0.01 -0.04 1.67 1.70 1pa6A1 ARG 272 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 1pa6A1 ARG 272 HD3 -0.06 -0.03 0.01 -0.04 3.22 3.09 1pa6A1 ILE 273 H -0.02 0.44 0.22 -0.55 8.25 8.34 1pa6A1 ILE 273 HA -0.09 0.34 1.14 -0.75 4.18 4.82 1pa6A1 ILE 273 HB -0.02 -0.12 0.11 -0.04 1.89 1.82 1pa6A1 ILE 273 HG12 -0.12 0.04 -0.14 -0.04 1.49 1.23 1pa6A1 ILE 273 HG13 -0.06 -0.05 -0.26 -0.04 1.21 0.80 1pa6A1 ILE 273 HG23 -0.07 0.01 -0.28 -0.04 0.93 0.55 1pa6A1 ILE 273 HD13 -0.04 -0.01 -0.18 -0.04 0.88 0.62 1pa6A1 ARG 274 H -0.03 0.78 0.38 -0.55 8.46 9.03 1pa6A1 ARG 274 HA 0.02 0.04 0.82 -0.75 4.34 4.47 1pa6A1 ARG 274 HB2 0.01 0.02 0.11 -0.04 1.90 2.00 1pa6A1 ARG 274 HB3 0.04 -0.03 0.35 -0.04 1.80 2.12 1pa6A1 ARG 274 HG2 0.04 0.08 -0.13 -0.04 1.67 1.62 1pa6A1 ARG 274 HG3 0.06 -0.04 -0.22 -0.04 1.67 1.43 1pa6A1 ARG 274 HD2 0.03 -0.08 -0.00 -0.04 3.22 3.13 1pa6A1 ARG 274 HD3 0.02 0.01 -0.05 -0.04 3.22 3.15 1pa6A1 SER 275 H 0.01 0.12 0.03 -0.55 8.46 8.07 1pa6A1 SER 275 HA -0.05 -0.04 0.32 -0.75 4.49 3.97 1pa6A1 SER 275 HB2 0.08 -0.01 -0.13 -0.04 3.95 3.85 1pa6A1 SER 275 HB3 0.12 0.17 0.03 -0.04 3.93 4.20 1pa6A1 ALA 276 H -0.35 0.38 0.35 -0.55 8.40 8.23 1pa6A1 ALA 276 HA -0.17 0.32 0.96 -0.75 4.34 4.70 1pa6A1 ALA 276 HB3 -0.28 -0.01 -0.05 -0.04 1.41 1.03 1pa6A1 THR 277 H -0.17 0.39 0.35 -0.55 8.28 8.30 1pa6A1 THR 277 HA -0.27 0.23 0.82 -0.75 4.39 4.42 1pa6A1 THR 277 HB 0.06 0.13 -0.02 -0.04 4.32 4.45 1pa6A1 THR 277 HG23 -0.04 -0.02 -0.36 -0.04 1.22 0.76 1pa6A1 TYR 278 H 0.44 0.29 0.12 -0.55 8.29 8.59 1pa6A1 TYR 278 HA 0.30 0.09 0.65 -0.75 4.56 4.83 1pa6A1 TYR 278 HB2 0.36 0.07 -0.07 -0.04 3.06 3.37 1pa6A1 TYR 278 HB3 0.23 0.09 0.09 -0.04 2.98 3.34 1pa6A1 TYR 278 HD2 0.29 -0.05 -0.25 -0.04 7.15 7.10 1pa6A1 TYR 278 HE2 0.20 -0.01 -0.09 -0.04 6.85 6.91 1pa6A1 ASP 279 H -0.30 0.41 0.29 -0.55 8.40 8.25 1pa6A1 ASP 279 HA -0.00 0.09 0.77 -0.75 4.63 4.73 1pa6A1 ASP 279 HB2 -0.03 0.04 0.00 -0.04 2.71 2.67 1pa6A1 ASP 279 HB3 -0.14 0.05 0.28 -0.04 2.70 2.85 1pa6A1 GLU 280 H 0.08 0.23 0.15 -0.55 8.60 8.51 1pa6A1 GLU 280 HA 0.15 0.17 0.44 -0.75 4.29 4.29 1pa6A1 GLU 280 HB2 0.09 -0.03 0.05 -0.04 2.09 2.15 1pa6A1 GLU 280 HB3 0.11 0.02 0.08 -0.04 1.99 2.16 1pa6A1 GLU 280 HG2 0.25 0.04 0.00 -0.04 2.34 2.59 1pa6A1 GLU 280 HG3 0.24 0.04 0.02 -0.04 2.34 2.59 1pa6A1 THR 281 H 0.00 -0.00 -0.26 -0.55 8.28 7.47 1pa6A1 THR 281 HA 0.01 0.21 0.65 -0.75 4.39 4.50 1pa6A1 THR 281 HB 0.00 0.01 0.10 -0.04 4.32 4.39 1pa6A1 THR 281 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.18 1pa6A1 SER 282 H -0.05 0.29 -0.33 -0.55 8.46 7.82 1pa6A1 SER 282 HA -0.03 0.04 0.84 -0.75 4.49 4.58 1pa6A1 SER 282 HB2 -0.10 0.07 0.25 -0.04 3.95 4.13 1pa6A1 SER 282 HB3 -0.06 0.09 0.08 -0.04 3.93 4.00 1pa6A1 THR 283 H -0.02 0.10 0.18 -0.55 8.28 8.00 1pa6A1 THR 283 HA -0.00 0.23 0.71 -0.75 4.39 4.58 1pa6A1 THR 283 HB 0.00 0.06 -0.03 -0.04 4.32 4.32 1pa6A1 THR 283 HG23 -0.01 0.01 0.06 -0.04 1.22 1.24 1pa6A1 GLN 284 H -0.02 -0.01 0.10 -0.55 8.47 7.99 1pa6A1 GLN 284 HA -0.01 0.16 0.54 -0.75 4.36 4.29 1pa6A1 GLN 284 HB2 -0.03 -0.02 0.06 -0.04 2.15 2.12 1pa6A1 GLN 284 HB3 -0.03 -0.03 0.01 -0.04 2.02 1.94 1pa6A1 GLN 284 HG2 -0.01 -0.05 0.06 -0.04 2.40 2.36 1pa6A1 GLN 284 HG3 -0.01 0.00 0.03 -0.04 2.39 2.38 1pa6A1 GLN 284 HE21 -0.00 0.04 0.05 -0.04 6.97 7.02 1pa6A1 GLN 284 HE22 -0.00 -0.08 0.08 -0.04 7.69 7.64 1pa6A1 LYS 285 H -0.04 0.12 -0.20 -0.55 8.42 7.75 1pa6A1 LYS 285 HA -0.02 0.18 0.55 -0.75 4.32 4.28 1pa6A1 LYS 285 HB2 0.06 0.02 -0.03 -0.04 1.87 1.87 1pa6A1 LYS 285 HB3 -0.07 0.09 -0.25 -0.04 1.79 1.52 1pa6A1 LYS 285 HG2 -0.08 -0.14 -0.18 -0.04 1.46 1.02 1pa6A1 LYS 285 HG3 -0.06 0.00 -0.36 -0.04 1.46 1.00 1pa6A1 LYS 285 HD2 -0.67 -0.00 -0.14 -0.04 1.69 0.84 1pa6A1 LYS 285 HD3 -0.27 0.02 -0.30 -0.04 1.68 1.09 1pa6A1 LYS 285 HE2 -0.13 -0.04 -0.10 -0.04 2.99 2.69 1pa6A1 LYS 285 HE3 -0.17 -0.06 -0.12 -0.04 2.99 2.59 1pa6A1 LYS 286 H -0.08 0.17 0.11 -0.55 8.42 8.07 1pa6A1 LYS 286 HA -0.34 0.13 0.60 -0.75 4.32 3.96 1pa6A1 LYS 286 HB2 -0.65 0.13 0.32 -0.04 1.87 1.63 1pa6A1 LYS 286 HB3 -1.93 -0.02 0.07 -0.04 1.79 -0.14 1pa6A1 LYS 286 HG2 -0.19 -0.05 0.02 -0.04 1.46 1.21 1pa6A1 LYS 286 HG3 -0.31 0.02 0.07 -0.04 1.46 1.20 1pa6A1 LYS 286 HD2 -0.16 -0.03 0.00 -0.04 1.69 1.46 1pa6A1 LYS 286 HD3 -0.13 0.08 -0.04 -0.04 1.68 1.55 1pa6A1 LYS 286 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.92 1pa6A1 LYS 286 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 1pa6A1 VAL 287 H -0.17 0.25 0.30 -0.55 8.24 8.07 1pa6A1 VAL 287 HA 0.18 0.28 1.04 -0.75 4.13 4.88 1pa6A1 VAL 287 HB -0.03 -0.04 0.11 -0.04 2.12 2.12 1pa6A1 VAL 287 HG13 0.05 -0.02 -0.24 -0.04 0.97 0.72 1pa6A1 VAL 287 HG23 0.00 0.03 -0.30 -0.04 0.95 0.64 1pa6A1 LEU 288 H 0.21 0.74 0.48 -0.55 8.37 9.25 1pa6A1 LEU 288 HA 0.14 0.24 0.98 -0.75 4.35 4.95 1pa6A1 LEU 288 HB2 0.10 -0.05 0.04 -0.04 1.64 1.69 1pa6A1 LEU 288 HB3 0.02 0.02 -0.01 -0.04 1.64 1.62 1pa6A1 LEU 288 HG 0.23 -0.02 -0.19 -0.04 1.64 1.62 1pa6A1 LEU 288 HD13 -0.03 -0.01 -0.18 -0.04 0.93 0.67 1pa6A1 LEU 288 HD23 -0.02 0.01 -0.18 -0.04 0.89 0.66 1pa6A1 ILE 289 H 0.01 0.58 0.34 -0.55 8.25 8.63 1pa6A1 ILE 289 HA 0.01 0.08 0.84 -0.75 4.18 4.35 1pa6A1 ILE 289 HB -0.01 -0.01 0.06 -0.04 1.89 1.89 1pa6A1 ILE 289 HG12 0.00 0.01 -0.06 -0.04 1.49 1.40 1pa6A1 ILE 289 HG13 0.01 -0.03 -0.23 -0.04 1.21 0.92 1pa6A1 ILE 289 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.80 1pa6A1 ILE 289 HD13 0.01 0.00 -0.09 -0.04 0.88 0.76 1pa6A1 LEU 290 H -0.01 0.17 0.25 -0.55 8.37 8.23 1pa6A1 LEU 290 HA -0.06 0.27 1.00 -0.75 4.35 4.81 1pa6A1 LEU 290 HB2 0.03 0.02 0.06 -0.04 1.64 1.71 1pa6A1 LEU 290 HB3 0.02 0.05 0.11 -0.04 1.64 1.79 1pa6A1 LEU 290 HG 0.02 -0.09 -0.28 -0.04 1.64 1.25 1pa6A1 LEU 290 HD13 0.05 0.04 -0.12 -0.04 0.93 0.87 1pa6A1 LEU 290 HD23 -0.04 0.06 -0.18 -0.04 0.89 0.68 1pa6A1 SER 291 H -0.14 0.22 0.24 -0.55 8.46 8.23 1pa6A1 SER 291 HA -0.14 0.25 0.98 -0.75 4.49 4.83 1pa6A1 SER 291 HB2 -0.77 0.02 0.08 -0.04 3.95 3.24 1pa6A1 SER 291 HB3 -0.67 -0.09 0.16 -0.04 3.93 3.29 1pa6A1 HIS 292 H 0.07 0.16 0.17 -0.55 8.41 8.27 1pa6A1 HIS 292 HA -0.14 0.13 0.41 -0.75 4.63 4.28 1pa6A1 HIS 292 HB2 -0.00 0.05 0.14 -0.04 3.26 3.41 1pa6A1 HIS 292 HB3 -0.08 -0.01 0.15 -0.04 3.20 3.22 1pa6A1 HIS 292 HD2 0.14 -0.05 0.05 -0.04 6.97 7.06 1pa6A1 HIS 292 HE1 0.27 0.01 0.01 -0.04 7.75 8.00 1pa6A1 TYR 293 H -1.00 -0.07 -0.25 -0.55 8.29 6.43 1pa6A1 TYR 293 HA -0.03 0.28 0.68 -0.75 4.56 4.74 1pa6A1 TYR 293 HB2 -0.53 0.01 0.07 -0.04 3.06 2.57 1pa6A1 TYR 293 HB3 -1.10 -0.00 -0.01 -0.04 2.98 1.83 1pa6A1 TYR 293 HD2 -0.36 0.06 -0.16 -0.04 7.15 6.65 1pa6A1 TYR 293 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.77 1pa6A1 SER 294 H -0.23 -0.05 -0.21 -0.55 8.46 7.42 1pa6A1 SER 294 HA 0.11 0.18 0.56 -0.75 4.49 4.59 1pa6A1 SER 294 HB2 0.03 -0.02 0.14 -0.04 3.95 4.06 1pa6A1 SER 294 HB3 0.01 0.17 0.26 -0.04 3.93 4.33 1pa6A1 ASN 295 H 0.05 0.38 0.40 -0.55 8.53 8.82 1pa6A1 ASN 295 HA 0.28 0.13 0.80 -0.75 4.76 5.21 1pa6A1 ASN 295 HB2 0.19 -0.05 -0.13 -0.04 2.88 2.85 1pa6A1 ASN 295 HB3 0.06 -0.03 0.07 -0.04 2.79 2.86 1pa6A1 ASN 295 HD21 0.04 0.18 -0.06 -0.04 7.03 7.14 1pa6A1 ASN 295 HD22 0.05 0.12 -0.25 -0.04 7.74 7.62 1pa6A1 ILE 296 H -0.53 0.26 0.17 -0.55 8.25 7.60 1pa6A1 ILE 296 HA -0.25 0.13 0.84 -0.75 4.18 4.15 1pa6A1 ILE 296 HB -0.81 -0.00 0.09 -0.04 1.89 1.13 1pa6A1 ILE 296 HG12 -0.41 0.04 -0.19 -0.04 1.49 0.89 1pa6A1 ILE 296 HG13 -1.54 -0.02 -0.18 -0.04 1.21 -0.57 1pa6A1 ILE 296 HG23 -0.27 -0.01 -0.16 -0.04 0.93 0.45 1pa6A1 ILE 296 HD13 -0.26 -0.00 -0.12 -0.04 0.88 0.46 1pa6A1 ILE 297 H -0.10 0.41 0.25 -0.55 8.25 8.26 1pa6A1 ILE 297 HA 0.10 0.40 1.05 -0.75 4.18 4.97 1pa6A1 ILE 297 HB -0.17 -0.06 0.14 -0.04 1.89 1.76 1pa6A1 ILE 297 HG12 0.01 0.17 -0.48 -0.04 1.49 1.14 1pa6A1 ILE 297 HG13 -0.05 0.06 -0.26 -0.04 1.21 0.92 1pa6A1 ILE 297 HG23 -0.15 0.01 -0.29 -0.04 0.93 0.46 1pa6A1 ILE 297 HD13 -0.03 0.04 -0.09 -0.04 0.88 0.75 1pa6A1 THR 298 H 0.06 0.64 0.50 -0.55 8.28 8.93 1pa6A1 THR 298 HA -0.04 0.31 1.11 -0.75 4.39 5.02 1pa6A1 THR 298 HB 0.07 0.02 0.20 -0.04 4.32 4.57 1pa6A1 THR 298 HG23 0.02 0.02 -0.10 -0.04 1.22 1.12 1pa6A1 PHE 299 H 0.26 0.24 0.27 -0.55 8.34 8.56 1pa6A1 PHE 299 HA 0.04 0.21 1.13 -0.75 4.62 5.24 1pa6A1 PHE 299 HB2 0.03 0.03 0.16 -0.04 3.15 3.32 1pa6A1 PHE 299 HB3 0.09 -0.01 0.17 -0.04 3.06 3.27 1pa6A1 PHE 299 HD2 0.15 0.11 0.09 -0.04 7.28 7.59 1pa6A1 PHE 299 HE2 0.01 -0.00 -0.15 -0.04 7.38 7.20 1pa6A1 PHE 299 HZ -0.05 0.01 -0.07 -0.04 7.32 7.17 1pa6A1 ILE 300 H -0.05 0.27 0.26 -0.55 8.25 8.18 1pa6A1 ILE 300 HA -0.03 0.07 0.52 -0.75 4.18 3.99 1pa6A1 ILE 300 HB -0.11 -0.09 0.08 -0.04 1.89 1.73 1pa6A1 ILE 300 HG12 -0.64 0.15 0.23 -0.04 1.49 1.19 1pa6A1 ILE 300 HG13 -0.24 -0.13 -0.05 -0.04 1.21 0.74 1pa6A1 ILE 300 HG23 -0.13 0.06 -0.03 -0.04 0.93 0.79 1pa6A1 ILE 300 HD13 -0.62 0.02 -0.03 -0.04 0.88 0.21 1pa6A1 GLN 301 H -0.01 0.08 0.16 -0.55 8.47 8.15 1pa6A1 GLN 301 HA 0.01 0.15 0.36 -0.75 4.36 4.13 1pa6A1 GLN 301 HB2 -0.00 -0.05 0.17 -0.04 2.15 2.23 1pa6A1 GLN 301 HB3 -0.00 -0.02 0.06 -0.04 2.02 2.02 1pa6A1 GLN 301 HG2 0.00 0.05 0.07 -0.04 2.40 2.48 1pa6A1 GLN 301 HG3 -0.00 -0.02 0.03 -0.04 2.39 2.36 1pa6A1 GLN 301 HE21 -0.00 0.02 -0.03 -0.04 6.97 6.92 1pa6A1 GLN 301 HE22 -0.00 0.02 0.03 -0.04 7.69 7.70 1pa6A1 SER 302 H -0.02 -0.03 -0.32 -0.55 8.46 7.55 1pa6A1 SER 302 HA 0.01 0.18 0.46 -0.75 4.49 4.39 1pa6A1 SER 302 HB2 0.02 0.10 0.08 -0.04 3.95 4.10 1pa6A1 SER 302 HB3 0.00 -0.05 0.02 -0.04 3.93 3.87 1pa6A1 SER 303 H 0.06 0.46 -0.42 -0.55 8.46 8.02 1pa6A1 SER 303 HA 0.20 0.14 0.32 -0.75 4.49 4.39 1pa6A1 SER 303 HB2 0.39 -0.04 0.13 -0.04 3.95 4.40 1pa6A1 SER 303 HB3 0.10 0.15 0.10 -0.04 3.93 4.23 1pa6A1 LYS 304 H -0.02 0.93 0.47 -0.55 8.42 9.25 1pa6A1 LYS 304 HA -0.05 0.08 0.52 -0.75 4.32 4.11 1pa6A1 LYS 304 HB2 -0.07 0.21 0.13 -0.04 1.87 2.10 1pa6A1 LYS 304 HB3 -0.09 -0.01 0.00 -0.04 1.79 1.65 1pa6A1 LYS 304 HG2 -0.07 -0.14 -0.22 -0.04 1.46 0.98 1pa6A1 LYS 304 HG3 -0.07 0.01 0.04 -0.04 1.46 1.40 1pa6A1 LYS 304 HD2 -0.11 0.25 -0.22 -0.04 1.69 1.57 1pa6A1 LYS 304 HD3 -0.09 -0.13 -0.39 -0.04 1.68 1.02 1pa6A1 LYS 304 HE2 -0.06 -0.10 -0.10 -0.04 2.99 2.69 1pa6A1 LYS 304 HE3 -0.07 -0.01 -0.03 -0.04 2.99 2.84 1pa6A1 LEU 305 H -0.15 0.21 0.04 -0.55 8.37 7.93 1pa6A1 LEU 305 HA -0.14 0.06 0.42 -0.75 4.35 3.93 1pa6A1 LEU 305 HB2 -0.18 0.03 0.20 -0.04 1.64 1.65 1pa6A1 LEU 305 HB3 -0.46 -0.02 0.16 -0.04 1.64 1.27 1pa6A1 LEU 305 HG -0.36 -0.02 -0.20 -0.04 1.64 1.01 1pa6A1 LEU 305 HD13 -0.08 -0.02 0.02 -0.04 0.93 0.81 1pa6A1 LEU 305 HD23 -0.19 0.02 0.03 -0.04 0.89 0.71 1pa6A1 ALA 306 H -0.40 0.09 -0.22 -0.55 8.40 7.33 1pa6A1 ALA 306 HA -0.27 0.02 0.39 -0.75 4.34 3.72 1pa6A1 ALA 306 HB3 -0.17 0.04 0.07 -0.04 1.41 1.30 1pa6A1 LYS 307 H -0.10 0.40 -0.41 -0.55 8.42 7.76 1pa6A1 LYS 307 HA -0.04 0.05 0.49 -0.75 4.32 4.06 1pa6A1 LYS 307 HB2 -0.03 0.12 0.09 -0.04 1.87 2.01 1pa6A1 LYS 307 HB3 -0.05 0.08 0.18 -0.04 1.79 1.96 1pa6A1 LYS 307 HG2 -0.03 -0.04 -0.20 -0.04 1.46 1.15 1pa6A1 LYS 307 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.39 1pa6A1 LYS 307 HD2 -0.02 0.04 -0.01 -0.04 1.69 1.65 1pa6A1 LYS 307 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 1pa6A1 LYS 307 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.87 1pa6A1 LYS 307 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.90 1pa6A1 GLU 308 H -0.08 0.61 0.01 -0.55 8.60 8.59 1pa6A1 GLU 308 HA -0.04 0.04 0.44 -0.75 4.29 3.97 1pa6A1 GLU 308 HB2 -0.07 0.03 0.13 -0.04 2.09 2.14 1pa6A1 GLU 308 HB3 -0.04 -0.06 0.05 -0.04 1.99 1.89 1pa6A1 GLU 308 HG2 -0.04 -0.04 0.04 -0.04 2.34 2.25 1pa6A1 GLU 308 HG3 -0.06 0.25 0.14 -0.04 2.34 2.62 1pa6A1 LEU 309 H -0.09 0.58 -0.15 -0.55 8.37 8.16 1pa6A1 LEU 309 HA -0.05 -0.02 0.49 -0.75 4.35 4.01 1pa6A1 LEU 309 HB2 -0.12 0.16 0.09 -0.04 1.64 1.73 1pa6A1 LEU 309 HB3 -0.06 -0.01 -0.12 -0.04 1.64 1.41 1pa6A1 LEU 309 HG -0.05 -0.08 -0.02 -0.04 1.64 1.45 1pa6A1 LEU 309 HD13 -0.06 0.03 -0.06 -0.04 0.93 0.80 1pa6A1 LEU 309 HD23 -0.13 -0.01 -0.13 -0.04 0.89 0.58 1pa6A1 ARG 310 H -0.05 0.48 -0.18 -0.55 8.46 8.16 1pa6A1 ARG 310 HA -0.03 0.03 0.37 -0.75 4.34 3.97 1pa6A1 ARG 310 HB2 -0.03 0.08 0.17 -0.04 1.90 2.08 1pa6A1 ARG 310 HB3 -0.02 -0.02 0.10 -0.04 1.80 1.82 1pa6A1 ARG 310 HG2 -0.02 -0.04 0.11 -0.04 1.67 1.68 1pa6A1 ARG 310 HG3 -0.03 0.39 0.22 -0.04 1.67 2.20 1pa6A1 ARG 310 HD2 -0.01 0.09 0.09 -0.04 3.22 3.35 1pa6A1 ARG 310 HD3 0.00 -0.18 0.10 -0.04 3.22 3.09 1pa6A1 ALA 311 H -0.03 0.21 -0.49 -0.55 8.40 7.54 1pa6A1 ALA 311 HA -0.02 0.11 0.62 -0.75 4.34 4.29 1pa6A1 ALA 311 HB3 -0.03 -0.02 0.05 -0.04 1.41 1.38 1pa6A1 LYS 312 H -0.03 0.53 0.08 -0.55 8.42 8.45 1pa6A1 LYS 312 HA -0.02 0.02 0.49 -0.75 4.32 4.06 1pa6A1 LYS 312 HB2 -0.02 0.00 0.13 -0.04 1.87 1.93 1pa6A1 LYS 312 HB3 -0.03 -0.05 0.15 -0.04 1.79 1.83 1pa6A1 LYS 312 HG2 -0.01 0.00 -0.20 -0.04 1.46 1.21 1pa6A1 LYS 312 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.41 1pa6A1 LYS 312 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1pa6A1 LYS 312 HD3 -0.01 -0.06 -0.03 -0.04 1.68 1.54 1pa6A1 LYS 312 HE2 -0.00 0.06 0.01 -0.04 2.99 3.01 1pa6A1 LYS 312 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 1pa6A1 ILE 313 H -0.03 0.49 -0.02 -0.55 8.25 8.14 1pa6A1 ILE 313 HA -0.02 -0.01 0.51 -0.75 4.18 3.91 1pa6A1 ILE 313 HB -0.02 0.12 0.05 -0.04 1.89 2.00 1pa6A1 ILE 313 HG12 -0.01 0.02 -0.24 -0.04 1.49 1.22 1pa6A1 ILE 313 HG13 -0.02 -0.02 0.00 -0.04 1.21 1.12 1pa6A1 ILE 313 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.63 1pa6A1 ILE 313 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.68 1pa6A1 GLN 314 H -0.03 0.11 0.20 -0.55 8.47 8.20 1pa6A1 GLN 314 HA -0.04 0.26 1.03 -0.75 4.36 4.86 1pa6A1 GLN 314 HB2 -0.04 -0.04 0.10 -0.04 2.15 2.13 1pa6A1 GLN 314 HB3 -0.05 -0.04 0.07 -0.04 2.02 1.96 1pa6A1 GLN 314 HG2 -0.03 0.18 -0.19 -0.04 2.40 2.33 1pa6A1 GLN 314 HG3 -0.03 -0.09 0.00 -0.04 2.39 2.23 1pa6A1 GLN 314 HE21 -0.02 -0.06 0.01 -0.04 6.97 6.86 1pa6A1 GLN 314 HE22 -0.03 0.48 -0.17 -0.04 7.69 7.93 1pa6A1 ASP 315 H -0.06 0.12 0.14 -0.55 8.40 8.05 1pa6A1 ASP 315 HA -0.05 0.01 0.32 -0.75 4.63 4.16 1pa6A1 ASP 315 HB2 -0.07 0.04 0.16 -0.04 2.71 2.80 1pa6A1 ASP 315 HB3 -0.24 -0.03 -0.02 -0.04 2.70 2.38 1pa6A1 ASP 316 H -0.04 0.19 0.21 -0.55 8.40 8.22 1pa6A1 ASP 316 HA -0.09 0.16 0.94 -0.75 4.63 4.89 1pa6A1 ASP 316 HB2 -0.02 0.20 0.01 -0.04 2.71 2.86 1pa6A1 ASP 316 HB3 0.00 -0.01 0.13 -0.04 2.70 2.78 1pa6A1 HIS 317 H 0.02 0.22 0.16 -0.55 8.41 8.26 1pa6A1 HIS 317 HA 0.08 0.21 0.90 -0.75 4.63 5.06 1pa6A1 HIS 317 HB2 -0.00 0.06 0.03 -0.04 3.26 3.31 1pa6A1 HIS 317 HB3 0.11 -0.01 0.16 -0.04 3.20 3.41 1pa6A1 HIS 317 HD2 -0.19 0.05 -0.04 -0.04 6.97 6.75 1pa6A1 HIS 317 HE1 0.00 0.02 -0.06 -0.04 7.75 7.67 1pa6A1 SER 318 H 0.08 0.12 0.04 -0.55 8.46 8.16 1pa6A1 SER 318 HA 0.08 0.12 0.41 -0.75 4.49 4.34 1pa6A1 SER 318 HB2 0.04 0.07 0.07 -0.04 3.95 4.09 1pa6A1 SER 318 HB3 0.04 0.04 0.15 -0.04 3.93 4.11 1pa6A1 VAL 319 H 0.09 0.09 -0.20 -0.55 8.24 7.67 1pa6A1 VAL 319 HA 0.06 0.10 0.32 -0.75 4.13 3.85 1pa6A1 VAL 319 HB 0.13 0.01 -0.00 -0.04 2.12 2.21 1pa6A1 VAL 319 HG13 0.15 0.03 -0.11 -0.04 0.97 0.99 1pa6A1 VAL 319 HG23 0.07 0.00 0.01 -0.04 0.95 0.99 1pa6A1 GLU 320 H 0.12 0.04 -0.35 -0.55 8.60 7.86 1pa6A1 GLU 320 HA -0.02 0.11 0.32 -0.75 4.29 3.95 1pa6A1 GLU 320 HB2 0.20 0.06 0.12 -0.04 2.09 2.44 1pa6A1 GLU 320 HB3 -0.13 0.05 -0.07 -0.04 1.99 1.80 1pa6A1 GLU 320 HG2 0.03 0.01 0.03 -0.04 2.34 2.37 1pa6A1 GLU 320 HG3 -0.02 0.11 0.02 -0.04 2.34 2.41 1pa6A1 VAL 321 H 0.15 0.58 -0.02 -0.55 8.24 8.40 1pa6A1 VAL 321 HA 0.10 0.05 0.36 -0.75 4.13 3.89 1pa6A1 VAL 321 HB 0.09 0.02 0.13 -0.04 2.12 2.32 1pa6A1 VAL 321 HG13 0.07 -0.01 -0.09 -0.04 0.97 0.90 1pa6A1 VAL 321 HG23 0.19 0.06 0.04 -0.04 0.95 1.20 1pa6A1 ALA 322 H 0.05 0.52 -0.19 -0.55 8.40 8.24 1pa6A1 ALA 322 HA 0.02 0.02 0.41 -0.75 4.34 4.04 1pa6A1 ALA 322 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1pa6A1 SER 323 H 0.00 0.46 -0.18 -0.55 8.46 8.20 1pa6A1 SER 323 HA -0.01 -0.04 0.40 -0.75 4.49 4.09 1pa6A1 SER 323 HB2 -0.04 -0.10 0.06 -0.04 3.95 3.82 1pa6A1 SER 323 HB3 -0.02 0.01 0.12 -0.04 3.93 4.00 1pa6A1 LEU 324 H -0.03 0.40 -0.35 -0.55 8.37 7.85 1pa6A1 LEU 324 HA -0.05 0.10 0.43 -0.75 4.35 4.07 1pa6A1 LEU 324 HB2 -0.01 0.12 0.06 -0.04 1.64 1.77 1pa6A1 LEU 324 HB3 -0.04 -0.06 0.10 -0.04 1.64 1.61 1pa6A1 LEU 324 HG -0.15 0.26 -0.01 -0.04 1.64 1.71 1pa6A1 LEU 324 HD13 -0.15 -0.04 -0.04 -0.04 0.93 0.65 1pa6A1 LEU 324 HD23 -0.19 -0.02 -0.04 -0.04 0.89 0.61 1pa6A1 LYS 325 H -0.00 0.38 -0.55 -0.55 8.42 7.69 1pa6A1 LYS 325 HA 0.00 0.10 0.67 -0.75 4.32 4.33 1pa6A1 LYS 325 HB2 0.01 0.17 0.10 -0.04 1.87 2.10 1pa6A1 LYS 325 HB3 0.01 -0.11 0.09 -0.04 1.79 1.74 1pa6A1 LYS 325 HG2 0.01 -0.04 -0.02 -0.04 1.46 1.37 1pa6A1 LYS 325 HG3 0.01 0.13 -0.02 -0.04 1.46 1.55 1pa6A1 LYS 325 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 1pa6A1 LYS 325 HD3 0.01 -0.06 0.01 -0.04 1.68 1.60 1pa6A1 LYS 325 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1pa6A1 LYS 325 HE3 0.02 0.03 -0.05 -0.04 2.99 2.95 1pa6A1 LYS 326 H -0.01 0.37 -0.22 -0.55 8.42 8.01 1pa6A1 LYS 326 HA 0.00 0.05 0.73 -0.75 4.32 4.35 1pa6A1 LYS 326 HB2 -0.00 0.18 0.07 -0.04 1.87 2.07 1pa6A1 LYS 326 HB3 0.00 -0.11 -0.00 -0.04 1.79 1.65 1pa6A1 LYS 326 HG2 0.00 0.05 -0.04 -0.04 1.46 1.43 1pa6A1 LYS 326 HG3 0.00 -0.03 0.02 -0.04 1.46 1.42 1pa6A1 LYS 326 HD2 0.00 -0.06 0.06 -0.04 1.69 1.66 1pa6A1 LYS 326 HD3 0.00 0.07 -0.01 -0.04 1.68 1.70 1pa6A1 LYS 326 HE2 0.00 0.02 -0.04 -0.04 2.99 2.94 1pa6A1 LYS 326 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1pa6A1 ASN 327 H 0.00 0.08 0.15 -0.55 8.53 8.22 1pa6A1 ASN 327 HA 0.01 0.16 0.48 -0.75 4.76 4.66 1pa6A1 ASN 327 HB2 0.00 -0.06 0.14 -0.04 2.88 2.92 1pa6A1 ASN 327 HB3 0.00 -0.01 0.03 -0.04 2.79 2.78 1pa6A1 ASN 327 HD21 0.00 -0.01 0.02 -0.04 7.03 7.01 1pa6A1 ASN 327 HD22 0.00 -0.03 0.03 -0.04 7.74 7.70 1pa6A1 VAL 328 H 0.01 0.08 -0.16 -0.55 8.24 7.62 1pa6A1 VAL 328 HA 0.08 0.21 0.80 -0.75 4.13 4.46 1pa6A1 VAL 328 HB 0.01 -0.06 0.07 -0.04 2.12 2.09 1pa6A1 VAL 328 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.72 1pa6A1 VAL 328 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 1pa6A1 SER 329 H 0.12 0.32 0.03 -0.55 8.46 8.37 1pa6A1 SER 329 HA 0.02 0.11 1.03 -0.75 4.49 4.89 1pa6A1 SER 329 HB2 -0.02 0.14 -0.01 -0.04 3.95 4.02 1pa6A1 SER 329 HB3 -0.04 0.15 0.08 -0.04 3.93 4.09 1pa6A1 LEU 330 H 0.01 0.19 0.10 -0.55 8.37 8.12 1pa6A1 LEU 330 HA 0.13 0.14 0.47 -0.75 4.35 4.34 1pa6A1 LEU 330 HB2 -0.02 -0.02 0.03 -0.04 1.64 1.59 1pa6A1 LEU 330 HB3 -0.01 -0.03 0.09 -0.04 1.64 1.65 1pa6A1 LEU 330 HG 0.02 0.04 -0.04 -0.04 1.64 1.62 1pa6A1 LEU 330 HD13 -0.00 -0.02 0.00 -0.04 0.93 0.87 1pa6A1 LEU 330 HD23 0.09 0.02 -0.13 -0.04 0.89 0.82 1pa6A1 ASN 331 H -0.07 0.06 -0.52 -0.55 8.53 7.45 1pa6A1 ASN 331 HA -0.28 0.07 0.72 -0.75 4.76 4.52 1pa6A1 ASN 331 HB2 -0.08 0.04 -0.05 -0.04 2.88 2.76 1pa6A1 ASN 331 HB3 -0.11 0.02 -0.10 -0.04 2.79 2.56 1pa6A1 ASN 331 HD21 -0.05 0.19 -0.16 -0.04 7.03 6.97 1pa6A1 ASN 331 HD22 -0.05 -0.16 -0.05 -0.04 7.74 7.43 1pa6A1 ALA 332 H -0.30 0.04 0.06 -0.55 8.40 7.65 1pa6A1 ALA 332 HA -0.17 0.31 0.55 -0.75 4.34 4.28 1pa6A1 ALA 332 HB3 -0.61 -0.03 -0.01 -0.04 1.41 0.72 1pa6A1 VAL 333 H -0.06 0.82 0.33 -0.55 8.24 8.78 1pa6A1 VAL 333 HA -0.10 0.11 1.01 -0.75 4.13 4.41 1pa6A1 VAL 333 HB -0.20 0.06 0.17 -0.04 2.12 2.11 1pa6A1 VAL 333 HG13 -0.46 -0.03 -0.25 -0.04 0.97 0.19 1pa6A1 VAL 333 HG23 -0.15 0.05 -0.21 -0.04 0.95 0.59 1pa6A1 VAL 334 H -0.03 0.17 0.04 -0.55 8.24 7.87 1pa6A1 VAL 334 HA 0.02 0.08 0.60 -0.75 4.13 4.08 1pa6A1 VAL 334 HB 0.02 0.03 0.19 -0.04 2.12 2.32 1pa6A1 VAL 334 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 1pa6A1 VAL 334 HG23 -0.00 -0.01 -0.06 -0.04 0.95 0.84 1pa6A1 LEU 335 H -0.03 0.63 0.42 -0.55 8.37 8.84 1pa6A1 LEU 335 HA 0.11 0.07 0.39 -0.75 4.35 4.16 1pa6A1 LEU 335 HB2 -0.04 0.07 0.14 -0.04 1.64 1.77 1pa6A1 LEU 335 HB3 -0.01 -0.13 0.14 -0.04 1.64 1.60 1pa6A1 LEU 335 HG -0.13 0.14 0.15 -0.04 1.64 1.76 1pa6A1 LEU 335 HD13 -0.05 0.05 -0.13 -0.04 0.93 0.75 1pa6A1 LEU 335 HD23 -0.26 -0.01 -0.04 -0.04 0.89 0.53 1pa6A1 THR 336 H -0.00 0.10 -0.18 -0.55 8.28 7.65 1pa6A1 THR 336 HA -0.07 0.20 1.17 -0.75 4.39 4.94 1pa6A1 THR 336 HB -0.05 0.03 -0.11 -0.04 4.32 4.15 1pa6A1 THR 336 HG23 -0.10 -0.02 -0.31 -0.04 1.22 0.76 1pa6A1 GLU 337 H -0.05 0.68 0.34 -0.55 8.60 9.02 1pa6A1 GLU 337 HA 0.01 0.10 0.88 -0.75 4.29 4.52 1pa6A1 GLU 337 HB2 0.01 0.04 0.03 -0.04 2.09 2.12 1pa6A1 GLU 337 HB3 -0.02 0.00 -0.05 -0.04 1.99 1.88 1pa6A1 GLU 337 HG2 -0.00 -0.10 -0.25 -0.04 2.34 1.95 1pa6A1 GLU 337 HG3 0.01 0.10 -0.14 -0.04 2.34 2.26 1pa6A1 VAL 338 H 0.03 0.15 0.12 -0.55 8.24 7.99 1pa6A1 VAL 338 HA 0.06 0.20 0.97 -0.75 4.13 4.61 1pa6A1 VAL 338 HB 0.11 0.04 0.06 -0.04 2.12 2.28 1pa6A1 VAL 338 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.74 1pa6A1 VAL 338 HG23 0.06 0.01 -0.17 -0.04 0.95 0.81 1pa6A1 ASP 339 H 0.12 0.51 0.28 -0.55 8.40 8.77 1pa6A1 ASP 339 HA 0.03 0.04 0.38 -0.75 4.63 4.32 1pa6A1 ASP 339 HB2 0.07 0.03 0.18 -0.04 2.71 2.95 1pa6A1 ASP 339 HB3 0.08 -0.00 0.15 -0.04 2.70 2.88 1pa6A1 LYS 340 H -0.00 0.16 0.19 -0.55 8.42 8.21 1pa6A1 LYS 340 HA 0.00 0.13 0.39 -0.75 4.32 4.09 1pa6A1 LYS 340 HB2 -0.01 0.06 0.06 -0.04 1.87 1.94 1pa6A1 LYS 340 HB3 -0.01 0.05 0.16 -0.04 1.79 1.95 1pa6A1 LYS 340 HG2 -0.02 -0.07 0.10 -0.04 1.46 1.43 1pa6A1 LYS 340 HG3 -0.04 0.01 -0.07 -0.04 1.46 1.32 1pa6A1 LYS 340 HD2 -0.02 0.04 -0.03 -0.04 1.69 1.64 1pa6A1 LYS 340 HD3 -0.01 0.03 0.02 -0.04 1.68 1.67 1pa6A1 LYS 340 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1pa6A1 LYS 340 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1pa6A1 LYS 341 H -0.10 0.03 -0.36 -0.55 8.42 7.44 1pa6A1 LYS 341 HA -0.08 0.11 0.39 -0.75 4.32 3.99 1pa6A1 LYS 341 HB2 -0.19 0.04 0.09 -0.04 1.87 1.77 1pa6A1 LYS 341 HB3 -0.13 -0.03 0.06 -0.04 1.79 1.65 1pa6A1 LYS 341 HG2 -0.33 -0.11 -0.07 -0.04 1.46 0.92 1pa6A1 LYS 341 HG3 -1.00 0.08 -0.27 -0.04 1.46 0.23 1pa6A1 LYS 341 HD2 -0.22 0.04 -0.04 -0.04 1.69 1.43 1pa6A1 LYS 341 HD3 -0.14 -0.01 -0.01 -0.04 1.68 1.47 1pa6A1 LYS 341 HE2 -0.11 -0.06 -0.01 -0.04 2.99 2.77 1pa6A1 LYS 341 HE3 -0.25 0.03 -0.05 -0.04 2.99 2.67 1pa6A1 HIS 342 H -0.01 0.70 -0.29 -0.55 8.41 8.26 1pa6A1 HIS 342 HA 0.00 0.19 0.89 -0.75 4.63 4.96 1pa6A1 HIS 342 HB2 0.01 0.10 -0.02 -0.04 3.26 3.32 1pa6A1 HIS 342 HB3 0.01 -0.00 0.04 -0.04 3.20 3.20 1pa6A1 HIS 342 HD2 0.02 -0.02 0.05 -0.04 6.97 6.98 1pa6A1 HIS 342 HE1 -0.00 0.01 -0.08 -0.04 7.75 7.63 1pa6A1 ALA 343 H 0.05 0.32 -0.15 -0.55 8.40 8.07 1pa6A1 ALA 343 HA 0.05 0.02 0.27 -0.75 4.34 3.92 1pa6A1 ALA 343 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1pa6A1 ALA 344 H 0.04 0.02 -0.86 -0.55 8.40 7.06 1pa6A1 ALA 344 HA 0.02 0.20 0.80 -0.75 4.34 4.60 1pa6A1 ALA 344 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.35 1pa6A1 LEU 345 H 0.06 0.82 -0.03 -0.55 8.37 8.67 1pa6A1 LEU 345 HA 0.02 0.08 0.58 -0.75 4.35 4.28 1pa6A1 LEU 345 HB2 0.10 -0.09 0.14 -0.04 1.64 1.74 1pa6A1 LEU 345 HB3 0.04 -0.01 0.10 -0.04 1.64 1.73 1pa6A1 LEU 345 HG -0.00 0.14 -0.12 -0.04 1.64 1.61 1pa6A1 LEU 345 HD13 -0.01 0.01 0.06 -0.04 0.93 0.94 1pa6A1 LEU 345 HD23 -0.07 -0.03 -0.16 -0.04 0.89 0.59 1pa6A1 PRO 346 HA 0.01 0.02 0.47 -0.51 4.44 4.43 1pa6A1 PRO 346 HB2 0.02 0.04 0.02 -0.04 2.28 2.31 1pa6A1 PRO 346 HB3 0.01 0.06 0.11 -0.04 2.02 2.17 1pa6A1 PRO 346 HG2 0.01 -0.03 0.08 -0.04 2.03 2.06 1pa6A1 PRO 346 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1pa6A1 PRO 346 HD2 0.00 0.01 0.26 -0.04 3.68 3.92 1pa6A1 PRO 346 HD3 0.01 0.26 0.27 -0.04 3.65 4.14 1pa6A1 SER 347 H 0.01 0.07 0.15 -0.55 8.46 8.15 1pa6A1 SER 347 HA 0.03 0.24 0.65 -0.75 4.49 4.66 1pa6A1 SER 347 HB2 0.01 -0.03 0.08 -0.04 3.95 3.96 1pa6A1 SER 347 HB3 0.01 -0.09 -0.04 -0.04 3.93 3.76 1pa6A1 THR 348 H 0.03 0.89 0.46 -0.55 8.28 9.11 1pa6A1 THR 348 HA 0.01 0.10 0.90 -0.75 4.39 4.65 1pa6A1 THR 348 HB -0.01 0.02 0.07 -0.04 4.32 4.35 1pa6A1 THR 348 HG23 -0.09 0.02 -0.12 -0.04 1.22 0.98 1pa6A1 SER 349 H -0.02 0.15 0.12 -0.55 8.46 8.17 1pa6A1 SER 349 HA -0.01 0.13 0.53 -0.75 4.49 4.39 1pa6A1 SER 349 HB2 -0.02 -0.13 0.12 -0.04 3.95 3.89 1pa6A1 SER 349 HB3 -0.01 0.16 0.13 -0.04 3.93 4.16 1pa6A1 LEU 350 H -0.04 0.17 0.14 -0.55 8.37 8.09 1pa6A1 LEU 350 HA -0.05 0.17 0.29 -0.75 4.35 4.00 1pa6A1 LEU 350 HB2 -0.22 -0.14 -0.02 -0.04 1.64 1.22 1pa6A1 LEU 350 HB3 -0.55 0.09 -0.11 -0.04 1.64 1.03 1pa6A1 LEU 350 HG -0.02 0.02 -0.02 -0.04 1.64 1.58 1pa6A1 LEU 350 HD13 -0.24 0.01 -0.28 -0.04 0.93 0.38 1pa6A1 LEU 350 HD23 -0.05 0.04 -0.17 -0.04 0.89 0.66 1pa6A1 GLN 351 H -0.04 -0.02 -0.31 -0.55 8.47 7.55 1pa6A1 GLN 351 HA 0.15 0.12 0.25 -0.75 4.36 4.12 1pa6A1 GLN 351 HB2 0.01 -0.01 -0.04 -0.04 2.15 2.07 1pa6A1 GLN 351 HB3 0.05 -0.06 0.01 -0.04 2.02 1.97 1pa6A1 GLN 351 HG2 0.06 0.04 -0.03 -0.04 2.40 2.43 1pa6A1 GLN 351 HG3 0.19 0.01 -0.21 -0.04 2.39 2.34 1pa6A1 GLN 351 HE21 -0.48 0.03 -0.02 -0.04 6.97 6.47 1pa6A1 GLN 351 HE22 -0.10 -0.00 -0.06 -0.04 7.69 7.49 1pa6A1 ASP 352 H 0.03 0.10 -0.30 -0.55 8.40 7.68 1pa6A1 ASP 352 HA 0.28 0.05 0.37 -0.75 4.63 4.58 1pa6A1 ASP 352 HB2 -0.02 0.07 0.05 -0.04 2.71 2.77 1pa6A1 ASP 352 HB3 0.01 0.04 -0.08 -0.04 2.70 2.63 1pa6A1 LEU 353 H -0.14 0.41 -0.23 -0.55 8.37 7.86 1pa6A1 LEU 353 HA -0.41 0.08 0.37 -0.75 4.35 3.65 1pa6A1 LEU 353 HB2 -0.35 0.01 -0.01 -0.04 1.64 1.25 1pa6A1 LEU 353 HB3 -0.99 0.03 -0.18 -0.04 1.64 0.47 1pa6A1 LEU 353 HG -1.71 0.02 -0.12 -0.04 1.64 -0.21 1pa6A1 LEU 353 HD13 -0.79 -0.00 -0.17 -0.04 0.93 -0.08 1pa6A1 LEU 353 HD23 -0.49 0.01 -0.26 -0.04 0.89 0.11 1pa6A1 PHE 354 H -0.03 0.51 -0.13 -0.55 8.34 8.14 1pa6A1 PHE 354 HA -0.11 0.29 1.03 -0.75 4.62 5.08 1pa6A1 PHE 354 HB2 -0.43 0.01 -0.01 -0.04 3.15 2.69 1pa6A1 PHE 354 HB3 -0.16 0.00 0.04 -0.04 3.06 2.90 1pa6A1 PHE 354 HD2 -0.21 0.04 -0.01 -0.04 7.28 7.06 1pa6A1 PHE 354 HE2 -0.10 0.00 -0.05 -0.04 7.38 7.19 1pa6A1 PHE 354 HZ 0.03 0.15 -0.08 -0.04 7.32 7.37 1pa6A1 HIS 355 H -0.06 0.30 -0.02 -0.55 8.41 8.09 1pa6A1 HIS 355 HA -0.09 0.26 0.99 -0.75 4.63 5.04 1pa6A1 HIS 355 HB2 -0.45 0.16 0.07 -0.04 3.26 3.01 1pa6A1 HIS 355 HB3 -0.38 -0.03 0.10 -0.04 3.20 2.85 1pa6A1 HIS 355 HD2 -0.03 -0.03 -0.00 -0.04 6.97 6.86 1pa6A1 HIS 355 HE1 0.08 0.00 -0.07 -0.04 7.75 7.72 1pa6A1 HIS 356 H -0.03 0.18 0.02 -0.55 8.41 8.03 1pa6A1 HIS 356 HA 0.02 0.21 0.91 -0.75 4.63 5.02 1pa6A1 HIS 356 HB2 -0.00 0.06 0.08 -0.04 3.26 3.37 1pa6A1 HIS 356 HB3 0.01 -0.08 0.09 -0.04 3.20 3.18 1pa6A1 HIS 356 HD2 0.03 0.02 0.02 -0.04 6.97 6.99 1pa6A1 HIS 356 HE1 0.00 -0.03 -0.11 -0.04 7.75 7.57 1pa6A1 ALA 357 H -0.04 0.14 0.00 -0.55 8.40 7.96 1pa6A1 ALA 357 HA 0.01 -0.00 0.33 -0.75 4.34 3.92 1pa6A1 ALA 357 HB3 -0.12 0.04 0.07 -0.04 1.41 1.36 1pa6A1 ASP 358 H -0.00 0.00 -0.76 -0.55 8.40 7.09 1pa6A1 ASP 358 HA -0.01 0.27 0.84 -0.75 4.63 4.98 1pa6A1 ASP 358 HB2 -0.03 -0.02 -0.11 -0.04 2.71 2.51 1pa6A1 ASP 358 HB3 -0.02 0.00 0.06 -0.04 2.70 2.70 1pa6A1 SER 359 H 0.05 0.39 -0.07 -0.55 8.46 8.28 1pa6A1 SER 359 HA 0.03 0.21 0.82 -0.75 4.49 4.79 1pa6A1 SER 359 HB2 0.06 -0.04 0.07 -0.04 3.95 4.00 1pa6A1 SER 359 HB3 0.04 0.05 -0.08 -0.04 3.93 3.90 1pa6A1 ASP 360 H 0.05 0.36 0.14 -0.55 8.40 8.41 1pa6A1 ASP 360 HA 0.02 0.14 0.85 -0.75 4.63 4.88 1pa6A1 ASP 360 HB2 0.02 0.06 0.06 -0.04 2.71 2.81 1pa6A1 ASP 360 HB3 0.05 0.04 0.10 -0.04 2.70 2.84 1pa6A1 LYS 361 H 0.01 0.20 0.15 -0.55 8.42 8.23 1pa6A1 LYS 361 HA 0.02 0.13 0.34 -0.75 4.32 4.06 1pa6A1 LYS 361 HB2 0.01 0.06 0.13 -0.04 1.87 2.03 1pa6A1 LYS 361 HB3 0.01 -0.08 0.17 -0.04 1.79 1.85 1pa6A1 LYS 361 HG2 0.01 0.02 -0.27 -0.04 1.46 1.18 1pa6A1 LYS 361 HG3 0.01 0.03 -0.01 -0.04 1.46 1.45 1pa6A1 LYS 361 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 1pa6A1 LYS 361 HD3 0.00 -0.02 0.00 -0.04 1.68 1.63 1pa6A1 LYS 361 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1pa6A1 LYS 361 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1pa6A1 GLU 362 H 0.02 0.07 -0.07 -0.55 8.60 8.08 1pa6A1 GLU 362 HA 0.02 0.11 0.39 -0.75 4.29 4.06 1pa6A1 GLU 362 HB2 0.02 -0.07 0.09 -0.04 2.09 2.09 1pa6A1 GLU 362 HB3 0.03 0.07 -0.09 -0.04 1.99 1.97 1pa6A1 GLU 362 HG2 0.01 0.04 0.02 -0.04 2.34 2.36 1pa6A1 GLU 362 HG3 0.01 0.06 0.04 -0.04 2.34 2.40 1pa6A1 LEU 363 H 0.06 -0.00 -0.37 -0.55 8.37 7.51 1pa6A1 LEU 363 HA 0.23 0.09 0.44 -0.75 4.35 4.35 1pa6A1 LEU 363 HB2 0.07 0.02 0.02 -0.04 1.64 1.70 1pa6A1 LEU 363 HB3 0.09 0.05 -0.00 -0.04 1.64 1.73 1pa6A1 LEU 363 HG 0.06 -0.09 -0.07 -0.04 1.64 1.50 1pa6A1 LEU 363 HD13 0.03 0.00 -0.20 -0.04 0.93 0.72 1pa6A1 LEU 363 HD23 0.14 0.01 -0.10 -0.04 0.89 0.90 1pa6A1 GLN 364 H 0.06 0.39 -0.25 -0.55 8.47 8.12 1pa6A1 GLN 364 HA 0.07 0.17 0.53 -0.75 4.36 4.38 1pa6A1 GLN 364 HB2 0.03 0.06 0.08 -0.04 2.15 2.27 1pa6A1 GLN 364 HB3 0.02 -0.07 0.00 -0.04 2.02 1.93 1pa6A1 GLN 364 HG2 0.02 0.08 -0.07 -0.04 2.40 2.39 1pa6A1 GLN 364 HG3 0.03 0.13 -0.16 -0.04 2.39 2.35 1pa6A1 GLN 364 HE21 0.01 -0.03 -0.16 -0.04 6.97 6.74 1pa6A1 GLN 364 HE22 0.00 0.01 -0.15 -0.04 7.69 7.52 1pa6A1 ALA 365 H 0.04 0.25 -0.28 -0.55 8.40 7.87 1pa6A1 ALA 365 HA 0.01 0.04 0.44 -0.75 4.34 4.07 1pa6A1 ALA 365 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 1pa6A1 GLN 366 H 0.05 0.28 -0.48 -0.55 8.47 7.77 1pa6A1 GLN 366 HA -0.15 0.10 0.99 -0.75 4.36 4.54 1pa6A1 GLN 366 HB2 -0.46 0.06 0.03 -0.04 2.15 1.74 1pa6A1 GLN 366 HB3 -0.81 0.03 0.04 -0.04 2.02 1.25 1pa6A1 GLN 366 HG2 -0.07 0.14 -0.03 -0.04 2.40 2.40 1pa6A1 GLN 366 HG3 -0.22 -0.02 0.01 -0.04 2.39 2.12 1pa6A1 GLN 366 HE21 -0.06 -0.03 -0.04 -0.04 6.97 6.81 1pa6A1 GLN 366 HE22 -0.05 0.00 -0.07 -0.04 7.69 7.53 1pa6A1 ASP 367 H -0.19 0.01 0.25 -0.55 8.40 7.92 1pa6A1 ASP 367 HA 0.12 0.23 0.91 -0.75 4.63 5.14 1pa6A1 ASP 367 HB2 0.02 0.05 0.16 -0.04 2.71 2.90 1pa6A1 ASP 367 HB3 -0.01 0.06 0.00 -0.04 2.70 2.71 1pa6A1 THR 368 H -0.31 -0.00 0.22 -0.55 8.28 7.64 1pa6A1 THR 368 HA 0.02 0.30 1.20 -0.75 4.39 5.15 1pa6A1 THR 368 HB -0.11 -0.04 0.16 -0.04 4.32 4.28 1pa6A1 THR 368 HG23 -0.10 0.01 -0.13 -0.04 1.22 0.96 1pa6A1 PHE 369 H 0.17 0.82 0.39 -0.55 8.34 9.17 1pa6A1 PHE 369 HA -0.04 0.21 0.84 -0.75 4.62 4.88 1pa6A1 PHE 369 HB2 -0.12 -0.06 -0.13 -0.04 3.15 2.80 1pa6A1 PHE 369 HB3 -0.08 -0.01 0.06 -0.04 3.06 2.99 1pa6A1 PHE 369 HD2 0.02 -0.00 -0.22 -0.04 7.28 7.04 1pa6A1 PHE 369 HE2 0.05 -0.01 -0.16 -0.04 7.38 7.22 1pa6A1 PHE 369 HZ 0.03 0.42 0.01 -0.04 7.32 7.74 1pa6A1 ARG 370 H 0.11 0.30 0.23 -0.55 8.46 8.55 1pa6A1 ARG 370 HA 0.01 0.31 1.09 -0.75 4.34 5.00 1pa6A1 ARG 370 HB2 -0.02 -0.01 -0.13 -0.04 1.90 1.71 1pa6A1 ARG 370 HB3 0.02 0.05 -0.18 -0.04 1.80 1.66 1pa6A1 ARG 370 HG2 0.01 -0.09 -0.12 -0.04 1.67 1.42 1pa6A1 ARG 370 HG3 -0.01 -0.02 -0.14 -0.04 1.67 1.46 1pa6A1 ARG 370 HD2 0.02 0.06 -0.13 -0.04 3.22 3.14 1pa6A1 ARG 370 HD3 0.02 0.13 -0.16 -0.04 3.22 3.17 1pa6A1 THR 371 H 0.03 0.63 0.35 -0.55 8.28 8.74 1pa6A1 THR 371 HA 0.02 0.02 0.80 -0.75 4.39 4.48 1pa6A1 THR 371 HB -0.01 0.04 -0.41 -0.04 4.32 3.90 1pa6A1 THR 371 HG23 0.20 -0.00 -0.30 -0.04 1.22 1.08 1pa6A1 GLN 372 H 0.04 0.12 0.21 -0.55 8.47 8.29 1pa6A1 GLN 372 HA -0.14 0.51 1.26 -0.75 4.36 5.23 1pa6A1 GLN 372 HB2 0.01 -0.11 0.14 -0.04 2.15 2.14 1pa6A1 GLN 372 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 1pa6A1 GLN 372 HG2 -0.01 0.01 -0.00 -0.04 2.40 2.36 1pa6A1 GLN 372 HG3 -0.03 0.04 0.02 -0.04 2.39 2.37 1pa6A1 GLN 372 HE21 0.00 0.05 -0.21 -0.04 6.97 6.77 1pa6A1 GLN 372 HE22 -0.01 0.02 -0.14 -0.04 7.69 7.52 1pa6A1 PHE 373 H -0.38 0.58 0.41 -0.55 8.34 8.40 1pa6A1 PHE 373 HA 0.13 0.01 0.68 -0.75 4.62 4.69 1pa6A1 PHE 373 HB2 -0.10 0.18 0.23 -0.04 3.15 3.42 1pa6A1 PHE 373 HB3 -0.04 -0.06 -0.12 -0.04 3.06 2.81 1pa6A1 PHE 373 HD2 -0.05 0.03 -0.55 -0.04 7.28 6.66 1pa6A1 PHE 373 HE2 -0.12 0.01 -0.27 -0.04 7.38 6.95 1pa6A1 PHE 373 HZ -0.04 -0.01 -0.23 -0.04 7.32 7.00 1pa6A1 TYR 374 H 0.11 0.45 0.38 -0.55 8.29 8.67 1pa6A1 TYR 374 HA -0.10 0.18 0.98 -0.75 4.56 4.86 1pa6A1 TYR 374 HB2 -0.30 0.26 0.17 -0.04 3.06 3.15 1pa6A1 TYR 374 HB3 -0.59 -0.04 0.09 -0.04 2.98 2.40 1pa6A1 TYR 374 HD2 0.12 0.05 -0.19 -0.04 7.15 7.09 1pa6A1 TYR 374 HE2 0.10 -0.02 -0.17 -0.04 6.85 6.73 1pa6A1 VAL 375 H 0.07 0.41 0.14 -0.55 8.24 8.31 1pa6A1 VAL 375 HA 0.04 0.08 0.82 -0.75 4.13 4.31 1pa6A1 VAL 375 HB 0.01 0.23 -0.12 -0.04 2.12 2.20 1pa6A1 VAL 375 HG13 0.09 -0.02 -0.31 -0.04 0.97 0.69 1pa6A1 VAL 375 HG23 -0.20 -0.03 -0.16 -0.04 0.95 0.51 1pa6A1 THR 376 H 0.02 0.59 0.41 -0.55 8.28 8.76 1pa6A1 THR 376 HA 0.13 0.20 0.76 -0.75 4.39 4.72 1pa6A1 THR 376 HB 0.08 -0.02 0.02 -0.04 4.32 4.36 1pa6A1 THR 376 HG23 0.03 0.00 -0.12 -0.04 1.22 1.09 1pa6A1 LYS 377 H 0.07 0.37 0.29 -0.55 8.42 8.59 1pa6A1 LYS 377 HA 0.11 0.18 0.64 -0.75 4.32 4.49 1pa6A1 LYS 377 HB2 0.05 0.08 -0.24 -0.04 1.87 1.72 1pa6A1 LYS 377 HB3 0.05 -0.07 -0.04 -0.04 1.79 1.69 1pa6A1 LYS 377 HG2 0.08 0.03 -0.16 -0.04 1.46 1.38 1pa6A1 LYS 377 HG3 0.08 0.04 0.07 -0.04 1.46 1.61 1pa6A1 LYS 377 HD2 0.04 0.02 -0.05 -0.04 1.69 1.66 1pa6A1 LYS 377 HD3 0.03 -0.04 -0.10 -0.04 1.68 1.53 1pa6A1 LYS 377 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.91 1pa6A1 LYS 377 HE3 0.05 -0.03 -0.12 -0.04 2.99 2.85 1pa6A1 ILE 378 H 0.17 0.25 0.11 -0.55 8.25 8.23 1pa6A1 ILE 378 HA 0.18 0.20 1.03 -0.75 4.18 4.83 1pa6A1 ILE 378 HB 0.39 -0.00 0.06 -0.04 1.89 2.30 1pa6A1 ILE 378 HG12 0.72 -0.01 -0.11 -0.04 1.49 2.05 1pa6A1 ILE 378 HG13 0.32 -0.05 -0.39 -0.04 1.21 1.05 1pa6A1 ILE 378 HG23 0.02 0.01 -0.26 -0.04 0.93 0.66 1pa6A1 ILE 378 HD13 0.52 0.01 -0.07 -0.04 0.88 1.29 1pa6A1 GLU 379 H -0.04 0.69 0.27 -0.55 8.60 8.97 1pa6A1 GLU 379 HA 0.11 0.04 0.60 -0.75 4.29 4.28 1pa6A1 GLU 379 HB2 -0.02 0.04 0.06 -0.04 2.09 2.13 1pa6A1 GLU 379 HB3 0.02 -0.06 0.03 -0.04 1.99 1.95 1pa6A1 GLU 379 HG2 0.05 -0.00 -0.18 -0.04 2.34 2.17 1pa6A1 GLU 379 HG3 0.04 -0.01 -0.36 -0.04 2.34 1.97 1pa6A1 PRO 380 HA 0.08 0.03 0.36 -0.51 4.44 4.40 1pa6A1 PRO 380 HB2 0.12 -0.11 0.02 -0.04 2.28 2.26 1pa6A1 PRO 380 HB3 0.07 0.05 0.09 -0.04 2.02 2.19 1pa6A1 PRO 380 HG2 0.38 0.05 -0.25 -0.04 2.03 2.17 1pa6A1 PRO 380 HG3 0.15 0.17 -0.10 -0.04 2.03 2.20 1pa6A1 PRO 380 HD2 0.01 0.11 0.31 -0.04 3.68 4.07 1pa6A1 PRO 380 HD3 0.00 0.16 0.26 -0.04 3.65 4.03 1pa6A1 SER 381 H 0.10 0.08 0.13 -0.55 8.46 8.23 1pa6A1 SER 381 HA 0.15 0.26 0.45 -0.75 4.49 4.60 1pa6A1 SER 381 HB2 0.06 -0.09 0.12 -0.04 3.95 4.00 1pa6A1 SER 381 HB3 0.06 0.04 0.03 -0.04 3.93 4.01 1pa6A1 ASP 382 H 0.08 0.03 -0.10 -0.55 8.40 7.86 1pa6A1 ASP 382 HA -0.04 0.12 0.57 -0.75 4.63 4.52 1pa6A1 ASP 382 HB2 0.02 0.06 0.09 -0.04 2.71 2.85 1pa6A1 ASP 382 HB3 0.04 -0.03 0.11 -0.04 2.70 2.78 1pa6A1 VAL 383 H -0.24 0.26 0.19 -0.55 8.24 7.90 1pa6A1 VAL 383 HA -1.52 0.18 0.26 -0.75 4.13 2.29 1pa6A1 VAL 383 HB -0.46 -0.04 0.07 -0.04 2.12 1.64 1pa6A1 VAL 383 HG13 -1.16 0.00 -0.12 -0.04 0.97 -0.36 1pa6A1 VAL 383 HG23 -0.55 0.04 0.07 -0.04 0.95 0.47 1pa6A1 LYS 384 H -0.23 0.05 -0.40 -0.55 8.42 7.29 1pa6A1 LYS 384 HA -0.32 0.08 0.32 -0.75 4.32 3.65 1pa6A1 LYS 384 HB2 -0.16 -0.01 -0.05 -0.04 1.87 1.62 1pa6A1 LYS 384 HB3 -0.73 -0.04 -0.08 -0.04 1.79 0.90 1pa6A1 LYS 384 HG2 -0.25 0.09 -0.08 -0.04 1.46 1.18 1pa6A1 LYS 384 HG3 -0.18 -0.04 -0.01 -0.04 1.46 1.19 1pa6A1 LYS 384 HD2 -0.10 0.01 -0.06 -0.04 1.69 1.50 1pa6A1 LYS 384 HD3 -0.07 0.05 -0.02 -0.04 1.68 1.59 1pa6A1 LYS 384 HE2 0.10 -0.04 -0.04 -0.04 2.99 2.97 1pa6A1 LYS 384 HE3 0.04 0.05 -0.01 -0.04 2.99 3.03 1pa6A1 GLU 385 H -0.02 0.57 -0.43 -0.55 8.60 8.17 1pa6A1 GLU 385 HA 0.08 0.11 0.72 -0.75 4.29 4.44 1pa6A1 GLU 385 HB2 0.12 0.14 0.01 -0.04 2.09 2.32 1pa6A1 GLU 385 HB3 0.10 0.00 0.13 -0.04 1.99 2.17 1pa6A1 GLU 385 HG2 0.09 -0.09 -0.10 -0.04 2.34 2.20 1pa6A1 GLU 385 HG3 0.08 -0.01 0.01 -0.04 2.34 2.38 1pa6A1 TRP 386 H 0.18 0.44 -0.34 -0.55 7.97 7.70 1pa6A1 TRP 386 HA 0.00 0.16 0.45 -0.75 4.62 4.48 1pa6A1 TRP 386 HB2 0.00 0.13 0.12 -0.04 3.23 3.44 1pa6A1 TRP 386 HB3 0.18 -0.10 -0.03 -0.04 3.23 3.24 1pa6A1 TRP 386 HD1 -0.01 -0.03 -0.26 -0.04 7.22 6.88 1pa6A1 TRP 386 HE1 0.02 0.28 -0.30 -0.04 10.20 10.16 1pa6A1 TRP 386 HE3 -0.37 -0.04 -0.03 -0.04 7.59 7.10 1pa6A1 TRP 386 HZ2 0.10 0.03 -0.09 -0.04 7.44 7.45 1pa6A1 TRP 386 HZ3 -0.86 -0.01 -0.02 -0.04 7.13 6.20 1pa6A1 TRP 386 HH2 0.15 0.01 -0.06 -0.04 7.19 7.25 1pa6A1 VAL 387 H 0.08 0.13 -0.25 -0.55 8.24 7.65 1pa6A1 VAL 387 HA -0.12 0.36 1.08 -0.75 4.13 4.69 1pa6A1 VAL 387 HB -0.11 -0.08 0.20 -0.04 2.12 2.09 1pa6A1 VAL 387 HG13 -0.18 -0.03 -0.23 -0.04 0.97 0.48 1pa6A1 VAL 387 HG23 -0.52 -0.04 -0.11 -0.04 0.95 0.24 1pa6A1 LYS 388 H -0.07 0.52 0.26 -0.55 8.42 8.58 1pa6A1 LYS 388 HA 0.01 0.08 0.87 -0.75 4.32 4.53 1pa6A1 LYS 388 HB2 -0.06 -0.03 -0.07 -0.04 1.87 1.67 1pa6A1 LYS 388 HB3 -0.00 0.00 0.07 -0.04 1.79 1.82 1pa6A1 LYS 388 HG2 -0.02 0.10 -0.35 -0.04 1.46 1.15 1pa6A1 LYS 388 HG3 -0.05 -0.01 -0.13 -0.04 1.46 1.23 1pa6A1 LYS 388 HD2 0.01 -0.12 -0.60 -0.04 1.69 0.95 1pa6A1 LYS 388 HD3 0.04 -0.06 -0.14 -0.04 1.68 1.48 1pa6A1 LYS 388 HE2 0.03 -0.14 -0.07 -0.04 2.99 2.78 1pa6A1 LYS 388 HE3 0.05 0.17 -0.01 -0.04 2.99 3.16 1pa6A1 GLY 389 H 0.02 0.65 0.24 -0.55 8.43 8.79 1pa6A1 GLY 389 HA2 0.03 0.20 0.47 -0.51 4.01 4.19 1pa6A1 GLY 389 HA3 0.02 -0.06 -0.01 -0.51 4.01 3.45 1pa6A1 TYR 390 H 0.12 0.78 0.03 -0.55 8.29 8.67 1pa6A1 TYR 390 HA -0.02 0.26 1.07 -0.75 4.56 5.11 1pa6A1 TYR 390 HB2 -0.03 -0.04 -0.22 -0.04 3.06 2.73 1pa6A1 TYR 390 HB3 -0.01 -0.01 -0.02 -0.04 2.98 2.90 1pa6A1 TYR 390 HD2 -0.01 0.04 -0.30 -0.04 7.15 6.83 1pa6A1 TYR 390 HE2 0.01 0.07 -0.29 -0.04 6.85 6.60 1pa6A1 ASP 391 H -0.24 0.64 0.23 -0.55 8.40 8.47 1pa6A1 ASP 391 HA -0.19 0.10 0.94 -0.75 4.63 4.72 1pa6A1 ASP 391 HB2 -0.09 0.22 0.05 -0.04 2.71 2.84 1pa6A1 ASP 391 HB3 -0.16 -0.06 0.28 -0.04 2.70 2.71 1pa6A1 ARG 392 H -0.27 0.24 0.12 -0.55 8.46 7.99 1pa6A1 ARG 392 HA -0.61 0.11 0.36 -0.75 4.34 3.45 1pa6A1 ARG 392 HB2 -0.09 -0.01 0.08 -0.04 1.90 1.84 1pa6A1 ARG 392 HB3 -0.05 0.06 0.10 -0.04 1.80 1.88 1pa6A1 ARG 392 HG2 0.12 0.05 -0.01 -0.04 1.67 1.79 1pa6A1 ARG 392 HG3 -0.07 -0.03 0.03 -0.04 1.67 1.56 1pa6A1 ARG 392 HD2 0.02 -0.03 0.05 -0.04 3.22 3.22 1pa6A1 ARG 392 HD3 0.06 0.03 0.03 -0.04 3.22 3.30 1pa6A1 LYS 393 H -0.16 -0.03 -0.38 -0.55 8.42 7.30 1pa6A1 LYS 393 HA -0.06 0.22 0.73 -0.75 4.32 4.46 1pa6A1 LYS 393 HB2 -0.07 -0.06 0.07 -0.04 1.87 1.77 1pa6A1 LYS 393 HB3 -0.04 0.06 -0.00 -0.04 1.79 1.76 1pa6A1 LYS 393 HG2 -0.04 0.07 -0.02 -0.04 1.46 1.43 1pa6A1 LYS 393 HG3 -0.06 -0.09 -0.04 -0.04 1.46 1.23 1pa6A1 LYS 393 HD2 -0.04 -0.01 -0.00 -0.04 1.69 1.60 1pa6A1 LYS 393 HD3 -0.03 0.03 -0.01 -0.04 1.68 1.64 1pa6A1 LYS 393 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.94 1pa6A1 LYS 393 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1pa6A1 THR 394 H -0.12 0.02 -0.01 -0.55 8.28 7.62 1pa6A1 THR 394 HA -0.04 0.22 0.71 -0.75 4.39 4.53 1pa6A1 THR 394 HB -0.03 0.05 0.11 -0.04 4.32 4.41 1pa6A1 THR 394 HG23 -0.04 -0.01 -0.02 -0.04 1.22 1.11 1pa6A1 LYS 395 H -0.19 0.14 -0.30 -0.55 8.42 7.52 1pa6A1 LYS 395 HA -0.08 0.00 0.22 -0.75 4.32 3.71 1pa6A1 LYS 395 HB2 0.05 0.16 0.04 -0.04 1.87 2.08 1pa6A1 LYS 395 HB3 0.14 -0.06 0.13 -0.04 1.79 1.96 1pa6A1 LYS 395 HG2 -0.00 0.04 -0.49 -0.04 1.46 0.97 1pa6A1 LYS 395 HG3 0.04 -0.02 -0.11 -0.04 1.46 1.33 1pa6A1 LYS 395 HD2 0.12 -0.07 -0.03 -0.04 1.69 1.67 1pa6A1 LYS 395 HD3 -0.02 -0.01 -0.08 -0.04 1.68 1.53 1pa6A1 LYS 395 HE2 -0.01 0.09 -0.03 -0.04 2.99 3.01 1pa6A1 LYS 395 HE3 0.03 -0.07 -0.02 -0.04 2.99 2.89 1pa6A1 LYS 396 H -0.11 0.11 -0.09 -0.55 8.42 7.77 1pa6A1 LYS 396 HA 0.11 0.22 1.02 -0.75 4.32 4.91 1pa6A1 LYS 396 HB2 -0.01 -0.11 -0.01 -0.04 1.87 1.71 1pa6A1 LYS 396 HB3 0.03 0.08 -0.02 -0.04 1.79 1.83 1pa6A1 LYS 396 HG2 0.03 0.03 -0.04 -0.04 1.46 1.44 1pa6A1 LYS 396 HG3 0.01 0.27 -0.34 -0.04 1.46 1.36 1pa6A1 LYS 396 HD2 -0.01 -0.08 -0.03 -0.04 1.69 1.53 1pa6A1 LYS 396 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1pa6A1 LYS 396 HE2 0.01 0.01 -0.01 -0.04 2.99 2.97 1pa6A1 LYS 396 HE3 0.00 0.05 0.00 -0.04 2.99 3.00 1pa6A1 SER 397 H 0.09 0.18 0.18 -0.55 8.46 8.36 1pa6A1 SER 397 HA 0.15 0.39 1.02 -0.75 4.49 5.29 1pa6A1 SER 397 HB2 0.00 -0.00 -0.02 -0.04 3.95 3.89 1pa6A1 SER 397 HB3 0.04 -0.05 -0.07 -0.04 3.93 3.81 1pa6A1 SER 398 H 0.03 0.49 0.34 -0.55 8.46 8.78 1pa6A1 SER 398 HA 0.01 0.09 0.66 -0.75 4.49 4.50 1pa6A1 SER 398 HB2 0.00 -0.02 0.08 -0.04 3.95 3.97 1pa6A1 SER 398 HB3 0.01 0.09 -0.06 -0.04 3.93 3.93 1pa6A1 SER 399 H 0.01 0.14 0.17 -0.55 8.46 8.24 1pa6A1 SER 399 HA 0.05 0.15 0.55 -0.75 4.49 4.48 1pa6A1 SER 399 HB2 0.02 0.10 0.15 -0.04 3.95 4.18 1pa6A1 SER 399 HB3 -0.01 0.05 0.15 -0.04 3.93 4.08 1pa6A1 LEU 400 H 0.11 0.28 0.25 -0.55 8.37 8.45 1pa6A1 LEU 400 HA -0.00 0.29 0.73 -0.75 4.35 4.61 1pa6A1 LEU 400 HB2 0.22 0.06 0.12 -0.04 1.64 2.00 1pa6A1 LEU 400 HB3 0.08 -0.10 0.13 -0.04 1.64 1.71 1pa6A1 LEU 400 HG 0.04 0.07 -0.13 -0.04 1.64 1.58 1pa6A1 LEU 400 HD13 0.01 0.00 -0.20 -0.04 0.93 0.70 1pa6A1 LEU 400 HD23 0.01 0.03 -0.26 -0.04 0.89 0.63 1pa6A1 LYS 401 H -0.20 0.09 -0.24 -0.55 8.42 7.51 1pa6A1 LYS 401 HA -0.75 0.09 0.37 -0.75 4.32 3.28 1pa6A1 LYS 401 HB2 -0.41 -0.05 0.08 -0.04 1.87 1.44 1pa6A1 LYS 401 HB3 -0.19 0.05 -0.05 -0.04 1.79 1.56 1pa6A1 LYS 401 HG2 -0.19 0.05 0.06 -0.04 1.46 1.34 1pa6A1 LYS 401 HG3 -0.45 -0.00 0.07 -0.04 1.46 1.04 1pa6A1 LYS 401 HD2 -0.07 -0.04 0.00 -0.04 1.69 1.54 1pa6A1 LYS 401 HD3 -0.08 0.02 -0.02 -0.04 1.68 1.56 1pa6A1 LYS 401 HE2 -0.05 0.03 0.01 -0.04 2.99 2.93 1pa6A1 LYS 401 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 1pa6A1 GLY 402 H -0.10 0.07 -0.59 -0.55 8.43 7.27 1pa6A1 GLY 402 HA2 -0.06 0.17 0.70 -0.51 4.01 4.31 1pa6A1 GLY 402 HA3 -0.05 0.03 0.19 -0.51 4.01 3.67 1pa6A1 ALA 403 H -0.05 0.06 -0.32 -0.55 8.40 7.55 1pa6A1 ALA 403 HA -0.01 0.10 0.31 -0.75 4.34 3.99 1pa6A1 ALA 403 HB3 -0.01 0.03 0.19 -0.04 1.41 1.58 1pa6A1 SER 404 H -0.00 0.17 0.14 -0.55 8.46 8.22 1pa6A1 SER 404 HA 0.00 0.06 0.37 -0.75 4.49 4.16 1pa6A1 SER 404 HB2 -0.00 0.03 0.07 -0.04 3.95 4.00 1pa6A1 SER 404 HB3 -0.00 0.01 0.16 -0.04 3.93 4.05 1pa6A1 GLY 405 H -0.01 0.12 -0.63 -0.55 8.43 7.36 1pa6A1 GLY 405 HA2 -0.01 0.02 0.29 -0.51 4.01 3.80 1pa6A1 GLY 405 HA3 -0.01 0.04 0.27 -0.51 4.01 3.79 1pa6A1 LYS 406 H -0.00 0.30 -0.79 -0.55 8.42 7.37 1pa6A1 LYS 406 HA -0.01 0.19 0.83 -0.75 4.32 4.58 1pa6A1 LYS 406 HB2 0.01 -0.05 -0.14 -0.04 1.87 1.64 1pa6A1 LYS 406 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.72 1pa6A1 LYS 406 HG2 -0.01 0.20 -0.29 -0.04 1.46 1.32 1pa6A1 LYS 406 HG3 -0.00 0.22 -0.22 -0.04 1.46 1.41 1pa6A1 LYS 406 HD2 -0.00 -0.09 -0.10 -0.04 1.69 1.46 1pa6A1 LYS 406 HD3 -0.01 0.37 -0.39 -0.04 1.68 1.62 1pa6A1 LYS 406 HE2 -0.02 -0.04 -0.24 -0.04 2.99 2.65 1pa6A1 LYS 406 HE3 -0.02 -0.03 -0.08 -0.04 2.99 2.83 1pa6A1 GLY 407 H -0.00 0.43 0.20 -0.55 8.43 8.51 1pa6A1 GLY 407 HA2 -0.01 -0.03 0.31 -0.51 4.01 3.78 1pa6A1 GLY 407 HA3 -0.01 0.34 0.78 -0.51 4.01 4.61 1pa6A1 ASP 408 H 0.03 0.30 0.31 -0.55 8.40 8.49 1pa6A1 ASP 408 HA 0.03 0.01 0.49 -0.75 4.63 4.40 1pa6A1 ASP 408 HB2 0.12 -0.00 0.12 -0.04 2.71 2.91 1pa6A1 ASP 408 HB3 0.06 0.08 0.06 -0.04 2.70 2.86 1pa6A1 ASN 409 H 0.01 0.08 0.19 -0.55 8.53 8.26 1pa6A1 ASN 409 HA -0.02 0.33 0.65 -0.75 4.76 4.97 1pa6A1 ASN 409 HB2 -0.04 0.01 -0.04 -0.04 2.88 2.77 1pa6A1 ASN 409 HB3 -0.09 -0.04 -0.19 -0.04 2.79 2.43 1pa6A1 ASN 409 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.96 1pa6A1 ASN 409 HD22 -0.02 0.08 -0.03 -0.04 7.74 7.74 1pa6A1 ILE 410 H -0.08 0.68 0.32 -0.55 8.25 8.62 1pa6A1 ILE 410 HA -0.08 0.11 0.63 -0.75 4.18 4.08 1pa6A1 ILE 410 HB -0.07 -0.15 -0.02 -0.04 1.89 1.61 1pa6A1 ILE 410 HG12 -0.06 0.12 -0.23 -0.04 1.49 1.27 1pa6A1 ILE 410 HG13 -0.14 -0.03 -0.45 -0.04 1.21 0.55 1pa6A1 ILE 410 HG23 -0.01 0.01 -0.39 -0.04 0.93 0.50 1pa6A1 ILE 410 HD13 -0.40 -0.02 -0.17 -0.04 0.88 0.24 1pa6A1 PHE 411 H 0.11 0.09 0.17 -0.55 8.34 8.16 1pa6A1 PHE 411 HA 0.02 0.28 0.82 -0.75 4.62 4.99 1pa6A1 PHE 411 HB2 0.05 -0.10 0.18 -0.04 3.15 3.24 1pa6A1 PHE 411 HB3 0.04 0.12 0.05 -0.04 3.06 3.23 1pa6A1 PHE 411 HD2 0.18 0.03 0.02 -0.04 7.28 7.47 1pa6A1 PHE 411 HE2 0.18 0.07 0.01 -0.04 7.38 7.59 1pa6A1 PHE 411 HZ 0.21 0.11 -0.14 -0.04 7.32 7.45 1pa6A1 GLN 412 H -0.01 0.86 0.26 -0.55 8.47 9.03 1pa6A1 GLN 412 HA -0.67 0.07 0.90 -0.75 4.36 3.91 1pa6A1 GLN 412 HB2 -0.32 -0.08 -0.10 -0.04 2.15 1.61 1pa6A1 GLN 412 HB3 -0.27 0.06 0.22 -0.04 2.02 1.99 1pa6A1 GLN 412 HG2 -1.39 0.03 -0.04 -0.04 2.40 0.96 1pa6A1 GLN 412 HG3 -1.14 -0.05 0.02 -0.04 2.39 1.18 1pa6A1 GLN 412 HE21 -0.09 -0.01 -0.04 -0.04 6.97 6.79 1pa6A1 GLN 412 HE22 -0.18 0.02 -0.06 -0.04 7.69 7.42 1pa6A1 VAL 413 H -0.14 0.62 0.14 -0.55 8.24 8.31 1pa6A1 VAL 413 HA -0.41 0.33 1.09 -0.75 4.13 4.39 1pa6A1 VAL 413 HB -0.58 -0.06 0.13 -0.04 2.12 1.58 1pa6A1 VAL 413 HG13 -1.23 0.01 -0.15 -0.04 0.97 -0.44 1pa6A1 VAL 413 HG23 -0.59 -0.01 -0.02 -0.04 0.95 0.28 1pa6A1 GLN 414 H -0.30 0.84 0.29 -0.55 8.47 8.76 1pa6A1 GLN 414 HA -0.18 0.14 0.95 -0.75 4.36 4.52 1pa6A1 GLN 414 HB2 -0.02 -0.01 -0.11 -0.04 2.15 1.97 1pa6A1 GLN 414 HB3 -0.07 -0.05 0.11 -0.04 2.02 1.97 1pa6A1 GLN 414 HG2 -0.05 -0.00 -0.28 -0.04 2.40 2.03 1pa6A1 GLN 414 HG3 -0.09 0.01 -0.11 -0.04 2.39 2.15 1pa6A1 GLN 414 HE21 -0.02 -0.00 -0.07 -0.04 6.97 6.83 1pa6A1 GLN 414 HE22 -0.02 -0.03 -0.11 -0.04 7.69 7.49 1pa6A1 PHE 415 H -0.18 0.76 0.32 -0.55 8.34 8.68 1pa6A1 PHE 415 HA -0.06 0.16 0.87 -0.75 4.62 4.83 1pa6A1 PHE 415 HB2 -0.12 0.02 0.12 -0.04 3.15 3.14 1pa6A1 PHE 415 HB3 -0.05 0.01 -0.11 -0.04 3.06 2.87 1pa6A1 PHE 415 HD2 -0.06 0.03 -0.10 -0.04 7.28 7.10 1pa6A1 PHE 415 HE2 -0.33 -0.01 -0.13 -0.04 7.38 6.87 1pa6A1 PHE 415 HZ 0.00 -0.01 -0.11 -0.04 7.32 7.16 1pa6A1 LEU 416 H 0.11 0.77 0.38 -0.55 8.37 9.08 1pa6A1 LEU 416 HA -0.06 0.26 0.71 -0.75 4.35 4.50 1pa6A1 LEU 416 HB2 0.02 -0.02 0.20 -0.04 1.64 1.80 1pa6A1 LEU 416 HB3 -0.04 -0.01 -0.04 -0.04 1.64 1.51 1pa6A1 LEU 416 HG -0.06 0.02 -0.17 -0.04 1.64 1.40 1pa6A1 LEU 416 HD13 -0.01 0.04 -0.41 -0.04 0.93 0.50 1pa6A1 LEU 416 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 1pa6A1 VAL 417 H -0.16 0.78 0.31 -0.55 8.24 8.61 1pa6A1 VAL 417 HA -0.15 0.19 1.20 -0.75 4.13 4.62 1pa6A1 VAL 417 HB -0.23 0.12 0.09 -0.04 2.12 2.06 1pa6A1 VAL 417 HG13 -0.51 0.02 -0.40 -0.04 0.97 0.04 1pa6A1 VAL 417 HG23 -0.70 0.00 -0.25 -0.04 0.95 -0.03 1pa6A1 LYS 418 H -0.38 0.58 0.42 -0.55 8.42 8.49 1pa6A1 LYS 418 HA -0.08 0.04 0.60 -0.75 4.32 4.13 1pa6A1 LYS 418 HB2 -0.29 0.04 -0.24 -0.04 1.87 1.34 1pa6A1 LYS 418 HB3 -0.96 0.00 -0.05 -0.04 1.79 0.74 1pa6A1 LYS 418 HG2 0.03 -0.07 -0.03 -0.04 1.46 1.34 1pa6A1 LYS 418 HG3 0.05 -0.00 0.11 -0.04 1.46 1.59 1pa6A1 LYS 418 HD2 -0.00 0.03 0.04 -0.04 1.69 1.71 1pa6A1 LYS 418 HD3 0.11 -0.08 -0.01 -0.04 1.68 1.66 1pa6A1 LYS 418 HE2 0.07 -0.06 0.06 -0.04 2.99 3.02 1pa6A1 LYS 418 HE3 0.11 0.05 0.19 -0.04 2.99 3.30 1pa6A1 ASP 419 H -0.02 0.28 0.12 -0.55 8.40 8.24 1pa6A1 ASP 419 HA 0.24 0.20 0.62 -0.75 4.63 4.94 1pa6A1 ASP 419 HB2 0.11 0.17 0.30 -0.04 2.71 3.25 1pa6A1 ASP 419 HB3 0.06 0.14 -0.26 -0.04 2.70 2.60 1pa6A1 ALA 420 H 0.09 0.24 0.15 -0.55 8.40 8.33 1pa6A1 ALA 420 HA 0.09 0.19 0.42 -0.75 4.34 4.29 1pa6A1 ALA 420 HB3 -0.03 0.03 -0.10 -0.04 1.41 1.28 1pa6A1 SER 421 H 0.00 0.06 -0.07 -0.55 8.46 7.90 1pa6A1 SER 421 HA -0.04 0.16 0.44 -0.75 4.49 4.29 1pa6A1 SER 421 HB2 -0.01 0.08 0.09 -0.04 3.95 4.07 1pa6A1 SER 421 HB3 -0.02 0.07 0.11 -0.04 3.93 4.05 1pa6A1 THR 422 H 0.03 0.19 -0.56 -0.55 8.28 7.39 1pa6A1 THR 422 HA 0.04 0.21 0.87 -0.75 4.39 4.76 1pa6A1 THR 422 HB 0.22 0.09 0.08 -0.04 4.32 4.67 1pa6A1 THR 422 HG23 -0.12 -0.03 -0.30 -0.04 1.22 0.73 1pa6A1 GLN 423 H 0.06 0.27 -0.19 -0.55 8.47 8.06 1pa6A1 GLN 423 HA 0.15 0.09 0.43 -0.75 4.36 4.27 1pa6A1 GLN 423 HB2 0.10 0.06 0.26 -0.04 2.15 2.53 1pa6A1 GLN 423 HB3 0.07 -0.09 0.14 -0.04 2.02 2.09 1pa6A1 GLN 423 HG2 0.10 -0.03 0.03 -0.04 2.40 2.46 1pa6A1 GLN 423 HG3 0.11 0.04 -0.10 -0.04 2.39 2.39 1pa6A1 GLN 423 HE21 0.41 -0.00 -0.01 -0.04 6.97 7.32 1pa6A1 GLN 423 HE22 0.18 0.03 0.03 -0.04 7.69 7.88 1pa6A1 LEU 424 H 0.04 0.01 -0.08 -0.55 8.37 7.80 1pa6A1 LEU 424 HA 0.05 0.19 0.59 -0.75 4.35 4.42 1pa6A1 LEU 424 HB2 0.02 -0.04 0.02 -0.04 1.64 1.61 1pa6A1 LEU 424 HB3 0.03 0.02 0.07 -0.04 1.64 1.71 1pa6A1 LEU 424 HG 0.04 -0.08 0.04 -0.04 1.64 1.60 1pa6A1 LEU 424 HD13 0.04 -0.00 0.01 -0.04 0.93 0.94 1pa6A1 LEU 424 HD23 0.05 0.02 -0.04 -0.04 0.89 0.88 1pa6A1 ASN 425 H 0.04 0.02 -0.31 -0.55 8.53 7.73 1pa6A1 ASN 425 HA 0.01 0.08 0.40 -0.75 4.76 4.50 1pa6A1 ASN 425 HB2 0.00 -0.06 0.13 -0.04 2.88 2.92 1pa6A1 ASN 425 HB3 0.01 -0.03 0.08 -0.04 2.79 2.80 1pa6A1 ASN 425 HD21 0.32 -0.04 -0.01 -0.04 7.03 7.27 1pa6A1 ASN 425 HD22 0.05 -0.01 0.03 -0.04 7.74 7.77 1pa6A1 ASN 426 H -0.01 0.08 0.11 -0.55 8.53 8.16 1pa6A1 ASN 426 HA -0.01 0.25 0.68 -0.75 4.76 4.92 1pa6A1 ASN 426 HB2 -0.01 0.00 0.09 -0.04 2.88 2.93 1pa6A1 ASN 426 HB3 -0.02 -0.04 0.12 -0.04 2.79 2.81 1pa6A1 ASN 426 HD21 -0.02 -0.01 0.05 -0.04 7.03 7.02 1pa6A1 ASN 426 HD22 -0.02 -0.03 0.06 -0.04 7.74 7.71 1pa6A1 ASN 427 H -0.03 0.11 -0.50 -0.55 8.53 7.56 1pa6A1 ASN 427 HA -0.19 0.27 1.08 -0.75 4.76 5.16 1pa6A1 ASN 427 HB2 -0.24 -0.05 -0.10 -0.04 2.88 2.45 1pa6A1 ASN 427 HB3 -0.80 0.04 -0.05 -0.04 2.79 1.93 1pa6A1 ASN 427 HD21 0.09 0.01 -0.07 -0.04 7.03 7.02 1pa6A1 ASN 427 HD22 0.19 -0.03 -0.08 -0.04 7.74 7.79 1pa6A1 THR 428 H -0.42 0.33 0.18 -0.55 8.28 7.82 1pa6A1 THR 428 HA -0.14 0.24 0.72 -0.75 4.39 4.46 1pa6A1 THR 428 HB -0.10 0.04 -0.18 -0.04 4.32 4.04 1pa6A1 THR 428 HG23 -0.13 -0.02 -0.09 -0.04 1.22 0.94 1pa6A1 TYR 429 H -0.00 0.79 0.30 -0.55 8.29 8.83 1pa6A1 TYR 429 HA -0.39 0.22 1.11 -0.75 4.56 4.75 1pa6A1 TYR 429 HB2 -0.80 -0.05 -0.07 -0.04 3.06 2.10 1pa6A1 TYR 429 HB3 -1.82 0.07 0.01 -0.04 2.98 1.20 1pa6A1 TYR 429 HD2 -0.70 0.15 -0.03 -0.04 7.15 6.53 1pa6A1 TYR 429 HE2 -0.18 0.07 -0.16 -0.04 6.85 6.54 1pa6A1 ARG 430 H -0.13 0.13 0.18 -0.55 8.46 8.09 1pa6A1 ARG 430 HA -0.05 0.43 0.92 -0.75 4.34 4.89 1pa6A1 ARG 430 HB2 0.11 -0.02 0.14 -0.04 1.90 2.09 1pa6A1 ARG 430 HB3 0.03 -0.01 -0.05 -0.04 1.80 1.73 1pa6A1 ARG 430 HG2 -0.03 0.07 -0.14 -0.04 1.67 1.52 1pa6A1 ARG 430 HG3 -0.05 -0.02 -0.07 -0.04 1.67 1.49 1pa6A1 ARG 430 HD2 -0.03 -0.01 -0.08 -0.04 3.22 3.06 1pa6A1 ARG 430 HD3 -0.02 -0.01 -0.08 -0.04 3.22 3.07 1pa6A1 VAL 431 H -0.02 0.69 0.34 -0.55 8.24 8.71 1pa6A1 VAL 431 HA 0.12 0.15 0.82 -0.75 4.13 4.47 1pa6A1 VAL 431 HB -0.07 -0.04 0.01 -0.04 2.12 1.98 1pa6A1 VAL 431 HG13 0.10 0.00 -0.21 -0.04 0.97 0.81 1pa6A1 VAL 431 HG23 -0.26 -0.01 -0.32 -0.04 0.95 0.32 1pa6A1 LEU 432 H -0.01 0.67 0.32 -0.55 8.37 8.80 1pa6A1 LEU 432 HA -0.17 0.26 1.14 -0.75 4.35 4.82 1pa6A1 LEU 432 HB2 -0.32 -0.01 0.03 -0.04 1.64 1.30 1pa6A1 LEU 432 HB3 -0.77 -0.01 -0.00 -0.04 1.64 0.82 1pa6A1 LEU 432 HG -0.20 -0.01 -0.07 -0.04 1.64 1.32 1pa6A1 LEU 432 HD13 -1.04 0.01 -0.08 -0.04 0.93 -0.23 1pa6A1 LEU 432 HD23 -0.30 0.01 -0.22 -0.04 0.89 0.34 1pa6A1 LEU 433 H -0.05 0.76 0.20 -0.55 8.37 8.74 1pa6A1 LEU 433 HA -0.08 0.12 0.77 -0.75 4.35 4.40 1pa6A1 LEU 433 HB2 -0.39 0.01 -0.03 -0.04 1.64 1.18 1pa6A1 LEU 433 HB3 -0.36 -0.02 0.24 -0.04 1.64 1.45 1pa6A1 LEU 433 HG -0.12 -0.01 -0.05 -0.04 1.64 1.43 1pa6A1 LEU 433 HD13 -0.34 0.06 0.07 -0.04 0.93 0.67 1pa6A1 LEU 433 HD23 -0.47 -0.02 0.01 -0.04 0.89 0.37 1pa6A1 TYR 434 H 0.14 0.26 -0.06 -0.55 8.29 8.07 1pa6A1 TYR 434 HA -0.07 0.33 0.91 -0.75 4.56 4.97 1pa6A1 TYR 434 HB2 -0.09 0.00 0.14 -0.04 3.06 3.07 1pa6A1 TYR 434 HB3 -0.12 -0.05 0.06 -0.04 2.98 2.84 1pa6A1 TYR 434 HD2 -0.15 -0.11 -0.42 -0.04 7.15 6.43 1pa6A1 TYR 434 HE2 -0.18 0.06 -0.24 -0.04 6.85 6.45 1pa6A1 THR 435 H 0.04 0.49 0.22 -0.55 8.28 8.48 1pa6A1 THR 435 HA 0.07 0.34 0.77 -0.75 4.39 4.81 1pa6A1 THR 435 HB 0.14 -0.10 0.03 -0.04 4.32 4.36 1pa6A1 THR 435 HG23 0.17 0.12 -0.26 -0.04 1.22 1.21 1pa6A1 GLN 436 H -0.10 0.16 -0.15 -0.55 8.47 7.84 1pa6A1 GLN 436 HA -0.05 0.08 0.29 -0.75 4.36 3.92 1pa6A1 GLN 436 HB2 -0.51 0.02 -0.01 -0.04 2.15 1.60 1pa6A1 GLN 436 HB3 -0.58 0.00 -0.00 -0.04 2.02 1.40 1pa6A1 GLN 436 HG2 -0.06 0.06 -0.37 -0.04 2.40 1.99 1pa6A1 GLN 436 HG3 -0.42 0.04 -0.13 -0.04 2.39 1.84 1pa6A1 GLN 436 HE21 0.04 0.10 -0.08 -0.04 6.97 6.98 1pa6A1 GLN 436 HE22 0.01 0.01 -0.12 -0.04 7.69 7.56 1pa6A1 ASP 437 H 0.02 0.06 -0.53 -0.55 8.40 7.39 1pa6A1 ASP 437 HA 0.06 0.26 0.95 -0.75 4.63 5.14 1pa6A1 ASP 437 HB2 0.04 -0.03 0.01 -0.04 2.71 2.68 1pa6A1 ASP 437 HB3 0.05 0.03 0.17 -0.04 2.70 2.90 1pa6A1 GLY 438 H 0.05 0.73 -0.09 -0.55 8.43 8.57 1pa6A1 GLY 438 HA2 0.06 -0.00 0.35 -0.51 4.01 3.91 1pa6A1 GLY 438 HA3 0.05 0.19 0.72 -0.51 4.01 4.46 1pa6A1 LEU 439 H 0.05 0.08 -0.23 -0.55 8.37 7.72 1pa6A1 LEU 439 HA 0.06 -0.02 0.61 -0.75 4.35 4.24 1pa6A1 LEU 439 HB2 0.04 0.08 0.12 -0.04 1.64 1.84 1pa6A1 LEU 439 HB3 0.04 0.13 -0.03 -0.04 1.64 1.74 1pa6A1 LEU 439 HG 0.04 -0.02 -0.06 -0.04 1.64 1.57 1pa6A1 LEU 439 HD13 0.04 0.02 -0.06 -0.04 0.93 0.88 1pa6A1 LEU 439 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.80 1pa6A1 GLY 440 H 0.06 -0.03 0.37 -0.55 8.43 8.28 1pa6A1 GLY 440 HA2 0.08 -0.11 0.34 -0.51 4.01 3.81 1pa6A1 GLY 440 HA3 0.02 0.23 0.39 -0.51 4.01 4.14 1pa6A1 ALA 441 H 0.09 0.32 -0.26 -0.55 8.40 8.00 1pa6A1 ALA 441 HA 0.21 0.07 0.34 -0.75 4.34 4.20 1pa6A1 ALA 441 HB3 0.12 0.01 0.06 -0.04 1.41 1.56 1pa6A1 ASN 442 H 0.10 0.06 -0.22 -0.55 8.53 7.91 1pa6A1 ASN 442 HA 0.13 0.19 0.70 -0.75 4.76 5.02 1pa6A1 ASN 442 HB2 0.06 0.01 0.04 -0.04 2.88 2.95 1pa6A1 ASN 442 HB3 0.06 0.04 0.12 -0.04 2.79 2.96 1pa6A1 ASN 442 HD21 0.06 0.04 -0.02 -0.04 7.03 7.07 1pa6A1 ASN 442 HD22 0.06 0.00 -0.00 -0.04 7.74 7.75 1pa6A1 PHE 443 H 0.08 0.46 -0.43 -0.55 8.34 7.89 1pa6A1 PHE 443 HA -0.13 0.28 0.59 -0.75 4.62 4.60 1pa6A1 PHE 443 HB2 -0.21 -0.01 0.13 -0.04 3.15 3.01 1pa6A1 PHE 443 HB3 -0.59 0.01 0.11 -0.04 3.06 2.54 1pa6A1 PHE 443 HD2 -1.04 0.05 -0.16 -0.04 7.28 6.09 1pa6A1 PHE 443 HE2 -0.15 0.01 -0.17 -0.04 7.38 7.02 1pa6A1 PHE 443 HZ -0.16 0.01 -0.16 -0.04 7.32 6.98 1pa6A1 PHE 444 H -0.05 0.16 -0.08 -0.55 8.34 7.82 1pa6A1 PHE 444 HA -0.08 0.18 0.66 -0.75 4.62 4.63 1pa6A1 PHE 444 HB2 -0.02 0.04 0.04 -0.04 3.15 3.17 1pa6A1 PHE 444 HB3 0.11 0.04 0.07 -0.04 3.06 3.24 1pa6A1 PHE 444 HD2 -0.48 0.04 0.01 -0.04 7.28 6.80 1pa6A1 PHE 444 HE2 -0.03 0.02 -0.05 -0.04 7.38 7.28 1pa6A1 PHE 444 HZ -0.26 0.01 -0.07 -0.04 7.32 6.96 1pa6A1 ASN 445 H 0.04 0.22 -0.62 -0.55 8.53 7.62 1pa6A1 ASN 445 HA 0.06 0.02 0.22 -0.75 4.76 4.30 1pa6A1 ASN 445 HB2 0.06 0.24 0.00 -0.04 2.88 3.15 1pa6A1 ASN 445 HB3 0.04 -0.06 0.18 -0.04 2.79 2.92 1pa6A1 ASN 445 HD21 -0.07 0.63 0.05 -0.04 7.03 7.59 1pa6A1 ASN 445 HD22 -0.01 -0.05 -0.20 -0.04 7.74 7.44 1pa6A1 VAL 446 H 0.24 0.04 -0.55 -0.55 8.24 7.42 1pa6A1 VAL 446 HA 0.15 0.14 0.76 -0.75 4.13 4.43 1pa6A1 VAL 446 HB 0.35 -0.09 -0.06 -0.04 2.12 2.27 1pa6A1 VAL 446 HG13 0.17 0.04 -0.18 -0.04 0.97 0.95 1pa6A1 VAL 446 HG23 0.15 0.12 -0.24 -0.04 0.95 0.94 1pa6A1 LYS 447 H 0.14 0.13 0.01 -0.55 8.42 8.14 1pa6A1 LYS 447 HA 0.23 0.04 0.42 -0.75 4.32 4.25 1pa6A1 LYS 447 HB2 0.08 -0.02 0.07 -0.04 1.87 1.96 1pa6A1 LYS 447 HB3 0.08 0.07 0.01 -0.04 1.79 1.92 1pa6A1 LYS 447 HG2 0.10 -0.03 -0.01 -0.04 1.46 1.48 1pa6A1 LYS 447 HG3 0.07 0.01 0.01 -0.04 1.46 1.51 1pa6A1 LYS 447 HD2 0.09 0.02 0.01 -0.04 1.69 1.76 1pa6A1 LYS 447 HD3 0.13 -0.00 -0.05 -0.04 1.68 1.72 1pa6A1 LYS 447 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 1pa6A1 LYS 447 HE3 0.07 -0.01 -0.04 -0.04 2.99 2.97 1pa6A1 ALA 448 H 0.16 0.07 0.15 -0.55 8.40 8.23 1pa6A1 ALA 448 HA -0.46 0.05 0.27 -0.75 4.34 3.45 1pa6A1 ALA 448 HB3 -0.32 -0.00 -0.11 -0.04 1.41 0.94 1pa6A1 ASP 449 H -0.21 0.30 0.15 -0.55 8.40 8.09 1pa6A1 ASP 449 HA -0.05 0.06 0.40 -0.75 4.63 4.29 1pa6A1 ASP 449 HB2 -0.00 0.28 -0.33 -0.04 2.71 2.61 1pa6A1 ASP 449 HB3 -0.02 -0.05 -0.17 -0.04 2.70 2.41 1pa6A1 ASN 450 H -0.02 0.18 0.10 -0.55 8.53 8.25 1pa6A1 ASN 450 HA 0.00 0.14 0.51 -0.75 4.76 4.66 1pa6A1 ASN 450 HB2 0.02 0.08 0.14 -0.04 2.88 3.07 1pa6A1 ASN 450 HB3 0.01 -0.01 0.23 -0.04 2.79 2.99 1pa6A1 ASN 450 HD21 0.05 0.21 0.01 -0.04 7.03 7.26 1pa6A1 ASN 450 HD22 0.03 -0.05 0.04 -0.04 7.74 7.73 1pa6A1 LEU 451 H -0.10 0.36 0.36 -0.55 8.37 8.44 1pa6A1 LEU 451 HA -0.09 0.06 0.36 -0.75 4.35 3.93 1pa6A1 LEU 451 HB2 -0.28 0.16 0.20 -0.04 1.64 1.67 1pa6A1 LEU 451 HB3 -0.20 -0.04 0.10 -0.04 1.64 1.46 1pa6A1 LEU 451 HG -0.10 0.17 0.21 -0.04 1.64 1.88 1pa6A1 LEU 451 HD13 -0.05 -0.02 0.01 -0.04 0.93 0.82 1pa6A1 LEU 451 HD23 -0.05 -0.03 -0.20 -0.04 0.89 0.57 1pa6A1 HIS 452 H -0.03 0.02 -0.47 -0.55 8.41 7.39 1pa6A1 HIS 452 HA -0.03 0.13 0.48 -0.75 4.63 4.45 1pa6A1 HIS 452 HB2 -0.02 0.01 -0.09 -0.04 3.26 3.12 1pa6A1 HIS 452 HB3 -0.02 0.07 0.04 -0.04 3.20 3.24 1pa6A1 HIS 452 HD2 -0.02 -0.05 -0.13 -0.04 6.97 6.72 1pa6A1 HIS 452 HE1 -0.02 -0.01 -0.11 -0.04 7.75 7.57 1pa6A1 LYS 453 H 0.02 0.26 -0.26 -0.55 8.42 7.88 1pa6A1 LYS 453 HA 0.02 0.25 0.93 -0.75 4.32 4.77 1pa6A1 LYS 453 HB2 0.02 -0.01 0.06 -0.04 1.87 1.90 1pa6A1 LYS 453 HB3 0.01 0.00 0.04 -0.04 1.79 1.80 1pa6A1 LYS 453 HG2 0.03 0.10 -0.10 -0.04 1.46 1.44 1pa6A1 LYS 453 HG3 0.06 -0.11 -0.27 -0.04 1.46 1.09 1pa6A1 LYS 453 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1pa6A1 LYS 453 HD3 0.02 -0.05 0.01 -0.04 1.68 1.61 1pa6A1 LYS 453 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1pa6A1 LYS 453 HE3 0.01 0.05 -0.01 -0.04 2.99 2.99 1pa6A1 ASN 454 H -0.01 0.47 0.09 -0.55 8.53 8.53 1pa6A1 ASN 454 HA -0.01 0.15 0.78 -0.75 4.76 4.93 1pa6A1 ASN 454 HB2 -0.00 0.04 0.04 -0.04 2.88 2.92 1pa6A1 ASN 454 HB3 -0.02 0.02 0.06 -0.04 2.79 2.82 1pa6A1 ASN 454 HD21 0.01 0.06 -0.03 -0.04 7.03 7.03 1pa6A1 ASN 454 HD22 0.01 0.05 -0.03 -0.04 7.74 7.73 1pa6A1 ALA 455 H -0.01 0.37 0.10 -0.55 8.40 8.31 1pa6A1 ALA 455 HA -0.03 0.11 0.31 -0.75 4.34 3.97 1pa6A1 ALA 455 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1pa6A1 ASP 456 H -0.01 0.10 -0.11 -0.55 8.40 7.84 1pa6A1 ASP 456 HA -0.01 0.09 0.38 -0.75 4.63 4.35 1pa6A1 ASP 456 HB2 0.01 -0.04 0.05 -0.04 2.71 2.69 1pa6A1 ASP 456 HB3 0.01 0.08 0.01 -0.04 2.70 2.76 1pa6A1 ALA 457 H -0.00 0.05 -0.32 -0.55 8.40 7.59 1pa6A1 ALA 457 HA 0.03 0.08 0.31 -0.75 4.34 4.00 1pa6A1 ALA 457 HB3 0.01 0.03 -0.02 -0.04 1.41 1.39 1pa6A1 ARG 458 H -0.05 0.53 -0.09 -0.55 8.46 8.29 1pa6A1 ARG 458 HA -0.14 -0.02 0.36 -0.75 4.34 3.79 1pa6A1 ARG 458 HB2 -0.11 0.13 0.12 -0.04 1.90 2.00 1pa6A1 ARG 458 HB3 -0.08 0.06 0.12 -0.04 1.80 1.86 1pa6A1 ARG 458 HG2 -0.14 -0.02 -0.17 -0.04 1.67 1.29 1pa6A1 ARG 458 HG3 -0.20 -0.10 -0.03 -0.04 1.67 1.29 1pa6A1 ARG 458 HD2 -0.12 -0.10 -0.04 -0.04 3.22 2.92 1pa6A1 ARG 458 HD3 -0.13 0.27 0.01 -0.04 3.22 3.33 1pa6A1 LYS 459 H -0.05 0.69 -0.09 -0.55 8.42 8.41 1pa6A1 LYS 459 HA -0.07 -0.01 0.43 -0.75 4.32 3.92 1pa6A1 LYS 459 HB2 -0.03 -0.00 0.10 -0.04 1.87 1.89 1pa6A1 LYS 459 HB3 -0.02 0.09 0.13 -0.04 1.79 1.95 1pa6A1 LYS 459 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.38 1pa6A1 LYS 459 HG3 -0.02 0.02 -0.16 -0.04 1.46 1.26 1pa6A1 LYS 459 HD2 -0.04 -0.05 0.14 -0.04 1.69 1.69 1pa6A1 LYS 459 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 1pa6A1 LYS 459 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1pa6A1 LYS 459 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 1pa6A1 LYS 460 H -0.02 0.49 -0.11 -0.55 8.42 8.22 1pa6A1 LYS 460 HA 0.01 0.03 0.41 -0.75 4.32 4.01 1pa6A1 LYS 460 HB2 0.03 0.08 0.12 -0.04 1.87 2.06 1pa6A1 LYS 460 HB3 0.06 0.02 0.00 -0.04 1.79 1.83 1pa6A1 LYS 460 HG2 0.03 -0.02 0.03 -0.04 1.46 1.45 1pa6A1 LYS 460 HG3 0.02 0.13 0.09 -0.04 1.46 1.66 1pa6A1 LYS 460 HD2 0.05 -0.04 -0.05 -0.04 1.69 1.61 1pa6A1 LYS 460 HD3 0.05 0.06 -0.02 -0.04 1.68 1.74 1pa6A1 LYS 460 HE2 0.03 0.01 -0.01 -0.04 2.99 2.97 1pa6A1 LYS 460 HE3 0.02 -0.06 -0.04 -0.04 2.99 2.87 1pa6A1 LEU 461 H -0.07 0.49 -0.16 -0.55 8.37 8.08 1pa6A1 LEU 461 HA -0.09 0.04 0.51 -0.75 4.35 4.06 1pa6A1 LEU 461 HB2 -0.28 0.07 0.13 -0.04 1.64 1.51 1pa6A1 LEU 461 HB3 -0.52 -0.05 0.02 -0.04 1.64 1.05 1pa6A1 LEU 461 HG 0.00 0.14 0.02 -0.04 1.64 1.77 1pa6A1 LEU 461 HD13 0.13 -0.03 -0.10 -0.04 0.93 0.89 1pa6A1 LEU 461 HD23 -0.25 -0.00 -0.03 -0.04 0.89 0.57 1pa6A1 GLU 462 H -0.19 0.68 -0.03 -0.55 8.60 8.52 1pa6A1 GLU 462 HA -0.28 -0.02 0.44 -0.75 4.29 3.67 1pa6A1 GLU 462 HB2 -0.10 0.12 0.18 -0.04 2.09 2.25 1pa6A1 GLU 462 HB3 -0.11 -0.05 0.07 -0.04 1.99 1.85 1pa6A1 GLU 462 HG2 -0.26 -0.14 0.06 -0.04 2.34 1.97 1pa6A1 GLU 462 HG3 -0.21 0.43 0.11 -0.04 2.34 2.63 1pa6A1 ASP 463 H -0.04 0.55 -0.17 -0.55 8.40 8.19 1pa6A1 ASP 463 HA 0.00 0.01 0.39 -0.75 4.63 4.28 1pa6A1 ASP 463 HB2 0.02 0.12 0.12 -0.04 2.71 2.92 1pa6A1 ASP 463 HB3 0.02 -0.01 0.03 -0.04 2.70 2.69 1pa6A1 SER 464 H 0.05 0.44 -0.20 -0.55 8.46 8.20 1pa6A1 SER 464 HA 0.13 0.01 0.42 -0.75 4.49 4.30 1pa6A1 SER 464 HB2 0.25 0.10 0.18 -0.04 3.95 4.44 1pa6A1 SER 464 HB3 0.41 -0.09 0.03 -0.04 3.93 4.24 1pa6A1 ALA 465 H 0.10 0.55 -0.24 -0.55 8.40 8.27 1pa6A1 ALA 465 HA 0.41 -0.04 0.37 -0.75 4.34 4.32 1pa6A1 ALA 465 HB3 0.07 0.06 0.14 -0.04 1.41 1.63 1pa6A1 GLU 466 H 0.05 0.44 -0.06 -0.55 8.60 8.49 1pa6A1 GLU 466 HA 0.06 -0.01 0.36 -0.75 4.29 3.94 1pa6A1 GLU 466 HB2 0.02 0.11 0.13 -0.04 2.09 2.31 1pa6A1 GLU 466 HB3 0.02 -0.01 0.04 -0.04 1.99 2.00 1pa6A1 GLU 466 HG2 0.02 -0.06 0.05 -0.04 2.34 2.31 1pa6A1 GLU 466 HG3 0.01 0.16 0.11 -0.04 2.34 2.58 1pa6A1 LEU 467 H 0.06 0.42 -0.24 -0.55 8.37 8.05 1pa6A1 LEU 467 HA -0.01 0.05 0.45 -0.75 4.35 4.09 1pa6A1 LEU 467 HB2 0.05 0.09 0.20 -0.04 1.64 1.94 1pa6A1 LEU 467 HB3 0.00 -0.05 -0.04 -0.04 1.64 1.52 1pa6A1 LEU 467 HG -0.09 -0.01 0.04 -0.04 1.64 1.55 1pa6A1 LEU 467 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1pa6A1 LEU 467 HD23 -0.01 -0.03 -0.00 -0.04 0.89 0.81 1pa6A1 LEU 468 H 0.11 0.63 -0.03 -0.55 8.37 8.53 1pa6A1 LEU 468 HA -0.01 -0.03 0.41 -0.75 4.35 3.97 1pa6A1 LEU 468 HB2 0.19 0.10 0.12 -0.04 1.64 2.01 1pa6A1 LEU 468 HB3 0.01 -0.11 -0.05 -0.04 1.64 1.45 1pa6A1 LEU 468 HG 0.17 0.13 0.04 -0.04 1.64 1.93 1pa6A1 LEU 468 HD13 0.45 -0.04 -0.15 -0.04 0.93 1.15 1pa6A1 LEU 468 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74 1pa6A1 THR 469 H 0.09 0.44 -0.16 -0.55 8.28 8.09 1pa6A1 THR 469 HA 0.07 0.29 0.54 -0.75 4.39 4.53 1pa6A1 THR 469 HB 0.08 -0.02 0.09 -0.04 4.32 4.43 1pa6A1 THR 469 HG23 0.15 -0.04 -0.16 -0.04 1.22 1.12 1pa6A1 LYS 470 H 0.00 0.24 -0.49 -0.55 8.42 7.62 1pa6A1 LYS 470 HA 0.03 -0.04 0.55 -0.75 4.32 4.10 1pa6A1 LYS 470 HB2 -0.00 0.15 0.18 -0.04 1.87 2.15 1pa6A1 LYS 470 HB3 -0.05 0.10 0.13 -0.04 1.79 1.93 1pa6A1 LYS 470 HG2 -0.02 0.14 -0.05 -0.04 1.46 1.49 1pa6A1 LYS 470 HG3 0.02 -0.08 0.13 -0.04 1.46 1.50 1pa6A1 LYS 470 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 1pa6A1 LYS 470 HD3 -0.05 -0.05 -0.01 -0.04 1.68 1.53 1pa6A1 LYS 470 HE2 -0.01 -0.12 -0.08 -0.04 2.99 2.73 1pa6A1 LYS 470 HE3 0.01 0.04 -0.05 -0.04 2.99 2.95 1pa6A1 PHE 471 H 0.13 0.08 0.22 -0.55 8.34 8.21 1pa6A1 PHE 471 HA -0.15 0.05 0.50 -0.75 4.62 4.27 1pa6A1 PHE 471 HB2 -0.07 0.02 0.15 -0.04 3.15 3.21 1pa6A1 PHE 471 HB3 -0.06 -0.01 0.17 -0.04 3.06 3.11 1pa6A1 PHE 471 HD2 -0.11 -0.02 -0.04 -0.04 7.28 7.08 1pa6A1 PHE 471 HE2 -0.07 -0.01 -0.07 -0.04 7.38 7.18 1pa6A1 PHE 471 HZ -0.03 -0.04 -0.06 -0.04 7.32 7.15 1pa6A1 ASN 472 H -1.05 0.09 0.17 -0.55 8.53 7.19 1pa6A1 ASN 472 HA -0.69 -0.08 0.27 -0.75 4.76 3.52 1pa6A1 ASN 472 HB2 -0.83 0.13 -0.35 -0.04 2.88 1.79 1pa6A1 ASN 472 HB3 -0.35 0.09 0.14 -0.04 2.79 2.63 1pa6A1 ASN 472 HD21 -0.08 -0.07 -0.31 -0.04 7.03 6.53 1pa6A1 ASN 472 HD22 -0.11 0.80 0.03 -0.04 7.74 8.42 1pa6A1 SER 473 H -0.45 0.41 -0.22 -0.55 8.46 7.66 1pa6A1 SER 473 HA -0.20 0.11 0.91 -0.75 4.49 4.56 1pa6A1 SER 473 HB2 -0.18 0.25 0.19 -0.04 3.95 4.17 1pa6A1 SER 473 HB3 -0.14 -0.13 0.11 -0.04 3.93 3.73 1pa6A1 TYR 474 H 0.01 0.52 0.32 -0.55 8.29 8.60 1pa6A1 TYR 474 HA -0.01 0.23 0.97 -0.75 4.56 4.99 1pa6A1 TYR 474 HB2 -0.05 -0.09 -0.13 -0.04 3.06 2.75 1pa6A1 TYR 474 HB3 -0.02 -0.03 -0.00 -0.04 2.98 2.88 1pa6A1 TYR 474 HD2 -0.00 -0.03 -0.33 -0.04 7.15 6.74 1pa6A1 TYR 474 HE2 -0.12 -0.00 -0.11 -0.04 6.85 6.57 1pa6A1 VAL 475 H -0.18 0.82 0.42 -0.55 8.24 8.75 1pa6A1 VAL 475 HA -0.13 0.08 0.97 -0.75 4.13 4.29 1pa6A1 VAL 475 HB -1.10 0.01 0.02 -0.04 2.12 1.01 1pa6A1 VAL 475 HG13 -0.23 -0.01 -0.38 -0.04 0.97 0.31 1pa6A1 VAL 475 HG23 -0.15 0.01 -0.20 -0.04 0.95 0.56 1pa6A1 ASP 476 H -0.08 0.20 0.09 -0.55 8.40 8.06 1pa6A1 ASP 476 HA -0.09 0.14 0.81 -0.75 4.63 4.74 1pa6A1 ASP 476 HB2 -0.02 -0.03 0.04 -0.04 2.71 2.65 1pa6A1 ASP 476 HB3 -0.02 0.11 0.10 -0.04 2.70 2.85 1pa6A1 ALA 477 H -0.06 0.66 0.25 -0.55 8.40 8.71 1pa6A1 ALA 477 HA 0.03 0.14 0.70 -0.75 4.34 4.46 1pa6A1 ALA 477 HB3 0.06 0.01 -0.21 -0.04 1.41 1.23 1pa6A1 VAL 478 H 0.03 0.23 0.16 -0.55 8.24 8.11 1pa6A1 VAL 478 HA -0.03 0.30 1.25 -0.75 4.13 4.89 1pa6A1 VAL 478 HB -0.10 0.14 0.20 -0.04 2.12 2.32 1pa6A1 VAL 478 HG13 -0.38 0.01 -0.10 -0.04 0.97 0.45 1pa6A1 VAL 478 HG23 -0.23 -0.03 -0.09 -0.04 0.95 0.56 1pa6A1 VAL 479 H 0.05 0.80 0.34 -0.55 8.24 8.88 1pa6A1 VAL 479 HA 0.08 0.28 1.03 -0.75 4.13 4.77 1pa6A1 VAL 479 HB 0.19 -0.04 -0.17 -0.04 2.12 2.06 1pa6A1 VAL 479 HG13 0.10 -0.02 -0.44 -0.04 0.97 0.57 1pa6A1 VAL 479 HG23 -0.04 -0.00 -0.21 -0.04 0.95 0.66 1pa6A1 GLU 480 H 0.12 0.57 0.31 -0.55 8.60 9.05 1pa6A1 GLU 480 HA 0.15 0.32 1.13 -0.75 4.29 5.14 1pa6A1 GLU 480 HB2 0.06 -0.06 -0.03 -0.04 2.09 2.02 1pa6A1 GLU 480 HB3 0.06 -0.06 0.10 -0.04 1.99 2.04 1pa6A1 GLU 480 HG2 0.04 0.10 -0.25 -0.04 2.34 2.20 1pa6A1 GLU 480 HG3 0.04 0.04 -0.05 -0.04 2.34 2.33 1pa6A1 ARG 481 H 0.21 0.83 0.34 -0.55 8.46 9.29 1pa6A1 ARG 481 HA -0.21 0.24 0.75 -0.75 4.34 4.38 1pa6A1 ARG 481 HB2 0.06 -0.01 0.04 -0.04 1.90 1.94 1pa6A1 ARG 481 HB3 0.12 0.04 0.26 -0.04 1.80 2.18 1pa6A1 ARG 481 HG2 -0.16 -0.15 -0.30 -0.04 1.67 1.02 1pa6A1 ARG 481 HG3 -0.53 0.00 -0.15 -0.04 1.67 0.96 1pa6A1 ARG 481 HD2 -0.14 0.04 -0.04 -0.04 3.22 3.04 1pa6A1 ARG 481 HD3 0.01 0.12 0.03 -0.04 3.22 3.34 1pa6A1 ARG 482 H -0.12 0.80 0.28 -0.55 8.46 8.87 1pa6A1 ARG 482 HA -0.03 0.09 0.84 -0.75 4.34 4.49 1pa6A1 ARG 482 HB2 0.00 0.06 -0.28 -0.04 1.90 1.65 1pa6A1 ARG 482 HB3 -0.00 -0.02 0.05 -0.04 1.80 1.78 1pa6A1 ARG 482 HG2 0.02 -0.00 -0.17 -0.04 1.67 1.47 1pa6A1 ARG 482 HG3 0.01 0.00 0.01 -0.04 1.67 1.66 1pa6A1 ARG 482 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.11 1pa6A1 ARG 482 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 1pa6A1 ASN 483 H -0.05 0.19 0.10 -0.55 8.53 8.23 1pa6A1 ASN 483 HA -0.06 0.04 0.34 -0.75 4.76 4.33 1pa6A1 ASN 483 HB2 0.02 -0.02 -0.00 -0.04 2.88 2.84 1pa6A1 ASN 483 HB3 0.08 0.11 0.03 -0.04 2.79 2.97 1pa6A1 ASN 483 HD21 0.07 -0.00 0.03 -0.04 7.03 7.08 1pa6A1 ASN 483 HD22 0.11 0.00 0.04 -0.04 7.74 7.85 1pa6A1 GLY 484 H -0.21 0.09 -0.14 -0.55 8.43 7.63 1pa6A1 GLY 484 HA2 -0.38 0.02 0.26 -0.51 4.01 3.41 1pa6A1 GLY 484 HA3 -0.49 0.09 0.38 -0.51 4.01 3.48 1pa6A1 PHE 485 H -0.16 0.35 -0.60 -0.55 8.34 7.38 1pa6A1 PHE 485 HA -0.22 0.21 0.90 -0.75 4.62 4.77 1pa6A1 PHE 485 HB2 -0.18 0.10 0.01 -0.04 3.15 3.04 1pa6A1 PHE 485 HB3 -0.16 -0.08 0.03 -0.04 3.06 2.80 1pa6A1 PHE 485 HD2 -0.08 0.05 0.01 -0.04 7.28 7.21 1pa6A1 PHE 485 HE2 -0.05 -0.03 -0.01 -0.04 7.38 7.25 1pa6A1 PHE 485 HZ -0.04 -0.04 -0.02 -0.04 7.32 7.17 1pa6A1 TYR 486 H 0.17 0.22 0.13 -0.55 8.29 8.25 1pa6A1 TYR 486 HA -0.01 0.27 0.83 -0.75 4.56 4.89 1pa6A1 TYR 486 HB2 0.01 0.01 0.11 -0.04 3.06 3.14 1pa6A1 TYR 486 HB3 -0.02 -0.01 -0.14 -0.04 2.98 2.77 1pa6A1 TYR 486 HD2 -0.24 0.01 -0.22 -0.04 7.15 6.66 1pa6A1 TYR 486 HE2 -0.78 0.10 -0.15 -0.04 6.85 5.97 1pa6A1 LEU 487 H 0.09 0.65 0.29 -0.55 8.37 8.85 1pa6A1 LEU 487 HA -0.02 0.30 1.02 -0.75 4.35 4.91 1pa6A1 LEU 487 HB2 0.02 0.03 0.13 -0.04 1.64 1.78 1pa6A1 LEU 487 HB3 0.01 0.06 -0.01 -0.04 1.64 1.66 1pa6A1 LEU 487 HG -0.14 -0.08 -0.07 -0.04 1.64 1.31 1pa6A1 LEU 487 HD13 -0.06 -0.02 -0.28 -0.04 0.93 0.53 1pa6A1 LEU 487 HD23 -0.00 0.04 0.01 -0.04 0.89 0.89 1pa6A1 ILE 488 H -0.02 0.64 0.38 -0.55 8.25 8.70 1pa6A1 ILE 488 HA 0.05 0.19 0.64 -0.75 4.18 4.30 1pa6A1 ILE 488 HB -0.16 -0.04 0.12 -0.04 1.89 1.76 1pa6A1 ILE 488 HG12 0.09 -0.00 -0.15 -0.04 1.49 1.38 1pa6A1 ILE 488 HG13 0.05 0.04 -0.15 -0.04 1.21 1.11 1pa6A1 ILE 488 HG23 -0.04 -0.03 -0.18 -0.04 0.93 0.64 1pa6A1 ILE 488 HD13 -0.10 -0.01 -0.18 -0.04 0.88 0.55 1pa6A1 LYS 489 H 0.05 0.89 0.39 -0.55 8.42 9.19 1pa6A1 LYS 489 HA 0.06 -0.10 0.76 -0.75 4.32 4.29 1pa6A1 LYS 489 HB2 0.07 -0.10 0.11 -0.04 1.87 1.91 1pa6A1 LYS 489 HB3 0.05 0.09 -0.26 -0.04 1.79 1.63 1pa6A1 LYS 489 HG2 0.04 0.08 -0.20 -0.04 1.46 1.34 1pa6A1 LYS 489 HG3 0.06 -0.01 -0.29 -0.04 1.46 1.18 1pa6A1 LYS 489 HD2 0.07 -0.03 -0.09 -0.04 1.69 1.60 1pa6A1 LYS 489 HD3 0.05 0.02 -0.12 -0.04 1.68 1.59 1pa6A1 LYS 489 HE2 0.01 0.05 -0.25 -0.04 2.99 2.77 1pa6A1 LYS 489 HE3 0.06 -0.02 -0.13 -0.04 2.99 2.86 1pa6A1 ASP 490 H 0.09 0.04 0.21 -0.55 8.40 8.19 1pa6A1 ASP 490 HA 0.09 0.02 0.37 -0.75 4.63 4.36 1pa6A1 ASP 490 HB2 0.21 0.20 0.12 -0.04 2.71 3.20 1pa6A1 ASP 490 HB3 0.19 -0.09 0.25 -0.04 2.70 3.01 1pa6A1 THR 491 H 0.12 0.08 -0.15 -0.55 8.28 7.78 1pa6A1 THR 491 HA 0.08 0.26 0.93 -0.75 4.39 4.90 1pa6A1 THR 491 HB 0.26 -0.08 -0.06 -0.04 4.32 4.40 1pa6A1 THR 491 HG23 0.19 0.03 -0.17 -0.04 1.22 1.23 1pa6A1 LYS 492 H -0.03 0.62 0.28 -0.55 8.42 8.74 1pa6A1 LYS 492 HA -0.30 0.19 1.08 -0.75 4.32 4.54 1pa6A1 LYS 492 HB2 -0.06 -0.02 0.02 -0.04 1.87 1.78 1pa6A1 LYS 492 HB3 -0.10 0.15 0.08 -0.04 1.79 1.87 1pa6A1 LYS 492 HG2 -0.02 0.19 -0.20 -0.04 1.46 1.39 1pa6A1 LYS 492 HG3 0.01 -0.25 -0.70 -0.04 1.46 0.48 1pa6A1 LYS 492 HD2 0.02 -0.11 -0.11 -0.04 1.69 1.45 1pa6A1 LYS 492 HD3 -0.00 -0.00 -0.10 -0.04 1.68 1.54 1pa6A1 LYS 492 HE2 -0.02 0.10 -0.02 -0.04 2.99 3.01 1pa6A1 LYS 492 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1pa6A1 LEU 493 H -0.52 0.55 0.32 -0.55 8.37 8.17 1pa6A1 LEU 493 HA -0.23 0.23 0.75 -0.75 4.35 4.34 1pa6A1 LEU 493 HB2 -0.20 0.04 0.19 -0.04 1.64 1.63 1pa6A1 LEU 493 HB3 -0.07 -0.20 0.09 -0.04 1.64 1.42 1pa6A1 LEU 493 HG -0.95 0.03 0.06 -0.04 1.64 0.74 1pa6A1 LEU 493 HD13 0.13 -0.02 0.05 -0.04 0.93 1.05 1pa6A1 LEU 493 HD23 -0.08 -0.00 -0.00 -0.04 0.89 0.76 1pa6A1 ILE 494 H -0.01 0.56 0.24 -0.55 8.25 8.48 1pa6A1 ILE 494 HA -0.11 0.21 0.87 -0.75 4.18 4.39 1pa6A1 ILE 494 HB -0.23 -0.03 0.13 -0.04 1.89 1.72 1pa6A1 ILE 494 HG12 -0.02 0.03 -0.29 -0.04 1.49 1.17 1pa6A1 ILE 494 HG13 -0.53 0.00 -0.23 -0.04 1.21 0.41 1pa6A1 ILE 494 HG23 -0.06 0.01 -0.13 -0.04 0.93 0.71 1pa6A1 ILE 494 HD13 -0.11 0.02 -0.11 -0.04 0.88 0.64 1pa6A1 TYR 495 H 0.08 0.06 -0.18 -0.55 8.29 7.70 1pa6A1 TYR 495 HA -0.02 0.20 0.50 -0.75 4.56 4.49 1pa6A1 TYR 495 HB2 -0.04 0.02 0.03 -0.04 3.06 3.03 1pa6A1 TYR 495 HB3 -0.02 0.03 0.03 -0.04 2.98 2.98 1pa6A1 TYR 495 HD2 -0.06 -0.02 -0.09 -0.04 7.15 6.94 1pa6A1 TYR 495 HE2 -0.13 0.12 -0.09 -0.04 6.85 6.71