============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. PHE 2 1.000 29.732 44.918 51.380 -99.200 -91.000 TRP 18 1.040 34.153 44.565 35.814 -99.200 -91.000 TRP6 18 1.020 31.909 45.233 35.605 -99.200 -91.000 TYR 24 0.840 38.013 35.304 40.082 -99.200 -91.000 HIS 37 0.900 35.514 67.186 37.030 -99.200 -91.000 PHE 41 1.000 37.366 66.320 50.197 -99.200 -91.000 PHE 42 1.000 41.483 70.044 43.982 -99.200 -91.000 TYR 66 0.840 44.780 70.524 17.694 -99.200 -91.000 HIS 69 0.900 50.027 69.523 15.027 -99.200 -91.000 PHE 76 1.000 54.709 70.624 5.573 -99.200 -91.000 TRP 78 1.040 47.750 73.843 4.988 -99.200 -91.000 TRP6 78 1.020 45.479 73.799 4.388 -99.200 -91.000 PHE 80 1.000 46.302 80.763 10.692 -99.200 -91.000 TRP 89 1.040 42.920 78.120 31.089 -99.200 -91.000 TRP6 89 1.020 44.731 76.610 31.263 -99.200 -91.000 TYR 107 0.840 34.877 54.722 36.111 -99.200 -91.000 PHE 111 1.000 31.041 51.289 41.955 -99.200 -91.000 PHE 119 1.000 31.523 55.705 45.438 -99.200 -91.000 PHE 120 1.000 29.059 50.944 51.295 -99.200 -91.000 TRP 123 1.040 37.300 61.756 53.468 -99.200 -91.000 TRP6 123 1.020 39.460 62.294 52.684 -99.200 -91.000 TRP 160 1.040 46.104 64.039 47.509 -99.200 -91.000 TRP6 160 1.020 45.747 66.327 47.928 -99.200 -91.000 HIS 162 0.900 56.664 65.956 49.820 -99.200 -91.000 HIS 171 0.900 51.455 83.124 50.160 -99.200 -91.000 PHE 179 1.000 45.237 68.279 35.758 -99.200 -91.000 TYR 180 0.840 39.446 70.858 38.641 -99.200 -91.000 PHE 195 1.000 54.486 62.001 35.019 -99.200 -91.000 PHE 200 1.000 49.510 70.619 34.509 -99.200 -91.000 PHE 204 1.000 50.370 76.099 34.002 -99.200 -91.000 TYR 207 0.840 45.664 76.108 25.664 -99.200 -91.000 TYR 218 0.840 65.639 68.666 39.078 -99.200 -91.000 PHE 227 1.000 62.023 59.932 31.943 -99.200 -91.000 HIS 229 0.900 73.333 62.602 31.257 -99.200 -91.000 PHE 267 1.000 64.152 80.860 42.160 -99.200 -91.000 PHE 275 1.000 58.506 82.971 38.769 -99.200 -91.000 TYR 310 0.840 52.790 35.556 44.375 -99.200 -91.000 TYR 319 0.840 44.986 40.102 49.960 -99.200 -91.000 PHE 346 1.000 38.163 37.743 46.286 -99.200 -91.000 HIS 355 0.900 55.521 45.724 39.872 -99.200 -91.000 PHE 363 1.000 51.446 61.351 26.587 -99.200 -91.000 TYR 382 0.840 72.815 43.264 31.459 -99.200 -91.000 TYR 388 0.840 73.498 48.924 18.471 -99.200 -91.000 PHE 392 1.000 65.806 61.019 12.189 -99.200 -91.000 HIS 397 0.900 59.076 68.888 12.716 -99.200 -91.000 TYR 404 0.840 62.289 74.181 17.868 -99.200 -91.000 PHE 407 1.000 62.465 59.774 16.229 -99.200 -91.000 HIS 415 0.900 78.818 44.231 21.398 -99.200 -91.000 HIS 424 0.900 66.192 54.564 27.117 -99.200 -91.000 PHE 450 1.000 64.243 46.364 18.413 -99.200 -91.000 TYR 451 0.840 71.105 44.090 12.925 -99.200 -91.000 HIS 457 0.900 61.300 55.524 3.203 -99.200 -91.000 TYR 472 0.840 78.198 55.753 23.533 -99.200 -91.000 TYR 473 0.840 81.471 48.782 21.274 -99.200 -91.000 TYR 474 0.840 78.694 53.342 29.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ndaA1 ILE 4 HA -0.07 0.08 0.25 -0.75 4.18 3.69 1ndaA1 ILE 4 HB -0.04 -0.07 -0.01 -0.04 1.89 1.73 1ndaA1 ILE 4 HG12 -0.02 -0.02 -0.34 -0.04 1.49 1.07 1ndaA1 ILE 4 HG13 0.02 0.04 -0.24 -0.04 1.21 0.98 1ndaA1 ILE 4 HG23 -0.08 -0.01 0.00 -0.04 0.93 0.80 1ndaA1 ILE 4 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.69 1ndaA1 PHE 5 H 0.15 0.52 0.32 -0.55 8.34 8.78 1ndaA1 PHE 5 HA 0.05 0.20 0.90 -0.75 4.62 5.02 1ndaA1 PHE 5 HB2 0.07 -0.02 -0.04 -0.04 3.15 3.12 1ndaA1 PHE 5 HB3 0.08 0.03 0.02 -0.04 3.06 3.14 1ndaA1 PHE 5 HD2 0.06 -0.02 -0.27 -0.04 7.28 7.00 1ndaA1 PHE 5 HE2 0.11 0.01 -0.11 -0.04 7.38 7.35 1ndaA1 PHE 5 HZ 0.29 -0.01 -0.10 -0.04 7.32 7.46 1ndaA1 ASP 6 H 0.22 0.35 0.31 -0.55 8.40 8.73 1ndaA1 ASP 6 HA 0.18 0.07 0.78 -0.75 4.63 4.90 1ndaA1 ASP 6 HB2 0.11 0.10 0.18 -0.04 2.71 3.05 1ndaA1 ASP 6 HB3 0.32 0.03 0.00 -0.04 2.70 3.01 1ndaA1 LEU 7 H 0.21 0.42 0.20 -0.55 8.37 8.66 1ndaA1 LEU 7 HA 0.21 0.28 0.64 -0.75 4.35 4.72 1ndaA1 LEU 7 HB2 0.31 0.07 -0.26 -0.04 1.64 1.72 1ndaA1 LEU 7 HB3 0.08 -0.03 0.00 -0.04 1.64 1.65 1ndaA1 LEU 7 HG 0.14 -0.08 -0.29 -0.04 1.64 1.37 1ndaA1 LEU 7 HD13 0.29 0.01 -0.25 -0.04 0.93 0.95 1ndaA1 LEU 7 HD23 0.13 -0.02 -0.20 -0.04 0.89 0.77 1ndaA1 VAL 8 H 0.11 0.55 0.21 -0.55 8.24 8.56 1ndaA1 VAL 8 HA -0.02 0.25 0.84 -0.75 4.13 4.44 1ndaA1 VAL 8 HB 0.04 -0.01 0.09 -0.04 2.12 2.20 1ndaA1 VAL 8 HG13 -0.03 -0.02 -0.26 -0.04 0.97 0.62 1ndaA1 VAL 8 HG23 0.03 0.01 -0.19 -0.04 0.95 0.75 1ndaA1 VAL 9 H 0.03 0.80 0.20 -0.55 8.24 8.72 1ndaA1 VAL 9 HA 0.07 0.19 0.68 -0.75 4.13 4.31 1ndaA1 VAL 9 HB 0.07 -0.03 0.15 -0.04 2.12 2.27 1ndaA1 VAL 9 HG13 0.07 0.01 -0.15 -0.04 0.97 0.86 1ndaA1 VAL 9 HG23 0.08 0.02 -0.14 -0.04 0.95 0.86 1ndaA1 ILE 10 H 0.04 0.63 0.36 -0.55 8.25 8.73 1ndaA1 ILE 10 HA -0.01 0.06 0.64 -0.75 4.18 4.12 1ndaA1 ILE 10 HB 0.03 -0.17 0.29 -0.04 1.89 1.99 1ndaA1 ILE 10 HG12 0.01 0.00 -0.13 -0.04 1.49 1.33 1ndaA1 ILE 10 HG13 0.03 0.13 -0.02 -0.04 1.21 1.30 1ndaA1 ILE 10 HG23 0.01 0.00 -0.09 -0.04 0.93 0.80 1ndaA1 ILE 10 HD13 0.02 0.02 -0.16 -0.04 0.88 0.72 1ndaA1 GLY 11 H -0.02 0.56 0.28 -0.55 8.43 8.70 1ndaA1 GLY 11 HA2 -0.02 -0.03 0.48 -0.51 4.01 3.92 1ndaA1 GLY 11 HA3 0.01 0.24 0.84 -0.51 4.01 4.59 1ndaA1 ALA 12 H 0.04 0.22 0.06 -0.55 8.40 8.17 1ndaA1 ALA 12 HA 0.07 0.14 0.60 -0.75 4.34 4.40 1ndaA1 ALA 12 HB3 0.10 0.03 0.08 -0.04 1.41 1.57 1ndaA1 GLY 13 H 0.03 0.45 -0.37 -0.55 8.43 7.99 1ndaA1 GLY 13 HA2 0.01 0.10 0.27 -0.51 4.01 3.88 1ndaA1 GLY 13 HA3 0.03 -0.05 0.32 -0.51 4.01 3.81 1ndaA1 SER 14 H 0.03 -0.00 0.16 -0.55 8.46 8.11 1ndaA1 SER 14 HA 0.01 0.30 0.65 -0.75 4.49 4.70 1ndaA1 SER 14 HB2 0.04 -0.15 0.21 -0.04 3.95 4.00 1ndaA1 SER 14 HB3 0.03 0.11 0.02 -0.04 3.93 4.05 1ndaA1 GLY 15 H 0.04 -0.03 0.03 -0.55 8.43 7.94 1ndaA1 GLY 15 HA2 0.05 0.23 0.42 -0.51 4.01 4.19 1ndaA1 GLY 15 HA3 0.05 0.05 0.20 -0.51 4.01 3.80 1ndaA1 GLY 16 H 0.04 -0.12 -0.26 -0.55 8.43 7.54 1ndaA1 GLY 16 HA2 0.06 0.12 0.26 -0.51 4.01 3.94 1ndaA1 GLY 16 HA3 0.05 0.24 0.33 -0.51 4.01 4.12 1ndaA1 LEU 17 H 0.01 0.27 -0.38 -0.55 8.37 7.73 1ndaA1 LEU 17 HA 0.08 0.07 0.24 -0.75 4.35 3.98 1ndaA1 LEU 17 HB2 -0.09 0.39 -0.00 -0.04 1.64 1.90 1ndaA1 LEU 17 HB3 -0.09 0.04 -0.09 -0.04 1.64 1.46 1ndaA1 LEU 17 HG -0.15 0.05 -0.01 -0.04 1.64 1.49 1ndaA1 LEU 17 HD13 0.23 -0.04 -0.04 -0.04 0.93 1.05 1ndaA1 LEU 17 HD23 -0.57 0.03 -0.03 -0.04 0.89 0.28 1ndaA1 GLU 18 H 0.05 0.11 -0.73 -0.55 8.60 7.48 1ndaA1 GLU 18 HA 0.09 0.10 0.39 -0.75 4.29 4.11 1ndaA1 GLU 18 HB2 0.04 0.03 0.10 -0.04 2.09 2.22 1ndaA1 GLU 18 HB3 0.06 0.02 0.16 -0.04 1.99 2.19 1ndaA1 GLU 18 HG2 0.05 0.09 0.10 -0.04 2.34 2.55 1ndaA1 GLU 18 HG3 0.08 0.01 -0.33 -0.04 2.34 2.06 1ndaA1 ALA 19 H 0.08 0.43 -0.11 -0.55 8.40 8.25 1ndaA1 ALA 19 HA 0.10 0.10 0.30 -0.75 4.34 4.08 1ndaA1 ALA 19 HB3 0.08 0.01 0.04 -0.04 1.41 1.50 1ndaA1 ALA 20 H 0.09 0.40 -0.26 -0.55 8.40 8.08 1ndaA1 ALA 20 HA 0.03 0.05 0.33 -0.75 4.34 3.99 1ndaA1 ALA 20 HB3 0.08 0.03 -0.03 -0.04 1.41 1.44 1ndaA1 TRP 21 H 0.21 0.44 -0.23 -0.55 7.97 7.85 1ndaA1 TRP 21 HA -0.11 0.07 0.37 -0.75 4.62 4.20 1ndaA1 TRP 21 HB2 -0.10 0.02 0.09 -0.04 3.23 3.20 1ndaA1 TRP 21 HB3 -0.05 0.07 0.11 -0.04 3.23 3.33 1ndaA1 TRP 21 HD1 -0.04 0.01 -0.25 -0.04 7.22 6.90 1ndaA1 TRP 21 HE1 -0.05 0.00 -0.05 -0.04 10.20 10.06 1ndaA1 TRP 21 HE3 -0.18 -0.01 -0.02 -0.04 7.59 7.34 1ndaA1 TRP 21 HZ2 -0.05 0.00 -0.01 -0.04 7.44 7.35 1ndaA1 TRP 21 HZ3 -0.11 0.14 0.00 -0.04 7.13 7.12 1ndaA1 TRP 21 HH2 -0.06 0.04 0.00 -0.04 7.19 7.14 1ndaA1 ASN 22 H 0.15 0.44 -0.25 -0.55 8.53 8.31 1ndaA1 ASN 22 HA -0.03 0.04 0.50 -0.75 4.76 4.52 1ndaA1 ASN 22 HB2 0.12 0.17 0.14 -0.04 2.88 3.27 1ndaA1 ASN 22 HB3 0.12 -0.00 -0.08 -0.04 2.79 2.79 1ndaA1 ASN 22 HD21 0.09 -0.03 0.01 -0.04 7.03 7.05 1ndaA1 ASN 22 HD22 0.13 0.07 0.04 -0.04 7.74 7.93 1ndaA1 ALA 23 H -0.05 0.43 -0.31 -0.55 8.40 7.93 1ndaA1 ALA 23 HA 0.01 0.10 0.56 -0.75 4.34 4.26 1ndaA1 ALA 23 HB3 -0.35 0.01 0.02 -0.04 1.41 1.05 1ndaA1 ALA 24 H -0.21 0.53 -0.04 -0.55 8.40 8.14 1ndaA1 ALA 24 HA -0.19 0.20 0.30 -0.75 4.34 3.90 1ndaA1 ALA 24 HB3 -0.27 0.02 0.06 -0.04 1.41 1.18 1ndaA1 THR 25 H -0.56 0.42 -0.17 -0.55 8.28 7.43 1ndaA1 THR 25 HA -0.44 0.14 0.60 -0.75 4.39 3.93 1ndaA1 THR 25 HB -1.29 0.32 0.23 -0.04 4.32 3.54 1ndaA1 THR 25 HG23 -0.32 -0.02 -0.08 -0.04 1.22 0.76 1ndaA1 LEU 26 H -0.35 0.21 -0.16 -0.55 8.37 7.52 1ndaA1 LEU 26 HA -0.30 0.07 0.30 -0.75 4.35 3.67 1ndaA1 LEU 26 HB2 -0.40 0.46 0.24 -0.04 1.64 1.90 1ndaA1 LEU 26 HB3 -0.93 -0.01 -0.08 -0.04 1.64 0.57 1ndaA1 LEU 26 HG -0.23 -0.02 0.02 -0.04 1.64 1.37 1ndaA1 LEU 26 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.70 1ndaA1 LEU 26 HD23 -0.10 -0.03 0.02 -0.04 0.89 0.74 1ndaA1 TYR 27 H -0.22 0.26 -0.06 -0.55 8.29 7.72 1ndaA1 TYR 27 HA -0.05 0.18 0.86 -0.75 4.56 4.79 1ndaA1 TYR 27 HB2 -0.18 -0.00 0.10 -0.04 3.06 2.94 1ndaA1 TYR 27 HB3 -0.01 0.03 0.14 -0.04 2.98 3.11 1ndaA1 TYR 27 HD2 -0.02 -0.01 -0.01 -0.04 7.15 7.06 1ndaA1 TYR 27 HE2 0.03 -0.10 -0.18 -0.04 6.85 6.56 1ndaA1 LYS 28 H -0.15 0.02 -0.50 -0.55 8.42 7.23 1ndaA1 LYS 28 HA -0.13 0.35 0.32 -0.75 4.32 4.12 1ndaA1 LYS 28 HB2 -0.03 0.02 -0.65 -0.04 1.87 1.16 1ndaA1 LYS 28 HB3 -0.03 -0.07 0.21 -0.04 1.79 1.86 1ndaA1 LYS 28 HG2 -0.05 -0.09 -0.01 -0.04 1.46 1.26 1ndaA1 LYS 28 HG3 -0.08 -0.01 0.05 -0.04 1.46 1.38 1ndaA1 LYS 28 HD2 -0.13 0.13 -0.16 -0.04 1.69 1.48 1ndaA1 LYS 28 HD3 -0.08 -0.06 -0.10 -0.04 1.68 1.41 1ndaA1 LYS 28 HE2 -0.11 -0.02 0.06 -0.04 2.99 2.88 1ndaA1 LYS 28 HE3 -0.08 -0.12 0.03 -0.04 2.99 2.78 1ndaA1 LYS 29 H -0.15 0.27 -0.21 -0.55 8.42 7.78 1ndaA1 LYS 29 HA -0.05 0.19 0.70 -0.75 4.32 4.40 1ndaA1 LYS 29 HB2 -0.40 -0.02 -0.29 -0.04 1.87 1.13 1ndaA1 LYS 29 HB3 -0.23 -0.06 -0.15 -0.04 1.79 1.31 1ndaA1 LYS 29 HG2 -0.69 -0.03 -0.08 -0.04 1.46 0.61 1ndaA1 LYS 29 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.38 1ndaA1 LYS 29 HD2 -0.05 0.06 -0.62 -0.04 1.69 1.04 1ndaA1 LYS 29 HD3 -0.11 -0.03 -0.12 -0.04 1.68 1.38 1ndaA1 LYS 29 HE2 0.08 -0.06 -0.04 -0.04 2.99 2.94 1ndaA1 LYS 29 HE3 0.11 0.11 -0.02 -0.04 2.99 3.16 1ndaA1 ARG 30 H 0.03 0.11 0.18 -0.55 8.46 8.22 1ndaA1 ARG 30 HA 0.09 0.14 0.86 -0.75 4.34 4.68 1ndaA1 ARG 30 HB2 0.04 0.06 0.12 -0.04 1.90 2.09 1ndaA1 ARG 30 HB3 0.13 -0.21 0.28 -0.04 1.80 1.96 1ndaA1 ARG 30 HG2 0.30 -0.02 -0.06 -0.04 1.67 1.85 1ndaA1 ARG 30 HG3 0.16 0.00 0.11 -0.04 1.67 1.91 1ndaA1 ARG 30 HD2 -0.05 -0.05 0.04 -0.04 3.22 3.12 1ndaA1 ARG 30 HD3 -0.09 0.01 0.09 -0.04 3.22 3.18 1ndaA1 VAL 31 H 0.16 0.83 0.25 -0.55 8.24 8.92 1ndaA1 VAL 31 HA 0.06 0.24 1.11 -0.75 4.13 4.79 1ndaA1 VAL 31 HB -0.01 -0.02 -0.08 -0.04 2.12 1.96 1ndaA1 VAL 31 HG13 0.01 -0.03 -0.19 -0.04 0.97 0.72 1ndaA1 VAL 31 HG23 -0.07 0.04 -0.41 -0.04 0.95 0.47 1ndaA1 ALA 32 H -0.27 0.51 0.41 -0.55 8.40 8.50 1ndaA1 ALA 32 HA -0.24 0.35 1.04 -0.75 4.34 4.74 1ndaA1 ALA 32 HB3 -0.47 -0.02 0.07 -0.04 1.41 0.94 1ndaA1 VAL 33 H 0.00 0.91 0.41 -0.55 8.24 9.01 1ndaA1 VAL 33 HA 0.06 0.19 0.88 -0.75 4.13 4.51 1ndaA1 VAL 33 HB 0.33 -0.01 0.03 -0.04 2.12 2.43 1ndaA1 VAL 33 HG13 0.20 -0.02 -0.17 -0.04 0.97 0.93 1ndaA1 VAL 33 HG23 0.30 0.02 -0.19 -0.04 0.95 1.04 1ndaA1 ILE 34 H -0.03 0.50 0.19 -0.55 8.25 8.36 1ndaA1 ILE 34 HA -0.39 0.39 1.04 -0.75 4.18 4.47 1ndaA1 ILE 34 HB -0.08 -0.16 0.06 -0.04 1.89 1.67 1ndaA1 ILE 34 HG12 0.05 0.07 -0.23 -0.04 1.49 1.34 1ndaA1 ILE 34 HG13 0.00 -0.06 -0.40 -0.04 1.21 0.71 1ndaA1 ILE 34 HG23 -0.14 0.05 -0.29 -0.04 0.93 0.51 1ndaA1 ILE 34 HD13 -0.05 0.00 -0.27 -0.04 0.88 0.52 1ndaA1 ASP 35 H -0.71 0.56 0.22 -0.55 8.40 7.92 1ndaA1 ASP 35 HA -0.18 0.01 0.43 -0.75 4.63 4.14 1ndaA1 ASP 35 HB2 0.22 -0.10 -0.06 -0.04 2.71 2.73 1ndaA1 ASP 35 HB3 0.25 0.21 0.00 -0.04 2.70 3.13 1ndaA1 VAL 36 H -0.44 0.02 0.12 -0.55 8.24 7.40 1ndaA1 VAL 36 HA -0.85 0.19 0.29 -0.75 4.13 3.00 1ndaA1 VAL 36 HB -0.56 -0.08 0.07 -0.04 2.12 1.51 1ndaA1 VAL 36 HG13 -0.96 0.01 -0.22 -0.04 0.97 -0.24 1ndaA1 VAL 36 HG23 -2.18 -0.01 0.03 -0.04 0.95 -1.26 1ndaA1 GLN 37 H -0.10 0.04 -0.08 -0.55 8.47 7.78 1ndaA1 GLN 37 HA 0.03 0.22 0.41 -0.75 4.36 4.26 1ndaA1 GLN 37 HB2 0.06 -0.10 0.18 -0.04 2.15 2.24 1ndaA1 GLN 37 HB3 0.16 0.11 0.10 -0.04 2.02 2.35 1ndaA1 GLN 37 HG2 0.13 -0.13 -0.16 -0.04 2.40 2.19 1ndaA1 GLN 37 HG3 0.07 0.04 -0.06 -0.04 2.39 2.39 1ndaA1 GLN 37 HE21 -0.09 0.49 -0.11 -0.04 6.97 7.23 1ndaA1 GLN 37 HE22 0.05 0.00 -0.38 -0.04 7.69 7.32 1ndaA1 MET 38 H 0.02 0.22 0.11 -0.55 8.47 8.28 1ndaA1 MET 38 HA -0.03 -0.20 0.65 -0.75 4.52 4.18 1ndaA1 MET 38 HB2 -0.22 0.03 0.21 -0.04 2.15 2.13 1ndaA1 MET 38 HB3 -0.01 0.05 -0.14 -0.04 2.03 1.89 1ndaA1 MET 38 HG2 0.03 -0.03 -0.00 -0.04 2.63 2.59 1ndaA1 MET 38 HG3 -0.04 0.05 0.01 -0.04 2.56 2.54 1ndaA1 MET 38 HE3 -0.20 0.00 0.02 -0.04 2.10 1.88 1ndaA1 VAL 39 H -0.02 0.29 0.02 -0.55 8.24 7.98 1ndaA1 VAL 39 HA -0.02 0.05 0.28 -0.75 4.13 3.69 1ndaA1 VAL 39 HB -0.06 0.14 0.04 -0.04 2.12 2.19 1ndaA1 VAL 39 HG13 -0.12 0.01 -0.08 -0.04 0.97 0.73 1ndaA1 VAL 39 HG23 -0.17 0.03 0.06 -0.04 0.95 0.84 1ndaA1 HIS 40 H 0.07 0.11 -0.01 -0.55 8.41 8.04 1ndaA1 HIS 40 HA 0.05 0.04 0.22 -0.75 4.63 4.17 1ndaA1 HIS 40 HB2 0.14 0.08 0.03 -0.04 3.26 3.47 1ndaA1 HIS 40 HB3 0.05 -0.05 0.02 -0.04 3.20 3.17 1ndaA1 HIS 40 HD2 0.02 -0.03 -0.21 -0.04 6.97 6.70 1ndaA1 HIS 40 HE1 0.18 0.01 -0.03 -0.04 7.75 7.86 1ndaA1 GLY 41 H 0.14 0.29 0.15 -0.55 8.43 8.45 1ndaA1 GLY 41 HA2 -0.80 0.02 0.32 -0.51 4.01 3.04 1ndaA1 GLY 41 HA3 -0.47 0.28 0.80 -0.51 4.01 4.11 1ndaA1 PRO 42 HA -1.32 -0.10 0.22 -0.51 4.44 2.73 1ndaA1 PRO 42 HB2 -0.32 0.07 0.00 -0.04 2.28 2.00 1ndaA1 PRO 42 HB3 -0.41 0.03 0.05 -0.04 2.02 1.66 1ndaA1 PRO 42 HG2 -0.23 0.10 0.08 -0.04 2.03 1.94 1ndaA1 PRO 42 HG3 -0.33 0.01 0.06 -0.04 2.03 1.74 1ndaA1 PRO 42 HD2 -0.46 0.18 0.15 -0.04 3.68 3.51 1ndaA1 PRO 42 HD3 -1.09 0.12 0.22 -0.04 3.65 2.86 1ndaA1 PRO 43 HA -0.42 0.06 0.27 -0.51 4.44 3.83 1ndaA1 PRO 43 HB2 -1.22 0.01 -0.05 -0.04 2.28 0.98 1ndaA1 PRO 43 HB3 -0.38 0.04 0.04 -0.04 2.02 1.68 1ndaA1 PRO 43 HG2 -0.55 0.03 0.08 -0.04 2.03 1.55 1ndaA1 PRO 43 HG3 -0.30 0.08 0.05 -0.04 2.03 1.83 1ndaA1 PRO 43 HD2 -0.39 -0.02 0.16 -0.04 3.68 3.38 1ndaA1 PRO 43 HD3 -0.24 0.29 0.53 -0.04 3.65 4.19 1ndaA1 PHE 44 H -0.26 0.30 0.17 -0.55 8.34 7.99 1ndaA1 PHE 44 HA 0.41 0.20 0.89 -0.75 4.62 5.37 1ndaA1 PHE 44 HB2 0.04 0.12 -0.02 -0.04 3.15 3.25 1ndaA1 PHE 44 HB3 0.13 -0.07 0.12 -0.04 3.06 3.20 1ndaA1 PHE 44 HD2 0.18 0.03 -0.08 -0.04 7.28 7.38 1ndaA1 PHE 44 HE2 0.20 0.03 -0.03 -0.04 7.38 7.53 1ndaA1 PHE 44 HZ 0.23 0.02 -0.01 -0.04 7.32 7.52 1ndaA1 PHE 45 H -0.28 0.39 -0.13 -0.55 8.34 7.77 1ndaA1 PHE 45 HA 0.11 -0.06 0.17 -0.75 4.62 4.09 1ndaA1 PHE 45 HB2 0.27 0.09 -0.31 -0.04 3.15 3.17 1ndaA1 PHE 45 HB3 0.20 -0.02 -0.13 -0.04 3.06 3.07 1ndaA1 PHE 45 HD2 0.39 0.06 -0.30 -0.04 7.28 7.39 1ndaA1 PHE 45 HE2 0.18 0.12 -0.10 -0.04 7.38 7.54 1ndaA1 PHE 45 HZ 0.07 0.06 -0.06 -0.04 7.32 7.34 1ndaA1 SER 46 H 0.43 0.66 0.44 -0.55 8.46 9.45 1ndaA1 SER 46 HA 0.17 0.05 0.67 -0.75 4.49 4.62 1ndaA1 SER 46 HB2 0.24 -0.04 0.06 -0.04 3.95 4.17 1ndaA1 SER 46 HB3 0.23 0.07 0.01 -0.04 3.93 4.20 1ndaA1 ALA 47 H 0.08 0.25 0.01 -0.55 8.40 8.19 1ndaA1 ALA 47 HA 0.03 0.08 0.33 -0.75 4.34 4.03 1ndaA1 ALA 47 HB3 0.04 0.05 -0.57 -0.04 1.41 0.89 1ndaA1 LEU 48 H -0.02 0.28 0.03 -0.55 8.37 8.11 1ndaA1 LEU 48 HA -0.09 -0.04 0.50 -0.75 4.35 3.97 1ndaA1 LEU 48 HB2 -0.14 0.01 0.13 -0.04 1.64 1.59 1ndaA1 LEU 48 HB3 -0.05 0.07 0.03 -0.04 1.64 1.65 1ndaA1 LEU 48 HG -0.98 0.02 0.07 -0.04 1.64 0.71 1ndaA1 LEU 48 HD13 -0.52 0.03 -0.03 -0.04 0.93 0.37 1ndaA1 LEU 48 HD23 -0.51 -0.02 0.01 -0.04 0.89 0.33 1ndaA1 GLY 49 H -0.13 0.44 0.34 -0.55 8.43 8.54 1ndaA1 GLY 49 HA2 -0.30 0.01 0.31 -0.51 4.01 3.52 1ndaA1 GLY 49 HA3 0.12 0.19 0.78 -0.51 4.01 4.59 1ndaA1 GLY 50 H 0.01 0.74 0.07 -0.55 8.43 8.70 1ndaA1 GLY 50 HA2 0.04 0.08 0.28 -0.51 4.01 3.90 1ndaA1 GLY 50 HA3 0.03 -0.18 0.51 -0.51 4.01 3.86 1ndaA1 THR 51 H 0.06 0.07 0.20 -0.55 8.28 8.05 1ndaA1 THR 51 HA 0.05 0.14 0.26 -0.75 4.39 4.10 1ndaA1 THR 51 HB 0.06 -0.10 0.13 -0.04 4.32 4.38 1ndaA1 THR 51 HG23 0.03 0.03 -0.13 -0.04 1.22 1.10 1ndaA1 CYS 52 H 0.03 0.06 -0.03 -0.55 8.50 8.02 1ndaA1 CYS 52 HA 0.01 -0.14 0.41 -0.75 4.58 4.11 1ndaA1 CYS 52 HB2 0.04 -0.07 0.16 -0.04 2.97 3.05 1ndaA1 CYS 52 HB3 0.03 0.16 0.10 -0.04 2.97 3.22 1ndaA1 VAL 53 H 0.02 0.20 -0.43 -0.55 8.24 7.48 1ndaA1 VAL 53 HA -0.03 0.03 0.36 -0.75 4.13 3.73 1ndaA1 VAL 53 HB 0.07 0.07 -0.09 -0.04 2.12 2.13 1ndaA1 VAL 53 HG13 0.05 0.03 -0.12 -0.04 0.97 0.89 1ndaA1 VAL 53 HG23 0.11 -0.02 -0.01 -0.04 0.95 1.00 1ndaA1 ASN 54 H -0.01 0.10 -0.22 -0.55 8.53 7.86 1ndaA1 ASN 54 HA -0.04 0.18 0.32 -0.75 4.76 4.48 1ndaA1 ASN 54 HB2 0.08 -0.10 0.13 -0.04 2.88 2.95 1ndaA1 ASN 54 HB3 0.16 0.19 0.05 -0.04 2.79 3.15 1ndaA1 ASN 54 HD21 0.08 0.29 -0.43 -0.04 7.03 6.93 1ndaA1 ASN 54 HD22 0.07 0.47 0.03 -0.04 7.74 8.27 1ndaA1 VAL 55 H -0.08 0.15 0.02 -0.55 8.24 7.78 1ndaA1 VAL 55 HA -0.83 0.26 0.71 -0.75 4.13 3.52 1ndaA1 VAL 55 HB 0.01 -0.07 0.12 -0.04 2.12 2.13 1ndaA1 VAL 55 HG13 0.27 0.04 -0.24 -0.04 0.97 1.00 1ndaA1 VAL 55 HG23 0.05 -0.04 -0.06 -0.04 0.95 0.86 1ndaA1 GLY 56 H -0.31 0.17 -0.37 -0.55 8.43 7.38 1ndaA1 GLY 56 HA2 0.00 0.14 0.81 -0.51 4.01 4.45 1ndaA1 GLY 56 HA3 -0.03 -0.11 0.21 -0.51 4.01 3.57 1ndaA1 CYS 57 H -0.01 -0.03 0.23 -0.55 8.50 8.14 1ndaA1 CYS 57 HA -0.05 0.01 0.22 -0.75 4.58 4.01 1ndaA1 CYS 57 HB2 -0.03 0.06 0.07 -0.04 2.97 3.03 1ndaA1 CYS 57 HB3 -0.03 0.03 0.04 -0.04 2.97 2.97 1ndaA1 VAL 58 H -0.08 0.44 0.06 -0.55 8.24 8.11 1ndaA1 VAL 58 HA -0.11 -0.01 0.39 -0.75 4.13 3.65 1ndaA1 VAL 58 HB -0.09 0.17 0.23 -0.04 2.12 2.38 1ndaA1 VAL 58 HG13 -0.10 0.01 -0.05 -0.04 0.97 0.79 1ndaA1 VAL 58 HG23 -0.05 -0.03 0.01 -0.04 0.95 0.83 1ndaA1 PRO 59 HA -0.15 0.08 0.36 -0.51 4.44 4.22 1ndaA1 PRO 59 HB2 -0.29 0.04 -0.10 -0.04 2.28 1.88 1ndaA1 PRO 59 HB3 -0.29 0.10 0.01 -0.04 2.02 1.80 1ndaA1 PRO 59 HG2 -0.62 0.09 -0.17 -0.04 2.03 1.28 1ndaA1 PRO 59 HG3 -0.53 0.24 -0.39 -0.04 2.03 1.31 1ndaA1 PRO 59 HD2 -0.19 -0.05 -0.38 -0.04 3.68 3.02 1ndaA1 PRO 59 HD3 -0.20 0.44 -0.01 -0.04 3.65 3.84 1ndaA1 LYS 60 H -0.08 0.47 -0.17 -0.55 8.42 8.09 1ndaA1 LYS 60 HA -0.03 0.12 0.55 -0.75 4.32 4.20 1ndaA1 LYS 60 HB2 -0.24 -0.06 0.01 -0.04 1.87 1.54 1ndaA1 LYS 60 HB3 0.16 0.05 0.01 -0.04 1.79 1.97 1ndaA1 LYS 60 HG2 -0.06 -0.13 -0.13 -0.04 1.46 1.10 1ndaA1 LYS 60 HG3 -0.09 0.20 0.09 -0.04 1.46 1.62 1ndaA1 LYS 60 HD2 -0.31 0.02 -0.04 -0.04 1.69 1.32 1ndaA1 LYS 60 HD3 -0.28 0.01 -0.64 -0.04 1.68 0.73 1ndaA1 LYS 60 HE2 -0.16 -0.03 -0.06 -0.04 2.99 2.69 1ndaA1 LYS 60 HE3 -0.15 0.00 -0.10 -0.04 2.99 2.70 1ndaA1 LYS 61 H -0.19 0.61 -0.07 -0.55 8.42 8.22 1ndaA1 LYS 61 HA -0.32 0.03 0.52 -0.75 4.32 3.79 1ndaA1 LYS 61 HB2 -0.33 0.13 0.12 -0.04 1.87 1.75 1ndaA1 LYS 61 HB3 -0.21 0.07 -0.03 -0.04 1.79 1.59 1ndaA1 LYS 61 HG2 -0.49 -0.04 0.10 -0.04 1.46 0.98 1ndaA1 LYS 61 HG3 -0.99 -0.05 0.01 -0.04 1.46 0.38 1ndaA1 LYS 61 HD2 -0.18 -0.01 -0.04 -0.04 1.69 1.42 1ndaA1 LYS 61 HD3 -0.15 0.05 -0.07 -0.04 1.68 1.47 1ndaA1 LYS 61 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 1ndaA1 LYS 61 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 1ndaA1 LEU 62 H -0.13 0.39 -0.15 -0.55 8.37 7.92 1ndaA1 LEU 62 HA -0.07 0.06 0.60 -0.75 4.35 4.18 1ndaA1 LEU 62 HB2 -0.12 0.12 0.17 -0.04 1.64 1.77 1ndaA1 LEU 62 HB3 -0.11 0.03 -0.05 -0.04 1.64 1.47 1ndaA1 LEU 62 HG -0.07 -0.01 0.03 -0.04 1.64 1.54 1ndaA1 LEU 62 HD13 -0.08 0.02 0.01 -0.04 0.93 0.84 1ndaA1 LEU 62 HD23 -0.10 0.00 -0.02 -0.04 0.89 0.73 1ndaA1 MET 63 H -0.13 0.21 -0.50 -0.55 8.47 7.50 1ndaA1 MET 63 HA -0.11 0.08 0.34 -0.75 4.52 4.08 1ndaA1 MET 63 HB2 -0.18 0.03 0.21 -0.04 2.15 2.18 1ndaA1 MET 63 HB3 -0.21 -0.04 0.00 -0.04 2.03 1.75 1ndaA1 MET 63 HG2 -0.33 -0.03 -0.05 -0.04 2.63 2.16 1ndaA1 MET 63 HG3 -0.17 0.05 -0.02 -0.04 2.56 2.38 1ndaA1 MET 63 HE3 -0.24 0.00 -0.08 -0.04 2.10 1.75 1ndaA1 VAL 64 H -0.15 0.60 0.03 -0.55 8.24 8.17 1ndaA1 VAL 64 HA -0.07 0.07 0.47 -0.75 4.13 3.85 1ndaA1 VAL 64 HB -0.15 -0.02 0.22 -0.04 2.12 2.12 1ndaA1 VAL 64 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 1ndaA1 VAL 64 HG23 -0.14 0.01 0.05 -0.04 0.95 0.82 1ndaA1 THR 65 H -0.08 0.47 -0.30 -0.55 8.28 7.82 1ndaA1 THR 65 HA -0.10 -0.04 0.25 -0.75 4.39 3.75 1ndaA1 THR 65 HB -0.03 0.12 0.17 -0.04 4.32 4.54 1ndaA1 THR 65 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.08 1ndaA1 GLY 66 H 0.03 0.36 -0.44 -0.55 8.43 7.84 1ndaA1 GLY 66 HA2 0.33 0.02 0.40 -0.51 4.01 4.24 1ndaA1 GLY 66 HA3 0.24 0.08 0.28 -0.51 4.01 4.10 1ndaA1 ALA 67 H 0.09 0.38 -0.26 -0.55 8.40 8.07 1ndaA1 ALA 67 HA -0.10 0.06 0.36 -0.75 4.34 3.90 1ndaA1 ALA 67 HB3 0.05 0.03 0.06 -0.04 1.41 1.52 1ndaA1 GLN 68 H -0.09 0.48 -0.35 -0.55 8.47 7.96 1ndaA1 GLN 68 HA -0.16 0.03 0.50 -0.75 4.36 3.97 1ndaA1 GLN 68 HB2 -0.19 0.18 0.12 -0.04 2.15 2.22 1ndaA1 GLN 68 HB3 -0.33 -0.05 -0.02 -0.04 2.02 1.57 1ndaA1 GLN 68 HG2 -0.09 0.03 -0.04 -0.04 2.40 2.27 1ndaA1 GLN 68 HG3 -0.07 -0.06 -0.03 -0.04 2.39 2.19 1ndaA1 GLN 68 HE21 -0.06 -0.03 0.03 -0.04 6.97 6.86 1ndaA1 GLN 68 HE22 -0.04 0.01 0.01 -0.04 7.69 7.63 1ndaA1 TYR 69 H -0.08 0.47 -0.31 -0.55 8.29 7.82 1ndaA1 TYR 69 HA 0.04 -0.06 0.23 -0.75 4.56 4.02 1ndaA1 TYR 69 HB2 -0.00 0.30 0.16 -0.04 3.06 3.48 1ndaA1 TYR 69 HB3 0.00 -0.03 0.07 -0.04 2.98 2.98 1ndaA1 TYR 69 HD2 0.07 -0.01 0.06 -0.04 7.15 7.23 1ndaA1 TYR 69 HE2 -0.01 -0.03 -0.05 -0.04 6.85 6.72 1ndaA1 MET 70 H -0.04 0.33 -0.71 -0.55 8.47 7.49 1ndaA1 MET 70 HA 0.03 0.07 0.46 -0.75 4.52 4.33 1ndaA1 MET 70 HB2 -0.04 0.05 0.08 -0.04 2.15 2.20 1ndaA1 MET 70 HB3 -0.08 0.12 0.10 -0.04 2.03 2.12 1ndaA1 MET 70 HG2 -0.04 0.04 -0.03 -0.04 2.63 2.56 1ndaA1 MET 70 HG3 -0.01 -0.05 -0.61 -0.04 2.56 1.85 1ndaA1 MET 70 HE3 -0.01 0.00 -0.07 -0.04 2.10 1.99 1ndaA1 GLU 71 H -0.12 0.36 -0.05 -0.55 8.60 8.25 1ndaA1 GLU 71 HA -0.01 0.10 0.66 -0.75 4.29 4.29 1ndaA1 GLU 71 HB2 -0.36 0.07 0.20 -0.04 2.09 1.97 1ndaA1 GLU 71 HB3 -0.09 -0.07 0.08 -0.04 1.99 1.86 1ndaA1 GLU 71 HG2 -0.11 0.09 0.16 -0.04 2.34 2.43 1ndaA1 GLU 71 HG3 -0.10 -0.09 0.07 -0.04 2.34 2.17 1ndaA1 HIS 72 H -0.29 0.38 -0.09 -0.55 8.41 7.86 1ndaA1 HIS 72 HA 0.03 -0.02 0.11 -0.75 4.63 4.00 1ndaA1 HIS 72 HB2 0.13 0.08 0.12 -0.04 3.26 3.55 1ndaA1 HIS 72 HB3 0.04 0.01 0.00 -0.04 3.20 3.20 1ndaA1 HIS 72 HD2 -0.35 0.02 -0.11 -0.04 6.97 6.47 1ndaA1 HIS 72 HE1 -0.03 -0.05 -0.04 -0.04 7.75 7.57 1ndaA1 LEU 73 H 0.14 0.57 -0.19 -0.55 8.37 8.35 1ndaA1 LEU 73 HA 0.18 -0.01 0.27 -0.75 4.35 4.04 1ndaA1 LEU 73 HB2 0.13 0.13 0.16 -0.04 1.64 2.01 1ndaA1 LEU 73 HB3 0.27 0.00 -0.01 -0.04 1.64 1.85 1ndaA1 LEU 73 HG 0.00 -0.05 -0.01 -0.04 1.64 1.54 1ndaA1 LEU 73 HD13 0.04 0.02 -0.04 -0.04 0.93 0.90 1ndaA1 LEU 73 HD23 0.03 0.01 -0.07 -0.04 0.89 0.82 1ndaA1 ARG 74 H 0.11 0.31 -0.47 -0.55 8.46 7.86 1ndaA1 ARG 74 HA 0.11 0.05 0.54 -0.75 4.34 4.28 1ndaA1 ARG 74 HB2 0.07 0.13 0.21 -0.04 1.90 2.27 1ndaA1 ARG 74 HB3 0.08 -0.01 0.30 -0.04 1.80 2.13 1ndaA1 ARG 74 HG2 0.08 -0.02 -0.17 -0.04 1.67 1.52 1ndaA1 ARG 74 HG3 0.06 -0.01 0.05 -0.04 1.67 1.73 1ndaA1 ARG 74 HD2 0.08 -0.07 -0.01 -0.04 3.22 3.17 1ndaA1 ARG 74 HD3 0.08 -0.02 -0.04 -0.04 3.22 3.21 1ndaA1 GLU 75 H 0.12 0.58 0.13 -0.55 8.60 8.89 1ndaA1 GLU 75 HA 0.16 0.19 0.34 -0.75 4.29 4.22 1ndaA1 GLU 75 HB2 0.25 -0.06 0.11 -0.04 2.09 2.35 1ndaA1 GLU 75 HB3 0.17 -0.05 0.04 -0.04 1.99 2.10 1ndaA1 GLU 75 HG2 0.12 0.44 0.07 -0.04 2.34 2.93 1ndaA1 GLU 75 HG3 0.18 -0.03 -0.13 -0.04 2.34 2.32 1ndaA1 SER 76 H 0.19 0.32 -0.84 -0.55 8.46 7.58 1ndaA1 SER 76 HA 0.22 -0.06 0.34 -0.75 4.49 4.24 1ndaA1 SER 76 HB2 0.08 -0.16 0.05 -0.04 3.95 3.88 1ndaA1 SER 76 HB3 0.13 0.39 0.12 -0.04 3.93 4.52 1ndaA1 ALA 77 H 0.21 0.55 -0.15 -0.55 8.40 8.46 1ndaA1 ALA 77 HA 0.23 0.27 0.26 -0.75 4.34 4.36 1ndaA1 ALA 77 HB3 0.07 0.00 0.14 -0.04 1.41 1.59 1ndaA1 GLY 78 H 0.22 0.33 -0.28 -0.55 8.43 8.15 1ndaA1 GLY 78 HA2 0.01 0.00 0.45 -0.51 4.01 3.97 1ndaA1 GLY 78 HA3 0.01 0.23 0.42 -0.51 4.01 4.16 1ndaA1 PHE 79 H 0.48 0.42 -0.24 -0.55 8.34 8.44 1ndaA1 PHE 79 HA 0.06 0.14 0.79 -0.75 4.62 4.86 1ndaA1 PHE 79 HB2 0.34 0.11 0.15 -0.04 3.15 3.70 1ndaA1 PHE 79 HB3 0.20 -0.07 0.21 -0.04 3.06 3.36 1ndaA1 PHE 79 HD2 0.10 0.09 0.03 -0.04 7.28 7.45 1ndaA1 PHE 79 HE2 0.02 -0.03 -0.03 -0.04 7.38 7.30 1ndaA1 PHE 79 HZ -0.03 -0.09 0.00 -0.04 7.32 7.16 1ndaA1 GLY 80 H 0.09 0.41 -0.48 -0.55 8.43 7.90 1ndaA1 GLY 80 HA2 -0.06 -0.00 0.27 -0.51 4.01 3.71 1ndaA1 GLY 80 HA3 -0.17 0.10 0.60 -0.51 4.01 4.02 1ndaA1 TRP 81 H 0.30 0.28 -0.26 -0.55 7.97 7.74 1ndaA1 TRP 81 HA 0.10 0.01 0.41 -0.75 4.62 4.39 1ndaA1 TRP 81 HB2 0.15 0.09 -0.13 -0.04 3.23 3.30 1ndaA1 TRP 81 HB3 0.17 -0.03 -0.15 -0.04 3.23 3.18 1ndaA1 TRP 81 HD1 0.14 0.10 -0.03 -0.04 7.22 7.39 1ndaA1 TRP 81 HE1 0.05 -0.02 -0.00 -0.04 10.20 10.18 1ndaA1 TRP 81 HE3 0.08 0.03 -0.05 -0.04 7.59 7.61 1ndaA1 TRP 81 HZ2 0.01 -0.03 -0.01 -0.04 7.44 7.37 1ndaA1 TRP 81 HZ3 0.02 -0.02 -0.02 -0.04 7.13 7.07 1ndaA1 TRP 81 HH2 0.01 -0.04 -0.02 -0.04 7.19 7.11 1ndaA1 GLU 82 H 0.15 0.18 0.27 -0.55 8.60 8.66 1ndaA1 GLU 82 HA 0.09 0.21 0.96 -0.75 4.29 4.80 1ndaA1 GLU 82 HB2 0.03 0.01 0.12 -0.04 2.09 2.22 1ndaA1 GLU 82 HB3 0.03 -0.06 0.01 -0.04 1.99 1.94 1ndaA1 GLU 82 HG2 0.02 0.08 -0.31 -0.04 2.34 2.10 1ndaA1 GLU 82 HG3 -0.00 -0.04 -0.03 -0.04 2.34 2.22 1ndaA1 PHE 83 H -0.20 0.37 0.27 -0.55 8.34 8.23 1ndaA1 PHE 83 HA 0.06 0.05 0.27 -0.75 4.62 4.24 1ndaA1 PHE 83 HB2 0.06 -0.05 0.12 -0.04 3.15 3.25 1ndaA1 PHE 83 HB3 0.11 0.18 0.07 -0.04 3.06 3.38 1ndaA1 PHE 83 HD2 0.10 0.02 -0.42 -0.04 7.28 6.94 1ndaA1 PHE 83 HE2 0.07 0.07 -0.09 -0.04 7.38 7.39 1ndaA1 PHE 83 HZ 0.05 0.05 -0.04 -0.04 7.32 7.34 1ndaA1 ASP 84 H 0.18 0.17 0.12 -0.55 8.40 8.32 1ndaA1 ASP 84 HA -0.00 0.07 0.67 -0.75 4.63 4.62 1ndaA1 ASP 84 HB2 0.09 0.06 0.21 -0.04 2.71 3.02 1ndaA1 ASP 84 HB3 0.13 0.02 0.26 -0.04 2.70 3.07 1ndaA1 ARG 85 H -0.20 0.34 0.34 -0.55 8.46 8.39 1ndaA1 ARG 85 HA -0.03 0.08 0.19 -0.75 4.34 3.83 1ndaA1 ARG 85 HB2 -0.31 0.04 0.23 -0.04 1.90 1.82 1ndaA1 ARG 85 HB3 -0.11 0.03 0.09 -0.04 1.80 1.77 1ndaA1 ARG 85 HG2 -0.07 0.03 0.08 -0.04 1.67 1.67 1ndaA1 ARG 85 HG3 -0.85 -0.04 0.01 -0.04 1.67 0.75 1ndaA1 ARG 85 HD2 -0.14 -0.03 0.09 -0.04 3.22 3.09 1ndaA1 ARG 85 HD3 -0.11 0.12 0.08 -0.04 3.22 3.27 1ndaA1 THR 86 H -0.00 -0.03 -0.46 -0.55 8.28 7.24 1ndaA1 THR 86 HA 0.02 0.14 0.46 -0.75 4.39 4.26 1ndaA1 THR 86 HB 0.01 -0.10 0.08 -0.04 4.32 4.27 1ndaA1 THR 86 HG23 0.03 -0.00 -0.13 -0.04 1.22 1.08 1ndaA1 THR 87 H 0.09 0.39 -0.21 -0.55 8.28 8.00 1ndaA1 THR 87 HA 0.06 0.04 0.16 -0.75 4.39 3.89 1ndaA1 THR 87 HB 0.10 -0.10 0.18 -0.04 4.32 4.46 1ndaA1 THR 87 HG23 0.17 0.03 -0.02 -0.04 1.22 1.35 1ndaA1 LEU 88 H 0.13 0.23 -0.65 -0.55 8.37 7.54 1ndaA1 LEU 88 HA 0.12 -0.05 -0.05 -0.75 4.35 3.62 1ndaA1 LEU 88 HB2 0.48 -0.08 -0.05 -0.04 1.64 1.95 1ndaA1 LEU 88 HB3 0.21 0.18 0.13 -0.04 1.64 2.13 1ndaA1 LEU 88 HG 0.11 0.03 -0.40 -0.04 1.64 1.34 1ndaA1 LEU 88 HD13 0.08 -0.01 -0.16 -0.04 0.93 0.79 1ndaA1 LEU 88 HD23 0.25 0.00 -0.03 -0.04 0.89 1.07 1ndaA1 ARG 89 H 0.06 0.16 0.26 -0.55 8.46 8.39 1ndaA1 ARG 89 HA 0.06 0.23 0.99 -0.75 4.34 4.87 1ndaA1 ARG 89 HB2 0.06 -0.04 0.05 -0.04 1.90 1.92 1ndaA1 ARG 89 HB3 0.06 -0.00 0.04 -0.04 1.80 1.86 1ndaA1 ARG 89 HG2 0.05 0.09 -0.36 -0.04 1.67 1.42 1ndaA1 ARG 89 HG3 0.05 -0.06 -0.07 -0.04 1.67 1.54 1ndaA1 ARG 89 HD2 0.04 -0.07 -0.03 -0.04 3.22 3.12 1ndaA1 ARG 89 HD3 0.05 0.02 0.10 -0.04 3.22 3.35 1ndaA1 ALA 90 H 0.08 0.26 0.20 -0.55 8.40 8.39 1ndaA1 ALA 90 HA 0.11 0.08 0.74 -0.75 4.34 4.51 1ndaA1 ALA 90 HB3 0.06 0.04 0.05 -0.04 1.41 1.51 1ndaA1 GLU 91 H 0.21 0.18 0.12 -0.55 8.60 8.56 1ndaA1 GLU 91 HA 0.18 0.20 0.56 -0.75 4.29 4.48 1ndaA1 GLU 91 HB2 0.09 0.11 0.03 -0.04 2.09 2.29 1ndaA1 GLU 91 HB3 0.09 -0.04 0.23 -0.04 1.99 2.24 1ndaA1 GLU 91 HG2 0.06 0.07 0.02 -0.04 2.34 2.45 1ndaA1 GLU 91 HG3 0.07 -0.25 0.01 -0.04 2.34 2.13 1ndaA1 TRP 92 H 0.39 0.42 0.22 -0.55 7.97 8.44 1ndaA1 TRP 92 HA -0.26 0.02 0.27 -0.75 4.62 3.90 1ndaA1 TRP 92 HB2 0.05 0.16 0.17 -0.04 3.23 3.56 1ndaA1 TRP 92 HB3 0.03 0.01 0.23 -0.04 3.23 3.46 1ndaA1 TRP 92 HD1 0.01 0.08 -0.21 -0.04 7.22 7.06 1ndaA1 TRP 92 HE1 0.03 0.48 -0.34 -0.04 10.20 10.33 1ndaA1 TRP 92 HE3 -0.43 0.01 -0.01 -0.04 7.59 7.12 1ndaA1 TRP 92 HZ2 0.08 0.07 -0.08 -0.04 7.44 7.47 1ndaA1 TRP 92 HZ3 -0.03 -0.00 -0.14 -0.04 7.13 6.92 1ndaA1 TRP 92 HH2 0.08 -0.03 -0.08 -0.04 7.19 7.12 1ndaA1 LYS 93 H 0.24 0.11 -0.13 -0.55 8.42 8.09 1ndaA1 LYS 93 HA 0.04 0.15 0.22 -0.75 4.32 3.98 1ndaA1 LYS 93 HB2 0.11 -0.06 0.09 -0.04 1.87 1.96 1ndaA1 LYS 93 HB3 0.06 0.01 -0.03 -0.04 1.79 1.79 1ndaA1 LYS 93 HG2 0.12 0.06 0.09 -0.04 1.46 1.70 1ndaA1 LYS 93 HG3 0.21 0.06 0.13 -0.04 1.46 1.82 1ndaA1 LYS 93 HD2 0.08 -0.05 0.03 -0.04 1.69 1.71 1ndaA1 LYS 93 HD3 0.07 -0.02 0.03 -0.04 1.68 1.72 1ndaA1 LYS 93 HE2 0.10 -0.02 0.06 -0.04 2.99 3.09 1ndaA1 LYS 93 HE3 0.07 -0.04 0.03 -0.04 2.99 3.00 1ndaA1 LYS 94 H 0.03 0.24 -0.27 -0.55 8.42 7.86 1ndaA1 LYS 94 HA -0.03 0.03 0.38 -0.75 4.32 3.95 1ndaA1 LYS 94 HB2 0.01 -0.04 0.12 -0.04 1.87 1.92 1ndaA1 LYS 94 HB3 0.01 0.16 0.19 -0.04 1.79 2.12 1ndaA1 LYS 94 HG2 -0.02 0.01 -0.07 -0.04 1.46 1.34 1ndaA1 LYS 94 HG3 -0.03 -0.05 0.07 -0.04 1.46 1.41 1ndaA1 LYS 94 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 1ndaA1 LYS 94 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.65 1ndaA1 LYS 94 HE2 0.02 -0.00 0.04 -0.04 2.99 3.00 1ndaA1 LYS 94 HE3 0.01 0.01 0.04 -0.04 2.99 3.01 1ndaA1 LEU 95 H -0.16 0.40 -0.09 -0.55 8.37 7.97 1ndaA1 LEU 95 HA -0.15 -0.01 0.25 -0.75 4.35 3.68 1ndaA1 LEU 95 HB2 -0.28 -0.02 0.07 -0.04 1.64 1.36 1ndaA1 LEU 95 HB3 -0.66 0.19 0.22 -0.04 1.64 1.35 1ndaA1 LEU 95 HG -0.52 0.01 -0.36 -0.04 1.64 0.73 1ndaA1 LEU 95 HD13 -0.13 -0.03 -0.07 -0.04 0.93 0.66 1ndaA1 LEU 95 HD23 -0.87 -0.00 -0.03 -0.04 0.89 -0.05 1ndaA1 ILE 96 H -0.59 0.54 0.01 -0.55 8.25 7.66 1ndaA1 ILE 96 HA -0.35 -0.02 0.36 -0.75 4.18 3.42 1ndaA1 ILE 96 HB -0.25 0.04 0.07 -0.04 1.89 1.71 1ndaA1 ILE 96 HG12 -0.55 0.07 -0.07 -0.04 1.49 0.89 1ndaA1 ILE 96 HG13 -0.18 0.07 -0.11 -0.04 1.21 0.95 1ndaA1 ILE 96 HG23 -1.03 0.01 -0.04 -0.04 0.93 -0.17 1ndaA1 ILE 96 HD13 0.04 0.04 -0.15 -0.04 0.88 0.77 1ndaA1 ALA 97 H -0.16 0.34 -0.59 -0.55 8.40 7.44 1ndaA1 ALA 97 HA -0.04 0.03 0.45 -0.75 4.34 4.03 1ndaA1 ALA 97 HB3 -0.04 0.06 0.14 -0.04 1.41 1.53 1ndaA1 VAL 98 H -0.10 0.62 0.08 -0.55 8.24 8.29 1ndaA1 VAL 98 HA -0.05 0.04 0.58 -0.75 4.13 3.94 1ndaA1 VAL 98 HB -0.06 -0.08 0.11 -0.04 2.12 2.05 1ndaA1 VAL 98 HG13 -0.05 0.07 0.07 -0.04 0.97 1.02 1ndaA1 VAL 98 HG23 -0.09 0.06 0.04 -0.04 0.95 0.92 1ndaA1 LYS 99 H -0.14 0.48 -0.19 -0.55 8.42 8.01 1ndaA1 LYS 99 HA -0.13 -0.03 0.41 -0.75 4.32 3.81 1ndaA1 LYS 99 HB2 -0.20 0.07 0.07 -0.04 1.87 1.77 1ndaA1 LYS 99 HB3 -0.19 0.19 0.17 -0.04 1.79 1.92 1ndaA1 LYS 99 HG2 -0.18 -0.12 0.04 -0.04 1.46 1.16 1ndaA1 LYS 99 HG3 -0.16 0.03 0.01 -0.04 1.46 1.30 1ndaA1 LYS 99 HD2 -0.25 0.03 -0.55 -0.04 1.69 0.88 1ndaA1 LYS 99 HD3 -0.29 -0.06 -0.08 -0.04 1.68 1.21 1ndaA1 LYS 99 HE2 -0.15 -0.08 0.03 -0.04 2.99 2.76 1ndaA1 LYS 99 HE3 -0.23 0.11 0.08 -0.04 2.99 2.91 1ndaA1 ASP 100 H -0.10 0.60 -0.11 -0.55 8.40 8.24 1ndaA1 ASP 100 HA -0.24 -0.00 0.32 -0.75 4.63 3.95 1ndaA1 ASP 100 HB2 0.03 0.14 0.20 -0.04 2.71 3.04 1ndaA1 ASP 100 HB3 0.17 -0.06 0.05 -0.04 2.70 2.83 1ndaA1 GLU 101 H -0.04 0.32 -0.43 -0.55 8.60 7.91 1ndaA1 GLU 101 HA 0.01 0.01 0.36 -0.75 4.29 3.92 1ndaA1 GLU 101 HB2 -0.02 0.11 0.16 -0.04 2.09 2.30 1ndaA1 GLU 101 HB3 -0.04 0.18 0.19 -0.04 1.99 2.27 1ndaA1 GLU 101 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.28 1ndaA1 GLU 101 HG3 -0.03 -0.04 -0.15 -0.04 2.34 2.08 1ndaA1 ALA 102 H -0.07 0.58 -0.03 -0.55 8.40 8.34 1ndaA1 ALA 102 HA -0.06 -0.02 0.39 -0.75 4.34 3.90 1ndaA1 ALA 102 HB3 -0.09 0.02 0.13 -0.04 1.41 1.44 1ndaA1 VAL 103 H -0.14 0.70 -0.10 -0.55 8.24 8.15 1ndaA1 VAL 103 HA -0.10 -0.02 0.44 -0.75 4.13 3.69 1ndaA1 VAL 103 HB -0.52 0.11 0.10 -0.04 2.12 1.77 1ndaA1 VAL 103 HG13 -0.13 0.00 -0.04 -0.04 0.97 0.77 1ndaA1 VAL 103 HG23 -0.23 0.06 0.05 -0.04 0.95 0.78 1ndaA1 LEU 104 H 0.01 0.54 -0.24 -0.55 8.37 8.13 1ndaA1 LEU 104 HA 0.21 -0.06 0.34 -0.75 4.35 4.08 1ndaA1 LEU 104 HB2 0.22 0.02 0.13 -0.04 1.64 1.97 1ndaA1 LEU 104 HB3 0.07 0.21 0.25 -0.04 1.64 2.12 1ndaA1 LEU 104 HG 0.02 -0.05 -0.29 -0.04 1.64 1.27 1ndaA1 LEU 104 HD13 0.00 -0.02 0.07 -0.04 0.93 0.94 1ndaA1 LEU 104 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 1ndaA1 ASN 105 H -0.02 0.44 -0.26 -0.55 8.53 8.14 1ndaA1 ASN 105 HA -0.04 0.04 0.49 -0.75 4.76 4.50 1ndaA1 ASN 105 HB2 -0.06 0.10 0.15 -0.04 2.88 3.03 1ndaA1 ASN 105 HB3 -0.06 -0.05 0.08 -0.04 2.79 2.71 1ndaA1 ASN 105 HD21 -0.03 -0.03 -0.04 -0.04 7.03 6.90 1ndaA1 ASN 105 HD22 -0.04 -0.04 -0.00 -0.04 7.74 7.61 1ndaA1 ILE 106 H -0.07 0.43 -0.06 -0.55 8.25 8.00 1ndaA1 ILE 106 HA -0.26 0.00 0.37 -0.75 4.18 3.54 1ndaA1 ILE 106 HB -0.03 0.12 0.07 -0.04 1.89 2.01 1ndaA1 ILE 106 HG12 -0.08 0.29 0.26 -0.04 1.49 1.92 1ndaA1 ILE 106 HG13 -0.07 -0.09 0.06 -0.04 1.21 1.08 1ndaA1 ILE 106 HG23 -0.19 -0.04 0.02 -0.04 0.93 0.69 1ndaA1 ILE 106 HD13 -0.11 -0.04 0.03 -0.04 0.88 0.72 1ndaA1 ASN 107 H -0.00 0.38 -0.45 -0.55 8.53 7.91 1ndaA1 ASN 107 HA 0.12 0.01 0.32 -0.75 4.76 4.45 1ndaA1 ASN 107 HB2 0.04 0.37 0.23 -0.04 2.88 3.47 1ndaA1 ASN 107 HB3 0.01 0.06 0.04 -0.04 2.79 2.86 1ndaA1 ASN 107 HD21 0.11 -0.13 -0.12 -0.04 7.03 6.85 1ndaA1 ASN 107 HD22 0.13 0.08 -0.06 -0.04 7.74 7.85 1ndaA1 LYS 108 H -0.04 0.39 -0.03 -0.55 8.42 8.18 1ndaA1 LYS 108 HA -0.03 0.03 0.46 -0.75 4.32 4.03 1ndaA1 LYS 108 HB2 -0.04 0.05 0.25 -0.04 1.87 2.08 1ndaA1 LYS 108 HB3 -0.04 -0.05 0.01 -0.04 1.79 1.67 1ndaA1 LYS 108 HG2 -0.02 -0.04 0.07 -0.04 1.46 1.44 1ndaA1 LYS 108 HG3 -0.02 0.14 0.08 -0.04 1.46 1.62 1ndaA1 LYS 108 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1ndaA1 LYS 108 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 1ndaA1 LYS 108 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1ndaA1 LYS 108 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1ndaA1 SER 109 H -0.13 0.65 -0.14 -0.55 8.46 8.29 1ndaA1 SER 109 HA -0.08 0.03 0.47 -0.75 4.49 4.16 1ndaA1 SER 109 HB2 -0.20 -0.05 0.01 -0.04 3.95 3.67 1ndaA1 SER 109 HB3 -0.15 -0.00 0.06 -0.04 3.93 3.79 1ndaA1 TYR 110 H -0.15 0.46 -0.18 -0.55 8.29 7.87 1ndaA1 TYR 110 HA 0.02 0.01 0.48 -0.75 4.56 4.32 1ndaA1 TYR 110 HB2 -0.05 0.21 0.11 -0.04 3.06 3.29 1ndaA1 TYR 110 HB3 0.06 -0.09 -0.02 -0.04 2.98 2.89 1ndaA1 TYR 110 HD2 -0.03 0.04 -0.13 -0.04 7.15 6.99 1ndaA1 TYR 110 HE2 -0.06 -0.04 -0.05 -0.04 6.85 6.65 1ndaA1 GLU 111 H 0.04 0.38 -0.30 -0.55 8.60 8.17 1ndaA1 GLU 111 HA -0.02 -0.02 0.45 -0.75 4.29 3.95 1ndaA1 GLU 111 HB2 -0.03 0.09 0.22 -0.04 2.09 2.33 1ndaA1 GLU 111 HB3 -0.00 0.09 0.18 -0.04 1.99 2.21 1ndaA1 GLU 111 HG2 -0.09 -0.05 0.07 -0.04 2.34 2.23 1ndaA1 GLU 111 HG3 -0.04 -0.00 0.05 -0.04 2.34 2.31 1ndaA1 GLU 112 H 0.02 0.38 -0.05 -0.55 8.60 8.41 1ndaA1 GLU 112 HA 0.05 0.04 0.34 -0.75 4.29 3.96 1ndaA1 GLU 112 HB2 0.00 0.11 0.14 -0.04 2.09 2.29 1ndaA1 GLU 112 HB3 0.02 0.00 -0.18 -0.04 1.99 1.79 1ndaA1 GLU 112 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.27 1ndaA1 GLU 112 HG3 0.01 0.00 0.02 -0.04 2.34 2.34 1ndaA1 MET 113 H 0.08 0.47 -0.28 -0.55 8.47 8.19 1ndaA1 MET 113 HA 0.08 0.00 0.31 -0.75 4.52 4.16 1ndaA1 MET 113 HB2 0.02 0.01 0.10 -0.04 2.15 2.24 1ndaA1 MET 113 HB3 0.16 0.16 0.16 -0.04 2.03 2.48 1ndaA1 MET 113 HG2 0.19 0.02 -0.04 -0.04 2.63 2.76 1ndaA1 MET 113 HG3 -0.29 -0.05 -0.00 -0.04 2.56 2.18 1ndaA1 MET 113 HE3 -0.09 -0.02 -0.04 -0.04 2.10 1.91 1ndaA1 PHE 114 H 0.33 0.48 -0.24 -0.55 8.34 8.36 1ndaA1 PHE 114 HA 0.08 0.03 0.42 -0.75 4.62 4.40 1ndaA1 PHE 114 HB2 -0.01 0.19 0.20 -0.04 3.15 3.48 1ndaA1 PHE 114 HB3 0.02 -0.05 0.01 -0.04 3.06 2.99 1ndaA1 PHE 114 HD2 0.01 0.25 -0.13 -0.04 7.28 7.37 1ndaA1 PHE 114 HE2 -0.01 -0.04 -0.15 -0.04 7.38 7.14 1ndaA1 PHE 114 HZ 0.05 -0.12 -0.10 -0.04 7.32 7.12 1ndaA1 ARG 115 H 0.15 0.38 -0.17 -0.55 8.46 8.27 1ndaA1 ARG 115 HA 0.09 0.02 0.26 -0.75 4.34 3.94 1ndaA1 ARG 115 HB2 0.08 0.20 0.05 -0.04 1.90 2.19 1ndaA1 ARG 115 HB3 0.05 -0.03 0.08 -0.04 1.80 1.86 1ndaA1 ARG 115 HG2 0.04 0.00 0.10 -0.04 1.67 1.78 1ndaA1 ARG 115 HG3 0.04 -0.04 0.01 -0.04 1.67 1.64 1ndaA1 ARG 115 HD2 0.02 -0.04 0.02 -0.04 3.22 3.19 1ndaA1 ARG 115 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.12 1ndaA1 ASP 116 H 0.08 0.14 -0.80 -0.55 8.40 7.27 1ndaA1 ASP 116 HA 0.04 0.05 0.70 -0.75 4.63 4.67 1ndaA1 ASP 116 HB2 0.07 0.13 -0.13 -0.04 2.71 2.75 1ndaA1 ASP 116 HB3 0.06 -0.12 0.09 -0.04 2.70 2.69 1ndaA1 THR 117 H 0.04 0.35 0.07 -0.55 8.28 8.20 1ndaA1 THR 117 HA -0.02 0.06 0.93 -0.75 4.39 4.60 1ndaA1 THR 117 HB 0.00 0.13 0.23 -0.04 4.32 4.64 1ndaA1 THR 117 HG23 -0.31 -0.01 0.05 -0.04 1.22 0.91 1ndaA1 GLU 118 H -0.06 0.10 0.14 -0.55 8.60 8.23 1ndaA1 GLU 118 HA -0.01 0.08 0.69 -0.75 4.29 4.30 1ndaA1 GLU 118 HB2 -0.04 0.04 -0.02 -0.04 2.09 2.03 1ndaA1 GLU 118 HB3 -0.03 -0.01 0.13 -0.04 1.99 2.04 1ndaA1 GLU 118 HG2 -0.07 0.01 0.05 -0.04 2.34 2.29 1ndaA1 GLU 118 HG3 -0.08 -0.05 0.17 -0.04 2.34 2.33 1ndaA1 GLY 119 H 0.02 0.12 0.07 -0.55 8.43 8.09 1ndaA1 GLY 119 HA2 0.06 -0.09 0.47 -0.51 4.01 3.94 1ndaA1 GLY 119 HA3 -0.04 0.32 0.50 -0.51 4.01 4.29 1ndaA1 LEU 120 H -0.08 0.51 -0.47 -0.55 8.37 7.79 1ndaA1 LEU 120 HA -0.01 0.03 0.63 -0.75 4.35 4.24 1ndaA1 LEU 120 HB2 -0.15 0.11 0.09 -0.04 1.64 1.65 1ndaA1 LEU 120 HB3 -0.33 -0.05 -0.01 -0.04 1.64 1.21 1ndaA1 LEU 120 HG -0.22 0.02 -0.05 -0.04 1.64 1.35 1ndaA1 LEU 120 HD13 -0.58 -0.01 -0.14 -0.04 0.93 0.16 1ndaA1 LEU 120 HD23 -0.09 -0.05 -0.18 -0.04 0.89 0.53 1ndaA1 GLU 121 H 0.08 0.62 0.43 -0.55 8.60 9.19 1ndaA1 GLU 121 HA 0.22 0.11 0.22 -0.75 4.29 4.09 1ndaA1 GLU 121 HB2 -0.30 -0.04 -0.00 -0.04 2.09 1.71 1ndaA1 GLU 121 HB3 0.03 0.11 0.17 -0.04 1.99 2.26 1ndaA1 GLU 121 HG2 0.13 0.25 -0.08 -0.04 2.34 2.60 1ndaA1 GLU 121 HG3 -0.03 -0.12 -0.01 -0.04 2.34 2.14 1ndaA1 PHE 122 H -0.08 0.23 0.14 -0.55 8.34 8.07 1ndaA1 PHE 122 HA -0.36 0.32 0.85 -0.75 4.62 4.68 1ndaA1 PHE 122 HB2 -1.48 -0.03 -0.04 -0.04 3.15 1.56 1ndaA1 PHE 122 HB3 -0.50 0.02 0.11 -0.04 3.06 2.65 1ndaA1 PHE 122 HD2 -0.41 -0.02 -0.17 -0.04 7.28 6.64 1ndaA1 PHE 122 HE2 -0.18 -0.09 -0.15 -0.04 7.38 6.91 1ndaA1 PHE 122 HZ -0.16 0.14 -0.07 -0.04 7.32 7.18 1ndaA1 PHE 123 H -0.55 0.65 0.40 -0.55 8.34 8.28 1ndaA1 PHE 123 HA -0.25 0.19 0.95 -0.75 4.62 4.76 1ndaA1 PHE 123 HB2 -0.26 -0.10 0.03 -0.04 3.15 2.77 1ndaA1 PHE 123 HB3 -0.17 0.08 -0.05 -0.04 3.06 2.87 1ndaA1 PHE 123 HD2 -0.13 -0.01 -0.09 -0.04 7.28 7.01 1ndaA1 PHE 123 HE2 -0.19 -0.00 -0.07 -0.04 7.38 7.08 1ndaA1 PHE 123 HZ 0.21 0.04 -0.09 -0.04 7.32 7.44 1ndaA1 LEU 124 H -0.13 0.20 0.07 -0.55 8.37 7.95 1ndaA1 LEU 124 HA -0.36 0.22 0.72 -0.75 4.35 4.18 1ndaA1 LEU 124 HB2 0.05 -0.03 0.07 -0.04 1.64 1.69 1ndaA1 LEU 124 HB3 0.00 0.01 0.12 -0.04 1.64 1.73 1ndaA1 LEU 124 HG -0.01 0.19 -0.12 -0.04 1.64 1.67 1ndaA1 LEU 124 HD13 0.25 -0.05 -0.19 -0.04 0.93 0.90 1ndaA1 LEU 124 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.87 1ndaA1 GLY 125 H -0.25 0.36 -0.08 -0.55 8.43 7.92 1ndaA1 GLY 125 HA2 0.00 0.09 0.16 -0.51 4.01 3.76 1ndaA1 GLY 125 HA3 -0.02 0.17 0.44 -0.51 4.01 4.09 1ndaA1 TRP 126 H 0.23 0.53 -0.03 -0.55 7.97 8.15 1ndaA1 TRP 126 HA -0.12 0.02 0.86 -0.75 4.62 4.63 1ndaA1 TRP 126 HB2 -0.11 0.13 -0.20 -0.04 3.23 3.01 1ndaA1 TRP 126 HB3 -0.11 0.08 -0.18 -0.04 3.23 2.97 1ndaA1 TRP 126 HD1 -0.16 0.12 -0.45 -0.04 7.22 6.69 1ndaA1 TRP 126 HE1 -0.58 0.08 -0.11 -0.04 10.20 9.56 1ndaA1 TRP 126 HE3 -0.15 0.10 -0.05 -0.04 7.59 7.44 1ndaA1 TRP 126 HZ2 -1.46 0.03 -0.04 -0.04 7.44 5.93 1ndaA1 TRP 126 HZ3 -0.22 -0.02 -0.00 -0.04 7.13 6.84 1ndaA1 TRP 126 HH2 -0.29 0.01 0.00 -0.04 7.19 6.87 1ndaA1 GLY 127 H 0.01 0.04 0.01 -0.55 8.43 7.94 1ndaA1 GLY 127 HA2 0.01 0.27 0.45 -0.51 4.01 4.23 1ndaA1 GLY 127 HA3 0.00 -0.10 0.23 -0.51 4.01 3.63 1ndaA1 SER 128 H 0.01 0.51 0.33 -0.55 8.46 8.76 1ndaA1 SER 128 HA 0.02 0.19 0.89 -0.75 4.49 4.84 1ndaA1 SER 128 HB2 -0.00 -0.11 -0.04 -0.04 3.95 3.76 1ndaA1 SER 128 HB3 0.00 0.02 -0.01 -0.04 3.93 3.89 1ndaA1 LEU 129 H 0.01 0.62 0.19 -0.55 8.37 8.64 1ndaA1 LEU 129 HA 0.00 0.06 0.80 -0.75 4.35 4.46 1ndaA1 LEU 129 HB2 0.01 0.20 0.12 -0.04 1.64 1.93 1ndaA1 LEU 129 HB3 -0.00 0.04 0.00 -0.04 1.64 1.64 1ndaA1 LEU 129 HG -0.00 0.15 -0.08 -0.04 1.64 1.66 1ndaA1 LEU 129 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.88 1ndaA1 LEU 129 HD23 0.00 -0.04 -0.08 -0.04 0.89 0.73 1ndaA1 GLU 130 H -0.00 0.40 0.29 -0.55 8.60 8.73 1ndaA1 GLU 130 HA -0.01 0.17 0.92 -0.75 4.29 4.62 1ndaA1 GLU 130 HB2 -0.01 -0.06 -0.05 -0.04 2.09 1.92 1ndaA1 GLU 130 HB3 -0.01 -0.03 -0.04 -0.04 1.99 1.88 1ndaA1 GLU 130 HG2 -0.01 0.02 0.02 -0.04 2.34 2.33 1ndaA1 GLU 130 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 1ndaA1 SER 131 H -0.00 0.40 0.24 -0.55 8.46 8.55 1ndaA1 SER 131 HA -0.01 0.43 0.61 -0.75 4.49 4.77 1ndaA1 SER 131 HB2 -0.01 0.05 0.17 -0.04 3.95 4.12 1ndaA1 SER 131 HB3 -0.00 0.06 -0.26 -0.04 3.93 3.68 1ndaA1 LYS 132 H -0.01 0.21 0.17 -0.55 8.42 8.24 1ndaA1 LYS 132 HA -0.02 0.05 0.50 -0.75 4.32 4.10 1ndaA1 LYS 132 HB2 -0.02 0.07 0.18 -0.04 1.87 2.06 1ndaA1 LYS 132 HB3 -0.01 -0.02 0.09 -0.04 1.79 1.81 1ndaA1 LYS 132 HG2 -0.02 0.03 -0.02 -0.04 1.46 1.41 1ndaA1 LYS 132 HG3 -0.03 -0.05 0.06 -0.04 1.46 1.40 1ndaA1 LYS 132 HD2 -0.02 0.00 0.01 -0.04 1.69 1.65 1ndaA1 LYS 132 HD3 -0.01 0.04 -0.08 -0.04 1.68 1.59 1ndaA1 LYS 132 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.97 1ndaA1 LYS 132 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 1ndaA1 ASN 133 H 0.00 -0.06 -0.31 -0.55 8.53 7.62 1ndaA1 ASN 133 HA 0.02 0.11 0.00 -0.75 4.76 4.13 1ndaA1 ASN 133 HB2 0.03 0.35 0.21 -0.04 2.88 3.43 1ndaA1 ASN 133 HB3 0.02 0.16 0.01 -0.04 2.79 2.93 1ndaA1 ASN 133 HD21 0.01 -0.09 -0.00 -0.04 7.03 6.90 1ndaA1 ASN 133 HD22 0.02 0.18 0.14 -0.04 7.74 8.03 1ndaA1 VAL 134 H 0.00 0.09 0.02 -0.55 8.24 7.80 1ndaA1 VAL 134 HA 0.02 0.35 0.38 -0.75 4.13 4.13 1ndaA1 VAL 134 HB 0.00 0.07 0.10 -0.04 2.12 2.25 1ndaA1 VAL 134 HG13 -0.00 -0.05 -0.06 -0.04 0.97 0.82 1ndaA1 VAL 134 HG23 -0.01 0.01 -0.22 -0.04 0.95 0.69 1ndaA1 VAL 135 H -0.00 0.74 0.18 -0.55 8.24 8.61 1ndaA1 VAL 135 HA -0.01 0.09 0.85 -0.75 4.13 4.31 1ndaA1 VAL 135 HB 0.00 0.01 -0.00 -0.04 2.12 2.10 1ndaA1 VAL 135 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.82 1ndaA1 VAL 135 HG23 -0.02 0.03 -0.21 -0.04 0.95 0.71 1ndaA1 ASN 136 H -0.02 0.43 0.18 -0.55 8.53 8.58 1ndaA1 ASN 136 HA -0.05 0.16 0.91 -0.75 4.76 5.03 1ndaA1 ASN 136 HB2 -0.02 -0.02 0.03 -0.04 2.88 2.83 1ndaA1 ASN 136 HB3 -0.03 0.07 0.01 -0.04 2.79 2.81 1ndaA1 ASN 136 HD21 -0.01 0.00 -0.06 -0.04 7.03 6.91 1ndaA1 ASN 136 HD22 -0.01 0.03 -0.07 -0.04 7.74 7.65 1ndaA1 VAL 137 H -0.10 0.32 -0.05 -0.55 8.24 7.86 1ndaA1 VAL 137 HA -0.03 0.10 0.55 -0.75 4.13 3.99 1ndaA1 VAL 137 HB -0.12 -0.02 -0.03 -0.04 2.12 1.90 1ndaA1 VAL 137 HG13 -0.02 -0.01 -0.31 -0.04 0.97 0.59 1ndaA1 VAL 137 HG23 -0.18 -0.02 -0.22 -0.04 0.95 0.49 1ndaA1 ARG 138 H 0.04 0.55 -0.08 -0.55 8.46 8.42 1ndaA1 ARG 138 HA 0.00 0.05 0.85 -0.75 4.34 4.49 1ndaA1 ARG 138 HB2 0.00 -0.02 -0.02 -0.04 1.90 1.82 1ndaA1 ARG 138 HB3 0.02 0.12 -0.03 -0.04 1.80 1.87 1ndaA1 ARG 138 HG2 -0.03 -0.41 -0.22 -0.04 1.67 0.97 1ndaA1 ARG 138 HG3 -0.02 0.08 -0.43 -0.04 1.67 1.26 1ndaA1 ARG 138 HD2 -0.07 0.11 -0.27 -0.04 3.22 2.94 1ndaA1 ARG 138 HD3 -0.05 0.07 -0.24 -0.04 3.22 2.95 1ndaA1 GLU 139 H 0.00 0.34 -0.03 -0.55 8.60 8.37 1ndaA1 GLU 139 HA 0.08 0.18 0.68 -0.75 4.29 4.48 1ndaA1 GLU 139 HB2 0.04 -0.03 0.10 -0.04 2.09 2.16 1ndaA1 GLU 139 HB3 0.02 0.13 -0.00 -0.04 1.99 2.09 1ndaA1 GLU 139 HG2 -0.01 0.09 0.01 -0.04 2.34 2.38 1ndaA1 GLU 139 HG3 -0.01 -0.02 -0.28 -0.04 2.34 1.98 1ndaA1 SER 140 H -0.07 0.22 -0.13 -0.55 8.46 7.94 1ndaA1 SER 140 HA -0.37 0.16 0.35 -0.75 4.49 3.88 1ndaA1 SER 140 HB2 -0.22 -0.02 0.17 -0.04 3.95 3.84 1ndaA1 SER 140 HB3 -0.10 0.04 -0.25 -0.04 3.93 3.58 1ndaA1 ALA 141 H -1.09 0.12 0.09 -0.55 8.40 6.98 1ndaA1 ALA 141 HA -0.97 0.12 0.44 -0.75 4.34 3.17 1ndaA1 ALA 141 HB3 -1.01 -0.01 0.10 -0.04 1.41 0.45 1ndaA1 ASP 142 H -0.34 0.00 -0.07 -0.55 8.40 7.44 1ndaA1 ASP 142 HA -0.16 0.14 0.37 -0.75 4.63 4.22 1ndaA1 ASP 142 HB2 -0.14 0.06 0.10 -0.04 2.71 2.68 1ndaA1 ASP 142 HB3 -0.15 -0.03 0.12 -0.04 2.70 2.60 1ndaA1 PRO 143 HA -0.06 0.16 0.28 -0.51 4.44 4.30 1ndaA1 PRO 143 HB2 -0.04 0.03 0.07 -0.04 2.28 2.31 1ndaA1 PRO 143 HB3 -0.05 0.08 0.10 -0.04 2.02 2.11 1ndaA1 PRO 143 HG2 -0.05 0.02 -0.05 -0.04 2.03 1.90 1ndaA1 PRO 143 HG3 -0.05 0.02 0.06 -0.04 2.03 2.01 1ndaA1 PRO 143 HD2 -0.08 0.00 0.16 -0.04 3.68 3.71 1ndaA1 PRO 143 HD3 -0.10 0.21 0.22 -0.04 3.65 3.94 1ndaA1 ALA 144 H -0.07 -0.09 -0.66 -0.55 8.40 7.03 1ndaA1 ALA 144 HA -0.04 0.16 0.75 -0.75 4.34 4.47 1ndaA1 ALA 144 HB3 -0.04 -0.02 0.01 -0.04 1.41 1.32 1ndaA1 SER 145 H -0.07 0.27 -0.12 -0.55 8.46 7.98 1ndaA1 SER 145 HA -0.04 -0.01 0.17 -0.75 4.49 3.86 1ndaA1 SER 145 HB2 -0.05 -0.05 -0.01 -0.04 3.95 3.80 1ndaA1 SER 145 HB3 -0.09 -0.09 0.06 -0.04 3.93 3.77 1ndaA1 ALA 146 H -0.02 0.05 0.10 -0.55 8.40 7.98 1ndaA1 ALA 146 HA -0.01 0.07 0.31 -0.75 4.34 3.96 1ndaA1 ALA 146 HB3 -0.00 0.03 0.08 -0.04 1.41 1.47 1ndaA1 VAL 147 H -0.01 0.13 0.21 -0.55 8.24 8.01 1ndaA1 VAL 147 HA -0.01 0.05 0.77 -0.75 4.13 4.18 1ndaA1 VAL 147 HB -0.02 -0.03 0.15 -0.04 2.12 2.18 1ndaA1 VAL 147 HG13 -0.03 0.03 -0.12 -0.04 0.97 0.81 1ndaA1 VAL 147 HG23 -0.02 0.02 0.04 -0.04 0.95 0.95 1ndaA1 LYS 148 H -0.02 0.80 0.35 -0.55 8.42 9.00 1ndaA1 LYS 148 HA -0.01 0.12 0.60 -0.75 4.32 4.28 1ndaA1 LYS 148 HB2 0.01 -0.04 0.16 -0.04 1.87 1.96 1ndaA1 LYS 148 HB3 0.01 -0.02 -0.07 -0.04 1.79 1.67 1ndaA1 LYS 148 HG2 0.01 -0.06 -0.43 -0.04 1.46 0.94 1ndaA1 LYS 148 HG3 -0.00 0.04 -0.23 -0.04 1.46 1.22 1ndaA1 LYS 148 HD2 0.03 -0.08 -0.10 -0.04 1.69 1.50 1ndaA1 LYS 148 HD3 0.04 0.08 -0.15 -0.04 1.68 1.61 1ndaA1 LYS 148 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 1ndaA1 LYS 148 HE3 0.03 -0.07 0.02 -0.04 2.99 2.93 1ndaA1 GLU 149 H -0.04 0.14 0.02 -0.55 8.60 8.17 1ndaA1 GLU 149 HA -0.08 0.04 0.28 -0.75 4.29 3.78 1ndaA1 GLU 149 HB2 -0.13 0.26 -0.17 -0.04 2.09 2.01 1ndaA1 GLU 149 HB3 -0.24 -0.20 -0.08 -0.04 1.99 1.43 1ndaA1 GLU 149 HG2 -0.69 -0.05 -0.06 -0.04 2.34 1.50 1ndaA1 GLU 149 HG3 -0.21 0.01 0.01 -0.04 2.34 2.10 1ndaA1 ARG 150 H -0.07 0.29 0.09 -0.55 8.46 8.21 1ndaA1 ARG 150 HA -0.06 0.16 0.61 -0.75 4.34 4.29 1ndaA1 ARG 150 HB2 -0.03 -0.02 0.11 -0.04 1.90 1.93 1ndaA1 ARG 150 HB3 -0.02 0.02 -0.05 -0.04 1.80 1.70 1ndaA1 ARG 150 HG2 -0.02 -0.01 -0.05 -0.04 1.67 1.54 1ndaA1 ARG 150 HG3 -0.03 0.01 -0.05 -0.04 1.67 1.56 1ndaA1 ARG 150 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.12 1ndaA1 ARG 150 HD3 -0.02 -0.00 -0.04 -0.04 3.22 3.12 1ndaA1 LEU 151 H -0.08 0.77 0.17 -0.55 8.37 8.69 1ndaA1 LEU 151 HA 0.03 0.19 0.94 -0.75 4.35 4.76 1ndaA1 LEU 151 HB2 -0.03 -0.06 0.09 -0.04 1.64 1.60 1ndaA1 LEU 151 HB3 0.14 0.10 -0.03 -0.04 1.64 1.81 1ndaA1 LEU 151 HG -0.27 -0.01 -0.08 -0.04 1.64 1.24 1ndaA1 LEU 151 HD13 -0.62 -0.00 -0.19 -0.04 0.93 0.09 1ndaA1 LEU 151 HD23 -0.27 -0.02 -0.20 -0.04 0.89 0.36 1ndaA1 GLU 152 H 0.05 0.22 0.07 -0.55 8.60 8.39 1ndaA1 GLU 152 HA 0.04 0.19 0.88 -0.75 4.29 4.64 1ndaA1 GLU 152 HB2 0.01 0.02 0.12 -0.04 2.09 2.21 1ndaA1 GLU 152 HB3 0.02 0.07 0.02 -0.04 1.99 2.05 1ndaA1 GLU 152 HG2 0.01 0.02 0.06 -0.04 2.34 2.39 1ndaA1 GLU 152 HG3 0.00 -0.05 -0.02 -0.04 2.34 2.24 1ndaA1 THR 153 H 0.06 0.58 0.22 -0.55 8.28 8.58 1ndaA1 THR 153 HA 0.13 0.23 0.79 -0.75 4.39 4.79 1ndaA1 THR 153 HB 0.18 -0.04 -0.59 -0.04 4.32 3.83 1ndaA1 THR 153 HG23 0.08 -0.01 -0.41 -0.04 1.22 0.83 1ndaA1 GLU 154 H 0.12 0.43 0.27 -0.55 8.60 8.87 1ndaA1 GLU 154 HA 0.05 0.12 0.90 -0.75 4.29 4.61 1ndaA1 GLU 154 HB2 0.11 0.05 0.23 -0.04 2.09 2.44 1ndaA1 GLU 154 HB3 0.06 -0.02 0.15 -0.04 1.99 2.14 1ndaA1 GLU 154 HG2 0.06 -0.00 -0.10 -0.04 2.34 2.26 1ndaA1 GLU 154 HG3 0.06 -0.01 0.01 -0.04 2.34 2.35 1ndaA1 ASN 155 H 0.14 0.12 -0.00 -0.55 8.53 8.24 1ndaA1 ASN 155 HA 0.09 0.34 0.91 -0.75 4.76 5.35 1ndaA1 ASN 155 HB2 0.26 0.05 0.16 -0.04 2.88 3.30 1ndaA1 ASN 155 HB3 0.29 -0.06 -0.01 -0.04 2.79 2.98 1ndaA1 ASN 155 HD21 0.06 -0.03 0.02 -0.04 7.03 7.04 1ndaA1 ASN 155 HD22 0.18 0.07 0.17 -0.04 7.74 8.11 1ndaA1 ILE 156 H 0.08 0.69 0.36 -0.55 8.25 8.84 1ndaA1 ILE 156 HA 0.10 0.09 1.00 -0.75 4.18 4.62 1ndaA1 ILE 156 HB 0.02 -0.04 0.08 -0.04 1.89 1.91 1ndaA1 ILE 156 HG12 0.05 0.01 -0.28 -0.04 1.49 1.23 1ndaA1 ILE 156 HG13 0.04 0.03 -0.46 -0.04 1.21 0.78 1ndaA1 ILE 156 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 1ndaA1 ILE 156 HD13 0.01 -0.03 -0.24 -0.04 0.88 0.59 1ndaA1 LEU 157 H 0.11 0.48 0.12 -0.55 8.37 8.53 1ndaA1 LEU 157 HA 0.17 0.30 0.98 -0.75 4.35 5.05 1ndaA1 LEU 157 HB2 0.17 0.09 -0.11 -0.04 1.64 1.75 1ndaA1 LEU 157 HB3 0.11 -0.07 0.02 -0.04 1.64 1.66 1ndaA1 LEU 157 HG 0.10 -0.14 -0.35 -0.04 1.64 1.21 1ndaA1 LEU 157 HD13 0.14 0.05 -0.25 -0.04 0.93 0.83 1ndaA1 LEU 157 HD23 0.09 0.01 -0.14 -0.04 0.89 0.81 1ndaA1 LEU 158 H 0.09 0.76 0.31 -0.55 8.37 8.99 1ndaA1 LEU 158 HA 0.05 0.10 0.87 -0.75 4.35 4.61 1ndaA1 LEU 158 HB2 0.06 0.09 0.24 -0.04 1.64 1.98 1ndaA1 LEU 158 HB3 0.05 -0.12 0.07 -0.04 1.64 1.60 1ndaA1 LEU 158 HG 0.03 0.01 -0.00 -0.04 1.64 1.64 1ndaA1 LEU 158 HD13 0.04 0.05 -0.19 -0.04 0.93 0.78 1ndaA1 LEU 158 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 1ndaA1 ALA 159 H 0.05 0.59 0.17 -0.55 8.40 8.66 1ndaA1 ALA 159 HA 0.06 0.10 0.90 -0.75 4.34 4.65 1ndaA1 ALA 159 HB3 0.06 -0.00 0.01 -0.04 1.41 1.44 1ndaA1 SER 160 H 0.06 0.17 -0.03 -0.55 8.46 8.11 1ndaA1 SER 160 HA 0.04 0.16 0.57 -0.75 4.49 4.50 1ndaA1 SER 160 HB2 0.06 0.05 0.09 -0.04 3.95 4.11 1ndaA1 SER 160 HB3 0.04 0.08 0.05 -0.04 3.93 4.06 1ndaA1 GLY 161 H 0.07 -0.03 -0.19 -0.55 8.43 7.74 1ndaA1 GLY 161 HA2 0.09 -0.20 0.32 -0.51 4.01 3.71 1ndaA1 GLY 161 HA3 0.11 0.11 0.45 -0.51 4.01 4.17 1ndaA1 SER 162 H 0.17 0.29 0.23 -0.55 8.46 8.61 1ndaA1 SER 162 HA 0.19 0.08 0.64 -0.75 4.49 4.64 1ndaA1 SER 162 HB2 0.13 0.09 -0.38 -0.04 3.95 3.74 1ndaA1 SER 162 HB3 0.10 0.05 -0.46 -0.04 3.93 3.58 1ndaA1 TRP 163 H 0.33 0.67 0.22 -0.55 7.97 8.64 1ndaA1 TRP 163 HA 0.09 0.18 1.07 -0.75 4.62 5.20 1ndaA1 TRP 163 HB2 0.10 -0.04 0.08 -0.04 3.23 3.34 1ndaA1 TRP 163 HB3 0.10 0.20 0.04 -0.04 3.23 3.53 1ndaA1 TRP 163 HD1 0.11 -0.06 -0.15 -0.04 7.22 7.08 1ndaA1 TRP 163 HE1 0.17 -0.00 0.07 -0.04 10.20 10.40 1ndaA1 TRP 163 HE3 0.09 0.09 0.04 -0.04 7.59 7.77 1ndaA1 TRP 163 HZ2 0.34 0.08 0.03 -0.04 7.44 7.85 1ndaA1 TRP 163 HZ3 0.08 0.02 0.01 -0.04 7.13 7.20 1ndaA1 TRP 163 HH2 0.20 0.05 0.02 -0.04 7.19 7.41 1ndaA1 PRO 164 HA -0.01 0.16 0.74 -0.51 4.44 4.82 1ndaA1 PRO 164 HB2 -0.13 0.11 -0.02 -0.04 2.28 2.20 1ndaA1 PRO 164 HB3 -0.20 -0.06 0.24 -0.04 2.02 1.96 1ndaA1 PRO 164 HG2 -0.77 0.09 0.13 -0.04 2.03 1.44 1ndaA1 PRO 164 HG3 -0.70 -0.10 0.16 -0.04 2.03 1.35 1ndaA1 PRO 164 HD2 -1.77 0.12 0.31 -0.04 3.68 2.30 1ndaA1 PRO 164 HD3 -0.57 0.09 0.19 -0.04 3.65 3.32 1ndaA1 HIS 165 H 0.12 0.61 0.18 -0.55 8.41 8.77 1ndaA1 HIS 165 HA 0.10 0.18 0.84 -0.75 4.63 5.00 1ndaA1 HIS 165 HB2 0.08 -0.02 -0.29 -0.04 3.26 2.98 1ndaA1 HIS 165 HB3 0.05 -0.15 -0.12 -0.04 3.20 2.94 1ndaA1 HIS 165 HD2 0.05 -0.03 -0.25 -0.04 6.97 6.70 1ndaA1 HIS 165 HE1 0.05 0.01 -0.04 -0.04 7.75 7.73 1ndaA1 MET 166 H -0.12 0.21 0.07 -0.55 8.47 8.09 1ndaA1 MET 166 HA -0.17 0.13 0.89 -0.75 4.52 4.61 1ndaA1 MET 166 HB2 -0.03 -0.02 0.05 -0.04 2.15 2.11 1ndaA1 MET 166 HB3 -0.06 0.11 0.04 -0.04 2.03 2.08 1ndaA1 MET 166 HG2 0.03 -0.07 -0.23 -0.04 2.63 2.32 1ndaA1 MET 166 HG3 0.03 0.04 -0.06 -0.04 2.56 2.54 1ndaA1 MET 166 HE3 -0.03 0.00 -0.09 -0.04 2.10 1.94 1ndaA1 PRO 167 HA -0.09 0.08 0.50 -0.51 4.44 4.42 1ndaA1 PRO 167 HB2 -0.02 0.09 -0.08 -0.04 2.28 2.22 1ndaA1 PRO 167 HB3 -0.03 0.02 0.04 -0.04 2.02 2.01 1ndaA1 PRO 167 HG2 -0.04 0.02 -0.05 -0.04 2.03 1.92 1ndaA1 PRO 167 HG3 -0.04 0.02 0.01 -0.04 2.03 1.98 1ndaA1 PRO 167 HD2 -0.09 0.11 0.21 -0.04 3.68 3.88 1ndaA1 PRO 167 HD3 -0.11 0.09 0.14 -0.04 3.65 3.72 1ndaA1 ASN 168 H 0.01 0.15 0.08 -0.55 8.53 8.22 1ndaA1 ASN 168 HA -0.00 0.16 0.90 -0.75 4.76 5.06 1ndaA1 ASN 168 HB2 0.03 -0.01 0.10 -0.04 2.88 2.96 1ndaA1 ASN 168 HB3 0.02 0.01 0.19 -0.04 2.79 2.97 1ndaA1 ASN 168 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.97 1ndaA1 ASN 168 HD22 0.02 -0.00 -0.01 -0.04 7.74 7.71 1ndaA1 ILE 169 H -0.01 0.25 -0.01 -0.55 8.25 7.93 1ndaA1 ILE 169 HA 0.00 0.32 0.68 -0.75 4.18 4.43 1ndaA1 ILE 169 HB -0.02 -0.05 -0.20 -0.04 1.89 1.58 1ndaA1 ILE 169 HG12 -0.00 0.23 -0.25 -0.04 1.49 1.43 1ndaA1 ILE 169 HG13 -0.00 -0.06 -0.45 -0.04 1.21 0.66 1ndaA1 ILE 169 HG23 -0.01 -0.00 -0.47 -0.04 0.93 0.41 1ndaA1 ILE 169 HD13 -0.02 0.02 -0.30 -0.04 0.88 0.55 1ndaA1 PRO 170 HA 0.01 0.01 0.66 -0.51 4.44 4.62 1ndaA1 PRO 170 HB2 0.01 -0.07 0.25 -0.04 2.28 2.43 1ndaA1 PRO 170 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1ndaA1 PRO 170 HG2 0.01 0.13 0.17 -0.04 2.03 2.29 1ndaA1 PRO 170 HG3 0.01 0.02 0.12 -0.04 2.03 2.14 1ndaA1 PRO 170 HD2 0.00 0.31 0.33 -0.04 3.68 4.28 1ndaA1 PRO 170 HD3 0.01 0.13 0.02 -0.04 3.65 3.76 1ndaA1 GLY 171 H 0.00 0.15 0.25 -0.55 8.43 8.29 1ndaA1 GLY 171 HA2 0.03 -0.05 0.35 -0.51 4.01 3.83 1ndaA1 GLY 171 HA3 0.16 0.86 0.75 -0.51 4.01 5.26 1ndaA1 ILE 172 H -0.02 0.44 -0.03 -0.55 8.25 8.09 1ndaA1 ILE 172 HA -0.01 0.03 0.22 -0.75 4.18 3.67 1ndaA1 ILE 172 HB -0.02 -0.04 0.15 -0.04 1.89 1.94 1ndaA1 ILE 172 HG12 -0.03 0.25 0.05 -0.04 1.49 1.72 1ndaA1 ILE 172 HG13 -0.03 0.01 0.04 -0.04 1.21 1.19 1ndaA1 ILE 172 HG23 -0.03 0.01 -0.04 -0.04 0.93 0.83 1ndaA1 ILE 172 HD13 -0.04 -0.04 -0.00 -0.04 0.88 0.76 1ndaA1 GLU 173 H -0.14 -0.05 -0.52 -0.55 8.60 7.34 1ndaA1 GLU 173 HA -0.09 0.07 0.30 -0.75 4.29 3.81 1ndaA1 GLU 173 HB2 -0.59 0.03 -0.02 -0.04 2.09 1.47 1ndaA1 GLU 173 HB3 -0.19 0.04 0.06 -0.04 1.99 1.86 1ndaA1 GLU 173 HG2 -0.11 0.04 0.04 -0.04 2.34 2.26 1ndaA1 GLU 173 HG3 -0.10 -0.04 0.04 -0.04 2.34 2.20 1ndaA1 HIS 174 H -0.13 0.62 -0.24 -0.55 8.41 8.12 1ndaA1 HIS 174 HA -0.00 0.13 0.51 -0.75 4.63 4.51 1ndaA1 HIS 174 HB2 -0.02 0.02 -0.04 -0.04 3.26 3.18 1ndaA1 HIS 174 HB3 -0.01 0.02 0.09 -0.04 3.20 3.25 1ndaA1 HIS 174 HD2 -0.00 0.06 -0.05 -0.04 6.97 6.94 1ndaA1 HIS 174 HE1 -0.01 -0.03 0.08 -0.04 7.75 7.75 1ndaA1 CYS 175 H 0.00 0.41 -0.33 -0.55 8.50 8.04 1ndaA1 CYS 175 HA -0.01 0.16 0.94 -0.75 4.58 4.91 1ndaA1 CYS 175 HB2 -0.03 0.06 0.05 -0.04 2.97 3.02 1ndaA1 CYS 175 HB3 -0.04 -0.09 0.01 -0.04 2.97 2.80 1ndaA1 ILE 176 H -0.06 0.55 0.41 -0.55 8.25 8.60 1ndaA1 ILE 176 HA -0.04 0.23 0.90 -0.75 4.18 4.52 1ndaA1 ILE 176 HB -0.07 -0.22 0.19 -0.04 1.89 1.75 1ndaA1 ILE 176 HG12 -0.08 0.13 -0.02 -0.04 1.49 1.48 1ndaA1 ILE 176 HG13 -0.11 -0.09 -0.12 -0.04 1.21 0.85 1ndaA1 ILE 176 HG23 -0.02 0.05 -0.08 -0.04 0.93 0.84 1ndaA1 ILE 176 HD13 -0.06 -0.00 -0.07 -0.04 0.88 0.70 1ndaA1 SER 177 H -0.15 0.07 0.17 -0.55 8.46 8.00 1ndaA1 SER 177 HA -0.16 0.36 0.86 -0.75 4.49 4.79 1ndaA1 SER 177 HB2 -0.26 -0.10 0.24 -0.04 3.95 3.80 1ndaA1 SER 177 HB3 -0.17 0.17 -0.08 -0.04 3.93 3.81 1ndaA1 SER 178 H -0.23 0.20 0.18 -0.55 8.46 8.07 1ndaA1 SER 178 HA -0.58 0.13 0.57 -0.75 4.49 3.85 1ndaA1 SER 178 HB2 0.03 0.12 0.12 -0.04 3.95 4.18 1ndaA1 SER 178 HB3 -0.07 0.02 0.14 -0.04 3.93 3.97 1ndaA1 ASN 179 H -0.27 0.06 -0.01 -0.55 8.53 7.77 1ndaA1 ASN 179 HA 0.13 0.11 0.14 -0.75 4.76 4.38 1ndaA1 ASN 179 HB2 -0.66 -0.05 0.09 -0.04 2.88 2.21 1ndaA1 ASN 179 HB3 -1.09 0.08 -0.09 -0.04 2.79 1.66 1ndaA1 ASN 179 HD21 -1.22 0.00 0.07 -0.04 7.03 5.84 1ndaA1 ASN 179 HD22 -1.02 0.07 0.01 -0.04 7.74 6.76 1ndaA1 GLU 180 H -0.27 -0.02 -0.13 -0.55 8.60 7.63 1ndaA1 GLU 180 HA 0.21 0.15 0.44 -0.75 4.29 4.33 1ndaA1 GLU 180 HB2 0.02 0.09 -0.00 -0.04 2.09 2.16 1ndaA1 GLU 180 HB3 0.07 0.09 0.09 -0.04 1.99 2.20 1ndaA1 GLU 180 HG2 -0.19 -0.24 0.15 -0.04 2.34 2.02 1ndaA1 GLU 180 HG3 -0.07 0.05 0.16 -0.04 2.34 2.44 1ndaA1 ALA 181 H -0.21 0.33 -0.30 -0.55 8.40 7.68 1ndaA1 ALA 181 HA 0.04 0.03 0.35 -0.75 4.34 4.01 1ndaA1 ALA 181 HB3 -0.66 0.05 0.13 -0.04 1.41 0.89 1ndaA1 PHE 182 H 0.03 0.31 -0.42 -0.55 8.34 7.71 1ndaA1 PHE 182 HA -0.07 0.06 0.33 -0.75 4.62 4.18 1ndaA1 PHE 182 HB2 -0.34 0.14 0.01 -0.04 3.15 2.93 1ndaA1 PHE 182 HB3 -0.51 0.01 0.06 -0.04 3.06 2.58 1ndaA1 PHE 182 HD2 -0.09 0.05 -0.15 -0.04 7.28 7.05 1ndaA1 PHE 182 HE2 -0.04 -0.06 -0.24 -0.04 7.38 7.00 1ndaA1 PHE 182 HZ 0.09 -0.08 -0.17 -0.04 7.32 7.12 1ndaA1 TYR 183 H 0.19 0.39 -0.50 -0.55 8.29 7.83 1ndaA1 TYR 183 HA 0.17 0.22 0.87 -0.75 4.56 5.06 1ndaA1 TYR 183 HB2 0.27 0.01 0.07 -0.04 3.06 3.37 1ndaA1 TYR 183 HB3 0.18 -0.02 0.15 -0.04 2.98 3.25 1ndaA1 TYR 183 HD2 0.33 0.05 -0.00 -0.04 7.15 7.49 1ndaA1 TYR 183 HE2 0.39 -0.04 -0.06 -0.04 6.85 7.10 1ndaA1 LEU 184 H 0.31 0.20 -0.14 -0.55 8.37 8.19 1ndaA1 LEU 184 HA 0.22 0.03 0.35 -0.75 4.35 4.20 1ndaA1 LEU 184 HB2 0.68 -0.02 -0.01 -0.04 1.64 2.25 1ndaA1 LEU 184 HB3 0.16 0.13 -0.03 -0.04 1.64 1.86 1ndaA1 LEU 184 HG 0.27 0.08 0.15 -0.04 1.64 2.10 1ndaA1 LEU 184 HD13 0.09 -0.01 0.01 -0.04 0.93 0.98 1ndaA1 LEU 184 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.88 1ndaA1 PRO 185 HA 0.20 0.06 0.36 -0.51 4.44 4.56 1ndaA1 PRO 185 HB2 0.10 -0.01 0.00 -0.04 2.28 2.33 1ndaA1 PRO 185 HB3 0.11 0.01 0.14 -0.04 2.02 2.23 1ndaA1 PRO 185 HG2 0.06 0.04 0.06 -0.04 2.03 2.16 1ndaA1 PRO 185 HG3 0.07 0.01 0.08 -0.04 2.03 2.16 1ndaA1 PRO 185 HD2 0.12 0.07 0.22 -0.04 3.68 4.05 1ndaA1 PRO 185 HD3 0.14 0.14 0.22 -0.04 3.65 4.12 1ndaA1 GLU 186 H 0.12 0.21 -0.34 -0.55 8.60 8.04 1ndaA1 GLU 186 HA 0.06 0.06 0.53 -0.75 4.29 4.18 1ndaA1 GLU 186 HB2 -0.07 0.07 0.01 -0.04 2.09 2.05 1ndaA1 GLU 186 HB3 0.05 0.05 -0.21 -0.04 1.99 1.85 1ndaA1 GLU 186 HG2 -0.01 -0.11 -0.12 -0.04 2.34 2.06 1ndaA1 GLU 186 HG3 -0.09 0.08 -0.31 -0.04 2.34 1.97 1ndaA1 PRO 187 HA -1.02 0.07 0.41 -0.51 4.44 3.39 1ndaA1 PRO 187 HB2 -0.35 0.15 -0.15 -0.04 2.28 1.88 1ndaA1 PRO 187 HB3 -1.05 -0.07 0.02 -0.04 2.02 0.89 1ndaA1 PRO 187 HG2 -0.20 -0.00 0.13 -0.04 2.03 1.92 1ndaA1 PRO 187 HG3 -0.10 0.13 0.18 -0.04 2.03 2.19 1ndaA1 PRO 187 HD2 -0.20 0.07 0.20 -0.04 3.68 3.70 1ndaA1 PRO 187 HD3 -0.61 0.01 0.20 -0.04 3.65 3.20 1ndaA1 PRO 188 HA -0.20 0.03 0.39 -0.51 4.44 4.15 1ndaA1 PRO 188 HB2 -0.31 0.00 -0.28 -0.04 2.28 1.65 1ndaA1 PRO 188 HB3 -0.32 0.04 -0.01 -0.04 2.02 1.68 1ndaA1 PRO 188 HG2 -0.71 0.04 -0.09 -0.04 2.03 1.22 1ndaA1 PRO 188 HG3 -1.10 -0.02 -0.03 -0.04 2.03 0.83 1ndaA1 PRO 188 HD2 -0.56 0.09 0.14 -0.04 3.68 3.31 1ndaA1 PRO 188 HD3 -0.50 0.17 0.18 -0.04 3.65 3.46 1ndaA1 ARG 189 H -0.11 0.06 0.15 -0.55 8.46 8.01 1ndaA1 ARG 189 HA -0.07 0.18 0.81 -0.75 4.34 4.50 1ndaA1 ARG 189 HB2 -0.06 0.06 0.14 -0.04 1.90 2.00 1ndaA1 ARG 189 HB3 -0.04 -0.11 0.18 -0.04 1.80 1.79 1ndaA1 ARG 189 HG2 -0.03 0.05 -0.09 -0.04 1.67 1.56 1ndaA1 ARG 189 HG3 -0.03 -0.02 0.01 -0.04 1.67 1.58 1ndaA1 ARG 189 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 1ndaA1 ARG 189 HD3 -0.03 -0.04 0.00 -0.04 3.22 3.11 1ndaA1 ARG 190 H -0.03 0.04 0.18 -0.55 8.46 8.10 1ndaA1 ARG 190 HA 0.05 0.44 1.07 -0.75 4.34 5.14 1ndaA1 ARG 190 HB2 0.05 -0.25 0.28 -0.04 1.90 1.94 1ndaA1 ARG 190 HB3 0.24 0.12 0.18 -0.04 1.80 2.29 1ndaA1 ARG 190 HG2 -0.04 0.10 0.08 -0.04 1.67 1.77 1ndaA1 ARG 190 HG3 0.01 0.10 0.04 -0.04 1.67 1.79 1ndaA1 ARG 190 HD2 -0.03 0.09 -0.02 -0.04 3.22 3.21 1ndaA1 ARG 190 HD3 -0.02 -0.14 -0.03 -0.04 3.22 2.99 1ndaA1 VAL 191 H 0.01 0.55 0.25 -0.55 8.24 8.50 1ndaA1 VAL 191 HA -0.18 0.24 1.08 -0.75 4.13 4.52 1ndaA1 VAL 191 HB -0.15 -0.10 -0.17 -0.04 2.12 1.66 1ndaA1 VAL 191 HG13 -0.58 -0.01 -0.14 -0.04 0.97 0.19 1ndaA1 VAL 191 HG23 -0.31 0.03 -0.34 -0.04 0.95 0.29 1ndaA1 LEU 192 H -0.35 0.56 0.26 -0.55 8.37 8.29 1ndaA1 LEU 192 HA -0.38 0.48 1.00 -0.75 4.35 4.70 1ndaA1 LEU 192 HB2 -2.17 0.04 -0.08 -0.04 1.64 -0.61 1ndaA1 LEU 192 HB3 -0.73 -0.06 0.19 -0.04 1.64 0.99 1ndaA1 LEU 192 HG -0.21 -0.04 -0.33 -0.04 1.64 1.02 1ndaA1 LEU 192 HD13 -0.07 0.06 -0.12 -0.04 0.93 0.76 1ndaA1 LEU 192 HD23 -0.23 -0.03 -0.12 -0.04 0.89 0.47 1ndaA1 THR 193 H -0.07 0.35 0.09 -0.55 8.28 8.10 1ndaA1 THR 193 HA -0.05 0.16 1.00 -0.75 4.39 4.75 1ndaA1 THR 193 HB 0.01 -0.03 0.05 -0.04 4.32 4.31 1ndaA1 THR 193 HG23 0.16 -0.00 -0.12 -0.04 1.22 1.21 1ndaA1 VAL 194 H -0.06 0.72 0.26 -0.55 8.24 8.62 1ndaA1 VAL 194 HA 0.03 0.17 0.87 -0.75 4.13 4.44 1ndaA1 VAL 194 HB -0.02 -0.16 0.23 -0.04 2.12 2.12 1ndaA1 VAL 194 HG13 0.05 -0.00 0.01 -0.04 0.97 0.99 1ndaA1 VAL 194 HG23 -0.06 0.05 -0.06 -0.04 0.95 0.84 1ndaA1 GLY 195 H 0.09 0.65 0.31 -0.55 8.43 8.93 1ndaA1 GLY 195 HA2 0.05 -0.04 0.28 -0.51 4.01 3.80 1ndaA1 GLY 195 HA3 -0.01 0.29 0.71 -0.51 4.01 4.49 1ndaA1 GLY 196 H -0.28 0.24 0.09 -0.55 8.43 7.93 1ndaA1 GLY 196 HA2 -0.35 0.25 0.91 -0.51 4.01 4.31 1ndaA1 GLY 196 HA3 -1.68 -0.00 0.31 -0.51 4.01 2.13 1ndaA1 GLY 197 H -0.13 0.20 -0.11 -0.55 8.43 7.84 1ndaA1 GLY 197 HA2 -0.13 -0.04 0.35 -0.51 4.01 3.68 1ndaA1 GLY 197 HA3 -0.07 0.30 0.81 -0.51 4.01 4.54 1ndaA1 PHE 198 H -0.04 0.18 0.06 -0.55 8.34 7.99 1ndaA1 PHE 198 HA -0.07 0.07 0.34 -0.75 4.62 4.20 1ndaA1 PHE 198 HB2 0.01 0.08 -0.09 -0.04 3.15 3.12 1ndaA1 PHE 198 HB3 0.00 0.13 -0.41 -0.04 3.06 2.74 1ndaA1 PHE 198 HD2 0.04 -0.01 0.05 -0.04 7.28 7.32 1ndaA1 PHE 198 HE2 0.09 0.03 0.03 -0.04 7.38 7.49 1ndaA1 PHE 198 HZ 0.08 -0.03 0.02 -0.04 7.32 7.35 1ndaA1 ILE 199 H -0.21 0.22 0.22 -0.55 8.25 7.93 1ndaA1 ILE 199 HA -0.43 0.03 0.11 -0.75 4.18 3.13 1ndaA1 ILE 199 HB -0.09 0.07 0.17 -0.04 1.89 2.00 1ndaA1 ILE 199 HG12 -0.36 0.03 0.05 -0.04 1.49 1.17 1ndaA1 ILE 199 HG13 -1.27 -0.08 0.10 -0.04 1.21 -0.08 1ndaA1 ILE 199 HG23 -0.04 0.02 -0.11 -0.04 0.93 0.77 1ndaA1 ILE 199 HD13 0.06 0.01 0.02 -0.04 0.88 0.92 1ndaA1 SER 200 H -0.04 0.36 -0.14 -0.55 8.46 8.10 1ndaA1 SER 200 HA -0.00 0.11 0.37 -0.75 4.49 4.21 1ndaA1 SER 200 HB2 -0.03 0.12 -0.07 -0.04 3.95 3.93 1ndaA1 SER 200 HB3 -0.05 -0.30 -0.17 -0.04 3.93 3.37 1ndaA1 VAL 201 H -0.04 0.07 -0.45 -0.55 8.24 7.27 1ndaA1 VAL 201 HA -0.02 0.14 0.14 -0.75 4.13 3.64 1ndaA1 VAL 201 HB -0.05 0.11 -0.02 -0.04 2.12 2.12 1ndaA1 VAL 201 HG13 -0.08 -0.02 -0.13 -0.04 0.97 0.69 1ndaA1 VAL 201 HG23 -0.07 0.03 -0.22 -0.04 0.95 0.64 1ndaA1 GLU 202 H -0.08 0.56 -0.31 -0.55 8.60 8.22 1ndaA1 GLU 202 HA -0.08 0.12 0.42 -0.75 4.29 3.99 1ndaA1 GLU 202 HB2 -0.21 0.04 -0.08 -0.04 2.09 1.79 1ndaA1 GLU 202 HB3 -0.24 0.05 -0.10 -0.04 1.99 1.67 1ndaA1 GLU 202 HG2 0.03 0.05 -0.34 -0.04 2.34 2.03 1ndaA1 GLU 202 HG3 -0.02 -0.05 -0.16 -0.04 2.34 2.07 1ndaA1 PHE 203 H -0.02 0.49 -0.19 -0.55 8.34 8.07 1ndaA1 PHE 203 HA -0.32 0.04 0.29 -0.75 4.62 3.87 1ndaA1 PHE 203 HB2 -0.22 0.26 0.18 -0.04 3.15 3.32 1ndaA1 PHE 203 HB3 -0.30 0.00 -0.04 -0.04 3.06 2.68 1ndaA1 PHE 203 HD2 -0.76 0.01 0.01 -0.04 7.28 6.50 1ndaA1 PHE 203 HE2 -0.52 0.03 -0.08 -0.04 7.38 6.77 1ndaA1 PHE 203 HZ -1.94 0.04 -0.14 -0.04 7.32 5.23 1ndaA1 ALA 204 H 0.02 0.36 -0.24 -0.55 8.40 7.99 1ndaA1 ALA 204 HA 0.16 0.03 0.35 -0.75 4.34 4.12 1ndaA1 ALA 204 HB3 0.03 0.03 0.00 -0.04 1.41 1.43 1ndaA1 GLY 205 H -0.05 0.27 -0.48 -0.55 8.43 7.63 1ndaA1 GLY 205 HA2 -0.00 0.07 0.35 -0.51 4.01 3.92 1ndaA1 GLY 205 HA3 -0.04 0.06 0.31 -0.51 4.01 3.82 1ndaA1 ILE 206 H -0.15 0.24 -0.19 -0.55 8.25 7.60 1ndaA1 ILE 206 HA 0.08 0.05 0.19 -0.75 4.18 3.74 1ndaA1 ILE 206 HB -0.38 0.03 0.07 -0.04 1.89 1.58 1ndaA1 ILE 206 HG12 -0.17 0.02 -0.25 -0.04 1.49 1.04 1ndaA1 ILE 206 HG13 -0.31 0.18 0.03 -0.04 1.21 1.06 1ndaA1 ILE 206 HG23 0.11 0.02 -0.13 -0.04 0.93 0.89 1ndaA1 ILE 206 HD13 -0.80 -0.03 -0.10 -0.04 0.88 -0.09 1ndaA1 PHE 207 H -0.01 0.57 -0.11 -0.55 8.34 8.24 1ndaA1 PHE 207 HA 0.07 0.03 0.32 -0.75 4.62 4.28 1ndaA1 PHE 207 HB2 0.04 0.06 0.05 -0.04 3.15 3.26 1ndaA1 PHE 207 HB3 -0.01 0.00 -0.11 -0.04 3.06 2.90 1ndaA1 PHE 207 HD2 -0.05 -0.01 -0.12 -0.04 7.28 7.06 1ndaA1 PHE 207 HE2 -0.07 -0.01 -0.07 -0.04 7.38 7.19 1ndaA1 PHE 207 HZ -0.14 -0.03 -0.02 -0.04 7.32 7.08 1ndaA1 ASN 208 H 0.14 0.38 -0.40 -0.55 8.53 8.10 1ndaA1 ASN 208 HA 0.08 -0.02 0.30 -0.75 4.76 4.37 1ndaA1 ASN 208 HB2 0.06 0.08 0.11 -0.04 2.88 3.08 1ndaA1 ASN 208 HB3 0.04 0.11 0.15 -0.04 2.79 3.05 1ndaA1 ASN 208 HD21 0.00 0.23 -0.09 -0.04 7.03 7.13 1ndaA1 ASN 208 HD22 0.01 -0.07 -0.06 -0.04 7.74 7.58 1ndaA1 ALA 209 H 0.08 0.34 -0.14 -0.55 8.40 8.13 1ndaA1 ALA 209 HA -0.04 0.08 0.39 -0.75 4.34 4.02 1ndaA1 ALA 209 HB3 -0.13 -0.00 0.13 -0.04 1.41 1.37 1ndaA1 TYR 210 H 0.27 0.34 -0.17 -0.55 8.29 8.18 1ndaA1 TYR 210 HA 0.14 0.15 0.86 -0.75 4.56 4.95 1ndaA1 TYR 210 HB2 0.35 0.08 0.07 -0.04 3.06 3.52 1ndaA1 TYR 210 HB3 0.35 -0.10 0.17 -0.04 2.98 3.35 1ndaA1 TYR 210 HD2 0.28 0.12 -0.08 -0.04 7.15 7.43 1ndaA1 TYR 210 HE2 0.09 -0.04 -0.16 -0.04 6.85 6.70 1ndaA1 LYS 211 H 0.08 0.24 -0.37 -0.55 8.42 7.83 1ndaA1 LYS 211 HA -0.03 0.12 0.42 -0.75 4.32 4.08 1ndaA1 LYS 211 HB2 -0.02 -0.03 0.13 -0.04 1.87 1.91 1ndaA1 LYS 211 HB3 0.04 0.25 0.11 -0.04 1.79 2.15 1ndaA1 LYS 211 HG2 0.02 0.14 -0.02 -0.04 1.46 1.57 1ndaA1 LYS 211 HG3 0.01 -0.35 -0.27 -0.04 1.46 0.80 1ndaA1 LYS 211 HD2 0.01 -0.08 -0.51 -0.04 1.69 1.07 1ndaA1 LYS 211 HD3 0.03 -0.05 -0.05 -0.04 1.68 1.57 1ndaA1 LYS 211 HE2 0.02 0.11 0.06 -0.04 2.99 3.14 1ndaA1 LYS 211 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1ndaA1 PRO 212 HA 0.02 0.26 0.47 -0.51 4.44 4.67 1ndaA1 PRO 212 HB2 -0.01 -0.08 0.21 -0.04 2.28 2.36 1ndaA1 PRO 212 HB3 -0.01 0.04 0.13 -0.04 2.02 2.15 1ndaA1 PRO 212 HG2 -0.05 -0.06 0.03 -0.04 2.03 1.91 1ndaA1 PRO 212 HG3 -0.05 0.15 -0.01 -0.04 2.03 2.09 1ndaA1 PRO 212 HD2 -0.03 -0.03 0.27 -0.04 3.68 3.85 1ndaA1 PRO 212 HD3 -0.06 0.35 0.21 -0.04 3.65 4.10 1ndaA1 LYS 213 H 0.01 0.34 -0.29 -0.55 8.42 7.92 1ndaA1 LYS 213 HA 0.01 0.11 0.42 -0.75 4.32 4.10 1ndaA1 LYS 213 HB2 0.01 0.12 -0.23 -0.04 1.87 1.73 1ndaA1 LYS 213 HB3 0.01 -0.02 -0.07 -0.04 1.79 1.66 1ndaA1 LYS 213 HG2 0.02 0.05 0.08 -0.04 1.46 1.57 1ndaA1 LYS 213 HG3 0.02 0.01 -0.04 -0.04 1.46 1.41 1ndaA1 LYS 213 HD2 0.02 0.04 0.02 -0.04 1.69 1.72 1ndaA1 LYS 213 HD3 0.02 -0.05 -0.00 -0.04 1.68 1.60 1ndaA1 LYS 213 HE2 0.02 0.05 0.06 -0.04 2.99 3.08 1ndaA1 LYS 213 HE3 0.02 -0.03 0.03 -0.04 2.99 2.97 1ndaA1 ASP 214 H 0.00 0.64 0.11 -0.55 8.40 8.60 1ndaA1 ASP 214 HA -0.00 0.19 0.53 -0.75 4.63 4.59 1ndaA1 ASP 214 HB2 -0.01 -0.05 0.17 -0.04 2.71 2.78 1ndaA1 ASP 214 HB3 -0.00 -0.01 0.16 -0.04 2.70 2.81 1ndaA1 GLY 215 H -0.00 -0.09 -0.45 -0.55 8.43 7.34 1ndaA1 GLY 215 HA2 -0.02 0.02 0.66 -0.51 4.01 4.16 1ndaA1 GLY 215 HA3 -0.02 0.02 0.35 -0.51 4.01 3.86 1ndaA1 GLN 216 H 0.00 0.62 0.34 -0.55 8.47 8.89 1ndaA1 GLN 216 HA 0.02 0.16 0.73 -0.75 4.36 4.52 1ndaA1 GLN 216 HB2 0.01 0.14 -0.12 -0.04 2.15 2.14 1ndaA1 GLN 216 HB3 0.02 -0.07 0.00 -0.04 2.02 1.93 1ndaA1 GLN 216 HG2 0.04 -0.05 -0.08 -0.04 2.40 2.26 1ndaA1 GLN 216 HG3 0.08 -0.08 -0.44 -0.04 2.39 1.91 1ndaA1 GLN 216 HE21 0.01 0.09 0.04 -0.04 6.97 7.07 1ndaA1 GLN 216 HE22 0.01 0.02 0.02 -0.04 7.69 7.70 1ndaA1 VAL 217 H 0.03 0.31 0.23 -0.55 8.24 8.26 1ndaA1 VAL 217 HA 0.02 0.07 0.67 -0.75 4.13 4.14 1ndaA1 VAL 217 HB 0.04 -0.05 0.02 -0.04 2.12 2.09 1ndaA1 VAL 217 HG13 0.09 -0.00 -0.12 -0.04 0.97 0.90 1ndaA1 VAL 217 HG23 0.05 0.05 -0.08 -0.04 0.95 0.94 1ndaA1 THR 218 H -0.00 0.47 0.20 -0.55 8.28 8.40 1ndaA1 THR 218 HA 0.05 0.24 1.07 -0.75 4.39 4.99 1ndaA1 THR 218 HB 0.04 -0.01 0.21 -0.04 4.32 4.52 1ndaA1 THR 218 HG23 0.14 -0.03 -0.15 -0.04 1.22 1.14 1ndaA1 LEU 219 H 0.02 0.47 0.19 -0.55 8.37 8.51 1ndaA1 LEU 219 HA 0.01 0.14 0.91 -0.75 4.35 4.65 1ndaA1 LEU 219 HB2 0.02 -0.01 0.05 -0.04 1.64 1.65 1ndaA1 LEU 219 HB3 0.02 -0.04 0.08 -0.04 1.64 1.66 1ndaA1 LEU 219 HG 0.01 0.05 -0.06 -0.04 1.64 1.61 1ndaA1 LEU 219 HD13 -0.01 -0.05 -0.15 -0.04 0.93 0.68 1ndaA1 LEU 219 HD23 0.03 -0.00 -0.25 -0.04 0.89 0.62 1ndaA1 CYS 220 H 0.04 0.61 0.28 -0.55 8.50 8.88 1ndaA1 CYS 220 HA 0.06 0.19 1.06 -0.75 4.58 5.14 1ndaA1 CYS 220 HB2 0.09 0.06 0.01 -0.04 2.97 3.08 1ndaA1 CYS 220 HB3 0.12 0.00 -0.16 -0.04 2.97 2.89 1ndaA1 TYR 221 H 0.11 0.83 0.27 -0.55 8.29 8.95 1ndaA1 TYR 221 HA 0.03 0.03 0.77 -0.75 4.56 4.63 1ndaA1 TYR 221 HB2 0.01 0.11 -0.27 -0.04 3.06 2.86 1ndaA1 TYR 221 HB3 0.01 0.02 -0.09 -0.04 2.98 2.87 1ndaA1 TYR 221 HD2 0.02 -0.01 -0.25 -0.04 7.15 6.87 1ndaA1 TYR 221 HE2 0.03 0.14 -0.03 -0.04 6.85 6.94 1ndaA1 ARG 222 H 0.11 0.13 0.06 -0.55 8.46 8.20 1ndaA1 ARG 222 HA -0.13 0.07 0.54 -0.75 4.34 4.07 1ndaA1 ARG 222 HB2 -0.06 0.04 0.10 -0.04 1.90 1.95 1ndaA1 ARG 222 HB3 0.02 0.04 -0.03 -0.04 1.80 1.78 1ndaA1 ARG 222 HG2 0.11 0.01 0.03 -0.04 1.67 1.78 1ndaA1 ARG 222 HG3 0.03 -0.10 -0.06 -0.04 1.67 1.49 1ndaA1 ARG 222 HD2 -0.02 0.03 0.01 -0.04 3.22 3.20 1ndaA1 ARG 222 HD3 0.06 0.03 -0.01 -0.04 3.22 3.27 1ndaA1 GLY 223 H -1.25 0.01 -0.83 -0.55 8.43 5.81 1ndaA1 GLY 223 HA2 -0.41 0.27 0.82 -0.51 4.01 4.18 1ndaA1 GLY 223 HA3 -1.00 -0.01 0.24 -0.51 4.01 2.73 1ndaA1 GLU 224 H -0.06 0.13 0.12 -0.55 8.60 8.24 1ndaA1 GLU 224 HA -0.04 0.21 0.71 -0.75 4.29 4.42 1ndaA1 GLU 224 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.13 1ndaA1 GLU 224 HB3 0.04 0.00 0.07 -0.04 1.99 2.05 1ndaA1 GLU 224 HG2 -0.01 0.05 0.06 -0.04 2.34 2.41 1ndaA1 GLU 224 HG3 0.02 0.00 0.02 -0.04 2.34 2.34 1ndaA1 MET 225 H 0.08 0.09 -0.01 -0.55 8.47 8.09 1ndaA1 MET 225 HA 0.07 0.15 0.66 -0.75 4.52 4.64 1ndaA1 MET 225 HB2 0.04 -0.04 -0.41 -0.04 2.15 1.70 1ndaA1 MET 225 HB3 0.00 0.04 -0.14 -0.04 2.03 1.89 1ndaA1 MET 225 HG2 -0.00 0.03 -0.17 -0.04 2.63 2.44 1ndaA1 MET 225 HG3 0.03 0.09 -0.06 -0.04 2.56 2.58 1ndaA1 MET 225 HE3 0.10 0.02 -0.06 -0.04 2.10 2.11 1ndaA1 ILE 226 H 0.08 0.17 -0.01 -0.55 8.25 7.94 1ndaA1 ILE 226 HA 0.06 0.00 0.20 -0.75 4.18 3.69 1ndaA1 ILE 226 HB -0.08 -0.19 -0.03 -0.04 1.89 1.55 1ndaA1 ILE 226 HG12 -0.01 0.04 -0.06 -0.04 1.49 1.43 1ndaA1 ILE 226 HG13 -0.06 0.01 -0.41 -0.04 1.21 0.71 1ndaA1 ILE 226 HG23 0.06 0.03 -0.09 -0.04 0.93 0.89 1ndaA1 ILE 226 HD13 -0.04 0.01 -0.15 -0.04 0.88 0.65 1ndaA1 LEU 227 H -0.17 -0.01 -0.32 -0.55 8.37 7.32 1ndaA1 LEU 227 HA -0.13 0.00 0.38 -0.75 4.35 3.85 1ndaA1 LEU 227 HB2 -0.15 0.13 -0.36 -0.04 1.64 1.23 1ndaA1 LEU 227 HB3 -0.30 -0.02 0.08 -0.04 1.64 1.36 1ndaA1 LEU 227 HG -0.23 -0.09 -0.07 -0.04 1.64 1.21 1ndaA1 LEU 227 HD13 -0.35 0.02 -0.13 -0.04 0.93 0.43 1ndaA1 LEU 227 HD23 -0.79 -0.02 0.05 -0.04 0.89 0.10 1ndaA1 ARG 228 H -0.06 0.16 -0.07 -0.55 8.46 7.94 1ndaA1 ARG 228 HA 0.09 0.03 0.52 -0.75 4.34 4.23 1ndaA1 ARG 228 HB2 0.08 0.02 0.01 -0.04 1.90 1.98 1ndaA1 ARG 228 HB3 0.15 0.01 0.13 -0.04 1.80 2.05 1ndaA1 ARG 228 HG2 -0.13 -0.04 0.14 -0.04 1.67 1.60 1ndaA1 ARG 228 HG3 -0.10 0.06 0.25 -0.04 1.67 1.84 1ndaA1 ARG 228 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 1ndaA1 ARG 228 HD3 0.10 0.03 0.03 -0.04 3.22 3.34 1ndaA1 GLY 229 H 0.07 0.15 0.17 -0.55 8.43 8.27 1ndaA1 GLY 229 HA2 0.01 -0.01 0.26 -0.51 4.01 3.75 1ndaA1 GLY 229 HA3 0.03 0.12 0.12 -0.51 4.01 3.77 1ndaA1 PHE 230 H 0.27 0.47 -0.18 -0.55 8.34 8.34 1ndaA1 PHE 230 HA -0.04 0.13 0.75 -0.75 4.62 4.71 1ndaA1 PHE 230 HB2 -0.06 0.20 -0.01 -0.04 3.15 3.24 1ndaA1 PHE 230 HB3 -0.05 -0.07 -0.03 -0.04 3.06 2.87 1ndaA1 PHE 230 HD2 -0.02 0.09 -0.18 -0.04 7.28 7.13 1ndaA1 PHE 230 HE2 -0.04 -0.00 -0.13 -0.04 7.38 7.17 1ndaA1 PHE 230 HZ -0.08 -0.02 -0.13 -0.04 7.32 7.05 1ndaA1 ASP 231 H -0.07 0.14 0.07 -0.55 8.40 8.00 1ndaA1 ASP 231 HA -0.15 -0.00 0.36 -0.75 4.63 4.09 1ndaA1 ASP 231 HB2 -0.88 0.11 0.08 -0.04 2.71 1.99 1ndaA1 ASP 231 HB3 -0.17 -0.00 0.07 -0.04 2.70 2.56 1ndaA1 HIS 232 H 0.07 0.10 0.16 -0.55 8.41 8.19 1ndaA1 HIS 232 HA 0.02 0.18 0.10 -0.75 4.63 4.17 1ndaA1 HIS 232 HB2 0.02 -0.04 0.15 -0.04 3.26 3.35 1ndaA1 HIS 232 HB3 0.03 0.04 0.01 -0.04 3.20 3.23 1ndaA1 HIS 232 HD2 0.02 -0.02 -0.01 -0.04 6.97 6.91 1ndaA1 HIS 232 HE1 0.03 0.03 -0.01 -0.04 7.75 7.75 1ndaA1 THR 233 H 0.06 0.02 -0.32 -0.55 8.28 7.49 1ndaA1 THR 233 HA 0.08 0.15 0.34 -0.75 4.39 4.21 1ndaA1 THR 233 HB 0.04 -0.03 -0.02 -0.04 4.32 4.27 1ndaA1 THR 233 HG23 0.04 0.03 -0.12 -0.04 1.22 1.13 1ndaA1 LEU 234 H 0.01 0.12 -0.18 -0.55 8.37 7.76 1ndaA1 LEU 234 HA -0.02 0.08 0.28 -0.75 4.35 3.94 1ndaA1 LEU 234 HB2 0.04 0.11 -0.02 -0.04 1.64 1.73 1ndaA1 LEU 234 HB3 0.01 0.03 -0.03 -0.04 1.64 1.60 1ndaA1 LEU 234 HG 0.01 -0.11 -0.07 -0.04 1.64 1.43 1ndaA1 LEU 234 HD13 0.10 -0.00 -0.18 -0.04 0.93 0.81 1ndaA1 LEU 234 HD23 -0.02 0.02 -0.23 -0.04 0.89 0.61 1ndaA1 ARG 235 H -0.02 0.29 -0.55 -0.55 8.46 7.63 1ndaA1 ARG 235 HA -0.05 0.02 0.19 -0.75 4.34 3.75 1ndaA1 ARG 235 HB2 -0.15 0.09 -0.04 -0.04 1.90 1.76 1ndaA1 ARG 235 HB3 -0.08 0.02 -0.17 -0.04 1.80 1.53 1ndaA1 ARG 235 HG2 -0.04 0.05 -0.13 -0.04 1.67 1.51 1ndaA1 ARG 235 HG3 0.01 -0.13 -0.26 -0.04 1.67 1.24 1ndaA1 ARG 235 HD2 0.02 -0.05 -0.06 -0.04 3.22 3.09 1ndaA1 ARG 235 HD3 -0.22 -0.11 -0.26 -0.04 3.22 2.59 1ndaA1 GLU 236 H 0.01 0.37 -0.09 -0.55 8.60 8.34 1ndaA1 GLU 236 HA 0.01 0.07 0.44 -0.75 4.29 4.06 1ndaA1 GLU 236 HB2 0.03 0.03 0.01 -0.04 2.09 2.12 1ndaA1 GLU 236 HB3 0.06 0.01 0.08 -0.04 1.99 2.09 1ndaA1 GLU 236 HG2 0.09 0.33 0.27 -0.04 2.34 2.99 1ndaA1 GLU 236 HG3 0.05 0.02 0.14 -0.04 2.34 2.51 1ndaA1 GLU 237 H 0.00 0.52 -0.17 -0.55 8.60 8.41 1ndaA1 GLU 237 HA 0.00 0.07 0.28 -0.75 4.29 3.88 1ndaA1 GLU 237 HB2 -0.02 0.09 0.09 -0.04 2.09 2.21 1ndaA1 GLU 237 HB3 -0.02 0.03 -0.07 -0.04 1.99 1.88 1ndaA1 GLU 237 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.29 1ndaA1 GLU 237 HG3 -0.01 -0.04 -0.08 -0.04 2.34 2.16 1ndaA1 LEU 238 H -0.03 0.56 -0.17 -0.55 8.37 8.18 1ndaA1 LEU 238 HA -0.03 0.09 0.52 -0.75 4.35 4.19 1ndaA1 LEU 238 HB2 -0.06 0.02 0.07 -0.04 1.64 1.63 1ndaA1 LEU 238 HB3 -0.06 0.05 0.06 -0.04 1.64 1.64 1ndaA1 LEU 238 HG -0.05 -0.03 -0.23 -0.04 1.64 1.29 1ndaA1 LEU 238 HD13 -0.04 0.01 -0.09 -0.04 0.93 0.77 1ndaA1 LEU 238 HD23 -0.11 -0.04 -0.12 -0.04 0.89 0.58 1ndaA1 THR 239 H -0.02 0.47 -0.28 -0.55 8.28 7.90 1ndaA1 THR 239 HA -0.02 -0.03 0.37 -0.75 4.39 3.95 1ndaA1 THR 239 HB -0.01 0.18 0.21 -0.04 4.32 4.67 1ndaA1 THR 239 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.15 1ndaA1 LYS 240 H -0.01 0.32 -0.41 -0.55 8.42 7.76 1ndaA1 LYS 240 HA -0.03 0.05 0.43 -0.75 4.32 4.03 1ndaA1 LYS 240 HB2 -0.00 0.12 0.18 -0.04 1.87 2.13 1ndaA1 LYS 240 HB3 -0.00 0.01 -0.10 -0.04 1.79 1.65 1ndaA1 LYS 240 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.42 1ndaA1 LYS 240 HG3 0.00 0.04 -0.00 -0.04 1.46 1.46 1ndaA1 LYS 240 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.61 1ndaA1 LYS 240 HD3 0.01 0.01 -0.02 -0.04 1.68 1.65 1ndaA1 LYS 240 HE2 0.01 0.00 -0.03 -0.04 2.99 2.94 1ndaA1 LYS 240 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.86 1ndaA1 GLN 241 H -0.01 0.40 -0.04 -0.55 8.47 8.27 1ndaA1 GLN 241 HA -0.10 0.07 0.57 -0.75 4.36 4.16 1ndaA1 GLN 241 HB2 0.02 0.04 0.19 -0.04 2.15 2.36 1ndaA1 GLN 241 HB3 0.13 -0.01 0.11 -0.04 2.02 2.22 1ndaA1 GLN 241 HG2 0.30 0.02 -0.11 -0.04 2.40 2.57 1ndaA1 GLN 241 HG3 0.07 -0.04 0.04 -0.04 2.39 2.42 1ndaA1 GLN 241 HE21 -0.01 0.02 0.08 -0.04 6.97 7.01 1ndaA1 GLN 241 HE22 0.03 0.06 0.12 -0.04 7.69 7.87 1ndaA1 LEU 242 H -0.04 0.40 -0.24 -0.55 8.37 7.94 1ndaA1 LEU 242 HA -0.04 0.14 0.55 -0.75 4.35 4.25 1ndaA1 LEU 242 HB2 -0.03 0.08 0.15 -0.04 1.64 1.80 1ndaA1 LEU 242 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.52 1ndaA1 LEU 242 HG -0.03 0.10 -0.03 -0.04 1.64 1.64 1ndaA1 LEU 242 HD13 -0.03 -0.05 -0.10 -0.04 0.93 0.70 1ndaA1 LEU 242 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.81 1ndaA1 THR 243 H -0.05 0.38 -0.07 -0.55 8.28 7.99 1ndaA1 THR 243 HA -0.05 0.18 0.49 -0.75 4.39 4.26 1ndaA1 THR 243 HB -0.05 -0.03 0.09 -0.04 4.32 4.29 1ndaA1 THR 243 HG23 -0.02 0.01 0.18 -0.04 1.22 1.34 1ndaA1 ALA 244 H -0.17 0.24 -0.48 -0.55 8.40 7.44 1ndaA1 ALA 244 HA -0.25 0.01 0.38 -0.75 4.34 3.73 1ndaA1 ALA 244 HB3 -0.70 0.03 0.13 -0.04 1.41 0.83 1ndaA1 ASN 245 H -0.20 0.31 -0.38 -0.55 8.53 7.71 1ndaA1 ASN 245 HA -0.12 0.09 0.64 -0.75 4.76 4.61 1ndaA1 ASN 245 HB2 -0.05 0.11 0.14 -0.04 2.88 3.04 1ndaA1 ASN 245 HB3 -0.03 -0.01 -0.01 -0.04 2.79 2.69 1ndaA1 ASN 245 HD21 0.07 -0.05 0.01 -0.04 7.03 7.01 1ndaA1 ASN 245 HD22 0.08 0.01 0.01 -0.04 7.74 7.80 1ndaA1 GLY 246 H -0.09 0.15 -0.50 -0.55 8.43 7.44 1ndaA1 GLY 246 HA2 -0.04 0.07 0.19 -0.51 4.01 3.71 1ndaA1 GLY 246 HA3 -0.03 0.10 0.24 -0.51 4.01 3.81 1ndaA1 ILE 247 H -0.03 0.32 0.02 -0.55 8.25 8.00 1ndaA1 ILE 247 HA 0.01 0.23 1.02 -0.75 4.18 4.69 1ndaA1 ILE 247 HB 0.02 -0.04 -0.01 -0.04 1.89 1.82 1ndaA1 ILE 247 HG12 -0.01 -0.02 -0.17 -0.04 1.49 1.25 1ndaA1 ILE 247 HG13 -0.00 -0.02 -0.33 -0.04 1.21 0.81 1ndaA1 ILE 247 HG23 0.00 0.06 -0.16 -0.04 0.93 0.78 1ndaA1 ILE 247 HD13 0.01 -0.05 -0.15 -0.04 0.88 0.65 1ndaA1 GLN 248 H 0.02 0.63 0.31 -0.55 8.47 8.88 1ndaA1 GLN 248 HA 0.00 0.05 0.67 -0.75 4.36 4.34 1ndaA1 GLN 248 HB2 0.05 0.09 0.25 -0.04 2.15 2.51 1ndaA1 GLN 248 HB3 0.04 -0.07 -0.09 -0.04 2.02 1.86 1ndaA1 GLN 248 HG2 0.01 0.01 0.02 -0.04 2.40 2.40 1ndaA1 GLN 248 HG3 0.03 0.08 -0.00 -0.04 2.39 2.46 1ndaA1 GLN 248 HE21 0.02 -0.03 -0.06 -0.04 6.97 6.86 1ndaA1 GLN 248 HE22 0.01 0.01 -0.05 -0.04 7.69 7.61 1ndaA1 ILE 249 H -0.00 0.22 0.14 -0.55 8.25 8.05 1ndaA1 ILE 249 HA 0.02 0.40 1.15 -0.75 4.18 5.00 1ndaA1 ILE 249 HB 0.00 0.02 0.19 -0.04 1.89 2.06 1ndaA1 ILE 249 HG12 0.01 -0.01 -0.23 -0.04 1.49 1.21 1ndaA1 ILE 249 HG13 -0.01 0.19 -0.27 -0.04 1.21 1.09 1ndaA1 ILE 249 HG23 0.03 -0.04 -0.16 -0.04 0.93 0.72 1ndaA1 ILE 249 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.83 1ndaA1 LEU 250 H 0.02 0.75 0.21 -0.55 8.37 8.80 1ndaA1 LEU 250 HA -0.04 0.15 0.70 -0.75 4.35 4.41 1ndaA1 LEU 250 HB2 -0.01 0.07 0.08 -0.04 1.64 1.74 1ndaA1 LEU 250 HB3 -0.10 -0.07 0.02 -0.04 1.64 1.44 1ndaA1 LEU 250 HG -0.13 0.06 -0.07 -0.04 1.64 1.45 1ndaA1 LEU 250 HD13 -0.01 0.01 -0.19 -0.04 0.93 0.70 1ndaA1 LEU 250 HD23 -0.27 -0.01 -0.14 -0.04 0.89 0.43 1ndaA1 THR 251 H -0.02 0.25 0.12 -0.55 8.28 8.09 1ndaA1 THR 251 HA -0.02 0.17 0.93 -0.75 4.39 4.72 1ndaA1 THR 251 HB -0.04 0.17 -0.16 -0.04 4.32 4.24 1ndaA1 THR 251 HG23 0.04 -0.03 -0.38 -0.04 1.22 0.81 1ndaA1 LYS 252 H -0.15 0.32 0.27 -0.55 8.42 8.30 1ndaA1 LYS 252 HA -0.11 -0.07 0.22 -0.75 4.32 3.61 1ndaA1 LYS 252 HB2 -0.06 0.22 0.29 -0.04 1.87 2.27 1ndaA1 LYS 252 HB3 -0.05 -0.07 0.22 -0.04 1.79 1.85 1ndaA1 LYS 252 HG2 -0.07 -0.06 -0.11 -0.04 1.46 1.18 1ndaA1 LYS 252 HG3 -0.08 0.20 -0.13 -0.04 1.46 1.41 1ndaA1 LYS 252 HD2 -0.04 0.04 -0.01 -0.04 1.69 1.64 1ndaA1 LYS 252 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.54 1ndaA1 LYS 252 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1ndaA1 LYS 252 HE3 -0.03 -0.10 -0.03 -0.04 2.99 2.79 1ndaA1 GLU 253 H -0.06 0.41 -0.23 -0.55 8.60 8.18 1ndaA1 GLU 253 HA -0.05 0.11 0.55 -0.75 4.29 4.16 1ndaA1 GLU 253 HB2 -0.17 0.05 -0.17 -0.04 2.09 1.76 1ndaA1 GLU 253 HB3 -0.52 -0.06 -0.18 -0.04 1.99 1.19 1ndaA1 GLU 253 HG2 -0.16 0.18 -0.56 -0.04 2.34 1.76 1ndaA1 GLU 253 HG3 -0.30 -0.04 -0.19 -0.04 2.34 1.76 1ndaA1 ASN 254 H 0.19 0.16 -0.02 -0.55 8.53 8.32 1ndaA1 ASN 254 HA 0.19 0.17 0.66 -0.75 4.76 5.02 1ndaA1 ASN 254 HB2 0.06 -0.03 -0.22 -0.04 2.88 2.65 1ndaA1 ASN 254 HB3 0.08 -0.02 -0.01 -0.04 2.79 2.80 1ndaA1 ASN 254 HD21 0.06 -0.02 -0.02 -0.04 7.03 7.01 1ndaA1 ASN 254 HD22 0.05 -0.01 -0.04 -0.04 7.74 7.70 1ndaA1 PRO 255 HA -0.21 0.09 0.55 -0.51 4.44 4.36 1ndaA1 PRO 255 HB2 -0.04 0.02 -0.08 -0.04 2.28 2.14 1ndaA1 PRO 255 HB3 -0.14 0.05 -0.09 -0.04 2.02 1.81 1ndaA1 PRO 255 HG2 -0.00 -0.01 0.01 -0.04 2.03 2.00 1ndaA1 PRO 255 HG3 -0.09 0.08 -0.06 -0.04 2.03 1.92 1ndaA1 PRO 255 HD2 0.15 0.10 0.10 -0.04 3.68 3.99 1ndaA1 PRO 255 HD3 0.27 0.17 -0.21 -0.04 3.65 3.83 1ndaA1 ALA 256 H -0.07 0.60 0.38 -0.55 8.40 8.76 1ndaA1 ALA 256 HA 0.01 0.15 0.80 -0.75 4.34 4.55 1ndaA1 ALA 256 HB3 0.02 0.00 -0.07 -0.04 1.41 1.32 1ndaA1 LYS 257 H -0.07 0.33 0.16 -0.55 8.42 8.29 1ndaA1 LYS 257 HA -0.01 0.16 0.68 -0.75 4.32 4.40 1ndaA1 LYS 257 HB2 -0.00 0.09 -0.06 -0.04 1.87 1.85 1ndaA1 LYS 257 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.70 1ndaA1 LYS 257 HG2 -0.01 -0.05 -0.37 -0.04 1.46 0.99 1ndaA1 LYS 257 HG3 0.01 0.06 -0.13 -0.04 1.46 1.35 1ndaA1 LYS 257 HD2 -0.00 -0.02 -0.08 -0.04 1.69 1.55 1ndaA1 LYS 257 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.60 1ndaA1 LYS 257 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 1ndaA1 LYS 257 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 1ndaA1 VAL 258 H -0.00 0.28 0.04 -0.55 8.24 8.01 1ndaA1 VAL 258 HA -0.03 0.16 0.85 -0.75 4.13 4.35 1ndaA1 VAL 258 HB 0.08 0.03 -0.04 -0.04 2.12 2.16 1ndaA1 VAL 258 HG13 0.02 -0.01 -0.30 -0.04 0.97 0.65 1ndaA1 VAL 258 HG23 -0.03 -0.03 -0.18 -0.04 0.95 0.66 1ndaA1 GLU 259 H -0.04 0.65 0.17 -0.55 8.60 8.83 1ndaA1 GLU 259 HA -0.03 0.12 0.86 -0.75 4.29 4.49 1ndaA1 GLU 259 HB2 -0.03 0.02 0.02 -0.04 2.09 2.06 1ndaA1 GLU 259 HB3 -0.01 -0.00 -0.06 -0.04 1.99 1.88 1ndaA1 GLU 259 HG2 -0.05 -0.01 0.23 -0.04 2.34 2.47 1ndaA1 GLU 259 HG3 -0.04 -0.03 -0.08 -0.04 2.34 2.15 1ndaA1 LEU 260 H -0.40 0.14 0.08 -0.55 8.37 7.64 1ndaA1 LEU 260 HA -0.26 0.20 0.80 -0.75 4.35 4.33 1ndaA1 LEU 260 HB2 -1.13 -0.03 0.10 -0.04 1.64 0.54 1ndaA1 LEU 260 HB3 -0.26 -0.08 0.13 -0.04 1.64 1.39 1ndaA1 LEU 260 HG -0.18 0.17 -0.05 -0.04 1.64 1.54 1ndaA1 LEU 260 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 1ndaA1 LEU 260 HD23 -0.08 0.02 -0.43 -0.04 0.89 0.36 1ndaA1 ASN 261 H -0.10 0.34 -0.03 -0.55 8.53 8.20 1ndaA1 ASN 261 HA -0.06 0.14 0.93 -0.75 4.76 5.02 1ndaA1 ASN 261 HB2 -0.04 -0.01 0.02 -0.04 2.88 2.81 1ndaA1 ASN 261 HB3 -0.06 0.00 -0.10 -0.04 2.79 2.60 1ndaA1 ASN 261 HD21 -0.05 -0.00 -0.11 -0.04 7.03 6.82 1ndaA1 ASN 261 HD22 -0.04 -0.01 -0.12 -0.04 7.74 7.53 1ndaA1 ALA 262 H -0.04 0.23 0.05 -0.55 8.40 8.09 1ndaA1 ALA 262 HA -0.02 0.08 0.33 -0.75 4.34 3.97 1ndaA1 ALA 262 HB3 -0.03 0.04 -0.10 -0.04 1.41 1.28 1ndaA1 ASP 263 H -0.03 0.10 0.02 -0.55 8.40 7.94 1ndaA1 ASP 263 HA -0.02 0.07 0.38 -0.75 4.63 4.30 1ndaA1 ASP 263 HB2 -0.02 0.05 0.17 -0.04 2.71 2.86 1ndaA1 ASP 263 HB3 -0.02 -0.00 0.14 -0.04 2.70 2.78 1ndaA1 GLY 264 H -0.03 0.32 -0.83 -0.55 8.43 7.34 1ndaA1 GLY 264 HA2 -0.03 -0.01 0.32 -0.51 4.01 3.79 1ndaA1 GLY 264 HA3 -0.02 0.14 0.86 -0.51 4.01 4.47 1ndaA1 SER 265 H -0.04 -0.09 -0.31 -0.55 8.46 7.48 1ndaA1 SER 265 HA -0.04 0.12 0.52 -0.75 4.49 4.35 1ndaA1 SER 265 HB2 -0.04 -0.05 0.06 -0.04 3.95 3.87 1ndaA1 SER 265 HB3 -0.05 -0.05 -0.09 -0.04 3.93 3.70 1ndaA1 LYS 266 H -0.03 0.58 0.35 -0.55 8.42 8.76 1ndaA1 LYS 266 HA -0.09 0.09 0.98 -0.75 4.32 4.55 1ndaA1 LYS 266 HB2 0.01 0.05 -0.05 -0.04 1.87 1.84 1ndaA1 LYS 266 HB3 0.00 -0.10 -0.15 -0.04 1.79 1.51 1ndaA1 LYS 266 HG2 -0.02 -0.03 -0.15 -0.04 1.46 1.21 1ndaA1 LYS 266 HG3 -0.17 -0.04 -0.12 -0.04 1.46 1.09 1ndaA1 LYS 266 HD2 -0.07 -0.06 -0.05 -0.04 1.69 1.47 1ndaA1 LYS 266 HD3 -0.08 0.27 -0.44 -0.04 1.68 1.38 1ndaA1 LYS 266 HE2 -0.01 -0.09 -0.21 -0.04 2.99 2.64 1ndaA1 LYS 266 HE3 -0.00 -0.11 -0.12 -0.04 2.99 2.72 1ndaA1 SER 267 H -0.07 0.71 0.26 -0.55 8.46 8.81 1ndaA1 SER 267 HA -0.06 0.29 1.05 -0.75 4.49 5.01 1ndaA1 SER 267 HB2 -0.05 -0.03 0.18 -0.04 3.95 4.01 1ndaA1 SER 267 HB3 -0.05 0.01 -0.01 -0.04 3.93 3.85 1ndaA1 VAL 268 H -0.02 0.59 0.17 -0.55 8.24 8.44 1ndaA1 VAL 268 HA -0.10 0.24 0.98 -0.75 4.13 4.49 1ndaA1 VAL 268 HB -0.01 -0.01 0.05 -0.04 2.12 2.11 1ndaA1 VAL 268 HG13 -0.54 -0.03 -0.30 -0.04 0.97 0.06 1ndaA1 VAL 268 HG23 0.03 -0.00 -0.18 -0.04 0.95 0.76 1ndaA1 THR 269 H -0.09 0.56 0.23 -0.55 8.28 8.44 1ndaA1 THR 269 HA 0.00 0.21 1.00 -0.75 4.39 4.85 1ndaA1 THR 269 HB -0.03 -0.06 0.19 -0.04 4.32 4.39 1ndaA1 THR 269 HG23 0.03 0.04 -0.15 -0.04 1.22 1.10 1ndaA1 PHE 270 H 0.29 0.75 0.03 -0.55 8.34 8.85 1ndaA1 PHE 270 HA 0.03 0.01 0.81 -0.75 4.62 4.71 1ndaA1 PHE 270 HB2 0.02 0.07 -0.20 -0.04 3.15 3.00 1ndaA1 PHE 270 HB3 0.02 -0.17 -0.11 -0.04 3.06 2.76 1ndaA1 PHE 270 HD2 0.04 0.02 -0.54 -0.04 7.28 6.76 1ndaA1 PHE 270 HE2 0.08 0.00 -0.29 -0.04 7.38 7.14 1ndaA1 PHE 270 HZ 0.23 0.02 -0.20 -0.04 7.32 7.33 1ndaA1 GLU 271 H 0.13 0.52 0.10 -0.55 8.60 8.80 1ndaA1 GLU 271 HA 0.06 0.09 0.37 -0.75 4.29 4.05 1ndaA1 GLU 271 HB2 0.04 0.01 0.07 -0.04 2.09 2.18 1ndaA1 GLU 271 HB3 0.05 0.02 0.06 -0.04 1.99 2.08 1ndaA1 GLU 271 HG2 0.10 0.20 0.07 -0.04 2.34 2.66 1ndaA1 GLU 271 HG3 0.06 -0.01 -0.13 -0.04 2.34 2.22 1ndaA1 SER 272 H 0.16 -0.01 -0.53 -0.55 8.46 7.53 1ndaA1 SER 272 HA 0.03 0.14 0.40 -0.75 4.49 4.31 1ndaA1 SER 272 HB2 -0.04 -0.02 0.19 -0.04 3.95 4.04 1ndaA1 SER 272 HB3 -0.01 0.16 0.14 -0.04 3.93 4.18 1ndaA1 GLY 273 H 0.06 0.41 -0.76 -0.55 8.43 7.60 1ndaA1 GLY 273 HA2 0.04 -0.00 0.32 -0.51 4.01 3.86 1ndaA1 GLY 273 HA3 0.03 0.02 0.45 -0.51 4.01 4.00 1ndaA1 LYS 274 H 0.04 0.55 -0.09 -0.55 8.42 8.37 1ndaA1 LYS 274 HA 0.06 -0.01 0.30 -0.75 4.32 3.91 1ndaA1 LYS 274 HB2 -0.05 0.06 0.09 -0.04 1.87 1.93 1ndaA1 LYS 274 HB3 -0.05 -0.12 -0.05 -0.04 1.79 1.53 1ndaA1 LYS 274 HG2 0.23 -0.00 -0.39 -0.04 1.46 1.25 1ndaA1 LYS 274 HG3 0.02 0.03 0.01 -0.04 1.46 1.48 1ndaA1 LYS 274 HD2 -0.55 -0.06 -0.13 -0.04 1.69 0.91 1ndaA1 LYS 274 HD3 -0.07 -0.01 -0.16 -0.04 1.68 1.40 1ndaA1 LYS 274 HE2 -0.09 -0.01 -0.06 -0.04 2.99 2.79 1ndaA1 LYS 274 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.90 1ndaA1 LYS 275 H 0.09 0.17 0.21 -0.55 8.42 8.34 1ndaA1 LYS 275 HA 0.14 0.22 0.81 -0.75 4.32 4.74 1ndaA1 LYS 275 HB2 0.04 0.07 0.09 -0.04 1.87 2.03 1ndaA1 LYS 275 HB3 0.03 -0.04 0.11 -0.04 1.79 1.84 1ndaA1 LYS 275 HG2 -0.02 -0.03 -0.20 -0.04 1.46 1.18 1ndaA1 LYS 275 HG3 -0.01 0.03 -0.23 -0.04 1.46 1.21 1ndaA1 LYS 275 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.60 1ndaA1 LYS 275 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 1ndaA1 LYS 275 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.83 1ndaA1 LYS 275 HE3 -0.03 -0.03 -0.11 -0.04 2.99 2.78 1ndaA1 MET 276 H 0.03 0.67 0.23 -0.55 8.47 8.86 1ndaA1 MET 276 HA -0.08 0.15 0.76 -0.75 4.52 4.59 1ndaA1 MET 276 HB2 0.30 -0.02 -0.08 -0.04 2.15 2.31 1ndaA1 MET 276 HB3 -0.46 0.04 -0.03 -0.04 2.03 1.53 1ndaA1 MET 276 HG2 0.06 0.14 -0.03 -0.04 2.63 2.76 1ndaA1 MET 276 HG3 0.44 -0.08 -0.40 -0.04 2.56 2.48 1ndaA1 MET 276 HE3 -0.06 0.01 -0.02 -0.04 2.10 1.99 1ndaA1 ASP 277 H -0.42 0.21 0.16 -0.55 8.40 7.81 1ndaA1 ASP 277 HA -0.22 0.34 1.11 -0.75 4.63 5.10 1ndaA1 ASP 277 HB2 -0.18 -0.03 0.09 -0.04 2.71 2.54 1ndaA1 ASP 277 HB3 -0.17 0.02 -0.04 -0.04 2.70 2.46 1ndaA1 PHE 278 H -0.05 0.65 0.38 -0.55 8.34 8.77 1ndaA1 PHE 278 HA -0.05 0.16 0.85 -0.75 4.62 4.83 1ndaA1 PHE 278 HB2 -0.06 -0.01 -0.16 -0.04 3.15 2.88 1ndaA1 PHE 278 HB3 -0.07 0.01 -0.09 -0.04 3.06 2.87 1ndaA1 PHE 278 HD2 -0.05 -0.04 -0.26 -0.04 7.28 6.89 1ndaA1 PHE 278 HE2 0.05 0.02 -0.16 -0.04 7.38 7.25 1ndaA1 PHE 278 HZ 0.16 -0.01 -0.15 -0.04 7.32 7.28 1ndaA1 ASP 279 H 0.09 0.51 0.34 -0.55 8.40 8.79 1ndaA1 ASP 279 HA -0.01 0.17 0.91 -0.75 4.63 4.95 1ndaA1 ASP 279 HB2 -0.06 0.01 0.23 -0.04 2.71 2.85 1ndaA1 ASP 279 HB3 -0.05 0.06 0.15 -0.04 2.70 2.82 1ndaA1 LEU 280 H -0.00 0.28 0.21 -0.55 8.37 8.31 1ndaA1 LEU 280 HA -0.07 0.21 0.75 -0.75 4.35 4.49 1ndaA1 LEU 280 HB2 -0.16 0.10 -0.19 -0.04 1.64 1.34 1ndaA1 LEU 280 HB3 -0.26 -0.06 0.06 -0.04 1.64 1.34 1ndaA1 LEU 280 HG -0.21 -0.11 -0.29 -0.04 1.64 0.99 1ndaA1 LEU 280 HD13 -0.07 -0.01 0.04 -0.04 0.93 0.85 1ndaA1 LEU 280 HD23 -0.27 0.01 -0.05 -0.04 0.89 0.53 1ndaA1 VAL 281 H -0.06 0.34 0.13 -0.55 8.24 8.11 1ndaA1 VAL 281 HA -0.19 0.21 0.99 -0.75 4.13 4.39 1ndaA1 VAL 281 HB -0.05 0.04 0.08 -0.04 2.12 2.15 1ndaA1 VAL 281 HG13 -0.11 -0.01 -0.15 -0.04 0.97 0.66 1ndaA1 VAL 281 HG23 -0.05 0.00 -0.19 -0.04 0.95 0.68 1ndaA1 MET 282 H -0.13 0.76 0.29 -0.55 8.47 8.84 1ndaA1 MET 282 HA -0.10 0.09 0.86 -0.75 4.52 4.62 1ndaA1 MET 282 HB2 -0.06 0.03 -0.11 -0.04 2.15 1.97 1ndaA1 MET 282 HB3 -0.05 -0.05 0.12 -0.04 2.03 2.01 1ndaA1 MET 282 HG2 -0.16 -0.00 -0.42 -0.04 2.63 2.01 1ndaA1 MET 282 HG3 -0.18 0.09 -0.21 -0.04 2.56 2.21 1ndaA1 MET 282 HE3 -0.16 -0.03 -0.21 -0.04 2.10 1.66 1ndaA1 MET 283 H -0.09 0.64 0.16 -0.55 8.47 8.64 1ndaA1 MET 283 HA -0.05 0.06 0.98 -0.75 4.52 4.75 1ndaA1 MET 283 HB2 -0.07 0.14 0.25 -0.04 2.15 2.43 1ndaA1 MET 283 HB3 -0.06 -0.06 0.12 -0.04 2.03 1.99 1ndaA1 MET 283 HG2 -0.06 -0.01 -0.07 -0.04 2.63 2.45 1ndaA1 MET 283 HG3 -0.05 0.06 0.05 -0.04 2.56 2.57 1ndaA1 MET 283 HE3 -0.05 -0.00 -0.12 -0.04 2.10 1.89 1ndaA1 ALA 284 H -0.03 0.50 0.17 -0.55 8.40 8.49 1ndaA1 ALA 284 HA -0.05 0.10 0.87 -0.75 4.34 4.51 1ndaA1 ALA 284 HB3 -0.05 0.02 0.01 -0.04 1.41 1.35 1ndaA1 ILE 285 H -0.01 0.24 0.01 -0.55 8.25 7.94 1ndaA1 ILE 285 HA 0.05 0.02 0.59 -0.75 4.18 4.07 1ndaA1 ILE 285 HB 0.08 0.00 0.07 -0.04 1.89 2.00 1ndaA1 ILE 285 HG12 -0.06 0.01 0.04 -0.04 1.49 1.44 1ndaA1 ILE 285 HG13 0.01 0.08 -0.09 -0.04 1.21 1.17 1ndaA1 ILE 285 HG23 0.02 -0.02 -0.03 -0.04 0.93 0.86 1ndaA1 ILE 285 HD13 -0.10 -0.02 -0.31 -0.04 0.88 0.41 1ndaA1 GLY 286 H 0.06 0.19 -0.01 -0.55 8.43 8.13 1ndaA1 GLY 286 HA2 0.10 0.05 0.24 -0.51 4.01 3.90 1ndaA1 GLY 286 HA3 0.17 0.14 0.46 -0.51 4.01 4.26 1ndaA1 ARG 287 H 0.10 0.28 0.18 -0.55 8.46 8.47 1ndaA1 ARG 287 HA 0.12 0.25 0.56 -0.75 4.34 4.51 1ndaA1 ARG 287 HB2 0.10 -0.05 0.00 -0.04 1.90 1.91 1ndaA1 ARG 287 HB3 0.09 -0.02 -0.20 -0.04 1.80 1.64 1ndaA1 ARG 287 HG2 0.03 0.05 -0.23 -0.04 1.67 1.49 1ndaA1 ARG 287 HG3 0.07 -0.03 -0.15 -0.04 1.67 1.52 1ndaA1 ARG 287 HD2 0.11 -0.04 -0.08 -0.04 3.22 3.17 1ndaA1 ARG 287 HD3 0.10 -0.03 -0.13 -0.04 3.22 3.11 1ndaA1 SER 288 H 0.15 0.69 0.17 -0.55 8.46 8.93 1ndaA1 SER 288 HA 0.05 0.21 0.93 -0.75 4.49 4.94 1ndaA1 SER 288 HB2 0.12 0.02 -0.02 -0.04 3.95 4.02 1ndaA1 SER 288 HB3 0.04 0.06 0.00 -0.04 3.93 3.99 1ndaA1 PRO 289 HA 0.10 0.15 0.50 -0.51 4.44 4.67 1ndaA1 PRO 289 HB2 0.05 0.04 -0.09 -0.04 2.28 2.23 1ndaA1 PRO 289 HB3 0.05 0.03 0.19 -0.04 2.02 2.25 1ndaA1 PRO 289 HG2 0.03 0.01 0.01 -0.04 2.03 2.04 1ndaA1 PRO 289 HG3 0.04 0.20 0.13 -0.04 2.03 2.36 1ndaA1 PRO 289 HD2 0.03 0.08 0.20 -0.04 3.68 3.95 1ndaA1 PRO 289 HD3 0.04 0.19 0.20 -0.04 3.65 4.05 1ndaA1 ARG 290 H 0.12 0.52 0.01 -0.55 8.46 8.55 1ndaA1 ARG 290 HA 0.12 0.15 0.54 -0.75 4.34 4.39 1ndaA1 ARG 290 HB2 0.14 0.04 -0.36 -0.04 1.90 1.67 1ndaA1 ARG 290 HB3 0.10 -0.01 0.11 -0.04 1.80 1.96 1ndaA1 ARG 290 HG2 0.12 0.03 -0.03 -0.04 1.67 1.75 1ndaA1 ARG 290 HG3 0.34 -0.15 -0.25 -0.04 1.67 1.57 1ndaA1 ARG 290 HD2 0.48 -0.03 -0.08 -0.04 3.22 3.54 1ndaA1 ARG 290 HD3 0.14 0.14 0.03 -0.04 3.22 3.49 1ndaA1 THR 291 H 0.06 0.31 -1.02 -0.55 8.28 7.09 1ndaA1 THR 291 HA 0.04 -0.01 0.38 -0.75 4.39 4.05 1ndaA1 THR 291 HB 0.04 0.17 0.09 -0.04 4.32 4.58 1ndaA1 THR 291 HG23 0.02 0.01 -0.17 -0.04 1.22 1.04 1ndaA1 LYS 292 H 0.04 0.17 -0.05 -0.55 8.42 8.03 1ndaA1 LYS 292 HA 0.01 0.05 0.38 -0.75 4.32 4.01 1ndaA1 LYS 292 HB2 0.03 0.01 -0.20 -0.04 1.87 1.67 1ndaA1 LYS 292 HB3 -0.01 0.06 0.01 -0.04 1.79 1.81 1ndaA1 LYS 292 HG2 0.04 0.05 0.03 -0.04 1.46 1.54 1ndaA1 LYS 292 HG3 0.06 0.01 0.05 -0.04 1.46 1.54 1ndaA1 LYS 292 HD2 0.10 0.04 -0.01 -0.04 1.69 1.78 1ndaA1 LYS 292 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 1ndaA1 LYS 292 HE2 -0.05 0.02 -0.00 -0.04 2.99 2.92 1ndaA1 LYS 292 HE3 -0.23 0.01 0.00 -0.04 2.99 2.74 1ndaA1 ASP 293 H 0.03 0.17 -0.08 -0.55 8.40 7.98 1ndaA1 ASP 293 HA -0.02 0.13 0.60 -0.75 4.63 4.58 1ndaA1 ASP 293 HB2 -0.00 0.10 0.21 -0.04 2.71 2.98 1ndaA1 ASP 293 HB3 -0.11 0.06 0.08 -0.04 2.70 2.69 1ndaA1 LEU 294 H 0.02 0.47 -0.21 -0.55 8.37 8.11 1ndaA1 LEU 294 HA 0.04 0.32 0.65 -0.75 4.35 4.61 1ndaA1 LEU 294 HB2 0.03 0.33 0.18 -0.04 1.64 2.14 1ndaA1 LEU 294 HB3 0.02 -0.11 -0.01 -0.04 1.64 1.51 1ndaA1 LEU 294 HG 0.03 -0.02 0.02 -0.04 1.64 1.63 1ndaA1 LEU 294 HD13 0.06 0.07 -0.06 -0.04 0.93 0.96 1ndaA1 LEU 294 HD23 0.04 -0.03 -0.00 -0.04 0.89 0.85 1ndaA1 GLN 295 H 0.00 0.16 -0.04 -0.55 8.47 8.05 1ndaA1 GLN 295 HA -0.01 0.01 0.32 -0.75 4.36 3.94 1ndaA1 GLN 295 HB2 -0.00 0.09 0.27 -0.04 2.15 2.48 1ndaA1 GLN 295 HB3 -0.01 0.01 0.27 -0.04 2.02 2.25 1ndaA1 GLN 295 HG2 -0.01 0.08 -0.26 -0.04 2.40 2.17 1ndaA1 GLN 295 HG3 -0.01 0.08 -0.02 -0.04 2.39 2.39 1ndaA1 GLN 295 HE21 -0.04 -0.04 0.03 -0.04 6.97 6.88 1ndaA1 GLN 295 HE22 -0.03 0.17 -0.03 -0.04 7.69 7.75 1ndaA1 LEU 296 H 0.00 0.13 -0.04 -0.55 8.37 7.93 1ndaA1 LEU 296 HA 0.00 0.13 0.06 -0.75 4.35 3.79 1ndaA1 LEU 296 HB2 0.01 0.02 0.06 -0.04 1.64 1.69 1ndaA1 LEU 296 HB3 0.00 0.01 -0.02 -0.04 1.64 1.59 1ndaA1 LEU 296 HG 0.01 0.01 -0.04 -0.04 1.64 1.58 1ndaA1 LEU 296 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 1ndaA1 LEU 296 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78 1ndaA1 GLN 297 H -0.00 0.08 -0.17 -0.55 8.47 7.83 1ndaA1 GLN 297 HA -0.00 0.06 0.37 -0.75 4.36 4.03 1ndaA1 GLN 297 HB2 -0.00 0.06 0.05 -0.04 2.15 2.22 1ndaA1 GLN 297 HB3 -0.00 -0.02 0.08 -0.04 2.02 2.04 1ndaA1 GLN 297 HG2 -0.01 0.15 -0.21 -0.04 2.40 2.29 1ndaA1 GLN 297 HG3 -0.01 0.04 -0.06 -0.04 2.39 2.32 1ndaA1 GLN 297 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 1ndaA1 GLN 297 HE22 -0.01 0.07 -0.02 -0.04 7.69 7.69 1ndaA1 ASN 298 H -0.01 0.40 -0.32 -0.55 8.53 8.06 1ndaA1 ASN 298 HA -0.01 0.01 0.25 -0.75 4.76 4.25 1ndaA1 ASN 298 HB2 -0.01 0.18 -0.06 -0.04 2.88 2.95 1ndaA1 ASN 298 HB3 -0.01 0.11 -0.39 -0.04 2.79 2.46 1ndaA1 ASN 298 HD21 -0.01 -0.14 0.10 -0.04 7.03 6.94 1ndaA1 ASN 298 HD22 -0.01 0.01 0.25 -0.04 7.74 7.95 1ndaA1 ALA 299 H -0.01 0.28 -0.33 -0.55 8.40 7.80 1ndaA1 ALA 299 HA -0.01 0.06 0.66 -0.75 4.34 4.29 1ndaA1 ALA 299 HB3 -0.01 0.01 -0.11 -0.04 1.41 1.25 1ndaA1 GLY 300 H -0.01 0.22 -0.04 -0.55 8.43 8.05 1ndaA1 GLY 300 HA2 -0.01 0.00 0.31 -0.51 4.01 3.80 1ndaA1 GLY 300 HA3 -0.01 0.11 0.72 -0.51 4.01 4.32 1ndaA1 VAL 301 H -0.01 0.36 -0.03 -0.55 8.24 8.01 1ndaA1 VAL 301 HA -0.01 0.04 0.58 -0.75 4.13 3.98 1ndaA1 VAL 301 HB -0.00 -0.11 0.01 -0.04 2.12 1.99 1ndaA1 VAL 301 HG13 -0.00 -0.00 -0.11 -0.04 0.97 0.82 1ndaA1 VAL 301 HG23 -0.01 0.02 -0.07 -0.04 0.95 0.84 1ndaA1 MET 302 H -0.00 0.11 0.18 -0.55 8.47 8.20 1ndaA1 MET 302 HA 0.00 0.18 0.77 -0.75 4.52 4.72 1ndaA1 MET 302 HB2 -0.00 -0.07 0.13 -0.04 2.15 2.16 1ndaA1 MET 302 HB3 0.00 0.02 -0.20 -0.04 2.03 1.81 1ndaA1 MET 302 HG2 0.00 0.10 -0.04 -0.04 2.63 2.65 1ndaA1 MET 302 HG3 -0.00 0.03 -0.11 -0.04 2.56 2.43 1ndaA1 MET 302 HE3 0.00 0.00 -0.04 -0.04 2.10 2.03 1ndaA1 ILE 303 H 0.00 0.20 0.06 -0.55 8.25 7.97 1ndaA1 ILE 303 HA 0.01 0.06 0.47 -0.75 4.18 3.96 1ndaA1 ILE 303 HB 0.01 0.01 -0.07 -0.04 1.89 1.80 1ndaA1 ILE 303 HG12 0.01 0.06 -0.20 -0.04 1.49 1.32 1ndaA1 ILE 303 HG13 0.01 -0.06 -0.43 -0.04 1.21 0.69 1ndaA1 ILE 303 HG23 0.01 0.08 -0.80 -0.04 0.93 0.17 1ndaA1 ILE 303 HD13 0.01 -0.04 -0.24 -0.04 0.88 0.57 1ndaA1 LYS 304 H 0.01 0.34 0.04 -0.55 8.42 8.25 1ndaA1 LYS 304 HA 0.00 0.10 0.70 -0.75 4.32 4.38 1ndaA1 LYS 304 HB2 0.00 0.04 0.19 -0.04 1.87 2.06 1ndaA1 LYS 304 HB3 0.00 -0.01 0.18 -0.04 1.79 1.92 1ndaA1 LYS 304 HG2 0.00 -0.02 0.05 -0.04 1.46 1.44 1ndaA1 LYS 304 HG3 -0.00 0.01 0.05 -0.04 1.46 1.48 1ndaA1 LYS 304 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 1ndaA1 LYS 304 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 1ndaA1 LYS 304 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1ndaA1 LYS 304 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1ndaA1 ASN 305 H 0.00 0.39 0.12 -0.55 8.53 8.49 1ndaA1 ASN 305 HA 0.00 0.13 0.61 -0.75 4.76 4.74 1ndaA1 ASN 305 HB2 0.00 -0.01 0.01 -0.04 2.88 2.84 1ndaA1 ASN 305 HB3 0.00 0.08 -0.00 -0.04 2.79 2.83 1ndaA1 ASN 305 HD21 0.00 0.02 -0.08 -0.04 7.03 6.93 1ndaA1 ASN 305 HD22 0.00 0.07 -0.17 -0.04 7.74 7.61 1ndaA1 GLY 306 H 0.00 0.16 0.06 -0.55 8.43 8.11 1ndaA1 GLY 306 HA2 0.00 0.01 0.42 -0.51 4.01 3.93 1ndaA1 GLY 306 HA3 0.01 0.06 0.42 -0.51 4.01 3.99 1ndaA1 GLY 307 H 0.01 0.57 0.42 -0.55 8.43 8.88 1ndaA1 GLY 307 HA2 0.03 0.02 0.84 -0.51 4.01 4.39 1ndaA1 GLY 307 HA3 0.03 0.22 0.31 -0.51 4.01 4.06 1ndaA1 VAL 308 H 0.03 0.10 0.12 -0.55 8.24 7.94 1ndaA1 VAL 308 HA 0.02 0.05 0.17 -0.75 4.13 3.61 1ndaA1 VAL 308 HB 0.03 -0.05 -0.09 -0.04 2.12 1.97 1ndaA1 VAL 308 HG13 0.02 0.03 -0.21 -0.04 0.97 0.77 1ndaA1 VAL 308 HG23 0.03 -0.02 -0.03 -0.04 0.95 0.89 1ndaA1 GLN 309 H 0.01 0.58 0.41 -0.55 8.47 8.92 1ndaA1 GLN 309 HA 0.01 0.19 0.98 -0.75 4.36 4.79 1ndaA1 GLN 309 HB2 0.01 0.03 0.08 -0.04 2.15 2.22 1ndaA1 GLN 309 HB3 0.01 -0.18 0.09 -0.04 2.02 1.90 1ndaA1 GLN 309 HG2 0.01 0.06 -0.09 -0.04 2.40 2.33 1ndaA1 GLN 309 HG3 0.01 -0.01 -0.23 -0.04 2.39 2.11 1ndaA1 GLN 309 HE21 0.00 0.01 -0.04 -0.04 6.97 6.90 1ndaA1 GLN 309 HE22 0.01 0.01 -0.09 -0.04 7.69 7.58 1ndaA1 VAL 310 H 0.01 0.34 0.18 -0.55 8.24 8.22 1ndaA1 VAL 310 HA 0.04 0.20 0.43 -0.75 4.13 4.05 1ndaA1 VAL 310 HB 0.03 0.04 -0.30 -0.04 2.12 1.86 1ndaA1 VAL 310 HG13 0.04 0.02 -0.08 -0.04 0.97 0.91 1ndaA1 VAL 310 HG23 0.07 -0.01 -0.43 -0.04 0.95 0.54 1ndaA1 ASP 311 H 0.07 0.30 0.18 -0.55 8.40 8.40 1ndaA1 ASP 311 HA 0.04 0.21 0.74 -0.75 4.63 4.87 1ndaA1 ASP 311 HB2 0.09 -0.11 0.26 -0.04 2.71 2.91 1ndaA1 ASP 311 HB3 0.06 0.14 0.14 -0.04 2.70 3.01 1ndaA1 GLU 312 H 0.06 0.19 0.20 -0.55 8.60 8.50 1ndaA1 GLU 312 HA -0.03 0.12 0.48 -0.75 4.29 4.10 1ndaA1 GLU 312 HB2 -0.11 -0.02 0.11 -0.04 2.09 2.04 1ndaA1 GLU 312 HB3 -0.35 0.05 -0.04 -0.04 1.99 1.60 1ndaA1 GLU 312 HG2 -0.05 0.03 0.06 -0.04 2.34 2.34 1ndaA1 GLU 312 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.34 1ndaA1 TYR 313 H 0.16 0.04 -0.06 -0.55 8.29 7.88 1ndaA1 TYR 313 HA 0.03 0.26 0.75 -0.75 4.56 4.85 1ndaA1 TYR 313 HB2 0.05 -0.05 0.05 -0.04 3.06 3.07 1ndaA1 TYR 313 HB3 0.03 0.13 0.15 -0.04 2.98 3.24 1ndaA1 TYR 313 HD2 0.01 0.03 0.03 -0.04 7.15 7.18 1ndaA1 TYR 313 HE2 0.01 -0.05 -0.09 -0.04 6.85 6.68 1ndaA1 SER 314 H 0.08 0.18 -0.78 -0.55 8.46 7.40 1ndaA1 SER 314 HA 0.09 0.08 0.22 -0.75 4.49 4.12 1ndaA1 SER 314 HB2 0.10 0.16 0.02 -0.04 3.95 4.19 1ndaA1 SER 314 HB3 0.10 0.16 0.20 -0.04 3.93 4.35 1ndaA1 ARG 315 H 0.14 -0.05 -0.02 -0.55 8.46 7.98 1ndaA1 ARG 315 HA 0.15 0.08 1.08 -0.75 4.34 4.90 1ndaA1 ARG 315 HB2 -0.05 0.27 0.06 -0.04 1.90 2.14 1ndaA1 ARG 315 HB3 0.54 0.07 -0.10 -0.04 1.80 2.27 1ndaA1 ARG 315 HG2 0.12 -0.26 0.04 -0.04 1.67 1.53 1ndaA1 ARG 315 HG3 0.07 0.13 -0.09 -0.04 1.67 1.75 1ndaA1 ARG 315 HD2 0.27 0.14 -0.10 -0.04 3.22 3.48 1ndaA1 ARG 315 HD3 0.26 0.02 -0.35 -0.04 3.22 3.11 1ndaA1 THR 316 H -0.05 0.42 0.20 -0.55 8.28 8.30 1ndaA1 THR 316 HA 0.00 0.19 0.57 -0.75 4.39 4.41 1ndaA1 THR 316 HB -0.03 -0.18 0.14 -0.04 4.32 4.20 1ndaA1 THR 316 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 1ndaA1 ASN 317 H -0.01 0.08 0.18 -0.55 8.53 8.23 1ndaA1 ASN 317 HA -0.02 0.07 0.54 -0.75 4.76 4.60 1ndaA1 ASN 317 HB2 -0.02 0.08 0.02 -0.04 2.88 2.93 1ndaA1 ASN 317 HB3 -0.01 0.01 0.14 -0.04 2.79 2.89 1ndaA1 ASN 317 HD21 -0.01 -0.34 0.32 -0.04 7.03 6.95 1ndaA1 ASN 317 HD22 -0.02 0.31 0.16 -0.04 7.74 8.15 1ndaA1 VAL 318 H -0.04 -0.02 -0.10 -0.55 8.24 7.53 1ndaA1 VAL 318 HA -0.05 0.06 0.43 -0.75 4.13 3.82 1ndaA1 VAL 318 HB -0.07 -0.08 0.04 -0.04 2.12 1.97 1ndaA1 VAL 318 HG13 -0.05 -0.03 -0.06 -0.04 0.97 0.80 1ndaA1 VAL 318 HG23 -0.03 -0.01 -0.23 -0.04 0.95 0.64 1ndaA1 SER 319 H -0.06 0.10 0.22 -0.55 8.46 8.16 1ndaA1 SER 319 HA -0.11 0.21 -0.01 -0.75 4.49 3.81 1ndaA1 SER 319 HB2 -0.05 0.03 0.10 -0.04 3.95 3.98 1ndaA1 SER 319 HB3 -0.05 0.04 0.14 -0.04 3.93 4.03 1ndaA1 ASN 320 H -0.13 0.02 -0.16 -0.55 8.53 7.71 1ndaA1 ASN 320 HA -0.20 0.26 0.99 -0.75 4.76 5.06 1ndaA1 ASN 320 HB2 -0.02 0.26 0.36 -0.04 2.88 3.44 1ndaA1 ASN 320 HB3 -0.04 -0.04 0.07 -0.04 2.79 2.74 1ndaA1 ASN 320 HD21 -0.01 0.04 -0.22 -0.04 7.03 6.80 1ndaA1 ASN 320 HD22 0.00 0.21 -0.03 -0.04 7.74 7.88 1ndaA1 ILE 321 H -0.33 0.45 -0.05 -0.55 8.25 7.76 1ndaA1 ILE 321 HA -0.17 0.30 1.10 -0.75 4.18 4.66 1ndaA1 ILE 321 HB -0.12 -0.02 0.09 -0.04 1.89 1.80 1ndaA1 ILE 321 HG12 -0.05 0.13 -0.17 -0.04 1.49 1.36 1ndaA1 ILE 321 HG13 -0.09 -0.14 -0.20 -0.04 1.21 0.74 1ndaA1 ILE 321 HG23 -0.02 -0.02 -0.05 -0.04 0.93 0.80 1ndaA1 ILE 321 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.75 1ndaA1 TYR 322 H 0.08 0.55 0.42 -0.55 8.29 8.79 1ndaA1 TYR 322 HA 0.03 0.01 1.00 -0.75 4.56 4.84 1ndaA1 TYR 322 HB2 0.05 -0.16 0.01 -0.04 3.06 2.92 1ndaA1 TYR 322 HB3 0.04 0.41 0.26 -0.04 2.98 3.65 1ndaA1 TYR 322 HD2 0.03 0.01 -0.11 -0.04 7.15 7.03 1ndaA1 TYR 322 HE2 -0.04 0.02 -0.11 -0.04 6.85 6.68 1ndaA1 ALA 323 H 0.16 0.54 0.16 -0.55 8.40 8.71 1ndaA1 ALA 323 HA 0.10 0.10 0.85 -0.75 4.34 4.63 1ndaA1 ALA 323 HB3 0.06 -0.01 -0.12 -0.04 1.41 1.30 1ndaA1 ILE 324 H 0.08 0.37 0.24 -0.55 8.25 8.39 1ndaA1 ILE 324 HA 0.07 0.28 0.87 -0.75 4.18 4.65 1ndaA1 ILE 324 HB 0.07 -0.11 0.10 -0.04 1.89 1.91 1ndaA1 ILE 324 HG12 0.08 0.06 -0.15 -0.04 1.49 1.43 1ndaA1 ILE 324 HG13 0.07 -0.19 -0.20 -0.04 1.21 0.85 1ndaA1 ILE 324 HG23 0.08 0.05 -0.36 -0.04 0.93 0.65 1ndaA1 ILE 324 HD13 0.07 0.03 -0.21 -0.04 0.88 0.73 1ndaA1 GLY 325 H 0.07 0.24 0.18 -0.55 8.43 8.38 1ndaA1 GLY 325 HA2 0.06 0.07 0.39 -0.51 4.01 4.03 1ndaA1 GLY 325 HA3 0.06 -0.08 0.49 -0.51 4.01 3.96 1ndaA1 ASP 326 H 0.06 0.07 0.28 -0.55 8.40 8.26 1ndaA1 ASP 326 HA 0.05 0.21 0.35 -0.75 4.63 4.48 1ndaA1 ASP 326 HB2 0.08 -0.17 -0.03 -0.04 2.71 2.54 1ndaA1 ASP 326 HB3 0.08 0.12 -0.27 -0.04 2.70 2.59 1ndaA1 VAL 327 H 0.06 0.04 0.08 -0.55 8.24 7.87 1ndaA1 VAL 327 HA 0.06 0.11 0.64 -0.75 4.13 4.18 1ndaA1 VAL 327 HB 0.07 -0.14 0.13 -0.04 2.12 2.13 1ndaA1 VAL 327 HG13 0.05 0.08 -0.07 -0.04 0.97 0.99 1ndaA1 VAL 327 HG23 0.05 -0.03 -0.03 -0.04 0.95 0.90 1ndaA1 THR 328 H 0.04 0.04 -0.66 -0.55 8.28 7.15 1ndaA1 THR 328 HA 0.02 0.37 0.41 -0.75 4.39 4.44 1ndaA1 THR 328 HB -0.00 0.09 -0.07 -0.04 4.32 4.29 1ndaA1 THR 328 HG23 0.04 0.00 -0.33 -0.04 1.22 0.90 1ndaA1 ASN 329 H 0.03 0.09 -0.77 -0.55 8.53 7.33 1ndaA1 ASN 329 HA 0.02 -0.01 0.22 -0.75 4.76 4.23 1ndaA1 ASN 329 HB2 0.02 -0.08 -0.18 -0.04 2.88 2.60 1ndaA1 ASN 329 HB3 0.00 0.17 0.04 -0.04 2.79 2.96 1ndaA1 ASN 329 HD21 0.01 -0.03 0.03 -0.04 7.03 7.00 1ndaA1 ASN 329 HD22 0.01 0.03 0.05 -0.04 7.74 7.78 1ndaA1 ARG 330 H -0.02 0.02 -0.40 -0.55 8.46 7.51 1ndaA1 ARG 330 HA -0.11 0.21 0.63 -0.75 4.34 4.33 1ndaA1 ARG 330 HB2 -0.09 -0.00 -0.01 -0.04 1.90 1.75 1ndaA1 ARG 330 HB3 -0.20 -0.44 0.23 -0.04 1.80 1.34 1ndaA1 ARG 330 HG2 -0.87 -0.05 0.04 -0.04 1.67 0.75 1ndaA1 ARG 330 HG3 -0.27 0.06 0.04 -0.04 1.67 1.46 1ndaA1 ARG 330 HD2 -0.16 0.06 -0.01 -0.04 3.22 3.07 1ndaA1 ARG 330 HD3 -0.09 0.13 -0.08 -0.04 3.22 3.14 1ndaA1 VAL 331 H -0.08 0.13 0.09 -0.55 8.24 7.83 1ndaA1 VAL 331 HA -0.01 0.19 0.79 -0.75 4.13 4.35 1ndaA1 VAL 331 HB 0.12 -0.08 0.13 -0.04 2.12 2.25 1ndaA1 VAL 331 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 1ndaA1 VAL 331 HG23 0.06 0.04 0.02 -0.04 0.95 1.04 1ndaA1 MET 332 H -0.00 0.26 -0.00 -0.55 8.47 8.18 1ndaA1 MET 332 HA 0.04 0.07 0.70 -0.75 4.52 4.58 1ndaA1 MET 332 HB2 0.02 0.06 0.12 -0.04 2.15 2.31 1ndaA1 MET 332 HB3 0.06 -0.06 0.04 -0.04 2.03 2.02 1ndaA1 MET 332 HG2 0.04 -0.09 -0.13 -0.04 2.63 2.41 1ndaA1 MET 332 HG3 0.03 0.16 -0.18 -0.04 2.56 2.52 1ndaA1 MET 332 HE3 0.05 0.02 -0.09 -0.04 2.10 2.04 1ndaA1 LEU 333 H 0.05 0.41 -0.09 -0.55 8.37 8.20 1ndaA1 LEU 333 HA 0.04 0.16 0.76 -0.75 4.35 4.56 1ndaA1 LEU 333 HB2 0.02 0.00 -0.24 -0.04 1.64 1.38 1ndaA1 LEU 333 HB3 0.03 -0.13 -0.17 -0.04 1.64 1.34 1ndaA1 LEU 333 HG 0.03 -0.00 0.01 -0.04 1.64 1.63 1ndaA1 LEU 333 HD13 -0.05 0.01 -0.08 -0.04 0.93 0.77 1ndaA1 LEU 333 HD23 -0.00 0.03 -0.12 -0.04 0.89 0.75 1ndaA1 THR 334 H 0.06 0.22 0.15 -0.55 8.28 8.17 1ndaA1 THR 334 HA 0.05 -0.05 0.34 -0.75 4.39 3.98 1ndaA1 THR 334 HB 0.05 0.13 0.19 -0.04 4.32 4.65 1ndaA1 THR 334 HG23 0.03 0.00 -0.06 -0.04 1.22 1.15 1ndaA1 PRO 335 HA 0.03 0.08 0.29 -0.51 4.44 4.32 1ndaA1 PRO 335 HB2 0.02 0.14 -0.00 -0.04 2.28 2.39 1ndaA1 PRO 335 HB3 0.02 0.08 0.07 -0.04 2.02 2.16 1ndaA1 PRO 335 HG2 0.03 0.07 -0.02 -0.04 2.03 2.07 1ndaA1 PRO 335 HG3 0.04 0.13 0.04 -0.04 2.03 2.19 1ndaA1 PRO 335 HD2 0.05 -0.06 0.08 -0.04 3.68 3.71 1ndaA1 PRO 335 HD3 0.04 0.16 0.13 -0.04 3.65 3.94 1ndaA1 VAL 336 H 0.04 0.13 -0.50 -0.55 8.24 7.37 1ndaA1 VAL 336 HA 0.01 0.21 0.68 -0.75 4.13 4.28 1ndaA1 VAL 336 HB 0.07 0.06 0.09 -0.04 2.12 2.30 1ndaA1 VAL 336 HG13 0.14 0.01 0.02 -0.04 0.97 1.10 1ndaA1 VAL 336 HG23 0.04 0.00 -0.06 -0.04 0.95 0.89 1ndaA1 ALA 337 H 0.05 0.43 0.02 -0.55 8.40 8.36 1ndaA1 ALA 337 HA 0.07 0.01 0.44 -0.75 4.34 4.10 1ndaA1 ALA 337 HB3 0.06 -0.00 0.17 -0.04 1.41 1.59 1ndaA1 ILE 338 H 0.04 0.41 -0.13 -0.55 8.25 8.01 1ndaA1 ILE 338 HA 0.04 0.07 0.52 -0.75 4.18 4.05 1ndaA1 ILE 338 HB 0.03 0.04 0.03 -0.04 1.89 1.95 1ndaA1 ILE 338 HG12 0.03 0.17 -0.09 -0.04 1.49 1.56 1ndaA1 ILE 338 HG13 0.03 -0.13 -0.17 -0.04 1.21 0.89 1ndaA1 ILE 338 HG23 0.03 0.03 -0.10 -0.04 0.93 0.84 1ndaA1 ILE 338 HD13 0.02 -0.02 -0.13 -0.04 0.88 0.72 1ndaA1 ASN 339 H 0.02 0.21 -0.46 -0.55 8.53 7.75 1ndaA1 ASN 339 HA 0.01 0.11 0.41 -0.75 4.76 4.54 1ndaA1 ASN 339 HB2 -0.01 0.21 0.19 -0.04 2.88 3.23 1ndaA1 ASN 339 HB3 -0.04 0.01 0.02 -0.04 2.79 2.75 1ndaA1 ASN 339 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.01 1ndaA1 ASN 339 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 1ndaA1 GLU 340 H 0.03 0.61 0.06 -0.55 8.60 8.75 1ndaA1 GLU 340 HA 0.03 0.09 0.49 -0.75 4.29 4.15 1ndaA1 GLU 340 HB2 0.07 -0.09 0.25 -0.04 2.09 2.28 1ndaA1 GLU 340 HB3 0.08 0.03 0.10 -0.04 1.99 2.16 1ndaA1 GLU 340 HG2 0.15 0.06 0.10 -0.04 2.34 2.62 1ndaA1 GLU 340 HG3 0.13 0.19 0.08 -0.04 2.34 2.70 1ndaA1 ALA 341 H 0.05 0.37 -0.35 -0.55 8.40 7.92 1ndaA1 ALA 341 HA 0.06 0.01 0.16 -0.75 4.34 3.81 1ndaA1 ALA 341 HB3 0.06 -0.02 0.13 -0.04 1.41 1.54 1ndaA1 ALA 342 H 0.05 0.46 -0.17 -0.55 8.40 8.19 1ndaA1 ALA 342 HA 0.08 0.01 0.33 -0.75 4.34 4.02 1ndaA1 ALA 342 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1ndaA1 ALA 343 H 0.04 0.49 -0.34 -0.55 8.40 8.04 1ndaA1 ALA 343 HA 0.05 0.05 0.23 -0.75 4.34 3.91 1ndaA1 ALA 343 HB3 0.01 0.01 -0.18 -0.04 1.41 1.22 1ndaA1 LEU 344 H 0.04 0.29 -0.36 -0.55 8.37 7.79 1ndaA1 LEU 344 HA -0.03 0.17 0.56 -0.75 4.35 4.29 1ndaA1 LEU 344 HB2 0.02 0.08 0.06 -0.04 1.64 1.75 1ndaA1 LEU 344 HB3 0.01 -0.04 0.10 -0.04 1.64 1.67 1ndaA1 LEU 344 HG 0.00 -0.01 -0.06 -0.04 1.64 1.53 1ndaA1 LEU 344 HD13 -0.04 -0.04 -0.14 -0.04 0.93 0.68 1ndaA1 LEU 344 HD23 -0.46 0.03 -0.03 -0.04 0.89 0.39 1ndaA1 VAL 345 H 0.07 0.34 -0.05 -0.55 8.24 8.06 1ndaA1 VAL 345 HA 0.18 -0.00 0.30 -0.75 4.13 3.85 1ndaA1 VAL 345 HB 0.29 0.01 -0.04 -0.04 2.12 2.34 1ndaA1 VAL 345 HG13 0.15 0.06 0.04 -0.04 0.97 1.18 1ndaA1 VAL 345 HG23 0.24 0.05 -0.07 -0.04 0.95 1.13 1ndaA1 ASP 346 H 0.10 0.33 -0.25 -0.55 8.40 8.04 1ndaA1 ASP 346 HA 0.12 -0.01 0.19 -0.75 4.63 4.18 1ndaA1 ASP 346 HB2 0.08 -0.01 0.00 -0.04 2.71 2.74 1ndaA1 ASP 346 HB3 0.08 0.06 -0.20 -0.04 2.70 2.60 1ndaA1 THR 347 H -0.00 0.18 -0.66 -0.55 8.28 7.25 1ndaA1 THR 347 HA -0.01 0.27 0.80 -0.75 4.39 4.69 1ndaA1 THR 347 HB -0.02 0.16 0.32 -0.04 4.32 4.73 1ndaA1 THR 347 HG23 -0.02 -0.04 -0.08 -0.04 1.22 1.03 1ndaA1 VAL 348 H -0.18 0.45 0.11 -0.55 8.24 8.07 1ndaA1 VAL 348 HA -0.23 0.19 0.52 -0.75 4.13 3.87 1ndaA1 VAL 348 HB -0.39 -0.01 0.02 -0.04 2.12 1.69 1ndaA1 VAL 348 HG13 -0.57 0.05 -0.03 -0.04 0.97 0.39 1ndaA1 VAL 348 HG23 -0.82 -0.03 -0.18 -0.04 0.95 -0.12 1ndaA1 PHE 349 H -0.19 0.38 0.20 -0.55 8.34 8.18 1ndaA1 PHE 349 HA -0.22 0.16 0.89 -0.75 4.62 4.70 1ndaA1 PHE 349 HB2 -0.57 -0.01 0.05 -0.04 3.15 2.57 1ndaA1 PHE 349 HB3 -0.40 -0.00 0.13 -0.04 3.06 2.75 1ndaA1 PHE 349 HD2 -0.08 -0.00 0.01 -0.04 7.28 7.17 1ndaA1 PHE 349 HE2 -0.00 -0.05 -0.10 -0.04 7.38 7.18 1ndaA1 PHE 349 HZ 0.04 0.04 -0.22 -0.04 7.32 7.13 1ndaA1 GLY 350 H -0.26 0.13 -0.57 -0.55 8.43 7.19 1ndaA1 GLY 350 HA2 -0.25 0.07 0.70 -0.51 4.01 4.02 1ndaA1 GLY 350 HA3 -0.16 0.07 0.25 -0.51 4.01 3.66 1ndaA1 THR 351 H 0.03 -0.03 0.14 -0.55 8.28 7.88 1ndaA1 THR 351 HA -0.02 0.11 0.57 -0.75 4.39 4.30 1ndaA1 THR 351 HB 0.01 -0.03 0.02 -0.04 4.32 4.28 1ndaA1 THR 351 HG23 0.02 -0.00 0.02 -0.04 1.22 1.22 1ndaA1 ASN 352 H 0.02 -0.06 0.14 -0.55 8.53 8.09 1ndaA1 ASN 352 HA 0.01 -0.01 0.61 -0.75 4.76 4.61 1ndaA1 ASN 352 HB2 0.04 0.20 0.09 -0.04 2.88 3.17 1ndaA1 ASN 352 HB3 0.03 -0.14 0.15 -0.04 2.79 2.80 1ndaA1 ASN 352 HD21 0.06 -0.16 -0.21 -0.04 7.03 6.68 1ndaA1 ASN 352 HD22 0.05 0.46 -0.19 -0.04 7.74 8.01 1ndaA1 PRO 353 HA 0.05 0.21 0.69 -0.51 4.44 4.88 1ndaA1 PRO 353 HB2 0.13 -0.08 -0.01 -0.04 2.28 2.28 1ndaA1 PRO 353 HB3 -0.03 -0.03 0.13 -0.04 2.02 2.05 1ndaA1 PRO 353 HG2 -0.12 -0.06 0.07 -0.04 2.03 1.88 1ndaA1 PRO 353 HG3 -0.12 0.15 0.08 -0.04 2.03 2.10 1ndaA1 PRO 353 HD2 -0.00 -0.04 0.22 -0.04 3.68 3.81 1ndaA1 PRO 353 HD3 -0.03 0.37 0.12 -0.04 3.65 4.06 1ndaA1 ARG 354 H 0.32 0.21 -0.04 -0.55 8.46 8.41 1ndaA1 ARG 354 HA 0.07 -0.00 0.52 -0.75 4.34 4.17 1ndaA1 ARG 354 HB2 0.07 0.09 -0.53 -0.04 1.90 1.49 1ndaA1 ARG 354 HB3 0.04 -0.10 -0.11 -0.04 1.80 1.60 1ndaA1 ARG 354 HG2 0.05 0.18 0.06 -0.04 1.67 1.91 1ndaA1 ARG 354 HG3 0.05 -0.03 -0.15 -0.04 1.67 1.50 1ndaA1 ARG 354 HD2 0.02 0.00 0.01 -0.04 3.22 3.20 1ndaA1 ARG 354 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 1ndaA1 LYS 355 H -0.04 0.19 0.12 -0.55 8.42 8.14 1ndaA1 LYS 355 HA -0.13 0.24 0.74 -0.75 4.32 4.41 1ndaA1 LYS 355 HB2 -0.24 0.05 0.04 -0.04 1.87 1.69 1ndaA1 LYS 355 HB3 -0.65 0.09 -0.04 -0.04 1.79 1.15 1ndaA1 LYS 355 HG2 -0.27 -0.05 -0.15 -0.04 1.46 0.95 1ndaA1 LYS 355 HG3 -0.14 -0.00 -0.00 -0.04 1.46 1.28 1ndaA1 LYS 355 HD2 -0.36 -0.01 -0.06 -0.04 1.69 1.21 1ndaA1 LYS 355 HD3 -0.48 -0.01 -0.09 -0.04 1.68 1.06 1ndaA1 LYS 355 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.91 1ndaA1 LYS 355 HE3 -0.07 0.00 -0.05 -0.04 2.99 2.83 1ndaA1 THR 356 H -0.09 0.19 0.13 -0.55 8.28 7.96 1ndaA1 THR 356 HA -0.13 0.11 0.60 -0.75 4.39 4.21 1ndaA1 THR 356 HB -0.24 -0.01 0.10 -0.04 4.32 4.13 1ndaA1 THR 356 HG23 -0.48 -0.03 -0.24 -0.04 1.22 0.43 1ndaA1 ASP 357 H -0.14 0.20 0.13 -0.55 8.40 8.03 1ndaA1 ASP 357 HA -0.09 0.09 0.79 -0.75 4.63 4.67 1ndaA1 ASP 357 HB2 -0.06 0.07 0.13 -0.04 2.71 2.81 1ndaA1 ASP 357 HB3 -0.07 0.04 0.21 -0.04 2.70 2.84 1ndaA1 HIS 358 H -0.01 0.24 0.11 -0.55 8.41 8.20 1ndaA1 HIS 358 HA -0.01 0.10 0.47 -0.75 4.63 4.44 1ndaA1 HIS 358 HB2 -0.02 0.05 0.10 -0.04 3.26 3.36 1ndaA1 HIS 358 HB3 -0.01 -0.04 0.12 -0.04 3.20 3.23 1ndaA1 HIS 358 HD2 -0.01 -0.08 0.03 -0.04 6.97 6.86 1ndaA1 HIS 358 HE1 -0.02 0.07 0.05 -0.04 7.75 7.81 1ndaA1 THR 359 H 0.00 0.04 -0.41 -0.55 8.28 7.37 1ndaA1 THR 359 HA 0.02 0.09 0.53 -0.75 4.39 4.28 1ndaA1 THR 359 HB 0.01 -0.00 0.05 -0.04 4.32 4.34 1ndaA1 THR 359 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.17 1ndaA1 ARG 360 H -0.00 0.10 0.15 -0.55 8.46 8.16 1ndaA1 ARG 360 HA -0.02 -0.09 0.33 -0.75 4.34 3.80 1ndaA1 ARG 360 HB2 -0.01 0.20 -0.21 -0.04 1.90 1.84 1ndaA1 ARG 360 HB3 -0.02 0.00 0.08 -0.04 1.80 1.82 1ndaA1 ARG 360 HG2 -0.00 -0.11 -0.21 -0.04 1.67 1.30 1ndaA1 ARG 360 HG3 -0.01 0.15 -0.11 -0.04 1.67 1.67 1ndaA1 ARG 360 HD2 -0.02 0.14 0.05 -0.04 3.22 3.35 1ndaA1 ARG 360 HD3 -0.02 -0.12 0.12 -0.04 3.22 3.16 1ndaA1 VAL 361 H -0.01 0.06 -0.28 -0.55 8.24 7.46 1ndaA1 VAL 361 HA -0.02 0.14 0.71 -0.75 4.13 4.22 1ndaA1 VAL 361 HB -0.00 -0.06 0.04 -0.04 2.12 2.05 1ndaA1 VAL 361 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.79 1ndaA1 VAL 361 HG23 -0.01 0.01 -0.22 -0.04 0.95 0.69 1ndaA1 ALA 362 H -0.01 0.16 0.19 -0.55 8.40 8.19 1ndaA1 ALA 362 HA -0.03 0.23 0.81 -0.75 4.34 4.59 1ndaA1 ALA 362 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.40 1ndaA1 SER 363 H -0.02 0.67 0.43 -0.55 8.46 8.99 1ndaA1 SER 363 HA 0.02 0.11 0.64 -0.75 4.49 4.50 1ndaA1 SER 363 HB2 0.01 -0.09 0.06 -0.04 3.95 3.88 1ndaA1 SER 363 HB3 -0.01 0.06 -0.11 -0.04 3.93 3.82 1ndaA1 ALA 364 H 0.05 0.23 0.19 -0.55 8.40 8.32 1ndaA1 ALA 364 HA -0.04 0.24 0.94 -0.75 4.34 4.72 1ndaA1 ALA 364 HB3 -0.28 0.01 -0.02 -0.04 1.41 1.08 1ndaA1 VAL 365 H -0.05 0.35 0.28 -0.55 8.24 8.26 1ndaA1 VAL 365 HA 0.19 0.13 0.89 -0.75 4.13 4.58 1ndaA1 VAL 365 HB -0.11 0.02 0.18 -0.04 2.12 2.16 1ndaA1 VAL 365 HG13 0.02 -0.03 -0.05 -0.04 0.97 0.87 1ndaA1 VAL 365 HG23 -0.19 0.01 -0.03 -0.04 0.95 0.70 1ndaA1 PHE 366 H 0.32 0.16 -0.02 -0.55 8.34 8.25 1ndaA1 PHE 366 HA -0.01 0.18 0.73 -0.75 4.62 4.75 1ndaA1 PHE 366 HB2 -0.04 -0.04 0.11 -0.04 3.15 3.14 1ndaA1 PHE 366 HB3 -0.05 0.08 0.15 -0.04 3.06 3.20 1ndaA1 PHE 366 HD2 0.02 0.01 -0.04 -0.04 7.28 7.24 1ndaA1 PHE 366 HE2 0.03 0.00 -0.05 -0.04 7.38 7.33 1ndaA1 PHE 366 HZ 0.02 0.01 -0.06 -0.04 7.32 7.25 1ndaA1 SER 367 H -0.02 0.07 -0.65 -0.55 8.46 7.32 1ndaA1 SER 367 HA -0.02 0.16 0.58 -0.75 4.49 4.46 1ndaA1 SER 367 HB2 -0.04 0.12 -0.11 -0.04 3.95 3.88 1ndaA1 SER 367 HB3 -0.05 -0.12 -0.12 -0.04 3.93 3.60 1ndaA1 ILE 368 H -0.02 0.21 -0.04 -0.55 8.25 7.85 1ndaA1 ILE 368 HA -0.02 0.05 0.81 -0.75 4.18 4.27 1ndaA1 ILE 368 HB -0.02 0.06 0.13 -0.04 1.89 2.02 1ndaA1 ILE 368 HG12 -0.02 0.00 -0.22 -0.04 1.49 1.21 1ndaA1 ILE 368 HG13 -0.02 -0.09 -0.35 -0.04 1.21 0.71 1ndaA1 ILE 368 HG23 -0.03 0.01 -0.05 -0.04 0.93 0.81 1ndaA1 ILE 368 HD13 -0.04 0.02 -0.16 -0.04 0.88 0.66 1ndaA1 PRO 369 HA -0.02 0.11 0.29 -0.51 4.44 4.31 1ndaA1 PRO 369 HB2 -0.02 -0.05 -0.03 -0.04 2.28 2.13 1ndaA1 PRO 369 HB3 -0.01 -0.02 0.05 -0.04 2.02 2.00 1ndaA1 PRO 369 HG2 -0.03 0.07 0.02 -0.04 2.03 2.05 1ndaA1 PRO 369 HG3 -0.03 0.06 0.01 -0.04 2.03 2.03 1ndaA1 PRO 369 HD2 -0.01 0.01 0.13 -0.04 3.68 3.77 1ndaA1 PRO 369 HD3 0.03 0.23 0.42 -0.04 3.65 4.29 1ndaA1 PRO 370 HA -0.08 0.06 0.59 -0.51 4.44 4.50 1ndaA1 PRO 370 HB2 -0.21 -0.02 0.08 -0.04 2.28 2.09 1ndaA1 PRO 370 HB3 -0.13 0.04 0.20 -0.04 2.02 2.10 1ndaA1 PRO 370 HG2 -0.05 0.09 0.04 -0.04 2.03 2.07 1ndaA1 PRO 370 HG3 -0.03 -0.06 0.10 -0.04 2.03 1.99 1ndaA1 PRO 370 HD2 -0.00 -0.04 -0.05 -0.04 3.68 3.55 1ndaA1 PRO 370 HD3 -0.01 0.24 0.16 -0.04 3.65 3.99 1ndaA1 ILE 371 H -0.14 0.59 0.43 -0.55 8.25 8.58 1ndaA1 ILE 371 HA -0.07 0.32 1.11 -0.75 4.18 4.78 1ndaA1 ILE 371 HB -0.06 -0.18 0.21 -0.04 1.89 1.81 1ndaA1 ILE 371 HG12 -0.03 0.01 0.03 -0.04 1.49 1.46 1ndaA1 ILE 371 HG13 -0.08 0.13 -0.31 -0.04 1.21 0.91 1ndaA1 ILE 371 HG23 0.15 0.01 -0.12 -0.04 0.93 0.92 1ndaA1 ILE 371 HD13 -0.14 -0.02 -0.08 -0.04 0.88 0.60 1ndaA1 GLY 372 H -0.04 0.66 0.32 -0.55 8.43 8.82 1ndaA1 GLY 372 HA2 -0.04 0.24 0.74 -0.51 4.01 4.45 1ndaA1 GLY 372 HA3 -0.04 0.04 0.22 -0.51 4.01 3.72 1ndaA1 THR 373 H -0.01 0.67 0.36 -0.55 8.28 8.75 1ndaA1 THR 373 HA -0.06 0.18 0.98 -0.75 4.39 4.74 1ndaA1 THR 373 HB 0.16 -0.04 -0.13 -0.04 4.32 4.27 1ndaA1 THR 373 HG23 0.04 -0.01 -0.13 -0.04 1.22 1.08 1ndaA1 CYS 374 H -0.30 0.70 0.32 -0.55 8.50 8.68 1ndaA1 CYS 374 HA -0.09 0.13 0.55 -0.75 4.58 4.42 1ndaA1 CYS 374 HB2 -0.05 0.01 -0.19 -0.04 2.97 2.69 1ndaA1 CYS 374 HB3 -0.09 -0.05 -0.04 -0.04 2.97 2.76 1ndaA1 GLY 375 H -0.07 0.10 0.06 -0.55 8.43 7.98 1ndaA1 GLY 375 HA2 -0.04 -0.02 0.44 -0.51 4.01 3.88 1ndaA1 GLY 375 HA3 -0.09 0.30 0.88 -0.51 4.01 4.59 1ndaA1 LEU 376 H -0.02 0.55 0.05 -0.55 8.37 8.41 1ndaA1 LEU 376 HA 0.02 0.03 0.17 -0.75 4.35 3.83 1ndaA1 LEU 376 HB2 0.01 0.00 -0.06 -0.04 1.64 1.56 1ndaA1 LEU 376 HB3 0.04 -0.01 -0.19 -0.04 1.64 1.43 1ndaA1 LEU 376 HG 0.04 0.02 0.00 -0.04 1.64 1.66 1ndaA1 LEU 376 HD13 0.15 0.00 -0.04 -0.04 0.93 0.99 1ndaA1 LEU 376 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.81 1ndaA1 ILE 377 H 0.02 0.16 0.11 -0.55 8.25 7.99 1ndaA1 ILE 377 HA -0.03 0.17 0.73 -0.75 4.18 4.30 1ndaA1 ILE 377 HB -0.12 -0.13 0.05 -0.04 1.89 1.65 1ndaA1 ILE 377 HG12 -0.04 0.11 0.05 -0.04 1.49 1.58 1ndaA1 ILE 377 HG13 -0.03 -0.23 -0.09 -0.04 1.21 0.82 1ndaA1 ILE 377 HG23 -0.18 0.05 -0.09 -0.04 0.93 0.67 1ndaA1 ILE 377 HD13 -0.03 0.05 -0.16 -0.04 0.88 0.70 1ndaA1 GLU 378 H -0.06 0.18 0.09 -0.55 8.60 8.27 1ndaA1 GLU 378 HA -0.08 0.10 0.42 -0.75 4.29 3.98 1ndaA1 GLU 378 HB2 0.00 -0.01 0.13 -0.04 2.09 2.18 1ndaA1 GLU 378 HB3 -0.01 -0.04 0.07 -0.04 1.99 1.96 1ndaA1 GLU 378 HG2 -0.17 0.06 -0.16 -0.04 2.34 2.03 1ndaA1 GLU 378 HG3 0.05 0.02 -0.04 -0.04 2.34 2.34 1ndaA1 GLU 379 H -0.05 0.05 -0.35 -0.55 8.60 7.71 1ndaA1 GLU 379 HA -0.17 0.12 0.06 -0.75 4.29 3.55 1ndaA1 GLU 379 HB2 -0.00 -0.01 -0.03 -0.04 2.09 2.00 1ndaA1 GLU 379 HB3 -0.00 0.11 0.05 -0.04 1.99 2.10 1ndaA1 GLU 379 HG2 0.06 0.10 -0.00 -0.04 2.34 2.45 1ndaA1 GLU 379 HG3 0.01 -0.03 -0.04 -0.04 2.34 2.23 1ndaA1 VAL 380 H -0.04 0.36 -0.45 -0.55 8.24 7.55 1ndaA1 VAL 380 HA -0.01 0.25 0.88 -0.75 4.13 4.49 1ndaA1 VAL 380 HB 0.01 0.00 -0.05 -0.04 2.12 2.04 1ndaA1 VAL 380 HG13 0.01 0.02 -0.06 -0.04 0.97 0.89 1ndaA1 VAL 380 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.80 1ndaA1 ALA 381 H -0.00 0.33 0.02 -0.55 8.40 8.19 1ndaA1 ALA 381 HA 0.22 0.09 0.52 -0.75 4.34 4.42 1ndaA1 ALA 381 HB3 0.03 0.02 0.01 -0.04 1.41 1.42 1ndaA1 SER 382 H -0.11 0.42 -0.15 -0.55 8.46 8.07 1ndaA1 SER 382 HA 0.03 0.06 0.19 -0.75 4.49 4.02 1ndaA1 SER 382 HB2 -0.07 0.12 -0.03 -0.04 3.95 3.92 1ndaA1 SER 382 HB3 -0.57 -0.09 -0.01 -0.04 3.93 3.22 1ndaA1 LYS 383 H -0.00 0.16 -0.80 -0.55 8.42 7.22 1ndaA1 LYS 383 HA 0.01 0.16 0.75 -0.75 4.32 4.48 1ndaA1 LYS 383 HB2 -0.01 0.13 0.07 -0.04 1.87 2.02 1ndaA1 LYS 383 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.76 1ndaA1 LYS 383 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 1ndaA1 LYS 383 HG3 -0.01 -0.00 -0.05 -0.04 1.46 1.36 1ndaA1 LYS 383 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 1ndaA1 LYS 383 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 1ndaA1 LYS 383 HE2 -0.01 0.02 0.21 -0.04 2.99 3.17 1ndaA1 LYS 383 HE3 -0.01 0.04 0.05 -0.04 2.99 3.03 1ndaA1 ARG 384 H 0.03 0.27 -0.13 -0.55 8.46 8.08 1ndaA1 ARG 384 HA -0.15 0.16 0.86 -0.75 4.34 4.45 1ndaA1 ARG 384 HB2 0.01 -0.04 0.18 -0.04 1.90 2.01 1ndaA1 ARG 384 HB3 -0.64 -0.06 0.00 -0.04 1.80 1.06 1ndaA1 ARG 384 HG2 -0.11 -0.04 0.01 -0.04 1.67 1.49 1ndaA1 ARG 384 HG3 -0.09 0.05 -0.04 -0.04 1.67 1.55 1ndaA1 ARG 384 HD2 -0.01 0.01 -0.07 -0.04 3.22 3.11 1ndaA1 ARG 384 HD3 0.05 0.05 -0.12 -0.04 3.22 3.15 1ndaA1 TYR 385 H 0.12 0.53 0.07 -0.55 8.29 8.46 1ndaA1 TYR 385 HA 0.03 0.17 0.88 -0.75 4.56 4.87 1ndaA1 TYR 385 HB2 0.03 0.00 -0.05 -0.04 3.06 3.01 1ndaA1 TYR 385 HB3 0.04 -0.11 0.08 -0.04 2.98 2.95 1ndaA1 TYR 385 HD2 0.01 0.02 0.05 -0.04 7.15 7.20 1ndaA1 TYR 385 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 1ndaA1 GLU 386 H 0.15 0.07 0.13 -0.55 8.60 8.40 1ndaA1 GLU 386 HA 0.08 0.18 0.37 -0.75 4.29 4.17 1ndaA1 GLU 386 HB2 0.06 0.04 0.07 -0.04 2.09 2.21 1ndaA1 GLU 386 HB3 0.09 -0.08 0.12 -0.04 1.99 2.07 1ndaA1 GLU 386 HG2 0.06 -0.02 -0.18 -0.04 2.34 2.16 1ndaA1 GLU 386 HG3 0.05 0.04 -0.01 -0.04 2.34 2.38 1ndaA1 VAL 387 H 0.15 0.06 0.09 -0.55 8.24 7.99 1ndaA1 VAL 387 HA 0.17 0.54 0.78 -0.75 4.13 4.87 1ndaA1 VAL 387 HB 0.12 0.09 0.08 -0.04 2.12 2.37 1ndaA1 VAL 387 HG13 0.15 -0.04 0.03 -0.04 0.97 1.06 1ndaA1 VAL 387 HG23 0.23 -0.02 -0.07 -0.04 0.95 1.05 1ndaA1 VAL 388 H 0.22 0.51 0.26 -0.55 8.24 8.68 1ndaA1 VAL 388 HA 0.11 0.13 0.97 -0.75 4.13 4.59 1ndaA1 VAL 388 HB 0.17 -0.02 0.06 -0.04 2.12 2.29 1ndaA1 VAL 388 HG13 0.02 0.03 -0.12 -0.04 0.97 0.86 1ndaA1 VAL 388 HG23 0.09 -0.01 -0.27 -0.04 0.95 0.72 1ndaA1 ALA 389 H 0.05 0.43 0.28 -0.55 8.40 8.62 1ndaA1 ALA 389 HA -0.38 0.24 1.05 -0.75 4.34 4.49 1ndaA1 ALA 389 HB3 -0.30 0.01 0.06 -0.04 1.41 1.15 1ndaA1 VAL 390 H -0.57 0.57 0.33 -0.55 8.24 8.02 1ndaA1 VAL 390 HA -0.05 0.18 1.08 -0.75 4.13 4.58 1ndaA1 VAL 390 HB -1.21 -0.01 0.09 -0.04 2.12 0.95 1ndaA1 VAL 390 HG13 -0.05 -0.01 -0.15 -0.04 0.97 0.71 1ndaA1 VAL 390 HG23 -0.05 -0.01 -0.19 -0.04 0.95 0.66 1ndaA1 TYR 391 H 0.24 0.78 0.31 -0.55 8.29 9.06 1ndaA1 TYR 391 HA -0.11 0.13 0.94 -0.75 4.56 4.77 1ndaA1 TYR 391 HB2 -0.04 -0.08 0.21 -0.04 3.06 3.11 1ndaA1 TYR 391 HB3 -0.02 0.09 -0.07 -0.04 2.98 2.94 1ndaA1 TYR 391 HD2 -0.07 0.00 -0.34 -0.04 7.15 6.70 1ndaA1 TYR 391 HE2 -0.01 0.36 -0.16 -0.04 6.85 7.00 1ndaA1 LEU 392 H 0.05 0.32 0.15 -0.55 8.37 8.35 1ndaA1 LEU 392 HA 0.10 0.19 0.95 -0.75 4.35 4.84 1ndaA1 LEU 392 HB2 0.11 -0.10 -0.24 -0.04 1.64 1.37 1ndaA1 LEU 392 HB3 0.10 0.05 0.05 -0.04 1.64 1.81 1ndaA1 LEU 392 HG 0.14 -0.06 -0.10 -0.04 1.64 1.58 1ndaA1 LEU 392 HD13 0.09 0.01 -0.19 -0.04 0.93 0.81 1ndaA1 LEU 392 HD23 0.09 -0.02 -0.09 -0.04 0.89 0.83 1ndaA1 SER 393 H 0.13 0.41 0.25 -0.55 8.46 8.71 1ndaA1 SER 393 HA 0.16 0.12 0.63 -0.75 4.49 4.65 1ndaA1 SER 393 HB2 0.17 0.07 -0.06 -0.04 3.95 4.09 1ndaA1 SER 393 HB3 0.26 -0.03 0.15 -0.04 3.93 4.27 1ndaA1 SER 394 H 0.17 0.25 0.14 -0.55 8.46 8.48 1ndaA1 SER 394 HA 0.06 0.55 1.14 -0.75 4.49 5.48 1ndaA1 SER 394 HB2 0.08 0.01 -0.01 -0.04 3.95 3.98 1ndaA1 SER 394 HB3 0.03 0.01 -0.06 -0.04 3.93 3.86 1ndaA1 PHE 395 H -0.30 0.45 0.27 -0.55 8.34 8.21 1ndaA1 PHE 395 HA 0.07 0.10 0.66 -0.75 4.62 4.70 1ndaA1 PHE 395 HB2 0.06 0.05 -0.05 -0.04 3.15 3.17 1ndaA1 PHE 395 HB3 0.07 0.09 -0.20 -0.04 3.06 2.98 1ndaA1 PHE 395 HD2 0.09 -0.00 -0.47 -0.04 7.28 6.86 1ndaA1 PHE 395 HE2 0.04 -0.03 -0.09 -0.04 7.38 7.26 1ndaA1 PHE 395 HZ -0.48 -0.02 -0.02 -0.04 7.32 6.76 1ndaA1 THR 396 H 0.16 0.16 0.09 -0.55 8.28 8.14 1ndaA1 THR 396 HA 0.05 0.27 0.85 -0.75 4.39 4.80 1ndaA1 THR 396 HB 0.10 -0.09 0.11 -0.04 4.32 4.40 1ndaA1 THR 396 HG23 0.08 0.04 -0.17 -0.04 1.22 1.12 1ndaA1 PRO 397 HA 0.30 0.05 0.46 -0.51 4.44 4.75 1ndaA1 PRO 397 HB2 0.13 -0.07 0.03 -0.04 2.28 2.33 1ndaA1 PRO 397 HB3 0.15 -0.00 0.07 -0.04 2.02 2.20 1ndaA1 PRO 397 HG2 0.18 0.03 0.07 -0.04 2.03 2.26 1ndaA1 PRO 397 HG3 0.16 0.05 0.04 -0.04 2.03 2.23 1ndaA1 PRO 397 HD2 0.16 0.28 0.28 -0.04 3.68 4.36 1ndaA1 PRO 397 HD3 -0.03 0.35 0.41 -0.04 3.65 4.33 1ndaA1 LEU 398 H 0.09 0.18 0.16 -0.55 8.37 8.25 1ndaA1 LEU 398 HA 0.06 0.13 0.40 -0.75 4.35 4.19 1ndaA1 LEU 398 HB2 0.03 0.02 0.18 -0.04 1.64 1.84 1ndaA1 LEU 398 HB3 0.03 0.01 0.08 -0.04 1.64 1.72 1ndaA1 LEU 398 HG 0.02 0.04 0.05 -0.04 1.64 1.70 1ndaA1 LEU 398 HD13 0.01 0.01 -0.05 -0.04 0.93 0.87 1ndaA1 LEU 398 HD23 0.02 0.00 0.07 -0.04 0.89 0.94 1ndaA1 MET 399 H 0.03 0.09 -0.17 -0.55 8.47 7.87 1ndaA1 MET 399 HA 0.14 0.12 0.22 -0.75 4.52 4.24 1ndaA1 MET 399 HB2 0.09 0.09 0.05 -0.04 2.15 2.34 1ndaA1 MET 399 HB3 0.00 -0.03 0.06 -0.04 2.03 2.01 1ndaA1 MET 399 HG2 -0.18 -0.05 -0.08 -0.04 2.63 2.28 1ndaA1 MET 399 HG3 -0.54 0.09 -0.43 -0.04 2.56 1.64 1ndaA1 MET 399 HE3 -0.14 0.01 -0.11 -0.04 2.10 1.82 1ndaA1 HIS 400 H 0.06 0.41 -0.78 -0.55 8.41 7.55 1ndaA1 HIS 400 HA 0.06 0.06 0.69 -0.75 4.63 4.70 1ndaA1 HIS 400 HB2 0.03 0.10 0.02 -0.04 3.26 3.37 1ndaA1 HIS 400 HB3 -0.03 0.14 -0.06 -0.04 3.20 3.20 1ndaA1 HIS 400 HD2 0.02 0.02 0.02 -0.04 6.97 6.98 1ndaA1 HIS 400 HE1 0.02 0.02 -0.04 -0.04 7.75 7.70 1ndaA1 ASN 401 H 0.08 0.39 -0.05 -0.55 8.53 8.40 1ndaA1 ASN 401 HA 0.05 0.07 0.73 -0.75 4.76 4.85 1ndaA1 ASN 401 HB2 0.03 0.10 0.21 -0.04 2.88 3.18 1ndaA1 ASN 401 HB3 0.02 -0.01 0.04 -0.04 2.79 2.80 1ndaA1 ASN 401 HD21 0.06 -0.00 -0.03 -0.04 7.03 7.01 1ndaA1 ASN 401 HD22 0.05 -0.01 0.05 -0.04 7.74 7.78 1ndaA1 ILE 402 H 0.00 0.41 -0.08 -0.55 8.25 8.04 1ndaA1 ILE 402 HA -0.07 0.13 0.31 -0.75 4.18 3.79 1ndaA1 ILE 402 HB -0.32 0.08 0.06 -0.04 1.89 1.68 1ndaA1 ILE 402 HG12 -0.03 0.00 -0.01 -0.04 1.49 1.41 1ndaA1 ILE 402 HG13 -0.45 0.11 -0.26 -0.04 1.21 0.57 1ndaA1 ILE 402 HG23 -0.08 -0.01 -0.03 -0.04 0.93 0.77 1ndaA1 ILE 402 HD13 -0.11 -0.03 -0.09 -0.04 0.88 0.61 1ndaA1 SER 403 H 0.08 -0.05 -0.46 -0.55 8.46 7.48 1ndaA1 SER 403 HA 0.17 0.19 0.85 -0.75 4.49 4.95 1ndaA1 SER 403 HB2 0.30 -0.02 0.13 -0.04 3.95 4.31 1ndaA1 SER 403 HB3 0.29 0.34 0.22 -0.04 3.93 4.74 1ndaA1 GLY 404 H 0.08 0.22 -0.28 -0.55 8.43 7.91 1ndaA1 GLY 404 HA2 0.03 0.07 0.26 -0.51 4.01 3.86 1ndaA1 GLY 404 HA3 0.05 0.23 0.77 -0.51 4.01 4.55 1ndaA1 SER 405 H 0.03 0.09 -0.10 -0.55 8.46 7.94 1ndaA1 SER 405 HA -0.36 0.18 0.82 -0.75 4.49 4.37 1ndaA1 SER 405 HB2 -0.43 -0.03 0.20 -0.04 3.95 3.66 1ndaA1 SER 405 HB3 -0.98 -0.02 0.16 -0.04 3.93 3.04 1ndaA1 LYS 406 H -0.04 0.40 -0.32 -0.55 8.42 7.90 1ndaA1 LYS 406 HA -0.00 0.10 0.25 -0.75 4.32 3.92 1ndaA1 LYS 406 HB2 0.05 0.01 -0.08 -0.04 1.87 1.81 1ndaA1 LYS 406 HB3 0.04 -0.04 0.05 -0.04 1.79 1.80 1ndaA1 LYS 406 HG2 0.03 -0.01 0.07 -0.04 1.46 1.51 1ndaA1 LYS 406 HG3 0.02 -0.00 -0.02 -0.04 1.46 1.42 1ndaA1 LYS 406 HD2 0.04 -0.05 0.01 -0.04 1.69 1.66 1ndaA1 LYS 406 HD3 0.04 0.04 0.05 -0.04 1.68 1.76 1ndaA1 LYS 406 HE2 0.08 -0.13 0.07 -0.04 2.99 2.97 1ndaA1 LYS 406 HE3 0.08 -0.04 0.02 -0.04 2.99 3.00 1ndaA1 TYR 407 H -0.09 0.09 -0.39 -0.55 8.29 7.35 1ndaA1 TYR 407 HA -0.01 0.08 0.45 -0.75 4.56 4.32 1ndaA1 TYR 407 HB2 -0.02 -0.01 0.06 -0.04 3.06 3.05 1ndaA1 TYR 407 HB3 -0.01 0.02 0.06 -0.04 2.98 3.01 1ndaA1 TYR 407 HD2 -0.03 -0.03 -0.14 -0.04 7.15 6.91 1ndaA1 TYR 407 HE2 -0.04 0.05 -0.02 -0.04 6.85 6.81 1ndaA1 LYS 408 H -0.42 0.50 -0.49 -0.55 8.42 7.46 1ndaA1 LYS 408 HA -0.06 0.04 0.44 -0.75 4.32 3.98 1ndaA1 LYS 408 HB2 -0.61 0.18 0.24 -0.04 1.87 1.64 1ndaA1 LYS 408 HB3 -0.36 -0.11 0.08 -0.04 1.79 1.37 1ndaA1 LYS 408 HG2 -0.26 0.02 -0.02 -0.04 1.46 1.16 1ndaA1 LYS 408 HG3 -1.05 -0.02 0.05 -0.04 1.46 0.40 1ndaA1 LYS 408 HD2 -0.87 -0.01 0.06 -0.04 1.69 0.82 1ndaA1 LYS 408 HD3 -0.44 -0.10 0.02 -0.04 1.68 1.12 1ndaA1 LYS 408 HE2 -0.07 0.02 -0.06 -0.04 2.99 2.83 1ndaA1 LYS 408 HE3 -0.21 0.05 -0.00 -0.04 2.99 2.79 1ndaA1 THR 409 H -0.00 0.28 0.24 -0.55 8.28 8.25 1ndaA1 THR 409 HA -0.04 0.14 0.52 -0.75 4.39 4.25 1ndaA1 THR 409 HB -0.03 -0.07 -0.03 -0.04 4.32 4.16 1ndaA1 THR 409 HG23 -0.03 -0.02 -0.25 -0.04 1.22 0.87 1ndaA1 PHE 410 H -0.24 0.63 0.32 -0.55 8.34 8.50 1ndaA1 PHE 410 HA -0.17 0.29 0.99 -0.75 4.62 4.98 1ndaA1 PHE 410 HB2 -0.38 -0.03 0.14 -0.04 3.15 2.84 1ndaA1 PHE 410 HB3 -1.37 -0.03 0.23 -0.04 3.06 1.85 1ndaA1 PHE 410 HD2 -0.07 -0.06 -0.13 -0.04 7.28 6.98 1ndaA1 PHE 410 HE2 0.08 -0.01 -0.19 -0.04 7.38 7.22 1ndaA1 PHE 410 HZ 0.07 -0.07 -0.18 -0.04 7.32 7.09 1ndaA1 VAL 411 H -0.45 0.40 0.28 -0.55 8.24 7.92 1ndaA1 VAL 411 HA -0.04 0.33 1.08 -0.75 4.13 4.74 1ndaA1 VAL 411 HB -0.14 -0.11 0.13 -0.04 2.12 1.96 1ndaA1 VAL 411 HG13 -0.00 -0.03 -0.20 -0.04 0.97 0.70 1ndaA1 VAL 411 HG23 -0.05 0.02 -0.18 -0.04 0.95 0.70 1ndaA1 ALA 412 H 0.10 0.65 0.32 -0.55 8.40 8.92 1ndaA1 ALA 412 HA 0.02 0.17 0.90 -0.75 4.34 4.67 1ndaA1 ALA 412 HB3 0.34 0.01 -0.00 -0.04 1.41 1.72 1ndaA1 LYS 413 H 0.07 0.57 0.33 -0.55 8.42 8.84 1ndaA1 LYS 413 HA 0.10 0.50 1.18 -0.75 4.32 5.34 1ndaA1 LYS 413 HB2 0.09 -0.04 -0.01 -0.04 1.87 1.86 1ndaA1 LYS 413 HB3 0.16 -0.10 0.04 -0.04 1.79 1.84 1ndaA1 LYS 413 HG2 0.08 0.10 -0.04 -0.04 1.46 1.56 1ndaA1 LYS 413 HG3 0.09 -0.01 -0.04 -0.04 1.46 1.45 1ndaA1 LYS 413 HD2 0.05 -0.10 -0.07 -0.04 1.69 1.52 1ndaA1 LYS 413 HD3 0.06 -0.06 -0.08 -0.04 1.68 1.56 1ndaA1 LYS 413 HE2 0.14 0.05 -0.12 -0.04 2.99 3.02 1ndaA1 LYS 413 HE3 0.12 0.06 -0.10 -0.04 2.99 3.03 1ndaA1 ILE 414 H 0.07 0.66 0.33 -0.55 8.25 8.77 1ndaA1 ILE 414 HA -0.09 0.24 1.05 -0.75 4.18 4.63 1ndaA1 ILE 414 HB -0.24 -0.03 0.19 -0.04 1.89 1.77 1ndaA1 ILE 414 HG12 -0.13 0.01 -0.05 -0.04 1.49 1.28 1ndaA1 ILE 414 HG13 -0.02 -0.04 -0.33 -0.04 1.21 0.78 1ndaA1 ILE 414 HG23 -0.46 0.00 -0.09 -0.04 0.93 0.34 1ndaA1 ILE 414 HD13 -0.21 0.01 0.01 -0.04 0.88 0.65 1ndaA1 ILE 415 H -0.03 0.62 0.32 -0.55 8.25 8.61 1ndaA1 ILE 415 HA 0.02 0.30 1.23 -0.75 4.18 4.98 1ndaA1 ILE 415 HB -0.00 -0.00 0.08 -0.04 1.89 1.92 1ndaA1 ILE 415 HG12 0.09 0.15 -0.00 -0.04 1.49 1.68 1ndaA1 ILE 415 HG13 -0.03 -0.16 0.12 -0.04 1.21 1.10 1ndaA1 ILE 415 HG23 0.07 -0.03 -0.06 -0.04 0.93 0.87 1ndaA1 ILE 415 HD13 -0.03 -0.02 -0.25 -0.04 0.88 0.54 1ndaA1 THR 416 H 0.00 0.47 0.36 -0.55 8.28 8.57 1ndaA1 THR 416 HA -0.12 0.14 0.84 -0.75 4.39 4.50 1ndaA1 THR 416 HB 0.08 0.11 -0.06 -0.04 4.32 4.40 1ndaA1 THR 416 HG23 0.18 -0.04 -0.36 -0.04 1.22 0.96 1ndaA1 ASN 417 H -0.18 0.64 0.19 -0.55 8.53 8.64 1ndaA1 ASN 417 HA -0.12 0.15 0.94 -0.75 4.76 4.97 1ndaA1 ASN 417 HB2 -0.68 0.08 0.17 -0.04 2.88 2.41 1ndaA1 ASN 417 HB3 -0.17 0.01 0.26 -0.04 2.79 2.85 1ndaA1 ASN 417 HD21 0.12 0.07 -0.03 -0.04 7.03 7.16 1ndaA1 ASN 417 HD22 0.01 0.04 0.01 -0.04 7.74 7.77 1ndaA1 HIS 418 H 0.18 0.56 0.19 -0.55 8.41 8.80 1ndaA1 HIS 418 HA 0.08 0.06 0.14 -0.75 4.63 4.15 1ndaA1 HIS 418 HB2 0.15 -0.10 -0.26 -0.04 3.26 3.01 1ndaA1 HIS 418 HB3 0.12 0.05 -0.13 -0.04 3.20 3.19 1ndaA1 HIS 418 HD2 0.10 0.00 -0.09 -0.04 6.97 6.93 1ndaA1 HIS 418 HE1 0.17 0.05 -0.01 -0.04 7.75 7.91 1ndaA1 SER 419 H 0.08 0.06 -0.43 -0.55 8.46 7.63 1ndaA1 SER 419 HA -0.03 0.11 0.08 -0.75 4.49 3.89 1ndaA1 SER 419 HB2 0.06 0.04 -0.00 -0.04 3.95 4.00 1ndaA1 SER 419 HB3 0.04 0.06 0.13 -0.04 3.93 4.12 1ndaA1 ASP 420 H 0.00 -0.06 -0.44 -0.55 8.40 7.35 1ndaA1 ASP 420 HA -0.01 0.15 0.58 -0.75 4.63 4.59 1ndaA1 ASP 420 HB2 0.00 0.05 0.12 -0.04 2.71 2.84 1ndaA1 ASP 420 HB3 0.01 0.04 -0.38 -0.04 2.70 2.34 1ndaA1 GLY 421 H 0.00 0.40 0.18 -0.55 8.43 8.46 1ndaA1 GLY 421 HA2 0.04 0.02 0.23 -0.51 4.01 3.79 1ndaA1 GLY 421 HA3 0.00 0.10 0.23 -0.51 4.01 3.84 1ndaA1 THR 422 H -0.04 0.04 -0.11 -0.55 8.28 7.63 1ndaA1 THR 422 HA -0.06 0.23 0.58 -0.75 4.39 4.39 1ndaA1 THR 422 HB -0.06 0.12 -0.05 -0.04 4.32 4.29 1ndaA1 THR 422 HG23 -0.02 0.05 -0.05 -0.04 1.22 1.17 1ndaA1 VAL 423 H -0.11 0.54 0.23 -0.55 8.24 8.34 1ndaA1 VAL 423 HA -0.21 -0.01 0.55 -0.75 4.13 3.70 1ndaA1 VAL 423 HB -0.17 0.04 0.02 -0.04 2.12 1.97 1ndaA1 VAL 423 HG13 -0.37 -0.02 -0.21 -0.04 0.97 0.34 1ndaA1 VAL 423 HG23 -0.53 -0.01 -0.27 -0.04 0.95 0.11 1ndaA1 LEU 424 H -0.15 0.47 0.45 -0.55 8.37 8.59 1ndaA1 LEU 424 HA -0.11 0.17 0.75 -0.75 4.35 4.41 1ndaA1 LEU 424 HB2 -0.11 0.03 -0.03 -0.04 1.64 1.48 1ndaA1 LEU 424 HB3 -0.11 -0.10 0.04 -0.04 1.64 1.43 1ndaA1 LEU 424 HG -0.26 -0.03 0.06 -0.04 1.64 1.37 1ndaA1 LEU 424 HD13 -0.46 -0.03 -0.17 -0.04 0.93 0.23 1ndaA1 LEU 424 HD23 -0.42 0.02 -0.05 -0.04 0.89 0.39 1ndaA1 GLY 425 H -0.12 0.38 0.23 -0.55 8.43 8.39 1ndaA1 GLY 425 HA2 -0.16 0.24 0.81 -0.51 4.01 4.39 1ndaA1 GLY 425 HA3 -0.08 0.14 0.26 -0.51 4.01 3.83 1ndaA1 VAL 426 H -0.29 0.59 0.32 -0.55 8.24 8.30 1ndaA1 VAL 426 HA -0.15 0.30 1.02 -0.75 4.13 4.55 1ndaA1 VAL 426 HB -0.09 -0.06 0.10 -0.04 2.12 2.03 1ndaA1 VAL 426 HG13 0.01 0.01 -0.02 -0.04 0.97 0.94 1ndaA1 VAL 426 HG23 -0.11 0.00 -0.07 -0.04 0.95 0.72 1ndaA1 HIS 427 H 0.02 0.63 0.33 -0.55 8.41 8.84 1ndaA1 HIS 427 HA -0.01 0.16 0.90 -0.75 4.63 4.92 1ndaA1 HIS 427 HB2 -0.00 -0.08 0.08 -0.04 3.26 3.22 1ndaA1 HIS 427 HB3 0.00 -0.04 0.05 -0.04 3.20 3.17 1ndaA1 HIS 427 HD2 -0.02 0.02 -0.32 -0.04 6.97 6.61 1ndaA1 HIS 427 HE1 -0.08 0.09 -0.36 -0.04 7.75 7.36 1ndaA1 LEU 428 H 0.01 0.73 0.41 -0.55 8.37 8.97 1ndaA1 LEU 428 HA -0.14 0.35 1.08 -0.75 4.35 4.89 1ndaA1 LEU 428 HB2 -0.20 -0.03 -0.04 -0.04 1.64 1.32 1ndaA1 LEU 428 HB3 -0.17 0.12 0.19 -0.04 1.64 1.74 1ndaA1 LEU 428 HG 0.00 -0.10 -0.17 -0.04 1.64 1.33 1ndaA1 LEU 428 HD13 0.03 -0.05 -0.02 -0.04 0.93 0.85 1ndaA1 LEU 428 HD23 0.13 0.01 -0.12 -0.04 0.89 0.87 1ndaA1 LEU 429 H -0.36 0.49 0.38 -0.55 8.37 8.33 1ndaA1 LEU 429 HA -0.14 0.23 0.98 -0.75 4.35 4.67 1ndaA1 LEU 429 HB2 -0.09 -0.04 0.11 -0.04 1.64 1.57 1ndaA1 LEU 429 HB3 -0.14 -0.12 0.16 -0.04 1.64 1.50 1ndaA1 LEU 429 HG -0.13 0.10 -0.17 -0.04 1.64 1.40 1ndaA1 LEU 429 HD13 -0.07 0.01 -0.09 -0.04 0.93 0.73 1ndaA1 LEU 429 HD23 -0.06 0.00 -0.10 -0.04 0.89 0.69 1ndaA1 GLY 430 H -0.11 0.61 0.16 -0.55 8.43 8.54 1ndaA1 GLY 430 HA2 -0.01 0.06 0.28 -0.51 4.01 3.83 1ndaA1 GLY 430 HA3 -0.01 0.18 0.83 -0.51 4.01 4.50 1ndaA1 ASP 431 H 0.14 0.18 0.13 -0.55 8.40 8.30 1ndaA1 ASP 431 HA 0.06 0.01 0.40 -0.75 4.63 4.34 1ndaA1 ASP 431 HB2 0.15 0.01 0.11 -0.04 2.71 2.93 1ndaA1 ASP 431 HB3 0.10 0.03 0.07 -0.04 2.70 2.85 1ndaA1 ASN 432 H 0.05 0.14 0.20 -0.55 8.53 8.37 1ndaA1 ASN 432 HA 0.04 -0.01 0.30 -0.75 4.76 4.34 1ndaA1 ASN 432 HB2 0.10 0.34 0.08 -0.04 2.88 3.35 1ndaA1 ASN 432 HB3 0.06 -0.09 0.16 -0.04 2.79 2.88 1ndaA1 ASN 432 HD21 0.01 0.05 -0.06 -0.04 7.03 7.00 1ndaA1 ASN 432 HD22 0.03 -0.02 -0.07 -0.04 7.74 7.64 1ndaA1 ALA 433 H 0.03 0.49 -0.24 -0.55 8.40 8.13 1ndaA1 ALA 433 HA 0.07 0.04 0.20 -0.75 4.34 3.89 1ndaA1 ALA 433 HB3 -0.07 0.01 -0.19 -0.04 1.41 1.11 1ndaA1 PRO 434 HA -0.08 0.06 0.29 -0.51 4.44 4.20 1ndaA1 PRO 434 HB2 -0.07 0.04 -0.11 -0.04 2.28 2.11 1ndaA1 PRO 434 HB3 -0.26 0.02 -0.03 -0.04 2.02 1.71 1ndaA1 PRO 434 HG2 -0.49 0.06 -0.04 -0.04 2.03 1.53 1ndaA1 PRO 434 HG3 -0.46 0.14 -0.06 -0.04 2.03 1.60 1ndaA1 PRO 434 HD2 -0.06 0.00 -0.13 -0.04 3.68 3.45 1ndaA1 PRO 434 HD3 -0.12 0.12 -0.05 -0.04 3.65 3.56 1ndaA1 GLU 435 H 0.01 0.15 -0.29 -0.55 8.60 7.93 1ndaA1 GLU 435 HA 0.03 0.08 0.52 -0.75 4.29 4.16 1ndaA1 GLU 435 HB2 0.03 0.10 0.05 -0.04 2.09 2.23 1ndaA1 GLU 435 HB3 0.02 0.03 -0.02 -0.04 1.99 1.98 1ndaA1 GLU 435 HG2 0.04 -0.10 -0.01 -0.04 2.34 2.24 1ndaA1 GLU 435 HG3 0.03 0.03 0.01 -0.04 2.34 2.37 1ndaA1 ILE 436 H 0.04 0.50 -0.13 -0.55 8.25 8.11 1ndaA1 ILE 436 HA 0.04 0.03 0.41 -0.75 4.18 3.91 1ndaA1 ILE 436 HB 0.09 0.12 0.10 -0.04 1.89 2.16 1ndaA1 ILE 436 HG12 0.07 -0.10 -0.01 -0.04 1.49 1.41 1ndaA1 ILE 436 HG13 0.08 0.24 0.06 -0.04 1.21 1.54 1ndaA1 ILE 436 HG23 0.11 -0.02 -0.08 -0.04 0.93 0.90 1ndaA1 ILE 436 HD13 0.21 -0.02 -0.25 -0.04 0.88 0.78 1ndaA1 ILE 437 H 0.02 0.46 -0.20 -0.55 8.25 7.98 1ndaA1 ILE 437 HA 0.02 0.01 0.06 -0.75 4.18 3.53 1ndaA1 ILE 437 HB -0.00 0.09 0.01 -0.04 1.89 1.95 1ndaA1 ILE 437 HG12 -0.03 -0.06 -0.27 -0.04 1.49 1.09 1ndaA1 ILE 437 HG13 -0.02 -0.03 -0.11 -0.04 1.21 1.01 1ndaA1 ILE 437 HG23 -0.01 0.09 -0.16 -0.04 0.93 0.81 1ndaA1 ILE 437 HD13 -0.02 0.02 -0.23 -0.04 0.88 0.61 1ndaA1 GLN 438 H 0.01 0.36 -0.58 -0.55 8.47 7.72 1ndaA1 GLN 438 HA 0.00 0.02 0.33 -0.75 4.36 3.96 1ndaA1 GLN 438 HB2 0.01 0.20 0.12 -0.04 2.15 2.43 1ndaA1 GLN 438 HB3 0.00 0.02 -0.11 -0.04 2.02 1.88 1ndaA1 GLN 438 HG2 0.02 -0.01 -0.00 -0.04 2.40 2.36 1ndaA1 GLN 438 HG3 0.02 0.01 0.00 -0.04 2.39 2.38 1ndaA1 GLN 438 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 1ndaA1 GLN 438 HE22 0.01 0.00 -0.02 -0.04 7.69 7.65 1ndaA1 GLY 439 H 0.00 0.34 -0.03 -0.55 8.43 8.20 1ndaA1 GLY 439 HA2 -0.02 0.08 0.60 -0.51 4.01 4.15 1ndaA1 GLY 439 HA3 -0.02 0.10 0.31 -0.51 4.01 3.89 1ndaA1 VAL 440 H 0.01 0.24 -0.44 -0.55 8.24 7.50 1ndaA1 VAL 440 HA 0.04 0.06 0.34 -0.75 4.13 3.81 1ndaA1 VAL 440 HB 0.04 0.12 0.06 -0.04 2.12 2.30 1ndaA1 VAL 440 HG13 0.11 -0.01 -0.09 -0.04 0.97 0.94 1ndaA1 VAL 440 HG23 0.10 0.02 -0.08 -0.04 0.95 0.95 1ndaA1 GLY 441 H 0.00 0.37 -0.25 -0.55 8.43 8.01 1ndaA1 GLY 441 HA2 -0.00 0.03 0.39 -0.51 4.01 3.92 1ndaA1 GLY 441 HA3 -0.00 0.04 0.32 -0.51 4.01 3.86 1ndaA1 ILE 442 H -0.01 0.30 -0.24 -0.55 8.25 7.76 1ndaA1 ILE 442 HA -0.01 0.07 0.52 -0.75 4.18 4.01 1ndaA1 ILE 442 HB -0.02 0.12 0.15 -0.04 1.89 2.10 1ndaA1 ILE 442 HG12 -0.01 -0.02 0.04 -0.04 1.49 1.46 1ndaA1 ILE 442 HG13 -0.01 0.11 0.14 -0.04 1.21 1.41 1ndaA1 ILE 442 HG23 -0.02 -0.00 -0.03 -0.04 0.93 0.84 1ndaA1 ILE 442 HD13 -0.01 -0.02 0.03 -0.04 0.88 0.83 1ndaA1 CYS 443 H -0.01 0.42 -0.15 -0.55 8.50 8.21 1ndaA1 CYS 443 HA -0.01 0.05 0.30 -0.75 4.58 4.16 1ndaA1 CYS 443 HB2 0.06 0.13 0.17 -0.04 2.97 3.29 1ndaA1 CYS 443 HB3 0.14 -0.06 -0.07 -0.04 2.97 2.94 1ndaA1 LEU 444 H 0.04 0.55 -0.13 -0.55 8.37 8.28 1ndaA1 LEU 444 HA 0.03 -0.01 0.45 -0.75 4.35 4.07 1ndaA1 LEU 444 HB2 0.01 0.12 0.13 -0.04 1.64 1.86 1ndaA1 LEU 444 HB3 -0.01 0.00 -0.06 -0.04 1.64 1.54 1ndaA1 LEU 444 HG -0.03 0.12 -0.06 -0.04 1.64 1.62 1ndaA1 LEU 444 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 1ndaA1 LEU 444 HD23 -0.06 -0.04 -0.25 -0.04 0.89 0.50 1ndaA1 LYS 445 H 0.00 0.41 -0.30 -0.55 8.42 7.98 1ndaA1 LYS 445 HA -0.00 0.10 0.78 -0.75 4.32 4.44 1ndaA1 LYS 445 HB2 -0.01 0.15 0.19 -0.04 1.87 2.16 1ndaA1 LYS 445 HB3 -0.01 -0.01 0.10 -0.04 1.79 1.83 1ndaA1 LYS 445 HG2 -0.01 -0.03 0.11 -0.04 1.46 1.49 1ndaA1 LYS 445 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 1ndaA1 LYS 445 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.65 1ndaA1 LYS 445 HD3 -0.02 -0.07 0.04 -0.04 1.68 1.59 1ndaA1 LYS 445 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1ndaA1 LYS 445 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 1ndaA1 LEU 446 H 0.01 0.33 -0.38 -0.55 8.37 7.78 1ndaA1 LEU 446 HA -0.00 0.11 0.74 -0.75 4.35 4.45 1ndaA1 LEU 446 HB2 -0.00 0.10 0.13 -0.04 1.64 1.83 1ndaA1 LEU 446 HB3 -0.01 -0.07 0.06 -0.04 1.64 1.58 1ndaA1 LEU 446 HG -0.01 0.13 -0.08 -0.04 1.64 1.64 1ndaA1 LEU 446 HD13 -0.02 -0.04 -0.07 -0.04 0.93 0.76 1ndaA1 LEU 446 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 1ndaA1 ASN 447 H 0.01 0.20 -0.40 -0.55 8.53 7.79 1ndaA1 ASN 447 HA 0.00 0.07 0.31 -0.75 4.76 4.39 1ndaA1 ASN 447 HB2 0.00 0.22 0.28 -0.04 2.88 3.34 1ndaA1 ASN 447 HB3 0.00 -0.11 0.16 -0.04 2.79 2.81 1ndaA1 ASN 447 HD21 0.00 -0.04 -0.11 -0.04 7.03 6.84 1ndaA1 ASN 447 HD22 0.00 0.09 -0.24 -0.04 7.74 7.55 1ndaA1 ALA 448 H 0.04 0.23 -0.02 -0.55 8.40 8.11 1ndaA1 ALA 448 HA 0.04 0.04 0.31 -0.75 4.34 3.98 1ndaA1 ALA 448 HB3 0.22 0.01 -0.05 -0.04 1.41 1.56 1ndaA1 LYS 449 H 0.01 0.10 0.15 -0.55 8.42 8.13 1ndaA1 LYS 449 HA -0.05 0.24 0.73 -0.75 4.32 4.48 1ndaA1 LYS 449 HB2 -0.03 0.02 0.13 -0.04 1.87 1.95 1ndaA1 LYS 449 HB3 -0.07 -0.28 0.02 -0.04 1.79 1.42 1ndaA1 LYS 449 HG2 -0.02 0.03 0.06 -0.04 1.46 1.48 1ndaA1 LYS 449 HG3 -0.03 -0.04 -0.08 -0.04 1.46 1.27 1ndaA1 LYS 449 HD2 -0.02 -0.01 -0.18 -0.04 1.69 1.44 1ndaA1 LYS 449 HD3 -0.02 0.04 -0.05 -0.04 1.68 1.62 1ndaA1 LYS 449 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 1ndaA1 LYS 449 HE3 -0.01 0.13 0.04 -0.04 2.99 3.11 1ndaA1 ILE 450 H -0.11 0.61 0.22 -0.55 8.25 8.42 1ndaA1 ILE 450 HA -0.30 0.08 0.37 -0.75 4.18 3.57 1ndaA1 ILE 450 HB -0.29 -0.01 0.07 -0.04 1.89 1.62 1ndaA1 ILE 450 HG12 -0.40 0.05 -0.02 -0.04 1.49 1.09 1ndaA1 ILE 450 HG13 0.10 0.01 -0.03 -0.04 1.21 1.24 1ndaA1 ILE 450 HG23 0.06 0.01 0.04 -0.04 0.93 1.00 1ndaA1 ILE 450 HD13 -0.51 0.02 0.06 -0.04 0.88 0.42 1ndaA1 SER 451 H -0.19 0.07 -0.26 -0.55 8.46 7.54 1ndaA1 SER 451 HA -1.68 0.11 0.20 -0.75 4.49 2.36 1ndaA1 SER 451 HB2 -0.20 0.06 0.03 -0.04 3.95 3.80 1ndaA1 SER 451 HB3 -0.13 0.01 0.08 -0.04 3.93 3.85 1ndaA1 ASP 452 H -0.13 0.08 -0.23 -0.55 8.40 7.57 1ndaA1 ASP 452 HA -0.12 0.10 0.27 -0.75 4.63 4.14 1ndaA1 ASP 452 HB2 -0.05 0.05 0.11 -0.04 2.71 2.77 1ndaA1 ASP 452 HB3 -0.06 -0.00 0.01 -0.04 2.70 2.61 1ndaA1 PHE 453 H 0.03 0.28 -0.71 -0.55 8.34 7.39 1ndaA1 PHE 453 HA -0.07 0.08 0.79 -0.75 4.62 4.67 1ndaA1 PHE 453 HB2 -0.13 0.12 0.22 -0.04 3.15 3.31 1ndaA1 PHE 453 HB3 -0.03 0.14 0.04 -0.04 3.06 3.16 1ndaA1 PHE 453 HD2 -0.06 0.11 -0.17 -0.04 7.28 7.12 1ndaA1 PHE 453 HE2 -0.05 -0.06 -0.11 -0.04 7.38 7.13 1ndaA1 PHE 453 HZ -0.05 -0.05 -0.06 -0.04 7.32 7.12 1ndaA1 TYR 454 H -0.08 0.50 0.15 -0.55 8.29 8.31 1ndaA1 TYR 454 HA 0.07 0.06 0.11 -0.75 4.56 4.05 1ndaA1 TYR 454 HB2 0.05 -0.03 -0.09 -0.04 3.06 2.95 1ndaA1 TYR 454 HB3 0.07 0.06 -0.21 -0.04 2.98 2.86 1ndaA1 TYR 454 HD2 0.04 0.13 -0.11 -0.04 7.15 7.16 1ndaA1 TYR 454 HE2 0.06 -0.04 -0.08 -0.04 6.85 6.76 1ndaA1 ASN 455 H -0.08 0.20 -0.50 -0.55 8.53 7.61 1ndaA1 ASN 455 HA 0.13 0.09 0.42 -0.75 4.76 4.65 1ndaA1 ASN 455 HB2 -0.09 0.11 -0.07 -0.04 2.88 2.79 1ndaA1 ASN 455 HB3 -0.01 -0.06 -0.08 -0.04 2.79 2.60 1ndaA1 ASN 455 HD21 0.06 -0.04 -0.07 -0.04 7.03 6.94 1ndaA1 ASN 455 HD22 -0.03 -0.06 -0.15 -0.04 7.74 7.47 1ndaA1 THR 456 H 0.01 0.50 -0.30 -0.55 8.28 7.94 1ndaA1 THR 456 HA -0.02 0.03 0.78 -0.75 4.39 4.42 1ndaA1 THR 456 HB -0.06 0.01 0.00 -0.04 4.32 4.23 1ndaA1 THR 456 HG23 -0.06 0.01 0.01 -0.04 1.22 1.14 1ndaA1 ILE 457 H -0.01 0.06 0.10 -0.55 8.25 7.86 1ndaA1 ILE 457 HA 0.00 0.09 0.59 -0.75 4.18 4.11 1ndaA1 ILE 457 HB -0.01 -0.05 0.15 -0.04 1.89 1.95 1ndaA1 ILE 457 HG12 0.00 0.03 0.02 -0.04 1.49 1.50 1ndaA1 ILE 457 HG13 0.00 0.04 0.01 -0.04 1.21 1.23 1ndaA1 ILE 457 HG23 -0.01 0.02 -0.04 -0.04 0.93 0.87 1ndaA1 ILE 457 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.84 1ndaA1 GLY 458 H -0.00 0.11 0.12 -0.55 8.43 8.11 1ndaA1 GLY 458 HA2 0.01 0.06 0.43 -0.51 4.01 3.99 1ndaA1 GLY 458 HA3 0.01 0.02 0.25 -0.51 4.01 3.78 1ndaA1 VAL 459 H 0.02 0.08 0.06 -0.55 8.24 7.84 1ndaA1 VAL 459 HA 0.03 0.21 0.82 -0.75 4.13 4.44 1ndaA1 VAL 459 HB 0.01 -0.14 0.12 -0.04 2.12 2.07 1ndaA1 VAL 459 HG13 0.00 0.01 -0.15 -0.04 0.97 0.79 1ndaA1 VAL 459 HG23 -0.00 0.03 -0.08 -0.04 0.95 0.86 1ndaA1 HIS 460 H 0.10 0.28 0.03 -0.55 8.41 8.28 1ndaA1 HIS 460 HA -0.03 -0.05 0.77 -0.75 4.63 4.57 1ndaA1 HIS 460 HB2 -0.02 0.01 -0.10 -0.04 3.26 3.11 1ndaA1 HIS 460 HB3 -0.02 0.05 0.02 -0.04 3.20 3.21 1ndaA1 HIS 460 HD2 -0.02 0.02 -0.10 -0.04 6.97 6.83 1ndaA1 HIS 460 HE1 -0.05 -0.00 -0.02 -0.04 7.75 7.64 1ndaA1 PRO 461 HA -0.32 0.01 0.48 -0.51 4.44 4.09 1ndaA1 PRO 461 HB2 -0.23 -0.00 0.04 -0.04 2.28 2.05 1ndaA1 PRO 461 HB3 -0.66 0.03 0.07 -0.04 2.02 1.42 1ndaA1 PRO 461 HG2 -0.19 0.04 0.09 -0.04 2.03 1.92 1ndaA1 PRO 461 HG3 -0.44 0.04 -0.00 -0.04 2.03 1.59 1ndaA1 PRO 461 HD2 -0.13 0.06 0.32 -0.04 3.68 3.90 1ndaA1 PRO 461 HD3 -0.14 0.19 0.09 -0.04 3.65 3.75 1ndaA1 THR 462 H -0.03 0.30 0.29 -0.55 8.28 8.30 1ndaA1 THR 462 HA -0.05 0.21 0.75 -0.75 4.39 4.55 1ndaA1 THR 462 HB -0.02 -0.12 0.13 -0.04 4.32 4.26 1ndaA1 THR 462 HG23 -0.02 0.04 -0.31 -0.04 1.22 0.89 1ndaA1 SER 463 H -0.07 0.22 0.12 -0.55 8.46 8.19 1ndaA1 SER 463 HA -0.16 0.17 0.57 -0.75 4.49 4.31 1ndaA1 SER 463 HB2 -1.13 0.05 0.03 -0.04 3.95 2.86 1ndaA1 SER 463 HB3 -0.33 0.02 0.06 -0.04 3.93 3.64 1ndaA1 ALA 464 H -0.02 0.06 -0.19 -0.55 8.40 7.70 1ndaA1 ALA 464 HA 0.09 0.12 0.36 -0.75 4.34 4.16 1ndaA1 ALA 464 HB3 0.03 0.03 0.04 -0.04 1.41 1.46 1ndaA1 GLU 465 H 0.00 0.18 -0.33 -0.55 8.60 7.91 1ndaA1 GLU 465 HA 0.03 0.06 0.18 -0.75 4.29 3.80 1ndaA1 GLU 465 HB2 0.03 -0.06 0.05 -0.04 2.09 2.06 1ndaA1 GLU 465 HB3 0.03 0.14 0.11 -0.04 1.99 2.22 1ndaA1 GLU 465 HG2 0.00 0.24 0.00 -0.04 2.34 2.55 1ndaA1 GLU 465 HG3 0.01 0.02 -0.40 -0.04 2.34 1.94 1ndaA1 GLU 466 H 0.04 0.24 -0.87 -0.55 8.60 7.46 1ndaA1 GLU 466 HA 0.04 0.06 0.22 -0.75 4.29 3.86 1ndaA1 GLU 466 HB2 0.06 0.01 0.02 -0.04 2.09 2.13 1ndaA1 GLU 466 HB3 0.24 0.06 -0.05 -0.04 1.99 2.20 1ndaA1 GLU 466 HG2 0.57 0.01 -0.08 -0.04 2.34 2.80 1ndaA1 GLU 466 HG3 0.26 -0.01 -0.10 -0.04 2.34 2.45 1ndaA1 LEU 467 H 0.13 0.48 -0.28 -0.55 8.37 8.15 1ndaA1 LEU 467 HA 0.18 0.05 0.36 -0.75 4.35 4.19 1ndaA1 LEU 467 HB2 0.15 0.07 -0.01 -0.04 1.64 1.81 1ndaA1 LEU 467 HB3 0.38 -0.03 -0.03 -0.04 1.64 1.92 1ndaA1 LEU 467 HG 0.20 0.02 0.01 -0.04 1.64 1.83 1ndaA1 LEU 467 HD13 0.15 -0.01 -0.04 -0.04 0.93 0.99 1ndaA1 LEU 467 HD23 0.18 -0.02 -0.08 -0.04 0.89 0.94 1ndaA1 CYS 468 H 0.10 0.27 -0.33 -0.55 8.50 7.99 1ndaA1 CYS 468 HA 0.18 0.09 0.28 -0.75 4.58 4.38 1ndaA1 CYS 468 HB2 0.05 -0.03 -0.05 -0.04 2.97 2.90 1ndaA1 CYS 468 HB3 0.06 0.29 0.07 -0.04 2.97 3.34 1ndaA1 SER 469 H 0.12 0.23 -0.75 -0.55 8.46 7.51 1ndaA1 SER 469 HA 0.06 0.22 0.82 -0.75 4.49 4.83 1ndaA1 SER 469 HB2 0.05 0.08 -0.02 -0.04 3.95 4.01 1ndaA1 SER 469 HB3 0.02 -0.07 0.06 -0.04 3.93 3.91 1ndaA1 MET 470 H 0.15 0.23 -0.30 -0.55 8.47 8.01 1ndaA1 MET 470 HA 0.12 0.12 0.84 -0.75 4.52 4.84 1ndaA1 MET 470 HB2 0.12 0.08 0.11 -0.04 2.15 2.43 1ndaA1 MET 470 HB3 0.25 -0.04 -0.04 -0.04 2.03 2.16 1ndaA1 MET 470 HG2 0.15 0.02 -0.13 -0.04 2.63 2.63 1ndaA1 MET 470 HG3 0.14 0.09 -0.18 -0.04 2.56 2.57 1ndaA1 MET 470 HE3 0.15 -0.01 -0.15 -0.04 2.10 2.05 1ndaA1 ARG 471 H 0.03 0.19 0.01 -0.55 8.46 8.13 1ndaA1 ARG 471 HA -0.27 0.14 0.73 -0.75 4.34 4.19 1ndaA1 ARG 471 HB2 -0.27 0.07 -0.02 -0.04 1.90 1.64 1ndaA1 ARG 471 HB3 -0.16 -0.09 0.14 -0.04 1.80 1.66 1ndaA1 ARG 471 HG2 -1.66 0.01 -0.03 -0.04 1.67 -0.04 1ndaA1 ARG 471 HG3 -0.44 0.01 -0.04 -0.04 1.67 1.16 1ndaA1 ARG 471 HD2 -0.19 -0.02 -0.09 -0.04 3.22 2.88 1ndaA1 ARG 471 HD3 -0.14 -0.01 -0.24 -0.04 3.22 2.80 1ndaA1 THR 472 H -0.02 0.07 0.12 -0.55 8.28 7.90 1ndaA1 THR 472 HA -0.04 0.11 0.41 -0.75 4.39 4.10 1ndaA1 THR 472 HB -0.04 -0.04 0.09 -0.04 4.32 4.28 1ndaA1 THR 472 HG23 -0.04 -0.01 0.12 -0.04 1.22 1.25 1ndaA1 PRO 473 HA -1.28 0.05 0.42 -0.51 4.44 3.12 1ndaA1 PRO 473 HB2 -0.66 0.00 -0.07 -0.04 2.28 1.52 1ndaA1 PRO 473 HB3 -0.95 -0.07 0.11 -0.04 2.02 1.06 1ndaA1 PRO 473 HG2 -0.19 0.01 0.04 -0.04 2.03 1.85 1ndaA1 PRO 473 HG3 -0.48 0.03 0.04 -0.04 2.03 1.57 1ndaA1 PRO 473 HD2 -0.10 0.07 0.19 -0.04 3.68 3.79 1ndaA1 PRO 473 HD3 -0.09 0.30 0.23 -0.04 3.65 4.05 1ndaA1 SER 474 H -0.57 0.32 0.43 -0.55 8.46 8.09 1ndaA1 SER 474 HA -0.12 0.24 1.00 -0.75 4.49 4.87 1ndaA1 SER 474 HB2 -0.16 0.06 0.12 -0.04 3.95 3.92 1ndaA1 SER 474 HB3 0.10 -0.04 0.03 -0.04 3.93 3.98 1ndaA1 TYR 475 H -0.65 0.26 0.43 -0.55 8.29 7.77 1ndaA1 TYR 475 HA -0.15 0.07 0.13 -0.75 4.56 3.86 1ndaA1 TYR 475 HB2 -0.12 -0.10 0.03 -0.04 3.06 2.83 1ndaA1 TYR 475 HB3 -0.09 0.22 0.38 -0.04 2.98 3.44 1ndaA1 TYR 475 HD2 -0.19 0.15 -0.33 -0.04 7.15 6.75 1ndaA1 TYR 475 HE2 0.07 -0.02 -0.13 -0.04 6.85 6.73 1ndaA1 TYR 476 H 0.20 0.42 0.18 -0.55 8.29 8.54 1ndaA1 TYR 476 HA -0.10 0.23 1.13 -0.75 4.56 5.07 1ndaA1 TYR 476 HB2 -0.04 0.11 0.20 -0.04 3.06 3.29 1ndaA1 TYR 476 HB3 -0.03 0.01 0.16 -0.04 2.98 3.08 1ndaA1 TYR 476 HD2 -0.17 -0.06 0.04 -0.04 7.15 6.92 1ndaA1 TYR 476 HE2 -0.49 0.07 -0.08 -0.04 6.85 6.31 1ndaA1 TYR 477 H 0.27 0.54 0.27 -0.55 8.29 8.82 1ndaA1 TYR 477 HA 0.12 0.28 0.28 -0.75 4.56 4.49 1ndaA1 TYR 477 HB2 0.08 -0.10 0.13 -0.04 3.06 3.13 1ndaA1 TYR 477 HB3 0.09 0.12 -0.10 -0.04 2.98 3.05 1ndaA1 TYR 477 HD2 0.06 0.03 -0.33 -0.04 7.15 6.88 1ndaA1 TYR 477 HE2 0.17 -0.03 -0.10 -0.04 6.85 6.85 1ndaA1 VAL 478 H 0.09 0.41 0.08 -0.55 8.24 8.28 1ndaA1 VAL 478 HA 0.12 0.31 1.10 -0.75 4.13 4.90 1ndaA1 VAL 478 HB 0.04 -0.00 0.29 -0.04 2.12 2.40 1ndaA1 VAL 478 HG13 0.04 -0.00 0.07 -0.04 0.97 1.04 1ndaA1 VAL 478 HG23 0.02 -0.01 0.01 -0.04 0.95 0.93 1ndaA1 LYS 479 H 0.14 0.41 -0.22 -0.55 8.42 8.19 1ndaA1 LYS 479 HA 0.11 0.19 0.36 -0.75 4.32 4.22 1ndaA1 LYS 479 HB2 0.06 0.18 0.55 -0.04 1.87 2.63 1ndaA1 LYS 479 HB3 0.06 -0.05 0.09 -0.04 1.79 1.85 1ndaA1 LYS 479 HG2 0.04 -0.05 0.07 -0.04 1.46 1.48 1ndaA1 LYS 479 HG3 0.06 0.08 0.11 -0.04 1.46 1.66 1ndaA1 LYS 479 HD2 0.06 0.06 -0.31 -0.04 1.69 1.46 1ndaA1 LYS 479 HD3 0.05 0.15 -0.01 -0.04 1.68 1.82 1ndaA1 LYS 479 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 1ndaA1 LYS 479 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 1ndaA1 GLY 480 H 0.09 0.28 -0.45 -0.55 8.43 7.80 1ndaA1 GLY 480 HA2 0.17 0.21 0.88 -0.51 4.01 4.76 1ndaA1 GLY 480 HA3 0.06 0.07 0.24 -0.51 4.01 3.87 1ndaA1 GLU 481 H 0.00 0.14 0.12 -0.55 8.60 8.31 1ndaA1 GLU 481 HA -0.71 0.23 0.71 -0.75 4.29 3.76 1ndaA1 GLU 481 HB2 -0.61 -0.04 0.08 -0.04 2.09 1.48 1ndaA1 GLU 481 HB3 -0.20 -0.01 0.10 -0.04 1.99 1.84 1ndaA1 GLU 481 HG2 -0.25 -0.03 -0.53 -0.04 2.34 1.49 1ndaA1 GLU 481 HG3 -0.38 0.08 -0.05 -0.04 2.34 1.96 1ndaA1 LYS 482 H -0.10 0.57 0.16 -0.55 8.42 8.50 1ndaA1 LYS 482 HA -0.03 0.21 0.55 -0.75 4.32 4.29 1ndaA1 LYS 482 HB2 0.03 -0.12 0.01 -0.04 1.87 1.76 1ndaA1 LYS 482 HB3 0.01 0.01 -0.19 -0.04 1.79 1.58 1ndaA1 LYS 482 HG2 -0.01 0.10 -0.25 -0.04 1.46 1.25 1ndaA1 LYS 482 HG3 0.00 0.05 -0.33 -0.04 1.46 1.14 1ndaA1 LYS 482 HD2 -0.00 0.04 -0.06 -0.04 1.69 1.64 1ndaA1 LYS 482 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 1ndaA1 LYS 482 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.90 1ndaA1 LYS 482 HE3 -0.03 -0.13 -0.09 -0.04 2.99 2.69 1ndaA1 MET 483 H -0.00 0.23 0.09 -0.55 8.47 8.24 1ndaA1 MET 483 HA 0.19 -0.06 0.91 -0.75 4.52 4.81 1ndaA1 MET 483 HB2 0.02 -0.03 0.22 -0.04 2.15 2.32 1ndaA1 MET 483 HB3 0.02 0.02 0.25 -0.04 2.03 2.28 1ndaA1 MET 483 HG2 0.06 0.14 0.14 -0.04 2.63 2.93 1ndaA1 MET 483 HG3 0.04 0.00 0.06 -0.04 2.56 2.62 1ndaA1 MET 483 HE3 0.05 0.03 -0.13 -0.04 2.10 2.01 1ndaA1 GLU 484 H 0.31 0.27 -0.00 -0.55 8.60 8.64 1ndaA1 GLU 484 HA -0.04 0.17 0.41 -0.75 4.29 4.07 1ndaA1 GLU 484 HB2 -0.13 -0.00 -0.02 -0.04 2.09 1.91 1ndaA1 GLU 484 HB3 -0.64 -0.01 0.07 -0.04 1.99 1.36 1ndaA1 GLU 484 HG2 -0.21 0.03 0.01 -0.04 2.34 2.12 1ndaA1 GLU 484 HG3 -0.17 0.02 0.00 -0.04 2.34 2.15