============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. PHE 14 1.000 40.234 28.806 74.581 -99.200 -91.000 HIS 15 0.900 38.035 36.706 68.386 -99.200 -91.000 TRP 106 1.040 55.899 27.873 71.778 -99.200 -91.000 TRP6 106 1.020 57.857 28.394 72.967 -99.200 -91.000 PHE 129 1.000 78.574 16.408 47.038 -99.200 -91.000 PHE 131 1.000 81.124 13.936 43.098 -99.200 -91.000 HIS 136 0.900 65.724 12.465 45.159 -99.200 -91.000 TRP 145 1.040 70.767 1.700 43.547 -99.200 -91.000 TRP6 145 1.020 72.150 3.441 44.240 -99.200 -91.000 TRP 146 1.040 63.819 5.465 39.820 -99.200 -91.000 TRP6 146 1.020 62.454 7.292 40.295 -99.200 -91.000 TYR 159 0.840 58.621 4.457 47.840 -99.200 -91.000 TYR 168 0.840 70.941 3.379 53.056 -99.200 -91.000 PHE 175 1.000 69.910 4.059 62.709 -99.200 -91.000 PHE 179 1.000 68.399 6.645 68.491 -99.200 -91.000 PHE 185 1.000 60.284 7.230 73.126 -99.200 -91.000 TYR 193 0.840 42.923 -2.274 59.066 -99.200 -91.000 PHE 199 1.000 41.794 8.158 60.486 -99.200 -91.000 HIS 204 0.900 45.964 12.941 61.832 -99.200 -91.000 PHE 205 1.000 38.559 11.507 59.506 -99.200 -91.000 TYR 208 0.840 45.116 18.601 59.681 -99.200 -91.000 TRP 213 1.040 43.776 7.885 49.079 -99.200 -91.000 TRP6 213 1.020 45.716 6.787 48.324 -99.200 -91.000 TYR 221 0.840 37.385 6.984 57.401 -99.200 -91.000 HIS 234 0.900 47.052 2.751 76.540 -99.200 -91.000 TYR 241 0.840 51.893 10.215 88.815 -99.200 -91.000 TYR 248 0.840 52.425 2.905 73.972 -99.200 -91.000 TYR 251 0.840 56.882 -0.429 59.878 -99.200 -91.000 PHE 255 1.000 48.539 2.605 52.518 -99.200 -91.000 PHE 262 1.000 49.758 15.113 41.058 -99.200 -91.000 HIS 273 0.900 49.013 9.284 46.196 -99.200 -91.000 PHE 275 1.000 54.688 8.581 54.732 -99.200 -91.000 HIS 276 0.900 57.216 0.755 54.370 -99.200 -91.000 TYR 281 0.840 50.836 8.708 71.494 -99.200 -91.000 PHE 295 1.000 58.546 20.289 71.411 -99.200 -91.000 TYR 313 0.840 70.452 18.105 63.041 -99.200 -91.000 TRP 328 1.040 52.553 24.370 74.659 -99.200 -91.000 TRP6 328 1.020 51.523 26.227 75.639 -99.200 -91.000 TYR 336 0.840 72.173 21.904 51.775 -99.200 -91.000 TYR 343 0.840 69.444 23.150 55.943 -99.200 -91.000 HIS 347 0.900 63.488 13.188 61.603 -99.200 -91.000 TRP 355 1.040 42.679 20.738 70.377 -99.200 -91.000 TRP6 355 1.020 42.842 19.415 68.442 -99.200 -91.000 TYR 364 0.840 47.322 11.913 84.601 -99.200 -91.000 TYR 373 0.840 39.819 14.804 79.768 -99.200 -91.000 TYR 375 0.840 49.072 18.745 79.565 -99.200 -91.000 HIS 395 0.900 75.335 9.915 53.791 -99.200 -91.000 TYR 411 0.840 70.853 -1.614 62.051 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1setA1 MET 1 HA -0.27 -0.02 0.17 -0.75 4.52 3.64 1setA1 MET 1 HB2 -0.43 0.01 -0.12 -0.04 2.15 1.56 1setA1 MET 1 HB3 -0.27 -0.10 -0.22 -0.04 2.03 1.40 1setA1 MET 1 HG2 -0.26 0.03 -0.05 -0.04 2.63 2.31 1setA1 MET 1 HG3 -0.19 0.06 -0.12 -0.04 2.56 2.27 1setA1 MET 1 HE3 -0.11 0.00 -0.03 -0.04 2.10 1.91 1setA1 VAL 2 H -0.07 0.13 0.06 -0.55 8.24 7.80 1setA1 VAL 2 HA 0.08 0.17 0.82 -0.75 4.13 4.44 1setA1 VAL 2 HB -0.01 -0.13 -0.00 -0.04 2.12 1.94 1setA1 VAL 2 HG13 0.36 0.08 -0.25 -0.04 0.97 1.13 1setA1 VAL 2 HG23 -0.22 -0.01 -0.14 -0.04 0.95 0.54 1setA1 ASP 3 H 0.05 0.14 0.09 -0.55 8.40 8.13 1setA1 ASP 3 HA -0.03 0.14 0.62 -0.75 4.63 4.62 1setA1 ASP 3 HB2 0.05 0.13 0.14 -0.04 2.71 2.99 1setA1 ASP 3 HB3 0.07 -0.06 0.21 -0.04 2.70 2.88 1setA1 LEU 4 H -0.04 0.29 0.19 -0.55 8.37 8.27 1setA1 LEU 4 HA -0.09 0.09 0.31 -0.75 4.35 3.90 1setA1 LEU 4 HB2 -0.03 0.04 0.18 -0.04 1.64 1.79 1setA1 LEU 4 HB3 -0.02 0.01 -0.05 -0.04 1.64 1.53 1setA1 LEU 4 HG -0.05 0.10 0.04 -0.04 1.64 1.69 1setA1 LEU 4 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 1setA1 LEU 4 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 1setA1 LYS 5 H 0.00 0.11 -0.19 -0.55 8.42 7.80 1setA1 LYS 5 HA 0.01 0.11 0.42 -0.75 4.32 4.10 1setA1 LYS 5 HB2 0.02 0.03 0.07 -0.04 1.87 1.95 1setA1 LYS 5 HB3 0.03 -0.02 0.03 -0.04 1.79 1.79 1setA1 LYS 5 HG2 0.03 0.01 -0.12 -0.04 1.46 1.34 1setA1 LYS 5 HG3 0.02 0.02 0.03 -0.04 1.46 1.49 1setA1 LYS 5 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1setA1 LYS 5 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 1setA1 LYS 5 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.92 1setA1 LYS 5 HE3 0.04 0.00 -0.07 -0.04 2.99 2.92 1setA1 ARG 6 H 0.04 0.23 -0.27 -0.55 8.46 7.91 1setA1 ARG 6 HA 0.10 0.09 0.50 -0.75 4.34 4.28 1setA1 ARG 6 HB2 0.11 -0.06 0.07 -0.04 1.90 1.98 1setA1 ARG 6 HB3 0.18 0.11 0.08 -0.04 1.80 2.13 1setA1 ARG 6 HG2 0.30 0.01 -0.02 -0.04 1.67 1.91 1setA1 ARG 6 HG3 0.14 -0.01 0.03 -0.04 1.67 1.79 1setA1 ARG 6 HD2 0.13 -0.02 0.01 -0.04 3.22 3.29 1setA1 ARG 6 HD3 0.25 0.03 0.00 -0.04 3.22 3.45 1setA1 LEU 7 H -0.08 0.45 -0.12 -0.55 8.37 8.07 1setA1 LEU 7 HA -0.56 0.04 0.26 -0.75 4.35 3.33 1setA1 LEU 7 HB2 -0.45 0.04 -0.05 -0.04 1.64 1.14 1setA1 LEU 7 HB3 -0.16 0.09 0.16 -0.04 1.64 1.69 1setA1 LEU 7 HG -0.12 -0.02 -0.23 -0.04 1.64 1.22 1setA1 LEU 7 HD13 -0.39 -0.01 -0.04 -0.04 0.93 0.46 1setA1 LEU 7 HD23 -0.16 0.00 -0.07 -0.04 0.89 0.62 1setA1 ARG 8 H -0.02 0.50 -0.15 -0.55 8.46 8.25 1setA1 ARG 8 HA 0.03 0.11 0.64 -0.75 4.34 4.36 1setA1 ARG 8 HB2 0.01 -0.02 0.10 -0.04 1.90 1.94 1setA1 ARG 8 HB3 -0.01 -0.04 0.03 -0.04 1.80 1.75 1setA1 ARG 8 HG2 -0.00 0.25 0.14 -0.04 1.67 2.02 1setA1 ARG 8 HG3 0.01 -0.02 -0.06 -0.04 1.67 1.56 1setA1 ARG 8 HD2 -0.00 -0.03 -0.04 -0.04 3.22 3.11 1setA1 ARG 8 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.12 1setA1 GLN 9 H 0.06 0.26 -0.34 -0.55 8.47 7.90 1setA1 GLN 9 HA 0.05 0.07 0.75 -0.75 4.36 4.48 1setA1 GLN 9 HB2 0.05 0.11 0.15 -0.04 2.15 2.41 1setA1 GLN 9 HB3 0.07 -0.03 0.09 -0.04 2.02 2.11 1setA1 GLN 9 HG2 0.04 -0.01 0.14 -0.04 2.40 2.53 1setA1 GLN 9 HG3 0.04 -0.04 0.04 -0.04 2.39 2.39 1setA1 GLN 9 HE21 0.04 -0.04 -0.01 -0.04 6.97 6.93 1setA1 GLN 9 HE22 0.05 0.01 0.11 -0.04 7.69 7.82 1setA1 GLU 10 H 0.16 0.48 -0.26 -0.55 8.60 8.43 1setA1 GLU 10 HA 0.09 0.14 0.85 -0.75 4.29 4.62 1setA1 GLU 10 HB2 0.23 0.18 0.13 -0.04 2.09 2.59 1setA1 GLU 10 HB3 0.08 -0.20 0.25 -0.04 1.99 2.09 1setA1 GLU 10 HG2 0.06 0.00 0.03 -0.04 2.34 2.39 1setA1 GLU 10 HG3 0.09 0.01 -0.33 -0.04 2.34 2.07 1setA1 PRO 11 HA 0.29 0.11 0.29 -0.51 4.44 4.61 1setA1 PRO 11 HB2 0.07 -0.03 -0.00 -0.04 2.28 2.27 1setA1 PRO 11 HB3 0.09 -0.00 0.08 -0.04 2.02 2.14 1setA1 PRO 11 HG2 0.05 0.01 0.04 -0.04 2.03 2.08 1setA1 PRO 11 HG3 0.07 0.12 0.14 -0.04 2.03 2.31 1setA1 PRO 11 HD2 0.07 0.01 -0.03 -0.04 3.68 3.70 1setA1 PRO 11 HD3 0.08 0.20 -0.50 -0.04 3.65 3.40 1setA1 GLU 12 H 0.08 0.16 -0.32 -0.55 8.60 7.98 1setA1 GLU 12 HA 0.09 0.03 0.36 -0.75 4.29 4.02 1setA1 GLU 12 HB2 0.04 0.01 0.09 -0.04 2.09 2.19 1setA1 GLU 12 HB3 0.04 0.01 0.09 -0.04 1.99 2.09 1setA1 GLU 12 HG2 0.02 0.04 -0.05 -0.04 2.34 2.31 1setA1 GLU 12 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 1setA1 VAL 13 H 0.02 0.45 -0.07 -0.55 8.24 8.08 1setA1 VAL 13 HA -0.07 0.04 0.32 -0.75 4.13 3.68 1setA1 VAL 13 HB -0.23 0.03 0.09 -0.04 2.12 1.96 1setA1 VAL 13 HG13 -0.05 -0.01 0.07 -0.04 0.97 0.94 1setA1 VAL 13 HG23 -0.60 0.12 0.03 -0.04 0.95 0.46 1setA1 PHE 14 H 0.10 0.28 -0.13 -0.55 8.34 8.03 1setA1 PHE 14 HA 0.05 0.14 0.37 -0.75 4.62 4.42 1setA1 PHE 14 HB2 0.07 0.04 0.08 -0.04 3.15 3.30 1setA1 PHE 14 HB3 0.07 0.01 0.04 -0.04 3.06 3.13 1setA1 PHE 14 HD2 0.07 0.16 -0.07 -0.04 7.28 7.40 1setA1 PHE 14 HE2 0.08 0.08 -0.18 -0.04 7.38 7.32 1setA1 PHE 14 HZ 0.07 -0.09 -0.09 -0.04 7.32 7.17 1setA1 HIS 15 H 0.21 0.42 -0.28 -0.55 8.41 8.21 1setA1 HIS 15 HA 0.08 0.02 0.51 -0.75 4.63 4.48 1setA1 HIS 15 HB2 0.07 0.04 0.08 -0.04 3.26 3.40 1setA1 HIS 15 HB3 0.04 0.08 0.14 -0.04 3.20 3.41 1setA1 HIS 15 HD2 0.02 0.02 -0.07 -0.04 6.97 6.89 1setA1 HIS 15 HE1 0.02 -0.04 0.07 -0.04 7.75 7.75 1setA1 ARG 16 H 0.05 0.54 0.00 -0.55 8.46 8.51 1setA1 ARG 16 HA -0.05 -0.03 0.47 -0.75 4.34 3.98 1setA1 ARG 16 HB2 0.00 0.13 0.23 -0.04 1.90 2.22 1setA1 ARG 16 HB3 -0.05 0.11 0.22 -0.04 1.80 2.04 1setA1 ARG 16 HG2 -0.05 -0.00 0.02 -0.04 1.67 1.60 1setA1 ARG 16 HG3 -0.02 -0.05 0.08 -0.04 1.67 1.64 1setA1 ARG 16 HD2 -0.05 0.05 0.03 -0.04 3.22 3.21 1setA1 ARG 16 HD3 -0.04 -0.02 0.02 -0.04 3.22 3.14 1setA1 ALA 17 H -0.05 0.63 -0.02 -0.55 8.40 8.42 1setA1 ALA 17 HA -0.05 -0.01 0.34 -0.75 4.34 3.86 1setA1 ALA 17 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.37 1setA1 ILE 18 H -0.01 0.48 -0.27 -0.55 8.25 7.89 1setA1 ILE 18 HA -0.00 0.05 0.50 -0.75 4.18 3.97 1setA1 ILE 18 HB -0.11 0.05 0.23 -0.04 1.89 2.01 1setA1 ILE 18 HG12 0.06 0.00 0.07 -0.04 1.49 1.58 1setA1 ILE 18 HG13 0.10 0.25 0.14 -0.04 1.21 1.66 1setA1 ILE 18 HG23 -0.02 -0.01 0.04 -0.04 0.93 0.90 1setA1 ILE 18 HD13 0.10 -0.06 -0.04 -0.04 0.88 0.84 1setA1 ARG 19 H -0.15 0.44 -0.14 -0.55 8.46 8.06 1setA1 ARG 19 HA -0.08 0.02 0.49 -0.75 4.34 4.00 1setA1 ARG 19 HB2 -0.12 0.16 0.32 -0.04 1.90 2.22 1setA1 ARG 19 HB3 -0.07 -0.07 0.07 -0.04 1.80 1.68 1setA1 ARG 19 HG2 -0.37 0.07 0.09 -0.04 1.67 1.42 1setA1 ARG 19 HG3 -0.11 -0.08 0.05 -0.04 1.67 1.50 1setA1 ARG 19 HD2 -0.08 0.05 0.04 -0.04 3.22 3.19 1setA1 ARG 19 HD3 -0.05 -0.06 0.03 -0.04 3.22 3.09 1setA1 GLU 20 H -0.07 0.71 0.18 -0.55 8.60 8.87 1setA1 GLU 20 HA -0.05 -0.08 0.32 -0.75 4.29 3.73 1setA1 GLU 20 HB2 -0.06 0.11 0.03 -0.04 2.09 2.12 1setA1 GLU 20 HB3 -0.07 -0.07 0.04 -0.04 1.99 1.86 1setA1 GLU 20 HG2 -0.06 -0.09 0.05 -0.04 2.34 2.20 1setA1 GLU 20 HG3 -0.06 0.08 0.09 -0.04 2.34 2.41 1setA1 LYS 21 H -0.04 0.43 -0.51 -0.55 8.42 7.74 1setA1 LYS 21 HA -0.03 0.19 0.53 -0.75 4.32 4.25 1setA1 LYS 21 HB2 -0.03 0.14 0.06 -0.04 1.87 2.00 1setA1 LYS 21 HB3 -0.04 -0.11 0.04 -0.04 1.79 1.63 1setA1 LYS 21 HG2 -0.05 0.23 0.03 -0.04 1.46 1.63 1setA1 LYS 21 HG3 -0.05 -0.09 -0.02 -0.04 1.46 1.26 1setA1 LYS 21 HD2 -0.06 0.01 -0.01 -0.04 1.69 1.59 1setA1 LYS 21 HD3 -0.08 -0.08 -0.09 -0.04 1.68 1.38 1setA1 LYS 21 HE2 -0.06 -0.12 -0.02 -0.04 2.99 2.75 1setA1 LYS 21 HE3 -0.05 -0.13 -0.02 -0.04 2.99 2.74 1setA1 GLY 22 H -0.03 0.50 -0.26 -0.55 8.43 8.09 1setA1 GLY 22 HA2 -0.02 -0.01 0.34 -0.51 4.01 3.81 1setA1 GLY 22 HA3 -0.01 -0.06 0.39 -0.51 4.01 3.81 1setA1 VAL 23 H -0.02 0.61 0.09 -0.55 8.24 8.37 1setA1 VAL 23 HA -0.01 0.09 0.74 -0.75 4.13 4.20 1setA1 VAL 23 HB 0.01 -0.04 0.16 -0.04 2.12 2.21 1setA1 VAL 23 HG13 0.03 0.01 -0.13 -0.04 0.97 0.83 1setA1 VAL 23 HG23 -0.01 0.03 -0.09 -0.04 0.95 0.84 1setA1 ALA 24 H 0.00 0.21 0.11 -0.55 8.40 8.17 1setA1 ALA 24 HA 0.01 0.09 0.55 -0.75 4.34 4.24 1setA1 ALA 24 HB3 0.01 0.00 0.15 -0.04 1.41 1.53 1setA1 LEU 25 H 0.02 0.51 -0.11 -0.55 8.37 8.25 1setA1 LEU 25 HA 0.03 0.15 0.83 -0.75 4.35 4.61 1setA1 LEU 25 HB2 0.04 0.13 -0.25 -0.04 1.64 1.52 1setA1 LEU 25 HB3 0.04 -0.00 -0.05 -0.04 1.64 1.59 1setA1 LEU 25 HG 0.05 -0.15 -0.45 -0.04 1.64 1.05 1setA1 LEU 25 HD13 0.03 0.00 -0.04 -0.04 0.93 0.89 1setA1 LEU 25 HD23 0.06 0.03 -0.21 -0.04 0.89 0.73 1setA1 ASP 26 H 0.03 0.22 0.03 -0.55 8.40 8.14 1setA1 ASP 26 HA 0.07 0.16 0.75 -0.75 4.63 4.85 1setA1 ASP 26 HB2 0.03 0.11 0.09 -0.04 2.71 2.90 1setA1 ASP 26 HB3 0.03 0.01 0.20 -0.04 2.70 2.90 1setA1 LEU 27 H 0.14 0.35 0.04 -0.55 8.37 8.35 1setA1 LEU 27 HA 0.07 0.13 0.30 -0.75 4.35 4.09 1setA1 LEU 27 HB2 0.19 0.15 0.04 -0.04 1.64 1.98 1setA1 LEU 27 HB3 0.19 -0.03 0.05 -0.04 1.64 1.82 1setA1 LEU 27 HG 0.07 -0.09 -0.08 -0.04 1.64 1.50 1setA1 LEU 27 HD13 0.05 0.02 -0.02 -0.04 0.93 0.94 1setA1 LEU 27 HD23 0.20 0.01 -0.09 -0.04 0.89 0.96 1setA1 GLU 28 H 0.05 0.11 -0.21 -0.55 8.60 8.01 1setA1 GLU 28 HA 0.01 0.09 0.22 -0.75 4.29 3.86 1setA1 GLU 28 HB2 0.01 -0.02 0.07 -0.04 2.09 2.12 1setA1 GLU 28 HB3 -0.00 0.04 0.02 -0.04 1.99 2.01 1setA1 GLU 28 HG2 -0.03 0.05 0.02 -0.04 2.34 2.34 1setA1 GLU 28 HG3 -0.05 0.03 0.01 -0.04 2.34 2.29 1setA1 ALA 29 H 0.02 0.14 -0.21 -0.55 8.40 7.81 1setA1 ALA 29 HA 0.01 0.05 0.38 -0.75 4.34 4.03 1setA1 ALA 29 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 1setA1 LEU 30 H 0.02 0.34 -0.32 -0.55 8.37 7.87 1setA1 LEU 30 HA 0.01 0.05 0.42 -0.75 4.35 4.07 1setA1 LEU 30 HB2 0.02 0.05 0.05 -0.04 1.64 1.72 1setA1 LEU 30 HB3 0.02 0.11 0.15 -0.04 1.64 1.87 1setA1 LEU 30 HG -0.01 -0.04 -0.03 -0.04 1.64 1.53 1setA1 LEU 30 HD13 0.00 0.01 -0.17 -0.04 0.93 0.73 1setA1 LEU 30 HD23 -0.03 -0.01 -0.22 -0.04 0.89 0.59 1setA1 LEU 31 H 0.01 0.64 -0.02 -0.55 8.37 8.45 1setA1 LEU 31 HA -0.00 0.02 0.35 -0.75 4.35 3.97 1setA1 LEU 31 HB2 0.01 0.10 0.15 -0.04 1.64 1.86 1setA1 LEU 31 HB3 0.01 -0.03 0.02 -0.04 1.64 1.60 1setA1 LEU 31 HG 0.01 0.08 0.02 -0.04 1.64 1.71 1setA1 LEU 31 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 1setA1 LEU 31 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 1setA1 ALA 32 H 0.01 0.45 -0.22 -0.55 8.40 8.08 1setA1 ALA 32 HA 0.00 0.02 0.48 -0.75 4.34 4.09 1setA1 ALA 32 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 1setA1 LEU 33 H 0.00 0.61 -0.09 -0.55 8.37 8.34 1setA1 LEU 33 HA 0.00 -0.04 0.46 -0.75 4.35 4.02 1setA1 LEU 33 HB2 0.00 0.05 0.17 -0.04 1.64 1.83 1setA1 LEU 33 HB3 0.00 0.16 0.20 -0.04 1.64 1.96 1setA1 LEU 33 HG -0.00 -0.01 -0.06 -0.04 1.64 1.52 1setA1 LEU 33 HD13 0.00 -0.03 0.10 -0.04 0.93 0.96 1setA1 LEU 33 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.77 1setA1 ASP 34 H -0.00 0.50 -0.28 -0.55 8.40 8.07 1setA1 ASP 34 HA -0.01 0.00 0.49 -0.75 4.63 4.36 1setA1 ASP 34 HB2 -0.01 0.05 0.07 -0.04 2.71 2.78 1setA1 ASP 34 HB3 -0.01 0.20 0.16 -0.04 2.70 3.01 1setA1 ARG 35 H -0.00 0.52 -0.04 -0.55 8.46 8.38 1setA1 ARG 35 HA 0.00 -0.01 0.46 -0.75 4.34 4.03 1setA1 ARG 35 HB2 0.00 0.06 0.17 -0.04 1.90 2.09 1setA1 ARG 35 HB3 0.00 0.11 0.19 -0.04 1.80 2.06 1setA1 ARG 35 HG2 0.00 -0.04 -0.09 -0.04 1.67 1.50 1setA1 ARG 35 HG3 0.00 -0.03 0.06 -0.04 1.67 1.67 1setA1 ARG 35 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 1setA1 ARG 35 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 1setA1 GLU 36 H 0.00 0.60 -0.13 -0.55 8.60 8.52 1setA1 GLU 36 HA 0.00 -0.03 0.33 -0.75 4.29 3.84 1setA1 GLU 36 HB2 0.00 0.15 0.23 -0.04 2.09 2.43 1setA1 GLU 36 HB3 0.00 -0.05 -0.00 -0.04 1.99 1.90 1setA1 GLU 36 HG2 0.00 -0.06 0.03 -0.04 2.34 2.28 1setA1 GLU 36 HG3 0.00 0.12 0.06 -0.04 2.34 2.48 1setA1 VAL 37 H -0.00 0.72 0.04 -0.55 8.24 8.44 1setA1 VAL 37 HA -0.00 -0.06 0.37 -0.75 4.13 3.68 1setA1 VAL 37 HB -0.00 0.13 0.18 -0.04 2.12 2.39 1setA1 VAL 37 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.85 1setA1 VAL 37 HG23 -0.00 0.03 -0.03 -0.04 0.95 0.91 1setA1 GLN 38 H -0.00 0.62 -0.22 -0.55 8.47 8.33 1setA1 GLN 38 HA -0.00 -0.02 0.43 -0.75 4.36 4.02 1setA1 GLN 38 HB2 -0.00 0.23 0.19 -0.04 2.15 2.54 1setA1 GLN 38 HB3 0.00 -0.05 0.03 -0.04 2.02 1.96 1setA1 GLN 38 HG2 -0.00 -0.02 -0.01 -0.04 2.40 2.34 1setA1 GLN 38 HG3 0.00 -0.05 0.04 -0.04 2.39 2.34 1setA1 GLN 38 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 1setA1 GLN 38 HE22 -0.00 0.53 0.12 -0.04 7.69 8.29 1setA1 GLU 39 H 0.00 0.75 0.04 -0.55 8.60 8.84 1setA1 GLU 39 HA 0.00 -0.02 0.58 -0.75 4.29 4.09 1setA1 GLU 39 HB2 0.00 0.24 0.20 -0.04 2.09 2.49 1setA1 GLU 39 HB3 0.00 -0.07 -0.00 -0.04 1.99 1.88 1setA1 GLU 39 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 1setA1 GLU 39 HG3 0.00 -0.06 0.06 -0.04 2.34 2.30 1setA1 LEU 40 H 0.00 0.69 0.02 -0.55 8.37 8.54 1setA1 LEU 40 HA 0.00 -0.03 0.53 -0.75 4.35 4.09 1setA1 LEU 40 HB2 0.00 0.16 0.16 -0.04 1.64 1.92 1setA1 LEU 40 HB3 0.00 -0.01 0.01 -0.04 1.64 1.60 1setA1 LEU 40 HG 0.00 -0.02 0.08 -0.04 1.64 1.66 1setA1 LEU 40 HD13 0.00 0.00 -0.00 -0.04 0.93 0.89 1setA1 LEU 40 HD23 0.00 0.00 -0.18 -0.04 0.89 0.68 1setA1 LYS 41 H 0.00 0.60 -0.11 -0.55 8.42 8.36 1setA1 LYS 41 HA 0.00 -0.01 0.41 -0.75 4.32 3.96 1setA1 LYS 41 HB2 0.00 0.18 0.20 -0.04 1.87 2.22 1setA1 LYS 41 HB3 0.00 -0.05 -0.04 -0.04 1.79 1.66 1setA1 LYS 41 HG2 0.00 -0.06 0.04 -0.04 1.46 1.40 1setA1 LYS 41 HG3 0.00 0.06 0.08 -0.04 1.46 1.55 1setA1 LYS 41 HD2 -0.00 0.03 -0.08 -0.04 1.69 1.60 1setA1 LYS 41 HD3 0.00 -0.03 0.00 -0.04 1.68 1.61 1setA1 LYS 41 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1setA1 LYS 41 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1setA1 LYS 42 H 0.00 0.47 -0.10 -0.55 8.42 8.24 1setA1 LYS 42 HA 0.00 0.02 0.53 -0.75 4.32 4.12 1setA1 LYS 42 HB2 0.00 0.07 0.18 -0.04 1.87 2.08 1setA1 LYS 42 HB3 0.00 0.07 0.23 -0.04 1.79 2.05 1setA1 LYS 42 HG2 0.00 -0.05 -0.07 -0.04 1.46 1.30 1setA1 LYS 42 HG3 0.00 -0.02 0.06 -0.04 1.46 1.46 1setA1 LYS 42 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1setA1 LYS 42 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 1setA1 LYS 42 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1setA1 LYS 42 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1setA1 ARG 43 H 0.00 0.68 -0.01 -0.55 8.46 8.57 1setA1 ARG 43 HA 0.00 -0.03 0.38 -0.75 4.34 3.94 1setA1 ARG 43 HB2 0.00 0.05 0.15 -0.04 1.90 2.06 1setA1 ARG 43 HB3 0.00 0.08 0.23 -0.04 1.80 2.07 1setA1 ARG 43 HG2 0.00 -0.00 -0.02 -0.04 1.67 1.61 1setA1 ARG 43 HG3 0.00 -0.04 -0.23 -0.04 1.67 1.36 1setA1 ARG 43 HD2 0.00 -0.04 0.07 -0.04 3.22 3.21 1setA1 ARG 43 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1setA1 LEU 44 H 0.00 0.79 0.06 -0.55 8.37 8.67 1setA1 LEU 44 HA 0.00 -0.07 0.50 -0.75 4.35 4.03 1setA1 LEU 44 HB2 0.00 0.01 0.14 -0.04 1.64 1.75 1setA1 LEU 44 HB3 0.00 0.13 0.10 -0.04 1.64 1.83 1setA1 LEU 44 HG 0.00 -0.00 -0.05 -0.04 1.64 1.55 1setA1 LEU 44 HD13 0.00 -0.02 0.12 -0.04 0.93 0.99 1setA1 LEU 44 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.73 1setA1 GLN 45 H 0.00 0.48 -0.37 -0.55 8.47 8.04 1setA1 GLN 45 HA 0.00 0.02 0.64 -0.75 4.36 4.26 1setA1 GLN 45 HB2 0.00 0.22 0.28 -0.04 2.15 2.61 1setA1 GLN 45 HB3 0.00 -0.09 0.05 -0.04 2.02 1.94 1setA1 GLN 45 HG2 0.00 -0.08 0.06 -0.04 2.40 2.34 1setA1 GLN 45 HG3 0.00 0.14 0.10 -0.04 2.39 2.59 1setA1 GLN 45 HE21 0.00 -0.07 -0.08 -0.04 6.97 6.78 1setA1 GLN 45 HE22 0.00 0.25 -0.32 -0.04 7.69 7.58 1setA1 GLU 46 H 0.00 0.64 0.14 -0.55 8.60 8.83 1setA1 GLU 46 HA 0.00 -0.02 0.42 -0.75 4.29 3.94 1setA1 GLU 46 HB2 0.00 0.13 0.18 -0.04 2.09 2.36 1setA1 GLU 46 HB3 0.00 -0.08 0.06 -0.04 1.99 1.93 1setA1 GLU 46 HG2 0.00 -0.06 0.05 -0.04 2.34 2.30 1setA1 GLU 46 HG3 0.00 0.19 0.07 -0.04 2.34 2.55 1setA1 VAL 47 H 0.00 0.54 -0.07 -0.55 8.24 8.17 1setA1 VAL 47 HA 0.00 0.04 0.51 -0.75 4.13 3.92 1setA1 VAL 47 HB 0.00 -0.05 0.12 -0.04 2.12 2.15 1setA1 VAL 47 HG13 0.00 0.04 -0.02 -0.04 0.97 0.96 1setA1 VAL 47 HG23 0.00 0.00 -0.04 -0.04 0.95 0.88 1setA1 GLN 48 H 0.00 0.62 -0.12 -0.55 8.47 8.42 1setA1 GLN 48 HA 0.00 -0.04 0.32 -0.75 4.36 3.88 1setA1 GLN 48 HB2 0.00 0.41 0.34 -0.04 2.15 2.86 1setA1 GLN 48 HB3 0.00 -0.00 0.09 -0.04 2.02 2.07 1setA1 GLN 48 HG2 0.00 -0.01 0.04 -0.04 2.40 2.38 1setA1 GLN 48 HG3 0.00 -0.06 0.08 -0.04 2.39 2.37 1setA1 GLN 48 HE21 0.00 -0.04 0.02 -0.04 6.97 6.90 1setA1 GLN 48 HE22 0.00 0.02 0.02 -0.04 7.69 7.68 1setA1 THR 49 H 0.00 0.63 -0.17 -0.55 8.28 8.18 1setA1 THR 49 HA 0.00 0.00 0.46 -0.75 4.39 4.10 1setA1 THR 49 HB 0.00 0.11 0.21 -0.04 4.32 4.60 1setA1 THR 49 HG23 0.00 -0.02 -0.03 -0.04 1.22 1.13 1setA1 GLU 50 H 0.00 0.53 -0.03 -0.55 8.60 8.56 1setA1 GLU 50 HA 0.00 -0.04 0.29 -0.75 4.29 3.79 1setA1 GLU 50 HB2 0.00 0.13 0.21 -0.04 2.09 2.39 1setA1 GLU 50 HB3 0.00 0.06 0.16 -0.04 1.99 2.17 1setA1 GLU 50 HG2 0.00 -0.05 -0.01 -0.04 2.34 2.24 1setA1 GLU 50 HG3 0.00 -0.04 0.07 -0.04 2.34 2.33 1setA1 ARG 51 H 0.00 0.73 -0.18 -0.55 8.46 8.46 1setA1 ARG 51 HA 0.00 -0.05 0.37 -0.75 4.34 3.90 1setA1 ARG 51 HB2 0.00 0.33 0.10 -0.04 1.90 2.29 1setA1 ARG 51 HB3 0.00 0.02 -0.03 -0.04 1.80 1.75 1setA1 ARG 51 HG2 0.00 -0.09 -0.07 -0.04 1.67 1.47 1setA1 ARG 51 HG3 0.00 0.00 -0.14 -0.04 1.67 1.50 1setA1 ARG 51 HD2 0.00 0.01 -0.08 -0.04 3.22 3.11 1setA1 ARG 51 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 1setA1 ASN 52 H 0.00 0.54 -0.18 -0.55 8.53 8.34 1setA1 ASN 52 HA 0.00 -0.02 0.44 -0.75 4.76 4.43 1setA1 ASN 52 HB2 0.00 0.06 0.21 -0.04 2.88 3.11 1setA1 ASN 52 HB3 0.00 0.31 0.33 -0.04 2.79 3.39 1setA1 ASN 52 HD21 0.00 -0.03 -0.00 -0.04 7.03 6.96 1setA1 ASN 52 HD22 0.00 -0.02 0.06 -0.04 7.74 7.74 1setA1 GLN 53 H 0.00 0.44 -0.04 -0.55 8.47 8.33 1setA1 GLN 53 HA 0.00 -0.01 0.29 -0.75 4.36 3.89 1setA1 GLN 53 HB2 0.00 0.09 0.12 -0.04 2.15 2.32 1setA1 GLN 53 HB3 0.00 -0.05 0.03 -0.04 2.02 1.96 1setA1 GLN 53 HG2 0.00 -0.04 0.02 -0.04 2.40 2.35 1setA1 GLN 53 HG3 0.00 0.10 0.09 -0.04 2.39 2.54 1setA1 GLN 53 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.87 1setA1 GLN 53 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 1setA1 VAL 54 H 0.00 0.62 -0.08 -0.55 8.24 8.24 1setA1 VAL 54 HA 0.00 -0.05 0.40 -0.75 4.13 3.73 1setA1 VAL 54 HB 0.00 0.12 0.21 -0.04 2.12 2.40 1setA1 VAL 54 HG13 0.00 -0.06 -0.02 -0.04 0.97 0.85 1setA1 VAL 54 HG23 0.00 0.04 0.03 -0.04 0.95 0.98 1setA1 ALA 55 H 0.00 0.66 -0.05 -0.55 8.40 8.46 1setA1 ALA 55 HA 0.00 -0.05 0.33 -0.75 4.34 3.87 1setA1 ALA 55 HB3 0.00 0.02 0.13 -0.04 1.41 1.53 1setA1 LYS 56 H 0.00 0.49 -0.12 -0.55 8.42 8.24 1setA1 LYS 56 HA 0.00 0.02 0.48 -0.75 4.32 4.07 1setA1 LYS 56 HB2 0.00 0.06 0.11 -0.04 1.87 2.00 1setA1 LYS 56 HB3 0.00 -0.07 0.03 -0.04 1.79 1.71 1setA1 LYS 56 HG2 0.00 0.28 0.03 -0.04 1.46 1.73 1setA1 LYS 56 HG3 0.00 -0.08 -0.05 -0.04 1.46 1.29 1setA1 LYS 56 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1setA1 LYS 56 HD3 0.00 0.01 -0.04 -0.04 1.68 1.62 1setA1 LYS 56 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1setA1 LYS 56 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1setA1 ARG 57 H 0.00 0.58 -0.07 -0.55 8.46 8.42 1setA1 ARG 57 HA 0.00 0.04 0.48 -0.75 4.34 4.11 1setA1 ARG 57 HB2 0.00 0.03 0.09 -0.04 1.90 1.98 1setA1 ARG 57 HB3 0.00 0.04 0.10 -0.04 1.80 1.90 1setA1 ARG 57 HG2 0.00 -0.05 -0.03 -0.04 1.67 1.55 1setA1 ARG 57 HG3 0.00 -0.05 -0.10 -0.04 1.67 1.48 1setA1 ARG 57 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 1setA1 ARG 57 HD3 0.00 -0.00 0.05 -0.04 3.22 3.23 1setA1 VAL 58 H 0.00 0.57 -0.03 -0.55 8.24 8.22 1setA1 VAL 58 HA 0.00 -0.06 0.33 -0.75 4.13 3.65 1setA1 VAL 58 HB 0.00 -0.06 0.04 -0.04 2.12 2.06 1setA1 VAL 58 HG13 0.00 0.03 -0.02 -0.04 0.97 0.94 1setA1 VAL 58 HG23 0.00 0.05 0.06 -0.04 0.95 1.02 1setA1 PRO 59 HA 0.00 0.04 0.58 -0.51 4.44 4.55 1setA1 PRO 59 HB2 0.00 0.05 -0.01 -0.04 2.28 2.29 1setA1 PRO 59 HB3 0.00 -0.05 0.13 -0.04 2.02 2.05 1setA1 PRO 59 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 1setA1 PRO 59 HG3 0.00 -0.04 0.03 -0.04 2.03 1.98 1setA1 PRO 59 HD2 0.00 0.41 -0.23 -0.04 3.68 3.82 1setA1 PRO 59 HD3 0.00 0.17 0.01 -0.04 3.65 3.79 1setA1 LYS 60 H 0.00 0.58 -0.31 -0.55 8.42 8.14 1setA1 LYS 60 HA 0.00 0.12 0.82 -0.75 4.32 4.51 1setA1 LYS 60 HB2 0.00 -0.01 -0.07 -0.04 1.87 1.75 1setA1 LYS 60 HB3 0.00 0.08 0.06 -0.04 1.79 1.89 1setA1 LYS 60 HG2 0.00 -0.05 0.12 -0.04 1.46 1.49 1setA1 LYS 60 HG3 0.00 -0.01 0.08 -0.04 1.46 1.48 1setA1 LYS 60 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 1setA1 LYS 60 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 1setA1 LYS 60 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 1setA1 LYS 60 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1setA1 ALA 61 H 0.00 0.34 -0.06 -0.55 8.40 8.13 1setA1 ALA 61 HA 0.00 0.11 0.47 -0.75 4.34 4.16 1setA1 ALA 61 HB3 0.00 -0.00 -0.10 -0.04 1.41 1.27 1setA1 PRO 62 HA 0.00 0.18 0.54 -0.51 4.44 4.65 1setA1 PRO 62 HB2 0.00 -0.12 0.06 -0.04 2.28 2.17 1setA1 PRO 62 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1setA1 PRO 62 HG2 0.00 0.00 0.10 -0.04 2.03 2.09 1setA1 PRO 62 HG3 0.00 0.13 0.08 -0.04 2.03 2.20 1setA1 PRO 62 HD2 0.00 -0.02 0.20 -0.04 3.68 3.82 1setA1 PRO 62 HD3 0.00 0.37 0.34 -0.04 3.65 4.32 1setA1 PRO 63 HA 0.00 0.10 0.26 -0.51 4.44 4.29 1setA1 PRO 63 HB2 0.00 -0.07 0.18 -0.04 2.28 2.35 1setA1 PRO 63 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 1setA1 PRO 63 HG2 0.00 0.05 0.11 -0.04 2.03 2.15 1setA1 PRO 63 HG3 0.00 0.09 0.14 -0.04 2.03 2.22 1setA1 PRO 63 HD2 0.00 0.09 0.14 -0.04 3.68 3.87 1setA1 PRO 63 HD3 0.00 0.21 0.25 -0.04 3.65 4.08 1setA1 GLU 64 H 0.00 0.14 0.09 -0.55 8.60 8.29 1setA1 GLU 64 HA 0.00 0.06 0.43 -0.75 4.29 4.03 1setA1 GLU 64 HB2 0.00 0.01 0.16 -0.04 2.09 2.22 1setA1 GLU 64 HB3 0.00 -0.01 0.15 -0.04 1.99 2.09 1setA1 GLU 64 HG2 0.00 -0.01 -0.11 -0.04 2.34 2.18 1setA1 GLU 64 HG3 0.00 0.01 0.07 -0.04 2.34 2.37 1setA1 GLU 65 H 0.00 0.26 -0.03 -0.55 8.60 8.28 1setA1 GLU 65 HA 0.00 -0.01 0.39 -0.75 4.29 3.92 1setA1 GLU 65 HB2 0.00 0.16 0.07 -0.04 2.09 2.28 1setA1 GLU 65 HB3 0.00 -0.02 0.06 -0.04 1.99 1.99 1setA1 GLU 65 HG2 0.00 -0.07 0.05 -0.04 2.34 2.28 1setA1 GLU 65 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 1setA1 LYS 66 H 0.00 0.38 -0.56 -0.55 8.42 7.68 1setA1 LYS 66 HA 0.00 0.03 0.43 -0.75 4.32 4.03 1setA1 LYS 66 HB2 0.00 0.03 0.08 -0.04 1.87 1.94 1setA1 LYS 66 HB3 0.00 0.27 -0.18 -0.04 1.79 1.84 1setA1 LYS 66 HG2 0.00 -0.04 -0.02 -0.04 1.46 1.36 1setA1 LYS 66 HG3 0.00 0.27 0.06 -0.04 1.46 1.75 1setA1 LYS 66 HD2 0.00 -0.06 -0.36 -0.04 1.69 1.24 1setA1 LYS 66 HD3 0.00 0.03 -0.06 -0.04 1.68 1.60 1setA1 LYS 66 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1setA1 LYS 66 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1setA1 GLU 67 H 0.00 0.45 -0.24 -0.55 8.60 8.26 1setA1 GLU 67 HA 0.00 0.02 0.33 -0.75 4.29 3.89 1setA1 GLU 67 HB2 0.00 0.18 0.19 -0.04 2.09 2.42 1setA1 GLU 67 HB3 0.00 -0.06 0.05 -0.04 1.99 1.93 1setA1 GLU 67 HG2 0.00 -0.04 0.01 -0.04 2.34 2.27 1setA1 GLU 67 HG3 0.00 0.13 0.06 -0.04 2.34 2.49 1setA1 ALA 68 H 0.00 0.37 -0.04 -0.55 8.40 8.18 1setA1 ALA 68 HA 0.00 0.02 0.46 -0.75 4.34 4.07 1setA1 ALA 68 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1setA1 LEU 69 H 0.00 0.47 -0.13 -0.55 8.37 8.17 1setA1 LEU 69 HA 0.00 -0.01 0.49 -0.75 4.35 4.07 1setA1 LEU 69 HB2 0.00 0.16 0.15 -0.04 1.64 1.91 1setA1 LEU 69 HB3 0.00 -0.01 0.06 -0.04 1.64 1.65 1setA1 LEU 69 HG 0.00 -0.03 0.08 -0.04 1.64 1.64 1setA1 LEU 69 HD13 0.00 0.02 -0.06 -0.04 0.93 0.84 1setA1 LEU 69 HD23 0.00 -0.02 0.00 -0.04 0.89 0.83 1setA1 ILE 70 H 0.00 0.61 -0.05 -0.55 8.25 8.25 1setA1 ILE 70 HA 0.00 0.02 0.45 -0.75 4.18 3.89 1setA1 ILE 70 HB 0.00 0.10 0.17 -0.04 1.89 2.12 1setA1 ILE 70 HG12 0.00 -0.05 0.05 -0.04 1.49 1.46 1setA1 ILE 70 HG13 0.00 0.16 0.10 -0.04 1.21 1.43 1setA1 ILE 70 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.73 1setA1 ILE 70 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 1setA1 ALA 71 H 0.00 0.51 -0.22 -0.55 8.40 8.15 1setA1 ALA 71 HA 0.00 -0.00 0.43 -0.75 4.34 4.02 1setA1 ALA 71 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 1setA1 ARG 72 H 0.00 0.60 -0.01 -0.55 8.46 8.50 1setA1 ARG 72 HA 0.00 -0.00 0.51 -0.75 4.34 4.10 1setA1 ARG 72 HB2 0.00 0.02 0.13 -0.04 1.90 2.01 1setA1 ARG 72 HB3 0.00 0.10 0.20 -0.04 1.80 2.06 1setA1 ARG 72 HG2 0.00 -0.00 -0.01 -0.04 1.67 1.62 1setA1 ARG 72 HG3 0.00 -0.01 -0.20 -0.04 1.67 1.43 1setA1 ARG 72 HD2 0.00 -0.07 0.10 -0.04 3.22 3.21 1setA1 ARG 72 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 1setA1 GLY 73 H 0.00 0.73 -0.09 -0.55 8.43 8.52 1setA1 GLY 73 HA2 0.00 -0.02 0.42 -0.51 4.01 3.91 1setA1 GLY 73 HA3 0.00 0.10 0.31 -0.51 4.01 3.91 1setA1 LYS 74 H 0.00 0.54 -0.20 -0.55 8.42 8.21 1setA1 LYS 74 HA 0.00 0.02 0.50 -0.75 4.32 4.09 1setA1 LYS 74 HB2 0.00 0.25 0.21 -0.04 1.87 2.30 1setA1 LYS 74 HB3 0.00 0.03 0.12 -0.04 1.79 1.89 1setA1 LYS 74 HG2 0.00 -0.07 0.09 -0.04 1.46 1.44 1setA1 LYS 74 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 1setA1 LYS 74 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 1setA1 LYS 74 HD3 0.00 0.01 0.00 -0.04 1.68 1.66 1setA1 LYS 74 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1setA1 LYS 74 HE3 0.00 0.03 -0.05 -0.04 2.99 2.93 1setA1 ALA 75 H 0.00 0.64 -0.05 -0.55 8.40 8.44 1setA1 ALA 75 HA 0.00 -0.03 0.44 -0.75 4.34 4.00 1setA1 ALA 75 HB3 0.00 0.04 0.16 -0.04 1.41 1.57 1setA1 LEU 76 H 0.00 0.66 -0.09 -0.55 8.37 8.40 1setA1 LEU 76 HA 0.00 -0.02 0.51 -0.75 4.35 4.08 1setA1 LEU 76 HB2 0.00 0.12 0.15 -0.04 1.64 1.86 1setA1 LEU 76 HB3 0.00 -0.05 0.06 -0.04 1.64 1.61 1setA1 LEU 76 HG 0.00 0.09 0.03 -0.04 1.64 1.72 1setA1 LEU 76 HD13 0.00 -0.02 -0.16 -0.04 0.93 0.71 1setA1 LEU 76 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1setA1 GLY 77 H 0.00 0.38 -0.44 -0.55 8.43 7.83 1setA1 GLY 77 HA2 0.00 -0.01 0.44 -0.51 4.01 3.93 1setA1 GLY 77 HA3 0.00 0.09 0.38 -0.51 4.01 3.97 1setA1 GLU 78 H 0.00 0.57 0.06 -0.55 8.60 8.68 1setA1 GLU 78 HA 0.00 0.02 0.40 -0.75 4.29 3.96 1setA1 GLU 78 HB2 0.00 0.08 0.11 -0.04 2.09 2.25 1setA1 GLU 78 HB3 0.00 -0.05 0.01 -0.04 1.99 1.91 1setA1 GLU 78 HG2 0.00 -0.04 0.03 -0.04 2.34 2.30 1setA1 GLU 78 HG3 0.00 0.04 0.08 -0.04 2.34 2.42 1setA1 GLU 79 H 0.00 0.51 -0.19 -0.55 8.60 8.37 1setA1 GLU 79 HA 0.00 -0.01 0.41 -0.75 4.29 3.94 1setA1 GLU 79 HB2 0.00 0.10 0.15 -0.04 2.09 2.30 1setA1 GLU 79 HB3 0.00 0.08 0.15 -0.04 1.99 2.18 1setA1 GLU 79 HG2 0.00 -0.06 -0.18 -0.04 2.34 2.06 1setA1 GLU 79 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 1setA1 ALA 80 H 0.00 0.66 -0.11 -0.55 8.40 8.40 1setA1 ALA 80 HA 0.00 -0.05 0.40 -0.75 4.34 3.94 1setA1 ALA 80 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 1setA1 LYS 81 H 0.00 0.49 -0.18 -0.55 8.42 8.17 1setA1 LYS 81 HA 0.00 -0.02 0.42 -0.75 4.32 3.97 1setA1 LYS 81 HB2 0.00 0.03 0.13 -0.04 1.87 1.99 1setA1 LYS 81 HB3 0.00 0.17 0.19 -0.04 1.79 2.11 1setA1 LYS 81 HG2 0.00 -0.05 -0.14 -0.04 1.46 1.24 1setA1 LYS 81 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 1setA1 LYS 81 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.60 1setA1 LYS 81 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 1setA1 LYS 81 HE2 0.00 -0.04 0.00 -0.04 2.99 2.91 1setA1 LYS 81 HE3 0.00 0.13 0.06 -0.04 2.99 3.14 1setA1 ARG 82 H 0.00 0.56 -0.08 -0.55 8.46 8.39 1setA1 ARG 82 HA 0.00 -0.00 0.59 -0.75 4.34 4.17 1setA1 ARG 82 HB2 0.00 0.17 0.21 -0.04 1.90 2.24 1setA1 ARG 82 HB3 0.00 -0.08 0.02 -0.04 1.80 1.70 1setA1 ARG 82 HG2 0.00 -0.05 0.05 -0.04 1.67 1.63 1setA1 ARG 82 HG3 0.00 0.08 0.05 -0.04 1.67 1.76 1setA1 ARG 82 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.15 1setA1 ARG 82 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1setA1 LEU 83 H 0.00 0.59 -0.01 -0.55 8.37 8.41 1setA1 LEU 83 HA 0.00 -0.02 0.49 -0.75 4.35 4.07 1setA1 LEU 83 HB2 0.00 0.12 0.20 -0.04 1.64 1.91 1setA1 LEU 83 HB3 0.00 -0.04 0.09 -0.04 1.64 1.64 1setA1 LEU 83 HG 0.00 0.15 -0.00 -0.04 1.64 1.75 1setA1 LEU 83 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.75 1setA1 LEU 83 HD23 0.00 -0.01 0.03 -0.04 0.89 0.86 1setA1 GLU 84 H 0.00 0.61 -0.07 -0.55 8.60 8.60 1setA1 GLU 84 HA 0.00 -0.00 0.46 -0.75 4.29 4.00 1setA1 GLU 84 HB2 0.00 0.14 0.20 -0.04 2.09 2.40 1setA1 GLU 84 HB3 0.00 -0.04 0.02 -0.04 1.99 1.92 1setA1 GLU 84 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 1setA1 GLU 84 HG3 0.00 0.06 0.07 -0.04 2.34 2.43 1setA1 GLU 85 H 0.00 0.46 -0.05 -0.55 8.60 8.47 1setA1 GLU 85 HA 0.00 0.02 0.47 -0.75 4.29 4.03 1setA1 GLU 85 HB2 0.00 0.09 0.15 -0.04 2.09 2.29 1setA1 GLU 85 HB3 0.00 -0.05 0.05 -0.04 1.99 1.95 1setA1 GLU 85 HG2 0.00 -0.04 0.06 -0.04 2.34 2.32 1setA1 GLU 85 HG3 0.00 0.05 0.12 -0.04 2.34 2.47 1setA1 ALA 86 H 0.00 0.44 -0.21 -0.55 8.40 8.09 1setA1 ALA 86 HA 0.00 0.01 0.45 -0.75 4.34 4.05 1setA1 ALA 86 HB3 0.00 0.02 0.13 -0.04 1.41 1.53 1setA1 LEU 87 H 0.00 0.68 0.01 -0.55 8.37 8.52 1setA1 LEU 87 HA 0.00 -0.04 0.36 -0.75 4.35 3.92 1setA1 LEU 87 HB2 0.00 0.24 0.21 -0.04 1.64 2.05 1setA1 LEU 87 HB3 0.00 0.01 -0.04 -0.04 1.64 1.57 1setA1 LEU 87 HG 0.00 -0.06 0.03 -0.04 1.64 1.57 1setA1 LEU 87 HD13 0.00 0.00 -0.09 -0.04 0.93 0.80 1setA1 LEU 87 HD23 0.00 0.01 0.08 -0.04 0.89 0.93 1setA1 ARG 88 H 0.00 0.56 -0.16 -0.55 8.46 8.30 1setA1 ARG 88 HA 0.00 -0.00 0.40 -0.75 4.34 3.98 1setA1 ARG 88 HB2 0.00 0.05 0.14 -0.04 1.90 2.05 1setA1 ARG 88 HB3 0.00 0.09 0.17 -0.04 1.80 2.03 1setA1 ARG 88 HG2 0.00 -0.02 -0.13 -0.04 1.67 1.48 1setA1 ARG 88 HG3 0.00 -0.03 0.04 -0.04 1.67 1.65 1setA1 ARG 88 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 1setA1 ARG 88 HD3 0.00 0.00 0.00 -0.04 3.22 3.18 1setA1 GLU 89 H 0.00 0.53 -0.08 -0.55 8.60 8.51 1setA1 GLU 89 HA 0.00 0.01 0.41 -0.75 4.29 3.96 1setA1 GLU 89 HB2 0.00 0.06 0.19 -0.04 2.09 2.31 1setA1 GLU 89 HB3 0.00 -0.07 0.07 -0.04 1.99 1.96 1setA1 GLU 89 HG2 0.00 0.40 0.18 -0.04 2.34 2.87 1setA1 GLU 89 HG3 0.00 -0.06 0.04 -0.04 2.34 2.28 1setA1 LYS 90 H 0.00 0.73 -0.00 -0.55 8.42 8.59 1setA1 LYS 90 HA 0.00 -0.02 0.29 -0.75 4.32 3.84 1setA1 LYS 90 HB2 0.00 0.08 0.14 -0.04 1.87 2.04 1setA1 LYS 90 HB3 0.00 -0.05 0.07 -0.04 1.79 1.77 1setA1 LYS 90 HG2 0.00 -0.06 0.03 -0.04 1.46 1.38 1setA1 LYS 90 HG3 0.00 0.24 0.14 -0.04 1.46 1.80 1setA1 LYS 90 HD2 0.00 -0.02 -0.08 -0.04 1.69 1.55 1setA1 LYS 90 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 1setA1 LYS 90 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 1setA1 LYS 90 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1setA1 GLU 91 H 0.00 0.72 -0.07 -0.55 8.60 8.71 1setA1 GLU 91 HA -0.00 -0.03 0.37 -0.75 4.29 3.88 1setA1 GLU 91 HB2 0.00 0.43 0.22 -0.04 2.09 2.70 1setA1 GLU 91 HB3 0.00 0.00 0.06 -0.04 1.99 2.01 1setA1 GLU 91 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.30 1setA1 GLU 91 HG3 -0.00 -0.06 0.06 -0.04 2.34 2.30 1setA1 ALA 92 H 0.00 0.48 -0.12 -0.55 8.40 8.22 1setA1 ALA 92 HA 0.00 -0.02 0.40 -0.75 4.34 3.96 1setA1 ALA 92 HB3 0.00 0.04 0.15 -0.04 1.41 1.56 1setA1 ARG 93 H 0.00 0.52 -0.04 -0.55 8.46 8.38 1setA1 ARG 93 HA 0.00 -0.01 0.42 -0.75 4.34 4.01 1setA1 ARG 93 HB2 0.00 0.12 0.15 -0.04 1.90 2.13 1setA1 ARG 93 HB3 0.00 -0.07 0.05 -0.04 1.80 1.75 1setA1 ARG 93 HG2 0.00 -0.05 0.05 -0.04 1.67 1.64 1setA1 ARG 93 HG3 0.00 0.11 0.11 -0.04 1.67 1.85 1setA1 ARG 93 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1setA1 ARG 93 HD3 0.00 -0.05 0.00 -0.04 3.22 3.14 1setA1 LEU 94 H -0.00 0.57 -0.14 -0.55 8.37 8.25 1setA1 LEU 94 HA -0.00 -0.04 0.39 -0.75 4.35 3.95 1setA1 LEU 94 HB2 -0.00 -0.00 0.05 -0.04 1.64 1.64 1setA1 LEU 94 HB3 -0.01 0.15 0.18 -0.04 1.64 1.92 1setA1 LEU 94 HG -0.01 -0.02 -0.14 -0.04 1.64 1.43 1setA1 LEU 94 HD13 -0.01 -0.04 -0.00 -0.04 0.93 0.84 1setA1 LEU 94 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.79 1setA1 GLU 95 H -0.00 0.60 0.04 -0.55 8.60 8.68 1setA1 GLU 95 HA -0.02 -0.00 0.47 -0.75 4.29 3.99 1setA1 GLU 95 HB2 -0.00 0.07 0.14 -0.04 2.09 2.25 1setA1 GLU 95 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 1setA1 GLU 95 HG2 -0.01 0.12 0.00 -0.04 2.34 2.42 1setA1 GLU 95 HG3 -0.00 -0.03 -0.00 -0.04 2.34 2.26 1setA1 ALA 96 H -0.00 0.51 -0.04 -0.55 8.40 8.32 1setA1 ALA 96 HA 0.00 0.02 0.44 -0.75 4.34 4.04 1setA1 ALA 96 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1setA1 LEU 97 H 0.00 0.32 -0.34 -0.55 8.37 7.81 1setA1 LEU 97 HA 0.01 0.06 0.56 -0.75 4.35 4.22 1setA1 LEU 97 HB2 0.00 0.12 0.19 -0.04 1.64 1.91 1setA1 LEU 97 HB3 0.01 -0.10 0.01 -0.04 1.64 1.51 1setA1 LEU 97 HG 0.01 0.20 0.02 -0.04 1.64 1.82 1setA1 LEU 97 HD13 0.01 -0.04 -0.07 -0.04 0.93 0.78 1setA1 LEU 97 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1setA1 LEU 98 H -0.01 0.53 0.04 -0.55 8.37 8.38 1setA1 LEU 98 HA -0.02 -0.04 0.37 -0.75 4.35 3.91 1setA1 LEU 98 HB2 -0.04 0.11 0.21 -0.04 1.64 1.89 1setA1 LEU 98 HB3 -0.06 -0.01 0.06 -0.04 1.64 1.59 1setA1 LEU 98 HG -0.03 0.13 0.08 -0.04 1.64 1.78 1setA1 LEU 98 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.82 1setA1 LEU 98 HD23 -0.06 -0.03 0.01 -0.04 0.89 0.77 1setA1 LEU 99 H -0.01 0.36 -0.28 -0.55 8.37 7.88 1setA1 LEU 99 HA -0.07 0.14 0.48 -0.75 4.35 4.16 1setA1 LEU 99 HB2 0.00 0.12 0.09 -0.04 1.64 1.81 1setA1 LEU 99 HB3 0.01 -0.03 0.14 -0.04 1.64 1.71 1setA1 LEU 99 HG -0.04 0.08 0.07 -0.04 1.64 1.71 1setA1 LEU 99 HD13 0.00 -0.04 -0.02 -0.04 0.93 0.83 1setA1 LEU 99 HD23 -0.10 0.02 0.04 -0.04 0.89 0.81 1setA1 GLN 100 H 0.05 0.34 -0.52 -0.55 8.47 7.79 1setA1 GLN 100 HA 0.13 0.17 0.83 -0.75 4.36 4.73 1setA1 GLN 100 HB2 0.05 0.13 0.03 -0.04 2.15 2.31 1setA1 GLN 100 HB3 0.05 -0.10 0.04 -0.04 2.02 1.97 1setA1 GLN 100 HG2 0.04 -0.04 -0.05 -0.04 2.40 2.30 1setA1 GLN 100 HG3 0.04 0.03 -0.19 -0.04 2.39 2.23 1setA1 GLN 100 HE21 0.01 -0.12 -0.02 -0.04 6.97 6.80 1setA1 GLN 100 HE22 0.02 0.36 0.05 -0.04 7.69 8.08 1setA1 VAL 101 H 0.11 0.29 -0.12 -0.55 8.24 7.96 1setA1 VAL 101 HA 0.12 0.02 0.50 -0.75 4.13 4.01 1setA1 VAL 101 HB 0.08 0.03 0.10 -0.04 2.12 2.30 1setA1 VAL 101 HG13 0.03 0.01 -0.07 -0.04 0.97 0.91 1setA1 VAL 101 HG23 0.01 -0.03 0.02 -0.04 0.95 0.91 1setA1 PRO 102 HA 0.03 0.15 0.51 -0.51 4.44 4.63 1setA1 PRO 102 HB2 -0.02 0.22 -0.01 -0.04 2.28 2.43 1setA1 PRO 102 HB3 0.00 -0.04 0.05 -0.04 2.02 1.99 1setA1 PRO 102 HG2 0.13 -0.06 -0.18 -0.04 2.03 1.88 1setA1 PRO 102 HG3 0.05 -0.01 -0.10 -0.04 2.03 1.93 1setA1 PRO 102 HD2 0.15 -0.07 0.20 -0.04 3.68 3.93 1setA1 PRO 102 HD3 0.10 0.30 0.24 -0.04 3.65 4.25 1setA1 LEU 103 H -0.33 0.62 0.20 -0.55 8.37 8.32 1setA1 LEU 103 HA 0.25 -0.02 0.54 -0.75 4.35 4.37 1setA1 LEU 103 HB2 -0.18 -0.02 0.01 -0.04 1.64 1.40 1setA1 LEU 103 HB3 -0.18 0.14 -0.21 -0.04 1.64 1.35 1setA1 LEU 103 HG 0.18 0.16 -0.12 -0.04 1.64 1.82 1setA1 LEU 103 HD13 0.20 -0.06 0.01 -0.04 0.93 1.05 1setA1 LEU 103 HD23 0.08 -0.01 -0.30 -0.04 0.89 0.62 1setA1 PRO 104 HA -0.03 0.09 0.58 -0.51 4.44 4.57 1setA1 PRO 104 HB2 0.14 -0.07 0.04 -0.04 2.28 2.34 1setA1 PRO 104 HB3 -0.05 0.02 0.06 -0.04 2.02 2.01 1setA1 PRO 104 HG2 -0.38 -0.09 -0.01 -0.04 2.03 1.51 1setA1 PRO 104 HG3 -0.38 0.06 -0.10 -0.04 2.03 1.57 1setA1 PRO 104 HD2 0.10 -0.01 0.16 -0.04 3.68 3.89 1setA1 PRO 104 HD3 0.15 0.20 0.12 -0.04 3.65 4.08 1setA1 PRO 105 HA -0.07 0.23 0.66 -0.51 4.44 4.75 1setA1 PRO 105 HB2 -0.16 0.07 -0.02 -0.04 2.28 2.14 1setA1 PRO 105 HB3 -0.08 0.06 0.08 -0.04 2.02 2.05 1setA1 PRO 105 HG2 -0.11 -0.07 0.04 -0.04 2.03 1.85 1setA1 PRO 105 HG3 -0.08 -0.01 0.02 -0.04 2.03 1.92 1setA1 PRO 105 HD2 -0.05 -0.08 0.26 -0.04 3.68 3.77 1setA1 PRO 105 HD3 -0.05 0.34 0.14 -0.04 3.65 4.04 1setA1 TRP 106 H -0.38 0.68 0.31 -0.55 7.97 8.03 1setA1 TRP 106 HA -1.89 0.04 0.45 -0.75 4.62 2.47 1setA1 TRP 106 HB2 -1.37 -0.08 0.08 -0.04 3.23 1.81 1setA1 TRP 106 HB3 -2.20 0.09 0.06 -0.04 3.23 1.14 1setA1 TRP 106 HD1 -0.46 0.21 0.18 -0.04 7.22 7.10 1setA1 TRP 106 HE1 -0.21 0.07 -0.13 -0.04 10.20 9.89 1setA1 TRP 106 HE3 -0.20 0.03 -0.03 -0.04 7.59 7.35 1setA1 TRP 106 HZ2 -0.11 0.08 -0.12 -0.04 7.44 7.26 1setA1 TRP 106 HZ3 -0.07 0.01 -0.03 -0.04 7.13 6.99 1setA1 TRP 106 HH2 -0.07 0.03 -0.04 -0.04 7.19 7.07 1setA1 PRO 107 HA -0.36 0.13 0.35 -0.51 4.44 4.05 1setA1 PRO 107 HB2 -0.24 0.02 0.02 -0.04 2.28 2.03 1setA1 PRO 107 HB3 -0.15 0.02 0.12 -0.04 2.02 1.98 1setA1 PRO 107 HG2 -0.15 -0.03 0.08 -0.04 2.03 1.88 1setA1 PRO 107 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 1setA1 PRO 107 HD2 -0.20 0.03 0.23 -0.04 3.68 3.69 1setA1 PRO 107 HD3 -0.09 0.17 0.19 -0.04 3.65 3.88 1setA1 GLY 108 H -2.05 0.02 -0.27 -0.55 8.43 5.59 1setA1 GLY 108 HA2 -0.73 0.10 0.46 -0.51 4.01 3.32 1setA1 GLY 108 HA3 -1.70 -0.07 0.26 -0.51 4.01 1.99 1setA1 ALA 109 H -0.98 0.47 -0.34 -0.55 8.40 6.99 1setA1 ALA 109 HA -0.09 0.04 0.46 -0.75 4.34 3.99 1setA1 ALA 109 HB3 -0.09 0.01 0.06 -0.04 1.41 1.35 1setA1 PRO 110 HA -0.11 -0.00 0.48 -0.51 4.44 4.30 1setA1 PRO 110 HB2 -0.05 0.04 -0.12 -0.04 2.28 2.11 1setA1 PRO 110 HB3 -0.06 0.02 0.10 -0.04 2.02 2.04 1setA1 PRO 110 HG2 -0.02 -0.14 -0.29 -0.04 2.03 1.54 1setA1 PRO 110 HG3 -0.01 0.05 0.02 -0.04 2.03 2.05 1setA1 PRO 110 HD2 -0.00 0.08 0.10 -0.04 3.68 3.81 1setA1 PRO 110 HD3 -0.06 0.16 0.15 -0.04 3.65 3.86 1setA1 VAL 111 H -0.08 0.13 0.19 -0.55 8.24 7.93 1setA1 VAL 111 HA -0.07 0.07 0.88 -0.75 4.13 4.25 1setA1 VAL 111 HB -0.07 -0.04 0.19 -0.04 2.12 2.16 1setA1 VAL 111 HG13 -0.06 -0.01 -0.01 -0.04 0.97 0.86 1setA1 VAL 111 HG23 -0.11 0.03 0.01 -0.04 0.95 0.85 1setA1 GLY 112 H -0.04 0.26 0.30 -0.55 8.43 8.40 1setA1 GLY 112 HA2 -0.03 0.04 0.29 -0.51 4.01 3.80 1setA1 GLY 112 HA3 -0.03 0.18 0.88 -0.51 4.01 4.53 1setA1 GLY 113 H -0.01 0.09 0.09 -0.55 8.43 8.05 1setA1 GLY 113 HA2 -0.01 0.23 0.46 -0.51 4.01 4.18 1setA1 GLY 113 HA3 -0.00 0.05 0.30 -0.51 4.01 3.85 1setA1 GLU 114 H 0.00 0.25 0.06 -0.55 8.60 8.36 1setA1 GLU 114 HA 0.01 0.06 0.26 -0.75 4.29 3.86 1setA1 GLU 114 HB2 0.01 0.07 0.14 -0.04 2.09 2.26 1setA1 GLU 114 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 1setA1 GLU 114 HG2 0.01 0.03 -0.10 -0.04 2.34 2.23 1setA1 GLU 114 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1setA1 GLU 115 H -0.00 -0.01 -0.45 -0.55 8.60 7.59 1setA1 GLU 115 HA 0.00 0.09 0.34 -0.75 4.29 3.97 1setA1 GLU 115 HB2 -0.00 0.05 0.03 -0.04 2.09 2.12 1setA1 GLU 115 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.95 1setA1 GLU 115 HG2 -0.01 0.11 -0.13 -0.04 2.34 2.26 1setA1 GLU 115 HG3 -0.01 0.03 -0.05 -0.04 2.34 2.27 1setA1 ALA 116 H -0.01 0.55 -0.20 -0.55 8.40 8.19 1setA1 ALA 116 HA -0.02 0.13 0.53 -0.75 4.34 4.23 1setA1 ALA 116 HB3 -0.02 -0.01 -0.13 -0.04 1.41 1.20 1setA1 ASN 117 H -0.00 0.32 -0.46 -0.55 8.53 7.84 1setA1 ASN 117 HA 0.00 0.07 0.33 -0.75 4.76 4.41 1setA1 ASN 117 HB2 0.00 0.08 0.06 -0.04 2.88 2.99 1setA1 ASN 117 HB3 0.01 -0.02 -0.14 -0.04 2.79 2.60 1setA1 ASN 117 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.92 1setA1 ASN 117 HD22 0.01 0.00 -0.06 -0.04 7.74 7.66 1setA1 ARG 118 H 0.01 0.45 0.34 -0.55 8.46 8.71 1setA1 ARG 118 HA -0.01 0.27 0.95 -0.75 4.34 4.79 1setA1 ARG 118 HB2 0.01 -0.06 0.12 -0.04 1.90 1.93 1setA1 ARG 118 HB3 -0.01 0.09 -0.13 -0.04 1.80 1.71 1setA1 ARG 118 HG2 -0.02 -0.04 -0.01 -0.04 1.67 1.56 1setA1 ARG 118 HG3 -0.02 0.18 -0.13 -0.04 1.67 1.67 1setA1 ARG 118 HD2 -0.04 -0.02 0.02 -0.04 3.22 3.14 1setA1 ARG 118 HD3 -0.02 0.00 0.06 -0.04 3.22 3.22 1setA1 GLU 119 H -0.02 0.17 0.20 -0.55 8.60 8.39 1setA1 GLU 119 HA -0.03 0.15 0.68 -0.75 4.29 4.34 1setA1 GLU 119 HB2 -0.07 -0.00 0.06 -0.04 2.09 2.04 1setA1 GLU 119 HB3 -0.05 -0.01 0.11 -0.04 1.99 2.00 1setA1 GLU 119 HG2 -0.08 -0.05 -0.39 -0.04 2.34 1.78 1setA1 GLU 119 HG3 -0.12 0.05 -0.02 -0.04 2.34 2.21 1setA1 ILE 120 H -0.01 0.62 0.42 -0.55 8.25 8.73 1setA1 ILE 120 HA 0.01 0.09 0.52 -0.75 4.18 4.04 1setA1 ILE 120 HB 0.02 -0.06 0.10 -0.04 1.89 1.92 1setA1 ILE 120 HG12 0.06 0.03 -0.03 -0.04 1.49 1.51 1setA1 ILE 120 HG13 0.04 0.02 -0.03 -0.04 1.21 1.20 1setA1 ILE 120 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 1setA1 ILE 120 HD13 0.07 -0.02 -0.11 -0.04 0.88 0.78 1setA1 LYS 121 H -0.04 0.23 0.32 -0.55 8.42 8.38 1setA1 LYS 121 HA -0.05 0.14 0.47 -0.75 4.32 4.12 1setA1 LYS 121 HB2 -0.05 0.04 0.10 -0.04 1.87 1.93 1setA1 LYS 121 HB3 -0.02 0.15 -0.08 -0.04 1.79 1.80 1setA1 LYS 121 HG2 0.01 -0.06 -0.16 -0.04 1.46 1.20 1setA1 LYS 121 HG3 -0.02 -0.06 -0.24 -0.04 1.46 1.09 1setA1 LYS 121 HD2 -0.03 0.06 -0.11 -0.04 1.69 1.57 1setA1 LYS 121 HD3 0.00 0.01 -0.08 -0.04 1.68 1.56 1setA1 LYS 121 HE2 0.05 -0.02 -0.10 -0.04 2.99 2.87 1setA1 LYS 121 HE3 0.05 -0.02 -0.16 -0.04 2.99 2.82 1setA1 ARG 122 H -0.10 0.34 0.24 -0.55 8.46 8.38 1setA1 ARG 122 HA -0.21 0.13 1.09 -0.75 4.34 4.60 1setA1 ARG 122 HB2 -0.17 0.20 0.09 -0.04 1.90 1.97 1setA1 ARG 122 HB3 -0.23 -0.07 -0.03 -0.04 1.80 1.43 1setA1 ARG 122 HG2 -0.10 -0.09 0.02 -0.04 1.67 1.46 1setA1 ARG 122 HG3 -0.10 0.02 -0.14 -0.04 1.67 1.41 1setA1 ARG 122 HD2 -0.06 -0.04 -0.06 -0.04 3.22 3.02 1setA1 ARG 122 HD3 -0.04 0.11 -0.09 -0.04 3.22 3.17 1setA1 VAL 123 H -0.44 0.81 0.40 -0.55 8.24 8.45 1setA1 VAL 123 HA -0.19 0.07 0.83 -0.75 4.13 4.08 1setA1 VAL 123 HB -1.25 0.01 0.10 -0.04 2.12 0.94 1setA1 VAL 123 HG13 -0.13 0.00 -0.04 -0.04 0.97 0.76 1setA1 VAL 123 HG23 -0.17 -0.02 -0.18 -0.04 0.95 0.54 1setA1 GLY 124 H -0.11 0.06 0.09 -0.55 8.43 7.92 1setA1 GLY 124 HA2 -0.06 -0.04 0.38 -0.51 4.01 3.78 1setA1 GLY 124 HA3 -0.07 0.14 0.43 -0.51 4.01 4.00 1setA1 GLY 125 H -0.05 0.09 0.12 -0.55 8.43 8.04 1setA1 GLY 125 HA2 -0.10 0.16 0.67 -0.51 4.01 4.23 1setA1 GLY 125 HA3 -0.08 0.00 0.28 -0.51 4.01 3.70 1setA1 PRO 126 HA -0.17 0.12 0.59 -0.51 4.44 4.46 1setA1 PRO 126 HB2 -0.21 -0.01 0.04 -0.04 2.28 2.06 1setA1 PRO 126 HB3 -0.43 0.03 0.05 -0.04 2.02 1.63 1setA1 PRO 126 HG2 -0.46 0.00 0.02 -0.04 2.03 1.55 1setA1 PRO 126 HG3 -0.99 0.03 -0.01 -0.04 2.03 1.01 1setA1 PRO 126 HD2 -0.17 0.05 0.19 -0.04 3.68 3.70 1setA1 PRO 126 HD3 -0.18 0.20 0.15 -0.04 3.65 3.77 1setA1 PRO 127 HA -0.24 0.00 0.47 -0.51 4.44 4.17 1setA1 PRO 127 HB2 -0.93 0.04 0.03 -0.04 2.28 1.39 1setA1 PRO 127 HB3 -0.18 0.14 0.21 -0.04 2.02 2.14 1setA1 PRO 127 HG2 0.02 -0.05 0.08 -0.04 2.03 2.04 1setA1 PRO 127 HG3 0.11 0.07 0.14 -0.04 2.03 2.31 1setA1 PRO 127 HD2 0.21 -0.01 0.22 -0.04 3.68 4.06 1setA1 PRO 127 HD3 0.05 0.21 0.27 -0.04 3.65 4.14 1setA1 GLU 128 H -0.35 0.16 0.19 -0.55 8.60 8.05 1setA1 GLU 128 HA -0.20 0.14 0.78 -0.75 4.29 4.25 1setA1 GLU 128 HB2 -0.15 0.01 0.12 -0.04 2.09 2.03 1setA1 GLU 128 HB3 -0.14 -0.04 0.08 -0.04 1.99 1.85 1setA1 GLU 128 HG2 -0.08 0.03 0.04 -0.04 2.34 2.29 1setA1 GLU 128 HG3 -0.09 0.03 0.01 -0.04 2.34 2.25 1setA1 PHE 129 H -0.06 0.20 0.16 -0.55 8.34 8.08 1setA1 PHE 129 HA -0.25 0.22 1.09 -0.75 4.62 4.93 1setA1 PHE 129 HB2 -0.36 0.04 0.18 -0.04 3.15 2.97 1setA1 PHE 129 HB3 -1.09 -0.03 0.03 -0.04 3.06 1.92 1setA1 PHE 129 HD2 -0.27 -0.04 -0.03 -0.04 7.28 6.90 1setA1 PHE 129 HE2 0.01 0.07 -0.04 -0.04 7.38 7.38 1setA1 PHE 129 HZ 0.00 0.19 0.13 -0.04 7.32 7.60 1setA1 SER 130 H 0.07 0.16 0.13 -0.55 8.46 8.28 1setA1 SER 130 HA 0.05 0.12 0.58 -0.75 4.49 4.49 1setA1 SER 130 HB2 0.14 -0.01 0.20 -0.04 3.95 4.23 1setA1 SER 130 HB3 0.11 0.01 0.11 -0.04 3.93 4.11 1setA1 PHE 131 H -0.28 0.36 -0.55 -0.55 8.34 7.31 1setA1 PHE 131 HA 0.02 0.11 0.63 -0.75 4.62 4.63 1setA1 PHE 131 HB2 -0.01 0.08 0.01 -0.04 3.15 3.19 1setA1 PHE 131 HB3 0.02 0.02 -0.29 -0.04 3.06 2.77 1setA1 PHE 131 HD2 -0.01 0.10 -0.40 -0.04 7.28 6.93 1setA1 PHE 131 HE2 -0.05 -0.04 -0.16 -0.04 7.38 7.08 1setA1 PHE 131 HZ 0.01 0.22 -0.49 -0.04 7.32 7.01 1setA1 PRO 132 HA -0.05 0.16 0.69 -0.51 4.44 4.73 1setA1 PRO 132 HB2 0.03 0.00 0.06 -0.04 2.28 2.33 1setA1 PRO 132 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1setA1 PRO 132 HG2 0.04 0.01 0.07 -0.04 2.03 2.11 1setA1 PRO 132 HG3 0.04 0.04 0.02 -0.04 2.03 2.09 1setA1 PRO 132 HD2 0.17 0.10 0.17 -0.04 3.68 4.07 1setA1 PRO 132 HD3 0.14 0.10 0.19 -0.04 3.65 4.04 1setA1 PRO 133 HA -0.19 0.01 0.37 -0.51 4.44 4.11 1setA1 PRO 133 HB2 -0.47 0.10 -0.00 -0.04 2.28 1.87 1setA1 PRO 133 HB3 -1.65 0.06 0.07 -0.04 2.02 0.46 1setA1 PRO 133 HG2 -0.13 -0.04 0.04 -0.04 2.03 1.86 1setA1 PRO 133 HG3 -0.08 0.06 0.05 -0.04 2.03 2.01 1setA1 PRO 133 HD2 -0.10 0.02 0.26 -0.04 3.68 3.82 1setA1 PRO 133 HD3 -0.28 0.25 0.25 -0.04 3.65 3.83 1setA1 LEU 134 H -0.04 0.11 0.14 -0.55 8.37 8.05 1setA1 LEU 134 HA -0.05 0.12 0.71 -0.75 4.35 4.37 1setA1 LEU 134 HB2 -0.05 0.00 -0.01 -0.04 1.64 1.55 1setA1 LEU 134 HB3 -0.06 -0.14 0.10 -0.04 1.64 1.51 1setA1 LEU 134 HG -0.03 0.05 0.04 -0.04 1.64 1.66 1setA1 LEU 134 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 1setA1 LEU 134 HD23 -0.02 0.03 -0.08 -0.04 0.89 0.78 1setA1 ASP 135 H -0.07 0.06 0.14 -0.55 8.40 7.99 1setA1 ASP 135 HA -0.05 0.29 0.89 -0.75 4.63 5.00 1setA1 ASP 135 HB2 -0.06 -0.04 0.15 -0.04 2.71 2.72 1setA1 ASP 135 HB3 -0.06 0.17 0.10 -0.04 2.70 2.87 1setA1 HIS 136 H 0.05 0.19 0.15 -0.55 8.41 8.26 1setA1 HIS 136 HA -0.06 0.15 -0.02 -0.75 4.63 3.94 1setA1 HIS 136 HB2 -0.09 0.05 0.10 -0.04 3.26 3.27 1setA1 HIS 136 HB3 -0.08 0.20 0.22 -0.04 3.20 3.48 1setA1 HIS 136 HD2 -0.21 0.04 -0.14 -0.04 6.97 6.62 1setA1 HIS 136 HE1 -0.10 0.13 0.03 -0.04 7.75 7.77 1setA1 VAL 137 H -0.59 0.10 -0.17 -0.55 8.24 7.03 1setA1 VAL 137 HA -0.71 0.10 0.60 -0.75 4.13 3.37 1setA1 VAL 137 HB -0.26 0.01 0.07 -0.04 2.12 1.90 1setA1 VAL 137 HG13 -0.02 0.02 -0.06 -0.04 0.97 0.86 1setA1 VAL 137 HG23 -0.55 -0.00 -0.04 -0.04 0.95 0.33 1setA1 ALA 138 H -0.17 0.14 -0.16 -0.55 8.40 7.66 1setA1 ALA 138 HA -0.08 0.06 0.35 -0.75 4.34 3.92 1setA1 ALA 138 HB3 -0.07 0.04 0.10 -0.04 1.41 1.43 1setA1 LEU 139 H -0.10 0.42 -0.18 -0.55 8.37 7.97 1setA1 LEU 139 HA -0.13 0.12 0.46 -0.75 4.35 4.04 1setA1 LEU 139 HB2 0.04 -0.01 0.00 -0.04 1.64 1.64 1setA1 LEU 139 HB3 0.12 0.06 -0.03 -0.04 1.64 1.75 1setA1 LEU 139 HG -0.03 -0.10 -0.12 -0.04 1.64 1.36 1setA1 LEU 139 HD13 0.06 0.00 -0.32 -0.04 0.93 0.63 1setA1 LEU 139 HD23 0.01 0.03 -0.05 -0.04 0.89 0.83 1setA1 MET 140 H -0.20 0.31 -0.43 -0.55 8.47 7.61 1setA1 MET 140 HA 0.07 0.05 0.35 -0.75 4.52 4.24 1setA1 MET 140 HB2 -0.79 0.09 0.17 -0.04 2.15 1.58 1setA1 MET 140 HB3 -0.68 -0.11 -0.08 -0.04 2.03 1.12 1setA1 MET 140 HG2 0.22 -0.02 -0.07 -0.04 2.63 2.71 1setA1 MET 140 HG3 -0.08 0.25 0.05 -0.04 2.56 2.74 1setA1 MET 140 HE3 -0.97 -0.01 -0.08 -0.04 2.10 0.99 1setA1 GLU 141 H -0.15 0.54 -0.06 -0.55 8.60 8.39 1setA1 GLU 141 HA 0.21 -0.00 0.45 -0.75 4.29 4.19 1setA1 GLU 141 HB2 -0.01 0.05 0.21 -0.04 2.09 2.29 1setA1 GLU 141 HB3 0.05 0.00 0.02 -0.04 1.99 2.03 1setA1 GLU 141 HG2 0.17 0.10 0.05 -0.04 2.34 2.62 1setA1 GLU 141 HG3 0.11 -0.05 -0.03 -0.04 2.34 2.33 1setA1 LYS 142 H -0.13 0.60 -0.09 -0.55 8.42 8.25 1setA1 LYS 142 HA -0.10 0.01 0.40 -0.75 4.32 3.88 1setA1 LYS 142 HB2 -0.11 -0.06 0.12 -0.04 1.87 1.78 1setA1 LYS 142 HB3 -0.19 0.09 0.20 -0.04 1.79 1.85 1setA1 LYS 142 HG2 -0.21 0.05 -0.18 -0.04 1.46 1.09 1setA1 LYS 142 HG3 -0.13 -0.06 0.01 -0.04 1.46 1.25 1setA1 LYS 142 HD2 -0.10 -0.06 -0.01 -0.04 1.69 1.47 1setA1 LYS 142 HD3 -0.14 0.01 -0.00 -0.04 1.68 1.50 1setA1 LYS 142 HE2 -0.13 0.17 -0.07 -0.04 2.99 2.93 1setA1 LYS 142 HE3 -0.10 -0.06 -0.02 -0.04 2.99 2.77 1setA1 ASN 143 H -0.45 0.42 -0.19 -0.55 8.53 7.77 1setA1 ASN 143 HA -0.46 0.11 0.65 -0.75 4.76 4.31 1setA1 ASN 143 HB2 -1.81 0.11 0.12 -0.04 2.88 1.25 1setA1 ASN 143 HB3 -2.06 -0.14 0.07 -0.04 2.79 0.63 1setA1 ASN 143 HD21 -0.43 0.61 0.21 -0.04 7.03 7.37 1setA1 ASN 143 HD22 -0.76 0.47 0.23 -0.04 7.74 7.64 1setA1 GLY 144 H -0.17 0.28 -0.46 -0.55 8.43 7.54 1setA1 GLY 144 HA2 0.06 0.03 0.38 -0.51 4.01 3.98 1setA1 GLY 144 HA3 -0.02 0.12 0.55 -0.51 4.01 4.16 1setA1 TRP 145 H 0.12 0.50 0.10 -0.55 7.97 8.14 1setA1 TRP 145 HA 0.10 0.19 0.63 -0.75 4.62 4.79 1setA1 TRP 145 HB2 -0.01 0.01 0.10 -0.04 3.23 3.28 1setA1 TRP 145 HB3 0.06 -0.11 0.19 -0.04 3.23 3.32 1setA1 TRP 145 HD1 0.05 0.08 -0.12 -0.04 7.22 7.18 1setA1 TRP 145 HE1 0.01 0.41 0.01 -0.04 10.20 10.59 1setA1 TRP 145 HE3 -0.04 -0.08 -0.18 -0.04 7.59 7.25 1setA1 TRP 145 HZ2 -0.02 -0.02 -0.62 -0.04 7.44 6.74 1setA1 TRP 145 HZ3 -0.02 -0.01 -0.12 -0.04 7.13 6.94 1setA1 TRP 145 HH2 -0.02 -0.04 -0.05 -0.04 7.19 7.04 1setA1 TRP 146 H 0.59 0.32 -0.04 -0.55 7.97 8.29 1setA1 TRP 146 HA 0.16 0.15 0.88 -0.75 4.62 5.05 1setA1 TRP 146 HB2 0.15 0.02 0.20 -0.04 3.23 3.56 1setA1 TRP 146 HB3 0.18 -0.00 -0.09 -0.04 3.23 3.27 1setA1 TRP 146 HD1 0.07 0.05 -0.12 -0.04 7.22 7.18 1setA1 TRP 146 HE1 0.02 0.03 -0.09 -0.04 10.20 10.12 1setA1 TRP 146 HE3 0.14 0.01 -0.03 -0.04 7.59 7.67 1setA1 TRP 146 HZ2 0.00 0.02 0.00 -0.04 7.44 7.43 1setA1 TRP 146 HZ3 0.07 0.00 0.03 -0.04 7.13 7.19 1setA1 TRP 146 HH2 0.01 -0.06 0.05 -0.04 7.19 7.14 1setA1 GLU 147 H 0.15 0.45 0.19 -0.55 8.60 8.85 1setA1 GLU 147 HA -0.06 0.24 0.87 -0.75 4.29 4.58 1setA1 GLU 147 HB2 0.07 0.08 -0.23 -0.04 2.09 1.96 1setA1 GLU 147 HB3 0.02 -0.02 0.12 -0.04 1.99 2.06 1setA1 GLU 147 HG2 0.01 0.07 -0.05 -0.04 2.34 2.34 1setA1 GLU 147 HG3 -0.04 -0.17 -0.05 -0.04 2.34 2.04 1setA1 PRO 148 HA -0.62 0.05 0.33 -0.51 4.44 3.68 1setA1 PRO 148 HB2 -0.20 0.05 0.02 -0.04 2.28 2.11 1setA1 PRO 148 HB3 -0.36 0.03 0.10 -0.04 2.02 1.76 1setA1 PRO 148 HG2 -0.14 0.09 0.06 -0.04 2.03 2.00 1setA1 PRO 148 HG3 -0.73 0.01 0.02 -0.04 2.03 1.29 1setA1 PRO 148 HD2 -0.16 0.11 0.18 -0.04 3.68 3.77 1setA1 PRO 148 HD3 -0.28 0.35 0.05 -0.04 3.65 3.73 1setA1 ARG 149 H -0.12 0.13 -0.38 -0.55 8.46 7.53 1setA1 ARG 149 HA -0.07 0.08 0.30 -0.75 4.34 3.90 1setA1 ARG 149 HB2 -0.04 0.02 0.00 -0.04 1.90 1.84 1setA1 ARG 149 HB3 -0.03 0.02 0.04 -0.04 1.80 1.79 1setA1 ARG 149 HG2 -0.03 0.03 0.02 -0.04 1.67 1.64 1setA1 ARG 149 HG3 -0.05 -0.04 0.00 -0.04 1.67 1.54 1setA1 ARG 149 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 1setA1 ARG 149 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.17 1setA1 ILE 150 H -0.10 0.47 -0.36 -0.55 8.25 7.70 1setA1 ILE 150 HA -0.02 0.02 0.34 -0.75 4.18 3.77 1setA1 ILE 150 HB -0.04 0.03 0.05 -0.04 1.89 1.89 1setA1 ILE 150 HG12 -0.00 0.08 -0.17 -0.04 1.49 1.35 1setA1 ILE 150 HG13 0.01 -0.02 -0.07 -0.04 1.21 1.09 1setA1 ILE 150 HG23 -0.07 0.01 -0.22 -0.04 0.93 0.62 1setA1 ILE 150 HD13 -0.00 -0.00 0.02 -0.04 0.88 0.85 1setA1 SER 151 H -0.08 0.39 -0.25 -0.55 8.46 7.98 1setA1 SER 151 HA 0.02 0.31 0.24 -0.75 4.49 4.31 1setA1 SER 151 HB2 -0.03 0.01 -0.02 -0.04 3.95 3.88 1setA1 SER 151 HB3 0.01 -0.04 -0.02 -0.04 3.93 3.84 1setA1 GLN 152 H -0.02 0.43 -0.26 -0.55 8.47 8.07 1setA1 GLN 152 HA 0.00 0.08 0.49 -0.75 4.36 4.18 1setA1 GLN 152 HB2 -0.01 0.03 -0.03 -0.04 2.15 2.10 1setA1 GLN 152 HB3 -0.01 -0.03 0.08 -0.04 2.02 2.03 1setA1 GLN 152 HG2 -0.03 0.16 0.14 -0.04 2.40 2.63 1setA1 GLN 152 HG3 -0.02 -0.04 0.03 -0.04 2.39 2.33 1setA1 GLN 152 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.84 1setA1 GLN 152 HE22 -0.01 0.04 -0.03 -0.04 7.69 7.65 1setA1 VAL 153 H -0.00 0.24 -0.09 -0.55 8.24 7.84 1setA1 VAL 153 HA 0.00 0.06 0.57 -0.75 4.13 4.01 1setA1 VAL 153 HB 0.01 0.05 0.17 -0.04 2.12 2.31 1setA1 VAL 153 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.85 1setA1 VAL 153 HG23 -0.00 0.00 -0.01 -0.04 0.95 0.89 1setA1 SER 154 H 0.03 0.60 0.07 -0.55 8.46 8.61 1setA1 SER 154 HA 0.04 0.20 0.88 -0.75 4.49 4.86 1setA1 SER 154 HB2 0.07 0.03 -0.04 -0.04 3.95 3.96 1setA1 SER 154 HB3 0.11 -0.01 0.03 -0.04 3.93 4.02 1setA1 GLY 155 H 0.05 0.35 -0.07 -0.55 8.43 8.21 1setA1 GLY 155 HA2 0.07 0.02 0.37 -0.51 4.01 3.95 1setA1 GLY 155 HA3 0.12 0.16 0.79 -0.51 4.01 4.57 1setA1 SER 156 H 0.15 0.11 0.17 -0.55 8.46 8.34 1setA1 SER 156 HA 0.12 0.01 0.49 -0.75 4.49 4.35 1setA1 SER 156 HB2 0.33 0.01 0.07 -0.04 3.95 4.32 1setA1 SER 156 HB3 0.21 -0.01 0.11 -0.04 3.93 4.19 1setA1 ARG 157 H 0.09 0.07 0.20 -0.55 8.46 8.27 1setA1 ARG 157 HA 0.02 0.05 0.33 -0.75 4.34 3.98 1setA1 ARG 157 HB2 -0.40 0.30 0.20 -0.04 1.90 1.96 1setA1 ARG 157 HB3 -0.35 -0.12 0.32 -0.04 1.80 1.60 1setA1 ARG 157 HG2 -0.10 0.03 0.09 -0.04 1.67 1.64 1setA1 ARG 157 HG3 0.11 -0.12 -0.20 -0.04 1.67 1.42 1setA1 ARG 157 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 1setA1 ARG 157 HD3 -0.24 0.01 -0.11 -0.04 3.22 2.83 1setA1 SER 158 H 0.11 0.08 0.05 -0.55 8.46 8.15 1setA1 SER 158 HA 0.19 0.14 0.63 -0.75 4.49 4.70 1setA1 SER 158 HB2 0.08 -0.05 -0.17 -0.04 3.95 3.77 1setA1 SER 158 HB3 0.09 -0.02 -0.07 -0.04 3.93 3.89 1setA1 TYR 159 H 0.07 0.41 0.22 -0.55 8.29 8.43 1setA1 TYR 159 HA 0.13 0.06 0.40 -0.75 4.56 4.40 1setA1 TYR 159 HB2 0.29 -0.07 0.03 -0.04 3.06 3.27 1setA1 TYR 159 HB3 0.18 0.11 -0.18 -0.04 2.98 3.05 1setA1 TYR 159 HD2 0.14 -0.03 -0.14 -0.04 7.15 7.09 1setA1 TYR 159 HE2 0.10 0.20 0.06 -0.04 6.85 7.17 1setA1 ALA 160 H 0.26 0.27 0.10 -0.55 8.40 8.49 1setA1 ALA 160 HA -0.07 0.17 0.61 -0.75 4.34 4.30 1setA1 ALA 160 HB3 0.02 0.01 0.09 -0.04 1.41 1.48 1setA1 LEU 161 H 0.10 0.21 0.14 -0.55 8.37 8.28 1setA1 LEU 161 HA 0.32 0.23 0.94 -0.75 4.35 5.08 1setA1 LEU 161 HB2 0.23 -0.04 0.06 -0.04 1.64 1.85 1setA1 LEU 161 HB3 0.16 -0.00 -0.16 -0.04 1.64 1.59 1setA1 LEU 161 HG 0.19 0.08 -0.02 -0.04 1.64 1.85 1setA1 LEU 161 HD13 0.48 -0.01 -0.12 -0.04 0.93 1.24 1setA1 LEU 161 HD23 0.25 0.02 -0.06 -0.04 0.89 1.07 1setA1 LYS 162 H 0.24 0.62 0.15 -0.55 8.42 8.88 1setA1 LYS 162 HA 0.13 0.20 1.01 -0.75 4.32 4.90 1setA1 LYS 162 HB2 0.26 0.14 -0.02 -0.04 1.87 2.21 1setA1 LYS 162 HB3 0.16 -0.01 0.06 -0.04 1.79 1.96 1setA1 LYS 162 HG2 0.11 -0.01 -0.23 -0.04 1.46 1.29 1setA1 LYS 162 HG3 0.19 -0.11 -0.57 -0.04 1.46 0.92 1setA1 LYS 162 HD2 0.17 0.32 -0.03 -0.04 1.69 2.11 1setA1 LYS 162 HD3 0.12 -0.04 -0.01 -0.04 1.68 1.70 1setA1 LYS 162 HE2 0.07 -0.01 -0.01 -0.04 2.99 3.00 1setA1 LYS 162 HE3 0.07 -0.09 -0.09 -0.04 2.99 2.84 1setA1 GLY 163 H 0.10 0.16 0.17 -0.55 8.43 8.31 1setA1 GLY 163 HA2 0.10 0.09 0.37 -0.51 4.01 4.06 1setA1 GLY 163 HA3 0.20 0.14 0.31 -0.51 4.01 4.14 1setA1 ASP 164 H 0.12 0.28 0.21 -0.55 8.40 8.48 1setA1 ASP 164 HA -0.04 0.07 0.47 -0.75 4.63 4.37 1setA1 ASP 164 HB2 -0.04 0.15 0.20 -0.04 2.71 2.97 1setA1 ASP 164 HB3 -0.24 0.01 0.02 -0.04 2.70 2.45 1setA1 LEU 165 H -0.49 0.28 -0.04 -0.55 8.37 7.57 1setA1 LEU 165 HA -0.30 0.08 0.50 -0.75 4.35 3.87 1setA1 LEU 165 HB2 -0.80 0.01 0.15 -0.04 1.64 0.96 1setA1 LEU 165 HB3 -0.05 0.10 0.13 -0.04 1.64 1.78 1setA1 LEU 165 HG -0.02 -0.06 0.00 -0.04 1.64 1.52 1setA1 LEU 165 HD13 -0.26 0.00 0.01 -0.04 0.93 0.64 1setA1 LEU 165 HD23 0.10 0.02 -0.02 -0.04 0.89 0.96 1setA1 ALA 166 H 0.02 0.33 -0.63 -0.55 8.40 7.57 1setA1 ALA 166 HA 0.07 -0.01 0.25 -0.75 4.34 3.90 1setA1 ALA 166 HB3 0.06 0.03 -0.15 -0.04 1.41 1.31 1setA1 LEU 167 H 0.02 0.37 -0.07 -0.55 8.37 8.14 1setA1 LEU 167 HA 0.02 -0.02 0.40 -0.75 4.35 4.00 1setA1 LEU 167 HB2 0.00 0.05 0.13 -0.04 1.64 1.78 1setA1 LEU 167 HB3 0.01 0.10 -0.05 -0.04 1.64 1.66 1setA1 LEU 167 HG 0.02 0.05 0.03 -0.04 1.64 1.70 1setA1 LEU 167 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.89 1setA1 LEU 167 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 1setA1 TYR 168 H 0.04 0.47 -0.29 -0.55 8.29 7.96 1setA1 TYR 168 HA -0.07 0.06 0.47 -0.75 4.56 4.27 1setA1 TYR 168 HB2 -0.19 0.11 0.11 -0.04 3.06 3.05 1setA1 TYR 168 HB3 -0.15 0.02 0.06 -0.04 2.98 2.87 1setA1 TYR 168 HD2 -0.13 -0.03 -0.02 -0.04 7.15 6.93 1setA1 TYR 168 HE2 -0.09 0.01 -0.08 -0.04 6.85 6.65 1setA1 GLU 169 H 0.04 0.54 -0.14 -0.55 8.60 8.49 1setA1 GLU 169 HA -0.08 -0.05 0.38 -0.75 4.29 3.78 1setA1 GLU 169 HB2 0.06 0.02 0.16 -0.04 2.09 2.29 1setA1 GLU 169 HB3 0.04 0.16 0.18 -0.04 1.99 2.33 1setA1 GLU 169 HG2 0.01 0.00 -0.14 -0.04 2.34 2.17 1setA1 GLU 169 HG3 0.05 -0.10 0.05 -0.04 2.34 2.30 1setA1 LEU 170 H -0.00 0.39 -0.14 -0.55 8.37 8.07 1setA1 LEU 170 HA -0.09 -0.01 0.35 -0.75 4.35 3.85 1setA1 LEU 170 HB2 0.00 0.15 0.11 -0.04 1.64 1.86 1setA1 LEU 170 HB3 -0.03 -0.02 0.03 -0.04 1.64 1.57 1setA1 LEU 170 HG -0.01 0.09 -0.02 -0.04 1.64 1.65 1setA1 LEU 170 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.84 1setA1 LEU 170 HD23 -0.10 -0.02 -0.07 -0.04 0.89 0.66 1setA1 ALA 171 H 0.03 0.47 -0.25 -0.55 8.40 8.11 1setA1 ALA 171 HA 0.11 0.02 0.33 -0.75 4.34 4.04 1setA1 ALA 171 HB3 0.14 0.05 0.04 -0.04 1.41 1.60 1setA1 LEU 172 H -0.11 0.53 -0.15 -0.55 8.37 8.09 1setA1 LEU 172 HA -0.10 0.03 0.41 -0.75 4.35 3.94 1setA1 LEU 172 HB2 -0.17 0.11 0.11 -0.04 1.64 1.65 1setA1 LEU 172 HB3 -0.13 -0.07 -0.09 -0.04 1.64 1.32 1setA1 LEU 172 HG -0.62 0.12 0.00 -0.04 1.64 1.11 1setA1 LEU 172 HD13 -0.54 -0.03 -0.12 -0.04 0.93 0.20 1setA1 LEU 172 HD23 -0.36 -0.00 -0.05 -0.04 0.89 0.43 1setA1 LEU 173 H -0.06 0.47 -0.13 -0.55 8.37 8.11 1setA1 LEU 173 HA -0.01 -0.03 0.48 -0.75 4.35 4.04 1setA1 LEU 173 HB2 -0.12 0.21 0.14 -0.04 1.64 1.84 1setA1 LEU 173 HB3 -0.17 -0.05 -0.01 -0.04 1.64 1.37 1setA1 LEU 173 HG -0.02 0.12 0.02 -0.04 1.64 1.72 1setA1 LEU 173 HD13 -0.14 -0.02 -0.08 -0.04 0.93 0.65 1setA1 LEU 173 HD23 0.16 -0.03 -0.17 -0.04 0.89 0.81 1setA1 ARG 174 H -0.02 0.52 -0.16 -0.55 8.46 8.25 1setA1 ARG 174 HA -0.01 -0.01 0.39 -0.75 4.34 3.95 1setA1 ARG 174 HB2 0.04 0.01 0.09 -0.04 1.90 1.99 1setA1 ARG 174 HB3 0.16 0.12 0.16 -0.04 1.80 2.21 1setA1 ARG 174 HG2 0.17 0.01 -0.02 -0.04 1.67 1.80 1setA1 ARG 174 HG3 0.31 -0.01 -0.18 -0.04 1.67 1.74 1setA1 ARG 174 HD2 0.02 -0.03 0.06 -0.04 3.22 3.23 1setA1 ARG 174 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.20 1setA1 PHE 175 H -0.09 0.66 -0.03 -0.55 8.34 8.32 1setA1 PHE 175 HA -0.43 -0.01 0.42 -0.75 4.62 3.84 1setA1 PHE 175 HB2 -1.39 0.00 0.09 -0.04 3.15 1.81 1setA1 PHE 175 HB3 -0.44 0.12 0.18 -0.04 3.06 2.88 1setA1 PHE 175 HD2 -0.25 0.04 -0.05 -0.04 7.28 6.98 1setA1 PHE 175 HE2 -0.10 -0.01 -0.08 -0.04 7.38 7.15 1setA1 PHE 175 HZ -0.20 0.01 -0.05 -0.04 7.32 7.03 1setA1 ALA 176 H -0.06 0.51 -0.24 -0.55 8.40 8.06 1setA1 ALA 176 HA -0.41 0.03 0.41 -0.75 4.34 3.61 1setA1 ALA 176 HB3 -0.05 0.01 0.01 -0.04 1.41 1.33 1setA1 MET 177 H -0.04 0.51 -0.07 -0.55 8.47 8.32 1setA1 MET 177 HA 0.01 -0.02 0.43 -0.75 4.52 4.18 1setA1 MET 177 HB2 -0.00 0.15 0.16 -0.04 2.15 2.43 1setA1 MET 177 HB3 0.01 -0.04 -0.02 -0.04 2.03 1.94 1setA1 MET 177 HG2 0.00 0.07 0.09 -0.04 2.63 2.74 1setA1 MET 177 HG3 -0.03 -0.03 0.01 -0.04 2.56 2.46 1setA1 MET 177 HE3 0.05 -0.01 -0.02 -0.04 2.10 2.08 1setA1 ASP 178 H -0.00 0.63 -0.09 -0.55 8.40 8.39 1setA1 ASP 178 HA 0.02 0.01 0.40 -0.75 4.63 4.31 1setA1 ASP 178 HB2 0.11 0.10 0.08 -0.04 2.71 2.96 1setA1 ASP 178 HB3 0.10 -0.05 -0.04 -0.04 2.70 2.68 1setA1 PHE 179 H -0.11 0.63 -0.10 -0.55 8.34 8.21 1setA1 PHE 179 HA -0.15 0.01 0.52 -0.75 4.62 4.24 1setA1 PHE 179 HB2 -0.70 0.04 0.11 -0.04 3.15 2.56 1setA1 PHE 179 HB3 -0.43 0.08 0.18 -0.04 3.06 2.85 1setA1 PHE 179 HD2 -0.19 0.00 -0.13 -0.04 7.28 6.93 1setA1 PHE 179 HE2 -0.09 -0.04 -0.06 -0.04 7.38 7.15 1setA1 PHE 179 HZ -0.07 -0.02 -0.01 -0.04 7.32 7.18 1setA1 MET 180 H 0.01 0.64 -0.10 -0.55 8.47 8.48 1setA1 MET 180 HA -0.18 0.01 0.41 -0.75 4.52 4.00 1setA1 MET 180 HB2 -0.02 0.14 0.14 -0.04 2.15 2.37 1setA1 MET 180 HB3 -0.05 -0.06 -0.10 -0.04 2.03 1.78 1setA1 MET 180 HG2 -0.02 0.18 -0.02 -0.04 2.63 2.73 1setA1 MET 180 HG3 -0.10 -0.08 -0.12 -0.04 2.56 2.22 1setA1 MET 180 HE3 -0.99 -0.01 -0.07 -0.04 2.10 0.99 1setA1 ALA 181 H -0.02 0.61 -0.04 -0.55 8.40 8.41 1setA1 ALA 181 HA 0.05 0.33 0.52 -0.75 4.34 4.49 1setA1 ALA 181 HB3 0.01 -0.02 0.13 -0.04 1.41 1.50 1setA1 ARG 182 H -0.13 0.44 -0.38 -0.55 8.46 7.83 1setA1 ARG 182 HA -0.06 0.01 0.55 -0.75 4.34 4.09 1setA1 ARG 182 HB2 -0.22 0.19 0.23 -0.04 1.90 2.07 1setA1 ARG 182 HB3 -0.17 -0.08 0.07 -0.04 1.80 1.58 1setA1 ARG 182 HG2 -0.04 -0.07 0.03 -0.04 1.67 1.55 1setA1 ARG 182 HG3 -0.04 -0.06 0.06 -0.04 1.67 1.59 1setA1 ARG 182 HD2 0.00 0.11 -0.02 -0.04 3.22 3.27 1setA1 ARG 182 HD3 0.02 -0.10 -0.01 -0.04 3.22 3.08 1setA1 ARG 183 H -0.19 0.35 -0.36 -0.55 8.46 7.71 1setA1 ARG 183 HA -0.11 0.09 0.68 -0.75 4.34 4.25 1setA1 ARG 183 HB2 -0.20 0.04 0.12 -0.04 1.90 1.82 1setA1 ARG 183 HB3 -0.04 -0.08 0.14 -0.04 1.80 1.78 1setA1 ARG 183 HG2 -1.01 0.24 -0.04 -0.04 1.67 0.81 1setA1 ARG 183 HG3 -0.63 -0.09 -0.05 -0.04 1.67 0.86 1setA1 ARG 183 HD2 -0.16 0.00 -0.01 -0.04 3.22 3.02 1setA1 ARG 183 HD3 -0.38 0.00 -0.12 -0.04 3.22 2.68 1setA1 GLY 184 H 0.01 0.29 -0.61 -0.55 8.43 7.57 1setA1 GLY 184 HA2 0.01 0.00 0.24 -0.51 4.01 3.76 1setA1 GLY 184 HA3 0.00 0.01 0.45 -0.51 4.01 3.96 1setA1 PHE 185 H 0.28 0.49 -0.09 -0.55 8.34 8.46 1setA1 PHE 185 HA 0.02 0.20 0.78 -0.75 4.62 4.86 1setA1 PHE 185 HB2 0.01 0.04 -0.15 -0.04 3.15 3.01 1setA1 PHE 185 HB3 0.06 -0.09 -0.36 -0.04 3.06 2.63 1setA1 PHE 185 HD2 0.02 0.07 -0.46 -0.04 7.28 6.87 1setA1 PHE 185 HE2 -0.01 -0.01 -0.15 -0.04 7.38 7.17 1setA1 PHE 185 HZ -0.02 -0.08 -0.15 -0.04 7.32 7.03 1setA1 LEU 186 H 0.19 0.68 0.36 -0.55 8.37 9.05 1setA1 LEU 186 HA 0.11 0.13 0.62 -0.75 4.35 4.46 1setA1 LEU 186 HB2 0.17 0.07 0.20 -0.04 1.64 2.04 1setA1 LEU 186 HB3 0.32 -0.11 0.21 -0.04 1.64 2.02 1setA1 LEU 186 HG 0.13 -0.03 0.03 -0.04 1.64 1.73 1setA1 LEU 186 HD13 0.08 -0.01 -0.10 -0.04 0.93 0.86 1setA1 LEU 186 HD23 0.06 0.03 0.04 -0.04 0.89 0.98 1setA1 PRO 187 HA 0.08 0.19 0.59 -0.51 4.44 4.79 1setA1 PRO 187 HB2 0.04 -0.05 0.06 -0.04 2.28 2.29 1setA1 PRO 187 HB3 0.04 -0.01 0.08 -0.04 2.02 2.09 1setA1 PRO 187 HG2 0.04 -0.02 0.11 -0.04 2.03 2.12 1setA1 PRO 187 HG3 0.05 0.07 0.11 -0.04 2.03 2.22 1setA1 PRO 187 HD2 0.05 0.03 0.26 -0.04 3.68 3.98 1setA1 PRO 187 HD3 0.08 0.41 0.44 -0.04 3.65 4.53 1setA1 MET 188 H 0.05 0.51 0.48 -0.55 8.47 8.97 1setA1 MET 188 HA -0.01 0.17 0.88 -0.75 4.52 4.80 1setA1 MET 188 HB2 -0.06 -0.09 0.02 -0.04 2.15 1.97 1setA1 MET 188 HB3 -0.08 0.03 -0.01 -0.04 2.03 1.92 1setA1 MET 188 HG2 -0.11 0.05 -0.07 -0.04 2.63 2.46 1setA1 MET 188 HG3 -0.08 0.10 -0.47 -0.04 2.56 2.06 1setA1 MET 188 HE3 -0.21 0.00 -0.04 -0.04 2.10 1.81 1setA1 THR 189 H 0.02 0.22 0.20 -0.55 8.28 8.17 1setA1 THR 189 HA 0.16 0.19 1.02 -0.75 4.39 5.01 1setA1 THR 189 HB 0.17 0.04 0.11 -0.04 4.32 4.60 1setA1 THR 189 HG23 0.11 -0.01 -0.05 -0.04 1.22 1.23 1setA1 LEU 190 H -0.02 0.57 0.36 -0.55 8.37 8.74 1setA1 LEU 190 HA -0.06 0.18 0.96 -0.75 4.35 4.67 1setA1 LEU 190 HB2 -0.12 0.03 -0.04 -0.04 1.64 1.47 1setA1 LEU 190 HB3 -0.13 0.07 0.06 -0.04 1.64 1.60 1setA1 LEU 190 HG -0.07 -0.10 -0.47 -0.04 1.64 0.96 1setA1 LEU 190 HD13 -0.12 -0.02 -0.14 -0.04 0.93 0.61 1setA1 LEU 190 HD23 -0.14 0.03 -0.10 -0.04 0.89 0.64 1setA1 PRO 191 HA -0.04 0.07 0.74 -0.51 4.44 4.70 1setA1 PRO 191 HB2 -0.46 0.10 0.10 -0.04 2.28 1.98 1setA1 PRO 191 HB3 -0.40 -0.02 0.19 -0.04 2.02 1.75 1setA1 PRO 191 HG2 -0.22 0.06 0.11 -0.04 2.03 1.93 1setA1 PRO 191 HG3 -0.11 0.04 0.09 -0.04 2.03 2.02 1setA1 PRO 191 HD2 -0.17 0.10 0.21 -0.04 3.68 3.78 1setA1 PRO 191 HD3 -0.10 0.17 0.26 -0.04 3.65 3.94 1setA1 SER 192 H 0.06 0.09 0.16 -0.55 8.46 8.22 1setA1 SER 192 HA -0.01 0.22 0.86 -0.75 4.49 4.81 1setA1 SER 192 HB2 0.27 -0.06 0.06 -0.04 3.95 4.17 1setA1 SER 192 HB3 0.32 0.01 0.19 -0.04 3.93 4.41 1setA1 TYR 193 H -0.39 0.18 0.09 -0.55 8.29 7.63 1setA1 TYR 193 HA 0.12 0.42 0.94 -0.75 4.56 5.28 1setA1 TYR 193 HB2 0.04 -0.04 0.03 -0.04 3.06 3.05 1setA1 TYR 193 HB3 -0.01 0.01 -0.11 -0.04 2.98 2.83 1setA1 TYR 193 HD2 0.01 -0.04 -0.12 -0.04 7.15 6.96 1setA1 TYR 193 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 1setA1 ALA 194 H 0.33 0.42 0.35 -0.55 8.40 8.96 1setA1 ALA 194 HA -0.03 0.12 0.61 -0.75 4.34 4.29 1setA1 ALA 194 HB3 -0.14 0.01 -0.12 -0.04 1.41 1.12 1setA1 ARG 195 H 0.06 0.15 0.16 -0.55 8.46 8.28 1setA1 ARG 195 HA 0.29 0.34 0.98 -0.75 4.34 5.20 1setA1 ARG 195 HB2 0.08 0.01 0.15 -0.04 1.90 2.09 1setA1 ARG 195 HB3 0.13 -0.04 0.18 -0.04 1.80 2.02 1setA1 ARG 195 HG2 0.15 0.15 -0.00 -0.04 1.67 1.93 1setA1 ARG 195 HG3 0.10 -0.04 -0.02 -0.04 1.67 1.67 1setA1 ARG 195 HD2 0.08 0.00 0.05 -0.04 3.22 3.32 1setA1 ARG 195 HD3 0.08 -0.01 -0.02 -0.04 3.22 3.24 1setA1 GLU 196 H 0.30 0.32 0.20 -0.55 8.60 8.87 1setA1 GLU 196 HA -0.00 0.08 0.34 -0.75 4.29 3.95 1setA1 GLU 196 HB2 0.30 0.09 0.15 -0.04 2.09 2.59 1setA1 GLU 196 HB3 0.17 -0.02 0.14 -0.04 1.99 2.23 1setA1 GLU 196 HG2 0.20 -0.02 -0.19 -0.04 2.34 2.29 1setA1 GLU 196 HG3 0.31 0.01 0.03 -0.04 2.34 2.64 1setA1 LYS 197 H 0.10 0.08 -0.24 -0.55 8.42 7.81 1setA1 LYS 197 HA 0.04 0.09 0.28 -0.75 4.32 3.98 1setA1 LYS 197 HB2 0.05 -0.08 0.08 -0.04 1.87 1.88 1setA1 LYS 197 HB3 0.02 0.08 -0.03 -0.04 1.79 1.82 1setA1 LYS 197 HG2 0.02 0.11 0.02 -0.04 1.46 1.57 1setA1 LYS 197 HG3 0.04 -0.02 0.03 -0.04 1.46 1.47 1setA1 LYS 197 HD2 0.02 0.01 -0.01 -0.04 1.69 1.68 1setA1 LYS 197 HD3 0.02 0.07 -0.01 -0.04 1.68 1.72 1setA1 LYS 197 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 1setA1 LYS 197 HE3 0.04 -0.07 0.02 -0.04 2.99 2.94 1setA1 ALA 198 H -0.02 0.34 -0.32 -0.55 8.40 7.86 1setA1 ALA 198 HA -0.11 0.15 0.49 -0.75 4.34 4.12 1setA1 ALA 198 HB3 -0.24 0.06 0.04 -0.04 1.41 1.23 1setA1 PHE 199 H -0.06 0.39 -0.18 -0.55 8.34 7.94 1setA1 PHE 199 HA -0.19 0.01 0.40 -0.75 4.62 4.09 1setA1 PHE 199 HB2 -1.35 0.14 0.11 -0.04 3.15 2.01 1setA1 PHE 199 HB3 -1.40 -0.07 -0.13 -0.04 3.06 1.41 1setA1 PHE 199 HD2 -0.40 0.01 -0.16 -0.04 7.28 6.69 1setA1 PHE 199 HE2 -0.06 -0.03 -0.19 -0.04 7.38 7.05 1setA1 PHE 199 HZ 0.02 0.06 -0.63 -0.04 7.32 6.73 1setA1 LEU 200 H 0.01 0.47 -0.02 -0.55 8.37 8.28 1setA1 LEU 200 HA 0.12 0.24 0.45 -0.75 4.35 4.41 1setA1 LEU 200 HB2 0.03 0.09 0.05 -0.04 1.64 1.77 1setA1 LEU 200 HB3 0.02 0.08 -0.02 -0.04 1.64 1.68 1setA1 LEU 200 HG 0.21 -0.08 -0.06 -0.04 1.64 1.67 1setA1 LEU 200 HD13 0.08 -0.03 -0.10 -0.04 0.93 0.84 1setA1 LEU 200 HD23 0.12 0.03 -0.16 -0.04 0.89 0.84 1setA1 GLY 201 H -0.03 0.28 -0.47 -0.55 8.43 7.67 1setA1 GLY 201 HA2 -0.05 0.04 0.01 -0.51 4.01 3.49 1setA1 GLY 201 HA3 -0.02 0.03 0.17 -0.51 4.01 3.68 1setA1 THR 202 H 0.04 0.26 -0.28 -0.55 8.28 7.74 1setA1 THR 202 HA 0.13 0.10 0.69 -0.75 4.39 4.56 1setA1 THR 202 HB 0.11 -0.06 -0.06 -0.04 4.32 4.27 1setA1 THR 202 HG23 0.09 -0.02 -0.20 -0.04 1.22 1.05 1setA1 GLY 203 H 0.11 0.32 -0.22 -0.55 8.43 8.10 1setA1 GLY 203 HA2 0.23 0.21 0.28 -0.51 4.01 4.22 1setA1 GLY 203 HA3 0.61 0.15 0.83 -0.51 4.01 5.09 1setA1 HIS 204 H 0.21 0.13 -0.09 -0.55 8.41 8.12 1setA1 HIS 204 HA 0.64 0.04 0.20 -0.75 4.63 4.75 1setA1 HIS 204 HB2 0.26 -0.01 0.03 -0.04 3.26 3.51 1setA1 HIS 204 HB3 0.38 0.00 -0.09 -0.04 3.20 3.45 1setA1 HIS 204 HD2 0.04 0.03 -0.06 -0.04 6.97 6.93 1setA1 HIS 204 HE1 0.04 -0.06 -0.14 -0.04 7.75 7.54 1setA1 PHE 205 H 0.32 0.36 -0.51 -0.55 8.34 7.95 1setA1 PHE 205 HA 0.10 0.11 0.66 -0.75 4.62 4.72 1setA1 PHE 205 HB2 0.09 -0.05 -0.22 -0.04 3.15 2.93 1setA1 PHE 205 HB3 0.02 0.04 -0.08 -0.04 3.06 3.00 1setA1 PHE 205 HD2 0.00 0.08 -0.42 -0.04 7.28 6.89 1setA1 PHE 205 HE2 -0.64 0.02 -0.11 -0.04 7.38 6.61 1setA1 PHE 205 HZ -1.20 0.03 -0.12 -0.04 7.32 5.99 1setA1 PRO 206 HA 0.04 -0.04 0.36 -0.51 4.44 4.29 1setA1 PRO 206 HB2 -0.00 0.01 0.01 -0.04 2.28 2.25 1setA1 PRO 206 HB3 0.02 -0.01 0.06 -0.04 2.02 2.05 1setA1 PRO 206 HG2 0.04 0.05 0.03 -0.04 2.03 2.10 1setA1 PRO 206 HG3 0.04 0.06 0.02 -0.04 2.03 2.11 1setA1 PRO 206 HD2 0.10 0.30 0.35 -0.04 3.68 4.39 1setA1 PRO 206 HD3 0.08 0.07 0.14 -0.04 3.65 3.90 1setA1 ALA 207 H 0.04 0.34 -0.11 -0.55 8.40 8.12 1setA1 ALA 207 HA -0.08 0.01 0.26 -0.75 4.34 3.78 1setA1 ALA 207 HB3 -0.31 0.06 0.06 -0.04 1.41 1.18 1setA1 TYR 208 H 0.19 0.64 -0.08 -0.55 8.29 8.49 1setA1 TYR 208 HA 0.11 0.15 0.88 -0.75 4.56 4.95 1setA1 TYR 208 HB2 0.30 0.09 0.14 -0.04 3.06 3.55 1setA1 TYR 208 HB3 0.19 -0.11 0.16 -0.04 2.98 3.18 1setA1 TYR 208 HD2 0.11 -0.01 -0.07 -0.04 7.15 7.14 1setA1 TYR 208 HE2 0.02 0.02 -0.13 -0.04 6.85 6.71 1setA1 ARG 209 H 0.05 0.50 -0.16 -0.55 8.46 8.30 1setA1 ARG 209 HA 0.03 0.02 0.22 -0.75 4.34 3.86 1setA1 ARG 209 HB2 -0.52 -0.02 0.12 -0.04 1.90 1.44 1setA1 ARG 209 HB3 -0.14 0.06 0.17 -0.04 1.80 1.85 1setA1 ARG 209 HG2 -0.34 -0.01 0.01 -0.04 1.67 1.29 1setA1 ARG 209 HG3 -0.16 -0.00 -0.14 -0.04 1.67 1.33 1setA1 ARG 209 HD2 -1.33 -0.03 -0.01 -0.04 3.22 1.80 1setA1 ARG 209 HD3 -0.35 -0.03 -0.03 -0.04 3.22 2.77 1setA1 ASP 210 H 0.06 0.15 -0.17 -0.55 8.40 7.89 1setA1 ASP 210 HA 0.06 0.06 0.35 -0.75 4.63 4.34 1setA1 ASP 210 HB2 0.06 0.01 0.11 -0.04 2.71 2.85 1setA1 ASP 210 HB3 0.04 -0.02 0.10 -0.04 2.70 2.78 1setA1 GLN 211 H 0.15 0.41 -0.47 -0.55 8.47 8.02 1setA1 GLN 211 HA 0.05 -0.07 0.53 -0.75 4.36 4.11 1setA1 GLN 211 HB2 0.19 0.28 0.12 -0.04 2.15 2.70 1setA1 GLN 211 HB3 0.07 -0.08 0.16 -0.04 2.02 2.14 1setA1 GLN 211 HG2 0.15 0.00 -0.07 -0.04 2.40 2.45 1setA1 GLN 211 HG3 0.11 0.03 -0.01 -0.04 2.39 2.47 1setA1 GLN 211 HE21 0.02 -0.05 -0.07 -0.04 6.97 6.83 1setA1 GLN 211 HE22 0.02 0.05 0.01 -0.04 7.69 7.73 1setA1 VAL 212 H 0.12 0.50 -0.38 -0.55 8.24 7.93 1setA1 VAL 212 HA 0.08 0.12 0.82 -0.75 4.13 4.40 1setA1 VAL 212 HB 0.20 0.16 0.10 -0.04 2.12 2.54 1setA1 VAL 212 HG13 -0.07 0.03 -0.16 -0.04 0.97 0.73 1setA1 VAL 212 HG23 0.16 -0.02 -0.17 -0.04 0.95 0.87 1setA1 TRP 213 H 0.22 0.19 0.12 -0.55 7.97 7.96 1setA1 TRP 213 HA 0.03 0.12 0.78 -0.75 4.62 4.79 1setA1 TRP 213 HB2 0.04 -0.00 0.07 -0.04 3.23 3.30 1setA1 TRP 213 HB3 -0.04 0.03 -0.07 -0.04 3.23 3.11 1setA1 TRP 213 HD1 0.00 0.05 0.01 -0.04 7.22 7.24 1setA1 TRP 213 HE1 -0.07 0.02 0.01 -0.04 10.20 10.12 1setA1 TRP 213 HE3 0.10 -0.05 -0.08 -0.04 7.59 7.52 1setA1 TRP 213 HZ2 -0.53 0.03 0.01 -0.04 7.44 6.91 1setA1 TRP 213 HZ3 0.30 -0.01 -0.06 -0.04 7.13 7.31 1setA1 TRP 213 HH2 -0.23 0.02 -0.02 -0.04 7.19 6.92 1setA1 ALA 214 H 0.11 0.17 0.17 -0.55 8.40 8.31 1setA1 ALA 214 HA -0.13 0.12 0.96 -0.75 4.34 4.54 1setA1 ALA 214 HB3 -0.16 0.02 -0.02 -0.04 1.41 1.21 1setA1 ILE 215 H -0.23 0.54 0.14 -0.55 8.25 8.15 1setA1 ILE 215 HA -0.16 0.06 0.56 -0.75 4.18 3.88 1setA1 ILE 215 HB -0.14 -0.05 0.01 -0.04 1.89 1.67 1setA1 ILE 215 HG12 -0.16 0.05 -0.15 -0.04 1.49 1.19 1setA1 ILE 215 HG13 -0.09 -0.06 -0.29 -0.04 1.21 0.72 1setA1 ILE 215 HG23 -0.15 0.03 -0.13 -0.04 0.93 0.63 1setA1 ILE 215 HD13 -0.10 -0.01 -0.19 -0.04 0.88 0.53 1setA1 ALA 216 H -0.14 0.13 0.16 -0.55 8.40 7.99 1setA1 ALA 216 HA -0.11 0.02 0.29 -0.75 4.34 3.79 1setA1 ALA 216 HB3 -0.10 0.00 0.08 -0.04 1.41 1.36 1setA1 GLU 217 H -0.07 0.10 0.19 -0.55 8.60 8.27 1setA1 GLU 217 HA -0.05 -0.02 0.33 -0.75 4.29 3.80 1setA1 GLU 217 HB2 -0.06 0.01 -0.58 -0.04 2.09 1.42 1setA1 GLU 217 HB3 -0.06 0.02 0.25 -0.04 1.99 2.17 1setA1 GLU 217 HG2 -0.04 0.00 -0.00 -0.04 2.34 2.25 1setA1 GLU 217 HG3 -0.04 -0.01 0.06 -0.04 2.34 2.32 1setA1 THR 218 H -0.08 0.32 0.12 -0.55 8.28 8.10 1setA1 THR 218 HA -0.04 0.03 0.62 -0.75 4.39 4.25 1setA1 THR 218 HB -0.10 0.25 -0.62 -0.04 4.32 3.81 1setA1 THR 218 HG23 -0.10 -0.01 -0.05 -0.04 1.22 1.02 1setA1 ASP 219 H -0.00 0.16 0.10 -0.55 8.40 8.11 1setA1 ASP 219 HA -0.00 0.23 0.89 -0.75 4.63 4.99 1setA1 ASP 219 HB2 0.10 -0.04 0.24 -0.04 2.71 2.97 1setA1 ASP 219 HB3 0.04 0.03 0.05 -0.04 2.70 2.77 1setA1 LEU 220 H -0.10 0.18 -0.25 -0.55 8.37 7.65 1setA1 LEU 220 HA 0.22 0.30 0.86 -0.75 4.35 4.98 1setA1 LEU 220 HB2 -0.02 0.01 0.00 -0.04 1.64 1.59 1setA1 LEU 220 HB3 0.21 0.02 0.03 -0.04 1.64 1.85 1setA1 LEU 220 HG 0.06 -0.19 -0.20 -0.04 1.64 1.26 1setA1 LEU 220 HD13 -0.03 0.02 -0.07 -0.04 0.93 0.81 1setA1 LEU 220 HD23 0.24 0.03 -0.23 -0.04 0.89 0.88 1setA1 TYR 221 H 0.38 0.37 0.37 -0.55 8.29 8.87 1setA1 TYR 221 HA 0.05 0.05 0.99 -0.75 4.56 4.91 1setA1 TYR 221 HB2 -0.18 -0.06 -0.14 -0.04 3.06 2.64 1setA1 TYR 221 HB3 -0.21 0.18 -0.04 -0.04 2.98 2.86 1setA1 TYR 221 HD2 0.08 0.07 -0.23 -0.04 7.15 7.03 1setA1 TYR 221 HE2 0.08 -0.02 -0.11 -0.04 6.85 6.76 1setA1 LEU 222 H 0.21 0.73 0.32 -0.55 8.37 9.08 1setA1 LEU 222 HA 0.18 0.30 0.85 -0.75 4.35 4.92 1setA1 LEU 222 HB2 0.21 -0.03 0.15 -0.04 1.64 1.93 1setA1 LEU 222 HB3 0.02 0.06 0.09 -0.04 1.64 1.77 1setA1 LEU 222 HG -0.02 -0.09 -0.14 -0.04 1.64 1.34 1setA1 LEU 222 HD13 -0.24 -0.01 -0.10 -0.04 0.93 0.54 1setA1 LEU 222 HD23 -0.33 0.01 -0.08 -0.04 0.89 0.44 1setA1 THR 223 H 0.20 0.60 0.24 -0.55 8.28 8.76 1setA1 THR 223 HA 0.32 0.04 0.51 -0.75 4.39 4.51 1setA1 THR 223 HB -0.10 0.02 0.03 -0.04 4.32 4.22 1setA1 THR 223 HG23 -0.08 0.00 -0.37 -0.04 1.22 0.73 1setA1 GLY 224 H 0.04 0.12 0.21 -0.55 8.43 8.25 1setA1 GLY 224 HA2 0.00 0.27 0.67 -0.51 4.01 4.44 1setA1 GLY 224 HA3 -0.01 0.04 0.35 -0.51 4.01 3.88 1setA1 THR 225 H -0.10 0.17 -0.13 -0.55 8.28 7.67 1setA1 THR 225 HA -0.09 0.15 0.47 -0.75 4.39 4.16 1setA1 THR 225 HB 0.03 0.22 -0.16 -0.04 4.32 4.38 1setA1 THR 225 HG23 -0.02 -0.04 -0.17 -0.04 1.22 0.94 1setA1 ALA 226 H -0.08 0.24 0.05 -0.55 8.40 8.06 1setA1 ALA 226 HA -0.12 0.16 0.40 -0.75 4.34 4.03 1setA1 ALA 226 HB3 -0.08 0.03 -0.02 -0.04 1.41 1.30 1setA1 GLU 227 H 0.00 0.09 -0.29 -0.55 8.60 7.86 1setA1 GLU 227 HA -0.01 0.06 0.26 -0.75 4.29 3.84 1setA1 GLU 227 HB2 0.13 0.02 -0.01 -0.04 2.09 2.19 1setA1 GLU 227 HB3 0.12 -0.03 -0.08 -0.04 1.99 1.96 1setA1 GLU 227 HG2 0.16 0.02 -0.24 -0.04 2.34 2.23 1setA1 GLU 227 HG3 0.26 0.03 -0.07 -0.04 2.34 2.52 1setA1 VAL 228 H -0.11 0.27 -0.41 -0.55 8.24 7.43 1setA1 VAL 228 HA -0.14 0.11 0.24 -0.75 4.13 3.59 1setA1 VAL 228 HB -0.38 0.06 0.00 -0.04 2.12 1.76 1setA1 VAL 228 HG13 -1.03 0.04 -0.35 -0.04 0.97 -0.42 1setA1 VAL 228 HG23 -0.30 -0.02 -0.04 -0.04 0.95 0.55 1setA1 VAL 229 H -0.19 0.27 -0.18 -0.55 8.24 7.59 1setA1 VAL 229 HA -0.21 0.05 0.43 -0.75 4.13 3.65 1setA1 VAL 229 HB -0.17 0.08 0.13 -0.04 2.12 2.11 1setA1 VAL 229 HG13 -0.18 -0.00 -0.12 -0.04 0.97 0.63 1setA1 VAL 229 HG23 -0.20 0.00 -0.07 -0.04 0.95 0.64 1setA1 LEU 230 H -0.21 0.54 -0.03 -0.55 8.37 8.12 1setA1 LEU 230 HA -0.27 0.03 0.32 -0.75 4.35 3.67 1setA1 LEU 230 HB2 -0.23 0.12 -0.03 -0.04 1.64 1.46 1setA1 LEU 230 HB3 -0.73 0.03 -0.07 -0.04 1.64 0.82 1setA1 LEU 230 HG 0.01 0.01 -0.09 -0.04 1.64 1.54 1setA1 LEU 230 HD13 -0.21 0.01 -0.10 -0.04 0.93 0.58 1setA1 LEU 230 HD23 0.02 -0.02 -0.19 -0.04 0.89 0.66 1setA1 ASN 231 H -0.27 0.52 -0.34 -0.55 8.53 7.89 1setA1 ASN 231 HA -0.11 0.00 0.27 -0.75 4.76 4.18 1setA1 ASN 231 HB2 0.05 -0.00 0.03 -0.04 2.88 2.91 1setA1 ASN 231 HB3 -0.02 0.10 -0.04 -0.04 2.79 2.79 1setA1 ASN 231 HD21 0.23 -0.07 -0.12 -0.04 7.03 7.03 1setA1 ASN 231 HD22 0.54 -0.04 -0.06 -0.04 7.74 8.14 1setA1 ALA 232 H -0.15 0.31 -0.38 -0.55 8.40 7.64 1setA1 ALA 232 HA -0.03 0.13 0.38 -0.75 4.34 4.07 1setA1 ALA 232 HB3 -0.11 -0.00 0.13 -0.04 1.41 1.39 1setA1 LEU 233 H -0.14 0.32 -0.49 -0.55 8.37 7.52 1setA1 LEU 233 HA -0.16 0.01 0.18 -0.75 4.35 3.63 1setA1 LEU 233 HB2 -0.36 0.04 0.09 -0.04 1.64 1.37 1setA1 LEU 233 HB3 -0.45 -0.05 -0.06 -0.04 1.64 1.04 1setA1 LEU 233 HG -0.25 0.09 0.02 -0.04 1.64 1.47 1setA1 LEU 233 HD13 -0.38 -0.02 -0.04 -0.04 0.93 0.45 1setA1 LEU 233 HD23 -0.19 -0.03 -0.04 -0.04 0.89 0.59 1setA1 HIS 234 H 0.00 0.16 -0.16 -0.55 8.41 7.86 1setA1 HIS 234 HA 0.04 0.18 0.67 -0.75 4.63 4.77 1setA1 HIS 234 HB2 0.10 0.02 0.01 -0.04 3.26 3.36 1setA1 HIS 234 HB3 0.07 -0.05 0.13 -0.04 3.20 3.30 1setA1 HIS 234 HD2 0.21 0.04 -0.03 -0.04 6.97 7.14 1setA1 HIS 234 HE1 0.13 -0.01 -0.06 -0.04 7.75 7.77 1setA1 SER 235 H 0.04 0.27 -0.52 -0.55 8.46 7.70 1setA1 SER 235 HA 0.08 0.18 0.46 -0.75 4.49 4.46 1setA1 SER 235 HB2 0.02 -0.07 0.12 -0.04 3.95 3.98 1setA1 SER 235 HB3 0.03 0.00 0.08 -0.04 3.93 4.01 1setA1 GLY 236 H 0.07 0.60 0.44 -0.55 8.43 9.00 1setA1 GLY 236 HA2 0.04 -0.04 0.38 -0.51 4.01 3.88 1setA1 GLY 236 HA3 0.04 0.02 0.37 -0.51 4.01 3.93 1setA1 GLU 237 H 0.08 0.56 -0.21 -0.55 8.60 8.48 1setA1 GLU 237 HA 0.04 0.09 0.86 -0.75 4.29 4.52 1setA1 GLU 237 HB2 0.10 0.09 0.03 -0.04 2.09 2.27 1setA1 GLU 237 HB3 0.05 -0.07 -0.08 -0.04 1.99 1.84 1setA1 GLU 237 HG2 0.06 -0.05 -0.00 -0.04 2.34 2.30 1setA1 GLU 237 HG3 0.09 0.10 -0.14 -0.04 2.34 2.35 1setA1 ILE 238 H 0.02 0.21 0.07 -0.55 8.25 8.00 1setA1 ILE 238 HA 0.01 0.26 0.64 -0.75 4.18 4.33 1setA1 ILE 238 HB -0.01 -0.04 0.08 -0.04 1.89 1.88 1setA1 ILE 238 HG12 -0.04 0.05 -0.23 -0.04 1.49 1.23 1setA1 ILE 238 HG13 -0.01 0.03 -0.35 -0.04 1.21 0.85 1setA1 ILE 238 HG23 -0.04 -0.01 -0.29 -0.04 0.93 0.54 1setA1 ILE 238 HD13 -0.04 -0.01 -0.09 -0.04 0.88 0.69 1setA1 LEU 239 H 0.05 0.67 0.35 -0.55 8.37 8.89 1setA1 LEU 239 HA -0.02 0.13 0.60 -0.75 4.35 4.30 1setA1 LEU 239 HB2 0.05 -0.07 0.07 -0.04 1.64 1.64 1setA1 LEU 239 HB3 -0.07 0.05 -0.01 -0.04 1.64 1.57 1setA1 LEU 239 HG -0.05 0.05 -0.11 -0.04 1.64 1.49 1setA1 LEU 239 HD13 -0.08 -0.01 -0.10 -0.04 0.93 0.70 1setA1 LEU 239 HD23 -0.34 0.01 -0.04 -0.04 0.89 0.47 1setA1 PRO 240 HA 0.06 0.07 0.61 -0.51 4.44 4.67 1setA1 PRO 240 HB2 0.03 -0.08 0.02 -0.04 2.28 2.20 1setA1 PRO 240 HB3 0.02 0.09 0.13 -0.04 2.02 2.22 1setA1 PRO 240 HG2 -0.03 -0.10 0.10 -0.04 2.03 1.96 1setA1 PRO 240 HG3 -0.01 0.10 0.08 -0.04 2.03 2.16 1setA1 PRO 240 HD2 -0.03 0.10 0.28 -0.04 3.68 3.99 1setA1 PRO 240 HD3 0.00 0.24 0.22 -0.04 3.65 4.07 1setA1 TYR 241 H 0.21 0.24 0.22 -0.55 8.29 8.41 1setA1 TYR 241 HA 0.07 0.02 0.36 -0.75 4.56 4.26 1setA1 TYR 241 HB2 0.08 0.45 0.23 -0.04 3.06 3.78 1setA1 TYR 241 HB3 0.02 -0.07 0.10 -0.04 2.98 2.98 1setA1 TYR 241 HD2 0.11 0.01 -0.05 -0.04 7.15 7.18 1setA1 TYR 241 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.76 1setA1 GLU 242 H 0.06 0.04 -0.24 -0.55 8.60 7.91 1setA1 GLU 242 HA -0.18 0.14 0.43 -0.75 4.29 3.92 1setA1 GLU 242 HB2 -0.03 0.07 0.04 -0.04 2.09 2.12 1setA1 GLU 242 HB3 0.03 -0.01 0.07 -0.04 1.99 2.03 1setA1 GLU 242 HG2 0.03 0.00 0.00 -0.04 2.34 2.34 1setA1 GLU 242 HG3 0.03 -0.16 -0.02 -0.04 2.34 2.15 1setA1 ALA 243 H -0.10 0.38 -0.36 -0.55 8.40 7.78 1setA1 ALA 243 HA -0.09 0.09 0.55 -0.75 4.34 4.13 1setA1 ALA 243 HB3 -0.10 -0.02 0.04 -0.04 1.41 1.29 1setA1 LEU 244 H -0.28 0.32 -0.37 -0.55 8.37 7.49 1setA1 LEU 244 HA -0.25 -0.03 0.32 -0.75 4.35 3.64 1setA1 LEU 244 HB2 -0.49 0.39 0.16 -0.04 1.64 1.65 1setA1 LEU 244 HB3 -0.39 -0.11 -0.05 -0.04 1.64 1.05 1setA1 LEU 244 HG -0.37 -0.05 -0.18 -0.04 1.64 1.00 1setA1 LEU 244 HD13 -0.22 0.03 -0.23 -0.04 0.93 0.47 1setA1 LEU 244 HD23 -0.66 -0.02 -0.10 -0.04 0.89 0.06 1setA1 PRO 245 HA -0.24 0.06 0.54 -0.51 4.44 4.29 1setA1 PRO 245 HB2 -0.21 0.06 -0.05 -0.04 2.28 2.04 1setA1 PRO 245 HB3 -0.18 -0.16 0.12 -0.04 2.02 1.76 1setA1 PRO 245 HG2 -0.20 0.08 0.08 -0.04 2.03 1.95 1setA1 PRO 245 HG3 -0.14 -0.03 0.06 -0.04 2.03 1.87 1setA1 PRO 245 HD2 -0.17 0.15 0.41 -0.04 3.68 4.04 1setA1 PRO 245 HD3 -0.17 -0.02 0.11 -0.04 3.65 3.52 1setA1 LEU 246 H -0.24 0.28 0.26 -0.55 8.37 8.13 1setA1 LEU 246 HA -0.29 0.23 0.85 -0.75 4.35 4.39 1setA1 LEU 246 HB2 -0.28 -0.14 0.24 -0.04 1.64 1.42 1setA1 LEU 246 HB3 -0.72 0.02 0.00 -0.04 1.64 0.90 1setA1 LEU 246 HG -0.22 -0.03 -0.03 -0.04 1.64 1.31 1setA1 LEU 246 HD13 -0.17 -0.02 -0.02 -0.04 0.93 0.68 1setA1 LEU 246 HD23 -0.16 0.05 0.02 -0.04 0.89 0.76 1setA1 ARG 247 H -0.34 0.28 0.13 -0.55 8.46 7.98 1setA1 ARG 247 HA -0.38 0.26 1.07 -0.75 4.34 4.53 1setA1 ARG 247 HB2 -0.58 0.12 0.26 -0.04 1.90 1.66 1setA1 ARG 247 HB3 -2.08 -0.03 -0.01 -0.04 1.80 -0.36 1setA1 ARG 247 HG2 -0.76 -0.06 -0.09 -0.04 1.67 0.72 1setA1 ARG 247 HG3 -0.45 -0.01 -0.30 -0.04 1.67 0.87 1setA1 ARG 247 HD2 -0.43 0.09 0.01 -0.04 3.22 2.86 1setA1 ARG 247 HD3 -1.15 0.04 -0.12 -0.04 3.22 1.95 1setA1 TYR 248 H 0.20 0.59 0.21 -0.55 8.29 8.75 1setA1 TYR 248 HA 0.14 0.22 1.00 -0.75 4.56 5.17 1setA1 TYR 248 HB2 0.26 -0.06 0.09 -0.04 3.06 3.31 1setA1 TYR 248 HB3 0.11 0.01 -0.08 -0.04 2.98 2.97 1setA1 TYR 248 HD2 0.09 0.06 -0.08 -0.04 7.15 7.18 1setA1 TYR 248 HE2 0.14 0.01 -0.05 -0.04 6.85 6.91 1setA1 ALA 249 H 0.28 0.69 -0.01 -0.55 8.40 8.80 1setA1 ALA 249 HA 0.15 0.31 0.87 -0.75 4.34 4.91 1setA1 ALA 249 HB3 0.10 -0.02 -0.10 -0.04 1.41 1.35 1setA1 GLY 250 H 0.10 0.34 0.13 -0.55 8.43 8.46 1setA1 GLY 250 HA2 0.04 0.28 1.17 -0.51 4.01 4.99 1setA1 GLY 250 HA3 0.00 -0.05 0.27 -0.51 4.01 3.73 1setA1 TYR 251 H 0.12 0.63 0.43 -0.55 8.29 8.92 1setA1 TYR 251 HA 0.01 0.28 1.23 -0.75 4.56 5.32 1setA1 TYR 251 HB2 0.01 -0.03 0.07 -0.04 3.06 3.07 1setA1 TYR 251 HB3 0.01 0.06 0.28 -0.04 2.98 3.28 1setA1 TYR 251 HD2 0.02 -0.04 -0.05 -0.04 7.15 7.04 1setA1 TYR 251 HE2 0.09 -0.05 -0.09 -0.04 6.85 6.77 1setA1 ALA 252 H -0.53 0.53 0.37 -0.55 8.40 8.22 1setA1 ALA 252 HA -0.62 0.11 0.43 -0.75 4.34 3.51 1setA1 ALA 252 HB3 -0.20 -0.03 -0.05 -0.04 1.41 1.09 1setA1 PRO 253 HA -0.42 0.21 0.81 -0.51 4.44 4.53 1setA1 PRO 253 HB2 0.03 -0.02 -0.02 -0.04 2.28 2.22 1setA1 PRO 253 HB3 -0.30 0.05 0.09 -0.04 2.02 1.82 1setA1 PRO 253 HG2 0.10 0.01 0.07 -0.04 2.03 2.17 1setA1 PRO 253 HG3 0.11 0.02 0.09 -0.04 2.03 2.21 1setA1 PRO 253 HD2 -0.08 0.15 0.21 -0.04 3.68 3.92 1setA1 PRO 253 HD3 -0.14 0.10 0.10 -0.04 3.65 3.67 1setA1 ALA 254 H -0.72 0.52 0.33 -0.55 8.40 7.98 1setA1 ALA 254 HA -0.23 0.23 0.70 -0.75 4.34 4.28 1setA1 ALA 254 HB3 -1.07 0.02 -0.14 -0.04 1.41 0.18 1setA1 PHE 255 H 0.13 0.67 0.26 -0.55 8.34 8.85 1setA1 PHE 255 HA -0.02 0.39 1.12 -0.75 4.62 5.35 1setA1 PHE 255 HB2 0.13 -0.06 0.03 -0.04 3.15 3.21 1setA1 PHE 255 HB3 0.23 -0.00 0.01 -0.04 3.06 3.26 1setA1 PHE 255 HD2 0.25 0.07 -0.08 -0.04 7.28 7.48 1setA1 PHE 255 HE2 0.09 -0.02 -0.08 -0.04 7.38 7.33 1setA1 PHE 255 HZ 0.06 -0.04 -0.06 -0.04 7.32 7.24 1setA1 ARG 256 H -0.11 0.70 0.25 -0.55 8.46 8.75 1setA1 ARG 256 HA -0.16 0.19 0.95 -0.75 4.34 4.57 1setA1 ARG 256 HB2 0.11 0.07 -0.00 -0.04 1.90 2.04 1setA1 ARG 256 HB3 -0.02 -0.10 -0.04 -0.04 1.80 1.60 1setA1 ARG 256 HG2 0.03 -0.04 0.07 -0.04 1.67 1.69 1setA1 ARG 256 HG3 0.02 0.21 0.13 -0.04 1.67 1.98 1setA1 ARG 256 HD2 0.14 0.11 -0.03 -0.04 3.22 3.40 1setA1 ARG 256 HD3 0.46 -0.01 -0.14 -0.04 3.22 3.49 1setA1 SER 257 H -0.40 0.37 -0.00 -0.55 8.46 7.87 1setA1 SER 257 HA -1.32 0.07 0.35 -0.75 4.49 2.84 1setA1 SER 257 HB2 -0.03 -0.00 0.01 -0.04 3.95 3.89 1setA1 SER 257 HB3 -0.33 -0.00 -0.21 -0.04 3.93 3.35 1setA1 GLU 258 H -0.07 0.09 -0.24 -0.55 8.60 7.83 1setA1 GLU 258 HA 0.03 0.01 0.14 -0.75 4.29 3.72 1setA1 GLU 258 HB2 0.19 0.24 -0.09 -0.04 2.09 2.38 1setA1 GLU 258 HB3 0.08 -0.04 0.15 -0.04 1.99 2.14 1setA1 GLU 258 HG2 0.03 0.14 -0.30 -0.04 2.34 2.16 1setA1 GLU 258 HG3 -0.03 -0.02 -0.25 -0.04 2.34 1.99 1setA1 ALA 259 H 0.05 0.11 -0.38 -0.55 8.40 7.64 1setA1 ALA 259 HA 0.14 0.09 0.47 -0.75 4.34 4.28 1setA1 ALA 259 HB3 0.10 0.03 0.04 -0.04 1.41 1.54 1setA1 GLY 260 H 0.10 0.81 -0.65 -0.55 8.43 8.14 1setA1 GLY 260 HA2 0.07 0.01 0.43 -0.51 4.01 4.01 1setA1 GLY 260 HA3 0.06 0.05 0.17 -0.51 4.01 3.78 1setA1 SER 261 H 0.07 0.12 0.02 -0.55 8.46 8.12 1setA1 SER 261 HA 0.09 0.02 0.37 -0.75 4.49 4.22 1setA1 SER 261 HB2 0.03 0.02 -0.14 -0.04 3.95 3.82 1setA1 SER 261 HB3 0.03 0.01 0.03 -0.04 3.93 3.96 1setA1 PHE 262 H 0.22 0.02 -0.01 -0.55 8.34 8.02 1setA1 PHE 262 HA 0.03 0.15 0.63 -0.75 4.62 4.67 1setA1 PHE 262 HB2 0.06 0.08 0.12 -0.04 3.15 3.36 1setA1 PHE 262 HB3 0.05 -0.06 0.10 -0.04 3.06 3.10 1setA1 PHE 262 HD2 0.06 0.05 -0.08 -0.04 7.28 7.27 1setA1 PHE 262 HE2 0.05 0.01 -0.04 -0.04 7.38 7.36 1setA1 PHE 262 HZ 0.04 -0.07 0.01 -0.04 7.32 7.26 1setA1 GLY 263 H -0.64 0.23 0.19 -0.55 8.43 7.66 1setA1 GLY 263 HA2 -0.18 -0.02 0.32 -0.51 4.01 3.62 1setA1 GLY 263 HA3 -0.00 0.15 0.73 -0.51 4.01 4.38 1setA1 LYS 264 H -0.08 0.59 -0.18 -0.55 8.42 8.19 1setA1 LYS 264 HA -0.04 -0.01 0.53 -0.75 4.32 4.05 1setA1 LYS 264 HB2 -0.05 0.25 0.14 -0.04 1.87 2.17 1setA1 LYS 264 HB3 -0.05 -0.03 -0.07 -0.04 1.79 1.60 1setA1 LYS 264 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.38 1setA1 LYS 264 HG3 -0.00 0.03 0.01 -0.04 1.46 1.46 1setA1 LYS 264 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1setA1 LYS 264 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.57 1setA1 LYS 264 HE2 0.01 -0.05 -0.12 -0.04 2.99 2.80 1setA1 LYS 264 HE3 -0.01 0.09 -0.08 -0.04 2.99 2.95 1setA1 ASP 265 H -0.05 0.10 0.13 -0.55 8.40 8.03 1setA1 ASP 265 HA -0.05 -0.02 0.31 -0.75 4.63 4.11 1setA1 ASP 265 HB2 -0.05 0.01 0.13 -0.04 2.71 2.76 1setA1 ASP 265 HB3 -0.04 -0.03 0.08 -0.04 2.70 2.68 1setA1 VAL 266 H -0.10 0.20 -0.08 -0.55 8.24 7.72 1setA1 VAL 266 HA -0.06 -0.05 0.69 -0.75 4.13 3.95 1setA1 VAL 266 HB -0.28 -0.02 0.15 -0.04 2.12 1.93 1setA1 VAL 266 HG13 -0.15 -0.02 -0.09 -0.04 0.97 0.67 1setA1 VAL 266 HG23 -0.15 0.01 -0.03 -0.04 0.95 0.74 1setA1 ARG 267 H 0.00 0.52 0.05 -0.55 8.46 8.49 1setA1 ARG 267 HA 0.08 0.06 0.25 -0.75 4.34 3.98 1setA1 ARG 267 HB2 0.03 0.16 0.25 -0.04 1.90 2.29 1setA1 ARG 267 HB3 0.03 -0.04 0.04 -0.04 1.80 1.79 1setA1 ARG 267 HG2 0.19 -0.07 0.03 -0.04 1.67 1.78 1setA1 ARG 267 HG3 0.15 0.01 0.14 -0.04 1.67 1.92 1setA1 ARG 267 HD2 0.07 0.05 0.05 -0.04 3.22 3.36 1setA1 ARG 267 HD3 0.06 -0.01 0.01 -0.04 3.22 3.25 1setA1 GLY 268 H 0.31 0.17 0.14 -0.55 8.43 8.51 1setA1 GLY 268 HA2 0.10 0.04 0.33 -0.51 4.01 3.97 1setA1 GLY 268 HA3 0.10 0.09 0.49 -0.51 4.01 4.18 1setA1 LEU 269 H 0.35 0.12 0.13 -0.55 8.37 8.42 1setA1 LEU 269 HA -0.08 0.20 0.09 -0.75 4.35 3.80 1setA1 LEU 269 HB2 -0.23 -0.02 0.04 -0.04 1.64 1.39 1setA1 LEU 269 HB3 -0.23 0.01 -0.08 -0.04 1.64 1.29 1setA1 LEU 269 HG 0.03 -0.09 -0.06 -0.04 1.64 1.48 1setA1 LEU 269 HD13 -0.07 0.01 -0.06 -0.04 0.93 0.77 1setA1 LEU 269 HD23 -0.00 0.02 -0.20 -0.04 0.89 0.67 1setA1 MET 270 H -0.03 0.14 -0.36 -0.55 8.47 7.68 1setA1 MET 270 HA -0.17 0.09 0.28 -0.75 4.52 3.96 1setA1 MET 270 HB2 -0.07 0.16 0.13 -0.04 2.15 2.33 1setA1 MET 270 HB3 -0.10 0.06 0.01 -0.04 2.03 1.96 1setA1 MET 270 HG2 -0.05 -0.22 -0.01 -0.04 2.63 2.31 1setA1 MET 270 HG3 -0.04 0.06 -0.00 -0.04 2.56 2.53 1setA1 MET 270 HE3 -0.10 0.03 -0.00 -0.04 2.10 1.98 1setA1 ARG 271 H -0.09 0.13 -0.03 -0.55 8.46 7.92 1setA1 ARG 271 HA -0.16 0.15 0.86 -0.75 4.34 4.44 1setA1 ARG 271 HB2 -0.11 0.01 -0.17 -0.04 1.90 1.60 1setA1 ARG 271 HB3 -0.12 -0.01 0.10 -0.04 1.80 1.74 1setA1 ARG 271 HG2 -0.08 0.02 -0.07 -0.04 1.67 1.50 1setA1 ARG 271 HG3 -0.12 0.02 0.01 -0.04 1.67 1.54 1setA1 ARG 271 HD2 -0.06 -0.03 -0.07 -0.04 3.22 3.02 1setA1 ARG 271 HD3 -0.08 -0.03 -0.13 -0.04 3.22 2.94 1setA1 VAL 272 H -0.12 0.20 0.00 -0.55 8.24 7.77 1setA1 VAL 272 HA -0.07 0.17 0.93 -0.75 4.13 4.40 1setA1 VAL 272 HB 0.20 0.07 0.10 -0.04 2.12 2.45 1setA1 VAL 272 HG13 0.05 -0.07 -0.42 -0.04 0.97 0.49 1setA1 VAL 272 HG23 0.04 -0.02 -0.13 -0.04 0.95 0.80 1setA1 HIS 273 H -0.02 0.62 0.31 -0.55 8.41 8.78 1setA1 HIS 273 HA -0.07 0.26 0.70 -0.75 4.63 4.75 1setA1 HIS 273 HB2 0.26 -0.01 0.10 -0.04 3.26 3.57 1setA1 HIS 273 HB3 -0.02 -0.11 0.09 -0.04 3.20 3.12 1setA1 HIS 273 HD2 0.37 0.01 -0.02 -0.04 6.97 7.28 1setA1 HIS 273 HE1 0.19 0.07 0.04 -0.04 7.75 8.02 1setA1 GLN 274 H 0.21 0.22 -0.15 -0.55 8.47 8.20 1setA1 GLN 274 HA -0.30 0.40 1.11 -0.75 4.36 4.82 1setA1 GLN 274 HB2 -0.01 0.00 -0.13 -0.04 2.15 1.97 1setA1 GLN 274 HB3 0.02 -0.09 0.08 -0.04 2.02 2.00 1setA1 GLN 274 HG2 -0.37 -0.00 -0.18 -0.04 2.40 1.81 1setA1 GLN 274 HG3 -1.13 0.10 0.07 -0.04 2.39 1.39 1setA1 GLN 274 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 1setA1 GLN 274 HE22 -0.25 0.01 -0.05 -0.04 7.69 7.36 1setA1 PHE 275 H -0.44 0.54 0.40 -0.55 8.34 8.28 1setA1 PHE 275 HA 0.08 0.05 0.73 -0.75 4.62 4.71 1setA1 PHE 275 HB2 -0.04 0.34 0.41 -0.04 3.15 3.82 1setA1 PHE 275 HB3 -0.03 -0.01 -0.20 -0.04 3.06 2.77 1setA1 PHE 275 HD2 -0.07 0.10 -0.20 -0.04 7.28 7.07 1setA1 PHE 275 HE2 -0.07 -0.03 -0.11 -0.04 7.38 7.13 1setA1 PHE 275 HZ -0.06 0.04 -0.03 -0.04 7.32 7.23 1setA1 HIS 276 H 0.30 0.62 0.43 -0.55 8.41 9.22 1setA1 HIS 276 HA -0.08 0.19 1.02 -0.75 4.63 5.00 1setA1 HIS 276 HB2 0.16 -0.08 0.13 -0.04 3.26 3.43 1setA1 HIS 276 HB3 0.30 0.03 -0.01 -0.04 3.20 3.47 1setA1 HIS 276 HD2 0.19 -0.04 -0.11 -0.04 6.97 6.97 1setA1 HIS 276 HE1 0.12 0.01 -0.04 -0.04 7.75 7.79 1setA1 LYS 277 H -0.08 0.51 0.27 -0.55 8.42 8.56 1setA1 LYS 277 HA 0.12 0.16 0.94 -0.75 4.32 4.78 1setA1 LYS 277 HB2 0.19 0.04 -0.07 -0.04 1.87 1.98 1setA1 LYS 277 HB3 -0.06 -0.04 0.10 -0.04 1.79 1.75 1setA1 LYS 277 HG2 0.04 -0.02 -0.21 -0.04 1.46 1.23 1setA1 LYS 277 HG3 0.07 0.06 0.14 -0.04 1.46 1.68 1setA1 LYS 277 HD2 0.05 -0.06 -0.00 -0.04 1.69 1.64 1setA1 LYS 277 HD3 0.17 0.04 0.02 -0.04 1.68 1.87 1setA1 LYS 277 HE2 0.12 0.05 0.01 -0.04 2.99 3.14 1setA1 LYS 277 HE3 0.10 0.09 0.01 -0.04 2.99 3.15 1setA1 VAL 278 H 0.08 0.64 0.39 -0.55 8.24 8.80 1setA1 VAL 278 HA 0.11 0.27 0.84 -0.75 4.13 4.59 1setA1 VAL 278 HB 0.04 -0.08 0.19 -0.04 2.12 2.23 1setA1 VAL 278 HG13 0.04 0.01 -0.30 -0.04 0.97 0.69 1setA1 VAL 278 HG23 0.17 0.01 -0.01 -0.04 0.95 1.08 1setA1 GLU 279 H 0.05 0.70 0.23 -0.55 8.60 9.03 1setA1 GLU 279 HA 0.04 0.06 0.95 -0.75 4.29 4.59 1setA1 GLU 279 HB2 0.03 -0.10 -0.02 -0.04 2.09 1.96 1setA1 GLU 279 HB3 0.05 0.00 0.13 -0.04 1.99 2.13 1setA1 GLU 279 HG2 0.10 -0.13 -0.18 -0.04 2.34 2.09 1setA1 GLU 279 HG3 0.14 0.22 -0.37 -0.04 2.34 2.29 1setA1 GLN 280 H 0.04 0.68 0.30 -0.55 8.47 8.94 1setA1 GLN 280 HA 0.08 0.22 0.91 -0.75 4.36 4.81 1setA1 GLN 280 HB2 0.00 -0.10 0.21 -0.04 2.15 2.22 1setA1 GLN 280 HB3 -0.02 0.01 -0.02 -0.04 2.02 1.95 1setA1 GLN 280 HG2 -0.36 0.02 -0.07 -0.04 2.40 1.95 1setA1 GLN 280 HG3 -0.09 -0.03 -0.21 -0.04 2.39 2.03 1setA1 GLN 280 HE21 -0.10 0.21 0.15 -0.04 6.97 7.19 1setA1 GLN 280 HE22 -0.05 0.26 -0.09 -0.04 7.69 7.76 1setA1 TYR 281 H 0.41 0.73 0.29 -0.55 8.29 9.18 1setA1 TYR 281 HA 0.12 0.18 0.89 -0.75 4.56 4.99 1setA1 TYR 281 HB2 0.13 -0.09 -0.12 -0.04 3.06 2.93 1setA1 TYR 281 HB3 0.22 0.03 0.10 -0.04 2.98 3.29 1setA1 TYR 281 HD2 0.13 -0.07 -0.11 -0.04 7.15 7.06 1setA1 TYR 281 HE2 0.11 -0.02 -0.13 -0.04 6.85 6.77 1setA1 VAL 282 H -0.43 0.50 0.20 -0.55 8.24 7.96 1setA1 VAL 282 HA -0.21 0.49 1.03 -0.75 4.13 4.68 1setA1 VAL 282 HB -0.09 -0.13 0.01 -0.04 2.12 1.87 1setA1 VAL 282 HG13 -0.14 -0.01 -0.22 -0.04 0.97 0.57 1setA1 VAL 282 HG23 0.01 -0.00 -0.25 -0.04 0.95 0.66 1setA1 LEU 283 H -0.23 0.55 0.26 -0.55 8.37 8.40 1setA1 LEU 283 HA -0.12 0.23 0.86 -0.75 4.35 4.57 1setA1 LEU 283 HB2 0.04 0.03 -0.01 -0.04 1.64 1.66 1setA1 LEU 283 HB3 -0.09 -0.04 0.22 -0.04 1.64 1.69 1setA1 LEU 283 HG -0.05 -0.06 -0.10 -0.04 1.64 1.39 1setA1 LEU 283 HD13 0.10 0.02 -0.10 -0.04 0.93 0.91 1setA1 LEU 283 HD23 0.20 0.01 -0.06 -0.04 0.89 1.00 1setA1 THR 284 H -0.08 0.72 0.26 -0.55 8.28 8.63 1setA1 THR 284 HA -0.24 0.11 0.81 -0.75 4.39 4.32 1setA1 THR 284 HB -0.11 0.03 -0.28 -0.04 4.32 3.91 1setA1 THR 284 HG23 -0.02 0.08 -0.25 -0.04 1.22 0.99 1setA1 GLU 285 H -0.25 0.14 0.14 -0.55 8.60 8.08 1setA1 GLU 285 HA -0.82 0.16 0.47 -0.75 4.29 3.36 1setA1 GLU 285 HB2 -0.07 0.01 0.04 -0.04 2.09 2.02 1setA1 GLU 285 HB3 -0.33 0.11 0.06 -0.04 1.99 1.78 1setA1 GLU 285 HG2 -0.13 0.01 0.10 -0.04 2.34 2.28 1setA1 GLU 285 HG3 -0.10 -0.14 -0.11 -0.04 2.34 1.94 1setA1 ALA 286 H 0.01 0.21 0.10 -0.55 8.40 8.17 1setA1 ALA 286 HA -1.90 0.07 0.38 -0.75 4.34 2.14 1setA1 ALA 286 HB3 -0.16 0.12 0.17 -0.04 1.41 1.50 1setA1 SER 287 H -0.34 0.64 -0.03 -0.55 8.46 8.18 1setA1 SER 287 HA -0.07 0.17 0.76 -0.75 4.49 4.59 1setA1 SER 287 HB2 -0.04 0.11 -0.07 -0.04 3.95 3.91 1setA1 SER 287 HB3 -0.08 0.06 0.02 -0.04 3.93 3.88 1setA1 LEU 288 H 0.03 0.25 0.13 -0.55 8.37 8.24 1setA1 LEU 288 HA 0.04 0.07 0.38 -0.75 4.35 4.09 1setA1 LEU 288 HB2 0.02 -0.00 0.16 -0.04 1.64 1.78 1setA1 LEU 288 HB3 0.04 0.04 -0.07 -0.04 1.64 1.61 1setA1 LEU 288 HG 0.04 0.06 0.03 -0.04 1.64 1.73 1setA1 LEU 288 HD13 -0.45 0.00 0.04 -0.04 0.93 0.48 1setA1 LEU 288 HD23 -0.15 0.01 0.04 -0.04 0.89 0.75 1setA1 GLU 289 H 0.02 0.09 -0.22 -0.55 8.60 7.95 1setA1 GLU 289 HA 0.03 0.11 0.40 -0.75 4.29 4.07 1setA1 GLU 289 HB2 0.02 0.07 0.07 -0.04 2.09 2.21 1setA1 GLU 289 HB3 0.02 -0.03 0.07 -0.04 1.99 2.01 1setA1 GLU 289 HG2 0.01 -0.02 -0.07 -0.04 2.34 2.21 1setA1 GLU 289 HG3 0.01 0.05 -0.47 -0.04 2.34 1.88 1setA1 ALA 290 H 0.00 0.27 -0.32 -0.55 8.40 7.81 1setA1 ALA 290 HA -0.01 0.14 0.62 -0.75 4.34 4.34 1setA1 ALA 290 HB3 -0.05 0.04 0.13 -0.04 1.41 1.48 1setA1 SER 291 H 0.08 0.39 0.05 -0.55 8.46 8.43 1setA1 SER 291 HA 0.06 0.05 0.44 -0.75 4.49 4.29 1setA1 SER 291 HB2 0.16 0.03 0.14 -0.04 3.95 4.24 1setA1 SER 291 HB3 -0.02 0.09 0.12 -0.04 3.93 4.08 1setA1 ASP 292 H 0.03 0.58 -0.11 -0.55 8.40 8.35 1setA1 ASP 292 HA 0.03 0.01 0.31 -0.75 4.63 4.22 1setA1 ASP 292 HB2 0.03 0.03 0.07 -0.04 2.71 2.80 1setA1 ASP 292 HB3 0.02 0.00 -0.07 -0.04 2.70 2.61 1setA1 ARG 293 H 0.03 0.38 -0.24 -0.55 8.46 8.08 1setA1 ARG 293 HA 0.04 0.05 0.59 -0.75 4.34 4.27 1setA1 ARG 293 HB2 0.01 0.09 0.20 -0.04 1.90 2.15 1setA1 ARG 293 HB3 0.01 0.00 -0.03 -0.04 1.80 1.74 1setA1 ARG 293 HG2 0.01 -0.03 0.05 -0.04 1.67 1.66 1setA1 ARG 293 HG3 0.01 0.06 0.10 -0.04 1.67 1.80 1setA1 ARG 293 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 1setA1 ARG 293 HD3 0.00 -0.04 0.00 -0.04 3.22 3.15 1setA1 ALA 294 H 0.04 0.56 -0.14 -0.55 8.40 8.31 1setA1 ALA 294 HA 0.02 0.05 0.31 -0.75 4.34 3.97 1setA1 ALA 294 HB3 0.01 0.01 0.07 -0.04 1.41 1.47 1setA1 PHE 295 H 0.20 0.67 -0.04 -0.55 8.34 8.62 1setA1 PHE 295 HA -0.01 -0.02 0.25 -0.75 4.62 4.09 1setA1 PHE 295 HB2 -0.02 0.06 0.05 -0.04 3.15 3.20 1setA1 PHE 295 HB3 -0.04 0.07 0.09 -0.04 3.06 3.14 1setA1 PHE 295 HD2 -0.06 0.04 -0.23 -0.04 7.28 7.00 1setA1 PHE 295 HE2 -0.10 0.05 -0.32 -0.04 7.38 6.97 1setA1 PHE 295 HZ -0.11 -0.04 -0.19 -0.04 7.32 6.94 1setA1 GLN 296 H 0.14 0.49 -0.26 -0.55 8.47 8.29 1setA1 GLN 296 HA 0.01 -0.04 0.36 -0.75 4.36 3.93 1setA1 GLN 296 HB2 0.08 -0.03 0.11 -0.04 2.15 2.27 1setA1 GLN 296 HB3 0.06 0.16 0.18 -0.04 2.02 2.38 1setA1 GLN 296 HG2 0.02 -0.05 0.00 -0.04 2.40 2.33 1setA1 GLN 296 HG3 0.04 -0.04 0.02 -0.04 2.39 2.36 1setA1 GLN 296 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.89 1setA1 GLN 296 HE22 0.03 0.22 0.02 -0.04 7.69 7.92 1setA1 GLU 297 H 0.03 0.48 -0.36 -0.55 8.60 8.20 1setA1 GLU 297 HA 0.03 0.01 0.33 -0.75 4.29 3.90 1setA1 GLU 297 HB2 0.04 0.07 0.11 -0.04 2.09 2.27 1setA1 GLU 297 HB3 0.08 0.07 0.17 -0.04 1.99 2.26 1setA1 GLU 297 HG2 0.13 -0.03 -0.12 -0.04 2.34 2.28 1setA1 GLU 297 HG3 0.07 -0.03 0.01 -0.04 2.34 2.34 1setA1 LEU 298 H -0.01 0.54 -0.01 -0.55 8.37 8.34 1setA1 LEU 298 HA -0.05 0.03 0.34 -0.75 4.35 3.92 1setA1 LEU 298 HB2 -0.09 0.17 0.09 -0.04 1.64 1.77 1setA1 LEU 298 HB3 -0.16 -0.03 -0.04 -0.04 1.64 1.37 1setA1 LEU 298 HG -0.00 -0.03 -0.09 -0.04 1.64 1.47 1setA1 LEU 298 HD13 0.21 0.02 -0.15 -0.04 0.93 0.96 1setA1 LEU 298 HD23 0.02 0.00 -0.28 -0.04 0.89 0.59 1setA1 LEU 299 H -0.19 0.49 -0.25 -0.55 8.37 7.87 1setA1 LEU 299 HA -0.19 0.00 0.42 -0.75 4.35 3.82 1setA1 LEU 299 HB2 -0.31 0.23 0.11 -0.04 1.64 1.63 1setA1 LEU 299 HB3 -0.12 0.05 0.02 -0.04 1.64 1.56 1setA1 LEU 299 HG -0.12 -0.04 -0.06 -0.04 1.64 1.38 1setA1 LEU 299 HD13 -0.29 -0.01 -0.04 -0.04 0.93 0.55 1setA1 LEU 299 HD23 -0.15 -0.00 -0.08 -0.04 0.89 0.62 1setA1 GLU 300 H -0.06 0.62 -0.04 -0.55 8.60 8.58 1setA1 GLU 300 HA -0.03 -0.04 0.45 -0.75 4.29 3.91 1setA1 GLU 300 HB2 0.00 0.20 0.15 -0.04 2.09 2.40 1setA1 GLU 300 HB3 0.02 -0.06 0.01 -0.04 1.99 1.91 1setA1 GLU 300 HG2 0.01 -0.09 0.05 -0.04 2.34 2.27 1setA1 GLU 300 HG3 -0.00 0.16 0.13 -0.04 2.34 2.58 1setA1 ASN 301 H -0.05 0.35 -0.58 -0.55 8.53 7.71 1setA1 ASN 301 HA 0.14 0.05 0.47 -0.75 4.76 4.66 1setA1 ASN 301 HB2 -0.07 0.19 0.17 -0.04 2.88 3.14 1setA1 ASN 301 HB3 0.00 -0.05 -0.04 -0.04 2.79 2.66 1setA1 ASN 301 HD21 -0.01 0.04 -0.09 -0.04 7.03 6.92 1setA1 ASN 301 HD22 -0.26 -0.07 -0.10 -0.04 7.74 7.27 1setA1 ALA 302 H -0.15 0.44 0.07 -0.55 8.40 8.22 1setA1 ALA 302 HA -0.27 0.09 0.55 -0.75 4.34 3.95 1setA1 ALA 302 HB3 -0.44 0.04 0.13 -0.04 1.41 1.09 1setA1 GLU 303 H -0.24 0.62 -0.17 -0.55 8.60 8.27 1setA1 GLU 303 HA -0.63 -0.00 0.33 -0.75 4.29 3.24 1setA1 GLU 303 HB2 -0.09 0.11 0.10 -0.04 2.09 2.17 1setA1 GLU 303 HB3 -0.05 -0.05 -0.06 -0.04 1.99 1.79 1setA1 GLU 303 HG2 -0.28 -0.06 -0.05 -0.04 2.34 1.90 1setA1 GLU 303 HG3 -0.15 0.23 -0.03 -0.04 2.34 2.35 1setA1 GLU 304 H -0.11 0.47 -0.33 -0.55 8.60 8.08 1setA1 GLU 304 HA -0.03 -0.03 0.37 -0.75 4.29 3.85 1setA1 GLU 304 HB2 0.07 0.10 0.17 -0.04 2.09 2.38 1setA1 GLU 304 HB3 0.08 0.15 0.21 -0.04 1.99 2.39 1setA1 GLU 304 HG2 0.38 0.01 -0.00 -0.04 2.34 2.69 1setA1 GLU 304 HG3 0.12 -0.03 -0.12 -0.04 2.34 2.28 1setA1 ILE 305 H -0.39 0.58 -0.12 -0.55 8.25 7.78 1setA1 ILE 305 HA -0.40 -0.02 0.44 -0.75 4.18 3.45 1setA1 ILE 305 HB -0.30 0.12 0.24 -0.04 1.89 1.91 1setA1 ILE 305 HG12 -0.90 -0.07 -0.00 -0.04 1.49 0.47 1setA1 ILE 305 HG13 -1.48 0.05 0.03 -0.04 1.21 -0.23 1setA1 ILE 305 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.77 1setA1 ILE 305 HD13 -0.20 -0.00 -0.07 -0.04 0.88 0.56 1setA1 LEU 306 H -0.28 0.67 -0.13 -0.55 8.37 8.08 1setA1 LEU 306 HA -0.05 -0.03 0.21 -0.75 4.35 3.72 1setA1 LEU 306 HB2 -0.53 0.09 0.08 -0.04 1.64 1.25 1setA1 LEU 306 HB3 -0.09 0.03 -0.03 -0.04 1.64 1.50 1setA1 LEU 306 HG -0.30 0.12 0.01 -0.04 1.64 1.43 1setA1 LEU 306 HD13 -0.45 -0.03 -0.16 -0.04 0.93 0.25 1setA1 LEU 306 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.79 1setA1 ARG 307 H -0.07 0.47 -0.33 -0.55 8.46 7.98 1setA1 ARG 307 HA 0.10 0.03 0.43 -0.75 4.34 4.14 1setA1 ARG 307 HB2 0.02 0.13 0.19 -0.04 1.90 2.19 1setA1 ARG 307 HB3 0.04 -0.02 -0.10 -0.04 1.80 1.67 1setA1 ARG 307 HG2 0.07 -0.05 -0.01 -0.04 1.67 1.64 1setA1 ARG 307 HG3 0.08 -0.05 0.05 -0.04 1.67 1.70 1setA1 ARG 307 HD2 0.28 0.00 -0.05 -0.04 3.22 3.42 1setA1 ARG 307 HD3 0.11 0.28 -0.02 -0.04 3.22 3.55 1setA1 LEU 308 H -0.01 0.57 -0.12 -0.55 8.37 8.26 1setA1 LEU 308 HA 0.04 -0.03 0.49 -0.75 4.35 4.09 1setA1 LEU 308 HB2 0.05 0.27 0.28 -0.04 1.64 2.19 1setA1 LEU 308 HB3 0.19 -0.05 0.01 -0.04 1.64 1.75 1setA1 LEU 308 HG 0.23 -0.08 0.03 -0.04 1.64 1.79 1setA1 LEU 308 HD13 0.10 -0.02 0.00 -0.04 0.93 0.98 1setA1 LEU 308 HD23 0.10 0.03 -0.06 -0.04 0.89 0.92 1setA1 LEU 309 H 0.00 0.48 -0.23 -0.55 8.37 8.08 1setA1 LEU 309 HA -0.05 -0.01 0.49 -0.75 4.35 4.03 1setA1 LEU 309 HB2 -0.00 0.18 0.04 -0.04 1.64 1.82 1setA1 LEU 309 HB3 0.02 0.01 -0.05 -0.04 1.64 1.58 1setA1 LEU 309 HG -0.06 -0.04 -0.01 -0.04 1.64 1.50 1setA1 LEU 309 HD13 -0.26 -0.01 -0.10 -0.04 0.93 0.52 1setA1 LEU 309 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.73 1setA1 GLU 310 H 0.05 0.28 -0.70 -0.55 8.60 7.69 1setA1 GLU 310 HA 0.08 0.04 0.32 -0.75 4.29 3.98 1setA1 GLU 310 HB2 0.06 0.09 -0.14 -0.04 2.09 2.06 1setA1 GLU 310 HB3 0.07 -0.04 0.17 -0.04 1.99 2.14 1setA1 GLU 310 HG2 0.02 0.03 0.06 -0.04 2.34 2.41 1setA1 GLU 310 HG3 0.00 0.12 -0.18 -0.04 2.34 2.25 1setA1 LEU 311 H 0.11 0.43 0.00 -0.55 8.37 8.37 1setA1 LEU 311 HA 0.07 0.21 0.84 -0.75 4.35 4.72 1setA1 LEU 311 HB2 0.08 -0.02 -0.00 -0.04 1.64 1.65 1setA1 LEU 311 HB3 0.07 0.01 -0.07 -0.04 1.64 1.61 1setA1 LEU 311 HG 0.03 0.17 -0.30 -0.04 1.64 1.50 1setA1 LEU 311 HD13 -0.02 -0.05 -0.07 -0.04 0.93 0.74 1setA1 LEU 311 HD23 -0.14 0.02 -0.06 -0.04 0.89 0.66 1setA1 PRO 312 HA 0.03 0.11 0.59 -0.51 4.44 4.66 1setA1 PRO 312 HB2 0.03 0.05 -0.22 -0.04 2.28 2.10 1setA1 PRO 312 HB3 -0.00 0.10 -0.19 -0.04 2.02 1.89 1setA1 PRO 312 HG2 0.11 -0.18 0.15 -0.04 2.03 2.08 1setA1 PRO 312 HG3 0.06 0.07 0.08 -0.04 2.03 2.20 1setA1 PRO 312 HD2 0.06 0.08 0.29 -0.04 3.68 4.06 1setA1 PRO 312 HD3 0.06 0.23 0.21 -0.04 3.65 4.11 1setA1 TYR 313 H -0.26 0.57 0.40 -0.55 8.29 8.45 1setA1 TYR 313 HA 0.30 0.18 1.02 -0.75 4.56 5.31 1setA1 TYR 313 HB2 0.05 -0.00 0.05 -0.04 3.06 3.12 1setA1 TYR 313 HB3 0.06 0.02 -0.31 -0.04 2.98 2.70 1setA1 TYR 313 HD2 -0.01 0.15 -0.22 -0.04 7.15 7.03 1setA1 TYR 313 HE2 -0.03 -0.01 -0.12 -0.04 6.85 6.65 1setA1 ARG 314 H 0.20 0.51 0.40 -0.55 8.46 9.01 1setA1 ARG 314 HA -0.13 0.13 0.96 -0.75 4.34 4.54 1setA1 ARG 314 HB2 -0.29 0.11 0.16 -0.04 1.90 1.83 1setA1 ARG 314 HB3 -0.65 0.02 -0.20 -0.04 1.80 0.92 1setA1 ARG 314 HG2 -0.33 -0.03 -0.05 -0.04 1.67 1.22 1setA1 ARG 314 HG3 -0.16 -0.02 -0.38 -0.04 1.67 1.07 1setA1 ARG 314 HD2 -0.36 0.03 -0.11 -0.04 3.22 2.73 1setA1 ARG 314 HD3 -1.28 0.00 -0.13 -0.04 3.22 1.78 1setA1 LEU 315 H -0.02 0.47 0.38 -0.55 8.37 8.64 1setA1 LEU 315 HA 0.04 0.28 1.09 -0.75 4.35 5.01 1setA1 LEU 315 HB2 0.03 -0.07 0.18 -0.04 1.64 1.74 1setA1 LEU 315 HB3 0.03 0.01 -0.02 -0.04 1.64 1.63 1setA1 LEU 315 HG 0.02 0.05 -0.03 -0.04 1.64 1.64 1setA1 LEU 315 HD13 0.18 0.01 -0.21 -0.04 0.93 0.87 1setA1 LEU 315 HD23 0.04 -0.00 -0.07 -0.04 0.89 0.81 1setA1 VAL 316 H 0.02 0.64 0.33 -0.55 8.24 8.69 1setA1 VAL 316 HA 0.00 0.22 0.96 -0.75 4.13 4.57 1setA1 VAL 316 HB 0.02 -0.08 0.04 -0.04 2.12 2.05 1setA1 VAL 316 HG13 0.01 0.00 -0.38 -0.04 0.97 0.57 1setA1 VAL 316 HG23 -0.02 -0.01 -0.38 -0.04 0.95 0.50 1setA1 GLU 317 H 0.04 0.84 0.36 -0.55 8.60 9.29 1setA1 GLU 317 HA 0.10 0.07 0.82 -0.75 4.29 4.52 1setA1 GLU 317 HB2 0.09 -0.04 0.15 -0.04 2.09 2.25 1setA1 GLU 317 HB3 0.05 -0.05 0.30 -0.04 1.99 2.26 1setA1 GLU 317 HG2 0.14 0.08 0.05 -0.04 2.34 2.57 1setA1 GLU 317 HG3 0.14 0.10 -0.11 -0.04 2.34 2.43 1setA1 VAL 318 H 0.07 0.67 0.38 -0.55 8.24 8.81 1setA1 VAL 318 HA 0.03 -0.02 0.58 -0.75 4.13 3.97 1setA1 VAL 318 HB 0.05 0.09 0.08 -0.04 2.12 2.29 1setA1 VAL 318 HG13 0.02 0.04 -0.30 -0.04 0.97 0.70 1setA1 VAL 318 HG23 0.03 -0.02 -0.14 -0.04 0.95 0.78 1setA1 ALA 319 H 0.01 0.02 -0.01 -0.55 8.40 7.87 1setA1 ALA 319 HA -0.02 0.28 0.34 -0.75 4.34 4.19 1setA1 ALA 319 HB3 -0.02 -0.04 -0.36 -0.04 1.41 0.95 1setA1 THR 320 H -0.05 0.58 0.32 -0.55 8.28 8.58 1setA1 THR 320 HA -0.04 0.06 0.14 -0.75 4.39 3.80 1setA1 THR 320 HB -0.06 -0.00 -0.11 -0.04 4.32 4.10 1setA1 THR 320 HG23 -0.10 0.05 -0.05 -0.04 1.22 1.08 1setA1 GLY 321 H -0.03 0.46 -0.03 -0.55 8.43 8.29 1setA1 GLY 321 HA2 -0.02 0.19 0.60 -0.51 4.01 4.27 1setA1 GLY 321 HA3 -0.02 -0.09 0.20 -0.51 4.01 3.59 1setA1 ASP 322 H -0.01 0.59 -0.34 -0.55 8.40 8.10 1setA1 ASP 322 HA 0.02 0.17 0.89 -0.75 4.63 4.96 1setA1 ASP 322 HB2 0.01 -0.20 -0.23 -0.04 2.71 2.25 1setA1 ASP 322 HB3 0.01 0.06 -0.11 -0.04 2.70 2.62 1setA1 MET 323 H -0.00 0.31 -0.09 -0.55 8.47 8.14 1setA1 MET 323 HA 0.02 0.04 0.54 -0.75 4.52 4.36 1setA1 MET 323 HB2 -0.00 -0.08 -0.08 -0.04 2.15 1.94 1setA1 MET 323 HB3 0.01 -0.06 -0.13 -0.04 2.03 1.82 1setA1 MET 323 HG2 -0.02 0.04 -0.06 -0.04 2.63 2.55 1setA1 MET 323 HG3 -0.03 0.22 -0.06 -0.04 2.56 2.64 1setA1 MET 323 HE3 0.04 -0.05 -0.19 -0.04 2.10 1.86 1setA1 GLY 324 H 0.00 0.13 -0.31 -0.55 8.43 7.70 1setA1 GLY 324 HA2 0.05 0.04 0.25 -0.51 4.01 3.84 1setA1 GLY 324 HA3 0.06 0.16 0.86 -0.51 4.01 4.58 1setA1 PRO 325 HA -0.18 0.13 0.34 -0.51 4.44 4.23 1setA1 PRO 325 HB2 -0.12 0.12 -0.10 -0.04 2.28 2.14 1setA1 PRO 325 HB3 -0.05 0.05 0.03 -0.04 2.02 2.00 1setA1 PRO 325 HG2 -0.09 0.06 0.04 -0.04 2.03 2.01 1setA1 PRO 325 HG3 -0.09 0.02 0.04 -0.04 2.03 1.97 1setA1 PRO 325 HD2 -0.01 0.08 0.15 -0.04 3.68 3.86 1setA1 PRO 325 HD3 -0.08 0.12 0.14 -0.04 3.65 3.80 1setA1 GLY 326 H -0.66 0.09 -0.20 -0.55 8.43 7.10 1setA1 GLY 326 HA2 -2.21 0.11 0.43 -0.51 4.01 1.84 1setA1 GLY 326 HA3 -1.62 0.01 0.25 -0.51 4.01 2.14 1setA1 LYS 327 H -0.24 0.38 -0.48 -0.55 8.42 7.53 1setA1 LYS 327 HA -0.04 0.09 0.50 -0.75 4.32 4.12 1setA1 LYS 327 HB2 -0.05 0.13 -0.13 -0.04 1.87 1.77 1setA1 LYS 327 HB3 0.00 -0.10 -0.24 -0.04 1.79 1.41 1setA1 LYS 327 HG2 0.02 -0.01 -0.05 -0.04 1.46 1.38 1setA1 LYS 327 HG3 0.03 -0.13 -0.01 -0.04 1.46 1.32 1setA1 LYS 327 HD2 -0.07 -0.13 -0.31 -0.04 1.69 1.14 1setA1 LYS 327 HD3 -0.04 0.35 -0.09 -0.04 1.68 1.87 1setA1 LYS 327 HE2 0.04 -0.11 -0.11 -0.04 2.99 2.77 1setA1 LYS 327 HE3 0.01 -0.04 -0.11 -0.04 2.99 2.81 1setA1 TRP 328 H 0.17 0.59 0.46 -0.55 7.97 8.64 1setA1 TRP 328 HA -0.04 0.31 0.73 -0.75 4.62 4.87 1setA1 TRP 328 HB2 -0.11 -0.02 -0.02 -0.04 3.23 3.04 1setA1 TRP 328 HB3 -0.15 -0.02 0.09 -0.04 3.23 3.12 1setA1 TRP 328 HD1 -0.33 -0.04 -0.08 -0.04 7.22 6.73 1setA1 TRP 328 HE1 -0.20 -0.04 -0.05 -0.04 10.20 9.88 1setA1 TRP 328 HE3 -0.01 0.35 -0.05 -0.04 7.59 7.84 1setA1 TRP 328 HZ2 0.09 -0.05 0.01 -0.04 7.44 7.45 1setA1 TRP 328 HZ3 0.01 0.06 -0.12 -0.04 7.13 7.04 1setA1 TRP 328 HH2 0.07 -0.02 0.01 -0.04 7.19 7.21 1setA1 ARG 329 H 0.03 0.30 0.32 -0.55 8.46 8.55 1setA1 ARG 329 HA -0.23 0.19 0.76 -0.75 4.34 4.30 1setA1 ARG 329 HB2 -0.53 -0.11 -0.11 -0.04 1.90 1.11 1setA1 ARG 329 HB3 -0.69 -0.00 -0.13 -0.04 1.80 0.94 1setA1 ARG 329 HG2 -1.97 0.08 0.02 -0.04 1.67 -0.24 1setA1 ARG 329 HG3 -1.58 -0.06 -0.08 -0.04 1.67 -0.09 1setA1 ARG 329 HD2 -0.38 -0.00 -0.16 -0.04 3.22 2.63 1setA1 ARG 329 HD3 -0.46 0.07 -0.04 -0.04 3.22 2.76 1setA1 GLN 330 H 0.00 0.28 0.13 -0.55 8.47 8.33 1setA1 GLN 330 HA 0.17 0.45 0.84 -0.75 4.36 5.06 1setA1 GLN 330 HB2 0.05 0.06 -0.19 -0.04 2.15 2.02 1setA1 GLN 330 HB3 0.05 -0.05 0.06 -0.04 2.02 2.03 1setA1 GLN 330 HG2 0.06 -0.07 -0.19 -0.04 2.40 2.17 1setA1 GLN 330 HG3 0.07 0.07 -0.06 -0.04 2.39 2.43 1setA1 GLN 330 HE21 0.02 0.05 -0.09 -0.04 6.97 6.91 1setA1 GLN 330 HE22 0.03 -0.09 -0.14 -0.04 7.69 7.45 1setA1 VAL 331 H 0.15 0.53 0.28 -0.55 8.24 8.64 1setA1 VAL 331 HA 0.08 0.30 1.05 -0.75 4.13 4.81 1setA1 VAL 331 HB 0.02 -0.05 0.15 -0.04 2.12 2.20 1setA1 VAL 331 HG13 0.03 0.01 -0.15 -0.04 0.97 0.81 1setA1 VAL 331 HG23 0.21 -0.02 -0.11 -0.04 0.95 0.99 1setA1 ASP 332 H 0.04 0.46 0.30 -0.55 8.40 8.65 1setA1 ASP 332 HA 0.02 0.18 0.98 -0.75 4.63 5.06 1setA1 ASP 332 HB2 0.03 -0.02 0.12 -0.04 2.71 2.80 1setA1 ASP 332 HB3 0.03 0.01 -0.01 -0.04 2.70 2.69 1setA1 ILE 333 H 0.04 0.57 0.37 -0.55 8.25 8.68 1setA1 ILE 333 HA 0.03 0.27 1.04 -0.75 4.18 4.77 1setA1 ILE 333 HB -0.05 -0.11 0.14 -0.04 1.89 1.83 1setA1 ILE 333 HG12 -0.07 0.04 -0.14 -0.04 1.49 1.29 1setA1 ILE 333 HG13 -0.09 -0.03 -0.09 -0.04 1.21 0.96 1setA1 ILE 333 HG23 -0.11 0.03 -0.15 -0.04 0.93 0.65 1setA1 ILE 333 HD13 -0.34 0.01 -0.09 -0.04 0.88 0.42 1setA1 GLU 334 H 0.11 0.64 0.24 -0.55 8.60 9.05 1setA1 GLU 334 HA 0.11 0.19 0.91 -0.75 4.29 4.74 1setA1 GLU 334 HB2 0.13 -0.01 -0.08 -0.04 2.09 2.09 1setA1 GLU 334 HB3 0.20 -0.02 -0.42 -0.04 1.99 1.71 1setA1 GLU 334 HG2 0.06 -0.03 -0.45 -0.04 2.34 1.87 1setA1 GLU 334 HG3 0.05 -0.02 -0.44 -0.04 2.34 1.89 1setA1 VAL 335 H 0.11 0.57 0.26 -0.55 8.24 8.63 1setA1 VAL 335 HA 0.26 0.31 1.01 -0.75 4.13 4.96 1setA1 VAL 335 HB 0.02 -0.06 0.09 -0.04 2.12 2.12 1setA1 VAL 335 HG13 0.04 0.09 -0.01 -0.04 0.97 1.05 1setA1 VAL 335 HG23 0.10 -0.02 -0.17 -0.04 0.95 0.82 1setA1 TYR 336 H 0.08 0.57 0.19 -0.55 8.29 8.57 1setA1 TYR 336 HA -0.63 0.02 0.51 -0.75 4.56 3.71 1setA1 TYR 336 HB2 -0.77 0.02 -0.05 -0.04 3.06 2.22 1setA1 TYR 336 HB3 -0.24 0.07 0.13 -0.04 2.98 2.89 1setA1 TYR 336 HD2 -0.65 -0.01 -0.21 -0.04 7.15 6.24 1setA1 TYR 336 HE2 -0.10 0.05 -0.26 -0.04 6.85 6.50 1setA1 LEU 337 H -0.57 0.78 0.28 -0.55 8.37 8.31 1setA1 LEU 337 HA -0.27 0.22 0.89 -0.75 4.35 4.43 1setA1 LEU 337 HB2 -0.19 0.06 0.02 -0.04 1.64 1.50 1setA1 LEU 337 HB3 -0.23 0.00 0.22 -0.04 1.64 1.58 1setA1 LEU 337 HG -0.12 -0.21 -0.07 -0.04 1.64 1.20 1setA1 LEU 337 HD13 -0.14 0.01 -0.08 -0.04 0.93 0.67 1setA1 LEU 337 HD23 -0.09 -0.00 -0.03 -0.04 0.89 0.72 1setA1 PRO 338 HA -0.36 0.05 0.29 -0.51 4.44 3.91 1setA1 PRO 338 HB2 0.01 0.02 0.06 -0.04 2.28 2.32 1setA1 PRO 338 HB3 0.15 0.08 0.08 -0.04 2.02 2.30 1setA1 PRO 338 HG2 0.17 0.17 -0.07 -0.04 2.03 2.26 1setA1 PRO 338 HG3 0.13 0.06 0.02 -0.04 2.03 2.20 1setA1 PRO 338 HD2 -0.11 0.01 0.14 -0.04 3.68 3.68 1setA1 PRO 338 HD3 -0.21 0.43 0.03 -0.04 3.65 3.86 1setA1 SER 339 H -0.11 0.06 -0.24 -0.55 8.46 7.62 1setA1 SER 339 HA -0.06 0.17 0.27 -0.75 4.49 4.12 1setA1 SER 339 HB2 -0.05 0.01 0.09 -0.04 3.95 3.95 1setA1 SER 339 HB3 -0.05 0.03 0.04 -0.04 3.93 3.91 1setA1 GLU 340 H -0.15 0.41 -0.15 -0.55 8.60 8.15 1setA1 GLU 340 HA -0.05 0.18 0.88 -0.75 4.29 4.55 1setA1 GLU 340 HB2 -0.12 0.07 0.08 -0.04 2.09 2.09 1setA1 GLU 340 HB3 -0.05 0.01 0.08 -0.04 1.99 1.98 1setA1 GLU 340 HG2 -0.04 0.03 -0.00 -0.04 2.34 2.29 1setA1 GLU 340 HG3 -0.06 -0.11 -0.10 -0.04 2.34 2.04 1setA1 GLY 341 H -0.14 0.33 -0.16 -0.55 8.43 7.91 1setA1 GLY 341 HA2 0.04 0.05 0.28 -0.51 4.01 3.86 1setA1 GLY 341 HA3 0.03 0.03 0.45 -0.51 4.01 4.01 1setA1 ARG 342 H -0.22 0.18 -0.24 -0.55 8.46 7.63 1setA1 ARG 342 HA 0.19 0.10 0.36 -0.75 4.34 4.23 1setA1 ARG 342 HB2 0.11 -0.04 0.09 -0.04 1.90 2.01 1setA1 ARG 342 HB3 0.07 0.16 -0.12 -0.04 1.80 1.87 1setA1 ARG 342 HG2 -0.02 0.12 -0.34 -0.04 1.67 1.38 1setA1 ARG 342 HG3 -0.02 -0.04 -0.26 -0.04 1.67 1.31 1setA1 ARG 342 HD2 0.04 -0.01 -0.05 -0.04 3.22 3.16 1setA1 ARG 342 HD3 0.01 0.03 -0.07 -0.04 3.22 3.16 1setA1 TYR 343 H 0.35 0.16 0.06 -0.55 8.29 8.30 1setA1 TYR 343 HA 0.06 0.26 0.50 -0.75 4.56 4.63 1setA1 TYR 343 HB2 0.06 -0.02 -0.01 -0.04 3.06 3.05 1setA1 TYR 343 HB3 0.06 -0.04 -0.28 -0.04 2.98 2.68 1setA1 TYR 343 HD2 0.12 0.05 -0.32 -0.04 7.15 6.96 1setA1 TYR 343 HE2 0.01 0.04 -0.27 -0.04 6.85 6.59 1setA1 ARG 344 H 0.03 0.68 0.27 -0.55 8.46 8.89 1setA1 ARG 344 HA 0.03 0.13 0.73 -0.75 4.34 4.47 1setA1 ARG 344 HB2 -0.06 0.01 0.07 -0.04 1.90 1.88 1setA1 ARG 344 HB3 -0.05 0.05 0.05 -0.04 1.80 1.81 1setA1 ARG 344 HG2 -0.04 0.04 -0.46 -0.04 1.67 1.17 1setA1 ARG 344 HG3 -0.07 -0.06 -0.07 -0.04 1.67 1.43 1setA1 ARG 344 HD2 -0.02 -0.03 0.08 -0.04 3.22 3.21 1setA1 ARG 344 HD3 -0.02 0.03 -0.02 -0.04 3.22 3.18 1setA1 GLU 345 H 0.00 0.12 0.07 -0.55 8.60 8.25 1setA1 GLU 345 HA 0.03 0.08 0.47 -0.75 4.29 4.12 1setA1 GLU 345 HB2 -0.00 -0.00 0.08 -0.04 2.09 2.13 1setA1 GLU 345 HB3 -0.03 0.01 0.07 -0.04 1.99 2.00 1setA1 GLU 345 HG2 -0.01 -0.03 -0.21 -0.04 2.34 2.05 1setA1 GLU 345 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.27 1setA1 THR 346 H 0.06 0.59 0.49 -0.55 8.28 8.88 1setA1 THR 346 HA -0.10 0.18 0.84 -0.75 4.39 4.55 1setA1 THR 346 HB -0.09 -0.06 0.05 -0.04 4.32 4.19 1setA1 THR 346 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.07 1setA1 HIS 347 H 0.10 0.32 0.35 -0.55 8.41 8.64 1setA1 HIS 347 HA -0.04 0.12 0.87 -0.75 4.63 4.82 1setA1 HIS 347 HB2 -0.07 -0.07 0.11 -0.04 3.26 3.18 1setA1 HIS 347 HB3 -0.07 0.05 -0.00 -0.04 3.20 3.12 1setA1 HIS 347 HD2 -0.09 0.20 -0.30 -0.04 6.97 6.73 1setA1 HIS 347 HE1 -0.11 -0.00 -0.07 -0.04 7.75 7.52 1setA1 SER 348 H 0.04 0.12 0.14 -0.55 8.46 8.21 1setA1 SER 348 HA 0.02 0.17 0.92 -0.75 4.49 4.85 1setA1 SER 348 HB2 0.01 -0.04 -0.19 -0.04 3.95 3.69 1setA1 SER 348 HB3 0.02 0.00 0.11 -0.04 3.93 4.03 1setA1 CYS 349 H -0.02 0.61 0.26 -0.55 8.50 8.80 1setA1 CYS 349 HA -0.04 0.24 1.04 -0.75 4.58 5.06 1setA1 CYS 349 HB2 -0.19 0.00 0.15 -0.04 2.97 2.89 1setA1 CYS 349 HB3 -0.26 -0.13 0.22 -0.04 2.97 2.76 1setA1 SER 350 H 0.07 0.63 0.42 -0.55 8.46 9.03 1setA1 SER 350 HA 0.21 0.35 1.08 -0.75 4.49 5.38 1setA1 SER 350 HB2 0.09 -0.04 0.05 -0.04 3.95 4.01 1setA1 SER 350 HB3 0.09 0.04 -0.02 -0.04 3.93 3.99 1setA1 ALA 351 H 0.13 0.52 0.37 -0.55 8.40 8.88 1setA1 ALA 351 HA 0.13 0.17 0.97 -0.75 4.34 4.85 1setA1 ALA 351 HB3 0.07 -0.03 0.12 -0.04 1.41 1.52 1setA1 LEU 352 H 0.03 0.67 0.37 -0.55 8.37 8.89 1setA1 LEU 352 HA 0.05 0.26 1.15 -0.75 4.35 5.07 1setA1 LEU 352 HB2 0.12 -0.00 0.05 -0.04 1.64 1.78 1setA1 LEU 352 HB3 0.20 0.04 0.17 -0.04 1.64 2.02 1setA1 LEU 352 HG 0.06 -0.01 -0.44 -0.04 1.64 1.21 1setA1 LEU 352 HD13 0.11 -0.01 -0.27 -0.04 0.93 0.71 1setA1 LEU 352 HD23 0.11 0.03 -0.15 -0.04 0.89 0.85 1setA1 LEU 353 H -0.19 0.02 0.03 -0.55 8.37 7.69 1setA1 LEU 353 HA -1.01 -0.02 0.36 -0.75 4.35 2.93 1setA1 LEU 353 HB2 -0.32 0.17 0.10 -0.04 1.64 1.54 1setA1 LEU 353 HB3 -0.97 -0.01 0.20 -0.04 1.64 0.82 1setA1 LEU 353 HG -0.61 0.02 -0.09 -0.04 1.64 0.91 1setA1 LEU 353 HD13 -1.03 0.03 -0.01 -0.04 0.93 -0.13 1setA1 LEU 353 HD23 -1.00 -0.02 0.02 -0.04 0.89 -0.16 1setA1 ASP 354 H -0.15 0.17 0.25 -0.55 8.40 8.12 1setA1 ASP 354 HA 0.14 0.19 0.99 -0.75 4.63 5.20 1setA1 ASP 354 HB2 0.16 -0.02 0.15 -0.04 2.71 2.97 1setA1 ASP 354 HB3 0.43 0.02 -0.11 -0.04 2.70 2.99 1setA1 TRP 355 H 0.24 0.61 0.10 -0.55 7.97 8.38 1setA1 TRP 355 HA -0.02 0.38 0.51 -0.75 4.62 4.73 1setA1 TRP 355 HB2 0.01 -0.12 0.14 -0.04 3.23 3.23 1setA1 TRP 355 HB3 0.01 0.07 0.21 -0.04 3.23 3.49 1setA1 TRP 355 HD1 0.06 -0.16 -0.26 -0.04 7.22 6.82 1setA1 TRP 355 HE1 0.04 0.45 -0.08 -0.04 10.20 10.56 1setA1 TRP 355 HE3 0.03 -0.07 -0.22 -0.04 7.59 7.29 1setA1 TRP 355 HZ2 0.02 0.07 -0.16 -0.04 7.44 7.33 1setA1 TRP 355 HZ3 0.03 0.19 -0.05 -0.04 7.13 7.26 1setA1 TRP 355 HH2 0.02 -0.02 -0.00 -0.04 7.19 7.15 1setA1 GLN 356 H 0.24 0.02 -0.14 -0.55 8.47 8.05 1setA1 GLN 356 HA -0.04 0.32 0.55 -0.75 4.36 4.45 1setA1 GLN 356 HB2 0.18 -0.15 0.06 -0.04 2.15 2.20 1setA1 GLN 356 HB3 0.14 0.11 0.05 -0.04 2.02 2.28 1setA1 GLN 356 HG2 0.35 0.23 -0.01 -0.04 2.40 2.93 1setA1 GLN 356 HG3 0.39 -0.07 -0.00 -0.04 2.39 2.67 1setA1 GLN 356 HE21 0.18 -0.15 -0.04 -0.04 6.97 6.92 1setA1 GLN 356 HE22 0.24 0.58 0.19 -0.04 7.69 8.66 1setA1 ALA 357 H 0.10 0.02 -0.13 -0.55 8.40 7.85 1setA1 ALA 357 HA 0.13 0.01 0.33 -0.75 4.34 4.05 1setA1 ALA 357 HB3 0.21 0.02 0.19 -0.04 1.41 1.78 1setA1 ARG 358 H -0.17 0.63 -0.27 -0.55 8.46 8.09 1setA1 ARG 358 HA -0.58 -0.05 0.39 -0.75 4.34 3.35 1setA1 ARG 358 HB2 -0.33 0.35 0.03 -0.04 1.90 1.91 1setA1 ARG 358 HB3 -0.37 -0.09 -0.05 -0.04 1.80 1.25 1setA1 ARG 358 HG2 -1.27 -0.13 -0.02 -0.04 1.67 0.20 1setA1 ARG 358 HG3 -0.49 0.08 0.06 -0.04 1.67 1.27 1setA1 ARG 358 HD2 -0.17 0.35 -0.17 -0.04 3.22 3.19 1setA1 ARG 358 HD3 -0.24 -0.07 -0.33 -0.04 3.22 2.54 1setA1 ARG 359 H -0.22 0.38 -0.20 -0.55 8.46 7.87 1setA1 ARG 359 HA -0.17 0.03 0.70 -0.75 4.34 4.15 1setA1 ARG 359 HB2 -0.19 0.14 0.17 -0.04 1.90 1.98 1setA1 ARG 359 HB3 -0.18 -0.08 -0.03 -0.04 1.80 1.46 1setA1 ARG 359 HG2 -0.48 -0.11 0.04 -0.04 1.67 1.08 1setA1 ARG 359 HG3 -0.59 0.19 0.16 -0.04 1.67 1.39 1setA1 ARG 359 HD2 -1.92 0.05 -0.06 -0.04 3.22 1.25 1setA1 ARG 359 HD3 -0.50 -0.04 -0.13 -0.04 3.22 2.50 1setA1 ALA 360 H -0.03 0.71 0.08 -0.55 8.40 8.61 1setA1 ALA 360 HA -0.00 0.07 0.60 -0.75 4.34 4.25 1setA1 ALA 360 HB3 0.04 -0.02 -0.04 -0.04 1.41 1.35 1setA1 ASN 361 H 0.04 0.24 -0.33 -0.55 8.53 7.94 1setA1 ASN 361 HA 0.26 0.03 0.31 -0.75 4.76 4.61 1setA1 ASN 361 HB2 0.08 0.05 -0.20 -0.04 2.88 2.77 1setA1 ASN 361 HB3 0.07 0.11 0.04 -0.04 2.79 2.97 1setA1 ASN 361 HD21 0.05 -0.06 -0.09 -0.04 7.03 6.89 1setA1 ASN 361 HD22 0.23 0.04 -0.16 -0.04 7.74 7.81 1setA1 LEU 362 H 0.25 0.44 0.20 -0.55 8.37 8.71 1setA1 LEU 362 HA 0.14 0.24 0.79 -0.75 4.35 4.77 1setA1 LEU 362 HB2 0.19 -0.14 0.16 -0.04 1.64 1.80 1setA1 LEU 362 HB3 0.16 -0.03 -0.03 -0.04 1.64 1.70 1setA1 LEU 362 HG 0.13 -0.00 -0.44 -0.04 1.64 1.29 1setA1 LEU 362 HD13 0.19 0.01 -0.12 -0.04 0.93 0.96 1setA1 LEU 362 HD23 0.16 0.08 -0.30 -0.04 0.89 0.78 1setA1 ARG 363 H 0.09 0.52 0.30 -0.55 8.46 8.82 1setA1 ARG 363 HA 0.09 0.17 1.30 -0.75 4.34 5.14 1setA1 ARG 363 HB2 -0.07 0.03 -0.03 -0.04 1.90 1.80 1setA1 ARG 363 HB3 -0.19 0.01 0.01 -0.04 1.80 1.60 1setA1 ARG 363 HG2 -0.58 -0.01 -0.35 -0.04 1.67 0.70 1setA1 ARG 363 HG3 -0.05 -0.12 -0.81 -0.04 1.67 0.65 1setA1 ARG 363 HD2 -0.42 -0.05 -0.24 -0.04 3.22 2.48 1setA1 ARG 363 HD3 -0.40 -0.01 -0.22 -0.04 3.22 2.55 1setA1 TYR 364 H -0.07 0.46 0.29 -0.55 8.29 8.41 1setA1 TYR 364 HA -0.03 0.12 0.82 -0.75 4.56 4.72 1setA1 TYR 364 HB2 -0.01 0.13 -0.09 -0.04 3.06 3.05 1setA1 TYR 364 HB3 -0.03 -0.01 -0.23 -0.04 2.98 2.68 1setA1 TYR 364 HD2 0.07 0.10 -0.32 -0.04 7.15 6.96 1setA1 TYR 364 HE2 0.06 0.06 -0.19 -0.04 6.85 6.74 1setA1 ARG 365 H 0.13 0.59 0.20 -0.55 8.46 8.82 1setA1 ARG 365 HA -0.16 0.16 0.62 -0.75 4.34 4.20 1setA1 ARG 365 HB2 -0.03 0.03 -0.08 -0.04 1.90 1.78 1setA1 ARG 365 HB3 0.03 -0.10 0.15 -0.04 1.80 1.84 1setA1 ARG 365 HG2 -0.02 0.06 -0.22 -0.04 1.67 1.45 1setA1 ARG 365 HG3 -0.06 0.03 -0.20 -0.04 1.67 1.39 1setA1 ARG 365 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.13 1setA1 ARG 365 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 1setA1 ASP 366 H -0.22 0.82 0.26 -0.55 8.40 8.71 1setA1 ASP 366 HA 0.19 0.11 0.37 -0.75 4.63 4.55 1setA1 ASP 366 HB2 -0.03 -0.00 0.09 -0.04 2.71 2.73 1setA1 ASP 366 HB3 -0.32 0.14 0.08 -0.04 2.70 2.56 1setA1 PRO 367 HA -0.26 0.12 0.33 -0.51 4.44 4.12 1setA1 PRO 367 HB2 -0.30 0.06 0.10 -0.04 2.28 2.10 1setA1 PRO 367 HB3 -0.94 0.05 0.12 -0.04 2.02 1.21 1setA1 PRO 367 HG2 -0.25 0.03 0.02 -0.04 2.03 1.80 1setA1 PRO 367 HG3 -0.44 0.07 0.06 -0.04 2.03 1.68 1setA1 PRO 367 HD2 -0.21 0.08 0.18 -0.04 3.68 3.69 1setA1 PRO 367 HD3 -0.92 0.17 0.20 -0.04 3.65 3.06 1setA1 GLU 368 H -0.14 0.03 -0.45 -0.55 8.60 7.49 1setA1 GLU 368 HA -0.08 0.19 0.73 -0.75 4.29 4.38 1setA1 GLU 368 HB2 -0.08 -0.09 -0.04 -0.04 2.09 1.84 1setA1 GLU 368 HB3 -0.06 0.05 0.15 -0.04 1.99 2.09 1setA1 GLU 368 HG2 -0.09 -0.07 -0.06 -0.04 2.34 2.07 1setA1 GLU 368 HG3 -0.06 0.01 -0.01 -0.04 2.34 2.24 1setA1 GLY 369 H -0.09 0.56 -0.15 -0.55 8.43 8.20 1setA1 GLY 369 HA2 -0.06 0.02 0.26 -0.51 4.01 3.72 1setA1 GLY 369 HA3 -0.05 0.07 0.26 -0.51 4.01 3.78 1setA1 ARG 370 H -0.10 -0.07 -0.45 -0.55 8.46 7.29 1setA1 ARG 370 HA -0.09 0.19 0.90 -0.75 4.34 4.58 1setA1 ARG 370 HB2 -0.08 0.06 -0.02 -0.04 1.90 1.81 1setA1 ARG 370 HB3 -0.12 -0.12 0.01 -0.04 1.80 1.53 1setA1 ARG 370 HG2 -0.08 -0.04 -0.05 -0.04 1.67 1.46 1setA1 ARG 370 HG3 -0.11 0.14 -0.12 -0.04 1.67 1.54 1setA1 ARG 370 HD2 -0.07 0.03 0.10 -0.04 3.22 3.23 1setA1 ARG 370 HD3 -0.06 -0.01 0.00 -0.04 3.22 3.12 1setA1 VAL 371 H -0.13 0.18 0.16 -0.55 8.24 7.90 1setA1 VAL 371 HA -0.25 0.28 0.95 -0.75 4.13 4.35 1setA1 VAL 371 HB -0.14 -0.04 0.14 -0.04 2.12 2.04 1setA1 VAL 371 HG13 -0.19 0.01 -0.22 -0.04 0.97 0.53 1setA1 VAL 371 HG23 -0.10 0.01 -0.09 -0.04 0.95 0.73 1setA1 ARG 372 H -0.51 0.67 0.37 -0.55 8.46 8.44 1setA1 ARG 372 HA -0.23 0.15 0.85 -0.75 4.34 4.35 1setA1 ARG 372 HB2 -0.95 -0.05 -0.01 -0.04 1.90 0.85 1setA1 ARG 372 HB3 -0.13 0.10 0.04 -0.04 1.80 1.76 1setA1 ARG 372 HG2 -0.26 -0.03 -0.52 -0.04 1.67 0.81 1setA1 ARG 372 HG3 -0.28 -0.08 -0.09 -0.04 1.67 1.19 1setA1 ARG 372 HD2 -0.05 0.01 0.01 -0.04 3.22 3.15 1setA1 ARG 372 HD3 -0.08 0.05 0.02 -0.04 3.22 3.17 1setA1 TYR 373 H 0.05 0.08 0.17 -0.55 8.29 8.05 1setA1 TYR 373 HA 0.08 0.30 0.87 -0.75 4.56 5.05 1setA1 TYR 373 HB2 0.10 -0.12 0.17 -0.04 3.06 3.16 1setA1 TYR 373 HB3 0.12 0.10 0.06 -0.04 2.98 3.22 1setA1 TYR 373 HD2 0.04 0.04 -0.02 -0.04 7.15 7.17 1setA1 TYR 373 HE2 0.01 -0.02 -0.06 -0.04 6.85 6.74 1setA1 ALA 374 H 0.30 0.55 0.22 -0.55 8.40 8.93 1setA1 ALA 374 HA 0.21 -0.04 0.58 -0.75 4.34 4.34 1setA1 ALA 374 HB3 0.09 0.06 -0.03 -0.04 1.41 1.49 1setA1 TYR 375 H 0.07 0.44 0.01 -0.55 8.29 8.25 1setA1 TYR 375 HA 0.03 0.39 0.68 -0.75 4.56 4.91 1setA1 TYR 375 HB2 -0.06 -0.01 -0.12 -0.04 3.06 2.84 1setA1 TYR 375 HB3 -0.05 -0.02 -0.03 -0.04 2.98 2.85 1setA1 TYR 375 HD2 -0.03 0.12 -0.38 -0.04 7.15 6.82 1setA1 TYR 375 HE2 -0.07 -0.01 -0.25 -0.04 6.85 6.48 1setA1 THR 376 H 0.07 0.45 0.26 -0.55 8.28 8.52 1setA1 THR 376 HA -0.09 0.37 1.16 -0.75 4.39 5.08 1setA1 THR 376 HB -0.07 0.11 0.13 -0.04 4.32 4.46 1setA1 THR 376 HG23 0.14 0.00 -0.18 -0.04 1.22 1.14 1setA1 LEU 377 H -0.22 0.68 0.44 -0.55 8.37 8.73 1setA1 LEU 377 HA 0.05 0.13 0.73 -0.75 4.35 4.50 1setA1 LEU 377 HB2 -0.02 -0.04 0.04 -0.04 1.64 1.57 1setA1 LEU 377 HB3 0.07 0.10 0.17 -0.04 1.64 1.95 1setA1 LEU 377 HG 0.07 -0.04 0.02 -0.04 1.64 1.64 1setA1 LEU 377 HD13 0.02 -0.03 -0.18 -0.04 0.93 0.70 1setA1 LEU 377 HD23 0.21 0.04 -0.01 -0.04 0.89 1.09 1setA1 ASN 378 H 0.06 0.51 0.35 -0.55 8.53 8.90 1setA1 ASN 378 HA 0.07 0.21 0.62 -0.75 4.76 4.91 1setA1 ASN 378 HB2 0.16 0.03 0.17 -0.04 2.88 3.20 1setA1 ASN 378 HB3 0.21 0.05 0.06 -0.04 2.79 3.07 1setA1 ASN 378 HD21 0.11 0.03 -0.13 -0.04 7.03 7.01 1setA1 ASN 378 HD22 0.16 0.02 -0.21 -0.04 7.74 7.67 1setA1 ASN 379 H 0.06 0.69 0.40 -0.55 8.53 9.13 1setA1 ASN 379 HA 0.01 0.27 0.66 -0.75 4.76 4.95 1setA1 ASN 379 HB2 -0.08 -0.06 -0.02 -0.04 2.88 2.68 1setA1 ASN 379 HB3 -0.04 0.03 0.05 -0.04 2.79 2.79 1setA1 ASN 379 HD21 -0.11 -0.09 -0.06 -0.04 7.03 6.72 1setA1 ASN 379 HD22 -0.12 0.18 -0.17 -0.04 7.74 7.59 1setA1 THR 380 H 0.04 0.03 0.14 -0.55 8.28 7.94 1setA1 THR 380 HA 0.02 0.04 0.67 -0.75 4.39 4.37 1setA1 THR 380 HB -0.05 0.01 0.02 -0.04 4.32 4.26 1setA1 THR 380 HG23 -0.15 0.05 -0.06 -0.04 1.22 1.01 1setA1 ALA 381 H 0.00 0.72 0.40 -0.55 8.40 8.99 1setA1 ALA 381 HA 0.02 0.15 0.79 -0.75 4.34 4.54 1setA1 ALA 381 HB3 -0.03 -0.01 -0.04 -0.04 1.41 1.29 1setA1 LEU 382 H -0.03 0.34 0.23 -0.55 8.37 8.37 1setA1 LEU 382 HA -0.17 0.13 0.59 -0.75 4.35 4.16 1setA1 LEU 382 HB2 -0.02 0.04 -0.24 -0.04 1.64 1.38 1setA1 LEU 382 HB3 -0.01 -0.07 -0.05 -0.04 1.64 1.47 1setA1 LEU 382 HG -0.06 -0.01 -0.12 -0.04 1.64 1.41 1setA1 LEU 382 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 1setA1 LEU 382 HD23 0.03 0.00 -0.16 -0.04 0.89 0.72 1setA1 ALA 383 H -0.17 0.27 0.22 -0.55 8.40 8.17 1setA1 ALA 383 HA 0.09 0.20 1.07 -0.75 4.34 4.94 1setA1 ALA 383 HB3 -0.01 0.02 0.16 -0.04 1.41 1.53 1setA1 THR 384 H 0.17 0.73 0.40 -0.55 8.28 9.03 1setA1 THR 384 HA -0.07 -0.03 0.82 -0.75 4.39 4.35 1setA1 THR 384 HB -0.00 -0.02 0.12 -0.04 4.32 4.37 1setA1 THR 384 HG23 -0.04 0.03 -0.13 -0.04 1.22 1.04 1setA1 PRO 385 HA -0.12 0.01 0.38 -0.51 4.44 4.20 1setA1 PRO 385 HB2 -0.37 -0.04 0.09 -0.04 2.28 1.93 1setA1 PRO 385 HB3 -0.43 0.04 0.06 -0.04 2.02 1.65 1setA1 PRO 385 HG2 -0.47 0.26 0.04 -0.04 2.03 1.82 1setA1 PRO 385 HG3 -1.67 0.03 0.04 -0.04 2.03 0.39 1setA1 PRO 385 HD2 -0.21 0.14 0.21 -0.04 3.68 3.78 1setA1 PRO 385 HD3 -0.10 0.15 0.49 -0.04 3.65 4.15 1setA1 ARG 386 H -0.23 0.23 -0.00 -0.55 8.46 7.90 1setA1 ARG 386 HA -0.23 0.05 0.27 -0.75 4.34 3.67 1setA1 ARG 386 HB2 -0.26 0.20 0.21 -0.04 1.90 2.00 1setA1 ARG 386 HB3 -0.23 -0.00 0.12 -0.04 1.80 1.65 1setA1 ARG 386 HG2 -0.17 -0.07 -0.13 -0.04 1.67 1.25 1setA1 ARG 386 HG3 -0.19 -0.09 0.08 -0.04 1.67 1.42 1setA1 ARG 386 HD2 -0.17 0.00 0.08 -0.04 3.22 3.09 1setA1 ARG 386 HD3 -0.13 0.05 0.03 -0.04 3.22 3.13 1setA1 ILE 387 H -0.15 0.28 -0.06 -0.55 8.25 7.77 1setA1 ILE 387 HA -0.14 0.08 0.39 -0.75 4.18 3.76 1setA1 ILE 387 HB -0.13 0.13 0.20 -0.04 1.89 2.05 1setA1 ILE 387 HG12 -0.08 0.03 -0.00 -0.04 1.49 1.40 1setA1 ILE 387 HG13 -0.11 -0.04 0.05 -0.04 1.21 1.07 1setA1 ILE 387 HG23 -0.15 -0.03 -0.11 -0.04 0.93 0.61 1setA1 ILE 387 HD13 -0.05 0.01 0.03 -0.04 0.88 0.83 1setA1 LEU 388 H -0.17 0.41 -0.26 -0.55 8.37 7.80 1setA1 LEU 388 HA -0.13 0.06 0.39 -0.75 4.35 3.92 1setA1 LEU 388 HB2 -0.14 0.24 0.21 -0.04 1.64 1.91 1setA1 LEU 388 HB3 -0.08 -0.05 0.04 -0.04 1.64 1.51 1setA1 LEU 388 HG -0.15 -0.06 0.03 -0.04 1.64 1.42 1setA1 LEU 388 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 1setA1 LEU 388 HD23 -0.19 0.01 -0.07 -0.04 0.89 0.60 1setA1 ALA 389 H -0.29 0.36 -0.07 -0.55 8.40 7.85 1setA1 ALA 389 HA -0.61 -0.08 0.45 -0.75 4.34 3.34 1setA1 ALA 389 HB3 -0.69 0.02 0.09 -0.04 1.41 0.80 1setA1 MET 390 H -0.19 0.31 -0.21 -0.55 8.47 7.83 1setA1 MET 390 HA -0.15 -0.01 0.39 -0.75 4.52 4.00 1setA1 MET 390 HB2 -0.11 0.07 0.08 -0.04 2.15 2.15 1setA1 MET 390 HB3 -0.10 0.10 -0.04 -0.04 2.03 1.95 1setA1 MET 390 HG2 -0.08 -0.01 -0.20 -0.04 2.63 2.30 1setA1 MET 390 HG3 -0.14 -0.07 -0.16 -0.04 2.56 2.15 1setA1 MET 390 HE3 -0.09 0.03 -0.08 -0.04 2.10 1.92 1setA1 LEU 391 H -0.13 0.39 -0.07 -0.55 8.37 8.02 1setA1 LEU 391 HA -0.31 0.15 0.54 -0.75 4.35 3.97 1setA1 LEU 391 HB2 -0.07 -0.04 0.18 -0.04 1.64 1.67 1setA1 LEU 391 HB3 0.10 -0.00 -0.03 -0.04 1.64 1.67 1setA1 LEU 391 HG -0.10 0.05 0.01 -0.04 1.64 1.56 1setA1 LEU 391 HD13 -0.23 -0.04 -0.10 -0.04 0.93 0.51 1setA1 LEU 391 HD23 0.06 0.01 0.02 -0.04 0.89 0.94 1setA1 LEU 392 H -0.03 0.66 0.01 -0.55 8.37 8.46 1setA1 LEU 392 HA 0.09 0.05 0.34 -0.75 4.35 4.08 1setA1 LEU 392 HB2 0.06 -0.03 0.14 -0.04 1.64 1.78 1setA1 LEU 392 HB3 0.14 -0.05 -0.05 -0.04 1.64 1.64 1setA1 LEU 392 HG 0.01 0.23 0.06 -0.04 1.64 1.90 1setA1 LEU 392 HD13 0.15 -0.05 -0.06 -0.04 0.93 0.93 1setA1 LEU 392 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 1setA1 GLU 393 H -0.01 0.40 -0.05 -0.55 8.60 8.38 1setA1 GLU 393 HA 0.02 0.03 0.29 -0.75 4.29 3.88 1setA1 GLU 393 HB2 -0.04 0.12 0.21 -0.04 2.09 2.33 1setA1 GLU 393 HB3 -0.01 -0.03 0.12 -0.04 1.99 2.02 1setA1 GLU 393 HG2 0.02 -0.00 0.03 -0.04 2.34 2.34 1setA1 GLU 393 HG3 0.03 0.23 0.21 -0.04 2.34 2.77 1setA1 ASN 394 H -0.06 0.42 -0.28 -0.55 8.53 8.07 1setA1 ASN 394 HA 0.21 0.02 0.50 -0.75 4.76 4.74 1setA1 ASN 394 HB2 -0.25 0.23 0.26 -0.04 2.88 3.08 1setA1 ASN 394 HB3 -0.10 0.02 0.06 -0.04 2.79 2.72 1setA1 ASN 394 HD21 -0.04 0.31 0.22 -0.04 7.03 7.49 1setA1 ASN 394 HD22 -0.09 0.25 0.29 -0.04 7.74 8.15 1setA1 HIS 395 H 0.06 0.40 -0.13 -0.55 8.41 8.20 1setA1 HIS 395 HA 0.13 0.17 0.95 -0.75 4.63 5.12 1setA1 HIS 395 HB2 0.08 0.11 0.11 -0.04 3.26 3.52 1setA1 HIS 395 HB3 0.06 -0.16 0.19 -0.04 3.20 3.25 1setA1 HIS 395 HD2 0.05 0.10 -0.10 -0.04 6.97 6.98 1setA1 HIS 395 HE1 0.02 0.24 0.08 -0.04 7.75 8.05 1setA1 GLN 396 H 0.22 0.27 -0.14 -0.55 8.47 8.27 1setA1 GLN 396 HA 0.17 0.06 0.65 -0.75 4.36 4.49 1setA1 GLN 396 HB2 0.11 -0.05 0.01 -0.04 2.15 2.19 1setA1 GLN 396 HB3 0.10 0.08 0.08 -0.04 2.02 2.25 1setA1 GLN 396 HG2 0.06 0.23 0.07 -0.04 2.40 2.71 1setA1 GLN 396 HG3 0.15 -0.09 -0.17 -0.04 2.39 2.24 1setA1 GLN 396 HE21 -0.16 0.38 0.13 -0.04 6.97 7.29 1setA1 GLN 396 HE22 -0.14 0.46 0.26 -0.04 7.69 8.22 1setA1 LEU 397 H 0.10 0.73 0.36 -0.55 8.37 9.01 1setA1 LEU 397 HA 0.22 0.17 0.75 -0.75 4.35 4.73 1setA1 LEU 397 HB2 0.02 -0.07 0.04 -0.04 1.64 1.59 1setA1 LEU 397 HB3 0.02 -0.13 0.11 -0.04 1.64 1.60 1setA1 LEU 397 HG 0.11 0.16 -0.09 -0.04 1.64 1.77 1setA1 LEU 397 HD13 0.04 -0.03 -0.15 -0.04 0.93 0.76 1setA1 LEU 397 HD23 0.10 0.02 -0.01 -0.04 0.89 0.96 1setA1 GLN 398 H -0.13 0.15 0.11 -0.55 8.47 8.06 1setA1 GLN 398 HA -1.71 0.11 0.33 -0.75 4.36 2.33 1setA1 GLN 398 HB2 -0.19 0.01 0.14 -0.04 2.15 2.07 1setA1 GLN 398 HB3 -0.19 -0.04 0.10 -0.04 2.02 1.85 1setA1 GLN 398 HG2 -0.22 0.01 -0.09 -0.04 2.40 2.06 1setA1 GLN 398 HG3 -0.33 0.03 0.00 -0.04 2.39 2.06 1setA1 GLN 398 HE21 -0.01 -0.00 -0.00 -0.04 6.97 6.92 1setA1 GLN 398 HE22 -0.07 -0.01 -0.04 -0.04 7.69 7.53 1setA1 ASP 399 H -0.16 0.04 -0.21 -0.55 8.40 7.52 1setA1 ASP 399 HA -0.16 0.19 0.55 -0.75 4.63 4.46 1setA1 ASP 399 HB2 -0.08 0.05 0.15 -0.04 2.71 2.79 1setA1 ASP 399 HB3 -0.08 -0.01 0.06 -0.04 2.70 2.62 1setA1 GLY 400 H -0.20 0.52 -0.45 -0.55 8.43 7.75 1setA1 GLY 400 HA2 -0.09 0.01 0.28 -0.51 4.01 3.70 1setA1 GLY 400 HA3 -0.13 0.08 0.55 -0.51 4.01 3.99 1setA1 ARG 401 H -0.03 -0.08 -0.29 -0.55 8.46 7.50 1setA1 ARG 401 HA 0.17 0.22 0.83 -0.75 4.34 4.81 1setA1 ARG 401 HB2 0.03 -0.16 -0.03 -0.04 1.90 1.70 1setA1 ARG 401 HB3 0.10 0.11 0.02 -0.04 1.80 1.99 1setA1 ARG 401 HG2 0.09 0.09 0.06 -0.04 1.67 1.87 1setA1 ARG 401 HG3 -0.02 -0.01 -0.18 -0.04 1.67 1.42 1setA1 ARG 401 HD2 0.06 0.09 -0.04 -0.04 3.22 3.29 1setA1 ARG 401 HD3 0.02 -0.03 0.00 -0.04 3.22 3.17 1setA1 VAL 402 H 0.24 0.32 0.19 -0.55 8.24 8.44 1setA1 VAL 402 HA 0.15 0.27 0.68 -0.75 4.13 4.47 1setA1 VAL 402 HB 0.06 -0.12 0.05 -0.04 2.12 2.07 1setA1 VAL 402 HG13 0.08 0.05 -0.21 -0.04 0.97 0.86 1setA1 VAL 402 HG23 0.30 0.01 -0.25 -0.04 0.95 0.96 1setA1 ARG 403 H 0.09 0.53 0.21 -0.55 8.46 8.74 1setA1 ARG 403 HA -0.03 0.04 1.01 -0.75 4.34 4.61 1setA1 ARG 403 HB2 -0.06 0.11 0.13 -0.04 1.90 2.04 1setA1 ARG 403 HB3 -0.00 -0.11 0.12 -0.04 1.80 1.77 1setA1 ARG 403 HG2 0.07 0.16 0.17 -0.04 1.67 2.03 1setA1 ARG 403 HG3 -0.06 0.00 0.01 -0.04 1.67 1.59 1setA1 ARG 403 HD2 -0.01 -0.08 0.02 -0.04 3.22 3.12 1setA1 ARG 403 HD3 0.03 0.00 0.02 -0.04 3.22 3.23 1setA1 VAL 404 H -0.09 0.68 0.23 -0.55 8.24 8.51 1setA1 VAL 404 HA -0.11 0.12 0.61 -0.75 4.13 4.00 1setA1 VAL 404 HB -0.09 -0.04 0.04 -0.04 2.12 1.98 1setA1 VAL 404 HG13 -0.04 0.03 -0.24 -0.04 0.97 0.68 1setA1 VAL 404 HG23 -0.32 -0.01 -0.32 -0.04 0.95 0.26 1setA1 PRO 405 HA -0.17 0.08 0.46 -0.51 4.44 4.31 1setA1 PRO 405 HB2 -0.10 -0.16 -0.03 -0.04 2.28 1.95 1setA1 PRO 405 HB3 -0.07 0.16 0.01 -0.04 2.02 2.08 1setA1 PRO 405 HG2 0.05 -0.00 0.07 -0.04 2.03 2.11 1setA1 PRO 405 HG3 -0.03 0.24 0.03 -0.04 2.03 2.23 1setA1 PRO 405 HD2 0.07 -0.01 0.14 -0.04 3.68 3.85 1setA1 PRO 405 HD3 0.09 0.27 0.21 -0.04 3.65 4.18 1setA1 GLN 406 H -0.05 0.17 0.17 -0.55 8.47 8.21 1setA1 GLN 406 HA -0.02 0.06 0.33 -0.75 4.36 3.97 1setA1 GLN 406 HB2 -0.00 0.01 0.17 -0.04 2.15 2.29 1setA1 GLN 406 HB3 0.01 -0.00 0.05 -0.04 2.02 2.03 1setA1 GLN 406 HG2 -0.02 0.03 0.13 -0.04 2.40 2.50 1setA1 GLN 406 HG3 -0.00 -0.00 0.07 -0.04 2.39 2.41 1setA1 GLN 406 HE21 -0.02 -0.02 0.04 -0.04 6.97 6.93 1setA1 GLN 406 HE22 -0.03 0.03 0.07 -0.04 7.69 7.72 1setA1 ALA 407 H -0.03 0.23 -0.12 -0.55 8.40 7.94 1setA1 ALA 407 HA 0.06 0.02 0.26 -0.75 4.34 3.94 1setA1 ALA 407 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 1setA1 LEU 408 H -0.08 0.46 -0.45 -0.55 8.37 7.75 1setA1 LEU 408 HA 0.04 0.19 0.96 -0.75 4.35 4.79 1setA1 LEU 408 HB2 -0.05 0.08 -0.00 -0.04 1.64 1.63 1setA1 LEU 408 HB3 0.08 -0.05 0.01 -0.04 1.64 1.63 1setA1 LEU 408 HG -0.61 0.06 -0.13 -0.04 1.64 0.93 1setA1 LEU 408 HD13 -0.71 -0.02 -0.20 -0.04 0.93 -0.04 1setA1 LEU 408 HD23 -0.31 -0.01 -0.14 -0.04 0.89 0.39 1setA1 ILE 409 H 0.02 0.51 -0.12 -0.55 8.25 8.11 1setA1 ILE 409 HA -0.00 0.09 0.25 -0.75 4.18 3.77 1setA1 ILE 409 HB 0.01 0.14 0.12 -0.04 1.89 2.12 1setA1 ILE 409 HG12 -0.03 -0.02 -0.10 -0.04 1.49 1.30 1setA1 ILE 409 HG13 -0.03 0.24 -0.13 -0.04 1.21 1.25 1setA1 ILE 409 HG23 -0.01 -0.04 -0.26 -0.04 0.93 0.58 1setA1 ILE 409 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 1setA1 PRO 410 HA -0.04 0.02 0.36 -0.51 4.44 4.27 1setA1 PRO 410 HB2 -0.14 0.08 -0.08 -0.04 2.28 2.10 1setA1 PRO 410 HB3 -0.10 -0.00 0.03 -0.04 2.02 1.91 1setA1 PRO 410 HG2 0.04 0.06 0.00 -0.04 2.03 2.10 1setA1 PRO 410 HG3 0.00 -0.02 0.01 -0.04 2.03 1.99 1setA1 PRO 410 HD2 0.13 0.27 -0.24 -0.04 3.68 3.80 1setA1 PRO 410 HD3 0.04 0.16 0.09 -0.04 3.65 3.90 1setA1 TYR 411 H 0.28 0.25 -0.54 -0.55 8.29 7.73 1setA1 TYR 411 HA 0.03 0.09 0.66 -0.75 4.56 4.59 1setA1 TYR 411 HB2 0.01 0.12 0.07 -0.04 3.06 3.22 1setA1 TYR 411 HB3 0.04 -0.08 0.08 -0.04 2.98 2.98 1setA1 TYR 411 HD2 0.05 0.02 0.04 -0.04 7.15 7.21 1setA1 TYR 411 HE2 0.15 0.02 -0.10 -0.04 6.85 6.89 1setA1 MET 412 H 0.08 0.41 -0.18 -0.55 8.47 8.23 1setA1 MET 412 HA 0.05 0.08 0.62 -0.75 4.52 4.51 1setA1 MET 412 HB2 0.06 0.19 0.02 -0.04 2.15 2.38 1setA1 MET 412 HB3 -0.02 -0.03 0.11 -0.04 2.03 2.06 1setA1 MET 412 HG2 -0.20 -0.02 -0.09 -0.04 2.63 2.28 1setA1 MET 412 HG3 -0.10 -0.05 -0.07 -0.04 2.56 2.30 1setA1 MET 412 HE3 -0.08 -0.02 -0.03 -0.04 2.10 1.93 1setA1 GLY 413 H 0.01 0.57 0.13 -0.55 8.43 8.60 1setA1 GLY 413 HA2 -0.01 -0.02 0.29 -0.51 4.01 3.75 1setA1 GLY 413 HA3 -0.01 0.08 0.61 -0.51 4.01 4.19 1setA1 LYS 414 H -0.02 0.30 -0.19 -0.55 8.42 7.95 1setA1 LYS 414 HA -0.02 0.04 0.58 -0.75 4.32 4.17 1setA1 LYS 414 HB2 -0.02 -0.07 0.08 -0.04 1.87 1.82 1setA1 LYS 414 HB3 -0.02 0.13 -0.18 -0.04 1.79 1.68 1setA1 LYS 414 HG2 -0.05 -0.02 -0.18 -0.04 1.46 1.17 1setA1 LYS 414 HG3 -0.06 0.13 -0.19 -0.04 1.46 1.29 1setA1 LYS 414 HD2 -0.01 0.04 -0.11 -0.04 1.69 1.56 1setA1 LYS 414 HD3 -0.04 -0.05 -0.03 -0.04 1.68 1.52 1setA1 LYS 414 HE2 -0.01 0.21 0.10 -0.04 2.99 3.25 1setA1 LYS 414 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 1setA1 GLU 415 H -0.02 0.14 0.12 -0.55 8.60 8.29 1setA1 GLU 415 HA -0.05 0.16 0.56 -0.75 4.29 4.21 1setA1 GLU 415 HB2 -0.02 0.01 0.08 -0.04 2.09 2.13 1setA1 GLU 415 HB3 -0.02 -0.02 0.14 -0.04 1.99 2.04 1setA1 GLU 415 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.28 1setA1 GLU 415 HG3 -0.02 -0.00 -0.08 -0.04 2.34 2.19 1setA1 VAL 416 H -0.04 0.18 -0.22 -0.55 8.24 7.60 1setA1 VAL 416 HA -0.05 0.20 0.81 -0.75 4.13 4.33 1setA1 VAL 416 HB -0.01 0.04 -0.31 -0.04 2.12 1.80 1setA1 VAL 416 HG13 0.00 -0.04 -0.11 -0.04 0.97 0.79 1setA1 VAL 416 HG23 0.04 0.04 -0.22 -0.04 0.95 0.77 1setA1 LEU 417 H -0.06 0.76 0.26 -0.55 8.37 8.78 1setA1 LEU 417 HA -0.07 0.05 0.73 -0.75 4.35 4.31 1setA1 LEU 417 HB2 -0.10 -0.07 0.09 -0.04 1.64 1.51 1setA1 LEU 417 HB3 -0.44 -0.06 -0.02 -0.04 1.64 1.07 1setA1 LEU 417 HG -0.39 0.17 -0.12 -0.04 1.64 1.26 1setA1 LEU 417 HD13 -0.77 -0.03 -0.13 -0.04 0.93 -0.04 1setA1 LEU 417 HD23 -0.54 -0.00 -0.19 -0.04 0.89 0.11 1setA1 GLU 418 H 0.17 0.11 0.16 -0.55 8.60 8.50 1setA1 GLU 418 HA 0.18 0.19 0.81 -0.75 4.29 4.72 1setA1 GLU 418 HB2 0.10 -0.06 0.10 -0.04 2.09 2.19 1setA1 GLU 418 HB3 0.09 0.13 0.03 -0.04 1.99 2.20 1setA1 GLU 418 HG2 0.07 0.04 -0.04 -0.04 2.34 2.36 1setA1 GLU 418 HG3 0.07 -0.02 -0.54 -0.04 2.34 1.80 1setA1 PRO 419 HA -0.23 0.17 0.55 -0.51 4.44 4.42 1setA1 PRO 419 HB2 -0.10 -0.06 -0.01 -0.04 2.28 2.06 1setA1 PRO 419 HB3 -0.25 0.07 0.12 -0.04 2.02 1.93 1setA1 PRO 419 HG2 -0.02 0.01 0.10 -0.04 2.03 2.08 1setA1 PRO 419 HG3 -0.07 0.08 0.06 -0.04 2.03 2.05 1setA1 PRO 419 HD2 0.05 0.06 0.24 -0.04 3.68 3.98 1setA1 PRO 419 HD3 -0.02 0.19 0.09 -0.04 3.65 3.87 1setA1 CYS 420 H -0.06 0.75 0.17 -0.55 8.50 8.81 1setA1 CYS 420 HA 0.09 0.08 0.79 -0.75 4.58 4.78 1setA1 CYS 420 HB2 0.24 0.01 0.14 -0.04 2.97 3.32 1setA1 CYS 420 HB3 0.10 0.06 0.29 -0.04 2.97 3.38 1setA1 GLY 421 H 0.02 0.31 -0.32 -0.55 8.43 7.90 1setA1 GLY 421 HA2 0.00 0.02 0.11 -0.51 4.01 3.63 1setA1 GLY 421 HA3 -0.01 0.23 0.60 -0.51 4.01 4.33