============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 36 0.900 56.295 31.097 9.309 -99.200 -91.000 HIS 52 0.900 70.476 11.486 21.674 -99.200 -91.000 TYR 64 0.840 70.699 24.375 17.817 -99.200 -91.000 HIS 83 0.900 60.259 19.538 3.754 -99.200 -91.000 PHE 91 1.000 71.770 6.796 17.976 -99.200 -91.000 HIS 128 0.900 48.517 0.611 18.520 -99.200 -91.000 TYR 142 0.840 56.474 -0.174 11.041 -99.200 -91.000 TYR 148 0.840 58.208 -2.976 18.378 -99.200 -91.000 PHE 157 1.000 49.014 13.817 8.676 -99.200 -91.000 PHE 172 1.000 52.204 5.493 20.042 -99.200 -91.000 TYR 200 0.840 53.416 13.227 30.475 -99.200 -91.000 PHE 211 1.000 56.654 27.674 20.321 -99.200 -91.000 HIS 219 0.900 33.269 16.784 26.359 -99.200 -91.000 TYR 220 0.840 41.325 15.892 27.379 -99.200 -91.000 PHE 223 1.000 42.263 15.409 21.139 -99.200 -91.000 TYR 231 0.840 52.877 24.714 15.384 -99.200 -91.000 TYR 237 0.840 57.528 28.480 26.635 -99.200 -91.000 TYR 248 0.840 63.605 11.060 40.918 -99.200 -91.000 PHE 249 1.000 66.335 16.649 43.744 -99.200 -91.000 PHE 276 1.000 56.287 12.188 43.978 -99.200 -91.000 TRP 289 1.040 50.605 22.834 46.707 -99.200 -91.000 TRP6 289 1.020 51.237 21.866 44.645 -99.200 -91.000 TYR 293 0.840 57.240 28.058 47.659 -99.200 -91.000 HIS 310 0.900 47.360 10.474 38.988 -99.200 -91.000 PHE 324 1.000 63.373 4.783 53.085 -99.200 -91.000 TYR 335 0.840 50.894 -2.929 29.205 -99.200 -91.000 TRP 337 1.040 55.411 2.535 35.811 -99.200 -91.000 TRP6 337 1.020 56.151 1.792 37.936 -99.200 -91.000 PHE 346 1.000 62.591 -8.450 35.109 -99.200 -91.000 HIS 363 0.900 50.106 -7.493 31.888 -99.200 -91.000 TYR 365 0.840 48.757 -6.002 40.627 -99.200 -91.000 PHE 376 1.000 75.836 -2.795 49.060 -99.200 -91.000 TYR 382 0.840 66.777 -3.399 35.287 -99.200 -91.000 HIS 385 0.900 65.140 9.127 32.888 -99.200 -91.000 PHE 391 1.000 65.521 0.646 43.310 -99.200 -91.000 PHE 413 1.000 68.196 16.403 38.278 -99.200 -91.000 TYR 416 0.840 69.002 12.196 41.692 -99.200 -91.000 PHE 417 1.000 73.264 9.569 41.575 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aayA1 MET 1 HA -0.01 -0.05 0.16 -0.75 4.52 3.87 2aayA1 MET 1 HB2 -0.02 -0.16 0.14 -0.04 2.15 2.08 2aayA1 MET 1 HB3 -0.02 0.01 0.06 -0.04 2.03 2.04 2aayA1 MET 1 HG2 -0.03 0.01 -0.03 -0.04 2.63 2.54 2aayA1 MET 1 HG3 -0.02 0.13 -0.32 -0.04 2.56 2.30 2aayA1 MET 1 HE3 -0.05 -0.00 0.00 -0.04 2.10 2.01 2aayA1 GLU 2 H -0.01 -0.01 0.14 -0.55 8.60 8.17 2aayA1 GLU 2 HA -0.02 0.18 0.56 -0.75 4.29 4.26 2aayA1 GLU 2 HB2 -0.01 -0.16 0.15 -0.04 2.09 2.03 2aayA1 GLU 2 HB3 -0.02 0.04 0.09 -0.04 1.99 2.06 2aayA1 GLU 2 HG2 -0.01 0.10 0.04 -0.04 2.34 2.43 2aayA1 GLU 2 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.34 2aayA1 SER 3 H -0.03 0.33 0.29 -0.55 8.46 8.50 2aayA1 SER 3 HA -0.05 0.13 0.65 -0.75 4.49 4.47 2aayA1 SER 3 HB2 -0.02 0.00 -0.07 -0.04 3.95 3.81 2aayA1 SER 3 HB3 -0.02 0.08 -0.22 -0.04 3.93 3.73 2aayA1 LEU 4 H -0.09 0.60 0.30 -0.55 8.37 8.64 2aayA1 LEU 4 HA -0.10 0.15 0.84 -0.75 4.35 4.49 2aayA1 LEU 4 HB2 -0.24 -0.04 -0.08 -0.04 1.64 1.24 2aayA1 LEU 4 HB3 -0.35 -0.02 0.10 -0.04 1.64 1.33 2aayA1 LEU 4 HG -0.38 0.04 -0.28 -0.04 1.64 0.99 2aayA1 LEU 4 HD13 -0.14 -0.01 0.05 -0.04 0.93 0.79 2aayA1 LEU 4 HD23 -0.88 -0.02 -0.06 -0.04 0.89 -0.11 2aayA1 THR 5 H -0.05 0.21 0.15 -0.55 8.28 8.05 2aayA1 THR 5 HA 0.03 0.28 1.20 -0.75 4.39 5.15 2aayA1 THR 5 HB 0.01 -0.03 0.10 -0.04 4.32 4.37 2aayA1 THR 5 HG23 0.10 0.02 -0.22 -0.04 1.22 1.08 2aayA1 LEU 6 H 0.04 0.70 0.34 -0.55 8.37 8.91 2aayA1 LEU 6 HA 0.01 0.07 0.91 -0.75 4.35 4.59 2aayA1 LEU 6 HB2 0.08 -0.01 0.19 -0.04 1.64 1.85 2aayA1 LEU 6 HB3 0.08 0.18 -0.02 -0.04 1.64 1.84 2aayA1 LEU 6 HG -0.02 -0.09 -0.12 -0.04 1.64 1.36 2aayA1 LEU 6 HD13 0.25 0.01 0.01 -0.04 0.93 1.16 2aayA1 LEU 6 HD23 0.05 0.00 -0.05 -0.04 0.89 0.85 2aayA1 GLN 7 H 0.03 0.08 0.13 -0.55 8.47 8.17 2aayA1 GLN 7 HA 0.05 0.05 0.46 -0.75 4.36 4.17 2aayA1 GLN 7 HB2 0.02 -0.02 0.04 -0.04 2.15 2.15 2aayA1 GLN 7 HB3 0.02 0.12 0.04 -0.04 2.02 2.17 2aayA1 GLN 7 HG2 0.01 -0.05 0.05 -0.04 2.40 2.37 2aayA1 GLN 7 HG3 0.01 -0.02 0.03 -0.04 2.39 2.37 2aayA1 GLN 7 HE21 0.01 -0.02 -0.09 -0.04 6.97 6.83 2aayA1 GLN 7 HE22 0.01 -0.01 -0.15 -0.04 7.69 7.50 2aayA1 PRO 8 HA 0.06 0.33 0.45 -0.51 4.44 4.77 2aayA1 PRO 8 HB2 0.04 -0.12 -0.02 -0.04 2.28 2.14 2aayA1 PRO 8 HB3 0.05 0.37 0.03 -0.04 2.02 2.43 2aayA1 PRO 8 HG2 0.05 0.04 -0.11 -0.04 2.03 1.97 2aayA1 PRO 8 HG3 0.07 0.01 -0.62 -0.04 2.03 1.45 2aayA1 PRO 8 HD2 0.04 0.01 0.14 -0.04 3.68 3.83 2aayA1 PRO 8 HD3 0.06 0.03 0.13 -0.04 3.65 3.83 2aayA1 ILE 9 H 0.04 0.76 0.36 -0.55 8.25 8.85 2aayA1 ILE 9 HA 0.02 0.02 0.74 -0.75 4.18 4.21 2aayA1 ILE 9 HB 0.02 0.03 0.02 -0.04 1.89 1.92 2aayA1 ILE 9 HG12 0.03 -0.08 -0.10 -0.04 1.49 1.30 2aayA1 ILE 9 HG13 0.04 0.25 -0.19 -0.04 1.21 1.26 2aayA1 ILE 9 HG23 0.01 -0.05 -0.15 -0.04 0.93 0.70 2aayA1 ILE 9 HD13 0.05 -0.05 -0.17 -0.04 0.88 0.68 2aayA1 ALA 10 H 0.01 0.20 0.19 -0.55 8.40 8.25 2aayA1 ALA 10 HA 0.01 0.10 0.39 -0.75 4.34 4.09 2aayA1 ALA 10 HB3 0.01 -0.03 0.01 -0.04 1.41 1.35 2aayA1 ARG 11 H -0.00 0.29 0.05 -0.55 8.46 8.24 2aayA1 ARG 11 HA -0.02 0.43 0.64 -0.75 4.34 4.64 2aayA1 ARG 11 HB2 -0.01 0.00 -0.40 -0.04 1.90 1.46 2aayA1 ARG 11 HB3 -0.01 0.00 -0.16 -0.04 1.80 1.59 2aayA1 ARG 11 HG2 -0.01 0.00 -0.02 -0.04 1.67 1.60 2aayA1 ARG 11 HG3 -0.01 0.23 0.01 -0.04 1.67 1.86 2aayA1 ARG 11 HD2 -0.01 0.07 -0.08 -0.04 3.22 3.16 2aayA1 ARG 11 HD3 -0.01 0.00 -0.12 -0.04 3.22 3.05 2aayA1 VAL 12 H -0.02 0.59 0.14 -0.55 8.24 8.40 2aayA1 VAL 12 HA -0.00 0.40 1.09 -0.75 4.13 4.87 2aayA1 VAL 12 HB 0.02 -0.07 -0.11 -0.04 2.12 1.92 2aayA1 VAL 12 HG13 0.01 -0.00 -0.26 -0.04 0.97 0.68 2aayA1 VAL 12 HG23 0.00 -0.04 -0.48 -0.04 0.95 0.39 2aayA1 ASP 13 H -0.01 0.71 0.25 -0.55 8.40 8.80 2aayA1 ASP 13 HA -0.02 0.10 0.45 -0.75 4.63 4.42 2aayA1 ASP 13 HB2 -0.02 0.13 -0.17 -0.04 2.71 2.61 2aayA1 ASP 13 HB3 -0.02 -0.01 -0.03 -0.04 2.70 2.60 2aayA1 GLY 14 H -0.03 0.59 0.47 -0.55 8.43 8.91 2aayA1 GLY 14 HA2 -0.05 -0.00 0.33 -0.51 4.01 3.78 2aayA1 GLY 14 HA3 -0.05 0.26 0.94 -0.51 4.01 4.64 2aayA1 THR 15 H -0.07 0.29 0.20 -0.55 8.28 8.15 2aayA1 THR 15 HA -0.07 0.30 1.12 -0.75 4.39 4.98 2aayA1 THR 15 HB -0.06 -0.01 0.08 -0.04 4.32 4.28 2aayA1 THR 15 HG23 -0.06 -0.02 -0.20 -0.04 1.22 0.89 2aayA1 ILE 16 H -0.09 0.72 0.39 -0.55 8.25 8.72 2aayA1 ILE 16 HA -0.15 0.21 0.96 -0.75 4.18 4.45 2aayA1 ILE 16 HB -0.24 -0.06 0.10 -0.04 1.89 1.65 2aayA1 ILE 16 HG12 -0.31 -0.02 -0.37 -0.04 1.49 0.75 2aayA1 ILE 16 HG13 -1.08 0.00 -0.15 -0.04 1.21 -0.06 2aayA1 ILE 16 HG23 -0.30 0.02 -0.30 -0.04 0.93 0.30 2aayA1 ILE 16 HD13 -0.37 0.06 -0.04 -0.04 0.88 0.50 2aayA1 ASN 17 H -0.06 0.24 0.09 -0.55 8.53 8.25 2aayA1 ASN 17 HA -0.02 0.02 0.77 -0.75 4.76 4.78 2aayA1 ASN 17 HB2 -0.02 0.00 0.16 -0.04 2.88 2.97 2aayA1 ASN 17 HB3 -0.02 0.00 0.03 -0.04 2.79 2.76 2aayA1 ASN 17 HD21 -0.03 0.03 -0.03 -0.04 7.03 6.96 2aayA1 ASN 17 HD22 -0.02 0.01 0.02 -0.04 7.74 7.70 2aayA1 LEU 18 H -0.00 0.49 0.24 -0.55 8.37 8.55 2aayA1 LEU 18 HA -0.02 0.05 0.28 -0.75 4.35 3.91 2aayA1 LEU 18 HB2 -0.01 0.00 0.13 -0.04 1.64 1.73 2aayA1 LEU 18 HB3 -0.03 -0.04 0.04 -0.04 1.64 1.58 2aayA1 LEU 18 HG 0.04 0.05 0.04 -0.04 1.64 1.73 2aayA1 LEU 18 HD13 0.04 -0.02 -0.34 -0.04 0.93 0.57 2aayA1 LEU 18 HD23 0.17 -0.01 -0.12 -0.04 0.89 0.89 2aayA1 PRO 19 HA -0.09 0.13 0.55 -0.51 4.44 4.53 2aayA1 PRO 19 HB2 -0.23 0.06 0.12 -0.04 2.28 2.19 2aayA1 PRO 19 HB3 -0.25 0.03 0.15 -0.04 2.02 1.91 2aayA1 PRO 19 HG2 -0.47 -0.07 0.04 -0.04 2.03 1.50 2aayA1 PRO 19 HG3 -1.66 0.00 0.08 -0.04 2.03 0.41 2aayA1 PRO 19 HD2 -0.22 0.00 0.17 -0.04 3.68 3.59 2aayA1 PRO 19 HD3 -0.29 0.20 0.13 -0.04 3.65 3.65 2aayA1 GLY 20 H -0.06 0.13 0.02 -0.55 8.43 7.98 2aayA1 GLY 20 HA2 -0.03 0.17 0.33 -0.51 4.01 3.97 2aayA1 GLY 20 HA3 -0.02 0.26 0.23 -0.51 4.01 3.97 2aayA1 SER 21 H -0.00 0.81 0.16 -0.55 8.46 8.88 2aayA1 SER 21 HA -0.00 -0.10 0.50 -0.75 4.49 4.14 2aayA1 SER 21 HB2 0.02 0.13 -0.11 -0.04 3.95 3.96 2aayA1 SER 21 HB3 0.03 0.18 0.14 -0.04 3.93 4.24 2aayA1 LYS 22 H 0.01 0.11 0.24 -0.55 8.42 8.23 2aayA1 LYS 22 HA -0.00 0.17 0.50 -0.75 4.32 4.23 2aayA1 LYS 22 HB2 0.00 0.13 0.17 -0.04 1.87 2.13 2aayA1 LYS 22 HB3 0.03 -0.12 0.17 -0.04 1.79 1.83 2aayA1 LYS 22 HG2 -0.01 0.02 -0.04 -0.04 1.46 1.39 2aayA1 LYS 22 HG3 -0.02 0.05 0.03 -0.04 1.46 1.47 2aayA1 LYS 22 HD2 0.01 -0.02 -0.22 -0.04 1.69 1.41 2aayA1 LYS 22 HD3 -0.02 -0.03 -0.09 -0.04 1.68 1.50 2aayA1 LYS 22 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.95 2aayA1 LYS 22 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 2aayA1 SER 23 H 0.06 0.01 -0.03 -0.55 8.46 7.95 2aayA1 SER 23 HA 0.03 0.11 0.37 -0.75 4.49 4.25 2aayA1 SER 23 HB2 0.13 -0.08 0.09 -0.04 3.95 4.04 2aayA1 SER 23 HB3 0.16 0.13 -0.01 -0.04 3.93 4.17 2aayA1 VAL 24 H 0.06 -0.03 -0.27 -0.55 8.24 7.46 2aayA1 VAL 24 HA 0.07 0.15 0.45 -0.75 4.13 4.04 2aayA1 VAL 24 HB 0.08 0.04 0.11 -0.04 2.12 2.30 2aayA1 VAL 24 HG13 0.21 0.03 -0.05 -0.04 0.97 1.11 2aayA1 VAL 24 HG23 0.08 -0.02 0.04 -0.04 0.95 1.01 2aayA1 SER 25 H 0.03 0.43 -0.20 -0.55 8.46 8.18 2aayA1 SER 25 HA 0.04 0.07 0.28 -0.75 4.49 4.12 2aayA1 SER 25 HB2 -0.00 -0.00 0.19 -0.04 3.95 4.09 2aayA1 SER 25 HB3 -0.01 0.04 -0.01 -0.04 3.93 3.91 2aayA1 ASN 26 H -0.01 0.46 -0.11 -0.55 8.53 8.32 2aayA1 ASN 26 HA -0.06 0.09 0.49 -0.75 4.76 4.53 2aayA1 ASN 26 HB2 -0.03 -0.02 0.06 -0.04 2.88 2.85 2aayA1 ASN 26 HB3 -0.05 0.21 -0.05 -0.04 2.79 2.86 2aayA1 ASN 26 HD21 -0.01 0.22 -0.28 -0.04 7.03 6.92 2aayA1 ASN 26 HD22 -0.02 -0.17 -0.26 -0.04 7.74 7.24 2aayA1 ARG 27 H -0.04 0.26 -0.28 -0.55 8.46 7.86 2aayA1 ARG 27 HA -0.13 0.09 0.52 -0.75 4.34 4.07 2aayA1 ARG 27 HB2 -0.04 0.05 0.17 -0.04 1.90 2.04 2aayA1 ARG 27 HB3 -0.11 0.03 -0.02 -0.04 1.80 1.67 2aayA1 ARG 27 HG2 -0.06 0.02 0.02 -0.04 1.67 1.61 2aayA1 ARG 27 HG3 -0.03 -0.01 0.07 -0.04 1.67 1.67 2aayA1 ARG 27 HD2 0.03 -0.03 -0.10 -0.04 3.22 3.07 2aayA1 ARG 27 HD3 -0.00 0.07 -0.09 -0.04 3.22 3.15 2aayA1 ALA 28 H -0.06 0.60 -0.07 -0.55 8.40 8.32 2aayA1 ALA 28 HA -0.33 0.07 0.31 -0.75 4.34 3.64 2aayA1 ALA 28 HB3 0.03 -0.00 0.02 -0.04 1.41 1.42 2aayA1 LEU 29 H -0.10 0.45 -0.22 -0.55 8.37 7.95 2aayA1 LEU 29 HA -0.10 0.06 0.41 -0.75 4.35 3.96 2aayA1 LEU 29 HB2 -0.10 0.03 0.09 -0.04 1.64 1.61 2aayA1 LEU 29 HB3 -0.13 0.01 -0.12 -0.04 1.64 1.37 2aayA1 LEU 29 HG -0.07 0.07 0.02 -0.04 1.64 1.62 2aayA1 LEU 29 HD13 -0.11 -0.04 -0.09 -0.04 0.93 0.65 2aayA1 LEU 29 HD23 -0.15 0.00 -0.09 -0.04 0.89 0.60 2aayA1 LEU 30 H -0.17 0.41 -0.18 -0.55 8.37 7.88 2aayA1 LEU 30 HA -0.14 0.06 0.42 -0.75 4.35 3.94 2aayA1 LEU 30 HB2 -0.12 -0.03 0.10 -0.04 1.64 1.54 2aayA1 LEU 30 HB3 -0.19 0.06 0.15 -0.04 1.64 1.62 2aayA1 LEU 30 HG -0.18 0.06 -0.25 -0.04 1.64 1.23 2aayA1 LEU 30 HD13 -0.10 -0.00 -0.03 -0.04 0.93 0.76 2aayA1 LEU 30 HD23 -0.10 -0.01 -0.13 -0.04 0.89 0.61 2aayA1 LEU 31 H -0.45 0.57 -0.13 -0.55 8.37 7.82 2aayA1 LEU 31 HA -0.62 0.07 0.36 -0.75 4.35 3.41 2aayA1 LEU 31 HB2 -1.50 0.00 0.04 -0.04 1.64 0.14 2aayA1 LEU 31 HB3 -1.55 0.03 -0.04 -0.04 1.64 0.03 2aayA1 LEU 31 HG -0.52 0.07 0.03 -0.04 1.64 1.18 2aayA1 LEU 31 HD13 -0.45 -0.02 -0.23 -0.04 0.93 0.20 2aayA1 LEU 31 HD23 -1.00 0.00 -0.06 -0.04 0.89 -0.21 2aayA1 ALA 32 H -0.43 0.53 -0.28 -0.55 8.40 7.68 2aayA1 ALA 32 HA 0.14 0.02 0.34 -0.75 4.34 4.09 2aayA1 ALA 32 HB3 0.06 -0.01 0.04 -0.04 1.41 1.45 2aayA1 ALA 33 H -0.13 0.42 -0.34 -0.55 8.40 7.80 2aayA1 ALA 33 HA -0.01 0.05 0.40 -0.75 4.34 4.04 2aayA1 ALA 33 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 2aayA1 LEU 34 H -0.12 0.35 -0.24 -0.55 8.37 7.82 2aayA1 LEU 34 HA -0.02 0.21 0.52 -0.75 4.35 4.31 2aayA1 LEU 34 HB2 -0.06 0.04 0.08 -0.04 1.64 1.66 2aayA1 LEU 34 HB3 0.14 -0.05 -0.06 -0.04 1.64 1.62 2aayA1 LEU 34 HG -0.08 0.04 -0.02 -0.04 1.64 1.54 2aayA1 LEU 34 HD13 -0.05 -0.03 -0.12 -0.04 0.93 0.68 2aayA1 LEU 34 HD23 -0.02 0.03 -0.09 -0.04 0.89 0.77 2aayA1 ALA 35 H 0.01 0.35 -0.29 -0.55 8.40 7.92 2aayA1 ALA 35 HA 0.23 0.14 0.34 -0.75 4.34 4.29 2aayA1 ALA 35 HB3 0.24 -0.01 -0.21 -0.04 1.41 1.39 2aayA1 HIS 36 H 0.33 0.50 0.31 -0.55 8.41 9.00 2aayA1 HIS 36 HA 0.06 0.14 0.79 -0.75 4.63 4.87 2aayA1 HIS 36 HB2 0.06 -0.01 0.22 -0.04 3.26 3.48 2aayA1 HIS 36 HB3 0.04 -0.06 0.06 -0.04 3.20 3.20 2aayA1 HIS 36 HD2 0.03 -0.06 0.05 -0.04 6.97 6.95 2aayA1 HIS 36 HE1 0.03 0.04 -0.10 -0.04 7.75 7.67 2aayA1 GLY 37 H 0.09 0.20 0.15 -0.55 8.43 8.32 2aayA1 GLY 37 HA2 0.07 -0.01 0.38 -0.51 4.01 3.94 2aayA1 GLY 37 HA3 0.08 0.16 0.83 -0.51 4.01 4.57 2aayA1 LYS 38 H 0.05 0.11 0.19 -0.55 8.42 8.22 2aayA1 LYS 38 HA 0.06 0.38 1.02 -0.75 4.32 5.03 2aayA1 LYS 38 HB2 0.04 -0.01 0.05 -0.04 1.87 1.90 2aayA1 LYS 38 HB3 0.04 -0.06 0.14 -0.04 1.79 1.86 2aayA1 LYS 38 HG2 0.04 -0.06 -0.36 -0.04 1.46 1.05 2aayA1 LYS 38 HG3 0.05 0.14 -0.17 -0.04 1.46 1.44 2aayA1 LYS 38 HD2 0.04 -0.05 -0.14 -0.04 1.69 1.50 2aayA1 LYS 38 HD3 0.04 0.02 -0.10 -0.04 1.68 1.59 2aayA1 LYS 38 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.90 2aayA1 LYS 38 HE3 0.03 0.00 -0.03 -0.04 2.99 2.96 2aayA1 THR 39 H 0.07 0.59 0.34 -0.55 8.28 8.73 2aayA1 THR 39 HA 0.05 0.25 1.05 -0.75 4.39 4.98 2aayA1 THR 39 HB 0.11 -0.04 0.13 -0.04 4.32 4.48 2aayA1 THR 39 HG23 0.13 -0.01 -0.20 -0.04 1.22 1.09 2aayA1 VAL 40 H 0.05 0.76 0.30 -0.55 8.24 8.80 2aayA1 VAL 40 HA 0.06 0.26 1.11 -0.75 4.13 4.80 2aayA1 VAL 40 HB 0.04 -0.05 0.12 -0.04 2.12 2.19 2aayA1 VAL 40 HG13 0.04 -0.03 -0.19 -0.04 0.97 0.74 2aayA1 VAL 40 HG23 0.04 0.00 -0.15 -0.04 0.95 0.80 2aayA1 LEU 41 H 0.06 0.73 0.34 -0.55 8.37 8.96 2aayA1 LEU 41 HA 0.15 0.30 1.04 -0.75 4.35 5.08 2aayA1 LEU 41 HB2 0.05 -0.09 0.13 -0.04 1.64 1.70 2aayA1 LEU 41 HB3 0.11 -0.03 0.01 -0.04 1.64 1.69 2aayA1 LEU 41 HG 0.09 0.07 -0.15 -0.04 1.64 1.60 2aayA1 LEU 41 HD13 0.03 -0.00 -0.18 -0.04 0.93 0.73 2aayA1 LEU 41 HD23 0.24 0.02 -0.13 -0.04 0.89 0.99 2aayA1 THR 42 H 0.04 0.64 0.43 -0.55 8.28 8.84 2aayA1 THR 42 HA 0.02 0.20 1.13 -0.75 4.39 4.99 2aayA1 THR 42 HB -0.00 -0.05 0.10 -0.04 4.32 4.32 2aayA1 THR 42 HG23 0.01 0.01 -0.19 -0.04 1.22 1.02 2aayA1 ASN 43 H 0.00 0.16 0.19 -0.55 8.53 8.33 2aayA1 ASN 43 HA -0.01 -0.00 0.34 -0.75 4.76 4.34 2aayA1 ASN 43 HB2 -0.02 -0.09 -0.12 -0.04 2.88 2.61 2aayA1 ASN 43 HB3 -0.02 0.22 0.33 -0.04 2.79 3.27 2aayA1 ASN 43 HD21 -0.02 -0.01 -0.14 -0.04 7.03 6.82 2aayA1 ASN 43 HD22 -0.02 0.42 -0.08 -0.04 7.74 8.02 2aayA1 LEU 44 H 0.01 0.52 -0.16 -0.55 8.37 8.19 2aayA1 LEU 44 HA 0.02 -0.03 0.35 -0.75 4.35 3.93 2aayA1 LEU 44 HB2 0.02 0.01 -0.17 -0.04 1.64 1.45 2aayA1 LEU 44 HB3 -0.00 -0.00 -0.14 -0.04 1.64 1.45 2aayA1 LEU 44 HG -0.02 0.13 -0.13 -0.04 1.64 1.58 2aayA1 LEU 44 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 2aayA1 LEU 44 HD23 -0.05 0.02 -0.17 -0.04 0.89 0.65 2aayA1 LEU 45 H -0.01 0.05 0.07 -0.55 8.37 7.94 2aayA1 LEU 45 HA -0.03 0.02 0.59 -0.75 4.35 4.17 2aayA1 LEU 45 HB2 -0.03 0.14 -0.22 -0.04 1.64 1.50 2aayA1 LEU 45 HB3 -0.02 -0.09 -0.04 -0.04 1.64 1.45 2aayA1 LEU 45 HG -0.02 -0.09 -0.56 -0.04 1.64 0.92 2aayA1 LEU 45 HD13 -0.06 0.05 -0.02 -0.04 0.93 0.86 2aayA1 LEU 45 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.79 2aayA1 ASP 46 H -0.01 0.18 0.10 -0.55 8.40 8.12 2aayA1 ASP 46 HA -0.01 0.18 0.82 -0.75 4.63 4.86 2aayA1 ASP 46 HB2 0.00 0.19 0.01 -0.04 2.71 2.87 2aayA1 ASP 46 HB3 0.01 -0.07 0.18 -0.04 2.70 2.79 2aayA1 SER 47 H -0.03 0.27 0.07 -0.55 8.46 8.23 2aayA1 SER 47 HA 0.01 0.18 0.42 -0.75 4.49 4.34 2aayA1 SER 47 HB2 0.01 0.07 -0.33 -0.04 3.95 3.65 2aayA1 SER 47 HB3 0.01 0.11 -0.38 -0.04 3.93 3.63 2aayA1 ASP 48 H -0.03 0.69 0.23 -0.55 8.40 8.74 2aayA1 ASP 48 HA -0.16 0.10 0.36 -0.75 4.63 4.18 2aayA1 ASP 48 HB2 -0.01 -0.08 0.15 -0.04 2.71 2.72 2aayA1 ASP 48 HB3 -0.00 -0.01 -0.00 -0.04 2.70 2.64 2aayA1 ASP 49 H -0.04 0.50 0.07 -0.55 8.40 8.37 2aayA1 ASP 49 HA 0.09 0.04 0.41 -0.75 4.63 4.43 2aayA1 ASP 49 HB2 -0.04 0.07 0.13 -0.04 2.71 2.84 2aayA1 ASP 49 HB3 -0.01 -0.02 -0.00 -0.04 2.70 2.62 2aayA1 VAL 50 H -0.04 0.12 -0.29 -0.55 8.24 7.48 2aayA1 VAL 50 HA -0.03 0.08 0.52 -0.75 4.13 3.95 2aayA1 VAL 50 HB -0.04 -0.04 0.08 -0.04 2.12 2.08 2aayA1 VAL 50 HG13 -0.05 0.06 -0.07 -0.04 0.97 0.87 2aayA1 VAL 50 HG23 -0.03 -0.03 -0.03 -0.04 0.95 0.82 2aayA1 ARG 51 H -0.09 0.55 -0.01 -0.55 8.46 8.36 2aayA1 ARG 51 HA -0.05 0.06 0.44 -0.75 4.34 4.04 2aayA1 ARG 51 HB2 -0.09 0.01 0.08 -0.04 1.90 1.86 2aayA1 ARG 51 HB3 -0.24 0.03 0.14 -0.04 1.80 1.69 2aayA1 ARG 51 HG2 -0.09 0.00 -0.13 -0.04 1.67 1.41 2aayA1 ARG 51 HG3 -0.03 0.02 0.03 -0.04 1.67 1.65 2aayA1 ARG 51 HD2 -0.03 0.04 -0.04 -0.04 3.22 3.15 2aayA1 ARG 51 HD3 -0.05 -0.02 -0.06 -0.04 3.22 3.05 2aayA1 HIS 52 H -0.17 0.48 -0.20 -0.55 8.41 7.98 2aayA1 HIS 52 HA 0.05 0.08 0.42 -0.75 4.63 4.42 2aayA1 HIS 52 HB2 -0.01 0.03 0.09 -0.04 3.26 3.33 2aayA1 HIS 52 HB3 0.00 0.03 0.04 -0.04 3.20 3.23 2aayA1 HIS 52 HD2 -0.01 -0.14 -0.19 -0.04 6.97 6.59 2aayA1 HIS 52 HE1 0.20 0.03 -0.05 -0.04 7.75 7.89 2aayA1 MET 53 H 0.04 0.27 -0.23 -0.55 8.47 8.00 2aayA1 MET 53 HA 0.01 0.05 0.48 -0.75 4.52 4.31 2aayA1 MET 53 HB2 -0.02 -0.06 0.12 -0.04 2.15 2.15 2aayA1 MET 53 HB3 -0.04 0.09 0.18 -0.04 2.03 2.23 2aayA1 MET 53 HG2 -0.07 -0.03 0.02 -0.04 2.63 2.51 2aayA1 MET 53 HG3 -0.07 0.03 -0.27 -0.04 2.56 2.21 2aayA1 MET 53 HE3 -0.06 0.02 0.08 -0.04 2.10 2.10 2aayA1 LEU 54 H -0.04 0.59 -0.08 -0.55 8.37 8.30 2aayA1 LEU 54 HA -0.14 0.05 0.33 -0.75 4.35 3.83 2aayA1 LEU 54 HB2 -0.02 0.05 0.15 -0.04 1.64 1.77 2aayA1 LEU 54 HB3 -0.02 -0.00 -0.04 -0.04 1.64 1.54 2aayA1 LEU 54 HG -0.16 0.02 -0.01 -0.04 1.64 1.45 2aayA1 LEU 54 HD13 -0.08 -0.02 -0.11 -0.04 0.93 0.68 2aayA1 LEU 54 HD23 -0.67 0.00 -0.09 -0.04 0.89 0.08 2aayA1 ASN 55 H 0.06 0.62 -0.14 -0.55 8.53 8.53 2aayA1 ASN 55 HA 0.12 0.03 0.45 -0.75 4.76 4.60 2aayA1 ASN 55 HB2 0.13 0.08 0.16 -0.04 2.88 3.21 2aayA1 ASN 55 HB3 0.11 -0.03 0.04 -0.04 2.79 2.86 2aayA1 ASN 55 HD21 0.04 -0.08 -0.04 -0.04 7.03 6.91 2aayA1 ASN 55 HD22 0.12 -0.04 -0.05 -0.04 7.74 7.74 2aayA1 ALA 56 H 0.07 0.44 -0.28 -0.55 8.40 8.08 2aayA1 ALA 56 HA 0.06 0.01 0.45 -0.75 4.34 4.10 2aayA1 ALA 56 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 2aayA1 LEU 57 H 0.05 0.53 -0.14 -0.55 8.37 8.27 2aayA1 LEU 57 HA 0.04 0.05 0.39 -0.75 4.35 4.07 2aayA1 LEU 57 HB2 0.11 0.08 0.09 -0.04 1.64 1.87 2aayA1 LEU 57 HB3 0.10 0.00 -0.04 -0.04 1.64 1.66 2aayA1 LEU 57 HG -0.02 0.19 0.00 -0.04 1.64 1.77 2aayA1 LEU 57 HD13 -0.10 -0.04 -0.18 -0.04 0.93 0.57 2aayA1 LEU 57 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 2aayA1 THR 58 H 0.18 0.50 -0.15 -0.55 8.28 8.27 2aayA1 THR 58 HA 0.06 0.21 0.46 -0.75 4.39 4.36 2aayA1 THR 58 HB 0.09 0.07 0.18 -0.04 4.32 4.63 2aayA1 THR 58 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.05 2aayA1 ALA 59 H 0.06 0.51 -0.18 -0.55 8.40 8.24 2aayA1 ALA 59 HA 0.03 -0.01 0.44 -0.75 4.34 4.05 2aayA1 ALA 59 HB3 0.04 -0.01 0.11 -0.04 1.41 1.51 2aayA1 LEU 60 H 0.04 0.41 -0.31 -0.55 8.37 7.96 2aayA1 LEU 60 HA 0.02 0.08 0.59 -0.75 4.35 4.29 2aayA1 LEU 60 HB2 0.02 0.03 0.10 -0.04 1.64 1.75 2aayA1 LEU 60 HB3 0.00 -0.05 0.09 -0.04 1.64 1.64 2aayA1 LEU 60 HG 0.02 0.05 -0.06 -0.04 1.64 1.60 2aayA1 LEU 60 HD13 -0.02 -0.04 -0.15 -0.04 0.93 0.68 2aayA1 LEU 60 HD23 0.00 -0.01 -0.19 -0.04 0.89 0.65 2aayA1 GLY 61 H 0.03 0.38 -0.49 -0.55 8.43 7.80 2aayA1 GLY 61 HA2 0.01 -0.03 0.28 -0.51 4.01 3.77 2aayA1 GLY 61 HA3 0.02 0.11 0.66 -0.51 4.01 4.29 2aayA1 VAL 62 H 0.05 0.44 -0.01 -0.55 8.24 8.16 2aayA1 VAL 62 HA 0.04 0.13 0.58 -0.75 4.13 4.12 2aayA1 VAL 62 HB 0.13 -0.12 -0.07 -0.04 2.12 2.02 2aayA1 VAL 62 HG13 0.11 0.02 -0.14 -0.04 0.97 0.92 2aayA1 VAL 62 HG23 0.02 0.01 -0.02 -0.04 0.95 0.93 2aayA1 SER 63 H 0.04 0.25 0.23 -0.55 8.46 8.43 2aayA1 SER 63 HA -0.10 0.14 0.87 -0.75 4.49 4.64 2aayA1 SER 63 HB2 0.01 0.01 0.18 -0.04 3.95 4.11 2aayA1 SER 63 HB3 -0.03 -0.06 -0.00 -0.04 3.93 3.80 2aayA1 TYR 64 H -0.35 0.32 0.25 -0.55 8.29 7.96 2aayA1 TYR 64 HA 0.01 0.24 0.74 -0.75 4.56 4.80 2aayA1 TYR 64 HB2 0.01 -0.02 -0.04 -0.04 3.06 2.98 2aayA1 TYR 64 HB3 0.01 0.07 -0.19 -0.04 2.98 2.82 2aayA1 TYR 64 HD2 0.01 0.03 -0.48 -0.04 7.15 6.66 2aayA1 TYR 64 HE2 0.00 0.00 -0.11 -0.04 6.85 6.70 2aayA1 THR 65 H 0.18 0.49 0.35 -0.55 8.28 8.76 2aayA1 THR 65 HA 0.05 0.20 0.91 -0.75 4.39 4.80 2aayA1 THR 65 HB 0.04 0.01 0.08 -0.04 4.32 4.41 2aayA1 THR 65 HG23 0.00 0.02 -0.12 -0.04 1.22 1.08 2aayA1 LEU 66 H 0.09 0.24 0.19 -0.55 8.37 8.35 2aayA1 LEU 66 HA 0.08 0.32 1.09 -0.75 4.35 5.10 2aayA1 LEU 66 HB2 0.10 -0.00 0.08 -0.04 1.64 1.78 2aayA1 LEU 66 HB3 0.06 -0.00 0.03 -0.04 1.64 1.69 2aayA1 LEU 66 HG 0.28 -0.02 -0.33 -0.04 1.64 1.53 2aayA1 LEU 66 HD13 0.12 -0.00 -0.07 -0.04 0.93 0.94 2aayA1 LEU 66 HD23 0.00 0.02 -0.10 -0.04 0.89 0.77 2aayA1 SER 67 H 0.04 0.43 0.28 -0.55 8.46 8.67 2aayA1 SER 67 HA 0.03 0.17 0.49 -0.75 4.49 4.42 2aayA1 SER 67 HB2 0.02 -0.01 0.18 -0.04 3.95 4.09 2aayA1 SER 67 HB3 0.02 0.13 0.15 -0.04 3.93 4.19 2aayA1 ALA 68 H 0.02 0.16 0.18 -0.55 8.40 8.21 2aayA1 ALA 68 HA 0.02 0.17 0.36 -0.75 4.34 4.14 2aayA1 ALA 68 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2aayA1 ASP 69 H 0.02 -0.00 -0.17 -0.55 8.40 7.69 2aayA1 ASP 69 HA 0.02 0.28 0.77 -0.75 4.63 4.95 2aayA1 ASP 69 HB2 0.01 0.06 0.14 -0.04 2.71 2.88 2aayA1 ASP 69 HB3 0.01 0.03 0.03 -0.04 2.70 2.74 2aayA1 ARG 70 H 0.02 0.42 -0.59 -0.55 8.46 7.77 2aayA1 ARG 70 HA 0.03 0.07 0.22 -0.75 4.34 3.90 2aayA1 ARG 70 HB2 0.01 0.14 -0.08 -0.04 1.90 1.93 2aayA1 ARG 70 HB3 0.01 -0.04 0.11 -0.04 1.80 1.84 2aayA1 ARG 70 HG2 0.03 0.03 -0.06 -0.04 1.67 1.64 2aayA1 ARG 70 HG3 0.02 0.10 -0.29 -0.04 1.67 1.47 2aayA1 ARG 70 HD2 0.02 0.03 -0.07 -0.04 3.22 3.16 2aayA1 ARG 70 HD3 0.02 -0.02 -0.11 -0.04 3.22 3.06 2aayA1 THR 71 H 0.01 -0.09 -0.39 -0.55 8.28 7.27 2aayA1 THR 71 HA 0.00 0.41 0.80 -0.75 4.39 4.85 2aayA1 THR 71 HB -0.00 -0.09 0.10 -0.04 4.32 4.29 2aayA1 THR 71 HG23 0.00 0.07 -0.12 -0.04 1.22 1.13 2aayA1 ARG 72 H 0.02 -0.04 0.01 -0.55 8.46 7.90 2aayA1 ARG 72 HA 0.02 0.41 1.08 -0.75 4.34 5.10 2aayA1 ARG 72 HB2 0.02 -0.04 0.05 -0.04 1.90 1.88 2aayA1 ARG 72 HB3 0.02 -0.15 0.15 -0.04 1.80 1.78 2aayA1 ARG 72 HG2 0.03 0.02 -0.23 -0.04 1.67 1.45 2aayA1 ARG 72 HG3 0.03 0.14 0.00 -0.04 1.67 1.80 2aayA1 ARG 72 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.14 2aayA1 ARG 72 HD3 0.02 -0.05 -0.05 -0.04 3.22 3.11 2aayA1 CYS 73 H 0.03 0.67 0.27 -0.55 8.50 8.93 2aayA1 CYS 73 HA 0.06 0.35 1.11 -0.75 4.58 5.35 2aayA1 CYS 73 HB2 -0.02 -0.04 -0.25 -0.04 2.97 2.62 2aayA1 CYS 73 HB3 -0.00 -0.06 0.05 -0.04 2.97 2.91 2aayA1 GLU 74 H 0.09 0.52 0.26 -0.55 8.60 8.93 2aayA1 GLU 74 HA 0.06 0.28 1.02 -0.75 4.29 4.90 2aayA1 GLU 74 HB2 0.05 0.00 0.01 -0.04 2.09 2.11 2aayA1 GLU 74 HB3 0.07 0.00 0.19 -0.04 1.99 2.20 2aayA1 GLU 74 HG2 0.05 0.05 -0.18 -0.04 2.34 2.22 2aayA1 GLU 74 HG3 0.05 0.05 -0.09 -0.04 2.34 2.31 2aayA1 ILE 75 H 0.07 0.73 0.31 -0.55 8.25 8.81 2aayA1 ILE 75 HA 0.15 0.16 0.99 -0.75 4.18 4.72 2aayA1 ILE 75 HB 0.06 -0.05 0.07 -0.04 1.89 1.93 2aayA1 ILE 75 HG12 -0.05 0.03 -0.13 -0.04 1.49 1.30 2aayA1 ILE 75 HG13 0.03 -0.07 -0.29 -0.04 1.21 0.83 2aayA1 ILE 75 HG23 0.06 0.03 -0.43 -0.04 0.93 0.55 2aayA1 ILE 75 HD13 0.01 0.02 -0.12 -0.04 0.88 0.75 2aayA1 ILE 76 H 0.09 0.73 0.32 -0.55 8.25 8.84 2aayA1 ILE 76 HA 0.05 -0.02 0.70 -0.75 4.18 4.16 2aayA1 ILE 76 HB 0.04 -0.01 0.26 -0.04 1.89 2.15 2aayA1 ILE 76 HG12 0.05 0.04 -0.07 -0.04 1.49 1.46 2aayA1 ILE 76 HG13 0.03 -0.04 -0.02 -0.04 1.21 1.13 2aayA1 ILE 76 HG23 0.03 0.04 -0.07 -0.04 0.93 0.88 2aayA1 ILE 76 HD13 0.04 -0.02 -0.15 -0.04 0.88 0.71 2aayA1 GLY 77 H 0.05 0.44 0.22 -0.55 8.43 8.60 2aayA1 GLY 77 HA2 0.02 0.08 0.46 -0.51 4.01 4.06 2aayA1 GLY 77 HA3 0.03 0.18 0.30 -0.51 4.01 4.01 2aayA1 ASN 78 H -0.03 0.72 0.30 -0.55 8.53 8.97 2aayA1 ASN 78 HA -0.02 -0.01 0.58 -0.75 4.76 4.56 2aayA1 ASN 78 HB2 -0.01 -0.09 0.17 -0.04 2.88 2.91 2aayA1 ASN 78 HB3 -0.04 0.18 0.12 -0.04 2.79 3.01 2aayA1 ASN 78 HD21 0.04 -0.09 -0.07 -0.04 7.03 6.87 2aayA1 ASN 78 HD22 -0.01 0.39 -0.34 -0.04 7.74 7.74 2aayA1 GLY 79 H -0.17 0.51 -0.31 -0.55 8.43 7.91 2aayA1 GLY 79 HA2 -1.21 -0.08 0.03 -0.51 4.01 2.24 2aayA1 GLY 79 HA3 -0.61 -0.06 0.40 -0.51 4.01 3.23 2aayA1 GLY 80 H -0.10 0.40 0.06 -0.55 8.43 8.24 2aayA1 GLY 80 HA2 0.04 -0.04 0.31 -0.51 4.01 3.80 2aayA1 GLY 80 HA3 0.01 0.16 0.79 -0.51 4.01 4.46 2aayA1 PRO 81 HA -0.07 -0.07 0.41 -0.51 4.44 4.20 2aayA1 PRO 81 HB2 0.00 -0.00 -0.03 -0.04 2.28 2.21 2aayA1 PRO 81 HB3 -0.12 0.09 0.06 -0.04 2.02 2.01 2aayA1 PRO 81 HG2 0.07 0.03 0.05 -0.04 2.03 2.14 2aayA1 PRO 81 HG3 0.03 0.02 0.09 -0.04 2.03 2.13 2aayA1 PRO 81 HD2 0.08 0.10 0.20 -0.04 3.68 4.01 2aayA1 PRO 81 HD3 0.05 0.12 0.23 -0.04 3.65 4.01 2aayA1 LEU 82 H -0.17 0.02 0.15 -0.55 8.37 7.82 2aayA1 LEU 82 HA -0.09 0.17 0.63 -0.75 4.35 4.31 2aayA1 LEU 82 HB2 -0.11 -0.08 0.02 -0.04 1.64 1.43 2aayA1 LEU 82 HB3 -0.06 0.03 0.04 -0.04 1.64 1.61 2aayA1 LEU 82 HG -0.07 -0.04 -0.01 -0.04 1.64 1.47 2aayA1 LEU 82 HD13 -0.04 -0.04 -0.06 -0.04 0.93 0.75 2aayA1 LEU 82 HD23 -0.03 0.07 -0.13 -0.04 0.89 0.75 2aayA1 HIS 83 H 0.02 0.28 0.23 -0.55 8.41 8.40 2aayA1 HIS 83 HA 0.00 0.19 0.99 -0.75 4.63 5.05 2aayA1 HIS 83 HB2 0.01 -0.02 0.02 -0.04 3.26 3.23 2aayA1 HIS 83 HB3 0.01 -0.09 -0.01 -0.04 3.20 3.06 2aayA1 HIS 83 HD2 0.01 0.07 -0.16 -0.04 6.97 6.84 2aayA1 HIS 83 HE1 0.02 0.01 0.10 -0.04 7.75 7.83 2aayA1 ALA 84 H 0.12 0.35 0.27 -0.55 8.40 8.59 2aayA1 ALA 84 HA 0.05 0.08 0.45 -0.75 4.34 4.18 2aayA1 ALA 84 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 2aayA1 GLU 85 H 0.03 0.21 0.18 -0.55 8.60 8.47 2aayA1 GLU 85 HA 0.03 0.12 0.95 -0.75 4.29 4.63 2aayA1 GLU 85 HB2 0.01 0.03 0.03 -0.04 2.09 2.13 2aayA1 GLU 85 HB3 0.01 -0.14 0.20 -0.04 1.99 2.02 2aayA1 GLU 85 HG2 0.02 0.07 -0.14 -0.04 2.34 2.25 2aayA1 GLU 85 HG3 0.02 -0.01 -0.32 -0.04 2.34 1.99 2aayA1 GLY 86 H 0.01 0.14 0.19 -0.55 8.43 8.23 2aayA1 GLY 86 HA2 0.01 0.01 0.33 -0.51 4.01 3.85 2aayA1 GLY 86 HA3 0.01 0.09 0.46 -0.51 4.01 4.06 2aayA1 ALA 87 H 0.01 0.13 -0.16 -0.55 8.40 7.84 2aayA1 ALA 87 HA 0.01 -0.02 -0.17 -0.75 4.34 3.41 2aayA1 ALA 87 HB3 0.01 0.02 -0.07 -0.04 1.41 1.33 2aayA1 LEU 88 H 0.02 0.31 -0.24 -0.55 8.37 7.91 2aayA1 LEU 88 HA 0.02 0.02 0.34 -0.75 4.35 3.98 2aayA1 LEU 88 HB2 0.02 0.14 0.11 -0.04 1.64 1.87 2aayA1 LEU 88 HB3 0.02 -0.07 0.07 -0.04 1.64 1.62 2aayA1 LEU 88 HG 0.03 -0.02 -0.40 -0.04 1.64 1.21 2aayA1 LEU 88 HD13 0.02 -0.03 0.05 -0.04 0.93 0.93 2aayA1 LEU 88 HD23 0.02 -0.00 -0.10 -0.04 0.89 0.78 2aayA1 GLU 89 H 0.03 0.11 0.22 -0.55 8.60 8.41 2aayA1 GLU 89 HA 0.03 0.25 0.87 -0.75 4.29 4.68 2aayA1 GLU 89 HB2 0.04 0.07 0.07 -0.04 2.09 2.23 2aayA1 GLU 89 HB3 0.05 -0.06 0.12 -0.04 1.99 2.06 2aayA1 GLU 89 HG2 0.09 -0.06 -0.43 -0.04 2.34 1.90 2aayA1 GLU 89 HG3 0.05 0.01 -0.16 -0.04 2.34 2.20 2aayA1 LEU 90 H 0.03 0.86 0.39 -0.55 8.37 9.10 2aayA1 LEU 90 HA 0.07 0.14 0.86 -0.75 4.35 4.67 2aayA1 LEU 90 HB2 -0.00 -0.05 0.16 -0.04 1.64 1.70 2aayA1 LEU 90 HB3 0.02 -0.03 -0.03 -0.04 1.64 1.55 2aayA1 LEU 90 HG 0.02 0.10 -0.19 -0.04 1.64 1.52 2aayA1 LEU 90 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.77 2aayA1 LEU 90 HD23 0.04 0.04 -0.15 -0.04 0.89 0.77 2aayA1 PHE 91 H 0.19 0.24 0.06 -0.55 8.34 8.28 2aayA1 PHE 91 HA -0.05 0.09 0.57 -0.75 4.62 4.48 2aayA1 PHE 91 HB2 -0.01 0.08 -0.02 -0.04 3.15 3.16 2aayA1 PHE 91 HB3 -0.00 0.02 0.13 -0.04 3.06 3.17 2aayA1 PHE 91 HD2 -0.07 0.06 -0.15 -0.04 7.28 7.08 2aayA1 PHE 91 HE2 -0.06 0.06 -0.11 -0.04 7.38 7.23 2aayA1 PHE 91 HZ -0.04 -0.02 -0.17 -0.04 7.32 7.05 2aayA1 LEU 92 H -0.60 0.75 0.34 -0.55 8.37 8.32 2aayA1 LEU 92 HA -0.26 0.24 0.90 -0.75 4.35 4.47 2aayA1 LEU 92 HB2 -0.23 0.11 0.06 -0.04 1.64 1.54 2aayA1 LEU 92 HB3 -0.14 -0.16 0.12 -0.04 1.64 1.42 2aayA1 LEU 92 HG -0.11 0.15 -0.32 -0.04 1.64 1.32 2aayA1 LEU 92 HD13 -0.06 -0.02 -0.22 -0.04 0.93 0.59 2aayA1 LEU 92 HD23 -0.01 0.03 -0.28 -0.04 0.89 0.59 2aayA1 GLY 93 H -1.25 0.16 -0.13 -0.55 8.43 6.66 2aayA1 GLY 93 HA2 -0.30 0.05 0.34 -0.51 4.01 3.59 2aayA1 GLY 93 HA3 -0.51 0.01 0.41 -0.51 4.01 3.41 2aayA1 ASN 94 H -0.05 0.12 0.18 -0.55 8.53 8.24 2aayA1 ASN 94 HA -0.10 0.24 0.76 -0.75 4.76 4.92 2aayA1 ASN 94 HB2 -0.02 -0.03 0.01 -0.04 2.88 2.79 2aayA1 ASN 94 HB3 -0.02 -0.04 0.18 -0.04 2.79 2.88 2aayA1 ASN 94 HD21 0.00 0.18 0.05 -0.04 7.03 7.22 2aayA1 ASN 94 HD22 0.01 0.02 0.13 -0.04 7.74 7.86 2aayA1 ALA 95 H -0.10 0.70 0.08 -0.55 8.40 8.53 2aayA1 ALA 95 HA -0.03 0.03 0.79 -0.75 4.34 4.38 2aayA1 ALA 95 HB3 0.02 0.03 0.19 -0.04 1.41 1.61 2aayA1 GLY 96 H -0.04 0.27 0.21 -0.55 8.43 8.33 2aayA1 GLY 96 HA2 -0.03 0.16 0.41 -0.51 4.01 4.05 2aayA1 GLY 96 HA3 -0.04 0.08 0.33 -0.51 4.01 3.87 2aayA1 THR 97 H -0.04 0.04 -0.18 -0.55 8.28 7.55 2aayA1 THR 97 HA -0.05 0.13 0.40 -0.75 4.39 4.13 2aayA1 THR 97 HB -0.04 0.10 0.08 -0.04 4.32 4.43 2aayA1 THR 97 HG23 -0.06 -0.04 -0.02 -0.04 1.22 1.06 2aayA1 ALA 98 H -0.03 0.18 -0.64 -0.55 8.40 7.36 2aayA1 ALA 98 HA -0.04 0.24 0.87 -0.75 4.34 4.66 2aayA1 ALA 98 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 2aayA1 MET 99 H -0.04 0.50 0.13 -0.55 8.47 8.51 2aayA1 MET 99 HA -0.04 0.09 0.31 -0.75 4.52 4.12 2aayA1 MET 99 HB2 -0.06 0.01 0.00 -0.04 2.15 2.06 2aayA1 MET 99 HB3 -0.02 -0.08 0.09 -0.04 2.03 1.98 2aayA1 MET 99 HG2 -0.01 0.04 -0.14 -0.04 2.63 2.49 2aayA1 MET 99 HG3 0.00 -0.01 -0.35 -0.04 2.56 2.16 2aayA1 MET 99 HE3 -0.09 -0.00 -0.31 -0.04 2.10 1.66 2aayA1 ARG 100 H -0.00 0.52 0.00 -0.55 8.46 8.42 2aayA1 ARG 100 HA 0.04 0.08 0.40 -0.75 4.34 4.09 2aayA1 ARG 100 HB2 0.02 0.09 0.09 -0.04 1.90 2.06 2aayA1 ARG 100 HB3 0.10 0.03 -0.12 -0.04 1.80 1.76 2aayA1 ARG 100 HG2 0.19 -0.17 -0.11 -0.04 1.67 1.54 2aayA1 ARG 100 HG3 0.26 0.02 -0.04 -0.04 1.67 1.87 2aayA1 ARG 100 HD2 0.06 -0.05 -0.09 -0.04 3.22 3.10 2aayA1 ARG 100 HD3 0.03 -0.02 0.09 -0.04 3.22 3.28 2aayA1 PRO 101 HA -0.05 0.03 0.38 -0.51 4.44 4.29 2aayA1 PRO 101 HB2 -0.06 0.12 -0.04 -0.04 2.28 2.26 2aayA1 PRO 101 HB3 -0.07 0.05 -0.01 -0.04 2.02 1.96 2aayA1 PRO 101 HG2 -0.05 0.15 -0.02 -0.04 2.03 2.07 2aayA1 PRO 101 HG3 -0.04 -0.06 -0.08 -0.04 2.03 1.81 2aayA1 PRO 101 HD2 -0.03 0.07 -0.69 -0.04 3.68 2.98 2aayA1 PRO 101 HD3 -0.02 0.03 0.03 -0.04 3.65 3.65 2aayA1 LEU 102 H -0.04 0.60 -0.26 -0.55 8.37 8.13 2aayA1 LEU 102 HA -0.06 0.06 0.47 -0.75 4.35 4.07 2aayA1 LEU 102 HB2 -0.04 0.09 0.01 -0.04 1.64 1.66 2aayA1 LEU 102 HB3 -0.04 -0.01 -0.07 -0.04 1.64 1.48 2aayA1 LEU 102 HG -0.05 -0.01 0.02 -0.04 1.64 1.56 2aayA1 LEU 102 HD13 -0.03 -0.03 -0.10 -0.04 0.93 0.73 2aayA1 LEU 102 HD23 -0.05 0.01 -0.07 -0.04 0.89 0.74 2aayA1 ALA 103 H -0.04 0.43 -0.33 -0.55 8.40 7.92 2aayA1 ALA 103 HA -0.05 0.01 0.25 -0.75 4.34 3.79 2aayA1 ALA 103 HB3 -0.04 0.00 0.03 -0.04 1.41 1.36 2aayA1 ALA 104 H -0.07 0.30 -0.36 -0.55 8.40 7.73 2aayA1 ALA 104 HA -0.14 0.06 0.46 -0.75 4.34 3.96 2aayA1 ALA 104 HB3 -0.14 -0.01 -0.09 -0.04 1.41 1.13 2aayA1 ALA 105 H -0.09 0.63 0.04 -0.55 8.40 8.43 2aayA1 ALA 105 HA -0.10 0.05 0.26 -0.75 4.34 3.79 2aayA1 ALA 105 HB3 -0.07 -0.02 0.04 -0.04 1.41 1.32 2aayA1 LEU 106 H -0.07 0.53 -0.29 -0.55 8.37 8.00 2aayA1 LEU 106 HA -0.08 0.19 0.49 -0.75 4.35 4.20 2aayA1 LEU 106 HB2 -0.04 0.06 -0.04 -0.04 1.64 1.58 2aayA1 LEU 106 HB3 -0.04 -0.05 0.06 -0.04 1.64 1.58 2aayA1 LEU 106 HG -0.06 -0.04 0.00 -0.04 1.64 1.51 2aayA1 LEU 106 HD13 -0.03 -0.04 -0.13 -0.04 0.93 0.69 2aayA1 LEU 106 HD23 -0.08 0.01 -0.12 -0.04 0.89 0.67 2aayA1 CYS 107 H -0.06 0.49 -0.68 -0.55 8.50 7.70 2aayA1 CYS 107 HA 0.02 -0.04 0.57 -0.75 4.58 4.37 2aayA1 CYS 107 HB2 -0.07 0.25 0.03 -0.04 2.97 3.15 2aayA1 CYS 107 HB3 0.11 -0.18 0.01 -0.04 2.97 2.86 2aayA1 LEU 108 H -0.01 0.38 -0.21 -0.55 8.37 7.98 2aayA1 LEU 108 HA 0.13 0.08 0.63 -0.75 4.35 4.43 2aayA1 LEU 108 HB2 -0.02 0.06 0.16 -0.04 1.64 1.80 2aayA1 LEU 108 HB3 0.06 0.01 0.02 -0.04 1.64 1.69 2aayA1 LEU 108 HG -0.01 -0.05 0.01 -0.04 1.64 1.54 2aayA1 LEU 108 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 2aayA1 LEU 108 HD23 0.16 0.05 -0.16 -0.04 0.89 0.90 2aayA1 GLY 109 H 0.11 0.13 0.20 -0.55 8.43 8.33 2aayA1 GLY 109 HA2 0.09 -0.03 0.35 -0.51 4.01 3.91 2aayA1 GLY 109 HA3 0.23 0.13 0.48 -0.51 4.01 4.34 2aayA1 SER 110 H 0.05 0.11 0.20 -0.55 8.46 8.27 2aayA1 SER 110 HA 0.05 0.20 0.81 -0.75 4.49 4.80 2aayA1 SER 110 HB2 0.01 -0.00 0.10 -0.04 3.95 4.02 2aayA1 SER 110 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.91 2aayA1 ASN 111 H 0.05 0.40 0.09 -0.55 8.53 8.53 2aayA1 ASN 111 HA 0.10 0.07 0.39 -0.75 4.76 4.56 2aayA1 ASN 111 HB2 0.07 0.04 -0.30 -0.04 2.88 2.65 2aayA1 ASN 111 HB3 0.05 -0.10 0.03 -0.04 2.79 2.72 2aayA1 ASN 111 HD21 -0.15 0.29 0.18 -0.04 7.03 7.32 2aayA1 ASN 111 HD22 -0.00 0.36 0.03 -0.04 7.74 8.09 2aayA1 ASP 112 H 0.04 0.55 0.17 -0.55 8.40 8.62 2aayA1 ASP 112 HA 0.01 0.28 0.64 -0.75 4.63 4.80 2aayA1 ASP 112 HB2 0.01 0.14 0.06 -0.04 2.71 2.88 2aayA1 ASP 112 HB3 0.02 -0.35 0.31 -0.04 2.70 2.63 2aayA1 ILE 113 H 0.01 0.63 0.22 -0.55 8.25 8.56 2aayA1 ILE 113 HA 0.01 0.14 0.85 -0.75 4.18 4.42 2aayA1 ILE 113 HB -0.00 0.02 0.01 -0.04 1.89 1.88 2aayA1 ILE 113 HG12 0.02 0.03 -0.14 -0.04 1.49 1.35 2aayA1 ILE 113 HG13 0.02 -0.14 -0.57 -0.04 1.21 0.48 2aayA1 ILE 113 HG23 0.00 0.02 -0.21 -0.04 0.93 0.70 2aayA1 ILE 113 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 2aayA1 VAL 114 H 0.01 0.83 0.07 -0.55 8.24 8.60 2aayA1 VAL 114 HA -0.00 0.33 1.18 -0.75 4.13 4.88 2aayA1 VAL 114 HB 0.02 0.05 -0.07 -0.04 2.12 2.07 2aayA1 VAL 114 HG13 0.02 -0.02 -0.26 -0.04 0.97 0.66 2aayA1 VAL 114 HG23 0.01 -0.03 -0.17 -0.04 0.95 0.72 2aayA1 LEU 115 H -0.01 0.59 0.33 -0.55 8.37 8.73 2aayA1 LEU 115 HA -0.02 0.24 1.06 -0.75 4.35 4.87 2aayA1 LEU 115 HB2 -0.03 -0.11 0.16 -0.04 1.64 1.62 2aayA1 LEU 115 HB3 -0.05 -0.02 0.01 -0.04 1.64 1.55 2aayA1 LEU 115 HG -0.03 0.05 -0.19 -0.04 1.64 1.43 2aayA1 LEU 115 HD13 -0.04 -0.00 -0.22 -0.04 0.93 0.63 2aayA1 LEU 115 HD23 -0.02 0.03 -0.19 -0.04 0.89 0.67 2aayA1 THR 116 H -0.07 0.69 0.34 -0.55 8.28 8.70 2aayA1 THR 116 HA -0.06 0.11 0.71 -0.75 4.39 4.39 2aayA1 THR 116 HB 0.01 0.05 -0.25 -0.04 4.32 4.09 2aayA1 THR 116 HG23 0.08 0.01 -0.20 -0.04 1.22 1.07 2aayA1 GLY 117 H -0.16 0.36 0.13 -0.55 8.43 8.21 2aayA1 GLY 117 HA2 -1.45 -0.16 0.44 -0.51 4.01 2.33 2aayA1 GLY 117 HA3 -0.48 0.18 0.40 -0.51 4.01 3.60 2aayA1 GLU 118 H -0.30 0.50 0.20 -0.55 8.60 8.46 2aayA1 GLU 118 HA 0.15 0.16 0.48 -0.75 4.29 4.32 2aayA1 GLU 118 HB2 -0.02 -0.03 -0.03 -0.04 2.09 1.97 2aayA1 GLU 118 HB3 0.05 0.03 0.09 -0.04 1.99 2.12 2aayA1 GLU 118 HG2 0.22 0.10 0.04 -0.04 2.34 2.66 2aayA1 GLU 118 HG3 0.11 -0.10 0.04 -0.04 2.34 2.35 2aayA1 PRO 119 HA 0.00 0.14 0.37 -0.51 4.44 4.45 2aayA1 PRO 119 HB2 0.01 -0.03 0.08 -0.04 2.28 2.30 2aayA1 PRO 119 HB3 0.00 0.09 0.06 -0.04 2.02 2.13 2aayA1 PRO 119 HG2 0.03 0.05 0.09 -0.04 2.03 2.16 2aayA1 PRO 119 HG3 0.03 0.11 0.11 -0.04 2.03 2.23 2aayA1 PRO 119 HD2 0.05 0.05 0.20 -0.04 3.68 3.94 2aayA1 PRO 119 HD3 0.09 0.15 0.23 -0.04 3.65 4.08 2aayA1 ARG 120 H 0.00 0.07 -0.19 -0.55 8.46 7.78 2aayA1 ARG 120 HA -0.01 0.12 0.37 -0.75 4.34 4.06 2aayA1 ARG 120 HB2 0.01 -0.00 0.09 -0.04 1.90 1.96 2aayA1 ARG 120 HB3 0.01 -0.10 0.05 -0.04 1.80 1.71 2aayA1 ARG 120 HG2 0.02 0.33 0.05 -0.04 1.67 2.02 2aayA1 ARG 120 HG3 0.01 -0.05 -0.30 -0.04 1.67 1.29 2aayA1 ARG 120 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.14 2aayA1 ARG 120 HD3 0.02 -0.07 0.00 -0.04 3.22 3.13 2aayA1 MET 121 H -0.03 0.16 -0.33 -0.55 8.47 7.72 2aayA1 MET 121 HA -0.00 0.04 0.42 -0.75 4.52 4.22 2aayA1 MET 121 HB2 -0.08 -0.11 0.14 -0.04 2.15 2.06 2aayA1 MET 121 HB3 -0.10 0.13 -0.02 -0.04 2.03 2.00 2aayA1 MET 121 HG2 -0.13 -0.03 -0.22 -0.04 2.63 2.22 2aayA1 MET 121 HG3 -0.05 0.06 -0.29 -0.04 2.56 2.24 2aayA1 MET 121 HE3 -0.05 -0.02 -0.43 -0.04 2.10 1.55 2aayA1 LYS 122 H -0.02 0.35 -0.42 -0.55 8.42 7.78 2aayA1 LYS 122 HA 0.05 0.17 0.45 -0.75 4.32 4.23 2aayA1 LYS 122 HB2 -0.03 0.10 0.05 -0.04 1.87 1.96 2aayA1 LYS 122 HB3 -0.01 0.01 0.14 -0.04 1.79 1.89 2aayA1 LYS 122 HG2 0.01 -0.04 -0.27 -0.04 1.46 1.11 2aayA1 LYS 122 HG3 -0.01 0.04 -0.18 -0.04 1.46 1.26 2aayA1 LYS 122 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 2aayA1 LYS 122 HD3 0.01 0.01 0.02 -0.04 1.68 1.69 2aayA1 LYS 122 HE2 0.02 -0.07 -0.02 -0.04 2.99 2.87 2aayA1 LYS 122 HE3 0.03 0.12 -0.05 -0.04 2.99 3.05 2aayA1 GLU 123 H -0.01 0.37 -0.70 -0.55 8.60 7.71 2aayA1 GLU 123 HA -0.43 0.13 0.76 -0.75 4.29 4.00 2aayA1 GLU 123 HB2 -0.05 0.10 0.07 -0.04 2.09 2.17 2aayA1 GLU 123 HB3 -0.11 -0.09 0.13 -0.04 1.99 1.88 2aayA1 GLU 123 HG2 -0.18 -0.00 -0.07 -0.04 2.34 2.04 2aayA1 GLU 123 HG3 -0.10 0.07 -0.29 -0.04 2.34 1.98 2aayA1 ARG 124 H 0.13 0.37 -0.15 -0.55 8.46 8.26 2aayA1 ARG 124 HA 0.15 0.15 0.83 -0.75 4.34 4.72 2aayA1 ARG 124 HB2 0.07 0.00 0.18 -0.04 1.90 2.11 2aayA1 ARG 124 HB3 0.07 -0.06 0.05 -0.04 1.80 1.82 2aayA1 ARG 124 HG2 0.04 0.17 -0.09 -0.04 1.67 1.75 2aayA1 ARG 124 HG3 0.03 0.16 -0.16 -0.04 1.67 1.66 2aayA1 ARG 124 HD2 0.01 0.05 -0.26 -0.04 3.22 2.97 2aayA1 ARG 124 HD3 0.01 -0.15 -0.12 -0.04 3.22 2.92 2aayA1 PRO 125 HA -0.38 0.23 0.49 -0.51 4.44 4.28 2aayA1 PRO 125 HB2 -0.01 -0.16 0.04 -0.04 2.28 2.11 2aayA1 PRO 125 HB3 -0.08 0.09 0.12 -0.04 2.02 2.11 2aayA1 PRO 125 HG2 0.18 -0.08 0.09 -0.04 2.03 2.19 2aayA1 PRO 125 HG3 0.14 -0.01 0.08 -0.04 2.03 2.20 2aayA1 PRO 125 HD2 0.13 0.16 0.27 -0.04 3.68 4.20 2aayA1 PRO 125 HD3 0.22 0.24 0.24 -0.04 3.65 4.31 2aayA1 ILE 126 H -0.30 0.58 0.40 -0.55 8.25 8.38 2aayA1 ILE 126 HA -0.17 0.04 0.62 -0.75 4.18 3.91 2aayA1 ILE 126 HB 0.04 0.19 -0.23 -0.04 1.89 1.85 2aayA1 ILE 126 HG12 -0.09 -0.06 -0.00 -0.04 1.49 1.29 2aayA1 ILE 126 HG13 -0.02 -0.10 0.08 -0.04 1.21 1.14 2aayA1 ILE 126 HG23 0.03 0.02 -0.38 -0.04 0.93 0.56 2aayA1 ILE 126 HD13 0.02 0.03 -0.15 -0.04 0.88 0.74 2aayA1 GLY 127 H -0.35 0.25 0.26 -0.55 8.43 8.05 2aayA1 GLY 127 HA2 0.00 0.10 0.34 -0.51 4.01 3.94 2aayA1 GLY 127 HA3 -0.26 0.11 0.39 -0.51 4.01 3.75 2aayA1 HIS 128 H -0.48 0.10 -0.17 -0.55 8.41 7.32 2aayA1 HIS 128 HA -0.12 0.14 0.51 -0.75 4.63 4.40 2aayA1 HIS 128 HB2 -0.20 -0.01 0.08 -0.04 3.26 3.10 2aayA1 HIS 128 HB3 -0.01 -0.05 0.14 -0.04 3.20 3.25 2aayA1 HIS 128 HD2 -0.03 0.08 -0.05 -0.04 6.97 6.93 2aayA1 HIS 128 HE1 0.07 0.03 -0.01 -0.04 7.75 7.79 2aayA1 LEU 129 H -0.89 0.18 -0.32 -0.55 8.37 6.79 2aayA1 LEU 129 HA -0.17 0.07 0.50 -0.75 4.35 4.00 2aayA1 LEU 129 HB2 -0.42 -0.15 0.06 -0.04 1.64 1.08 2aayA1 LEU 129 HB3 -0.40 0.17 0.10 -0.04 1.64 1.47 2aayA1 LEU 129 HG -0.10 0.07 -0.33 -0.04 1.64 1.24 2aayA1 LEU 129 HD13 -0.02 0.01 0.00 -0.04 0.93 0.88 2aayA1 LEU 129 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 2aayA1 VAL 130 H -0.19 0.41 -0.07 -0.55 8.24 7.84 2aayA1 VAL 130 HA -0.09 0.09 0.33 -0.75 4.13 3.70 2aayA1 VAL 130 HB 0.01 -0.01 0.10 -0.04 2.12 2.18 2aayA1 VAL 130 HG13 -0.22 0.01 -0.19 -0.04 0.97 0.53 2aayA1 VAL 130 HG23 -0.16 0.03 -0.14 -0.04 0.95 0.64 2aayA1 ASP 131 H -0.03 0.58 -0.14 -0.55 8.40 8.26 2aayA1 ASP 131 HA 0.02 0.05 0.36 -0.75 4.63 4.30 2aayA1 ASP 131 HB2 0.05 0.03 0.16 -0.04 2.71 2.90 2aayA1 ASP 131 HB3 0.04 -0.00 0.01 -0.04 2.70 2.71 2aayA1 ALA 132 H -0.01 0.28 -0.26 -0.55 8.40 7.87 2aayA1 ALA 132 HA 0.05 0.07 0.50 -0.75 4.34 4.21 2aayA1 ALA 132 HB3 0.04 -0.01 0.10 -0.04 1.41 1.49 2aayA1 LEU 133 H 0.01 0.59 -0.10 -0.55 8.37 8.32 2aayA1 LEU 133 HA 0.25 0.02 0.35 -0.75 4.35 4.21 2aayA1 LEU 133 HB2 -0.01 0.04 0.07 -0.04 1.64 1.70 2aayA1 LEU 133 HB3 0.05 -0.00 -0.07 -0.04 1.64 1.57 2aayA1 LEU 133 HG -0.06 0.03 -0.02 -0.04 1.64 1.54 2aayA1 LEU 133 HD13 -0.09 -0.02 -0.28 -0.04 0.93 0.50 2aayA1 LEU 133 HD23 -0.29 -0.00 -0.06 -0.04 0.89 0.50 2aayA1 ARG 134 H 0.03 0.58 -0.20 -0.55 8.46 8.32 2aayA1 ARG 134 HA 0.03 0.23 0.48 -0.75 4.34 4.33 2aayA1 ARG 134 HB2 0.01 0.07 0.17 -0.04 1.90 2.11 2aayA1 ARG 134 HB3 0.01 -0.05 0.02 -0.04 1.80 1.73 2aayA1 ARG 134 HG2 -0.02 0.14 0.07 -0.04 1.67 1.82 2aayA1 ARG 134 HG3 -0.03 -0.00 0.01 -0.04 1.67 1.60 2aayA1 ARG 134 HD2 -0.01 -0.07 -0.12 -0.04 3.22 2.98 2aayA1 ARG 134 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 2aayA1 LEU 135 H 0.05 0.43 -0.12 -0.55 8.37 8.19 2aayA1 LEU 135 HA 0.01 -0.01 0.49 -0.75 4.35 4.08 2aayA1 LEU 135 HB2 0.05 0.13 0.25 -0.04 1.64 2.02 2aayA1 LEU 135 HB3 0.02 0.09 0.20 -0.04 1.64 1.91 2aayA1 LEU 135 HG 0.03 0.20 0.15 -0.04 1.64 1.97 2aayA1 LEU 135 HD13 0.03 -0.02 0.10 -0.04 0.93 1.00 2aayA1 LEU 135 HD23 0.01 -0.02 0.08 -0.04 0.89 0.92 2aayA1 GLY 136 H 0.09 0.27 -0.54 -0.55 8.43 7.70 2aayA1 GLY 136 HA2 -0.22 0.26 0.61 -0.51 4.01 4.15 2aayA1 GLY 136 HA3 -0.41 -0.11 0.28 -0.51 4.01 3.26 2aayA1 GLY 137 H -0.03 0.50 -0.38 -0.55 8.43 7.97 2aayA1 GLY 137 HA2 -0.04 -0.04 0.32 -0.51 4.01 3.73 2aayA1 GLY 137 HA3 -0.10 0.17 0.91 -0.51 4.01 4.48 2aayA1 ALA 138 H 0.11 0.38 -0.07 -0.55 8.40 8.27 2aayA1 ALA 138 HA 0.07 0.20 0.12 -0.75 4.34 3.97 2aayA1 ALA 138 HB3 0.12 -0.06 -0.24 -0.04 1.41 1.20 2aayA1 LYS 139 H 0.02 0.70 0.23 -0.55 8.42 8.82 2aayA1 LYS 139 HA -0.01 0.09 0.84 -0.75 4.32 4.49 2aayA1 LYS 139 HB2 -0.00 0.07 0.07 -0.04 1.87 1.97 2aayA1 LYS 139 HB3 0.00 0.05 0.13 -0.04 1.79 1.93 2aayA1 LYS 139 HG2 -0.02 -0.08 -0.26 -0.04 1.46 1.06 2aayA1 LYS 139 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.38 2aayA1 LYS 139 HD2 -0.00 0.04 0.01 -0.04 1.69 1.69 2aayA1 LYS 139 HD3 -0.00 0.03 0.01 -0.04 1.68 1.68 2aayA1 LYS 139 HE2 -0.01 -0.04 -0.07 -0.04 2.99 2.83 2aayA1 LYS 139 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2aayA1 ILE 140 H -0.06 0.28 0.11 -0.55 8.25 8.03 2aayA1 ILE 140 HA -0.09 0.31 0.99 -0.75 4.18 4.64 2aayA1 ILE 140 HB -0.17 -0.03 -0.03 -0.04 1.89 1.62 2aayA1 ILE 140 HG12 -0.07 0.08 -0.16 -0.04 1.49 1.30 2aayA1 ILE 140 HG13 -0.05 -0.05 -0.76 -0.04 1.21 0.31 2aayA1 ILE 140 HG23 -0.28 -0.03 -0.24 -0.04 0.93 0.34 2aayA1 ILE 140 HD13 -0.08 0.00 -0.15 -0.04 0.88 0.61 2aayA1 THR 141 H -0.11 0.62 0.31 -0.55 8.28 8.55 2aayA1 THR 141 HA -0.12 0.16 0.98 -0.75 4.39 4.65 2aayA1 THR 141 HB -0.03 -0.05 0.08 -0.04 4.32 4.28 2aayA1 THR 141 HG23 0.01 0.01 -0.21 -0.04 1.22 0.99 2aayA1 TYR 142 H 0.02 0.16 0.12 -0.55 8.29 8.04 2aayA1 TYR 142 HA 0.00 0.21 0.72 -0.75 4.56 4.74 2aayA1 TYR 142 HB2 0.01 -0.01 0.09 -0.04 3.06 3.10 2aayA1 TYR 142 HB3 0.02 0.15 -0.27 -0.04 2.98 2.84 2aayA1 TYR 142 HD2 -0.01 0.27 0.02 -0.04 7.15 7.39 2aayA1 TYR 142 HE2 -0.07 0.04 -0.15 -0.04 6.85 6.63 2aayA1 LEU 143 H 0.10 0.57 0.20 -0.55 8.37 8.70 2aayA1 LEU 143 HA 0.06 0.11 0.55 -0.75 4.35 4.31 2aayA1 LEU 143 HB2 0.05 0.01 -0.06 -0.04 1.64 1.60 2aayA1 LEU 143 HB3 0.04 -0.03 -0.00 -0.04 1.64 1.61 2aayA1 LEU 143 HG 0.02 0.03 -0.22 -0.04 1.64 1.44 2aayA1 LEU 143 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.72 2aayA1 LEU 143 HD23 0.02 0.00 -0.15 -0.04 0.89 0.72 2aayA1 GLU 144 H 0.11 0.13 -0.27 -0.55 8.60 8.02 2aayA1 GLU 144 HA 0.04 0.19 0.76 -0.75 4.29 4.52 2aayA1 GLU 144 HB2 0.05 0.11 0.13 -0.04 2.09 2.34 2aayA1 GLU 144 HB3 0.02 -0.04 0.15 -0.04 1.99 2.09 2aayA1 GLU 144 HG2 0.03 0.07 -0.00 -0.04 2.34 2.39 2aayA1 GLU 144 HG3 0.04 -0.06 -0.29 -0.04 2.34 1.99 2aayA1 GLN 145 H 0.04 0.19 0.06 -0.55 8.47 8.22 2aayA1 GLN 145 HA 0.00 0.04 0.54 -0.75 4.36 4.19 2aayA1 GLN 145 HB2 -0.04 -0.03 0.09 -0.04 2.15 2.13 2aayA1 GLN 145 HB3 0.04 0.09 0.05 -0.04 2.02 2.16 2aayA1 GLN 145 HG2 -0.13 -0.00 -0.02 -0.04 2.40 2.21 2aayA1 GLN 145 HG3 0.10 0.17 -0.06 -0.04 2.39 2.56 2aayA1 GLN 145 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.91 2aayA1 GLN 145 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 2aayA1 GLU 146 H -0.06 0.11 0.17 -0.55 8.60 8.28 2aayA1 GLU 146 HA -0.71 0.02 0.43 -0.75 4.29 3.28 2aayA1 GLU 146 HB2 -0.10 0.06 0.16 -0.04 2.09 2.17 2aayA1 GLU 146 HB3 -0.13 -0.02 0.09 -0.04 1.99 1.89 2aayA1 GLU 146 HG2 -0.11 -0.00 -0.01 -0.04 2.34 2.18 2aayA1 GLU 146 HG3 -0.40 -0.06 -0.04 -0.04 2.34 1.81 2aayA1 ASN 147 H -2.44 0.14 0.17 -0.55 8.53 5.85 2aayA1 ASN 147 HA -0.54 -0.07 0.33 -0.75 4.76 3.72 2aayA1 ASN 147 HB2 -0.53 0.38 0.25 -0.04 2.88 2.93 2aayA1 ASN 147 HB3 -0.59 -0.25 0.24 -0.04 2.79 2.15 2aayA1 ASN 147 HD21 -0.13 0.00 -0.10 -0.04 7.03 6.77 2aayA1 ASN 147 HD22 -0.14 0.12 -0.13 -0.04 7.74 7.56 2aayA1 TYR 148 H -0.22 0.50 -0.17 -0.55 8.29 7.85 2aayA1 TYR 148 HA 0.01 0.05 0.79 -0.75 4.56 4.66 2aayA1 TYR 148 HB2 -0.04 0.03 -0.08 -0.04 3.06 2.92 2aayA1 TYR 148 HB3 -0.01 0.17 -0.07 -0.04 2.98 3.03 2aayA1 TYR 148 HD2 -0.07 0.11 -0.62 -0.04 7.15 6.52 2aayA1 TYR 148 HE2 -0.04 0.02 -0.20 -0.04 6.85 6.59 2aayA1 PRO 149 HA 0.09 -0.01 0.29 -0.51 4.44 4.30 2aayA1 PRO 149 HB2 0.03 -0.02 -0.22 -0.04 2.28 2.03 2aayA1 PRO 149 HB3 0.01 0.01 -0.03 -0.04 2.02 1.97 2aayA1 PRO 149 HG2 0.04 0.03 -0.05 -0.04 2.03 2.01 2aayA1 PRO 149 HG3 0.04 -0.04 -0.08 -0.04 2.03 1.91 2aayA1 PRO 149 HD2 0.16 0.28 0.23 -0.04 3.68 4.32 2aayA1 PRO 149 HD3 0.11 0.09 0.12 -0.04 3.65 3.93 2aayA1 PRO 150 HA 0.03 0.16 0.54 -0.51 4.44 4.65 2aayA1 PRO 150 HB2 0.03 0.08 -0.05 -0.04 2.28 2.29 2aayA1 PRO 150 HB3 0.02 -0.09 0.14 -0.04 2.02 2.04 2aayA1 PRO 150 HG2 0.05 -0.06 -0.00 -0.04 2.03 1.98 2aayA1 PRO 150 HG3 0.04 0.04 0.02 -0.04 2.03 2.08 2aayA1 PRO 150 HD2 0.06 -0.03 0.18 -0.04 3.68 3.85 2aayA1 PRO 150 HD3 0.04 0.10 0.30 -0.04 3.65 4.04 2aayA1 LEU 151 H 0.00 0.44 0.36 -0.55 8.37 8.62 2aayA1 LEU 151 HA -0.02 0.32 1.12 -0.75 4.35 5.01 2aayA1 LEU 151 HB2 -0.04 -0.04 0.05 -0.04 1.64 1.56 2aayA1 LEU 151 HB3 -0.10 0.06 -0.06 -0.04 1.64 1.50 2aayA1 LEU 151 HG 0.01 -0.10 -0.17 -0.04 1.64 1.35 2aayA1 LEU 151 HD13 -0.06 -0.00 -0.14 -0.04 0.93 0.68 2aayA1 LEU 151 HD23 -0.04 0.03 -0.30 -0.04 0.89 0.54 2aayA1 ARG 152 H -0.06 0.66 0.34 -0.55 8.46 8.85 2aayA1 ARG 152 HA -0.01 0.22 0.92 -0.75 4.34 4.71 2aayA1 ARG 152 HB2 -0.00 -0.01 -0.02 -0.04 1.90 1.82 2aayA1 ARG 152 HB3 -0.02 -0.07 0.13 -0.04 1.80 1.80 2aayA1 ARG 152 HG2 -0.01 0.02 -0.28 -0.04 1.67 1.36 2aayA1 ARG 152 HG3 -0.00 0.03 -0.14 -0.04 1.67 1.52 2aayA1 ARG 152 HD2 0.00 -0.00 -0.10 -0.04 3.22 3.09 2aayA1 ARG 152 HD3 -0.00 -0.02 -0.09 -0.04 3.22 3.07 2aayA1 LEU 153 H -0.02 0.91 0.30 -0.55 8.37 9.01 2aayA1 LEU 153 HA -0.04 0.16 0.89 -0.75 4.35 4.60 2aayA1 LEU 153 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.67 2aayA1 LEU 153 HB3 -0.02 0.08 -0.07 -0.04 1.64 1.59 2aayA1 LEU 153 HG -0.04 -0.06 -0.19 -0.04 1.64 1.32 2aayA1 LEU 153 HD13 -0.03 -0.00 -0.15 -0.04 0.93 0.70 2aayA1 LEU 153 HD23 -0.06 0.01 -0.15 -0.04 0.89 0.64 2aayA1 GLN 154 H -0.01 0.71 0.33 -0.55 8.47 8.95 2aayA1 GLN 154 HA 0.01 0.45 1.03 -0.75 4.36 5.11 2aayA1 GLN 154 HB2 -0.00 -0.01 0.10 -0.04 2.15 2.20 2aayA1 GLN 154 HB3 0.01 -0.03 0.27 -0.04 2.02 2.23 2aayA1 GLN 154 HG2 0.00 0.06 0.00 -0.04 2.40 2.43 2aayA1 GLN 154 HG3 -0.01 -0.11 -0.53 -0.04 2.39 1.70 2aayA1 GLN 154 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 2aayA1 GLN 154 HE22 0.00 0.02 0.04 -0.04 7.69 7.71 2aayA1 GLY 155 H 0.02 -0.00 -0.06 -0.55 8.43 7.83 2aayA1 GLY 155 HA2 0.05 0.06 0.28 -0.51 4.01 3.89 2aayA1 GLY 155 HA3 0.05 0.20 0.45 -0.51 4.01 4.21 2aayA1 GLY 156 H 0.07 0.56 0.24 -0.55 8.43 8.76 2aayA1 GLY 156 HA2 0.03 -0.07 0.32 -0.51 4.01 3.79 2aayA1 GLY 156 HA3 0.03 0.21 0.79 -0.51 4.01 4.53 2aayA1 PHE 157 H 0.19 0.63 0.01 -0.55 8.34 8.61 2aayA1 PHE 157 HA -0.00 0.09 0.34 -0.75 4.62 4.30 2aayA1 PHE 157 HB2 -0.01 -0.07 -0.06 -0.04 3.15 2.98 2aayA1 PHE 157 HB3 0.00 0.02 -0.12 -0.04 3.06 2.92 2aayA1 PHE 157 HD2 -0.00 0.06 -0.16 -0.04 7.28 7.13 2aayA1 PHE 157 HE2 0.00 0.02 -0.14 -0.04 7.38 7.22 2aayA1 PHE 157 HZ 0.01 -0.06 -0.14 -0.04 7.32 7.09 2aayA1 THR 158 H -0.39 0.66 0.46 -0.55 8.28 8.46 2aayA1 THR 158 HA -0.06 0.15 0.99 -0.75 4.39 4.72 2aayA1 THR 158 HB -0.08 -0.13 0.10 -0.04 4.32 4.17 2aayA1 THR 158 HG23 -0.04 0.04 -0.06 -0.04 1.22 1.12 2aayA1 GLY 159 H -0.97 0.32 0.23 -0.55 8.43 7.47 2aayA1 GLY 159 HA2 -0.42 -0.04 0.18 -0.51 4.01 3.23 2aayA1 GLY 159 HA3 -0.15 0.26 0.73 -0.51 4.01 4.34 2aayA1 GLY 160 H -0.05 0.53 0.25 -0.55 8.43 8.61 2aayA1 GLY 160 HA2 -0.04 0.01 0.36 -0.51 4.01 3.83 2aayA1 GLY 160 HA3 -0.08 0.21 0.87 -0.51 4.01 4.51 2aayA1 ASN 161 H -0.02 0.17 0.18 -0.55 8.53 8.31 2aayA1 ASN 161 HA 0.03 0.10 0.80 -0.75 4.76 4.93 2aayA1 ASN 161 HB2 0.00 0.02 0.21 -0.04 2.88 3.07 2aayA1 ASN 161 HB3 0.02 -0.01 0.02 -0.04 2.79 2.78 2aayA1 ASN 161 HD21 -0.00 -0.00 0.01 -0.04 7.03 7.00 2aayA1 ASN 161 HD22 -0.00 0.04 0.08 -0.04 7.74 7.81 2aayA1 VAL 162 H 0.06 0.71 0.37 -0.55 8.24 8.83 2aayA1 VAL 162 HA 0.06 0.16 0.89 -0.75 4.13 4.48 2aayA1 VAL 162 HB 0.12 -0.04 -0.02 -0.04 2.12 2.14 2aayA1 VAL 162 HG13 0.12 -0.02 -0.24 -0.04 0.97 0.79 2aayA1 VAL 162 HG23 0.16 0.03 -0.42 -0.04 0.95 0.68 2aayA1 ASP 163 H 0.05 0.22 0.20 -0.55 8.40 8.31 2aayA1 ASP 163 HA 0.06 0.25 1.05 -0.75 4.63 5.24 2aayA1 ASP 163 HB2 0.03 -0.02 0.06 -0.04 2.71 2.73 2aayA1 ASP 163 HB3 0.03 -0.06 -0.02 -0.04 2.70 2.61 2aayA1 VAL 164 H 0.06 0.68 0.33 -0.55 8.24 8.76 2aayA1 VAL 164 HA 0.03 0.16 0.72 -0.75 4.13 4.29 2aayA1 VAL 164 HB 0.06 0.12 -0.30 -0.04 2.12 1.96 2aayA1 VAL 164 HG13 0.08 -0.01 -0.27 -0.04 0.97 0.74 2aayA1 VAL 164 HG23 0.12 0.04 -0.19 -0.04 0.95 0.88 2aayA1 ASP 165 H -0.01 0.22 0.13 -0.55 8.40 8.20 2aayA1 ASP 165 HA -0.03 0.02 0.74 -0.75 4.63 4.61 2aayA1 ASP 165 HB2 -0.44 0.12 0.13 -0.04 2.71 2.48 2aayA1 ASP 165 HB3 -0.35 -0.04 0.19 -0.04 2.70 2.46 2aayA1 GLY 166 H 0.06 0.25 0.16 -0.55 8.43 8.36 2aayA1 GLY 166 HA2 0.11 0.25 0.93 -0.51 4.01 4.80 2aayA1 GLY 166 HA3 0.09 0.08 0.34 -0.51 4.01 4.01 2aayA1 SER 167 H 0.06 0.03 -0.09 -0.55 8.46 7.92 2aayA1 SER 167 HA 0.06 0.15 0.21 -0.75 4.49 4.16 2aayA1 SER 167 HB2 0.04 0.02 0.06 -0.04 3.95 4.04 2aayA1 SER 167 HB3 0.03 -0.01 0.12 -0.04 3.93 4.03 2aayA1 VAL 168 H 0.10 -0.03 -0.29 -0.55 8.24 7.48 2aayA1 VAL 168 HA 0.13 0.22 0.98 -0.75 4.13 4.71 2aayA1 VAL 168 HB 0.20 0.00 0.03 -0.04 2.12 2.31 2aayA1 VAL 168 HG13 0.15 0.02 -0.14 -0.04 0.97 0.96 2aayA1 VAL 168 HG23 0.22 0.00 -0.16 -0.04 0.95 0.97 2aayA1 SER 169 H -0.07 0.09 0.00 -0.55 8.46 7.93 2aayA1 SER 169 HA -0.18 0.24 1.03 -0.75 4.49 4.81 2aayA1 SER 169 HB2 -0.48 0.17 -0.07 -0.04 3.95 3.53 2aayA1 SER 169 HB3 -1.58 0.02 0.08 -0.04 3.93 2.41 2aayA1 SER 170 H -0.13 0.21 0.10 -0.55 8.46 8.10 2aayA1 SER 170 HA -0.02 0.18 0.63 -0.75 4.49 4.52 2aayA1 SER 170 HB2 0.06 -0.02 0.07 -0.04 3.95 4.01 2aayA1 SER 170 HB3 0.05 0.35 0.09 -0.04 3.93 4.38 2aayA1 GLN 171 H -0.27 0.06 -0.19 -0.55 8.47 7.51 2aayA1 GLN 171 HA -0.07 0.09 0.31 -0.75 4.36 3.93 2aayA1 GLN 171 HB2 -0.26 0.03 -0.00 -0.04 2.15 1.88 2aayA1 GLN 171 HB3 -0.06 0.10 -0.04 -0.04 2.02 1.98 2aayA1 GLN 171 HG2 -0.14 0.03 -0.04 -0.04 2.40 2.20 2aayA1 GLN 171 HG3 -0.21 -0.09 0.02 -0.04 2.39 2.06 2aayA1 GLN 171 HE21 -0.12 -0.03 -0.02 -0.04 6.97 6.75 2aayA1 GLN 171 HE22 -0.21 -0.04 -0.01 -0.04 7.69 7.39 2aayA1 PHE 172 H -0.32 0.15 -0.44 -0.55 8.34 7.18 2aayA1 PHE 172 HA -0.02 0.13 0.37 -0.75 4.62 4.35 2aayA1 PHE 172 HB2 0.03 0.09 -0.01 -0.04 3.15 3.22 2aayA1 PHE 172 HB3 0.02 0.06 -0.09 -0.04 3.06 3.01 2aayA1 PHE 172 HD2 0.05 0.15 -0.05 -0.04 7.28 7.38 2aayA1 PHE 172 HE2 0.06 0.08 0.00 -0.04 7.38 7.49 2aayA1 PHE 172 HZ -0.01 0.20 -0.22 -0.04 7.32 7.25 2aayA1 LEU 173 H 0.08 0.14 -0.25 -0.55 8.37 7.80 2aayA1 LEU 173 HA -0.01 0.11 0.33 -0.75 4.35 4.03 2aayA1 LEU 173 HB2 0.01 -0.01 -0.02 -0.04 1.64 1.58 2aayA1 LEU 173 HB3 -0.02 0.07 0.07 -0.04 1.64 1.71 2aayA1 LEU 173 HG -0.31 0.00 -0.31 -0.04 1.64 0.98 2aayA1 LEU 173 HD13 -0.35 0.01 -0.12 -0.04 0.93 0.42 2aayA1 LEU 173 HD23 -0.23 -0.00 -0.11 -0.04 0.89 0.50 2aayA1 THR 174 H -0.02 0.43 -0.18 -0.55 8.28 7.97 2aayA1 THR 174 HA -0.05 0.03 0.33 -0.75 4.39 3.94 2aayA1 THR 174 HB -0.02 -0.04 0.08 -0.04 4.32 4.30 2aayA1 THR 174 HG23 -0.02 0.01 -0.21 -0.04 1.22 0.95 2aayA1 ALA 175 H 0.01 0.49 -0.36 -0.55 8.40 7.99 2aayA1 ALA 175 HA -0.05 0.02 0.31 -0.75 4.34 3.87 2aayA1 ALA 175 HB3 -0.00 0.01 -0.09 -0.04 1.41 1.28 2aayA1 LEU 176 H -0.03 0.36 -0.25 -0.55 8.37 7.90 2aayA1 LEU 176 HA -0.16 0.08 0.35 -0.75 4.35 3.86 2aayA1 LEU 176 HB2 -0.05 0.01 0.07 -0.04 1.64 1.63 2aayA1 LEU 176 HB3 -0.03 -0.00 -0.13 -0.04 1.64 1.44 2aayA1 LEU 176 HG -0.03 0.05 -0.02 -0.04 1.64 1.60 2aayA1 LEU 176 HD13 0.03 -0.04 -0.18 -0.04 0.93 0.70 2aayA1 LEU 176 HD23 -0.09 0.01 -0.15 -0.04 0.89 0.62 2aayA1 LEU 177 H -0.08 0.62 -0.16 -0.55 8.37 8.19 2aayA1 LEU 177 HA -0.04 0.02 0.32 -0.75 4.35 3.89 2aayA1 LEU 177 HB2 -0.08 0.06 0.07 -0.04 1.64 1.65 2aayA1 LEU 177 HB3 -0.05 -0.01 -0.12 -0.04 1.64 1.42 2aayA1 LEU 177 HG -0.27 0.08 -0.06 -0.04 1.64 1.34 2aayA1 LEU 177 HD13 -0.35 -0.05 -0.16 -0.04 0.93 0.33 2aayA1 LEU 177 HD23 -0.24 -0.01 -0.13 -0.04 0.89 0.47 2aayA1 MET 178 H -0.04 0.42 -0.23 -0.55 8.47 8.07 2aayA1 MET 178 HA 0.09 0.07 0.34 -0.75 4.52 4.26 2aayA1 MET 178 HB2 -0.06 0.00 0.04 -0.04 2.15 2.09 2aayA1 MET 178 HB3 -0.08 0.00 -0.03 -0.04 2.03 1.88 2aayA1 MET 178 HG2 -0.05 0.01 -0.06 -0.04 2.63 2.49 2aayA1 MET 178 HG3 -0.05 0.00 0.01 -0.04 2.56 2.49 2aayA1 MET 178 HE3 -0.08 0.00 -0.09 -0.04 2.10 1.89 2aayA1 THR 179 H -0.06 0.22 -0.43 -0.55 8.28 7.46 2aayA1 THR 179 HA -0.00 0.11 0.54 -0.75 4.39 4.28 2aayA1 THR 179 HB -0.25 0.01 0.04 -0.04 4.32 4.07 2aayA1 THR 179 HG23 -0.31 0.02 -0.29 -0.04 1.22 0.60 2aayA1 ALA 180 H -0.04 0.56 -0.03 -0.55 8.40 8.34 2aayA1 ALA 180 HA 0.18 -0.00 0.22 -0.75 4.34 3.98 2aayA1 ALA 180 HB3 0.09 -0.02 -0.03 -0.04 1.41 1.41 2aayA1 PRO 181 HA -0.01 0.22 0.37 -0.51 4.44 4.51 2aayA1 PRO 181 HB2 -0.28 0.06 -0.18 -0.04 2.28 1.85 2aayA1 PRO 181 HB3 -0.14 -0.02 -0.02 -0.04 2.02 1.80 2aayA1 PRO 181 HG2 0.04 0.02 -0.10 -0.04 2.03 1.94 2aayA1 PRO 181 HG3 0.01 -0.09 -0.07 -0.04 2.03 1.84 2aayA1 PRO 181 HD2 0.06 0.24 -0.67 -0.04 3.68 3.26 2aayA1 PRO 181 HD3 0.04 0.10 -0.11 -0.04 3.65 3.64 2aayA1 LEU 182 H 0.01 0.46 -0.37 -0.55 8.37 7.92 2aayA1 LEU 182 HA -0.02 0.23 0.70 -0.75 4.35 4.51 2aayA1 LEU 182 HB2 0.04 0.06 0.03 -0.04 1.64 1.73 2aayA1 LEU 182 HB3 0.03 -0.04 0.14 -0.04 1.64 1.74 2aayA1 LEU 182 HG 0.04 0.06 -0.05 -0.04 1.64 1.65 2aayA1 LEU 182 HD13 0.14 -0.03 -0.04 -0.04 0.93 0.96 2aayA1 LEU 182 HD23 -0.19 -0.02 -0.28 -0.04 0.89 0.36 2aayA1 ALA 183 H 0.09 0.40 -0.25 -0.55 8.40 8.10 2aayA1 ALA 183 HA 0.12 0.09 0.58 -0.75 4.34 4.37 2aayA1 ALA 183 HB3 0.23 0.03 -0.11 -0.04 1.41 1.51 2aayA1 PRO 184 HA 0.02 0.04 0.50 -0.51 4.44 4.49 2aayA1 PRO 184 HB2 0.00 -0.05 0.06 -0.04 2.28 2.26 2aayA1 PRO 184 HB3 0.02 0.00 0.18 -0.04 2.02 2.18 2aayA1 PRO 184 HG2 -0.02 0.08 0.25 -0.04 2.03 2.31 2aayA1 PRO 184 HG3 0.01 -0.03 0.16 -0.04 2.03 2.13 2aayA1 PRO 184 HD2 0.05 0.16 0.40 -0.04 3.68 4.25 2aayA1 PRO 184 HD3 0.05 0.12 0.30 -0.04 3.65 4.08 2aayA1 GLU 185 H -0.01 0.58 0.04 -0.55 8.60 8.66 2aayA1 GLU 185 HA -0.01 0.10 0.92 -0.75 4.29 4.55 2aayA1 GLU 185 HB2 -0.06 0.09 -0.02 -0.04 2.09 2.06 2aayA1 GLU 185 HB3 -0.03 -0.12 0.11 -0.04 1.99 1.92 2aayA1 GLU 185 HG2 -0.04 0.04 -0.04 -0.04 2.34 2.26 2aayA1 GLU 185 HG3 -0.04 -0.04 -0.07 -0.04 2.34 2.15 2aayA1 ASP 186 H -0.00 0.05 0.20 -0.55 8.40 8.09 2aayA1 ASP 186 HA 0.02 0.13 0.59 -0.75 4.63 4.61 2aayA1 ASP 186 HB2 0.00 -0.08 0.10 -0.04 2.71 2.70 2aayA1 ASP 186 HB3 0.02 0.09 0.11 -0.04 2.70 2.88 2aayA1 THR 187 H 0.05 0.61 0.33 -0.55 8.28 8.71 2aayA1 THR 187 HA 0.03 0.20 1.08 -0.75 4.39 4.95 2aayA1 THR 187 HB 0.12 -0.06 0.04 -0.04 4.32 4.37 2aayA1 THR 187 HG23 0.17 0.01 -0.22 -0.04 1.22 1.13 2aayA1 VAL 188 H 0.05 0.64 0.25 -0.55 8.24 8.63 2aayA1 VAL 188 HA 0.07 0.21 1.08 -0.75 4.13 4.74 2aayA1 VAL 188 HB 0.04 -0.04 0.14 -0.04 2.12 2.21 2aayA1 VAL 188 HG13 0.05 -0.02 -0.20 -0.04 0.97 0.76 2aayA1 VAL 188 HG23 0.03 -0.01 -0.14 -0.04 0.95 0.79 2aayA1 ILE 189 H 0.14 0.74 0.26 -0.55 8.25 8.84 2aayA1 ILE 189 HA 0.11 0.34 0.91 -0.75 4.18 4.78 2aayA1 ILE 189 HB 0.22 -0.10 0.14 -0.04 1.89 2.10 2aayA1 ILE 189 HG12 0.11 0.04 -0.17 -0.04 1.49 1.43 2aayA1 ILE 189 HG13 0.12 0.02 -0.21 -0.04 1.21 1.09 2aayA1 ILE 189 HG23 0.09 -0.02 -0.30 -0.04 0.93 0.66 2aayA1 ILE 189 HD13 0.02 -0.00 -0.22 -0.04 0.88 0.63 2aayA1 ARG 190 H 0.09 0.81 0.41 -0.55 8.46 9.22 2aayA1 ARG 190 HA 0.11 0.17 0.98 -0.75 4.34 4.85 2aayA1 ARG 190 HB2 0.06 -0.01 -0.03 -0.04 1.90 1.87 2aayA1 ARG 190 HB3 0.06 -0.07 0.11 -0.04 1.80 1.85 2aayA1 ARG 190 HG2 0.05 0.04 0.05 -0.04 1.67 1.76 2aayA1 ARG 190 HG3 0.04 -0.05 -0.05 -0.04 1.67 1.57 2aayA1 ARG 190 HD2 0.06 0.11 -0.70 -0.04 3.22 2.65 2aayA1 ARG 190 HD3 0.04 0.07 -0.09 -0.04 3.22 3.19 2aayA1 ILE 191 H 0.13 0.73 0.25 -0.55 8.25 8.81 2aayA1 ILE 191 HA 0.11 0.11 0.71 -0.75 4.18 4.36 2aayA1 ILE 191 HB 0.13 0.12 0.18 -0.04 1.89 2.29 2aayA1 ILE 191 HG12 0.33 0.03 -0.30 -0.04 1.49 1.52 2aayA1 ILE 191 HG13 0.33 0.12 -0.07 -0.04 1.21 1.56 2aayA1 ILE 191 HG23 0.11 -0.07 -0.25 -0.04 0.93 0.68 2aayA1 ILE 191 HD13 0.19 -0.04 -0.26 -0.04 0.88 0.73 2aayA1 LYS 192 H 0.04 0.46 0.24 -0.55 8.42 8.61 2aayA1 LYS 192 HA 0.03 0.11 0.32 -0.75 4.32 4.02 2aayA1 LYS 192 HB2 -0.01 -0.21 0.12 -0.04 1.87 1.72 2aayA1 LYS 192 HB3 -0.01 0.02 -0.05 -0.04 1.79 1.71 2aayA1 LYS 192 HG2 0.00 0.08 -0.05 -0.04 1.46 1.45 2aayA1 LYS 192 HG3 0.01 0.00 -0.18 -0.04 1.46 1.25 2aayA1 LYS 192 HD2 -0.09 -0.15 -0.14 -0.04 1.69 1.27 2aayA1 LYS 192 HD3 -0.05 0.01 -0.06 -0.04 1.68 1.55 2aayA1 LYS 192 HE2 -0.00 0.06 -0.08 -0.04 2.99 2.93 2aayA1 LYS 192 HE3 -0.01 0.03 -0.19 -0.04 2.99 2.78 2aayA1 GLY 193 H 0.03 -0.10 -0.10 -0.55 8.43 7.71 2aayA1 GLY 193 HA2 0.02 0.31 0.90 -0.51 4.01 4.74 2aayA1 GLY 193 HA3 0.02 -0.12 0.37 -0.51 4.01 3.78 2aayA1 ASP 194 H 0.03 0.05 0.13 -0.55 8.40 8.05 2aayA1 ASP 194 HA 0.05 0.30 0.81 -0.75 4.63 5.03 2aayA1 ASP 194 HB2 0.03 -0.07 0.06 -0.04 2.71 2.69 2aayA1 ASP 194 HB3 0.03 0.06 0.02 -0.04 2.70 2.77 2aayA1 LEU 195 H 0.06 0.24 0.14 -0.55 8.37 8.26 2aayA1 LEU 195 HA 0.08 0.13 0.69 -0.75 4.35 4.50 2aayA1 LEU 195 HB2 0.15 0.12 -0.01 -0.04 1.64 1.86 2aayA1 LEU 195 HB3 0.09 -0.01 0.10 -0.04 1.64 1.79 2aayA1 LEU 195 HG 0.09 -0.03 -0.32 -0.04 1.64 1.33 2aayA1 LEU 195 HD13 0.10 -0.00 0.05 -0.04 0.93 1.04 2aayA1 LEU 195 HD23 0.27 0.01 -0.03 -0.04 0.89 1.11 2aayA1 VAL 196 H 0.05 0.57 0.11 -0.55 8.24 8.42 2aayA1 VAL 196 HA 0.05 0.13 0.79 -0.75 4.13 4.35 2aayA1 VAL 196 HB 0.06 0.17 -0.15 -0.04 2.12 2.16 2aayA1 VAL 196 HG13 0.03 0.08 -0.50 -0.04 0.97 0.54 2aayA1 VAL 196 HG23 0.07 -0.01 0.05 -0.04 0.95 1.02 2aayA1 SER 197 H 0.08 0.20 0.13 -0.55 8.46 8.32 2aayA1 SER 197 HA 0.11 0.12 0.44 -0.75 4.49 4.40 2aayA1 SER 197 HB2 0.14 -0.01 -0.03 -0.04 3.95 4.01 2aayA1 SER 197 HB3 0.35 -0.10 0.20 -0.04 3.93 4.34 2aayA1 LYS 198 H 0.02 0.15 -0.14 -0.55 8.42 7.90 2aayA1 LYS 198 HA 0.05 0.07 0.33 -0.75 4.32 4.02 2aayA1 LYS 198 HB2 -0.18 0.00 0.01 -0.04 1.87 1.66 2aayA1 LYS 198 HB3 -0.10 0.00 0.07 -0.04 1.79 1.71 2aayA1 LYS 198 HG2 -0.16 -0.03 -0.33 -0.04 1.46 0.91 2aayA1 LYS 198 HG3 -0.57 -0.01 -0.02 -0.04 1.46 0.82 2aayA1 LYS 198 HD2 -0.27 0.00 -0.05 -0.04 1.69 1.33 2aayA1 LYS 198 HD3 -0.70 0.03 -0.06 -0.04 1.68 0.91 2aayA1 LYS 198 HE2 -1.30 0.01 -0.05 -0.04 2.99 1.61 2aayA1 LYS 198 HE3 -0.34 0.00 -0.02 -0.04 2.99 2.58 2aayA1 PRO 199 HA -0.02 0.15 0.51 -0.51 4.44 4.57 2aayA1 PRO 199 HB2 -0.29 -0.06 0.10 -0.04 2.28 1.99 2aayA1 PRO 199 HB3 -0.12 0.04 0.17 -0.04 2.02 2.07 2aayA1 PRO 199 HG2 0.00 0.20 0.15 -0.04 2.03 2.34 2aayA1 PRO 199 HG3 -0.01 0.11 0.07 -0.04 2.03 2.16 2aayA1 PRO 199 HD2 0.04 0.03 -0.15 -0.04 3.68 3.55 2aayA1 PRO 199 HD3 0.00 0.08 0.07 -0.04 3.65 3.76 2aayA1 TYR 200 H 0.10 0.51 -0.16 -0.55 8.29 8.19 2aayA1 TYR 200 HA 0.03 0.01 0.56 -0.75 4.56 4.41 2aayA1 TYR 200 HB2 0.01 0.18 0.11 -0.04 3.06 3.32 2aayA1 TYR 200 HB3 0.00 -0.00 0.03 -0.04 2.98 2.97 2aayA1 TYR 200 HD2 0.01 0.12 0.08 -0.04 7.15 7.32 2aayA1 TYR 200 HE2 0.01 -0.04 0.02 -0.04 6.85 6.80 2aayA1 ILE 201 H 0.15 0.30 -0.21 -0.55 8.25 7.94 2aayA1 ILE 201 HA 0.08 0.06 0.48 -0.75 4.18 4.05 2aayA1 ILE 201 HB 0.28 0.15 0.12 -0.04 1.89 2.40 2aayA1 ILE 201 HG12 0.13 -0.01 0.04 -0.04 1.49 1.61 2aayA1 ILE 201 HG13 0.18 0.04 -0.01 -0.04 1.21 1.38 2aayA1 ILE 201 HG23 0.14 0.01 -0.12 -0.04 0.93 0.92 2aayA1 ILE 201 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 2aayA1 ASP 202 H 0.13 0.37 -0.11 -0.55 8.40 8.25 2aayA1 ASP 202 HA 0.13 0.06 0.44 -0.75 4.63 4.51 2aayA1 ASP 202 HB2 0.06 0.12 0.21 -0.04 2.71 3.05 2aayA1 ASP 202 HB3 0.08 0.03 0.05 -0.04 2.70 2.82 2aayA1 ILE 203 H 0.06 0.31 -0.22 -0.55 8.25 7.85 2aayA1 ILE 203 HA 0.05 0.06 0.43 -0.75 4.18 3.97 2aayA1 ILE 203 HB 0.10 0.13 0.15 -0.04 1.89 2.23 2aayA1 ILE 203 HG12 0.01 0.02 -0.09 -0.04 1.49 1.39 2aayA1 ILE 203 HG13 -0.04 0.31 0.15 -0.04 1.21 1.58 2aayA1 ILE 203 HG23 0.08 -0.03 -0.17 -0.04 0.93 0.77 2aayA1 ILE 203 HD13 -0.02 -0.11 0.01 -0.04 0.88 0.72 2aayA1 THR 204 H 0.07 0.40 -0.21 -0.55 8.28 7.99 2aayA1 THR 204 HA 0.02 0.01 0.39 -0.75 4.39 4.06 2aayA1 THR 204 HB 0.02 0.11 0.17 -0.04 4.32 4.58 2aayA1 THR 204 HG23 -0.02 0.02 -0.09 -0.04 1.22 1.09 2aayA1 LEU 205 H 0.06 0.53 -0.11 -0.55 8.37 8.30 2aayA1 LEU 205 HA 0.06 0.08 0.41 -0.75 4.35 4.14 2aayA1 LEU 205 HB2 0.07 0.03 0.11 -0.04 1.64 1.81 2aayA1 LEU 205 HB3 0.06 0.00 0.03 -0.04 1.64 1.69 2aayA1 LEU 205 HG 0.05 0.08 0.01 -0.04 1.64 1.75 2aayA1 LEU 205 HD13 0.12 -0.03 -0.08 -0.04 0.93 0.90 2aayA1 LEU 205 HD23 0.06 0.00 -0.09 -0.04 0.89 0.82 2aayA1 ASN 206 H 0.06 0.49 -0.25 -0.55 8.53 8.28 2aayA1 ASN 206 HA 0.07 0.03 0.47 -0.75 4.76 4.58 2aayA1 ASN 206 HB2 0.06 0.05 0.17 -0.04 2.88 3.12 2aayA1 ASN 206 HB3 0.07 0.07 0.25 -0.04 2.79 3.14 2aayA1 ASN 206 HD21 0.06 -0.01 0.03 -0.04 7.03 7.07 2aayA1 ASN 206 HD22 0.05 0.00 0.04 -0.04 7.74 7.80 2aayA1 LEU 207 H 0.06 0.57 -0.04 -0.55 8.37 8.41 2aayA1 LEU 207 HA 0.08 -0.00 0.40 -0.75 4.35 4.07 2aayA1 LEU 207 HB2 0.01 0.09 0.15 -0.04 1.64 1.85 2aayA1 LEU 207 HB3 -0.05 0.05 -0.11 -0.04 1.64 1.48 2aayA1 LEU 207 HG 0.00 -0.09 -0.01 -0.04 1.64 1.51 2aayA1 LEU 207 HD13 -0.04 0.00 -0.03 -0.04 0.93 0.83 2aayA1 LEU 207 HD23 0.12 -0.00 0.01 -0.04 0.89 0.97 2aayA1 MET 208 H 0.05 0.58 -0.12 -0.55 8.47 8.43 2aayA1 MET 208 HA 0.11 0.02 0.39 -0.75 4.52 4.29 2aayA1 MET 208 HB2 0.10 -0.00 0.13 -0.04 2.15 2.33 2aayA1 MET 208 HB3 0.20 0.08 -0.06 -0.04 2.03 2.20 2aayA1 MET 208 HG2 0.13 0.04 -0.05 -0.04 2.63 2.71 2aayA1 MET 208 HG3 0.01 -0.00 0.00 -0.04 2.56 2.53 2aayA1 MET 208 HE3 0.12 0.03 -0.19 -0.04 2.10 2.01 2aayA1 LYS 209 H 0.09 0.48 -0.17 -0.55 8.42 8.28 2aayA1 LYS 209 HA 0.09 0.09 0.35 -0.75 4.32 4.10 2aayA1 LYS 209 HB2 0.06 0.01 0.15 -0.04 1.87 2.04 2aayA1 LYS 209 HB3 0.06 0.07 0.16 -0.04 1.79 2.04 2aayA1 LYS 209 HG2 0.04 -0.00 -0.19 -0.04 1.46 1.26 2aayA1 LYS 209 HG3 0.04 -0.02 -0.03 -0.04 1.46 1.42 2aayA1 LYS 209 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 2aayA1 LYS 209 HD3 0.04 -0.03 -0.00 -0.04 1.68 1.64 2aayA1 LYS 209 HE2 0.02 0.00 -0.04 -0.04 2.99 2.94 2aayA1 LYS 209 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2aayA1 THR 210 H 0.09 0.44 -0.14 -0.55 8.28 8.11 2aayA1 THR 210 HA -0.01 -0.02 0.48 -0.75 4.39 4.09 2aayA1 THR 210 HB 0.00 0.16 0.18 -0.04 4.32 4.62 2aayA1 THR 210 HG23 -0.48 -0.02 -0.10 -0.04 1.22 0.58 2aayA1 PHE 211 H 0.25 0.41 -0.35 -0.55 8.34 8.11 2aayA1 PHE 211 HA 0.02 0.29 0.74 -0.75 4.62 4.91 2aayA1 PHE 211 HB2 -0.08 0.05 0.11 -0.04 3.15 3.19 2aayA1 PHE 211 HB3 0.06 -0.10 0.16 -0.04 3.06 3.13 2aayA1 PHE 211 HD2 -0.13 0.18 -0.14 -0.04 7.28 7.15 2aayA1 PHE 211 HE2 -0.30 -0.08 -0.12 -0.04 7.38 6.84 2aayA1 PHE 211 HZ -0.22 -0.06 -0.07 -0.04 7.32 6.93 2aayA1 GLY 212 H 0.10 0.42 -0.61 -0.55 8.43 7.78 2aayA1 GLY 212 HA2 0.06 -0.02 0.28 -0.51 4.01 3.82 2aayA1 GLY 212 HA3 0.09 0.05 0.48 -0.51 4.01 4.12 2aayA1 VAL 213 H 0.18 0.56 -0.05 -0.55 8.24 8.38 2aayA1 VAL 213 HA 0.02 0.19 1.09 -0.75 4.13 4.67 2aayA1 VAL 213 HB 0.23 -0.03 -0.09 -0.04 2.12 2.18 2aayA1 VAL 213 HG13 -0.01 -0.02 -0.25 -0.04 0.97 0.65 2aayA1 VAL 213 HG23 -0.27 0.02 -0.30 -0.04 0.95 0.36 2aayA1 GLU 214 H 0.02 0.27 0.18 -0.55 8.60 8.53 2aayA1 GLU 214 HA 0.05 0.13 0.85 -0.75 4.29 4.57 2aayA1 GLU 214 HB2 0.02 0.01 0.04 -0.04 2.09 2.12 2aayA1 GLU 214 HB3 0.02 0.00 0.08 -0.04 1.99 2.06 2aayA1 GLU 214 HG2 0.04 0.03 -0.03 -0.04 2.34 2.34 2aayA1 GLU 214 HG3 0.04 0.02 -0.36 -0.04 2.34 2.00 2aayA1 ILE 215 H 0.04 0.15 0.17 -0.55 8.25 8.07 2aayA1 ILE 215 HA 0.04 0.22 0.83 -0.75 4.18 4.52 2aayA1 ILE 215 HB 0.09 0.09 0.02 -0.04 1.89 2.04 2aayA1 ILE 215 HG12 0.10 0.03 -0.16 -0.04 1.49 1.42 2aayA1 ILE 215 HG13 0.08 -0.06 -0.05 -0.04 1.21 1.14 2aayA1 ILE 215 HG23 0.05 0.01 -0.25 -0.04 0.93 0.70 2aayA1 ILE 215 HD13 0.21 -0.04 -0.48 -0.04 0.88 0.53 2aayA1 GLU 216 H 0.04 0.75 0.30 -0.55 8.60 9.14 2aayA1 GLU 216 HA -0.02 0.15 0.93 -0.75 4.29 4.59 2aayA1 GLU 216 HB2 -0.00 0.06 0.07 -0.04 2.09 2.18 2aayA1 GLU 216 HB3 -0.00 -0.07 0.27 -0.04 1.99 2.14 2aayA1 GLU 216 HG2 -0.06 -0.05 -0.29 -0.04 2.34 1.90 2aayA1 GLU 216 HG3 -0.04 0.03 -0.01 -0.04 2.34 2.29 2aayA1 ASN 217 H -0.10 0.26 0.14 -0.55 8.53 8.29 2aayA1 ASN 217 HA -0.47 0.16 0.81 -0.75 4.76 4.51 2aayA1 ASN 217 HB2 -0.07 0.06 0.00 -0.04 2.88 2.83 2aayA1 ASN 217 HB3 -0.23 0.03 0.20 -0.04 2.79 2.75 2aayA1 ASN 217 HD21 -1.86 -0.03 -0.07 -0.04 7.03 5.03 2aayA1 ASN 217 HD22 -0.39 0.07 -0.03 -0.04 7.74 7.34 2aayA1 GLN 218 H -0.46 0.84 0.31 -0.55 8.47 8.61 2aayA1 GLN 218 HA -0.14 0.16 0.82 -0.75 4.36 4.45 2aayA1 GLN 218 HB2 -0.13 -0.02 0.27 -0.04 2.15 2.23 2aayA1 GLN 218 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 2aayA1 GLN 218 HG2 -0.06 0.02 -0.12 -0.04 2.40 2.20 2aayA1 GLN 218 HG3 -0.12 0.05 -0.15 -0.04 2.39 2.13 2aayA1 GLN 218 HE21 -0.01 0.02 -0.06 -0.04 6.97 6.88 2aayA1 GLN 218 HE22 -0.02 0.00 -0.07 -0.04 7.69 7.56 2aayA1 HIS 219 H -0.37 0.35 0.01 -0.55 8.41 7.85 2aayA1 HIS 219 HA 0.03 0.05 0.28 -0.75 4.63 4.24 2aayA1 HIS 219 HB2 -0.02 0.10 -0.15 -0.04 3.26 3.15 2aayA1 HIS 219 HB3 0.04 0.02 0.20 -0.04 3.20 3.42 2aayA1 HIS 219 HD2 0.04 -0.01 0.03 -0.04 6.97 6.99 2aayA1 HIS 219 HE1 -0.02 0.03 0.01 -0.04 7.75 7.72 2aayA1 TYR 220 H -0.49 0.04 -0.46 -0.55 8.29 6.84 2aayA1 TYR 220 HA -0.27 -0.01 0.14 -0.75 4.56 3.66 2aayA1 TYR 220 HB2 0.06 0.23 -0.08 -0.04 3.06 3.23 2aayA1 TYR 220 HB3 0.17 -0.05 0.14 -0.04 2.98 3.20 2aayA1 TYR 220 HD2 0.15 -0.01 -0.22 -0.04 7.15 7.03 2aayA1 TYR 220 HE2 0.06 0.01 -0.07 -0.04 6.85 6.81 2aayA1 GLN 221 H -0.11 0.48 -0.33 -0.55 8.47 7.96 2aayA1 GLN 221 HA 0.10 0.16 0.93 -0.75 4.36 4.80 2aayA1 GLN 221 HB2 0.01 0.06 0.05 -0.04 2.15 2.23 2aayA1 GLN 221 HB3 0.04 0.00 0.09 -0.04 2.02 2.11 2aayA1 GLN 221 HG2 0.07 -0.02 -0.06 -0.04 2.40 2.35 2aayA1 GLN 221 HG3 0.10 0.27 -0.15 -0.04 2.39 2.57 2aayA1 GLN 221 HE21 -0.01 -0.05 0.00 -0.04 6.97 6.87 2aayA1 GLN 221 HE22 0.05 -0.01 0.01 -0.04 7.69 7.70 2aayA1 GLN 222 H -0.28 0.17 0.15 -0.55 8.47 7.96 2aayA1 GLN 222 HA 0.09 0.35 0.82 -0.75 4.36 4.87 2aayA1 GLN 222 HB2 0.00 0.07 -0.12 -0.04 2.15 2.07 2aayA1 GLN 222 HB3 -0.06 -0.07 0.04 -0.04 2.02 1.89 2aayA1 GLN 222 HG2 0.00 -0.06 -0.28 -0.04 2.40 2.02 2aayA1 GLN 222 HG3 0.06 0.11 -0.14 -0.04 2.39 2.37 2aayA1 GLN 222 HE21 0.01 0.01 -0.08 -0.04 6.97 6.87 2aayA1 GLN 222 HE22 0.00 -0.03 -0.11 -0.04 7.69 7.51 2aayA1 PHE 223 H 0.26 0.75 0.28 -0.55 8.34 9.09 2aayA1 PHE 223 HA -0.01 0.28 1.16 -0.75 4.62 5.29 2aayA1 PHE 223 HB2 0.02 -0.02 0.08 -0.04 3.15 3.20 2aayA1 PHE 223 HB3 0.00 0.06 -0.09 -0.04 3.06 2.99 2aayA1 PHE 223 HD2 -0.01 0.11 -0.21 -0.04 7.28 7.13 2aayA1 PHE 223 HE2 -0.04 0.05 -0.24 -0.04 7.38 7.11 2aayA1 PHE 223 HZ 0.11 -0.02 -0.11 -0.04 7.32 7.27 2aayA1 VAL 224 H 0.04 0.63 0.32 -0.55 8.24 8.68 2aayA1 VAL 224 HA 0.07 0.21 0.98 -0.75 4.13 4.63 2aayA1 VAL 224 HB 0.01 -0.07 0.21 -0.04 2.12 2.23 2aayA1 VAL 224 HG13 0.02 0.01 -0.13 -0.04 0.97 0.83 2aayA1 VAL 224 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.83 2aayA1 VAL 225 H 0.07 0.81 0.39 -0.55 8.24 8.96 2aayA1 VAL 225 HA 0.05 0.09 1.01 -0.75 4.13 4.53 2aayA1 VAL 225 HB 0.07 -0.03 0.07 -0.04 2.12 2.20 2aayA1 VAL 225 HG13 0.04 0.06 -0.30 -0.04 0.97 0.73 2aayA1 VAL 225 HG23 0.09 -0.01 -0.25 -0.04 0.95 0.73 2aayA1 LYS 226 H 0.02 0.18 0.19 -0.55 8.42 8.25 2aayA1 LYS 226 HA 0.01 -0.01 0.77 -0.75 4.32 4.33 2aayA1 LYS 226 HB2 -0.00 0.04 0.16 -0.04 1.87 2.03 2aayA1 LYS 226 HB3 0.00 0.12 0.07 -0.04 1.79 1.94 2aayA1 LYS 226 HG2 0.01 -0.09 -0.01 -0.04 1.46 1.33 2aayA1 LYS 226 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 2aayA1 LYS 226 HD2 0.00 0.06 0.03 -0.04 1.69 1.74 2aayA1 LYS 226 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.56 2aayA1 LYS 226 HE2 0.01 -0.05 -0.06 -0.04 2.99 2.84 2aayA1 LYS 226 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 2aayA1 GLY 227 H 0.01 -0.08 0.01 -0.55 8.43 7.83 2aayA1 GLY 227 HA2 0.02 0.23 0.54 -0.51 4.01 4.29 2aayA1 GLY 227 HA3 0.02 0.12 -0.11 -0.51 4.01 3.53 2aayA1 GLY 228 H 0.01 0.64 0.06 -0.55 8.43 8.59 2aayA1 GLY 228 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 2aayA1 GLY 228 HA3 -0.00 -0.07 0.40 -0.51 4.01 3.82 2aayA1 GLN 229 H -0.04 0.61 -0.07 -0.55 8.47 8.42 2aayA1 GLN 229 HA -0.05 0.07 0.67 -0.75 4.36 4.30 2aayA1 GLN 229 HB2 -0.15 0.02 -0.09 -0.04 2.15 1.89 2aayA1 GLN 229 HB3 -0.12 -0.07 0.06 -0.04 2.02 1.84 2aayA1 GLN 229 HG2 -0.04 -0.06 -0.11 -0.04 2.40 2.15 2aayA1 GLN 229 HG3 -0.04 0.25 -0.17 -0.04 2.39 2.39 2aayA1 GLN 229 HE21 -0.01 -0.05 0.13 -0.04 6.97 7.00 2aayA1 GLN 229 HE22 -0.02 0.57 0.18 -0.04 7.69 8.38 2aayA1 SER 230 H -0.09 0.23 0.14 -0.55 8.46 8.19 2aayA1 SER 230 HA -0.01 0.18 0.76 -0.75 4.49 4.66 2aayA1 SER 230 HB2 -0.06 -0.08 0.00 -0.04 3.95 3.77 2aayA1 SER 230 HB3 0.09 0.06 -0.03 -0.04 3.93 4.01 2aayA1 TYR 231 H 0.14 0.15 0.03 -0.55 8.29 8.06 2aayA1 TYR 231 HA 0.11 0.29 0.74 -0.75 4.56 4.95 2aayA1 TYR 231 HB2 0.07 -0.04 -0.08 -0.04 3.06 2.98 2aayA1 TYR 231 HB3 0.17 0.03 0.01 -0.04 2.98 3.14 2aayA1 TYR 231 HD2 0.06 0.12 -0.07 -0.04 7.15 7.21 2aayA1 TYR 231 HE2 -0.00 0.04 -0.04 -0.04 6.85 6.80 2aayA1 GLN 232 H 0.29 0.75 0.25 -0.55 8.47 9.22 2aayA1 GLN 232 HA 0.19 0.05 1.03 -0.75 4.36 4.87 2aayA1 GLN 232 HB2 0.07 0.01 -0.03 -0.04 2.15 2.15 2aayA1 GLN 232 HB3 0.05 -0.00 0.00 -0.04 2.02 2.04 2aayA1 GLN 232 HG2 0.06 0.12 -0.30 -0.04 2.40 2.24 2aayA1 GLN 232 HG3 0.02 -0.05 -0.05 -0.04 2.39 2.26 2aayA1 GLN 232 HE21 -0.30 -0.04 -0.06 -0.04 6.97 6.53 2aayA1 GLN 232 HE22 -0.08 0.04 -0.14 -0.04 7.69 7.48 2aayA1 SER 233 H 0.12 0.61 0.23 -0.55 8.46 8.87 2aayA1 SER 233 HA 0.03 0.05 0.31 -0.75 4.49 4.13 2aayA1 SER 233 HB2 0.09 0.07 -0.36 -0.04 3.95 3.71 2aayA1 SER 233 HB3 0.05 -0.03 0.12 -0.04 3.93 4.03 2aayA1 PRO 234 HA -0.13 0.17 0.62 -0.51 4.44 4.59 2aayA1 PRO 234 HB2 -0.15 -0.07 0.02 -0.04 2.28 2.05 2aayA1 PRO 234 HB3 -0.43 0.32 0.08 -0.04 2.02 1.96 2aayA1 PRO 234 HG2 -0.24 -0.01 -0.29 -0.04 2.03 1.45 2aayA1 PRO 234 HG3 -1.01 -0.05 -0.11 -0.04 2.03 0.82 2aayA1 PRO 234 HD2 -0.28 0.00 0.13 -0.04 3.68 3.49 2aayA1 PRO 234 HD3 -1.23 0.24 0.10 -0.04 3.65 2.72 2aayA1 GLY 235 H -0.05 0.08 -0.37 -0.55 8.43 7.55 2aayA1 GLY 235 HA2 0.01 0.08 0.35 -0.51 4.01 3.94 2aayA1 GLY 235 HA3 -0.00 0.08 0.71 -0.51 4.01 4.28 2aayA1 THR 236 H 0.01 0.20 0.21 -0.55 8.28 8.15 2aayA1 THR 236 HA 0.05 0.21 0.89 -0.75 4.39 4.78 2aayA1 THR 236 HB 0.02 -0.04 -0.01 -0.04 4.32 4.24 2aayA1 THR 236 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.16 2aayA1 TYR 237 H 0.12 0.72 0.38 -0.55 8.29 8.96 2aayA1 TYR 237 HA -0.03 0.16 0.92 -0.75 4.56 4.85 2aayA1 TYR 237 HB2 -0.08 0.10 -0.25 -0.04 3.06 2.79 2aayA1 TYR 237 HB3 0.01 -0.03 0.03 -0.04 2.98 2.95 2aayA1 TYR 237 HD2 -0.01 0.01 -0.14 -0.04 7.15 6.98 2aayA1 TYR 237 HE2 0.03 -0.07 -0.08 -0.04 6.85 6.69 2aayA1 LEU 238 H -0.49 0.21 0.12 -0.55 8.37 7.67 2aayA1 LEU 238 HA -0.13 0.10 0.82 -0.75 4.35 4.39 2aayA1 LEU 238 HB2 -0.12 -0.00 -0.00 -0.04 1.64 1.47 2aayA1 LEU 238 HB3 -0.23 -0.01 0.12 -0.04 1.64 1.49 2aayA1 LEU 238 HG -0.12 0.05 -0.48 -0.04 1.64 1.05 2aayA1 LEU 238 HD13 -0.05 0.01 -0.11 -0.04 0.93 0.74 2aayA1 LEU 238 HD23 -0.07 -0.02 -0.07 -0.04 0.89 0.70 2aayA1 VAL 239 H -0.06 0.70 0.28 -0.55 8.24 8.61 2aayA1 VAL 239 HA -0.01 -0.03 0.55 -0.75 4.13 3.89 2aayA1 VAL 239 HB 0.01 0.18 -0.09 -0.04 2.12 2.18 2aayA1 VAL 239 HG13 0.05 -0.04 -0.05 -0.04 0.97 0.89 2aayA1 VAL 239 HG23 0.16 -0.00 -0.09 -0.04 0.95 0.97 2aayA1 GLU 240 H -0.01 0.03 0.21 -0.55 8.60 8.29 2aayA1 GLU 240 HA -0.03 0.16 0.51 -0.75 4.29 4.18 2aayA1 GLU 240 HB2 0.02 -0.20 0.14 -0.04 2.09 2.01 2aayA1 GLU 240 HB3 0.01 0.09 0.18 -0.04 1.99 2.23 2aayA1 GLU 240 HG2 -0.02 0.12 0.13 -0.04 2.34 2.53 2aayA1 GLU 240 HG3 -0.00 0.06 0.18 -0.04 2.34 2.53 2aayA1 GLY 241 H -0.00 0.63 0.25 -0.55 8.43 8.76 2aayA1 GLY 241 HA2 -0.02 0.21 0.33 -0.51 4.01 4.02 2aayA1 GLY 241 HA3 -0.01 0.03 0.16 -0.51 4.01 3.69 2aayA1 ASP 242 H -0.05 0.75 0.04 -0.55 8.40 8.60 2aayA1 ASP 242 HA 0.00 -0.05 0.54 -0.75 4.63 4.37 2aayA1 ASP 242 HB2 -0.06 0.39 -0.28 -0.04 2.71 2.73 2aayA1 ASP 242 HB3 -0.07 0.03 0.10 -0.04 2.70 2.72 2aayA1 ALA 243 H 0.01 0.16 0.17 -0.55 8.40 8.20 2aayA1 ALA 243 HA 0.01 0.21 0.33 -0.75 4.34 4.13 2aayA1 ALA 243 HB3 0.02 0.02 -0.12 -0.04 1.41 1.29 2aayA1 SER 244 H -0.01 0.00 -0.15 -0.55 8.46 7.76 2aayA1 SER 244 HA -0.19 0.14 0.53 -0.75 4.49 4.21 2aayA1 SER 244 HB2 0.01 -0.00 0.04 -0.04 3.95 3.96 2aayA1 SER 244 HB3 -0.06 0.07 -0.03 -0.04 3.93 3.87 2aayA1 SER 245 H 0.00 -0.00 -0.24 -0.55 8.46 7.67 2aayA1 SER 245 HA 0.31 0.06 0.33 -0.75 4.49 4.43 2aayA1 SER 245 HB2 -0.04 0.16 0.05 -0.04 3.95 4.08 2aayA1 SER 245 HB3 0.03 0.07 -0.00 -0.04 3.93 3.99 2aayA1 ALA 246 H -0.00 0.21 -0.47 -0.55 8.40 7.59 2aayA1 ALA 246 HA 0.30 0.08 0.36 -0.75 4.34 4.33 2aayA1 ALA 246 HB3 0.04 0.05 -0.03 -0.04 1.41 1.44 2aayA1 SER 247 H -0.40 0.30 -0.52 -0.55 8.46 7.29 2aayA1 SER 247 HA -0.46 0.02 0.18 -0.75 4.49 3.48 2aayA1 SER 247 HB2 -2.20 0.02 0.05 -0.04 3.95 1.78 2aayA1 SER 247 HB3 -1.03 -0.04 0.16 -0.04 3.93 2.98 2aayA1 TYR 248 H -0.82 0.24 -0.36 -0.55 8.29 6.80 2aayA1 TYR 248 HA -0.18 0.10 0.24 -0.75 4.56 3.97 2aayA1 TYR 248 HB2 -0.71 0.04 -0.02 -0.04 3.06 2.32 2aayA1 TYR 248 HB3 -0.22 0.11 -0.05 -0.04 2.98 2.78 2aayA1 TYR 248 HD2 -0.25 0.19 -0.07 -0.04 7.15 6.99 2aayA1 TYR 248 HE2 -0.22 -0.06 -0.14 -0.04 6.85 6.39 2aayA1 PHE 249 H -0.30 0.21 -0.26 -0.55 8.34 7.43 2aayA1 PHE 249 HA 0.07 0.14 0.38 -0.75 4.62 4.46 2aayA1 PHE 249 HB2 0.06 0.04 0.00 -0.04 3.15 3.21 2aayA1 PHE 249 HB3 0.04 0.03 -0.11 -0.04 3.06 2.98 2aayA1 PHE 249 HD2 0.08 0.02 -0.10 -0.04 7.28 7.25 2aayA1 PHE 249 HE2 0.13 -0.03 -0.18 -0.04 7.38 7.26 2aayA1 PHE 249 HZ -0.14 -0.05 -0.08 -0.04 7.32 7.01 2aayA1 LEU 250 H 0.12 0.43 -0.14 -0.55 8.37 8.23 2aayA1 LEU 250 HA 0.08 0.08 0.40 -0.75 4.35 4.16 2aayA1 LEU 250 HB2 0.22 0.02 -0.03 -0.04 1.64 1.81 2aayA1 LEU 250 HB3 0.09 0.00 -0.10 -0.04 1.64 1.59 2aayA1 LEU 250 HG 0.10 0.06 -0.08 -0.04 1.64 1.68 2aayA1 LEU 250 HD13 0.04 -0.03 -0.17 -0.04 0.93 0.72 2aayA1 LEU 250 HD23 0.00 0.03 -0.19 -0.04 0.89 0.70 2aayA1 ALA 251 H 0.14 0.56 -0.22 -0.55 8.40 8.33 2aayA1 ALA 251 HA 0.09 0.02 0.33 -0.75 4.34 4.03 2aayA1 ALA 251 HB3 0.19 0.01 -0.01 -0.04 1.41 1.56 2aayA1 ALA 252 H 0.07 0.37 -0.37 -0.55 8.40 7.93 2aayA1 ALA 252 HA -0.02 0.09 0.34 -0.75 4.34 3.99 2aayA1 ALA 252 HB3 0.08 0.04 0.02 -0.04 1.41 1.50 2aayA1 ALA 253 H 0.05 0.35 -0.37 -0.55 8.40 7.87 2aayA1 ALA 253 HA -0.01 0.05 0.32 -0.75 4.34 3.95 2aayA1 ALA 253 HB3 0.01 0.02 -0.02 -0.04 1.41 1.38 2aayA1 ALA 254 H 0.01 0.36 -0.25 -0.55 8.40 7.97 2aayA1 ALA 254 HA -0.02 -0.03 0.23 -0.75 4.34 3.77 2aayA1 ALA 254 HB3 -0.02 -0.00 0.01 -0.04 1.41 1.36 2aayA1 ILE 255 H -0.06 0.27 -0.52 -0.55 8.25 7.39 2aayA1 ILE 255 HA -0.09 0.12 0.64 -0.75 4.18 4.09 2aayA1 ILE 255 HB -0.25 0.02 0.14 -0.04 1.89 1.76 2aayA1 ILE 255 HG12 -0.10 0.04 -0.03 -0.04 1.49 1.35 2aayA1 ILE 255 HG13 -0.06 -0.08 -0.11 -0.04 1.21 0.92 2aayA1 ILE 255 HG23 -0.93 0.01 -0.08 -0.04 0.93 -0.10 2aayA1 ILE 255 HD13 -0.11 -0.05 -0.13 -0.04 0.88 0.55 2aayA1 LYS 256 H -0.08 0.47 0.09 -0.55 8.42 8.35 2aayA1 LYS 256 HA -0.07 0.25 0.93 -0.75 4.32 4.68 2aayA1 LYS 256 HB2 -0.16 -0.03 -0.12 -0.04 1.87 1.52 2aayA1 LYS 256 HB3 -0.06 -0.18 -0.03 -0.04 1.79 1.48 2aayA1 LYS 256 HG2 -0.05 0.06 -0.17 -0.04 1.46 1.25 2aayA1 LYS 256 HG3 -0.04 0.02 0.02 -0.04 1.46 1.42 2aayA1 LYS 256 HD2 -0.06 0.03 0.08 -0.04 1.69 1.71 2aayA1 LYS 256 HD3 -0.15 0.13 -0.03 -0.04 1.68 1.58 2aayA1 LYS 256 HE2 -0.01 0.07 -0.12 -0.04 2.99 2.88 2aayA1 LYS 256 HE3 -0.01 0.12 0.05 -0.04 2.99 3.11 2aayA1 GLY 257 H -0.03 0.47 0.13 -0.55 8.43 8.45 2aayA1 GLY 257 HA2 -0.02 0.21 0.81 -0.51 4.01 4.50 2aayA1 GLY 257 HA3 -0.02 -0.00 0.45 -0.51 4.01 3.93 2aayA1 GLY 258 H -0.01 0.01 0.15 -0.55 8.43 8.03 2aayA1 GLY 258 HA2 -0.01 -0.02 0.42 -0.51 4.01 3.88 2aayA1 GLY 258 HA3 -0.01 0.51 0.57 -0.51 4.01 4.57 2aayA1 THR 259 H -0.02 0.20 0.31 -0.55 8.28 8.22 2aayA1 THR 259 HA -0.02 0.39 1.10 -0.75 4.39 5.11 2aayA1 THR 259 HB -0.03 -0.06 0.15 -0.04 4.32 4.33 2aayA1 THR 259 HG23 -0.04 -0.02 -0.23 -0.04 1.22 0.90 2aayA1 VAL 260 H -0.01 0.64 0.33 -0.55 8.24 8.65 2aayA1 VAL 260 HA -0.02 0.29 1.07 -0.75 4.13 4.71 2aayA1 VAL 260 HB 0.04 0.00 0.07 -0.04 2.12 2.19 2aayA1 VAL 260 HG13 0.06 -0.03 -0.32 -0.04 0.97 0.64 2aayA1 VAL 260 HG23 0.02 0.01 -0.31 -0.04 0.95 0.64 2aayA1 LYS 261 H -0.04 0.72 0.39 -0.55 8.42 8.93 2aayA1 LYS 261 HA -0.00 0.19 1.11 -0.75 4.32 4.86 2aayA1 LYS 261 HB2 -0.12 -0.01 -0.03 -0.04 1.87 1.67 2aayA1 LYS 261 HB3 -0.09 0.02 0.14 -0.04 1.79 1.82 2aayA1 LYS 261 HG2 -0.03 -0.02 -0.40 -0.04 1.46 0.96 2aayA1 LYS 261 HG3 -0.07 -0.02 -0.13 -0.04 1.46 1.20 2aayA1 LYS 261 HD2 -0.19 0.00 -0.10 -0.04 1.69 1.36 2aayA1 LYS 261 HD3 -0.27 -0.04 -0.14 -0.04 1.68 1.19 2aayA1 LYS 261 HE2 -1.35 -0.04 -0.15 -0.04 2.99 1.41 2aayA1 LYS 261 HE3 -0.38 0.04 -0.11 -0.04 2.99 2.50 2aayA1 VAL 262 H 0.04 0.74 0.43 -0.55 8.24 8.90 2aayA1 VAL 262 HA 0.00 0.29 1.13 -0.75 4.13 4.80 2aayA1 VAL 262 HB 0.07 -0.02 0.05 -0.04 2.12 2.18 2aayA1 VAL 262 HG13 0.14 0.00 -0.11 -0.04 0.97 0.97 2aayA1 VAL 262 HG23 0.04 0.02 0.05 -0.04 0.95 1.02 2aayA1 THR 263 H 0.01 0.61 0.46 -0.55 8.28 8.82 2aayA1 THR 263 HA 0.09 0.32 1.25 -0.75 4.39 5.31 2aayA1 THR 263 HB 0.04 0.04 0.17 -0.04 4.32 4.54 2aayA1 THR 263 HG23 0.02 0.01 -0.15 -0.04 1.22 1.06 2aayA1 GLY 264 H 0.05 0.54 0.26 -0.55 8.43 8.73 2aayA1 GLY 264 HA2 0.01 0.06 0.40 -0.51 4.01 3.96 2aayA1 GLY 264 HA3 0.01 0.18 0.95 -0.51 4.01 4.64 2aayA1 ILE 265 H 0.04 0.32 -0.22 -0.55 8.25 7.84 2aayA1 ILE 265 HA 0.04 0.14 0.66 -0.75 4.18 4.26 2aayA1 ILE 265 HB 0.07 -0.00 -0.01 -0.04 1.89 1.91 2aayA1 ILE 265 HG12 0.04 -0.01 -0.35 -0.04 1.49 1.13 2aayA1 ILE 265 HG13 0.04 0.06 -0.39 -0.04 1.21 0.89 2aayA1 ILE 265 HG23 0.03 -0.08 -0.25 -0.04 0.93 0.59 2aayA1 ILE 265 HD13 0.04 -0.02 -0.21 -0.04 0.88 0.65 2aayA1 GLY 266 H 0.09 0.17 0.14 -0.55 8.43 8.28 2aayA1 GLY 266 HA2 0.11 0.24 0.42 -0.51 4.01 4.26 2aayA1 GLY 266 HA3 0.05 0.19 0.10 -0.51 4.01 3.84 2aayA1 ARG 267 H 0.15 0.62 0.29 -0.55 8.46 8.97 2aayA1 ARG 267 HA -0.02 0.06 0.36 -0.75 4.34 3.98 2aayA1 ARG 267 HB2 -0.28 0.03 0.08 -0.04 1.90 1.69 2aayA1 ARG 267 HB3 -0.00 -0.02 0.11 -0.04 1.80 1.85 2aayA1 ARG 267 HG2 0.00 0.04 0.04 -0.04 1.67 1.71 2aayA1 ARG 267 HG3 -0.06 0.03 -0.16 -0.04 1.67 1.44 2aayA1 ARG 267 HD2 -0.09 0.02 -0.06 -0.04 3.22 3.05 2aayA1 ARG 267 HD3 -0.02 0.00 -0.12 -0.04 3.22 3.04 2aayA1 ASN 268 H 0.02 0.07 -0.31 -0.55 8.53 7.77 2aayA1 ASN 268 HA -0.03 0.22 0.66 -0.75 4.76 4.85 2aayA1 ASN 268 HB2 0.00 -0.01 -0.01 -0.04 2.88 2.82 2aayA1 ASN 268 HB3 -0.01 0.04 0.12 -0.04 2.79 2.90 2aayA1 ASN 268 HD21 -0.03 0.00 -0.06 -0.04 7.03 6.90 2aayA1 ASN 268 HD22 -0.04 0.07 -0.07 -0.04 7.74 7.66 2aayA1 SER 269 H 0.05 0.39 -0.24 -0.55 8.46 8.12 2aayA1 SER 269 HA 0.03 0.03 0.42 -0.75 4.49 4.21 2aayA1 SER 269 HB2 0.09 0.00 0.13 -0.04 3.95 4.13 2aayA1 SER 269 HB3 0.05 0.00 0.12 -0.04 3.93 4.06 2aayA1 MET 270 H 0.03 0.08 0.22 -0.55 8.47 8.25 2aayA1 MET 270 HA 0.02 0.26 0.60 -0.75 4.52 4.64 2aayA1 MET 270 HB2 0.04 0.03 0.10 -0.04 2.15 2.28 2aayA1 MET 270 HB3 0.04 0.11 0.13 -0.04 2.03 2.28 2aayA1 MET 270 HG2 0.05 -0.07 0.11 -0.04 2.63 2.68 2aayA1 MET 270 HG3 0.03 -0.12 -0.29 -0.04 2.56 2.15 2aayA1 MET 270 HE3 0.14 0.03 0.04 -0.04 2.10 2.26 2aayA1 GLN 271 H 0.02 0.01 -0.14 -0.55 8.47 7.82 2aayA1 GLN 271 HA -0.06 0.12 0.60 -0.75 4.36 4.26 2aayA1 GLN 271 HB2 0.02 0.07 0.11 -0.04 2.15 2.30 2aayA1 GLN 271 HB3 -0.02 -0.22 0.02 -0.04 2.02 1.76 2aayA1 GLN 271 HG2 0.02 -0.02 0.05 -0.04 2.40 2.41 2aayA1 GLN 271 HG3 0.02 0.07 0.05 -0.04 2.39 2.49 2aayA1 GLN 271 HE21 0.02 0.79 0.12 -0.04 6.97 7.85 2aayA1 GLN 271 HE22 0.03 -0.01 0.08 -0.04 7.69 7.75 2aayA1 GLY 272 H -0.22 0.14 0.18 -0.55 8.43 7.99 2aayA1 GLY 272 HA2 -0.03 0.22 0.41 -0.51 4.01 4.10 2aayA1 GLY 272 HA3 -0.13 0.09 0.38 -0.51 4.01 3.83 2aayA1 ASP 273 H -0.07 -0.01 -0.26 -0.55 8.40 7.52 2aayA1 ASP 273 HA 0.02 0.17 0.41 -0.75 4.63 4.48 2aayA1 ASP 273 HB2 -0.01 -0.12 -0.08 -0.04 2.71 2.46 2aayA1 ASP 273 HB3 -0.04 0.16 -0.15 -0.04 2.70 2.63 2aayA1 ILE 274 H 0.07 0.43 -0.55 -0.55 8.25 7.65 2aayA1 ILE 274 HA 0.16 0.07 0.48 -0.75 4.18 4.13 2aayA1 ILE 274 HB 0.46 0.04 0.02 -0.04 1.89 2.36 2aayA1 ILE 274 HG12 0.10 0.30 0.02 -0.04 1.49 1.86 2aayA1 ILE 274 HG13 0.18 -0.01 -0.24 -0.04 1.21 1.09 2aayA1 ILE 274 HG23 0.13 -0.02 -0.02 -0.04 0.93 0.99 2aayA1 ILE 274 HD13 0.09 -0.00 -0.05 -0.04 0.88 0.88 2aayA1 ARG 275 H 0.13 0.51 -0.29 -0.55 8.46 8.26 2aayA1 ARG 275 HA 0.22 0.10 0.38 -0.75 4.34 4.28 2aayA1 ARG 275 HB2 0.16 0.07 0.01 -0.04 1.90 2.10 2aayA1 ARG 275 HB3 0.20 -0.01 0.07 -0.04 1.80 2.01 2aayA1 ARG 275 HG2 0.10 -0.03 0.02 -0.04 1.67 1.72 2aayA1 ARG 275 HG3 0.12 -0.01 0.05 -0.04 1.67 1.78 2aayA1 ARG 275 HD2 0.02 0.04 -0.01 -0.04 3.22 3.23 2aayA1 ARG 275 HD3 0.08 -0.01 0.01 -0.04 3.22 3.26 2aayA1 PHE 276 H 0.24 0.38 -0.70 -0.55 8.34 7.70 2aayA1 PHE 276 HA 0.00 0.04 0.40 -0.75 4.62 4.32 2aayA1 PHE 276 HB2 -0.04 -0.13 0.07 -0.04 3.15 3.01 2aayA1 PHE 276 HB3 -0.03 0.14 0.04 -0.04 3.06 3.17 2aayA1 PHE 276 HD2 -0.06 -0.03 -0.21 -0.04 7.28 6.94 2aayA1 PHE 276 HE2 -0.07 0.02 -0.10 -0.04 7.38 7.19 2aayA1 PHE 276 HZ -0.08 0.10 -0.16 -0.04 7.32 7.14 2aayA1 ALA 277 H 0.20 0.45 -0.25 -0.55 8.40 8.25 2aayA1 ALA 277 HA -0.09 0.06 0.31 -0.75 4.34 3.87 2aayA1 ALA 277 HB3 -0.07 0.03 0.02 -0.04 1.41 1.35 2aayA1 ASP 278 H 0.16 0.15 -0.42 -0.55 8.40 7.75 2aayA1 ASP 278 HA 0.12 0.07 0.35 -0.75 4.63 4.42 2aayA1 ASP 278 HB2 0.10 0.20 0.07 -0.04 2.71 3.03 2aayA1 ASP 278 HB3 0.07 0.00 -0.00 -0.04 2.70 2.73 2aayA1 VAL 279 H -0.08 0.27 -0.32 -0.55 8.24 7.56 2aayA1 VAL 279 HA -0.04 0.06 0.46 -0.75 4.13 3.85 2aayA1 VAL 279 HB -0.38 0.12 0.09 -0.04 2.12 1.91 2aayA1 VAL 279 HG13 -0.09 -0.00 -0.12 -0.04 0.97 0.72 2aayA1 VAL 279 HG23 0.01 0.01 0.00 -0.04 0.95 0.93 2aayA1 LEU 280 H -0.34 0.37 -0.15 -0.55 8.37 7.70 2aayA1 LEU 280 HA -0.17 0.08 0.36 -0.75 4.35 3.87 2aayA1 LEU 280 HB2 -0.17 0.09 0.03 -0.04 1.64 1.56 2aayA1 LEU 280 HB3 -0.11 0.03 -0.07 -0.04 1.64 1.44 2aayA1 LEU 280 HG -0.83 0.02 -0.07 -0.04 1.64 0.72 2aayA1 LEU 280 HD13 0.02 -0.00 -0.28 -0.04 0.93 0.62 2aayA1 LEU 280 HD23 -0.18 0.01 -0.11 -0.04 0.89 0.57 2aayA1 GLU 281 H -0.06 0.41 -0.30 -0.55 8.60 8.10 2aayA1 GLU 281 HA -0.01 0.35 0.45 -0.75 4.29 4.32 2aayA1 GLU 281 HB2 0.04 -0.02 0.07 -0.04 2.09 2.13 2aayA1 GLU 281 HB3 0.03 0.08 0.13 -0.04 1.99 2.20 2aayA1 GLU 281 HG2 0.03 0.01 -0.07 -0.04 2.34 2.27 2aayA1 GLU 281 HG3 0.03 0.09 0.10 -0.04 2.34 2.53 2aayA1 LYS 282 H -0.02 0.43 -0.17 -0.55 8.42 8.10 2aayA1 LYS 282 HA -0.00 0.00 0.41 -0.75 4.32 3.98 2aayA1 LYS 282 HB2 -0.00 -0.05 0.13 -0.04 1.87 1.92 2aayA1 LYS 282 HB3 -0.02 0.07 0.14 -0.04 1.79 1.94 2aayA1 LYS 282 HG2 -0.01 0.09 -0.10 -0.04 1.46 1.40 2aayA1 LYS 282 HG3 -0.00 -0.03 0.08 -0.04 1.46 1.47 2aayA1 LYS 282 HD2 -0.00 -0.06 0.00 -0.04 1.69 1.59 2aayA1 LYS 282 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.55 2aayA1 LYS 282 HE2 -0.01 0.05 0.01 -0.04 2.99 3.01 2aayA1 LYS 282 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.97 2aayA1 MET 283 H -0.04 0.31 -0.39 -0.55 8.47 7.80 2aayA1 MET 283 HA -0.01 0.15 0.57 -0.75 4.52 4.48 2aayA1 MET 283 HB2 -0.04 0.03 0.14 -0.04 2.15 2.24 2aayA1 MET 283 HB3 -0.01 -0.07 0.15 -0.04 2.03 2.05 2aayA1 MET 283 HG2 -0.02 0.16 -0.02 -0.04 2.63 2.71 2aayA1 MET 283 HG3 -0.05 0.06 -0.02 -0.04 2.56 2.51 2aayA1 MET 283 HE3 0.02 0.00 -0.20 -0.04 2.10 1.88 2aayA1 GLY 284 H -0.02 0.35 -0.29 -0.55 8.43 7.94 2aayA1 GLY 284 HA2 -0.00 -0.04 0.29 -0.51 4.01 3.75 2aayA1 GLY 284 HA3 -0.00 0.14 0.94 -0.51 4.01 4.57 2aayA1 ALA 285 H -0.02 0.43 0.19 -0.55 8.40 8.45 2aayA1 ALA 285 HA -0.01 0.09 0.76 -0.75 4.34 4.42 2aayA1 ALA 285 HB3 -0.03 -0.02 -0.07 -0.04 1.41 1.24 2aayA1 THR 286 H -0.01 0.67 0.25 -0.55 8.28 8.64 2aayA1 THR 286 HA 0.00 0.12 0.81 -0.75 4.39 4.56 2aayA1 THR 286 HB -0.01 0.02 0.11 -0.04 4.32 4.40 2aayA1 THR 286 HG23 0.01 -0.03 -0.15 -0.04 1.22 1.01 2aayA1 ILE 287 H 0.01 0.23 0.18 -0.55 8.25 8.12 2aayA1 ILE 287 HA -0.12 0.33 1.12 -0.75 4.18 4.76 2aayA1 ILE 287 HB 0.01 -0.03 0.04 -0.04 1.89 1.87 2aayA1 ILE 287 HG12 -0.04 0.02 -0.37 -0.04 1.49 1.06 2aayA1 ILE 287 HG13 -0.04 0.04 -0.13 -0.04 1.21 1.03 2aayA1 ILE 287 HG23 -0.68 -0.03 -0.17 -0.04 0.93 0.01 2aayA1 ILE 287 HD13 -0.13 0.01 -0.09 -0.04 0.88 0.63 2aayA1 CYS 288 H -0.16 0.58 0.31 -0.55 8.50 8.69 2aayA1 CYS 288 HA 0.06 0.19 0.90 -0.75 4.58 4.97 2aayA1 CYS 288 HB2 0.05 0.00 -0.10 -0.04 2.97 2.89 2aayA1 CYS 288 HB3 0.12 0.00 0.02 -0.04 2.97 3.07 2aayA1 TRP 289 H 0.23 0.23 0.16 -0.55 7.97 8.05 2aayA1 TRP 289 HA -0.16 0.18 1.10 -0.75 4.62 4.99 2aayA1 TRP 289 HB2 -0.06 0.02 0.12 -0.04 3.23 3.27 2aayA1 TRP 289 HB3 -0.11 -0.01 0.07 -0.04 3.23 3.13 2aayA1 TRP 289 HD1 -0.01 0.06 -0.10 -0.04 7.22 7.13 2aayA1 TRP 289 HE1 -0.01 0.04 -0.12 -0.04 10.20 10.07 2aayA1 TRP 289 HE3 -0.07 -0.04 -0.03 -0.04 7.59 7.41 2aayA1 TRP 289 HZ2 0.00 -0.04 -0.11 -0.04 7.44 7.25 2aayA1 TRP 289 HZ3 -0.01 -0.01 -0.21 -0.04 7.13 6.86 2aayA1 TRP 289 HH2 0.02 0.06 -0.10 -0.04 7.19 7.13 2aayA1 GLY 290 H -0.37 0.64 0.41 -0.55 8.43 8.56 2aayA1 GLY 290 HA2 -0.26 0.26 0.87 -0.51 4.01 4.37 2aayA1 GLY 290 HA3 -1.25 -0.02 0.37 -0.51 4.01 2.59 2aayA1 ASP 291 H -0.08 0.21 0.19 -0.55 8.40 8.17 2aayA1 ASP 291 HA -0.02 0.07 0.52 -0.75 4.63 4.45 2aayA1 ASP 291 HB2 0.01 0.04 0.16 -0.04 2.71 2.88 2aayA1 ASP 291 HB3 0.02 0.01 0.06 -0.04 2.70 2.75 2aayA1 ASP 292 H 0.02 0.06 -0.05 -0.55 8.40 7.89 2aayA1 ASP 292 HA 0.03 0.21 0.70 -0.75 4.63 4.81 2aayA1 ASP 292 HB2 0.04 0.04 -0.17 -0.04 2.71 2.58 2aayA1 ASP 292 HB3 0.08 0.03 0.05 -0.04 2.70 2.83 2aayA1 TYR 293 H -0.18 0.06 -0.10 -0.55 8.29 7.51 2aayA1 TYR 293 HA 0.00 0.26 0.74 -0.75 4.56 4.81 2aayA1 TYR 293 HB2 -0.02 0.13 0.08 -0.04 3.06 3.20 2aayA1 TYR 293 HB3 -0.00 -0.01 -0.13 -0.04 2.98 2.80 2aayA1 TYR 293 HD2 -0.02 -0.02 -0.34 -0.04 7.15 6.73 2aayA1 TYR 293 HE2 -0.00 0.02 -0.21 -0.04 6.85 6.61 2aayA1 ILE 294 H 0.12 0.61 0.38 -0.55 8.25 8.80 2aayA1 ILE 294 HA -0.28 0.21 0.81 -0.75 4.18 4.16 2aayA1 ILE 294 HB -0.14 -0.07 0.08 -0.04 1.89 1.72 2aayA1 ILE 294 HG12 -0.37 0.04 0.02 -0.04 1.49 1.13 2aayA1 ILE 294 HG13 -0.05 -0.00 -0.57 -0.04 1.21 0.54 2aayA1 ILE 294 HG23 -0.76 0.02 -0.02 -0.04 0.93 0.14 2aayA1 ILE 294 HD13 -0.05 -0.01 -0.13 -0.04 0.88 0.65 2aayA1 SER 295 H -0.10 0.62 0.37 -0.55 8.46 8.81 2aayA1 SER 295 HA -0.01 0.32 1.19 -0.75 4.49 5.23 2aayA1 SER 295 HB2 -0.03 0.08 -0.09 -0.04 3.95 3.87 2aayA1 SER 295 HB3 0.02 -0.10 -0.09 -0.04 3.93 3.72 2aayA1 CYS 296 H -0.02 0.62 0.37 -0.55 8.50 8.92 2aayA1 CYS 296 HA -0.06 0.34 1.08 -0.75 4.58 5.18 2aayA1 CYS 296 HB2 -0.05 -0.12 -0.05 -0.04 2.97 2.71 2aayA1 CYS 296 HB3 -0.00 -0.04 0.17 -0.04 2.97 3.06 2aayA1 THR 297 H -0.03 0.74 0.30 -0.55 8.28 8.75 2aayA1 THR 297 HA -0.02 0.30 1.14 -0.75 4.39 5.06 2aayA1 THR 297 HB -0.01 -0.06 0.04 -0.04 4.32 4.25 2aayA1 THR 297 HG23 -0.01 0.08 -0.09 -0.04 1.22 1.16 2aayA1 ARG 298 H -0.01 0.44 0.15 -0.55 8.46 8.48 2aayA1 ARG 298 HA -0.02 0.02 0.37 -0.75 4.34 3.96 2aayA1 ARG 298 HB2 -0.02 0.03 0.06 -0.04 1.90 1.92 2aayA1 ARG 298 HB3 -0.01 -0.13 -0.15 -0.04 1.80 1.46 2aayA1 ARG 298 HG2 -0.01 0.06 -0.06 -0.04 1.67 1.61 2aayA1 ARG 298 HG3 -0.01 0.01 -0.38 -0.04 1.67 1.26 2aayA1 ARG 298 HD2 -0.01 -0.09 -0.14 -0.04 3.22 2.93 2aayA1 ARG 298 HD3 -0.03 -0.01 -0.38 -0.04 3.22 2.76 2aayA1 GLY 299 H -0.01 0.19 0.06 -0.55 8.43 8.12 2aayA1 GLY 299 HA2 -0.00 0.04 0.76 -0.51 4.01 4.31 2aayA1 GLY 299 HA3 -0.00 0.16 0.54 -0.51 4.01 4.20 2aayA1 GLU 300 H -0.00 0.56 0.21 -0.55 8.60 8.82 2aayA1 GLU 300 HA 0.01 0.22 0.76 -0.75 4.29 4.52 2aayA1 GLU 300 HB2 0.01 0.00 0.16 -0.04 2.09 2.22 2aayA1 GLU 300 HB3 0.01 0.00 0.02 -0.04 1.99 1.97 2aayA1 GLU 300 HG2 0.00 0.01 0.09 -0.04 2.34 2.40 2aayA1 GLU 300 HG3 0.00 0.00 -0.04 -0.04 2.34 2.26 2aayA1 LEU 301 H 0.02 0.17 0.14 -0.55 8.37 8.15 2aayA1 LEU 301 HA 0.01 0.27 0.93 -0.75 4.35 4.80 2aayA1 LEU 301 HB2 0.03 0.08 -0.24 -0.04 1.64 1.47 2aayA1 LEU 301 HB3 0.06 0.09 0.09 -0.04 1.64 1.84 2aayA1 LEU 301 HG 0.04 -0.07 -0.20 -0.04 1.64 1.37 2aayA1 LEU 301 HD13 -0.00 0.01 -0.10 -0.04 0.93 0.79 2aayA1 LEU 301 HD23 0.09 0.01 -0.27 -0.04 0.89 0.68 2aayA1 ASN 302 H 0.01 0.78 0.36 -0.55 8.53 9.13 2aayA1 ASN 302 HA 0.02 0.03 1.08 -0.75 4.76 5.13 2aayA1 ASN 302 HB2 0.00 0.06 0.14 -0.04 2.88 3.04 2aayA1 ASN 302 HB3 0.01 0.02 0.12 -0.04 2.79 2.89 2aayA1 ASN 302 HD21 0.01 -0.08 -0.04 -0.04 7.03 6.87 2aayA1 ASN 302 HD22 0.00 0.13 -0.07 -0.04 7.74 7.76 2aayA1 ALA 303 H 0.01 0.64 0.17 -0.55 8.40 8.67 2aayA1 ALA 303 HA 0.01 -0.01 0.26 -0.75 4.34 3.85 2aayA1 ALA 303 HB3 0.01 0.05 -0.50 -0.04 1.41 0.93 2aayA1 ILE 304 H 0.01 0.13 0.19 -0.55 8.25 8.03 2aayA1 ILE 304 HA -0.00 0.23 0.82 -0.75 4.18 4.47 2aayA1 ILE 304 HB -0.00 -0.10 -0.04 -0.04 1.89 1.71 2aayA1 ILE 304 HG12 0.00 0.09 -0.03 -0.04 1.49 1.51 2aayA1 ILE 304 HG13 0.01 -0.08 -0.12 -0.04 1.21 0.97 2aayA1 ILE 304 HG23 -0.01 0.07 -0.25 -0.04 0.93 0.70 2aayA1 ILE 304 HD13 -0.00 -0.02 -0.12 -0.04 0.88 0.70 2aayA1 ASP 305 H -0.01 0.27 0.08 -0.55 8.40 8.20 2aayA1 ASP 305 HA -0.01 0.26 0.96 -0.75 4.63 5.08 2aayA1 ASP 305 HB2 -0.02 0.09 -0.01 -0.04 2.71 2.73 2aayA1 ASP 305 HB3 -0.02 0.00 0.17 -0.04 2.70 2.82 2aayA1 MET 306 H -0.01 0.55 0.27 -0.55 8.47 8.74 2aayA1 MET 306 HA -0.01 0.11 0.60 -0.75 4.52 4.46 2aayA1 MET 306 HB2 0.03 0.00 0.13 -0.04 2.15 2.26 2aayA1 MET 306 HB3 0.01 0.00 -0.11 -0.04 2.03 1.88 2aayA1 MET 306 HG2 0.02 -0.02 -0.16 -0.04 2.63 2.43 2aayA1 MET 306 HG3 0.05 0.00 -0.25 -0.04 2.56 2.32 2aayA1 MET 306 HE3 0.11 -0.01 -0.04 -0.04 2.10 2.11 2aayA1 ASP 307 H 0.01 0.19 0.17 -0.55 8.40 8.22 2aayA1 ASP 307 HA 0.00 0.06 0.51 -0.75 4.63 4.45 2aayA1 ASP 307 HB2 0.00 0.00 0.18 -0.04 2.71 2.85 2aayA1 ASP 307 HB3 0.04 0.00 0.01 -0.04 2.70 2.71 2aayA1 MET 308 H 0.00 0.71 0.28 -0.55 8.47 8.91 2aayA1 MET 308 HA 0.12 0.21 0.87 -0.75 4.52 4.96 2aayA1 MET 308 HB2 -0.07 0.06 -0.04 -0.04 2.15 2.05 2aayA1 MET 308 HB3 0.02 -0.08 0.04 -0.04 2.03 1.98 2aayA1 MET 308 HG2 0.01 0.12 -0.23 -0.04 2.63 2.49 2aayA1 MET 308 HG3 0.01 0.02 -0.06 -0.04 2.56 2.49 2aayA1 MET 308 HE3 0.08 0.00 -0.04 -0.04 2.10 2.10 2aayA1 ASN 309 H 0.10 0.17 0.02 -0.55 8.53 8.27 2aayA1 ASN 309 HA 0.06 0.08 0.45 -0.75 4.76 4.61 2aayA1 ASN 309 HB2 0.07 -0.10 0.23 -0.04 2.88 3.04 2aayA1 ASN 309 HB3 0.05 0.27 0.31 -0.04 2.79 3.37 2aayA1 ASN 309 HD21 0.04 0.08 -0.03 -0.04 7.03 7.08 2aayA1 ASN 309 HD22 0.06 -0.15 0.01 -0.04 7.74 7.61 2aayA1 HIS 310 H 0.45 0.15 -0.43 -0.55 8.41 8.03 2aayA1 HIS 310 HA 0.03 0.04 0.67 -0.75 4.63 4.62 2aayA1 HIS 310 HB2 0.00 0.01 0.08 -0.04 3.26 3.31 2aayA1 HIS 310 HB3 0.00 0.02 0.04 -0.04 3.20 3.22 2aayA1 HIS 310 HD2 0.02 -0.00 -0.11 -0.04 6.97 6.84 2aayA1 HIS 310 HE1 0.02 0.26 0.07 -0.04 7.75 8.05 2aayA1 ILE 311 H -0.20 0.44 -0.37 -0.55 8.25 7.57 2aayA1 ILE 311 HA -0.01 0.04 0.62 -0.75 4.18 4.07 2aayA1 ILE 311 HB -0.02 -0.17 0.07 -0.04 1.89 1.73 2aayA1 ILE 311 HG12 -1.01 -0.01 -0.13 -0.04 1.49 0.29 2aayA1 ILE 311 HG13 -0.15 0.06 0.01 -0.04 1.21 1.09 2aayA1 ILE 311 HG23 -0.14 -0.02 -0.38 -0.04 0.93 0.35 2aayA1 ILE 311 HD13 0.02 0.02 -0.16 -0.04 0.88 0.73 2aayA1 PRO 312 HA 0.33 0.18 0.35 -0.51 4.44 4.78 2aayA1 PRO 312 HB2 0.29 0.02 -0.06 -0.04 2.28 2.48 2aayA1 PRO 312 HB3 0.20 0.07 0.08 -0.04 2.02 2.33 2aayA1 PRO 312 HG2 0.18 -0.11 0.04 -0.04 2.03 2.09 2aayA1 PRO 312 HG3 0.16 0.09 0.04 -0.04 2.03 2.27 2aayA1 PRO 312 HD2 0.20 0.07 -0.14 -0.04 3.68 3.77 2aayA1 PRO 312 HD3 0.13 0.38 -0.19 -0.04 3.65 3.93 2aayA1 ASP 313 H 0.12 0.06 -0.21 -0.55 8.40 7.82 2aayA1 ASP 313 HA -0.08 0.16 0.51 -0.75 4.63 4.47 2aayA1 ASP 313 HB2 0.05 -0.10 0.10 -0.04 2.71 2.72 2aayA1 ASP 313 HB3 -0.04 0.03 -0.02 -0.04 2.70 2.63 2aayA1 ALA 314 H -0.02 0.03 -0.04 -0.55 8.40 7.83 2aayA1 ALA 314 HA -0.35 0.11 0.46 -0.75 4.34 3.81 2aayA1 ALA 314 HB3 -0.28 0.01 0.10 -0.04 1.41 1.20 2aayA1 ALA 315 H 0.12 0.34 -0.50 -0.55 8.40 7.82 2aayA1 ALA 315 HA 0.23 0.05 0.30 -0.75 4.34 4.17 2aayA1 ALA 315 HB3 0.29 0.06 -0.00 -0.04 1.41 1.71 2aayA1 MET 316 H 0.06 0.37 -0.41 -0.55 8.47 7.93 2aayA1 MET 316 HA 0.15 0.05 0.35 -0.75 4.52 4.32 2aayA1 MET 316 HB2 -0.20 0.05 0.03 -0.04 2.15 1.98 2aayA1 MET 316 HB3 -0.30 0.00 -0.02 -0.04 2.03 1.67 2aayA1 MET 316 HG2 -1.65 -0.02 0.01 -0.04 2.63 0.93 2aayA1 MET 316 HG3 -0.53 0.15 0.14 -0.04 2.56 2.28 2aayA1 MET 316 HE3 -0.41 0.02 -0.16 -0.04 2.10 1.51 2aayA1 THR 317 H -0.06 0.36 -0.35 -0.55 8.28 7.69 2aayA1 THR 317 HA -0.00 0.05 0.39 -0.75 4.39 4.07 2aayA1 THR 317 HB -0.17 0.12 0.01 -0.04 4.32 4.24 2aayA1 THR 317 HG23 -0.07 0.02 -0.21 -0.04 1.22 0.92 2aayA1 ILE 318 H 0.23 0.26 -0.30 -0.55 8.25 7.89 2aayA1 ILE 318 HA 0.13 0.10 0.44 -0.75 4.18 4.10 2aayA1 ILE 318 HB 0.15 0.11 0.04 -0.04 1.89 2.14 2aayA1 ILE 318 HG12 0.37 -0.04 -0.01 -0.04 1.49 1.78 2aayA1 ILE 318 HG13 0.06 -0.05 -0.05 -0.04 1.21 1.14 2aayA1 ILE 318 HG23 0.04 0.01 -0.14 -0.04 0.93 0.80 2aayA1 ILE 318 HD13 -0.21 0.02 -0.14 -0.04 0.88 0.51 2aayA1 ALA 319 H 0.15 0.26 -0.34 -0.55 8.40 7.92 2aayA1 ALA 319 HA 0.09 0.05 0.28 -0.75 4.34 4.01 2aayA1 ALA 319 HB3 0.19 0.02 0.02 -0.04 1.41 1.59 2aayA1 THR 320 H -0.04 0.22 -0.26 -0.55 8.28 7.65 2aayA1 THR 320 HA -0.15 0.17 0.69 -0.75 4.39 4.34 2aayA1 THR 320 HB -0.19 0.05 -0.07 -0.04 4.32 4.07 2aayA1 THR 320 HG23 -0.90 -0.03 -0.25 -0.04 1.22 -0.01 2aayA1 ALA 321 H 0.07 0.39 -0.13 -0.55 8.40 8.18 2aayA1 ALA 321 HA 0.27 0.11 0.35 -0.75 4.34 4.31 2aayA1 ALA 321 HB3 0.10 -0.01 0.02 -0.04 1.41 1.48 2aayA1 ALA 322 H 0.06 0.41 -0.51 -0.55 8.40 7.80 2aayA1 ALA 322 HA 0.05 -0.00 0.28 -0.75 4.34 3.91 2aayA1 ALA 322 HB3 0.03 0.04 0.01 -0.04 1.41 1.45 2aayA1 LEU 323 H -0.04 0.39 -0.63 -0.55 8.37 7.55 2aayA1 LEU 323 HA -0.14 -0.01 0.36 -0.75 4.35 3.80 2aayA1 LEU 323 HB2 -0.56 0.15 0.02 -0.04 1.64 1.21 2aayA1 LEU 323 HB3 -0.47 -0.02 0.04 -0.04 1.64 1.15 2aayA1 LEU 323 HG -0.12 -0.00 0.07 -0.04 1.64 1.55 2aayA1 LEU 323 HD13 -0.14 -0.02 -0.00 -0.04 0.93 0.73 2aayA1 LEU 323 HD23 -0.08 -0.02 -0.04 -0.04 0.89 0.70 2aayA1 PHE 324 H 0.11 0.44 -0.43 -0.55 8.34 7.91 2aayA1 PHE 324 HA 0.01 0.16 0.75 -0.75 4.62 4.79 2aayA1 PHE 324 HB2 0.01 0.05 0.04 -0.04 3.15 3.21 2aayA1 PHE 324 HB3 0.01 0.01 0.14 -0.04 3.06 3.18 2aayA1 PHE 324 HD2 0.01 0.00 0.02 -0.04 7.28 7.27 2aayA1 PHE 324 HE2 0.00 -0.09 -0.20 -0.04 7.38 7.06 2aayA1 PHE 324 HZ 0.02 0.02 -0.14 -0.04 7.32 7.18 2aayA1 ALA 325 H 0.06 0.29 -0.30 -0.55 8.40 7.89 2aayA1 ALA 325 HA 0.07 0.27 0.63 -0.75 4.34 4.55 2aayA1 ALA 325 HB3 0.04 -0.05 -0.28 -0.04 1.41 1.08 2aayA1 LYS 326 H 0.03 0.51 0.43 -0.55 8.42 8.84 2aayA1 LYS 326 HA 0.02 0.13 0.77 -0.75 4.32 4.48 2aayA1 LYS 326 HB2 0.02 -0.08 0.33 -0.04 1.87 2.09 2aayA1 LYS 326 HB3 0.01 -0.07 0.11 -0.04 1.79 1.79 2aayA1 LYS 326 HG2 0.02 0.05 0.07 -0.04 1.46 1.56 2aayA1 LYS 326 HG3 0.03 0.21 0.20 -0.04 1.46 1.86 2aayA1 LYS 326 HD2 0.02 -0.04 0.07 -0.04 1.69 1.69 2aayA1 LYS 326 HD3 0.01 -0.07 0.06 -0.04 1.68 1.64 2aayA1 LYS 326 HE2 0.02 0.04 0.05 -0.04 2.99 3.06 2aayA1 LYS 326 HE3 0.02 0.03 0.07 -0.04 2.99 3.07 2aayA1 GLY 327 H 0.01 0.22 0.20 -0.55 8.43 8.31 2aayA1 GLY 327 HA2 0.01 -0.03 0.36 -0.51 4.01 3.83 2aayA1 GLY 327 HA3 0.01 0.13 0.80 -0.51 4.01 4.44 2aayA1 THR 328 H 0.00 0.07 0.15 -0.55 8.28 7.95 2aayA1 THR 328 HA 0.01 0.40 0.89 -0.75 4.39 4.93 2aayA1 THR 328 HB 0.01 -0.08 0.10 -0.04 4.32 4.30 2aayA1 THR 328 HG23 0.02 -0.01 -0.33 -0.04 1.22 0.85 2aayA1 THR 329 H 0.01 0.61 0.37 -0.55 8.28 8.72 2aayA1 THR 329 HA 0.01 0.27 0.94 -0.75 4.39 4.85 2aayA1 THR 329 HB 0.02 0.04 0.18 -0.04 4.32 4.51 2aayA1 THR 329 HG23 0.03 -0.01 -0.18 -0.04 1.22 1.01 2aayA1 THR 330 H 0.00 0.63 0.46 -0.55 8.28 8.83 2aayA1 THR 330 HA 0.03 0.33 1.16 -0.75 4.39 5.15 2aayA1 THR 330 HB -0.03 -0.08 0.14 -0.04 4.32 4.31 2aayA1 THR 330 HG23 -0.04 -0.03 -0.21 -0.04 1.22 0.90 2aayA1 LEU 331 H 0.01 0.64 0.31 -0.55 8.37 8.78 2aayA1 LEU 331 HA -0.03 0.24 0.93 -0.75 4.35 4.74 2aayA1 LEU 331 HB2 -0.17 -0.09 0.14 -0.04 1.64 1.48 2aayA1 LEU 331 HB3 -0.12 -0.04 0.01 -0.04 1.64 1.44 2aayA1 LEU 331 HG 0.02 0.07 -0.19 -0.04 1.64 1.51 2aayA1 LEU 331 HD13 0.13 -0.01 -0.14 -0.04 0.93 0.87 2aayA1 LEU 331 HD23 0.03 0.04 -0.22 -0.04 0.89 0.70 2aayA1 ARG 332 H -0.04 0.68 0.29 -0.55 8.46 8.84 2aayA1 ARG 332 HA -0.00 0.18 1.11 -0.75 4.34 4.88 2aayA1 ARG 332 HB2 -0.03 -0.02 -0.15 -0.04 1.90 1.66 2aayA1 ARG 332 HB3 -0.03 -0.06 0.05 -0.04 1.80 1.72 2aayA1 ARG 332 HG2 -0.12 0.00 -0.22 -0.04 1.67 1.29 2aayA1 ARG 332 HG3 -0.06 0.05 -0.44 -0.04 1.67 1.18 2aayA1 ARG 332 HD2 -0.06 -0.02 -0.21 -0.04 3.22 2.89 2aayA1 ARG 332 HD3 -0.11 -0.02 -0.11 -0.04 3.22 2.94 2aayA1 ASN 333 H 0.01 0.25 0.23 -0.55 8.53 8.46 2aayA1 ASN 333 HA 0.01 0.04 0.43 -0.75 4.76 4.49 2aayA1 ASN 333 HB2 -0.00 0.04 -0.09 -0.04 2.88 2.79 2aayA1 ASN 333 HB3 0.00 -0.08 0.25 -0.04 2.79 2.92 2aayA1 ASN 333 HD21 0.02 0.07 0.07 -0.04 7.03 7.15 2aayA1 ASN 333 HD22 0.02 -0.03 0.07 -0.04 7.74 7.76 2aayA1 ILE 334 H -0.15 0.65 -0.02 -0.55 8.25 8.19 2aayA1 ILE 334 HA -0.17 0.17 0.87 -0.75 4.18 4.29 2aayA1 ILE 334 HB -1.55 -0.07 0.05 -0.04 1.89 0.28 2aayA1 ILE 334 HG12 -0.41 -0.00 -0.39 -0.04 1.49 0.65 2aayA1 ILE 334 HG13 -0.58 -0.01 -0.42 -0.04 1.21 0.15 2aayA1 ILE 334 HG23 -0.39 0.04 -0.33 -0.04 0.93 0.21 2aayA1 ILE 334 HD13 -1.48 0.01 -0.19 -0.04 0.88 -0.83 2aayA1 TYR 335 H 0.06 0.16 -0.05 -0.55 8.29 7.90 2aayA1 TYR 335 HA -0.16 0.20 0.53 -0.75 4.56 4.37 2aayA1 TYR 335 HB2 -0.09 0.02 0.13 -0.04 3.06 3.08 2aayA1 TYR 335 HB3 -0.03 -0.01 0.11 -0.04 2.98 3.02 2aayA1 TYR 335 HD2 -0.25 0.06 -0.04 -0.04 7.15 6.88 2aayA1 TYR 335 HE2 0.06 0.03 -0.03 -0.04 6.85 6.87 2aayA1 ASN 336 H 0.06 0.11 -0.21 -0.55 8.53 7.95 2aayA1 ASN 336 HA -0.18 0.11 0.36 -0.75 4.76 4.30 2aayA1 ASN 336 HB2 0.03 0.01 0.13 -0.04 2.88 3.01 2aayA1 ASN 336 HB3 0.09 0.12 0.17 -0.04 2.79 3.13 2aayA1 ASN 336 HD21 0.09 -0.02 0.05 -0.04 7.03 7.10 2aayA1 ASN 336 HD22 0.06 0.18 0.05 -0.04 7.74 8.00 2aayA1 TRP 337 H 0.13 0.47 -0.55 -0.55 7.97 7.48 2aayA1 TRP 337 HA -0.09 0.00 0.45 -0.75 4.62 4.23 2aayA1 TRP 337 HB2 -0.11 0.31 0.06 -0.04 3.23 3.44 2aayA1 TRP 337 HB3 -0.09 -0.24 -0.08 -0.04 3.23 2.78 2aayA1 TRP 337 HD1 -0.04 -0.13 -0.08 -0.04 7.22 6.93 2aayA1 TRP 337 HE1 -0.02 0.24 0.11 -0.04 10.20 10.49 2aayA1 TRP 337 HE3 -0.06 -0.09 -0.49 -0.04 7.59 6.91 2aayA1 TRP 337 HZ2 -0.01 -0.06 -0.37 -0.04 7.44 6.96 2aayA1 TRP 337 HZ3 -0.03 0.07 -0.12 -0.04 7.13 7.01 2aayA1 TRP 337 HH2 -0.01 0.07 -0.12 -0.04 7.19 7.10 2aayA1 ARG 338 H -0.20 0.71 -0.15 -0.55 8.46 8.27 2aayA1 ARG 338 HA -0.03 -0.20 0.61 -0.75 4.34 3.97 2aayA1 ARG 338 HB2 -0.55 0.10 0.14 -0.04 1.90 1.55 2aayA1 ARG 338 HB3 -0.13 0.01 0.15 -0.04 1.80 1.80 2aayA1 ARG 338 HG2 -0.06 -0.26 0.07 -0.04 1.67 1.37 2aayA1 ARG 338 HG3 -0.33 0.19 0.22 -0.04 1.67 1.70 2aayA1 ARG 338 HD2 -0.11 0.01 0.10 -0.04 3.22 3.19 2aayA1 ARG 338 HD3 -0.01 -0.04 0.08 -0.04 3.22 3.21 2aayA1 VAL 339 H -0.09 0.33 -0.29 -0.55 8.24 7.64 2aayA1 VAL 339 HA -0.00 0.32 0.92 -0.75 4.13 4.61 2aayA1 VAL 339 HB 0.05 0.04 0.22 -0.04 2.12 2.38 2aayA1 VAL 339 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.84 2aayA1 VAL 339 HG23 -0.01 -0.03 0.00 -0.04 0.95 0.87 2aayA1 LYS 340 H -0.03 0.24 -0.24 -0.55 8.42 7.83 2aayA1 LYS 340 HA -0.02 0.15 0.75 -0.75 4.32 4.44 2aayA1 LYS 340 HB2 -0.08 0.12 0.21 -0.04 1.87 2.08 2aayA1 LYS 340 HB3 -0.06 -0.26 0.25 -0.04 1.79 1.69 2aayA1 LYS 340 HG2 -0.04 -0.03 -0.02 -0.04 1.46 1.33 2aayA1 LYS 340 HG3 -0.02 0.15 -0.12 -0.04 1.46 1.44 2aayA1 LYS 340 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 2aayA1 LYS 340 HD3 -0.05 -0.11 -0.02 -0.04 1.68 1.46 2aayA1 LYS 340 HE2 0.05 0.13 -0.19 -0.04 2.99 2.94 2aayA1 LYS 340 HE3 0.09 -0.09 -0.13 -0.04 2.99 2.81 2aayA1 GLU 341 H -0.03 -0.01 0.16 -0.55 8.60 8.18 2aayA1 GLU 341 HA 0.01 0.08 0.35 -0.75 4.29 3.97 2aayA1 GLU 341 HB2 0.02 -0.12 0.14 -0.04 2.09 2.09 2aayA1 GLU 341 HB3 0.06 0.16 0.05 -0.04 1.99 2.22 2aayA1 GLU 341 HG2 0.14 -0.10 0.16 -0.04 2.34 2.50 2aayA1 GLU 341 HG3 0.03 0.12 0.16 -0.04 2.34 2.60 2aayA1 THR 342 H -0.05 0.12 -0.27 -0.55 8.28 7.53 2aayA1 THR 342 HA 0.02 0.20 0.37 -0.75 4.39 4.23 2aayA1 THR 342 HB 0.07 0.27 -0.10 -0.04 4.32 4.52 2aayA1 THR 342 HG23 -0.17 -0.05 -0.43 -0.04 1.22 0.53 2aayA1 ASP 343 H 0.02 0.18 0.07 -0.55 8.40 8.13 2aayA1 ASP 343 HA -0.01 0.25 0.80 -0.75 4.63 4.92 2aayA1 ASP 343 HB2 0.00 0.21 0.21 -0.04 2.71 3.09 2aayA1 ASP 343 HB3 0.07 -0.05 0.25 -0.04 2.70 2.93 2aayA1 ARG 344 H -0.02 0.80 0.10 -0.55 8.46 8.78 2aayA1 ARG 344 HA -0.19 0.05 0.37 -0.75 4.34 3.81 2aayA1 ARG 344 HB2 -0.28 0.02 0.09 -0.04 1.90 1.69 2aayA1 ARG 344 HB3 -0.73 0.00 0.01 -0.04 1.80 1.05 2aayA1 ARG 344 HG2 -0.34 -0.03 -0.07 -0.04 1.67 1.19 2aayA1 ARG 344 HG3 -0.20 0.13 -0.10 -0.04 1.67 1.46 2aayA1 ARG 344 HD2 -0.30 0.06 0.11 -0.04 3.22 3.04 2aayA1 ARG 344 HD3 -0.78 0.03 0.03 -0.04 3.22 2.46 2aayA1 LEU 345 H 0.19 0.11 -0.32 -0.55 8.37 7.81 2aayA1 LEU 345 HA 0.39 0.12 0.45 -0.75 4.35 4.56 2aayA1 LEU 345 HB2 0.08 -0.04 0.02 -0.04 1.64 1.66 2aayA1 LEU 345 HB3 0.05 0.14 -0.10 -0.04 1.64 1.69 2aayA1 LEU 345 HG 0.23 -0.11 -0.13 -0.04 1.64 1.59 2aayA1 LEU 345 HD13 -0.15 0.03 -0.22 -0.04 0.93 0.55 2aayA1 LEU 345 HD23 -0.13 0.03 -0.22 -0.04 0.89 0.52 2aayA1 PHE 346 H 0.18 0.06 -0.23 -0.55 8.34 7.79 2aayA1 PHE 346 HA -0.01 0.12 0.39 -0.75 4.62 4.38 2aayA1 PHE 346 HB2 -0.01 0.02 0.08 -0.04 3.15 3.20 2aayA1 PHE 346 HB3 -0.05 0.04 0.12 -0.04 3.06 3.13 2aayA1 PHE 346 HD2 -0.00 -0.00 -0.05 -0.04 7.28 7.18 2aayA1 PHE 346 HE2 0.11 0.01 -0.03 -0.04 7.38 7.43 2aayA1 PHE 346 HZ 0.06 0.03 -0.02 -0.04 7.32 7.34 2aayA1 ALA 347 H -0.11 0.50 -0.13 -0.55 8.40 8.12 2aayA1 ALA 347 HA -0.69 0.06 0.33 -0.75 4.34 3.29 2aayA1 ALA 347 HB3 -0.93 -0.01 -0.03 -0.04 1.41 0.40 2aayA1 MET 348 H -0.11 0.56 -0.21 -0.55 8.47 8.17 2aayA1 MET 348 HA 0.09 0.02 0.34 -0.75 4.52 4.21 2aayA1 MET 348 HB2 -0.03 -0.07 0.09 -0.04 2.15 2.10 2aayA1 MET 348 HB3 0.21 0.06 0.11 -0.04 2.03 2.37 2aayA1 MET 348 HG2 0.29 -0.05 -0.08 -0.04 2.63 2.75 2aayA1 MET 348 HG3 0.17 0.05 -0.26 -0.04 2.56 2.48 2aayA1 MET 348 HE3 -0.10 -0.03 -0.04 -0.04 2.10 1.89 2aayA1 ALA 349 H -0.03 0.47 -0.26 -0.55 8.40 8.04 2aayA1 ALA 349 HA 0.01 0.04 0.28 -0.75 4.34 3.92 2aayA1 ALA 349 HB3 -0.05 0.01 0.03 -0.04 1.41 1.36 2aayA1 THR 350 H -0.32 0.51 -0.19 -0.55 8.28 7.72 2aayA1 THR 350 HA -0.17 0.04 0.38 -0.75 4.39 3.89 2aayA1 THR 350 HB -0.33 0.03 0.16 -0.04 4.32 4.14 2aayA1 THR 350 HG23 -0.11 -0.02 -0.07 -0.04 1.22 0.98 2aayA1 GLU 351 H -0.16 0.58 -0.07 -0.55 8.60 8.41 2aayA1 GLU 351 HA -0.18 0.05 0.46 -0.75 4.29 3.87 2aayA1 GLU 351 HB2 -0.64 0.04 0.07 -0.04 2.09 1.52 2aayA1 GLU 351 HB3 -0.94 -0.03 0.06 -0.04 1.99 1.03 2aayA1 GLU 351 HG2 -0.11 0.18 0.10 -0.04 2.34 2.47 2aayA1 GLU 351 HG3 -0.26 0.11 0.05 -0.04 2.34 2.21 2aayA1 LEU 352 H 0.11 0.60 -0.15 -0.55 8.37 8.39 2aayA1 LEU 352 HA 0.29 0.03 0.36 -0.75 4.35 4.28 2aayA1 LEU 352 HB2 0.08 0.09 0.03 -0.04 1.64 1.80 2aayA1 LEU 352 HB3 0.06 -0.02 -0.13 -0.04 1.64 1.51 2aayA1 LEU 352 HG 0.29 0.01 -0.02 -0.04 1.64 1.88 2aayA1 LEU 352 HD13 0.08 -0.04 -0.20 -0.04 0.93 0.72 2aayA1 LEU 352 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 2aayA1 ARG 353 H -0.00 0.43 -0.28 -0.55 8.46 8.05 2aayA1 ARG 353 HA 0.00 0.28 0.51 -0.75 4.34 4.38 2aayA1 ARG 353 HB2 -0.03 0.08 0.12 -0.04 1.90 2.04 2aayA1 ARG 353 HB3 -0.01 -0.05 0.08 -0.04 1.80 1.77 2aayA1 ARG 353 HG2 -0.00 0.03 0.07 -0.04 1.67 1.74 2aayA1 ARG 353 HG3 -0.01 0.20 0.08 -0.04 1.67 1.90 2aayA1 ARG 353 HD2 -0.03 -0.03 0.00 -0.04 3.22 3.12 2aayA1 ARG 353 HD3 -0.01 -0.04 0.05 -0.04 3.22 3.19 2aayA1 LYS 354 H -0.03 0.27 -0.37 -0.55 8.42 7.72 2aayA1 LYS 354 HA -0.03 0.03 0.40 -0.75 4.32 3.97 2aayA1 LYS 354 HB2 -0.09 0.00 0.14 -0.04 1.87 1.87 2aayA1 LYS 354 HB3 -0.08 0.00 0.03 -0.04 1.79 1.69 2aayA1 LYS 354 HG2 -0.05 0.00 0.06 -0.04 1.46 1.43 2aayA1 LYS 354 HG3 -0.08 0.00 0.11 -0.04 1.46 1.45 2aayA1 LYS 354 HD2 -0.15 -0.05 0.05 -0.04 1.69 1.50 2aayA1 LYS 354 HD3 -0.10 0.00 0.05 -0.04 1.68 1.59 2aayA1 LYS 354 HE2 -0.06 -0.01 0.03 -0.04 2.99 2.90 2aayA1 LYS 354 HE3 -0.08 -0.01 -0.04 -0.04 2.99 2.82 2aayA1 VAL 355 H 0.02 0.29 -0.30 -0.55 8.24 7.70 2aayA1 VAL 355 HA -0.02 0.25 0.76 -0.75 4.13 4.37 2aayA1 VAL 355 HB 0.00 -0.02 0.23 -0.04 2.12 2.29 2aayA1 VAL 355 HG13 0.03 0.00 -0.04 -0.04 0.97 0.92 2aayA1 VAL 355 HG23 0.07 -0.00 0.03 -0.04 0.95 1.00 2aayA1 GLY 356 H -0.00 0.38 -0.43 -0.55 8.43 7.83 2aayA1 GLY 356 HA2 -0.00 -0.02 0.29 -0.51 4.01 3.77 2aayA1 GLY 356 HA3 -0.01 0.17 0.87 -0.51 4.01 4.54 2aayA1 ALA 357 H -0.00 0.27 0.00 -0.55 8.40 8.13 2aayA1 ALA 357 HA -0.01 0.19 0.52 -0.75 4.34 4.29 2aayA1 ALA 357 HB3 -0.00 -0.02 -0.16 -0.04 1.41 1.19 2aayA1 GLU 358 H 0.00 0.63 0.29 -0.55 8.60 8.98 2aayA1 GLU 358 HA 0.01 0.09 0.74 -0.75 4.29 4.37 2aayA1 GLU 358 HB2 0.01 0.06 0.08 -0.04 2.09 2.20 2aayA1 GLU 358 HB3 0.01 -0.00 0.20 -0.04 1.99 2.15 2aayA1 GLU 358 HG2 0.02 -0.06 -0.22 -0.04 2.34 2.03 2aayA1 GLU 358 HG3 0.01 -0.00 0.03 -0.04 2.34 2.34 2aayA1 VAL 359 H 0.01 0.22 0.12 -0.55 8.24 8.05 2aayA1 VAL 359 HA 0.03 0.36 1.17 -0.75 4.13 4.93 2aayA1 VAL 359 HB 0.01 0.00 0.01 -0.04 2.12 2.10 2aayA1 VAL 359 HG13 0.02 -0.04 -0.26 -0.04 0.97 0.65 2aayA1 VAL 359 HG23 0.02 0.02 -0.42 -0.04 0.95 0.53 2aayA1 GLU 360 H 0.04 0.62 0.30 -0.55 8.60 9.01 2aayA1 GLU 360 HA 0.02 0.20 0.97 -0.75 4.29 4.72 2aayA1 GLU 360 HB2 0.07 0.06 0.02 -0.04 2.09 2.19 2aayA1 GLU 360 HB3 0.11 -0.09 0.17 -0.04 1.99 2.15 2aayA1 GLU 360 HG2 -0.00 -0.06 -0.53 -0.04 2.34 1.71 2aayA1 GLU 360 HG3 0.05 0.06 -0.06 -0.04 2.34 2.35 2aayA1 GLU 361 H -0.01 0.25 0.04 -0.55 8.60 8.33 2aayA1 GLU 361 HA -0.09 0.10 0.81 -0.75 4.29 4.36 2aayA1 GLU 361 HB2 -0.01 0.02 0.04 -0.04 2.09 2.10 2aayA1 GLU 361 HB3 0.01 -0.01 0.17 -0.04 1.99 2.12 2aayA1 GLU 361 HG2 -0.03 0.17 -0.29 -0.04 2.34 2.15 2aayA1 GLU 361 HG3 0.01 -0.01 -0.16 -0.04 2.34 2.14 2aayA1 GLY 362 H -0.53 0.43 0.18 -0.55 8.43 7.97 2aayA1 GLY 362 HA2 -0.46 0.13 0.53 -0.51 4.01 3.70 2aayA1 GLY 362 HA3 -1.99 -0.09 0.28 -0.51 4.01 1.69 2aayA1 HIS 363 H -0.03 0.14 0.14 -0.55 8.41 8.12 2aayA1 HIS 363 HA -0.01 0.17 0.42 -0.75 4.63 4.45 2aayA1 HIS 363 HB2 0.02 0.07 0.13 -0.04 3.26 3.44 2aayA1 HIS 363 HB3 0.05 -0.06 0.12 -0.04 3.20 3.26 2aayA1 HIS 363 HD2 0.03 -0.04 -0.09 -0.04 6.97 6.83 2aayA1 HIS 363 HE1 0.24 0.02 0.03 -0.04 7.75 8.00 2aayA1 ASP 364 H -0.00 0.03 -0.17 -0.55 8.40 7.71 2aayA1 ASP 364 HA -0.12 0.25 0.65 -0.75 4.63 4.65 2aayA1 ASP 364 HB2 0.05 -0.27 0.21 -0.04 2.71 2.65 2aayA1 ASP 364 HB3 0.05 0.13 -0.08 -0.04 2.70 2.76 2aayA1 TYR 365 H -0.35 0.33 -0.17 -0.55 8.29 7.55 2aayA1 TYR 365 HA -0.22 0.17 0.62 -0.75 4.56 4.37 2aayA1 TYR 365 HB2 -0.09 0.22 0.09 -0.04 3.06 3.25 2aayA1 TYR 365 HB3 -0.07 -0.15 -0.07 -0.04 2.98 2.65 2aayA1 TYR 365 HD2 -0.02 -0.01 -0.29 -0.04 7.15 6.79 2aayA1 TYR 365 HE2 0.01 0.05 -0.08 -0.04 6.85 6.80 2aayA1 ILE 366 H 0.03 0.58 0.32 -0.55 8.25 8.64 2aayA1 ILE 366 HA -0.06 0.23 0.95 -0.75 4.18 4.55 2aayA1 ILE 366 HB -0.06 -0.05 -0.12 -0.04 1.89 1.62 2aayA1 ILE 366 HG12 0.05 0.08 -0.23 -0.04 1.49 1.35 2aayA1 ILE 366 HG13 0.01 0.10 0.05 -0.04 1.21 1.33 2aayA1 ILE 366 HG23 -0.04 -0.00 -0.02 -0.04 0.93 0.83 2aayA1 ILE 366 HD13 0.14 -0.00 -0.14 -0.04 0.88 0.84 2aayA1 ARG 367 H 0.08 0.60 0.33 -0.55 8.46 8.92 2aayA1 ARG 367 HA 0.07 0.30 1.06 -0.75 4.34 5.02 2aayA1 ARG 367 HB2 0.19 -0.09 -0.02 -0.04 1.90 1.94 2aayA1 ARG 367 HB3 0.12 -0.10 0.18 -0.04 1.80 1.96 2aayA1 ARG 367 HG2 0.05 0.06 -0.26 -0.04 1.67 1.47 2aayA1 ARG 367 HG3 0.04 0.07 -0.12 -0.04 1.67 1.62 2aayA1 ARG 367 HD2 0.03 -0.03 -0.09 -0.04 3.22 3.09 2aayA1 ARG 367 HD3 0.09 -0.06 -0.06 -0.04 3.22 3.14 2aayA1 ILE 368 H 0.04 0.85 0.33 -0.55 8.25 8.92 2aayA1 ILE 368 HA 0.03 0.22 1.04 -0.75 4.18 4.71 2aayA1 ILE 368 HB 0.03 -0.03 0.14 -0.04 1.89 1.99 2aayA1 ILE 368 HG12 0.05 0.03 -0.26 -0.04 1.49 1.27 2aayA1 ILE 368 HG13 0.05 -0.21 -0.56 -0.04 1.21 0.45 2aayA1 ILE 368 HG23 0.01 0.05 -0.27 -0.04 0.93 0.68 2aayA1 ILE 368 HD13 0.07 0.03 -0.09 -0.04 0.88 0.85 2aayA1 THR 369 H 0.01 0.75 0.29 -0.55 8.28 8.78 2aayA1 THR 369 HA 0.00 0.18 0.88 -0.75 4.39 4.70 2aayA1 THR 369 HB 0.01 -0.05 0.22 -0.04 4.32 4.46 2aayA1 THR 369 HG23 0.00 0.03 -0.06 -0.04 1.22 1.16 2aayA1 PRO 370 HA -0.05 -0.01 0.44 -0.51 4.44 4.31 2aayA1 PRO 370 HB2 -0.04 0.06 -0.00 -0.04 2.28 2.26 2aayA1 PRO 370 HB3 -0.09 0.17 0.20 -0.04 2.02 2.26 2aayA1 PRO 370 HG2 -0.02 0.29 0.13 -0.04 2.03 2.40 2aayA1 PRO 370 HG3 -0.03 0.11 0.05 -0.04 2.03 2.12 2aayA1 PRO 370 HD2 -0.01 -0.04 0.15 -0.04 3.68 3.74 2aayA1 PRO 370 HD3 -0.00 0.15 0.29 -0.04 3.65 4.05 2aayA1 PRO 371 HA -0.01 0.04 0.60 -0.51 4.44 4.55 2aayA1 PRO 371 HB2 -0.02 -0.02 0.08 -0.04 2.28 2.28 2aayA1 PRO 371 HB3 -0.02 0.31 0.03 -0.04 2.02 2.30 2aayA1 PRO 371 HG2 -0.06 -0.03 -0.39 -0.04 2.03 1.51 2aayA1 PRO 371 HG3 -0.04 0.11 -0.10 -0.04 2.03 1.95 2aayA1 PRO 371 HD2 -0.10 0.16 0.13 -0.04 3.68 3.83 2aayA1 PRO 371 HD3 -0.05 0.02 -0.10 -0.04 3.65 3.48 2aayA1 GLU 372 H -0.01 0.06 0.16 -0.55 8.60 8.27 2aayA1 GLU 372 HA -0.00 0.10 0.45 -0.75 4.29 4.08 2aayA1 GLU 372 HB2 0.00 -0.04 0.14 -0.04 2.09 2.15 2aayA1 GLU 372 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 2aayA1 GLU 372 HG2 0.00 -0.02 0.11 -0.04 2.34 2.39 2aayA1 GLU 372 HG3 0.00 -0.05 0.06 -0.04 2.34 2.32 2aayA1 LYS 373 H -0.01 0.12 -0.05 -0.55 8.42 7.93 2aayA1 LYS 373 HA -0.00 0.21 0.71 -0.75 4.32 4.47 2aayA1 LYS 373 HB2 0.02 0.02 0.10 -0.04 1.87 1.96 2aayA1 LYS 373 HB3 0.01 0.00 -0.12 -0.04 1.79 1.64 2aayA1 LYS 373 HG2 0.01 -0.12 -0.01 -0.04 1.46 1.29 2aayA1 LYS 373 HG3 0.01 0.10 -0.21 -0.04 1.46 1.32 2aayA1 LYS 373 HD2 0.02 0.06 -0.03 -0.04 1.69 1.70 2aayA1 LYS 373 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 2aayA1 LYS 373 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.92 2aayA1 LYS 373 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 2aayA1 LEU 374 H -0.01 0.08 0.14 -0.55 8.37 8.03 2aayA1 LEU 374 HA -0.03 0.29 0.67 -0.75 4.35 4.52 2aayA1 LEU 374 HB2 0.01 -0.12 0.10 -0.04 1.64 1.58 2aayA1 LEU 374 HB3 -0.01 0.08 0.13 -0.04 1.64 1.79 2aayA1 LEU 374 HG -0.15 -0.01 0.01 -0.04 1.64 1.44 2aayA1 LEU 374 HD13 -0.30 -0.01 -0.00 -0.04 0.93 0.57 2aayA1 LEU 374 HD23 -0.15 0.01 0.01 -0.04 0.89 0.72 2aayA1 ASN 375 H 0.01 0.46 0.28 -0.55 8.53 8.73 2aayA1 ASN 375 HA 0.07 0.13 0.91 -0.75 4.76 5.11 2aayA1 ASN 375 HB2 0.07 -0.09 0.14 -0.04 2.88 2.96 2aayA1 ASN 375 HB3 0.04 -0.01 -0.02 -0.04 2.79 2.75 2aayA1 ASN 375 HD21 0.00 0.42 0.10 -0.04 7.03 7.51 2aayA1 ASN 375 HD22 0.05 0.30 -0.21 -0.04 7.74 7.83 2aayA1 PHE 376 H 0.21 0.05 0.14 -0.55 8.34 8.18 2aayA1 PHE 376 HA 0.03 0.24 0.54 -0.75 4.62 4.67 2aayA1 PHE 376 HB2 0.01 0.03 0.10 -0.04 3.15 3.25 2aayA1 PHE 376 HB3 0.01 -0.06 0.10 -0.04 3.06 3.06 2aayA1 PHE 376 HD2 0.01 0.09 -0.27 -0.04 7.28 7.07 2aayA1 PHE 376 HE2 -0.00 -0.06 -0.25 -0.04 7.38 7.03 2aayA1 PHE 376 HZ -0.01 -0.07 -0.16 -0.04 7.32 7.03 2aayA1 ALA 377 H -0.90 0.27 0.28 -0.55 8.40 7.51 2aayA1 ALA 377 HA -0.35 0.10 0.54 -0.75 4.34 3.88 2aayA1 ALA 377 HB3 -0.19 0.08 -0.19 -0.04 1.41 1.07 2aayA1 GLU 378 H -0.22 0.23 0.11 -0.55 8.60 8.17 2aayA1 GLU 378 HA -0.20 0.15 0.81 -0.75 4.29 4.30 2aayA1 GLU 378 HB2 0.04 0.01 0.03 -0.04 2.09 2.13 2aayA1 GLU 378 HB3 -0.05 -0.01 0.15 -0.04 1.99 2.05 2aayA1 GLU 378 HG2 -0.06 -0.04 -0.29 -0.04 2.34 1.91 2aayA1 GLU 378 HG3 -0.02 -0.01 -0.12 -0.04 2.34 2.15 2aayA1 ILE 379 H -0.15 0.83 0.29 -0.55 8.25 8.66 2aayA1 ILE 379 HA -0.23 0.09 0.61 -0.75 4.18 3.90 2aayA1 ILE 379 HB -0.12 -0.06 0.15 -0.04 1.89 1.82 2aayA1 ILE 379 HG12 -0.17 0.09 -0.12 -0.04 1.49 1.25 2aayA1 ILE 379 HG13 -0.03 0.02 -0.06 -0.04 1.21 1.09 2aayA1 ILE 379 HG23 -0.52 -0.00 -0.19 -0.04 0.93 0.18 2aayA1 ILE 379 HD13 -0.36 0.01 -0.13 -0.04 0.88 0.36 2aayA1 ALA 380 H -0.17 0.20 0.20 -0.55 8.40 8.09 2aayA1 ALA 380 HA -0.16 0.04 0.59 -0.75 4.34 4.06 2aayA1 ALA 380 HB3 -0.33 0.01 0.08 -0.04 1.41 1.13 2aayA1 THR 381 H -0.11 0.07 0.12 -0.55 8.28 7.80 2aayA1 THR 381 HA 0.15 0.30 0.88 -0.75 4.39 4.96 2aayA1 THR 381 HB 0.05 -0.14 -0.00 -0.04 4.32 4.18 2aayA1 THR 381 HG23 0.01 0.05 -0.35 -0.04 1.22 0.88 2aayA1 TYR 382 H -0.23 0.10 0.02 -0.55 8.29 7.63 2aayA1 TYR 382 HA -0.00 0.08 0.27 -0.75 4.56 4.16 2aayA1 TYR 382 HB2 -0.02 0.09 -0.37 -0.04 3.06 2.71 2aayA1 TYR 382 HB3 0.01 0.03 0.07 -0.04 2.98 3.04 2aayA1 TYR 382 HD2 -0.00 -0.03 -0.29 -0.04 7.15 6.79 2aayA1 TYR 382 HE2 0.03 0.12 -0.08 -0.04 6.85 6.89 2aayA1 ASN 383 H 0.04 0.03 -0.29 -0.55 8.53 7.76 2aayA1 ASN 383 HA 0.05 -0.02 0.23 -0.75 4.76 4.26 2aayA1 ASN 383 HB2 0.06 0.28 0.03 -0.04 2.88 3.20 2aayA1 ASN 383 HB3 0.04 -0.06 0.23 -0.04 2.79 2.96 2aayA1 ASN 383 HD21 0.01 0.04 -0.06 -0.04 7.03 6.98 2aayA1 ASN 383 HD22 0.03 0.09 -0.14 -0.04 7.74 7.68 2aayA1 ASP 384 H 0.09 0.51 -0.32 -0.55 8.40 8.13 2aayA1 ASP 384 HA 0.14 0.11 0.95 -0.75 4.63 5.08 2aayA1 ASP 384 HB2 0.05 0.23 -0.28 -0.04 2.71 2.67 2aayA1 ASP 384 HB3 0.03 0.16 0.07 -0.04 2.70 2.93 2aayA1 HIS 385 H 0.33 0.25 0.06 -0.55 8.41 8.51 2aayA1 HIS 385 HA -0.06 0.05 0.01 -0.75 4.63 3.88 2aayA1 HIS 385 HB2 -0.07 0.03 0.07 -0.04 3.26 3.25 2aayA1 HIS 385 HB3 -0.02 0.18 0.19 -0.04 3.20 3.51 2aayA1 HIS 385 HD2 -0.04 0.01 0.15 -0.04 6.97 7.04 2aayA1 HIS 385 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.63 2aayA1 ARG 386 H -0.58 0.07 -0.31 -0.55 8.46 7.08 2aayA1 ARG 386 HA -0.39 0.09 0.44 -0.75 4.34 3.72 2aayA1 ARG 386 HB2 -0.38 0.01 -0.01 -0.04 1.90 1.49 2aayA1 ARG 386 HB3 -0.24 0.08 0.00 -0.04 1.80 1.60 2aayA1 ARG 386 HG2 -0.44 0.02 -0.10 -0.04 1.67 1.11 2aayA1 ARG 386 HG3 -1.10 -0.07 -0.01 -0.04 1.67 0.45 2aayA1 ARG 386 HD2 -0.26 0.06 0.01 -0.04 3.22 2.98 2aayA1 ARG 386 HD3 -0.13 0.10 -0.09 -0.04 3.22 3.06 2aayA1 MET 387 H -0.11 0.39 -0.22 -0.55 8.47 7.99 2aayA1 MET 387 HA 0.05 0.08 0.43 -0.75 4.52 4.33 2aayA1 MET 387 HB2 0.03 0.20 0.17 -0.04 2.15 2.51 2aayA1 MET 387 HB3 0.05 0.11 -0.02 -0.04 2.03 2.13 2aayA1 MET 387 HG2 -0.11 -0.15 -0.06 -0.04 2.63 2.26 2aayA1 MET 387 HG3 -0.05 0.03 -0.14 -0.04 2.56 2.36 2aayA1 MET 387 HE3 -0.14 0.05 -0.17 -0.04 2.10 1.80 2aayA1 ALA 388 H -0.04 0.25 -0.20 -0.55 8.40 7.87 2aayA1 ALA 388 HA 0.08 0.11 0.29 -0.75 4.34 4.07 2aayA1 ALA 388 HB3 0.07 0.02 -0.00 -0.04 1.41 1.45 2aayA1 MET 389 H -0.41 0.39 -0.11 -0.55 8.47 7.79 2aayA1 MET 389 HA -0.95 0.09 0.38 -0.75 4.52 3.28 2aayA1 MET 389 HB2 -1.21 -0.05 0.06 -0.04 2.15 0.91 2aayA1 MET 389 HB3 -2.56 0.00 -0.02 -0.04 2.03 -0.60 2aayA1 MET 389 HG2 -2.23 0.01 -0.03 -0.04 2.63 0.34 2aayA1 MET 389 HG3 -0.79 0.12 0.06 -0.04 2.56 1.92 2aayA1 MET 389 HE3 -0.17 -0.04 -0.19 -0.04 2.10 1.65 2aayA1 CYS 390 H -0.23 0.60 -0.19 -0.55 8.50 8.13 2aayA1 CYS 390 HA -0.01 0.01 0.37 -0.75 4.58 4.19 2aayA1 CYS 390 HB2 -0.06 0.08 0.11 -0.04 2.97 3.06 2aayA1 CYS 390 HB3 -0.27 0.02 -0.09 -0.04 2.97 2.59 2aayA1 PHE 391 H 0.15 0.50 -0.26 -0.55 8.34 8.18 2aayA1 PHE 391 HA 0.02 0.13 0.50 -0.75 4.62 4.52 2aayA1 PHE 391 HB2 -0.02 0.11 0.04 -0.04 3.15 3.25 2aayA1 PHE 391 HB3 -0.01 -0.01 0.00 -0.04 3.06 3.01 2aayA1 PHE 391 HD2 -0.04 0.14 0.00 -0.04 7.28 7.34 2aayA1 PHE 391 HE2 -0.06 0.00 -0.18 -0.04 7.38 7.10 2aayA1 PHE 391 HZ -0.04 0.03 -0.11 -0.04 7.32 7.16 2aayA1 SER 392 H 0.05 0.31 -0.47 -0.55 8.46 7.80 2aayA1 SER 392 HA 0.21 0.02 0.37 -0.75 4.49 4.34 2aayA1 SER 392 HB2 0.34 -0.04 0.00 -0.04 3.95 4.21 2aayA1 SER 392 HB3 0.31 -0.01 0.06 -0.04 3.93 4.26 2aayA1 LEU 393 H 0.04 0.34 -0.50 -0.55 8.37 7.71 2aayA1 LEU 393 HA 0.07 0.05 0.23 -0.75 4.35 3.95 2aayA1 LEU 393 HB2 0.07 0.10 -0.08 -0.04 1.64 1.69 2aayA1 LEU 393 HB3 0.08 0.04 -0.05 -0.04 1.64 1.66 2aayA1 LEU 393 HG 0.06 0.08 0.05 -0.04 1.64 1.78 2aayA1 LEU 393 HD13 0.07 -0.04 -0.06 -0.04 0.93 0.86 2aayA1 LEU 393 HD23 0.07 -0.02 -0.10 -0.04 0.89 0.80 2aayA1 VAL 394 H 0.12 0.37 -0.55 -0.55 8.24 7.62 2aayA1 VAL 394 HA 0.28 0.08 0.33 -0.75 4.13 4.07 2aayA1 VAL 394 HB 0.14 0.08 0.03 -0.04 2.12 2.32 2aayA1 VAL 394 HG13 0.08 0.01 -0.14 -0.04 0.97 0.89 2aayA1 VAL 394 HG23 0.10 -0.03 0.02 -0.04 0.95 0.99 2aayA1 ALA 395 H 0.13 0.35 -0.38 -0.55 8.40 7.95 2aayA1 ALA 395 HA 0.12 0.29 0.31 -0.75 4.34 4.30 2aayA1 ALA 395 HB3 0.09 0.02 -0.06 -0.04 1.41 1.42 2aayA1 LEU 396 H 0.11 0.48 -0.71 -0.55 8.37 7.71 2aayA1 LEU 396 HA -0.02 0.14 0.65 -0.75 4.35 4.37 2aayA1 LEU 396 HB2 -0.46 0.11 0.08 -0.04 1.64 1.33 2aayA1 LEU 396 HB3 -0.27 0.01 0.12 -0.04 1.64 1.46 2aayA1 LEU 396 HG -0.02 -0.08 -0.08 -0.04 1.64 1.42 2aayA1 LEU 396 HD13 -0.13 -0.02 0.01 -0.04 0.93 0.75 2aayA1 LEU 396 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 2aayA1 SER 397 H 0.13 0.22 -0.89 -0.55 8.46 7.36 2aayA1 SER 397 HA 0.21 0.19 0.73 -0.75 4.49 4.86 2aayA1 SER 397 HB2 0.20 -0.17 0.20 -0.04 3.95 4.14 2aayA1 SER 397 HB3 0.47 0.10 -0.10 -0.04 3.93 4.36 2aayA1 ASP 398 H 0.10 0.13 0.15 -0.55 8.40 8.23 2aayA1 ASP 398 HA 0.06 0.18 0.63 -0.75 4.63 4.75 2aayA1 ASP 398 HB2 0.06 0.00 0.09 -0.04 2.71 2.82 2aayA1 ASP 398 HB3 0.05 -0.04 0.16 -0.04 2.70 2.82 2aayA1 THR 399 H 0.10 0.10 -0.27 -0.55 8.28 7.67 2aayA1 THR 399 HA 0.09 0.25 1.16 -0.75 4.39 5.14 2aayA1 THR 399 HB 0.09 -0.02 -0.15 -0.04 4.32 4.21 2aayA1 THR 399 HG23 0.09 -0.01 -0.27 -0.04 1.22 0.99 2aayA1 PRO 400 HA 0.12 0.27 0.59 -0.51 4.44 4.90 2aayA1 PRO 400 HB2 0.18 -0.06 -0.02 -0.04 2.28 2.33 2aayA1 PRO 400 HB3 0.09 -0.01 0.10 -0.04 2.02 2.15 2aayA1 PRO 400 HG2 0.23 -0.05 -0.02 -0.04 2.03 2.15 2aayA1 PRO 400 HG3 0.04 -0.01 0.04 -0.04 2.03 2.06 2aayA1 PRO 400 HD2 0.12 0.04 0.24 -0.04 3.68 4.03 2aayA1 PRO 400 HD3 0.07 0.18 0.13 -0.04 3.65 4.00 2aayA1 VAL 401 H 0.12 0.43 0.29 -0.55 8.24 8.53 2aayA1 VAL 401 HA -0.13 0.12 0.71 -0.75 4.13 4.08 2aayA1 VAL 401 HB 0.05 0.14 -0.20 -0.04 2.12 2.07 2aayA1 VAL 401 HG13 0.09 0.01 -0.05 -0.04 0.97 0.98 2aayA1 VAL 401 HG23 -0.03 0.01 -0.03 -0.04 0.95 0.86 2aayA1 THR 402 H -0.28 0.61 0.35 -0.55 8.28 8.41 2aayA1 THR 402 HA 0.04 0.23 1.14 -0.75 4.39 5.05 2aayA1 THR 402 HB 0.05 -0.02 0.15 -0.04 4.32 4.46 2aayA1 THR 402 HG23 0.03 -0.02 -0.25 -0.04 1.22 0.94 2aayA1 ILE 403 H -0.05 0.82 0.35 -0.55 8.25 8.83 2aayA1 ILE 403 HA -0.04 0.15 0.89 -0.75 4.18 4.43 2aayA1 ILE 403 HB -0.09 -0.10 0.12 -0.04 1.89 1.77 2aayA1 ILE 403 HG12 0.01 0.03 -0.21 -0.04 1.49 1.28 2aayA1 ILE 403 HG13 0.12 0.00 -0.10 -0.04 1.21 1.19 2aayA1 ILE 403 HG23 0.09 0.01 -0.16 -0.04 0.93 0.83 2aayA1 ILE 403 HD13 0.11 0.05 -0.27 -0.04 0.88 0.73 2aayA1 LEU 404 H -0.06 0.66 0.22 -0.55 8.37 8.65 2aayA1 LEU 404 HA -0.04 0.16 0.68 -0.75 4.35 4.39 2aayA1 LEU 404 HB2 -0.07 -0.12 0.17 -0.04 1.64 1.59 2aayA1 LEU 404 HB3 -0.05 -0.02 0.07 -0.04 1.64 1.59 2aayA1 LEU 404 HG -0.07 0.06 -0.20 -0.04 1.64 1.40 2aayA1 LEU 404 HD13 -0.08 -0.03 -0.12 -0.04 0.93 0.66 2aayA1 LEU 404 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.72 2aayA1 ASP 405 H -0.02 0.82 0.22 -0.55 8.40 8.87 2aayA1 ASP 405 HA -0.00 -0.00 0.30 -0.75 4.63 4.17 2aayA1 ASP 405 HB2 -0.02 0.07 -0.02 -0.04 2.71 2.71 2aayA1 ASP 405 HB3 -0.00 0.03 -0.11 -0.04 2.70 2.57 2aayA1 PRO 406 HA 0.14 0.09 0.29 -0.51 4.44 4.46 2aayA1 PRO 406 HB2 -0.10 0.01 -0.09 -0.04 2.28 2.06 2aayA1 PRO 406 HB3 -0.24 0.13 -0.03 -0.04 2.02 1.84 2aayA1 PRO 406 HG2 -0.03 -0.03 -0.09 -0.04 2.03 1.84 2aayA1 PRO 406 HG3 -0.12 0.13 -0.25 -0.04 2.03 1.75 2aayA1 PRO 406 HD2 -0.02 0.00 -0.17 -0.04 3.68 3.44 2aayA1 PRO 406 HD3 -0.05 0.36 -0.20 -0.04 3.65 3.72 2aayA1 LYS 407 H 0.04 0.14 -0.39 -0.55 8.42 7.66 2aayA1 LYS 407 HA 0.11 0.14 0.50 -0.75 4.32 4.31 2aayA1 LYS 407 HB2 0.04 0.02 -0.02 -0.04 1.87 1.87 2aayA1 LYS 407 HB3 0.05 -0.00 0.09 -0.04 1.79 1.88 2aayA1 LYS 407 HG2 0.06 0.04 -0.00 -0.04 1.46 1.52 2aayA1 LYS 407 HG3 0.03 -0.01 -0.02 -0.04 1.46 1.43 2aayA1 LYS 407 HD2 0.02 0.00 -0.00 -0.04 1.69 1.67 2aayA1 LYS 407 HD3 0.03 0.00 0.01 -0.04 1.68 1.69 2aayA1 LYS 407 HE2 0.01 0.01 -0.01 -0.04 2.99 2.97 2aayA1 LYS 407 HE3 0.02 0.04 -0.00 -0.04 2.99 3.00 2aayA1 CYS 408 H 0.07 0.64 -0.44 -0.55 8.50 8.22 2aayA1 CYS 408 HA 0.05 0.06 0.35 -0.75 4.58 4.29 2aayA1 CYS 408 HB2 0.06 -0.11 -0.14 -0.04 2.97 2.74 2aayA1 CYS 408 HB3 0.05 0.09 0.03 -0.04 2.97 3.09 2aayA1 THR 409 H 0.10 0.55 -0.40 -0.55 8.28 7.98 2aayA1 THR 409 HA 0.06 -0.08 0.38 -0.75 4.39 4.00 2aayA1 THR 409 HB -0.10 -0.03 0.11 -0.04 4.32 4.26 2aayA1 THR 409 HG23 -0.16 0.07 0.06 -0.04 1.22 1.15 2aayA1 ALA 410 H 0.07 0.62 -0.49 -0.55 8.40 8.05 2aayA1 ALA 410 HA 0.09 -0.02 0.17 -0.75 4.34 3.83 2aayA1 ALA 410 HB3 0.05 0.05 0.10 -0.04 1.41 1.56 2aayA1 LYS 411 H -0.01 0.46 -0.45 -0.55 8.42 7.87 2aayA1 LYS 411 HA -0.07 -0.04 0.47 -0.75 4.32 3.94 2aayA1 LYS 411 HB2 -0.16 0.15 0.17 -0.04 1.87 1.99 2aayA1 LYS 411 HB3 -0.65 -0.06 0.10 -0.04 1.79 1.14 2aayA1 LYS 411 HG2 -0.35 -0.06 -0.06 -0.04 1.46 0.95 2aayA1 LYS 411 HG3 -0.12 -0.05 0.09 -0.04 1.46 1.33 2aayA1 LYS 411 HD2 -0.12 0.12 0.10 -0.04 1.69 1.75 2aayA1 LYS 411 HD3 -0.44 -0.08 0.08 -0.04 1.68 1.19 2aayA1 LYS 411 HE2 -0.06 -0.14 -0.12 -0.04 2.99 2.63 2aayA1 LYS 411 HE3 -0.04 0.14 0.11 -0.04 2.99 3.16 2aayA1 THR 412 H -0.00 0.31 -0.09 -0.55 8.28 7.95 2aayA1 THR 412 HA -0.01 0.16 0.91 -0.75 4.39 4.70 2aayA1 THR 412 HB 0.08 -0.04 0.12 -0.04 4.32 4.44 2aayA1 THR 412 HG23 -0.07 -0.03 -0.11 -0.04 1.22 0.96 2aayA1 PHE 413 H 0.17 0.50 0.09 -0.55 8.34 8.55 2aayA1 PHE 413 HA 0.06 0.19 0.80 -0.75 4.62 4.92 2aayA1 PHE 413 HB2 0.07 -0.07 -0.40 -0.04 3.15 2.71 2aayA1 PHE 413 HB3 0.03 -0.01 0.14 -0.04 3.06 3.18 2aayA1 PHE 413 HD2 0.13 -0.09 -0.11 -0.04 7.28 7.16 2aayA1 PHE 413 HE2 0.32 0.09 -0.12 -0.04 7.38 7.63 2aayA1 PHE 413 HZ 0.34 0.08 -0.09 -0.04 7.32 7.61 2aayA1 PRO 414 HA 0.12 0.00 0.36 -0.51 4.44 4.41 2aayA1 PRO 414 HB2 0.11 0.07 0.07 -0.04 2.28 2.49 2aayA1 PRO 414 HB3 0.08 0.05 0.10 -0.04 2.02 2.20 2aayA1 PRO 414 HG2 0.06 0.27 0.11 -0.04 2.03 2.43 2aayA1 PRO 414 HG3 0.07 -0.04 0.17 -0.04 2.03 2.19 2aayA1 PRO 414 HD2 0.15 0.19 0.18 -0.04 3.68 4.17 2aayA1 PRO 414 HD3 0.12 0.03 -0.07 -0.04 3.65 3.68 2aayA1 ASP 415 H 0.34 0.15 -0.23 -0.55 8.40 8.11 2aayA1 ASP 415 HA 0.08 0.20 0.68 -0.75 4.63 4.83 2aayA1 ASP 415 HB2 0.26 0.03 0.05 -0.04 2.71 3.01 2aayA1 ASP 415 HB3 0.10 -0.01 0.15 -0.04 2.70 2.90 2aayA1 TYR 416 H -0.12 0.48 -0.49 -0.55 8.29 7.61 2aayA1 TYR 416 HA -1.31 0.03 0.22 -0.75 4.56 2.75 2aayA1 TYR 416 HB2 -0.98 0.04 0.11 -0.04 3.06 2.19 2aayA1 TYR 416 HB3 -0.74 -0.01 0.08 -0.04 2.98 2.28 2aayA1 TYR 416 HD2 -1.68 -0.02 -0.10 -0.04 7.15 5.31 2aayA1 TYR 416 HE2 -0.70 0.04 -0.08 -0.04 6.85 6.07 2aayA1 PHE 417 H -0.09 0.16 -0.12 -0.55 8.34 7.73 2aayA1 PHE 417 HA -0.34 0.11 0.40 -0.75 4.62 4.03 2aayA1 PHE 417 HB2 -0.03 -0.01 0.05 -0.04 3.15 3.12 2aayA1 PHE 417 HB3 -0.04 0.09 -0.01 -0.04 3.06 3.06 2aayA1 PHE 417 HD2 0.03 0.03 -0.02 -0.04 7.28 7.28 2aayA1 PHE 417 HE2 0.08 0.08 -0.02 -0.04 7.38 7.47 2aayA1 PHE 417 HZ 0.02 0.03 -0.12 -0.04 7.32 7.21 2aayA1 GLU 418 H 0.00 0.10 -0.24 -0.55 8.60 7.92 2aayA1 GLU 418 HA -0.00 0.11 0.47 -0.75 4.29 4.11 2aayA1 GLU 418 HB2 0.03 -0.03 0.09 -0.04 2.09 2.13 2aayA1 GLU 418 HB3 0.01 0.06 0.11 -0.04 1.99 2.12 2aayA1 GLU 418 HG2 -0.00 0.03 0.07 -0.04 2.34 2.40 2aayA1 GLU 418 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 2aayA1 GLN 419 H -0.16 0.45 -0.19 -0.55 8.47 8.03 2aayA1 GLN 419 HA -0.13 0.06 0.44 -0.75 4.36 3.98 2aayA1 GLN 419 HB2 -0.12 0.08 0.09 -0.04 2.15 2.15 2aayA1 GLN 419 HB3 -0.31 -0.04 -0.03 -0.04 2.02 1.60 2aayA1 GLN 419 HG2 0.06 0.07 -0.00 -0.04 2.40 2.48 2aayA1 GLN 419 HG3 0.33 -0.08 -0.07 -0.04 2.39 2.53 2aayA1 GLN 419 HE21 -0.04 0.02 -0.01 -0.04 6.97 6.90 2aayA1 GLN 419 HE22 -0.02 -0.04 -0.17 -0.04 7.69 7.42 2aayA1 LEU 420 H -0.36 0.51 -0.05 -0.55 8.37 7.93 2aayA1 LEU 420 HA 0.08 0.01 0.34 -0.75 4.35 4.03 2aayA1 LEU 420 HB2 -0.55 -0.07 0.01 -0.04 1.64 0.98 2aayA1 LEU 420 HB3 -0.26 0.04 0.09 -0.04 1.64 1.47 2aayA1 LEU 420 HG 0.02 0.07 -0.29 -0.04 1.64 1.39 2aayA1 LEU 420 HD13 0.09 -0.01 -0.11 -0.04 0.93 0.87 2aayA1 LEU 420 HD23 0.11 0.00 -0.12 -0.04 0.89 0.84 2aayA1 ALA 421 H -0.07 0.46 -0.27 -0.55 8.40 7.98 2aayA1 ALA 421 HA -0.00 0.05 0.42 -0.75 4.34 4.06 2aayA1 ALA 421 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 2aayA1 ARG 422 H -0.07 0.29 -0.33 -0.55 8.46 7.80 2aayA1 ARG 422 HA -0.04 -0.00 0.38 -0.75 4.34 3.92 2aayA1 ARG 422 HB2 -0.07 -0.02 0.16 -0.04 1.90 1.93 2aayA1 ARG 422 HB3 -0.12 0.16 0.18 -0.04 1.80 1.97 2aayA1 ARG 422 HG2 -0.08 0.03 -0.08 -0.04 1.67 1.50 2aayA1 ARG 422 HG3 -0.05 -0.05 0.10 -0.04 1.67 1.62 2aayA1 ARG 422 HD2 -0.12 0.00 0.08 -0.04 3.22 3.14 2aayA1 ARG 422 HD3 -0.07 -0.03 0.08 -0.04 3.22 3.16 2aayA1 ILE 423 H -0.07 0.29 -0.30 -0.55 8.25 7.62 2aayA1 ILE 423 HA -0.04 0.28 0.85 -0.75 4.18 4.50 2aayA1 ILE 423 HB -0.02 -0.17 -0.08 -0.04 1.89 1.58 2aayA1 ILE 423 HG12 -0.04 0.09 0.03 -0.04 1.49 1.53 2aayA1 ILE 423 HG13 0.03 0.15 -0.21 -0.04 1.21 1.14 2aayA1 ILE 423 HG23 -0.11 -0.04 -0.27 -0.04 0.93 0.47 2aayA1 ILE 423 HD13 0.14 -0.05 -0.13 -0.04 0.88 0.79 2aayA1 SER 424 H -0.02 0.30 -0.31 -0.55 8.46 7.89 2aayA1 SER 424 HA 0.00 0.10 0.69 -0.75 4.49 4.53 2aayA1 SER 424 HB2 0.00 0.00 0.19 -0.04 3.95 4.10 2aayA1 SER 424 HB3 0.01 0.00 0.00 -0.04 3.93 3.90 2aayA1 GLN 425 H -0.00 0.77 0.43 -0.55 8.47 9.12 2aayA1 GLN 425 HA -0.01 0.16 0.96 -0.75 4.36 4.71 2aayA1 GLN 425 HB2 -0.01 0.02 -0.09 -0.04 2.15 2.04 2aayA1 GLN 425 HB3 -0.01 -0.21 0.04 -0.04 2.02 1.80 2aayA1 GLN 425 HG2 -0.01 0.19 -0.18 -0.04 2.40 2.36 2aayA1 GLN 425 HG3 -0.01 -0.08 -0.15 -0.04 2.39 2.10 2aayA1 GLN 425 HE21 -0.02 -0.00 0.00 -0.04 6.97 6.91 2aayA1 GLN 425 HE22 -0.02 0.25 0.02 -0.04 7.69 7.90 2aayA1 ALA 426 H -0.00 0.10 0.17 -0.55 8.40 8.13 2aayA1 ALA 426 HA 0.00 0.18 0.71 -0.75 4.34 4.48 2aayA1 ALA 426 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 2aayA1 ALA 427 H -0.00 -0.02 -0.09 -0.55 8.40 7.74 2aayA1 ALA 427 HA -0.00 0.30 0.65 -0.75 4.34 4.54 2aayA1 ALA 427 HB3 -0.00 0.01 -0.03 -0.04 1.41 1.34