============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 2 0.840 35.301 97.082 43.614 -99.200 -91.000 PHE 9 1.000 35.548 109.911 40.546 -99.200 -91.000 TYR 30 0.840 43.576 104.113 53.526 -99.200 -91.000 HIS 45 0.900 32.538 101.901 52.329 -99.200 -91.000 TYR 54 0.840 46.731 92.999 59.156 -99.200 -91.000 TYR 97 0.840 48.627 82.496 51.966 -99.200 -91.000 HIS 103 0.900 39.564 80.015 41.821 -99.200 -91.000 PHE 106 1.000 38.803 66.319 43.681 -99.200 -91.000 PHE 130 1.000 28.273 66.059 38.278 -99.200 -91.000 TYR 141 0.840 22.490 69.177 39.028 -99.200 -91.000 TRP 142 1.040 20.195 63.019 44.245 -99.200 -91.000 TRP6 142 1.020 17.911 62.664 44.730 -99.200 -91.000 TYR 150 0.840 28.014 52.072 33.739 -99.200 -91.000 HIS 164 0.900 27.413 65.472 47.387 -99.200 -91.000 HIS 170 0.900 22.146 64.013 54.520 -99.200 -91.000 TYR 171 0.840 18.295 64.836 51.303 -99.200 -91.000 PHE 178 1.000 17.412 53.568 47.611 -99.200 -91.000 PHE 188 1.000 28.555 59.575 47.034 -99.200 -91.000 HIS 225 0.900 38.171 64.262 60.717 -99.200 -91.000 HIS 234 0.900 33.003 55.582 63.413 -99.200 -91.000 HIS 236 0.900 29.133 57.074 59.344 -99.200 -91.000 HIS 245 0.900 27.208 70.196 65.383 -99.200 -91.000 PHE 252 1.000 27.503 63.563 56.380 -99.200 -91.000 TYR 275 0.840 31.774 43.536 54.292 -99.200 -91.000 PHE 295 1.000 11.781 64.506 52.777 -99.200 -91.000 TYR 299 0.840 3.537 72.415 59.398 -99.200 -91.000 TRP 309 1.040 0.420 73.954 44.802 -99.200 -91.000 TRP6 309 1.020 2.658 73.297 44.398 -99.200 -91.000 HIS 310 0.900 3.756 69.072 47.277 -99.200 -91.000 TYR 315 0.840 5.208 67.845 43.481 -99.200 -91.000 HIS 327 0.900 0.832 58.050 64.950 -99.200 -91.000 HIS 340 0.900 -5.143 53.750 47.431 -99.200 -91.000 TYR 362 0.840 -0.130 55.057 70.158 -99.200 -91.000 TYR 385 0.840 12.897 63.534 47.896 -99.200 -91.000 TRP 390 1.040 16.346 53.514 41.664 -99.200 -91.000 TRP6 390 1.020 15.702 51.361 42.389 -99.200 -91.000 TYR 421 0.840 20.940 49.551 65.215 -99.200 -91.000 PHE 422 1.000 17.698 57.582 70.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d6fA1 SER 2 HA 0.06 -0.04 0.20 -0.75 4.49 3.96 2d6fA1 SER 2 HB2 0.01 0.02 0.12 -0.04 3.95 4.06 2d6fA1 SER 2 HB3 0.01 -0.04 0.08 -0.04 3.93 3.93 2d6fA1 TYR 3 H 0.33 0.03 0.10 -0.55 8.29 8.20 2d6fA1 TYR 3 HA 0.01 0.16 0.47 -0.75 4.56 4.45 2d6fA1 TYR 3 HB2 0.02 -0.02 0.02 -0.04 3.06 3.04 2d6fA1 TYR 3 HB3 0.02 -0.17 0.09 -0.04 2.98 2.89 2d6fA1 TYR 3 HD2 0.02 -0.02 0.05 -0.04 7.15 7.16 2d6fA1 TYR 3 HE2 0.01 -0.03 0.06 -0.04 6.85 6.85 2d6fA1 GLN 4 H 0.17 0.12 0.21 -0.55 8.47 8.42 2d6fA1 GLN 4 HA 0.07 0.22 0.78 -0.75 4.36 4.68 2d6fA1 GLN 4 HB2 0.05 -0.06 0.02 -0.04 2.15 2.11 2d6fA1 GLN 4 HB3 0.04 -0.10 0.13 -0.04 2.02 2.05 2d6fA1 GLN 4 HG2 0.03 0.15 -0.60 -0.04 2.40 1.95 2d6fA1 GLN 4 HG3 0.02 0.08 -0.04 -0.04 2.39 2.41 2d6fA1 GLN 4 HE21 0.03 -0.10 0.05 -0.04 6.97 6.90 2d6fA1 GLN 4 HE22 0.06 0.66 0.34 -0.04 7.69 8.70 2d6fA1 GLY 5 H 0.04 0.22 0.15 -0.55 8.43 8.30 2d6fA1 GLY 5 HA2 0.03 0.13 0.34 -0.51 4.01 4.01 2d6fA1 GLY 5 HA3 0.04 0.01 0.42 -0.51 4.01 3.96 2d6fA1 ARG 6 H 0.03 0.17 0.19 -0.55 8.46 8.29 2d6fA1 ARG 6 HA 0.02 0.08 0.38 -0.75 4.34 4.07 2d6fA1 ARG 6 HB2 0.03 -0.14 0.18 -0.04 1.90 1.93 2d6fA1 ARG 6 HB3 0.01 0.07 0.03 -0.04 1.80 1.86 2d6fA1 ARG 6 HG2 -0.02 0.08 0.09 -0.04 1.67 1.79 2d6fA1 ARG 6 HG3 0.01 -0.04 0.15 -0.04 1.67 1.75 2d6fA1 ARG 6 HD2 -0.02 0.01 0.04 -0.04 3.22 3.22 2d6fA1 ARG 6 HD3 -0.01 0.07 0.05 -0.04 3.22 3.28 2d6fA1 ALA 7 H 0.08 0.03 -0.12 -0.55 8.40 7.84 2d6fA1 ALA 7 HA 0.07 0.03 0.29 -0.75 4.34 3.97 2d6fA1 ALA 7 HB3 0.23 -0.01 0.15 -0.04 1.41 1.74 2d6fA1 ARG 8 H 0.09 0.38 -0.16 -0.55 8.46 8.23 2d6fA1 ARG 8 HA -0.05 0.04 0.30 -0.75 4.34 3.87 2d6fA1 ARG 8 HB2 0.09 -0.02 -0.23 -0.04 1.90 1.71 2d6fA1 ARG 8 HB3 0.06 0.04 -0.16 -0.04 1.80 1.69 2d6fA1 ARG 8 HG2 0.02 -0.00 -0.32 -0.04 1.67 1.32 2d6fA1 ARG 8 HG3 0.01 -0.00 -0.06 -0.04 1.67 1.58 2d6fA1 ARG 8 HD2 0.03 0.01 -0.07 -0.04 3.22 3.15 2d6fA1 ARG 8 HD3 0.06 0.09 -0.11 -0.04 3.22 3.21 2d6fA1 LYS 9 H 0.05 0.55 -0.30 -0.55 8.42 8.17 2d6fA1 LYS 9 HA 0.06 0.01 0.32 -0.75 4.32 3.96 2d6fA1 LYS 9 HB2 0.05 -0.02 -0.08 -0.04 1.87 1.78 2d6fA1 LYS 9 HB3 0.09 0.06 0.04 -0.04 1.79 1.94 2d6fA1 LYS 9 HG2 0.03 -0.01 -0.03 -0.04 1.46 1.40 2d6fA1 LYS 9 HG3 0.07 0.02 -0.01 -0.04 1.46 1.50 2d6fA1 LYS 9 HD2 0.03 -0.07 -0.12 -0.04 1.69 1.48 2d6fA1 LYS 9 HD3 0.03 0.02 -0.04 -0.04 1.68 1.65 2d6fA1 LYS 9 HE2 0.04 0.03 -0.01 -0.04 2.99 3.01 2d6fA1 LYS 9 HE3 0.04 -0.06 -0.12 -0.04 2.99 2.80 2d6fA1 PHE 10 H 0.17 0.56 -0.06 -0.55 8.34 8.46 2d6fA1 PHE 10 HA -0.03 0.11 0.78 -0.75 4.62 4.73 2d6fA1 PHE 10 HB2 -0.02 -0.01 0.06 -0.04 3.15 3.14 2d6fA1 PHE 10 HB3 -0.03 0.00 0.02 -0.04 3.06 3.01 2d6fA1 PHE 10 HD2 -0.02 -0.02 -0.06 -0.04 7.28 7.14 2d6fA1 PHE 10 HE2 -0.01 0.04 -0.01 -0.04 7.38 7.36 2d6fA1 PHE 10 HZ -0.01 0.02 0.01 -0.04 7.32 7.30 2d6fA1 LEU 11 H -0.01 0.35 -0.43 -0.55 8.37 7.74 2d6fA1 LEU 11 HA -0.13 0.08 0.65 -0.75 4.35 4.20 2d6fA1 LEU 11 HB2 -0.17 0.32 0.05 -0.04 1.64 1.80 2d6fA1 LEU 11 HB3 -0.21 0.01 -0.04 -0.04 1.64 1.36 2d6fA1 LEU 11 HG -0.21 -0.04 -0.07 -0.04 1.64 1.28 2d6fA1 LEU 11 HD13 -0.85 -0.03 -0.12 -0.04 0.93 -0.11 2d6fA1 LEU 11 HD23 -0.18 0.03 -0.04 -0.04 0.89 0.66 2d6fA1 GLU 12 H -0.04 0.39 -0.04 -0.55 8.60 8.36 2d6fA1 GLU 12 HA -0.06 0.09 0.65 -0.75 4.29 4.21 2d6fA1 GLU 12 HB2 -0.00 0.20 0.26 -0.04 2.09 2.50 2d6fA1 GLU 12 HB3 -0.02 -0.05 0.00 -0.04 1.99 1.88 2d6fA1 GLU 12 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 2d6fA1 GLU 12 HG3 -0.02 0.05 0.02 -0.04 2.34 2.35 2d6fA1 SER 13 H -0.04 0.54 0.15 -0.55 8.46 8.56 2d6fA1 SER 13 HA -0.06 0.03 0.32 -0.75 4.49 4.03 2d6fA1 SER 13 HB2 -0.35 -0.01 0.08 -0.04 3.95 3.63 2d6fA1 SER 13 HB3 -0.08 -0.01 0.18 -0.04 3.93 3.99 2d6fA1 ALA 14 H -0.14 0.07 -1.45 -0.55 8.40 6.33 2d6fA1 ALA 14 HA -0.15 0.15 0.68 -0.75 4.34 4.27 2d6fA1 ALA 14 HB3 -0.21 0.01 -0.14 -0.04 1.41 1.03 2d6fA1 SER 15 H -0.08 0.96 0.25 -0.55 8.46 9.03 2d6fA1 SER 15 HA -0.05 0.02 0.41 -0.75 4.49 4.12 2d6fA1 SER 15 HB2 -0.05 0.16 -0.09 -0.04 3.95 3.93 2d6fA1 SER 15 HB3 -0.03 -0.07 0.23 -0.04 3.93 4.02 2d6fA1 ILE 16 H -0.08 0.43 0.07 -0.55 8.25 8.12 2d6fA1 ILE 16 HA -0.04 0.15 1.05 -0.75 4.18 4.58 2d6fA1 ILE 16 HB -0.09 0.03 0.01 -0.04 1.89 1.80 2d6fA1 ILE 16 HG12 -0.05 -0.04 -0.16 -0.04 1.49 1.20 2d6fA1 ILE 16 HG13 -0.08 0.06 -0.60 -0.04 1.21 0.55 2d6fA1 ILE 16 HG23 -0.04 0.03 -0.06 -0.04 0.93 0.82 2d6fA1 ILE 16 HD13 -0.08 -0.01 -0.16 -0.04 0.88 0.58 2d6fA1 ASP 17 H -0.03 0.10 0.15 -0.55 8.40 8.07 2d6fA1 ASP 17 HA -0.03 0.20 0.83 -0.75 4.63 4.87 2d6fA1 ASP 17 HB2 -0.01 0.01 0.07 -0.04 2.71 2.75 2d6fA1 ASP 17 HB3 0.00 -0.08 0.19 -0.04 2.70 2.77 2d6fA1 VAL 18 H 0.02 0.11 0.14 -0.55 8.24 7.96 2d6fA1 VAL 18 HA 0.05 0.10 0.36 -0.75 4.13 3.88 2d6fA1 VAL 18 HB 0.04 -0.01 0.11 -0.04 2.12 2.22 2d6fA1 VAL 18 HG13 0.04 0.02 -0.08 -0.04 0.97 0.90 2d6fA1 VAL 18 HG23 0.13 0.01 -0.12 -0.04 0.95 0.93 2d6fA1 GLY 19 H 0.03 0.60 0.20 -0.55 8.43 8.72 2d6fA1 GLY 19 HA2 0.02 0.08 0.42 -0.51 4.01 4.01 2d6fA1 GLY 19 HA3 0.01 0.05 0.58 -0.51 4.01 4.14 2d6fA1 ASP 20 H 0.00 0.25 -0.58 -0.55 8.40 7.53 2d6fA1 ASP 20 HA 0.00 0.15 0.45 -0.75 4.63 4.49 2d6fA1 ASP 20 HB2 -0.01 0.01 0.05 -0.04 2.71 2.71 2d6fA1 ASP 20 HB3 -0.01 0.11 0.07 -0.04 2.70 2.84 2d6fA1 MET 21 H 0.00 0.40 0.24 -0.55 8.47 8.56 2d6fA1 MET 21 HA 0.02 0.11 0.46 -0.75 4.52 4.35 2d6fA1 MET 21 HB2 0.01 -0.06 0.03 -0.04 2.15 2.08 2d6fA1 MET 21 HB3 0.02 0.02 -0.06 -0.04 2.03 1.97 2d6fA1 MET 21 HG2 0.01 0.07 0.04 -0.04 2.63 2.70 2d6fA1 MET 21 HG3 0.01 -0.01 -0.03 -0.04 2.56 2.49 2d6fA1 MET 21 HE3 0.03 0.02 -0.23 -0.04 2.10 1.88 2d6fA1 VAL 22 H 0.02 0.58 0.34 -0.55 8.24 8.63 2d6fA1 VAL 22 HA 0.00 0.21 0.91 -0.75 4.13 4.50 2d6fA1 VAL 22 HB -0.01 -0.11 -0.08 -0.04 2.12 1.87 2d6fA1 VAL 22 HG13 -0.01 0.07 -0.34 -0.04 0.97 0.65 2d6fA1 VAL 22 HG23 0.01 0.00 -0.27 -0.04 0.95 0.65 2d6fA1 LEU 23 H 0.01 0.23 0.16 -0.55 8.37 8.21 2d6fA1 LEU 23 HA 0.05 0.22 1.01 -0.75 4.35 4.88 2d6fA1 LEU 23 HB2 0.02 -0.00 -0.10 -0.04 1.64 1.52 2d6fA1 LEU 23 HB3 0.01 0.03 0.13 -0.04 1.64 1.77 2d6fA1 LEU 23 HG 0.03 0.14 -0.08 -0.04 1.64 1.69 2d6fA1 LEU 23 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 2d6fA1 LEU 23 HD23 0.01 -0.02 -0.25 -0.04 0.89 0.60 2d6fA1 VAL 24 H 0.10 0.36 0.17 -0.55 8.24 8.31 2d6fA1 VAL 24 HA 0.05 0.32 0.90 -0.75 4.13 4.65 2d6fA1 VAL 24 HB 0.19 -0.14 0.00 -0.04 2.12 2.14 2d6fA1 VAL 24 HG13 0.08 -0.01 -0.15 -0.04 0.97 0.85 2d6fA1 VAL 24 HG23 0.04 -0.00 -0.17 -0.04 0.95 0.77 2d6fA1 GLU 25 H 0.05 0.44 0.28 -0.55 8.60 8.83 2d6fA1 GLU 25 HA 0.04 0.15 1.14 -0.75 4.29 4.86 2d6fA1 GLU 25 HB2 0.03 0.01 0.01 -0.04 2.09 2.10 2d6fA1 GLU 25 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 2d6fA1 GLU 25 HG2 0.02 0.01 -0.36 -0.04 2.34 1.97 2d6fA1 GLU 25 HG3 0.02 0.13 -0.17 -0.04 2.34 2.28 2d6fA1 LYS 26 H 0.02 0.86 0.42 -0.55 8.42 9.17 2d6fA1 LYS 26 HA 0.04 0.41 0.89 -0.75 4.32 4.91 2d6fA1 LYS 26 HB2 0.06 -0.18 0.02 -0.04 1.87 1.73 2d6fA1 LYS 26 HB3 0.04 -0.00 0.13 -0.04 1.79 1.92 2d6fA1 LYS 26 HG2 0.07 0.23 -0.23 -0.04 1.46 1.49 2d6fA1 LYS 26 HG3 0.13 -0.12 -0.36 -0.04 1.46 1.08 2d6fA1 LYS 26 HD2 0.04 -0.01 -0.19 -0.04 1.69 1.49 2d6fA1 LYS 26 HD3 0.06 0.15 -0.11 -0.04 1.68 1.75 2d6fA1 LYS 26 HE2 0.15 -0.07 -0.09 -0.04 2.99 2.94 2d6fA1 LYS 26 HE3 0.07 -0.07 -0.05 -0.04 2.99 2.90 2d6fA1 PRO 27 HA 0.01 0.10 0.44 -0.51 4.44 4.48 2d6fA1 PRO 27 HB2 0.01 -0.04 0.07 -0.04 2.28 2.28 2d6fA1 PRO 27 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 2d6fA1 PRO 27 HG2 0.01 0.01 0.12 -0.04 2.03 2.12 2d6fA1 PRO 27 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 2d6fA1 PRO 27 HD2 0.02 0.02 0.24 -0.04 3.68 3.92 2d6fA1 PRO 27 HD3 0.02 0.42 0.29 -0.04 3.65 4.35 2d6fA1 ASP 28 H 0.01 -0.05 -0.31 -0.55 8.40 7.51 2d6fA1 ASP 28 HA -0.01 0.26 0.93 -0.75 4.63 5.06 2d6fA1 ASP 28 HB2 -0.00 -0.00 0.11 -0.04 2.71 2.78 2d6fA1 ASP 28 HB3 0.00 0.03 -0.09 -0.04 2.70 2.61 2d6fA1 VAL 29 H -0.01 0.12 -0.04 -0.55 8.24 7.76 2d6fA1 VAL 29 HA -0.12 0.22 0.72 -0.75 4.13 4.19 2d6fA1 VAL 29 HB -0.03 -0.04 -0.11 -0.04 2.12 1.89 2d6fA1 VAL 29 HG13 -0.57 -0.03 0.01 -0.04 0.97 0.33 2d6fA1 VAL 29 HG23 0.00 0.02 -0.31 -0.04 0.95 0.62 2d6fA1 THR 30 H -0.38 0.17 0.04 -0.55 8.28 7.57 2d6fA1 THR 30 HA -0.03 0.22 0.78 -0.75 4.39 4.60 2d6fA1 THR 30 HB -0.04 0.08 0.02 -0.04 4.32 4.34 2d6fA1 THR 30 HG23 -0.09 -0.03 -0.03 -0.04 1.22 1.03 2d6fA1 TYR 31 H 0.23 0.25 0.17 -0.55 8.29 8.39 2d6fA1 TYR 31 HA 0.01 0.20 0.95 -0.75 4.56 4.97 2d6fA1 TYR 31 HB2 0.02 -0.02 -0.06 -0.04 3.06 2.96 2d6fA1 TYR 31 HB3 0.03 -0.05 0.01 -0.04 2.98 2.92 2d6fA1 TYR 31 HD2 0.03 0.02 -0.08 -0.04 7.15 7.08 2d6fA1 TYR 31 HE2 0.03 0.02 -0.12 -0.04 6.85 6.73 2d6fA1 GLU 32 H 0.15 0.13 0.09 -0.55 8.60 8.42 2d6fA1 GLU 32 HA 0.07 0.30 0.98 -0.75 4.29 4.88 2d6fA1 GLU 32 HB2 0.04 -0.09 0.11 -0.04 2.09 2.12 2d6fA1 GLU 32 HB3 0.04 0.02 0.06 -0.04 1.99 2.07 2d6fA1 GLU 32 HG2 0.03 0.10 0.10 -0.04 2.34 2.52 2d6fA1 GLU 32 HG3 0.03 0.02 -0.27 -0.04 2.34 2.08 2d6fA1 GLY 33 H 0.05 0.33 0.12 -0.55 8.43 8.39 2d6fA1 GLY 33 HA2 0.04 0.19 0.54 -0.51 4.01 4.28 2d6fA1 GLY 33 HA3 0.05 -0.06 -0.00 -0.51 4.01 3.50 2d6fA1 MET 34 H 0.04 0.45 0.19 -0.55 8.47 8.60 2d6fA1 MET 34 HA 0.02 0.22 0.55 -0.75 4.52 4.56 2d6fA1 MET 34 HB2 0.03 0.02 0.07 -0.04 2.15 2.22 2d6fA1 MET 34 HB3 0.03 -0.03 0.08 -0.04 2.03 2.07 2d6fA1 MET 34 HG2 0.02 0.14 -0.08 -0.04 2.63 2.68 2d6fA1 MET 34 HG3 0.02 0.15 -0.22 -0.04 2.56 2.47 2d6fA1 MET 34 HE3 0.02 -0.03 0.13 -0.04 2.10 2.17 2d6fA1 VAL 35 H 0.02 0.40 0.14 -0.55 8.24 8.25 2d6fA1 VAL 35 HA 0.05 0.20 0.65 -0.75 4.13 4.28 2d6fA1 VAL 35 HB 0.02 0.01 0.18 -0.04 2.12 2.28 2d6fA1 VAL 35 HG13 0.07 -0.03 -0.20 -0.04 0.97 0.77 2d6fA1 VAL 35 HG23 -0.01 0.01 -0.07 -0.04 0.95 0.84 2d6fA1 LEU 36 H 0.11 0.63 0.29 -0.55 8.37 8.86 2d6fA1 LEU 36 HA 0.05 0.08 0.93 -0.75 4.35 4.66 2d6fA1 LEU 36 HB2 0.02 -0.04 -0.07 -0.04 1.64 1.52 2d6fA1 LEU 36 HB3 0.01 0.01 0.06 -0.04 1.64 1.68 2d6fA1 LEU 36 HG 0.03 0.07 -0.46 -0.04 1.64 1.24 2d6fA1 LEU 36 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.71 2d6fA1 LEU 36 HD23 0.02 0.06 -0.08 -0.04 0.89 0.85 2d6fA1 ASP 37 H 0.03 0.10 0.13 -0.55 8.40 8.11 2d6fA1 ASP 37 HA 0.06 0.05 0.41 -0.75 4.63 4.40 2d6fA1 ASP 37 HB2 0.02 -0.03 0.13 -0.04 2.71 2.79 2d6fA1 ASP 37 HB3 -0.02 -0.03 -0.01 -0.04 2.70 2.59 2d6fA1 ARG 38 H -0.41 0.22 0.06 -0.55 8.46 7.77 2d6fA1 ARG 38 HA -0.22 0.09 0.83 -0.75 4.34 4.29 2d6fA1 ARG 38 HB2 -0.83 -0.04 0.00 -0.04 1.90 1.00 2d6fA1 ARG 38 HB3 -1.08 -0.03 0.04 -0.04 1.80 0.69 2d6fA1 ARG 38 HG2 -0.27 -0.03 -0.11 -0.04 1.67 1.22 2d6fA1 ARG 38 HG3 -0.22 0.27 -0.34 -0.04 1.67 1.34 2d6fA1 ARG 38 HD2 -0.14 -0.04 -0.01 -0.04 3.22 2.98 2d6fA1 ARG 38 HD3 -0.13 -0.09 -0.08 -0.04 3.22 2.88 2d6fA1 ALA 39 H -0.11 0.11 0.05 -0.55 8.40 7.90 2d6fA1 ALA 39 HA -0.07 0.02 0.32 -0.75 4.34 3.86 2d6fA1 ALA 39 HB3 -0.06 -0.01 0.09 -0.04 1.41 1.39 2d6fA1 ASP 40 H -0.04 0.05 0.19 -0.55 8.40 8.05 2d6fA1 ASP 40 HA -0.04 0.28 0.44 -0.75 4.63 4.55 2d6fA1 ASP 40 HB2 -0.02 -0.13 0.14 -0.04 2.71 2.66 2d6fA1 ASP 40 HB3 -0.02 0.01 -0.02 -0.04 2.70 2.63 2d6fA1 ASP 41 H -0.03 -0.03 -0.14 -0.55 8.40 7.65 2d6fA1 ASP 41 HA -0.02 0.02 0.33 -0.75 4.63 4.21 2d6fA1 ASP 41 HB2 -0.03 -0.04 0.08 -0.04 2.71 2.68 2d6fA1 ASP 41 HB3 -0.03 -0.04 -0.01 -0.04 2.70 2.58 2d6fA1 ALA 42 H -0.05 0.05 -0.45 -0.55 8.40 7.40 2d6fA1 ALA 42 HA -0.04 -0.07 0.35 -0.75 4.34 3.83 2d6fA1 ALA 42 HB3 -0.07 0.04 -0.00 -0.04 1.41 1.34 2d6fA1 ASP 43 H -0.02 0.02 0.18 -0.55 8.40 8.03 2d6fA1 ASP 43 HA 0.01 0.15 0.66 -0.75 4.63 4.70 2d6fA1 ASP 43 HB2 0.02 -0.08 0.11 -0.04 2.71 2.72 2d6fA1 ASP 43 HB3 0.00 0.01 0.13 -0.04 2.70 2.80 2d6fA1 ASP 44 H 0.05 0.04 0.10 -0.55 8.40 8.05 2d6fA1 ASP 44 HA 0.12 0.18 0.39 -0.75 4.63 4.56 2d6fA1 ASP 44 HB2 0.09 -0.39 0.26 -0.04 2.71 2.64 2d6fA1 ASP 44 HB3 0.07 0.11 0.02 -0.04 2.70 2.86 2d6fA1 ARG 45 H 0.08 -0.00 0.12 -0.55 8.46 8.10 2d6fA1 ARG 45 HA -0.02 -0.03 0.35 -0.75 4.34 3.89 2d6fA1 ARG 45 HB2 0.23 0.50 0.25 -0.04 1.90 2.85 2d6fA1 ARG 45 HB3 -0.16 -0.06 0.09 -0.04 1.80 1.62 2d6fA1 ARG 45 HG2 0.00 -0.06 0.01 -0.04 1.67 1.58 2d6fA1 ARG 45 HG3 0.06 -0.01 -0.24 -0.04 1.67 1.44 2d6fA1 ARG 45 HD2 -0.02 -0.05 0.02 -0.04 3.22 3.13 2d6fA1 ARG 45 HD3 0.02 0.02 -0.02 -0.04 3.22 3.20 2d6fA1 HIS 46 H 0.25 0.25 -0.72 -0.55 8.41 7.65 2d6fA1 HIS 46 HA 0.04 0.30 0.94 -0.75 4.63 5.15 2d6fA1 HIS 46 HB2 0.02 0.09 -0.15 -0.04 3.26 3.19 2d6fA1 HIS 46 HB3 0.01 -0.11 -0.22 -0.04 3.20 2.84 2d6fA1 HIS 46 HD2 0.00 -0.03 -0.35 -0.04 6.97 6.55 2d6fA1 HIS 46 HE1 0.01 0.00 -0.08 -0.04 7.75 7.65 2d6fA1 ILE 47 H 0.11 0.38 0.19 -0.55 8.25 8.38 2d6fA1 ILE 47 HA 0.41 0.17 0.91 -0.75 4.18 4.92 2d6fA1 ILE 47 HB 0.04 -0.00 0.05 -0.04 1.89 1.93 2d6fA1 ILE 47 HG12 0.01 0.05 -0.16 -0.04 1.49 1.35 2d6fA1 ILE 47 HG13 0.07 -0.13 -0.43 -0.04 1.21 0.69 2d6fA1 ILE 47 HG23 0.04 0.02 -0.21 -0.04 0.93 0.73 2d6fA1 ILE 47 HD13 -0.05 0.02 -0.13 -0.04 0.88 0.67 2d6fA1 VAL 48 H 0.22 0.21 0.09 -0.55 8.24 8.21 2d6fA1 VAL 48 HA 0.03 0.22 0.67 -0.75 4.13 4.29 2d6fA1 VAL 48 HB 0.05 0.11 0.09 -0.04 2.12 2.33 2d6fA1 VAL 48 HG13 0.00 0.00 -0.22 -0.04 0.97 0.72 2d6fA1 VAL 48 HG23 -0.03 -0.01 -0.08 -0.04 0.95 0.78 2d6fA1 LEU 49 H -0.01 0.63 0.42 -0.55 8.37 8.86 2d6fA1 LEU 49 HA 0.03 0.37 0.81 -0.75 4.35 4.81 2d6fA1 LEU 49 HB2 -0.07 -0.03 -0.02 -0.04 1.64 1.48 2d6fA1 LEU 49 HB3 0.01 -0.08 -0.20 -0.04 1.64 1.33 2d6fA1 LEU 49 HG -0.01 0.00 -0.44 -0.04 1.64 1.15 2d6fA1 LEU 49 HD13 -0.08 -0.03 -0.18 -0.04 0.93 0.61 2d6fA1 LEU 49 HD23 0.02 -0.00 -0.34 -0.04 0.89 0.53 2d6fA1 LYS 50 H 0.03 0.44 0.09 -0.55 8.42 8.44 2d6fA1 LYS 50 HA 0.05 0.13 0.79 -0.75 4.32 4.53 2d6fA1 LYS 50 HB2 0.03 0.01 -0.12 -0.04 1.87 1.75 2d6fA1 LYS 50 HB3 0.04 -0.09 0.18 -0.04 1.79 1.87 2d6fA1 LYS 50 HG2 0.05 0.04 -0.13 -0.04 1.46 1.38 2d6fA1 LYS 50 HG3 0.05 0.02 -0.34 -0.04 1.46 1.15 2d6fA1 LYS 50 HD2 0.01 -0.02 -0.19 -0.04 1.69 1.46 2d6fA1 LYS 50 HD3 0.03 0.02 -0.22 -0.04 1.68 1.47 2d6fA1 LYS 50 HE2 0.05 0.03 -0.16 -0.04 2.99 2.86 2d6fA1 LYS 50 HE3 0.04 0.25 -0.09 -0.04 2.99 3.15 2d6fA1 LEU 51 H 0.08 0.40 -0.00 -0.55 8.37 8.30 2d6fA1 LEU 51 HA 0.08 0.12 0.30 -0.75 4.35 4.10 2d6fA1 LEU 51 HB2 0.10 -0.12 0.05 -0.04 1.64 1.62 2d6fA1 LEU 51 HB3 0.09 -0.07 0.17 -0.04 1.64 1.79 2d6fA1 LEU 51 HG 0.10 0.22 0.05 -0.04 1.64 1.98 2d6fA1 LEU 51 HD13 0.13 -0.02 -0.03 -0.04 0.93 0.97 2d6fA1 LEU 51 HD23 0.18 -0.02 -0.08 -0.04 0.89 0.93 2d6fA1 GLU 52 H 0.05 0.17 0.25 -0.55 8.60 8.53 2d6fA1 GLU 52 HA 0.04 0.18 0.52 -0.75 4.29 4.28 2d6fA1 GLU 52 HB2 0.03 0.08 0.20 -0.04 2.09 2.36 2d6fA1 GLU 52 HB3 0.03 -0.06 0.16 -0.04 1.99 2.07 2d6fA1 GLU 52 HG2 0.02 0.00 -0.12 -0.04 2.34 2.21 2d6fA1 GLU 52 HG3 0.03 0.03 0.09 -0.04 2.34 2.45 2d6fA1 ASN 53 H 0.04 0.01 -0.13 -0.55 8.53 7.90 2d6fA1 ASN 53 HA 0.03 0.14 0.41 -0.75 4.76 4.58 2d6fA1 ASN 53 HB2 -0.08 0.05 0.10 -0.04 2.88 2.90 2d6fA1 ASN 53 HB3 -0.04 0.01 0.09 -0.04 2.79 2.82 2d6fA1 ASN 53 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 2d6fA1 ASN 53 HD22 -0.03 0.04 0.04 -0.04 7.74 7.74 2d6fA1 GLY 54 H 0.10 0.28 -0.74 -0.55 8.43 7.53 2d6fA1 GLY 54 HA2 0.11 0.11 0.18 -0.51 4.01 3.89 2d6fA1 GLY 54 HA3 0.17 0.18 0.77 -0.51 4.01 4.62 2d6fA1 TYR 55 H 0.32 -0.03 -0.28 -0.55 8.29 7.75 2d6fA1 TYR 55 HA 0.02 0.13 0.61 -0.75 4.56 4.56 2d6fA1 TYR 55 HB2 0.03 -0.11 0.03 -0.04 3.06 2.97 2d6fA1 TYR 55 HB3 0.03 0.10 -0.11 -0.04 2.98 2.96 2d6fA1 TYR 55 HD2 0.03 -0.04 -0.20 -0.04 7.15 6.90 2d6fA1 TYR 55 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 2d6fA1 ASN 56 H -0.01 0.14 0.21 -0.55 8.53 8.32 2d6fA1 ASN 56 HA 0.04 0.24 0.84 -0.75 4.76 5.12 2d6fA1 ASN 56 HB2 -0.03 -0.07 0.11 -0.04 2.88 2.86 2d6fA1 ASN 56 HB3 -0.01 0.03 0.02 -0.04 2.79 2.79 2d6fA1 ASN 56 HD21 -0.03 0.05 -0.04 -0.04 7.03 6.97 2d6fA1 ASN 56 HD22 -0.04 -0.05 -0.00 -0.04 7.74 7.61 2d6fA1 ILE 57 H 0.00 0.70 0.40 -0.55 8.25 8.81 2d6fA1 ILE 57 HA 0.01 0.12 0.70 -0.75 4.18 4.25 2d6fA1 ILE 57 HB 0.01 0.00 0.07 -0.04 1.89 1.93 2d6fA1 ILE 57 HG12 -0.15 -0.05 -0.13 -0.04 1.49 1.12 2d6fA1 ILE 57 HG13 -0.17 -0.07 -0.21 -0.04 1.21 0.72 2d6fA1 ILE 57 HG23 0.09 0.05 -0.39 -0.04 0.93 0.64 2d6fA1 ILE 57 HD13 -0.38 0.03 -0.33 -0.04 0.88 0.16 2d6fA1 GLY 58 H -0.02 0.18 0.14 -0.55 8.43 8.18 2d6fA1 GLY 58 HA2 0.01 0.24 0.80 -0.51 4.01 4.54 2d6fA1 GLY 58 HA3 0.01 0.01 0.21 -0.51 4.01 3.73 2d6fA1 VAL 59 H 0.03 0.36 0.17 -0.55 8.24 8.25 2d6fA1 VAL 59 HA -0.01 0.17 1.00 -0.75 4.13 4.54 2d6fA1 VAL 59 HB -0.45 0.02 -0.14 -0.04 2.12 1.50 2d6fA1 VAL 59 HG13 -0.12 0.00 0.01 -0.04 0.97 0.83 2d6fA1 VAL 59 HG23 0.02 -0.01 -0.32 -0.04 0.95 0.60 2d6fA1 GLU 60 H -0.00 0.17 0.09 -0.55 8.60 8.31 2d6fA1 GLU 60 HA -0.54 0.32 0.58 -0.75 4.29 3.89 2d6fA1 GLU 60 HB2 -0.31 0.04 0.09 -0.04 2.09 1.87 2d6fA1 GLU 60 HB3 -0.06 0.01 0.17 -0.04 1.99 2.07 2d6fA1 GLU 60 HG2 -0.05 0.05 -0.02 -0.04 2.34 2.28 2d6fA1 GLU 60 HG3 -0.08 -0.13 -0.34 -0.04 2.34 1.75 2d6fA1 ILE 61 H -0.12 0.53 0.33 -0.55 8.25 8.43 2d6fA1 ILE 61 HA 0.01 0.19 0.75 -0.75 4.18 4.38 2d6fA1 ILE 61 HB 0.08 0.01 0.06 -0.04 1.89 2.01 2d6fA1 ILE 61 HG12 -0.02 0.12 -0.10 -0.04 1.49 1.44 2d6fA1 ILE 61 HG13 0.00 -0.01 -0.28 -0.04 1.21 0.89 2d6fA1 ILE 61 HG23 0.02 0.05 -0.09 -0.04 0.93 0.88 2d6fA1 ILE 61 HD13 0.07 -0.02 -0.19 -0.04 0.88 0.69 2d6fA1 SER 62 H -0.08 0.11 -0.10 -0.55 8.46 7.85 2d6fA1 SER 62 HA -0.07 0.04 0.35 -0.75 4.49 4.06 2d6fA1 SER 62 HB2 -0.05 0.05 0.07 -0.04 3.95 3.98 2d6fA1 SER 62 HB3 -0.06 -0.04 0.12 -0.04 3.93 3.91 2d6fA1 ASP 63 H -0.01 0.01 -0.66 -0.55 8.40 7.20 2d6fA1 ASP 63 HA -0.01 0.22 0.80 -0.75 4.63 4.89 2d6fA1 ASP 63 HB2 0.01 0.03 0.23 -0.04 2.71 2.93 2d6fA1 ASP 63 HB3 -0.01 -0.01 -0.07 -0.04 2.70 2.57 2d6fA1 ALA 64 H 0.05 0.56 -0.06 -0.55 8.40 8.40 2d6fA1 ALA 64 HA 0.06 0.24 0.62 -0.75 4.34 4.51 2d6fA1 ALA 64 HB3 0.07 -0.05 0.12 -0.04 1.41 1.51 2d6fA1 ARG 65 H 0.07 0.00 0.04 -0.55 8.46 8.02 2d6fA1 ARG 65 HA 0.08 0.01 0.41 -0.75 4.34 4.09 2d6fA1 ARG 65 HB2 0.08 0.29 0.27 -0.04 1.90 2.50 2d6fA1 ARG 65 HB3 0.05 -0.04 0.06 -0.04 1.80 1.82 2d6fA1 ARG 65 HG2 0.01 0.12 -0.18 -0.04 1.67 1.57 2d6fA1 ARG 65 HG3 0.05 -0.02 0.07 -0.04 1.67 1.73 2d6fA1 ARG 65 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.19 2d6fA1 ARG 65 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.11 2d6fA1 ILE 66 H -0.07 0.16 0.15 -0.55 8.25 7.94 2d6fA1 ILE 66 HA -0.01 0.33 0.90 -0.75 4.18 4.66 2d6fA1 ILE 66 HB -0.09 0.06 -0.05 -0.04 1.89 1.76 2d6fA1 ILE 66 HG12 -0.01 -0.08 -0.15 -0.04 1.49 1.21 2d6fA1 ILE 66 HG13 -0.06 -0.01 0.04 -0.04 1.21 1.14 2d6fA1 ILE 66 HG23 -0.03 -0.05 -0.11 -0.04 0.93 0.70 2d6fA1 ILE 66 HD13 -0.07 0.02 -0.06 -0.04 0.88 0.73 2d6fA1 GLU 67 H -0.02 0.05 0.11 -0.55 8.60 8.20 2d6fA1 GLU 67 HA -0.04 0.09 0.68 -0.75 4.29 4.28 2d6fA1 GLU 67 HB2 -0.01 0.02 0.10 -0.04 2.09 2.16 2d6fA1 GLU 67 HB3 -0.01 0.07 0.01 -0.04 1.99 2.02 2d6fA1 GLU 67 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.30 2d6fA1 GLU 67 HG3 -0.02 0.27 -0.37 -0.04 2.34 2.18 2d6fA1 LEU 68 H -0.03 0.17 0.11 -0.55 8.37 8.07 2d6fA1 LEU 68 HA -0.02 0.06 0.46 -0.75 4.35 4.09 2d6fA1 LEU 68 HB2 -0.03 0.07 0.09 -0.04 1.64 1.74 2d6fA1 LEU 68 HB3 -0.02 0.02 0.09 -0.04 1.64 1.69 2d6fA1 LEU 68 HG -0.01 -0.02 -0.27 -0.04 1.64 1.30 2d6fA1 LEU 68 HD13 -0.01 0.01 -0.13 -0.04 0.93 0.76 2d6fA1 LEU 68 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.80 2d6fA1 LEU 69 H -0.01 0.57 0.41 -0.55 8.37 8.80 2d6fA1 LEU 69 HA -0.00 0.16 0.84 -0.75 4.35 4.59 2d6fA1 LEU 69 HB2 0.01 0.03 -0.20 -0.04 1.64 1.43 2d6fA1 LEU 69 HB3 0.00 -0.06 0.05 -0.04 1.64 1.59 2d6fA1 LEU 69 HG 0.00 0.12 -0.27 -0.04 1.64 1.45 2d6fA1 LEU 69 HD13 0.01 -0.01 -0.33 -0.04 0.93 0.57 2d6fA1 LEU 69 HD23 0.00 0.02 -0.09 -0.04 0.89 0.78 2d6fA1 GLU 70 H -0.00 0.06 0.13 -0.55 8.60 8.24 2d6fA1 GLU 70 HA -0.00 -0.00 0.41 -0.75 4.29 3.94 2d6fA1 GLU 70 HB2 0.00 0.25 0.32 -0.04 2.09 2.63 2d6fA1 GLU 70 HB3 0.00 -0.13 -0.08 -0.04 1.99 1.75 2d6fA1 GLU 70 HG2 0.00 0.34 -0.18 -0.04 2.34 2.47 2d6fA1 GLU 70 HG3 0.00 -0.06 0.09 -0.04 2.34 2.34 2d6fA1 LYS 71 H -0.00 0.11 0.16 -0.55 8.42 8.14 2d6fA1 LYS 71 HA -0.01 0.01 0.59 -0.75 4.32 4.15 2d6fA1 LYS 71 HB2 -0.00 -0.00 0.16 -0.04 1.87 1.99 2d6fA1 LYS 71 HB3 -0.00 0.05 0.07 -0.04 1.79 1.87 2d6fA1 LYS 71 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 2d6fA1 LYS 71 HG3 -0.01 0.02 0.06 -0.04 1.46 1.49 2d6fA1 LYS 71 HD2 -0.01 -0.02 0.09 -0.04 1.69 1.71 2d6fA1 LYS 71 HD3 -0.01 -0.05 0.13 -0.04 1.68 1.71 2d6fA1 LYS 71 HE2 -0.02 0.03 0.09 -0.04 2.99 3.05 2d6fA1 LYS 71 HE3 -0.01 -0.01 0.06 -0.04 2.99 2.98 2d6fA1 GLY 72 H -0.00 0.01 0.09 -0.55 8.43 7.98 2d6fA1 GLY 72 HA2 0.00 0.21 0.14 -0.51 4.01 3.85 2d6fA1 GLY 72 HA3 0.00 0.02 0.28 -0.51 4.01 3.79 2d6fA1 SER 73 H 0.00 0.31 0.05 -0.55 8.46 8.27 2d6fA1 SER 73 HA 0.00 0.14 0.33 -0.75 4.49 4.21 2d6fA1 SER 73 HB2 0.00 -0.02 -0.03 -0.04 3.95 3.87 2d6fA1 SER 73 HB3 0.00 -0.02 0.06 -0.04 3.93 3.93 2d6fA1 ALA 84 HA -0.01 -0.11 0.15 -0.75 4.34 3.61 2d6fA1 ALA 84 HB3 -0.01 -0.04 0.06 -0.04 1.41 1.37 2d6fA1 ALA 85 H -0.01 -0.01 0.07 -0.55 8.40 7.91 2d6fA1 ALA 85 HA -0.00 0.06 0.40 -0.75 4.34 4.04 2d6fA1 ALA 85 HB3 -0.01 -0.03 0.15 -0.04 1.41 1.48 2d6fA1 GLU 86 H -0.00 0.01 0.10 -0.55 8.60 8.15 2d6fA1 GLU 86 HA -0.01 0.14 0.36 -0.75 4.29 4.03 2d6fA1 GLU 86 HB2 -0.00 0.29 -0.22 -0.04 2.09 2.12 2d6fA1 GLU 86 HB3 -0.00 -0.10 -0.05 -0.04 1.99 1.80 2d6fA1 GLU 86 HG2 -0.00 -0.05 0.13 -0.04 2.34 2.38 2d6fA1 GLU 86 HG3 -0.00 0.05 0.04 -0.04 2.34 2.39 2d6fA1 ASP 87 H -0.00 0.03 0.10 -0.55 8.40 7.97 2d6fA1 ASP 87 HA -0.00 0.01 0.44 -0.75 4.63 4.33 2d6fA1 ASP 87 HB2 -0.00 -0.00 0.17 -0.04 2.71 2.83 2d6fA1 ASP 87 HB3 -0.00 0.16 0.04 -0.04 2.70 2.86 2d6fA1 PRO 88 HA -0.00 0.16 0.47 -0.51 4.44 4.56 2d6fA1 PRO 88 HB2 -0.00 -0.02 0.08 -0.04 2.28 2.29 2d6fA1 PRO 88 HB3 -0.00 -0.01 0.19 -0.04 2.02 2.16 2d6fA1 PRO 88 HG2 -0.00 -0.04 0.10 -0.04 2.03 2.05 2d6fA1 PRO 88 HG3 -0.00 0.13 0.13 -0.04 2.03 2.25 2d6fA1 PRO 88 HD2 -0.00 -0.00 0.19 -0.04 3.68 3.82 2d6fA1 PRO 88 HD3 -0.00 0.24 0.30 -0.04 3.65 4.15 2d6fA1 GLU 89 H -0.00 0.12 0.12 -0.55 8.60 8.30 2d6fA1 GLU 89 HA -0.00 -0.04 0.31 -0.75 4.29 3.81 2d6fA1 GLU 89 HB2 -0.00 -0.13 -0.34 -0.04 2.09 1.58 2d6fA1 GLU 89 HB3 -0.00 0.28 0.24 -0.04 1.99 2.47 2d6fA1 GLU 89 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.30 2d6fA1 GLU 89 HG3 -0.00 0.03 0.17 -0.04 2.34 2.49 2d6fA1 LEU 90 H -0.00 0.03 -0.45 -0.55 8.37 7.40 2d6fA1 LEU 90 HA -0.00 0.19 0.71 -0.75 4.35 4.50 2d6fA1 LEU 90 HB2 -0.00 0.16 -0.25 -0.04 1.64 1.50 2d6fA1 LEU 90 HB3 -0.00 -0.06 -0.17 -0.04 1.64 1.37 2d6fA1 LEU 90 HG -0.01 0.14 -0.36 -0.04 1.64 1.38 2d6fA1 LEU 90 HD13 -0.00 0.02 -0.06 -0.04 0.93 0.84 2d6fA1 LEU 90 HD23 -0.01 -0.05 -0.23 -0.04 0.89 0.56 2d6fA1 PRO 91 HA -0.00 -0.03 0.41 -0.51 4.44 4.31 2d6fA1 PRO 91 HB2 -0.00 0.05 -0.03 -0.04 2.28 2.26 2d6fA1 PRO 91 HB3 -0.00 0.07 0.06 -0.04 2.02 2.10 2d6fA1 PRO 91 HG2 -0.00 0.10 0.08 -0.04 2.03 2.16 2d6fA1 PRO 91 HG3 0.00 -0.02 0.07 -0.04 2.03 2.03 2d6fA1 PRO 91 HD2 -0.00 0.35 0.23 -0.04 3.68 4.21 2d6fA1 PRO 91 HD3 -0.00 0.13 0.13 -0.04 3.65 3.87 2d6fA1 ASP 92 H -0.00 0.11 0.22 -0.55 8.40 8.19 2d6fA1 ASP 92 HA -0.00 0.18 0.97 -0.75 4.63 5.02 2d6fA1 ASP 92 HB2 -0.00 -0.10 0.21 -0.04 2.71 2.78 2d6fA1 ASP 92 HB3 -0.00 0.09 0.07 -0.04 2.70 2.81 2d6fA1 VAL 93 H -0.01 0.51 0.06 -0.55 8.24 8.26 2d6fA1 VAL 93 HA -0.00 0.26 0.96 -0.75 4.13 4.59 2d6fA1 VAL 93 HB -0.01 -0.09 -0.21 -0.04 2.12 1.77 2d6fA1 VAL 93 HG13 -0.01 -0.02 -0.45 -0.04 0.97 0.45 2d6fA1 VAL 93 HG23 -0.01 0.04 -0.51 -0.04 0.95 0.44 2d6fA1 SER 94 H -0.00 0.65 0.29 -0.55 8.46 8.86 2d6fA1 SER 94 HA 0.01 0.24 0.91 -0.75 4.49 4.90 2d6fA1 SER 94 HB2 -0.00 0.09 0.03 -0.04 3.95 4.03 2d6fA1 SER 94 HB3 -0.00 -0.05 0.17 -0.04 3.93 4.00 2d6fA1 ILE 95 H 0.04 0.69 0.36 -0.55 8.25 8.79 2d6fA1 ILE 95 HA 0.05 0.21 1.06 -0.75 4.18 4.74 2d6fA1 ILE 95 HB 0.08 -0.08 0.10 -0.04 1.89 1.95 2d6fA1 ILE 95 HG12 0.03 0.02 -0.17 -0.04 1.49 1.33 2d6fA1 ILE 95 HG13 0.01 0.05 -0.24 -0.04 1.21 0.98 2d6fA1 ILE 95 HG23 0.31 -0.01 -0.22 -0.04 0.93 0.97 2d6fA1 ILE 95 HD13 -0.05 -0.01 -0.14 -0.04 0.88 0.64 2d6fA1 ILE 96 H -0.01 0.73 0.28 -0.55 8.25 8.70 2d6fA1 ILE 96 HA -0.03 0.17 0.77 -0.75 4.18 4.34 2d6fA1 ILE 96 HB -0.07 0.10 -0.07 -0.04 1.89 1.81 2d6fA1 ILE 96 HG12 -0.03 0.06 -0.15 -0.04 1.49 1.33 2d6fA1 ILE 96 HG13 -0.07 -0.17 -0.05 -0.04 1.21 0.88 2d6fA1 ILE 96 HG23 -0.17 -0.05 -0.30 -0.04 0.93 0.38 2d6fA1 ILE 96 HD13 0.01 0.05 -0.19 -0.04 0.88 0.70 2d6fA1 SER 97 H -0.32 0.19 0.15 -0.55 8.46 7.93 2d6fA1 SER 97 HA -0.50 0.12 1.22 -0.75 4.49 4.58 2d6fA1 SER 97 HB2 -2.48 0.04 0.03 -0.04 3.95 1.50 2d6fA1 SER 97 HB3 -0.84 0.02 0.21 -0.04 3.93 3.28 2d6fA1 THR 98 H -0.34 0.33 0.12 -0.55 8.28 7.84 2d6fA1 THR 98 HA -0.95 0.13 0.54 -0.75 4.39 3.35 2d6fA1 THR 98 HB -0.24 -0.02 -0.04 -0.04 4.32 3.98 2d6fA1 THR 98 HG23 -0.27 -0.01 -0.12 -0.04 1.22 0.78 2d6fA1 GLY 99 H -0.32 0.16 0.05 -0.55 8.43 7.78 2d6fA1 GLY 99 HA2 -0.18 0.07 0.27 -0.51 4.01 3.66 2d6fA1 GLY 99 HA3 -0.19 0.12 0.55 -0.51 4.01 3.98 2d6fA1 GLY 100 H -0.20 0.21 0.27 -0.55 8.43 8.17 2d6fA1 GLY 100 HA2 -0.02 -0.02 0.42 -0.51 4.01 3.87 2d6fA1 GLY 100 HA3 -0.01 0.13 -0.25 -0.51 4.01 3.36 2d6fA1 THR 101 H 0.02 0.12 0.11 -0.55 8.28 7.99 2d6fA1 THR 101 HA 0.14 0.24 0.85 -0.75 4.39 4.86 2d6fA1 THR 101 HB 0.04 -0.13 0.17 -0.04 4.32 4.37 2d6fA1 THR 101 HG23 0.09 0.02 -0.01 -0.04 1.22 1.28 2d6fA1 VAL 102 H 0.41 0.29 -0.03 -0.55 8.24 8.36 2d6fA1 VAL 102 HA 0.09 0.12 0.96 -0.75 4.13 4.55 2d6fA1 VAL 102 HB 0.09 0.07 0.09 -0.04 2.12 2.33 2d6fA1 VAL 102 HG13 0.13 -0.03 -0.33 -0.04 0.97 0.71 2d6fA1 VAL 102 HG23 0.23 0.03 -0.03 -0.04 0.95 1.13 2d6fA1 ALA 103 H 0.07 0.12 -0.32 -0.55 8.40 7.72 2d6fA1 ALA 103 HA 0.01 0.07 0.27 -0.75 4.34 3.93 2d6fA1 ALA 103 HB3 -0.08 0.11 0.04 -0.04 1.41 1.44 2d6fA1 SER 104 H 0.01 0.35 0.07 -0.55 8.46 8.34 2d6fA1 SER 104 HA 0.02 0.12 0.23 -0.75 4.49 4.11 2d6fA1 SER 104 HB2 0.03 0.17 -0.02 -0.04 3.95 4.09 2d6fA1 SER 104 HB3 0.03 0.04 -0.25 -0.04 3.93 3.71 2d6fA1 ILE 105 H 0.04 0.52 0.20 -0.55 8.25 8.46 2d6fA1 ILE 105 HA 0.05 0.16 0.78 -0.75 4.18 4.42 2d6fA1 ILE 105 HB 0.05 0.02 0.04 -0.04 1.89 1.96 2d6fA1 ILE 105 HG12 0.03 0.13 -0.09 -0.04 1.49 1.51 2d6fA1 ILE 105 HG13 0.02 -0.13 -0.49 -0.04 1.21 0.57 2d6fA1 ILE 105 HG23 0.05 0.02 -0.01 -0.04 0.93 0.95 2d6fA1 ILE 105 HD13 0.02 -0.00 -0.04 -0.04 0.88 0.81 2d6fA1 ILE 106 H 0.11 0.23 0.17 -0.55 8.25 8.21 2d6fA1 ILE 106 HA 0.02 0.13 1.03 -0.75 4.18 4.60 2d6fA1 ILE 106 HB 0.19 0.02 0.04 -0.04 1.89 2.10 2d6fA1 ILE 106 HG12 -0.03 -0.06 -0.14 -0.04 1.49 1.21 2d6fA1 ILE 106 HG13 0.05 -0.02 -0.18 -0.04 1.21 1.02 2d6fA1 ILE 106 HG23 -0.41 -0.01 -0.36 -0.04 0.93 0.11 2d6fA1 ILE 106 HD13 -0.02 0.03 -0.07 -0.04 0.88 0.79 2d6fA1 ASP 107 H -0.01 0.47 0.19 -0.55 8.40 8.51 2d6fA1 ASP 107 HA 0.10 0.20 0.86 -0.75 4.63 5.04 2d6fA1 ASP 107 HB2 0.02 0.09 0.09 -0.04 2.71 2.86 2d6fA1 ASP 107 HB3 -0.00 0.00 0.30 -0.04 2.70 2.96 2d6fA1 TYR 108 H 0.35 0.34 0.02 -0.55 8.29 8.44 2d6fA1 TYR 108 HA 0.01 0.04 0.46 -0.75 4.56 4.31 2d6fA1 TYR 108 HB2 0.01 0.04 0.10 -0.04 3.06 3.17 2d6fA1 TYR 108 HB3 0.01 0.07 0.19 -0.04 2.98 3.21 2d6fA1 TYR 108 HD2 0.01 0.06 -0.03 -0.04 7.15 7.14 2d6fA1 TYR 108 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 2d6fA1 ARG 109 H 0.06 0.04 -0.91 -0.55 8.46 7.10 2d6fA1 ARG 109 HA 0.06 0.24 0.74 -0.75 4.34 4.63 2d6fA1 ARG 109 HB2 0.03 -0.04 -0.02 -0.04 1.90 1.83 2d6fA1 ARG 109 HB3 0.03 0.06 0.09 -0.04 1.80 1.93 2d6fA1 ARG 109 HG2 0.06 -0.10 -0.16 -0.04 1.67 1.43 2d6fA1 ARG 109 HG3 0.03 0.01 -0.02 -0.04 1.67 1.66 2d6fA1 ARG 109 HD2 0.05 0.08 -0.03 -0.04 3.22 3.29 2d6fA1 ARG 109 HD3 0.03 -0.00 -0.02 -0.04 3.22 3.19 2d6fA1 THR 110 H -0.00 0.14 0.13 -0.55 8.28 8.00 2d6fA1 THR 110 HA 0.00 0.26 0.89 -0.75 4.39 4.79 2d6fA1 THR 110 HB -0.02 -0.05 0.15 -0.04 4.32 4.36 2d6fA1 THR 110 HG23 -0.01 0.01 0.06 -0.04 1.22 1.23 2d6fA1 GLY 111 H -0.07 0.25 0.26 -0.55 8.43 8.32 2d6fA1 GLY 111 HA2 -0.16 0.01 0.29 -0.51 4.01 3.64 2d6fA1 GLY 111 HA3 -0.07 0.18 0.63 -0.51 4.01 4.24 2d6fA1 ALA 112 H -0.05 0.01 -0.28 -0.55 8.40 7.53 2d6fA1 ALA 112 HA -0.03 0.13 0.75 -0.75 4.34 4.43 2d6fA1 ALA 112 HB3 0.01 0.03 -0.00 -0.04 1.41 1.40 2d6fA1 VAL 113 H -0.01 0.16 0.19 -0.55 8.24 8.03 2d6fA1 VAL 113 HA 0.00 0.08 0.81 -0.75 4.13 4.27 2d6fA1 VAL 113 HB -0.02 -0.04 0.07 -0.04 2.12 2.10 2d6fA1 VAL 113 HG13 0.00 -0.01 -0.20 -0.04 0.97 0.73 2d6fA1 VAL 113 HG23 -0.06 0.01 -0.07 -0.04 0.95 0.79 2d6fA1 HIS 114 H 0.10 0.52 0.32 -0.55 8.41 8.81 2d6fA1 HIS 114 HA -0.00 0.17 0.97 -0.75 4.63 5.01 2d6fA1 HIS 114 HB2 -0.00 -0.07 -0.06 -0.04 3.26 3.10 2d6fA1 HIS 114 HB3 0.01 0.08 0.04 -0.04 3.20 3.28 2d6fA1 HIS 114 HD2 0.01 0.00 -0.05 -0.04 6.97 6.89 2d6fA1 HIS 114 HE1 -0.00 -0.03 0.00 -0.04 7.75 7.68 2d6fA1 PRO 115 HA 0.01 0.03 0.33 -0.51 4.44 4.31 2d6fA1 PRO 115 HB2 -0.03 0.04 -0.03 -0.04 2.28 2.22 2d6fA1 PRO 115 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.06 2d6fA1 PRO 115 HG2 -0.18 0.06 0.05 -0.04 2.03 1.92 2d6fA1 PRO 115 HG3 -0.10 -0.01 0.07 -0.04 2.03 1.95 2d6fA1 PRO 115 HD2 -0.67 0.13 0.16 -0.04 3.68 3.26 2d6fA1 PRO 115 HD3 -0.35 0.18 0.21 -0.04 3.65 3.65 2d6fA1 ALA 116 H 0.10 0.13 -0.02 -0.55 8.40 8.07 2d6fA1 ALA 116 HA 0.07 0.01 0.37 -0.75 4.34 4.03 2d6fA1 ALA 116 HB3 0.03 0.09 0.03 -0.04 1.41 1.52 2d6fA1 PHE 117 H 0.14 0.19 -0.01 -0.55 8.34 8.11 2d6fA1 PHE 117 HA -0.01 0.21 0.92 -0.75 4.62 4.98 2d6fA1 PHE 117 HB2 -0.03 -0.12 -0.09 -0.04 3.15 2.87 2d6fA1 PHE 117 HB3 -0.03 0.09 0.19 -0.04 3.06 3.27 2d6fA1 PHE 117 HD2 -0.03 0.08 -0.05 -0.04 7.28 7.24 2d6fA1 PHE 117 HE2 -0.03 -0.04 -0.18 -0.04 7.38 7.08 2d6fA1 PHE 117 HZ -0.03 0.00 -0.18 -0.04 7.32 7.07 2d6fA1 THR 118 H -0.10 0.08 -0.02 -0.55 8.28 7.70 2d6fA1 THR 118 HA 0.02 0.47 1.03 -0.75 4.39 5.16 2d6fA1 THR 118 HB -0.02 -0.25 0.15 -0.04 4.32 4.16 2d6fA1 THR 118 HG23 -0.00 -0.13 0.01 -0.04 1.22 1.06 2d6fA1 ALA 119 H -0.01 0.28 0.20 -0.55 8.40 8.33 2d6fA1 ALA 119 HA -0.06 0.06 0.25 -0.75 4.34 3.84 2d6fA1 ALA 119 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.41 2d6fA1 ASP 120 H -0.03 -0.12 -0.68 -0.55 8.40 7.01 2d6fA1 ASP 120 HA -0.03 0.30 0.97 -0.75 4.63 5.11 2d6fA1 ASP 120 HB2 -0.02 0.06 -0.00 -0.04 2.71 2.71 2d6fA1 ASP 120 HB3 -0.02 -0.04 -0.03 -0.04 2.70 2.57 2d6fA1 ASP 121 H -0.04 -0.03 0.01 -0.55 8.40 7.79 2d6fA1 ASP 121 HA -0.03 0.09 0.37 -0.75 4.63 4.30 2d6fA1 ASP 121 HB2 -0.08 -0.29 0.09 -0.04 2.71 2.39 2d6fA1 ASP 121 HB3 -0.05 0.12 -0.15 -0.04 2.70 2.57 2d6fA1 LEU 122 H -0.16 0.48 -0.16 -0.55 8.37 7.98 2d6fA1 LEU 122 HA -0.15 0.03 0.26 -0.75 4.35 3.74 2d6fA1 LEU 122 HB2 -0.17 0.07 -0.11 -0.04 1.64 1.39 2d6fA1 LEU 122 HB3 -0.17 0.03 -0.12 -0.04 1.64 1.33 2d6fA1 LEU 122 HG -0.51 -0.10 -0.10 -0.04 1.64 0.89 2d6fA1 LEU 122 HD13 -0.49 0.01 -0.20 -0.04 0.93 0.21 2d6fA1 LEU 122 HD23 -0.59 -0.01 -0.11 -0.04 0.89 0.13 2d6fA1 LEU 123 H -0.07 0.14 -0.61 -0.55 8.37 7.27 2d6fA1 LEU 123 HA -0.04 0.05 0.18 -0.75 4.35 3.78 2d6fA1 LEU 123 HB2 -0.04 0.03 0.27 -0.04 1.64 1.86 2d6fA1 LEU 123 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.52 2d6fA1 LEU 123 HG -0.02 -0.06 0.05 -0.04 1.64 1.57 2d6fA1 LEU 123 HD13 -0.04 0.00 -0.02 -0.04 0.93 0.83 2d6fA1 LEU 123 HD23 -0.03 0.15 0.11 -0.04 0.89 1.09 2d6fA1 ARG 124 H -0.04 0.63 -0.10 -0.55 8.46 8.40 2d6fA1 ARG 124 HA -0.02 -0.01 0.41 -0.75 4.34 3.98 2d6fA1 ARG 124 HB2 -0.02 0.11 0.20 -0.04 1.90 2.14 2d6fA1 ARG 124 HB3 -0.01 -0.05 -0.02 -0.04 1.80 1.68 2d6fA1 ARG 124 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.63 2d6fA1 ARG 124 HG3 -0.02 -0.05 -0.07 -0.04 1.67 1.50 2d6fA1 ARG 124 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.12 2d6fA1 ARG 124 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 2d6fA1 ALA 125 H -0.04 0.48 -0.21 -0.55 8.40 8.09 2d6fA1 ALA 125 HA -0.01 0.09 0.71 -0.75 4.34 4.37 2d6fA1 ALA 125 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.42 2d6fA1 ASN 126 H -0.03 0.33 -0.32 -0.55 8.53 7.96 2d6fA1 ASN 126 HA -0.02 0.09 0.80 -0.75 4.76 4.88 2d6fA1 ASN 126 HB2 -0.05 0.17 0.01 -0.04 2.88 2.98 2d6fA1 ASN 126 HB3 -0.03 -0.16 0.14 -0.04 2.79 2.70 2d6fA1 ASN 126 HD21 -0.02 -0.07 -0.10 -0.04 7.03 6.81 2d6fA1 ASN 126 HD22 -0.05 0.02 -0.13 -0.04 7.74 7.53 2d6fA1 PRO 127 HA -0.02 0.07 0.46 -0.51 4.44 4.44 2d6fA1 PRO 127 HB2 -0.01 -0.04 0.04 -0.04 2.28 2.22 2d6fA1 PRO 127 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.06 2d6fA1 PRO 127 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.02 2d6fA1 PRO 127 HG3 -0.01 0.19 0.13 -0.04 2.03 2.29 2d6fA1 PRO 127 HD2 -0.01 0.01 -0.00 -0.04 3.68 3.64 2d6fA1 PRO 127 HD3 -0.02 0.16 -0.49 -0.04 3.65 3.27 2d6fA1 GLU 128 H -0.01 0.12 -0.33 -0.55 8.60 7.83 2d6fA1 GLU 128 HA -0.01 0.03 0.25 -0.75 4.29 3.81 2d6fA1 GLU 128 HB2 -0.01 0.00 -0.02 -0.04 2.09 2.02 2d6fA1 GLU 128 HB3 -0.01 0.05 0.00 -0.04 1.99 1.98 2d6fA1 GLU 128 HG2 -0.01 0.01 -0.00 -0.04 2.34 2.29 2d6fA1 GLU 128 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 2d6fA1 LEU 129 H -0.02 0.59 -0.42 -0.55 8.37 7.97 2d6fA1 LEU 129 HA -0.02 0.01 0.38 -0.75 4.35 3.96 2d6fA1 LEU 129 HB2 -0.03 0.13 0.08 -0.04 1.64 1.78 2d6fA1 LEU 129 HB3 -0.03 -0.02 -0.03 -0.04 1.64 1.53 2d6fA1 LEU 129 HG -0.03 0.04 0.02 -0.04 1.64 1.63 2d6fA1 LEU 129 HD13 -0.05 -0.02 -0.14 -0.04 0.93 0.68 2d6fA1 LEU 129 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.74 2d6fA1 LEU 130 H -0.02 0.56 -0.05 -0.55 8.37 8.31 2d6fA1 LEU 130 HA -0.01 0.04 0.32 -0.75 4.35 3.94 2d6fA1 LEU 130 HB2 -0.01 0.03 0.04 -0.04 1.64 1.65 2d6fA1 LEU 130 HB3 -0.01 -0.07 0.08 -0.04 1.64 1.60 2d6fA1 LEU 130 HG -0.02 0.09 0.22 -0.04 1.64 1.89 2d6fA1 LEU 130 HD13 -0.01 -0.03 0.05 -0.04 0.93 0.90 2d6fA1 LEU 130 HD23 -0.02 -0.03 0.06 -0.04 0.89 0.86 2d6fA1 ASP 131 H -0.01 0.38 -0.60 -0.55 8.40 7.62 2d6fA1 ASP 131 HA -0.01 0.19 0.90 -0.75 4.63 4.95 2d6fA1 ASP 131 HB2 -0.01 0.07 0.04 -0.04 2.71 2.77 2d6fA1 ASP 131 HB3 -0.01 -0.03 0.13 -0.04 2.70 2.75 2d6fA1 ILE 132 H -0.01 0.79 0.12 -0.55 8.25 8.59 2d6fA1 ILE 132 HA -0.01 0.13 0.79 -0.75 4.18 4.33 2d6fA1 ILE 132 HB -0.01 -0.04 0.13 -0.04 1.89 1.93 2d6fA1 ILE 132 HG12 -0.01 0.14 0.02 -0.04 1.49 1.60 2d6fA1 ILE 132 HG13 -0.01 0.02 0.00 -0.04 1.21 1.17 2d6fA1 ILE 132 HG23 -0.01 -0.03 -0.28 -0.04 0.93 0.57 2d6fA1 ILE 132 HD13 -0.02 -0.07 -0.02 -0.04 0.88 0.73 2d6fA1 ALA 133 H -0.01 0.39 0.12 -0.55 8.40 8.35 2d6fA1 ALA 133 HA -0.01 0.14 0.34 -0.75 4.34 4.06 2d6fA1 ALA 133 HB3 -0.01 0.03 -0.31 -0.04 1.41 1.07 2d6fA1 ASN 134 H -0.01 0.89 0.21 -0.55 8.53 9.08 2d6fA1 ASN 134 HA -0.01 0.06 0.65 -0.75 4.76 4.71 2d6fA1 ASN 134 HB2 -0.00 -0.00 0.15 -0.04 2.88 2.98 2d6fA1 ASN 134 HB3 -0.01 -0.01 -0.01 -0.04 2.79 2.73 2d6fA1 ASN 134 HD21 -0.00 0.22 -0.12 -0.04 7.03 7.08 2d6fA1 ASN 134 HD22 -0.00 0.30 -0.13 -0.04 7.74 7.86 2d6fA1 ILE 135 H -0.02 0.17 0.12 -0.55 8.25 7.98 2d6fA1 ILE 135 HA -0.01 0.22 0.47 -0.75 4.18 4.10 2d6fA1 ILE 135 HB -0.03 0.04 0.13 -0.04 1.89 1.99 2d6fA1 ILE 135 HG12 -0.04 -0.05 -0.08 -0.04 1.49 1.28 2d6fA1 ILE 135 HG13 -0.03 -0.04 -0.09 -0.04 1.21 1.00 2d6fA1 ILE 135 HG23 -0.04 -0.05 -0.21 -0.04 0.93 0.58 2d6fA1 ILE 135 HD13 -0.02 0.05 -0.26 -0.04 0.88 0.61 2d6fA1 ARG 136 H -0.00 0.40 0.27 -0.55 8.46 8.58 2d6fA1 ARG 136 HA 0.00 0.10 0.77 -0.75 4.34 4.45 2d6fA1 ARG 136 HB2 0.01 -0.09 0.18 -0.04 1.90 1.96 2d6fA1 ARG 136 HB3 0.01 -0.04 0.07 -0.04 1.80 1.79 2d6fA1 ARG 136 HG2 -0.00 0.07 -0.17 -0.04 1.67 1.53 2d6fA1 ARG 136 HG3 -0.00 0.18 -0.23 -0.04 1.67 1.58 2d6fA1 ARG 136 HD2 0.00 -0.06 -0.09 -0.04 3.22 3.03 2d6fA1 ARG 136 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 2d6fA1 GLY 137 H 0.01 0.08 0.08 -0.55 8.43 8.06 2d6fA1 GLY 137 HA2 0.09 0.35 1.22 -0.51 4.01 5.16 2d6fA1 GLY 137 HA3 0.06 -0.05 0.33 -0.51 4.01 3.84 2d6fA1 ARG 138 H 0.06 0.11 0.03 -0.55 8.46 8.11 2d6fA1 ARG 138 HA 0.06 0.09 0.56 -0.75 4.34 4.29 2d6fA1 ARG 138 HB2 0.03 0.05 0.09 -0.04 1.90 2.03 2d6fA1 ARG 138 HB3 0.03 -0.01 0.09 -0.04 1.80 1.86 2d6fA1 ARG 138 HG2 0.02 -0.15 0.08 -0.04 1.67 1.58 2d6fA1 ARG 138 HG3 0.03 0.05 0.11 -0.04 1.67 1.82 2d6fA1 ARG 138 HD2 0.03 0.04 0.02 -0.04 3.22 3.26 2d6fA1 ARG 138 HD3 0.02 0.04 0.02 -0.04 3.22 3.26 2d6fA1 ALA 139 H 0.02 0.15 0.05 -0.55 8.40 8.07 2d6fA1 ALA 139 HA -0.15 -0.01 0.80 -0.75 4.34 4.22 2d6fA1 ALA 139 HB3 -0.03 0.05 0.08 -0.04 1.41 1.46 2d6fA1 VAL 140 H -0.06 0.04 -0.00 -0.55 8.24 7.67 2d6fA1 VAL 140 HA 0.08 -0.00 0.37 -0.75 4.13 3.83 2d6fA1 VAL 140 HB 0.37 0.05 -0.04 -0.04 2.12 2.45 2d6fA1 VAL 140 HG13 0.03 -0.01 0.02 -0.04 0.97 0.97 2d6fA1 VAL 140 HG23 -0.57 -0.12 -0.12 -0.04 0.95 0.10 2d6fA1 PHE 141 H -0.51 0.27 0.01 -0.55 8.34 7.56 2d6fA1 PHE 141 HA -0.05 0.14 0.53 -0.75 4.62 4.49 2d6fA1 PHE 141 HB2 -0.09 -0.17 0.15 -0.04 3.15 3.01 2d6fA1 PHE 141 HB3 -0.03 0.14 0.07 -0.04 3.06 3.19 2d6fA1 PHE 141 HD2 -0.10 -0.01 -0.32 -0.04 7.28 6.81 2d6fA1 PHE 141 HE2 0.00 0.03 -0.16 -0.04 7.38 7.21 2d6fA1 PHE 141 HZ 0.11 0.03 -0.19 -0.04 7.32 7.22 2d6fA1 ASN 142 H 0.12 0.15 0.06 -0.55 8.53 8.32 2d6fA1 ASN 142 HA -0.18 0.21 0.59 -0.75 4.76 4.63 2d6fA1 ASN 142 HB2 -0.08 0.10 -0.36 -0.04 2.88 2.50 2d6fA1 ASN 142 HB3 -0.04 -0.02 0.07 -0.04 2.79 2.76 2d6fA1 ASN 142 HD21 -0.09 -0.03 -0.07 -0.04 7.03 6.79 2d6fA1 ASN 142 HD22 -0.10 0.07 -0.11 -0.04 7.74 7.55 2d6fA1 ILE 143 H -0.15 0.68 0.37 -0.55 8.25 8.59 2d6fA1 ILE 143 HA -0.10 0.12 0.87 -0.75 4.18 4.31 2d6fA1 ILE 143 HB -0.20 -0.02 -0.06 -0.04 1.89 1.57 2d6fA1 ILE 143 HG12 -0.47 0.04 -0.08 -0.04 1.49 0.94 2d6fA1 ILE 143 HG13 -0.14 0.01 -1.09 -0.04 1.21 -0.05 2d6fA1 ILE 143 HG23 -0.17 0.03 -0.20 -0.04 0.93 0.54 2d6fA1 ILE 143 HD13 -0.71 0.00 -0.11 -0.04 0.88 0.02 2d6fA1 LEU 144 H -0.05 0.19 0.10 -0.55 8.37 8.06 2d6fA1 LEU 144 HA -0.04 0.06 0.44 -0.75 4.35 4.05 2d6fA1 LEU 144 HB2 -0.01 -0.03 0.16 -0.04 1.64 1.72 2d6fA1 LEU 144 HB3 -0.00 -0.04 0.10 -0.04 1.64 1.65 2d6fA1 LEU 144 HG -0.03 0.06 0.10 -0.04 1.64 1.73 2d6fA1 LEU 144 HD13 -0.01 0.02 0.04 -0.04 0.93 0.94 2d6fA1 LEU 144 HD23 -0.04 0.01 -0.00 -0.04 0.89 0.83 2d6fA1 SER 145 H 0.01 0.12 0.16 -0.55 8.46 8.19 2d6fA1 SER 145 HA 0.09 0.14 0.24 -0.75 4.49 4.21 2d6fA1 SER 145 HB2 0.14 -0.09 0.08 -0.04 3.95 4.04 2d6fA1 SER 145 HB3 0.15 0.00 -0.15 -0.04 3.93 3.89 2d6fA1 GLU 146 H 0.04 -0.04 -0.60 -0.55 8.60 7.46 2d6fA1 GLU 146 HA 0.06 0.08 0.41 -0.75 4.29 4.08 2d6fA1 GLU 146 HB2 0.02 0.00 -0.00 -0.04 2.09 2.07 2d6fA1 GLU 146 HB3 0.02 0.08 0.00 -0.04 1.99 2.06 2d6fA1 GLU 146 HG2 0.02 0.07 0.01 -0.04 2.34 2.40 2d6fA1 GLU 146 HG3 0.04 -0.00 -0.00 -0.04 2.34 2.33 2d6fA1 ASN 147 H 0.03 0.21 -0.09 -0.55 8.53 8.13 2d6fA1 ASN 147 HA 0.04 0.17 0.55 -0.75 4.76 4.78 2d6fA1 ASN 147 HB2 0.02 -0.04 0.08 -0.04 2.88 2.89 2d6fA1 ASN 147 HB3 0.05 0.02 0.16 -0.04 2.79 2.98 2d6fA1 ASN 147 HD21 0.01 0.01 0.02 -0.04 7.03 7.02 2d6fA1 ASN 147 HD22 0.00 -0.03 0.06 -0.04 7.74 7.73 2d6fA1 MET 148 H 0.09 0.18 -0.78 -0.55 8.47 7.41 2d6fA1 MET 148 HA 0.24 -0.01 0.31 -0.75 4.52 4.31 2d6fA1 MET 148 HB2 0.19 -0.03 -0.06 -0.04 2.15 2.21 2d6fA1 MET 148 HB3 0.21 0.04 -0.08 -0.04 2.03 2.16 2d6fA1 MET 148 HG2 0.50 -0.05 -0.14 -0.04 2.63 2.90 2d6fA1 MET 148 HG3 0.32 0.03 -0.18 -0.04 2.56 2.69 2d6fA1 MET 148 HE3 0.12 -0.02 -0.14 -0.04 2.10 2.03 2d6fA1 LYS 149 H 0.25 0.10 0.17 -0.55 8.42 8.39 2d6fA1 LYS 149 HA -0.28 0.28 0.72 -0.75 4.32 4.29 2d6fA1 LYS 149 HB2 -0.27 0.09 0.12 -0.04 1.87 1.78 2d6fA1 LYS 149 HB3 -0.11 0.15 -0.15 -0.04 1.79 1.64 2d6fA1 LYS 149 HG2 -1.20 -0.02 0.03 -0.04 1.46 0.23 2d6fA1 LYS 149 HG3 -0.65 -0.44 -0.27 -0.04 1.46 0.06 2d6fA1 LYS 149 HD2 -0.72 -0.01 -0.02 -0.04 1.69 0.91 2d6fA1 LYS 149 HD3 -0.33 0.06 0.00 -0.04 1.68 1.37 2d6fA1 LYS 149 HE2 -0.10 0.08 -0.04 -0.04 2.99 2.90 2d6fA1 LYS 149 HE3 -0.10 0.01 -0.01 -0.04 2.99 2.84 2d6fA1 PRO 150 HA -2.22 0.05 0.37 -0.51 4.44 2.14 2d6fA1 PRO 150 HB2 -0.35 0.01 0.04 -0.04 2.28 1.95 2d6fA1 PRO 150 HB3 -0.38 0.11 -0.03 -0.04 2.02 1.68 2d6fA1 PRO 150 HG2 -0.25 0.21 0.09 -0.04 2.03 2.04 2d6fA1 PRO 150 HG3 -1.33 0.05 0.04 -0.04 2.03 0.74 2d6fA1 PRO 150 HD2 -0.36 0.14 0.22 -0.04 3.68 3.64 2d6fA1 PRO 150 HD3 -0.49 0.18 0.18 -0.04 3.65 3.47 2d6fA1 GLU 151 H -0.46 0.15 -0.28 -0.55 8.60 7.46 2d6fA1 GLU 151 HA -0.15 0.15 0.38 -0.75 4.29 3.92 2d6fA1 GLU 151 HB2 -0.31 0.04 0.08 -0.04 2.09 1.87 2d6fA1 GLU 151 HB3 -0.67 -0.01 -0.01 -0.04 1.99 1.26 2d6fA1 GLU 151 HG2 -0.15 -0.05 0.09 -0.04 2.34 2.19 2d6fA1 GLU 151 HG3 -0.14 0.06 0.06 -0.04 2.34 2.27 2d6fA1 TYR 152 H -0.43 0.36 -0.23 -0.55 8.29 7.45 2d6fA1 TYR 152 HA -0.09 0.08 0.54 -0.75 4.56 4.34 2d6fA1 TYR 152 HB2 0.04 0.03 0.04 -0.04 3.06 3.13 2d6fA1 TYR 152 HB3 0.19 -0.01 0.01 -0.04 2.98 3.14 2d6fA1 TYR 152 HD2 -0.12 -0.15 0.02 -0.04 7.15 6.85 2d6fA1 TYR 152 HE2 -0.06 0.12 -0.02 -0.04 6.85 6.85 2d6fA1 TRP 153 H 0.01 0.32 -0.29 -0.55 7.97 7.47 2d6fA1 TRP 153 HA 0.22 -0.02 0.35 -0.75 4.62 4.42 2d6fA1 TRP 153 HB2 0.11 0.23 0.12 -0.04 3.23 3.65 2d6fA1 TRP 153 HB3 0.12 0.00 -0.05 -0.04 3.23 3.26 2d6fA1 TRP 153 HD1 0.21 -0.07 -0.15 -0.04 7.22 7.17 2d6fA1 TRP 153 HE1 0.15 -0.04 -0.26 -0.04 10.20 10.01 2d6fA1 TRP 153 HE3 0.09 0.09 -0.03 -0.04 7.59 7.71 2d6fA1 TRP 153 HZ2 0.26 -0.02 -0.13 -0.04 7.44 7.50 2d6fA1 TRP 153 HZ3 -0.03 0.09 -0.03 -0.04 7.13 7.11 2d6fA1 TRP 153 HH2 0.21 0.04 -0.09 -0.04 7.19 7.31 2d6fA1 VAL 154 H 0.26 0.39 -0.24 -0.55 8.24 8.10 2d6fA1 VAL 154 HA 0.23 0.08 0.33 -0.75 4.13 4.01 2d6fA1 VAL 154 HB 0.08 0.12 0.18 -0.04 2.12 2.47 2d6fA1 VAL 154 HG13 0.09 -0.02 -0.11 -0.04 0.97 0.89 2d6fA1 VAL 154 HG23 0.17 0.03 0.01 -0.04 0.95 1.13 2d6fA1 GLU 155 H 0.08 0.53 0.00 -0.55 8.60 8.67 2d6fA1 GLU 155 HA 0.03 0.03 0.30 -0.75 4.29 3.90 2d6fA1 GLU 155 HB2 -0.18 0.00 0.10 -0.04 2.09 1.96 2d6fA1 GLU 155 HB3 -0.52 -0.03 0.01 -0.04 1.99 1.41 2d6fA1 GLU 155 HG2 -0.04 0.36 0.12 -0.04 2.34 2.73 2d6fA1 GLU 155 HG3 -0.13 -0.06 -0.02 -0.04 2.34 2.09 2d6fA1 THR 156 H 0.32 0.40 -0.80 -0.55 8.28 7.65 2d6fA1 THR 156 HA 0.43 -0.04 0.44 -0.75 4.39 4.47 2d6fA1 THR 156 HB 0.38 0.27 0.11 -0.04 4.32 5.04 2d6fA1 THR 156 HG23 0.28 -0.04 -0.18 -0.04 1.22 1.24 2d6fA1 ALA 157 H 0.26 0.63 0.10 -0.55 8.40 8.85 2d6fA1 ALA 157 HA 0.18 -0.03 0.31 -0.75 4.34 4.04 2d6fA1 ALA 157 HB3 0.18 0.03 0.03 -0.04 1.41 1.60 2d6fA1 ARG 158 H 0.18 0.70 -0.37 -0.55 8.46 8.41 2d6fA1 ARG 158 HA 0.24 0.05 0.32 -0.75 4.34 4.20 2d6fA1 ARG 158 HB2 0.13 0.09 0.03 -0.04 1.90 2.10 2d6fA1 ARG 158 HB3 0.14 -0.04 -0.07 -0.04 1.80 1.79 2d6fA1 ARG 158 HG2 0.13 0.02 -0.13 -0.04 1.67 1.65 2d6fA1 ARG 158 HG3 0.09 -0.08 -0.21 -0.04 1.67 1.43 2d6fA1 ARG 158 HD2 0.10 -0.02 -0.06 -0.04 3.22 3.20 2d6fA1 ARG 158 HD3 0.13 0.02 -0.06 -0.04 3.22 3.27 2d6fA1 ALA 159 H 0.19 0.50 -0.12 -0.55 8.40 8.43 2d6fA1 ALA 159 HA 0.11 -0.04 0.33 -0.75 4.34 4.00 2d6fA1 ALA 159 HB3 0.21 -0.01 0.13 -0.04 1.41 1.70 2d6fA1 VAL 160 H 0.13 0.72 -0.20 -0.55 8.24 8.34 2d6fA1 VAL 160 HA 0.03 -0.07 0.28 -0.75 4.13 3.62 2d6fA1 VAL 160 HB 0.11 0.12 0.01 -0.04 2.12 2.32 2d6fA1 VAL 160 HG13 0.03 -0.00 -0.22 -0.04 0.97 0.73 2d6fA1 VAL 160 HG23 0.01 0.02 -0.12 -0.04 0.95 0.82 2d6fA1 TYR 161 H 0.22 0.50 -0.13 -0.55 8.29 8.34 2d6fA1 TYR 161 HA 0.04 0.01 0.26 -0.75 4.56 4.12 2d6fA1 TYR 161 HB2 0.06 0.04 0.08 -0.04 3.06 3.20 2d6fA1 TYR 161 HB3 0.06 0.14 0.16 -0.04 2.98 3.30 2d6fA1 TYR 161 HD2 0.05 -0.01 -0.03 -0.04 7.15 7.11 2d6fA1 TYR 161 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.78 2d6fA1 GLY 162 H 0.02 0.42 -0.69 -0.55 8.43 7.63 2d6fA1 GLY 162 HA2 -0.31 -0.02 0.34 -0.51 4.01 3.52 2d6fA1 GLY 162 HA3 -0.08 0.01 0.32 -0.51 4.01 3.74 2d6fA1 GLU 163 H -0.02 0.30 0.11 -0.55 8.60 8.45 2d6fA1 GLU 163 HA -0.02 -0.02 0.28 -0.75 4.29 3.77 2d6fA1 GLU 163 HB2 -0.00 0.08 0.09 -0.04 2.09 2.21 2d6fA1 GLU 163 HB3 -0.00 0.00 -0.06 -0.04 1.99 1.89 2d6fA1 GLU 163 HG2 0.00 0.08 0.07 -0.04 2.34 2.45 2d6fA1 GLU 163 HG3 -0.00 -0.08 -0.06 -0.04 2.34 2.16 2d6fA1 ILE 164 H 0.00 0.58 -0.36 -0.55 8.25 7.92 2d6fA1 ILE 164 HA 0.01 0.03 0.33 -0.75 4.18 3.79 2d6fA1 ILE 164 HB 0.04 -0.04 -0.08 -0.04 1.89 1.77 2d6fA1 ILE 164 HG12 0.08 -0.04 -0.04 -0.04 1.49 1.45 2d6fA1 ILE 164 HG13 0.08 0.03 -0.23 -0.04 1.21 1.04 2d6fA1 ILE 164 HG23 0.10 0.23 -0.19 -0.04 0.93 1.03 2d6fA1 ILE 164 HD13 0.04 -0.02 0.09 -0.04 0.88 0.95 2d6fA1 LYS 165 H -0.09 0.81 -0.21 -0.55 8.42 8.38 2d6fA1 LYS 165 HA -0.01 0.04 0.72 -0.75 4.32 4.31 2d6fA1 LYS 165 HB2 -0.33 0.06 0.15 -0.04 1.87 1.72 2d6fA1 LYS 165 HB3 -0.27 0.06 0.24 -0.04 1.79 1.77 2d6fA1 LYS 165 HG2 -0.09 -0.06 -0.14 -0.04 1.46 1.12 2d6fA1 LYS 165 HG3 -0.03 -0.04 0.11 -0.04 1.46 1.45 2d6fA1 LYS 165 HD2 -0.22 0.02 -0.01 -0.04 1.69 1.44 2d6fA1 LYS 165 HD3 -0.31 -0.04 -0.03 -0.04 1.68 1.26 2d6fA1 LYS 165 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.93 2d6fA1 LYS 165 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 2d6fA1 ASP 166 H -0.06 0.50 -0.07 -0.55 8.40 8.22 2d6fA1 ASP 166 HA -0.03 0.01 0.48 -0.75 4.63 4.34 2d6fA1 ASP 166 HB2 -0.03 0.05 0.02 -0.04 2.71 2.71 2d6fA1 ASP 166 HB3 -0.02 -0.06 0.16 -0.04 2.70 2.73 2d6fA1 GLY 167 H -0.01 0.20 -1.24 -0.55 8.43 6.84 2d6fA1 GLY 167 HA2 0.00 0.01 0.25 -0.51 4.01 3.76 2d6fA1 GLY 167 HA3 -0.00 -0.02 0.36 -0.51 4.01 3.83 2d6fA1 ALA 168 H 0.00 0.32 0.04 -0.55 8.40 8.21 2d6fA1 ALA 168 HA 0.00 0.09 0.70 -0.75 4.34 4.38 2d6fA1 ALA 168 HB3 -0.00 0.01 -0.21 -0.04 1.41 1.17 2d6fA1 ASP 169 H 0.00 0.36 0.27 -0.55 8.40 8.48 2d6fA1 ASP 169 HA 0.01 0.02 0.48 -0.75 4.63 4.38 2d6fA1 ASP 169 HB2 0.00 0.11 0.11 -0.04 2.71 2.89 2d6fA1 ASP 169 HB3 0.01 0.04 0.18 -0.04 2.70 2.88 2d6fA1 GLY 170 H 0.00 0.13 -0.18 -0.55 8.43 7.83 2d6fA1 GLY 170 HA2 0.00 0.22 0.52 -0.51 4.01 4.24 2d6fA1 GLY 170 HA3 -0.00 0.22 0.30 -0.51 4.01 4.02 2d6fA1 VAL 171 H -0.02 0.61 0.18 -0.55 8.24 8.46 2d6fA1 VAL 171 HA -0.02 0.20 1.01 -0.75 4.13 4.57 2d6fA1 VAL 171 HB -0.03 -0.02 0.07 -0.04 2.12 2.09 2d6fA1 VAL 171 HG13 -0.04 -0.04 -0.16 -0.04 0.97 0.69 2d6fA1 VAL 171 HG23 0.00 0.03 -0.33 -0.04 0.95 0.61 2d6fA1 VAL 172 H -0.03 0.89 0.34 -0.55 8.24 8.89 2d6fA1 VAL 172 HA -0.09 0.27 1.05 -0.75 4.13 4.61 2d6fA1 VAL 172 HB 0.01 -0.05 0.05 -0.04 2.12 2.08 2d6fA1 VAL 172 HG13 0.01 0.02 -0.25 -0.04 0.97 0.70 2d6fA1 VAL 172 HG23 -0.02 -0.00 -0.37 -0.04 0.95 0.52 2d6fA1 VAL 173 H -0.30 0.42 0.03 -0.55 8.24 7.84 2d6fA1 VAL 173 HA -0.18 0.25 0.93 -0.75 4.13 4.37 2d6fA1 VAL 173 HB -1.14 -0.06 0.05 -0.04 2.12 0.94 2d6fA1 VAL 173 HG13 -0.16 -0.04 -0.29 -0.04 0.97 0.44 2d6fA1 VAL 173 HG23 -0.44 0.02 -0.23 -0.04 0.95 0.26 2d6fA1 ALA 174 H -0.14 1.20 0.45 -0.55 8.40 9.36 2d6fA1 ALA 174 HA 0.05 0.14 0.61 -0.75 4.34 4.38 2d6fA1 ALA 174 HB3 -0.05 -0.03 0.05 -0.04 1.41 1.34 2d6fA1 HIS 175 H 0.18 0.59 0.40 -0.55 8.41 9.03 2d6fA1 HIS 175 HA 0.01 -0.07 0.74 -0.75 4.63 4.55 2d6fA1 HIS 175 HB2 0.28 0.03 -0.06 -0.04 3.26 3.48 2d6fA1 HIS 175 HB3 0.22 0.07 0.01 -0.04 3.20 3.46 2d6fA1 HIS 175 HD2 0.39 0.04 -0.09 -0.04 6.97 7.27 2d6fA1 HIS 175 HE1 0.17 -0.05 -0.19 -0.04 7.75 7.64 2d6fA1 GLY 176 H 0.00 0.12 0.10 -0.55 8.43 8.11 2d6fA1 GLY 176 HA2 0.14 0.12 0.63 -0.51 4.01 4.39 2d6fA1 GLY 176 HA3 0.14 -0.11 0.32 -0.51 4.01 3.86 2d6fA1 THR 177 H 0.17 0.16 0.12 -0.55 8.28 8.18 2d6fA1 THR 177 HA 0.36 0.12 0.30 -0.75 4.39 4.42 2d6fA1 THR 177 HB 0.15 0.09 -0.09 -0.04 4.32 4.43 2d6fA1 THR 177 HG23 0.22 0.01 -0.21 -0.04 1.22 1.20 2d6fA1 ASP 178 H 0.14 0.09 -0.01 -0.55 8.40 8.08 2d6fA1 ASP 178 HA 0.14 0.11 0.31 -0.75 4.63 4.43 2d6fA1 ASP 178 HB2 0.13 -0.21 -0.12 -0.04 2.71 2.48 2d6fA1 ASP 178 HB3 0.13 0.18 -0.21 -0.04 2.70 2.76 2d6fA1 THR 179 H 0.27 0.00 -0.31 -0.55 8.28 7.70 2d6fA1 THR 179 HA 0.25 0.21 0.95 -0.75 4.39 5.05 2d6fA1 THR 179 HB 0.13 0.13 0.00 -0.04 4.32 4.54 2d6fA1 THR 179 HG23 0.40 -0.07 -0.10 -0.04 1.22 1.40 2d6fA1 MET 180 H 0.28 0.66 -0.05 -0.55 8.47 8.81 2d6fA1 MET 180 HA -0.78 -0.02 0.29 -0.75 4.52 3.26 2d6fA1 MET 180 HB2 0.13 0.23 0.12 -0.04 2.15 2.58 2d6fA1 MET 180 HB3 0.04 -0.07 -0.03 -0.04 2.03 1.92 2d6fA1 MET 180 HG2 -0.36 -0.03 -0.22 -0.04 2.63 1.98 2d6fA1 MET 180 HG3 -0.20 -0.04 -0.09 -0.04 2.56 2.19 2d6fA1 MET 180 HE3 0.16 0.00 -0.55 -0.04 2.10 1.66 2d6fA1 HIS 181 H 0.69 0.14 -0.29 -0.55 8.41 8.41 2d6fA1 HIS 181 HA -0.25 0.07 0.25 -0.75 4.63 3.94 2d6fA1 HIS 181 HB2 -0.10 0.24 -0.10 -0.04 3.26 3.26 2d6fA1 HIS 181 HB3 0.15 -0.08 -0.22 -0.04 3.20 3.01 2d6fA1 HIS 181 HD2 -0.16 0.07 -0.02 -0.04 6.97 6.82 2d6fA1 HIS 181 HE1 0.21 0.48 0.17 -0.04 7.75 8.57 2d6fA1 TYR 182 H -0.26 0.23 -0.32 -0.55 8.29 7.40 2d6fA1 TYR 182 HA -0.28 0.05 0.32 -0.75 4.56 3.89 2d6fA1 TYR 182 HB2 0.02 0.14 0.14 -0.04 3.06 3.32 2d6fA1 TYR 182 HB3 0.08 -0.00 -0.10 -0.04 2.98 2.91 2d6fA1 TYR 182 HD2 -0.08 -0.00 0.04 -0.04 7.15 7.06 2d6fA1 TYR 182 HE2 0.15 0.02 0.01 -0.04 6.85 7.00 2d6fA1 THR 183 H -0.09 0.37 -0.13 -0.55 8.28 7.88 2d6fA1 THR 183 HA -0.58 0.02 0.34 -0.75 4.39 3.42 2d6fA1 THR 183 HB -0.39 0.09 0.09 -0.04 4.32 4.07 2d6fA1 THR 183 HG23 0.19 -0.00 -0.22 -0.04 1.22 1.14 2d6fA1 SER 184 H -0.69 0.61 -0.06 -0.55 8.46 7.78 2d6fA1 SER 184 HA -0.95 -0.00 0.25 -0.75 4.49 3.04 2d6fA1 SER 184 HB2 -0.42 -0.05 -0.17 -0.04 3.95 3.27 2d6fA1 SER 184 HB3 -0.90 -0.04 -0.07 -0.04 3.93 2.88 2d6fA1 ALA 185 H -0.45 0.46 -0.51 -0.55 8.40 7.35 2d6fA1 ALA 185 HA -0.55 -0.06 0.16 -0.75 4.34 3.14 2d6fA1 ALA 185 HB3 -0.45 0.11 0.12 -0.04 1.41 1.15 2d6fA1 ALA 186 H -0.66 0.39 -0.10 -0.55 8.40 7.49 2d6fA1 ALA 186 HA -0.38 0.02 0.34 -0.75 4.34 3.57 2d6fA1 ALA 186 HB3 -0.68 0.00 0.09 -0.04 1.41 0.79 2d6fA1 LEU 187 H -0.22 0.53 -0.04 -0.55 8.37 8.10 2d6fA1 LEU 187 HA 0.00 -0.01 0.32 -0.75 4.35 3.90 2d6fA1 LEU 187 HB2 0.05 0.03 0.02 -0.04 1.64 1.70 2d6fA1 LEU 187 HB3 0.11 0.02 -0.05 -0.04 1.64 1.68 2d6fA1 LEU 187 HG 0.57 -0.07 -0.13 -0.04 1.64 1.96 2d6fA1 LEU 187 HD13 0.16 0.00 -0.13 -0.04 0.93 0.93 2d6fA1 LEU 187 HD23 0.21 0.00 -0.09 -0.04 0.89 0.97 2d6fA1 SER 188 H -0.38 0.45 -0.57 -0.55 8.46 7.41 2d6fA1 SER 188 HA -0.19 -0.03 0.50 -0.75 4.49 4.01 2d6fA1 SER 188 HB2 -0.84 0.30 0.20 -0.04 3.95 3.57 2d6fA1 SER 188 HB3 -0.42 -0.10 0.02 -0.04 3.93 3.38 2d6fA1 PHE 189 H -0.61 0.34 0.01 -0.55 8.34 7.53 2d6fA1 PHE 189 HA -0.74 0.03 0.49 -0.75 4.62 3.64 2d6fA1 PHE 189 HB2 -0.86 0.08 0.15 -0.04 3.15 2.48 2d6fA1 PHE 189 HB3 -2.25 -0.02 0.01 -0.04 3.06 0.76 2d6fA1 PHE 189 HD2 -0.42 0.03 -0.11 -0.04 7.28 6.74 2d6fA1 PHE 189 HE2 -0.21 -0.12 -0.04 -0.04 7.38 6.97 2d6fA1 PHE 189 HZ -0.16 -0.05 -0.01 -0.04 7.32 7.07 2d6fA1 MET 190 H -0.21 0.49 -0.00 -0.55 8.47 8.20 2d6fA1 MET 190 HA 0.25 0.13 0.51 -0.75 4.52 4.66 2d6fA1 MET 190 HB2 0.05 -0.04 -0.04 -0.04 2.15 2.08 2d6fA1 MET 190 HB3 0.15 -0.12 -0.21 -0.04 2.03 1.81 2d6fA1 MET 190 HG2 0.43 0.37 0.01 -0.04 2.63 3.40 2d6fA1 MET 190 HG3 0.18 -0.02 -0.06 -0.04 2.56 2.62 2d6fA1 MET 190 HE3 0.35 -0.03 -0.20 -0.04 2.10 2.18 2d6fA1 LEU 191 H -0.05 0.49 -0.21 -0.55 8.37 8.05 2d6fA1 LEU 191 HA 0.03 0.25 1.18 -0.75 4.35 5.05 2d6fA1 LEU 191 HB2 0.02 0.20 0.12 -0.04 1.64 1.95 2d6fA1 LEU 191 HB3 0.03 -0.00 -0.18 -0.04 1.64 1.45 2d6fA1 LEU 191 HG 0.08 -0.11 -0.11 -0.04 1.64 1.46 2d6fA1 LEU 191 HD13 0.10 -0.04 -0.08 -0.04 0.93 0.87 2d6fA1 LEU 191 HD23 0.07 0.06 0.07 -0.04 0.89 1.06 2d6fA1 ARG 192 H 0.02 0.49 0.33 -0.55 8.46 8.75 2d6fA1 ARG 192 HA 0.01 0.15 0.79 -0.75 4.34 4.54 2d6fA1 ARG 192 HB2 0.03 0.01 0.10 -0.04 1.90 1.99 2d6fA1 ARG 192 HB3 0.02 -0.00 0.11 -0.04 1.80 1.89 2d6fA1 ARG 192 HG2 0.03 0.01 -0.09 -0.04 1.67 1.58 2d6fA1 ARG 192 HG3 0.04 -0.04 0.01 -0.04 1.67 1.64 2d6fA1 ARG 192 HD2 0.03 -0.00 -0.06 -0.04 3.22 3.15 2d6fA1 ARG 192 HD3 0.02 0.18 -0.60 -0.04 3.22 2.79 2d6fA1 THR 193 H 0.02 0.25 0.09 -0.55 8.28 8.09 2d6fA1 THR 193 HA 0.05 0.17 0.93 -0.75 4.39 4.78 2d6fA1 THR 193 HB 0.03 0.14 -0.23 -0.04 4.32 4.22 2d6fA1 THR 193 HG23 0.04 -0.23 -0.03 -0.04 1.22 0.96 2d6fA1 PRO 194 HA 0.03 0.23 0.54 -0.51 4.44 4.73 2d6fA1 PRO 194 HB2 0.03 -0.07 0.03 -0.04 2.28 2.23 2d6fA1 PRO 194 HB3 0.03 0.22 0.14 -0.04 2.02 2.37 2d6fA1 PRO 194 HG2 0.04 0.10 0.01 -0.04 2.03 2.14 2d6fA1 PRO 194 HG3 0.04 -0.01 0.08 -0.04 2.03 2.11 2d6fA1 PRO 194 HD2 0.05 0.11 0.21 -0.04 3.68 4.01 2d6fA1 PRO 194 HD3 0.05 0.01 0.05 -0.04 3.65 3.72 2d6fA1 VAL 195 H 0.03 0.06 -0.05 -0.55 8.24 7.74 2d6fA1 VAL 195 HA 0.02 0.24 0.87 -0.75 4.13 4.51 2d6fA1 VAL 195 HB 0.01 0.51 0.06 -0.04 2.12 2.66 2d6fA1 VAL 195 HG13 0.02 -0.04 -0.10 -0.04 0.97 0.81 2d6fA1 VAL 195 HG23 0.02 -0.01 -0.26 -0.04 0.95 0.66 2d6fA1 PRO 196 HA 0.01 -0.03 0.42 -0.51 4.44 4.33 2d6fA1 PRO 196 HB2 -0.01 -0.15 -0.05 -0.04 2.28 2.03 2d6fA1 PRO 196 HB3 -0.01 -0.06 -0.04 -0.04 2.02 1.87 2d6fA1 PRO 196 HG2 -0.00 0.15 -0.22 -0.04 2.03 1.92 2d6fA1 PRO 196 HG3 0.00 0.24 -0.27 -0.04 2.03 1.97 2d6fA1 PRO 196 HD2 0.01 0.31 0.37 -0.04 3.68 4.32 2d6fA1 PRO 196 HD3 0.02 0.13 0.19 -0.04 3.65 3.94 2d6fA1 VAL 197 H 0.01 0.35 -0.00 -0.55 8.24 8.04 2d6fA1 VAL 197 HA -0.03 0.30 0.84 -0.75 4.13 4.47 2d6fA1 VAL 197 HB 0.04 -0.03 -0.03 -0.04 2.12 2.05 2d6fA1 VAL 197 HG13 0.00 -0.05 -0.13 -0.04 0.97 0.75 2d6fA1 VAL 197 HG23 0.02 0.04 -0.28 -0.04 0.95 0.69 2d6fA1 VAL 198 H -0.05 0.55 0.18 -0.55 8.24 8.37 2d6fA1 VAL 198 HA 0.07 0.22 1.28 -0.75 4.13 4.94 2d6fA1 VAL 198 HB 0.01 -0.04 -0.11 -0.04 2.12 1.94 2d6fA1 VAL 198 HG13 -0.01 -0.00 -0.30 -0.04 0.97 0.62 2d6fA1 VAL 198 HG23 -0.02 0.03 -0.05 -0.04 0.95 0.87 2d6fA1 PHE 199 H 0.31 0.83 0.44 -0.55 8.34 9.37 2d6fA1 PHE 199 HA -0.01 0.20 0.78 -0.75 4.62 4.84 2d6fA1 PHE 199 HB2 -0.12 0.06 0.19 -0.04 3.15 3.24 2d6fA1 PHE 199 HB3 -0.10 -0.08 0.05 -0.04 3.06 2.88 2d6fA1 PHE 199 HD2 -0.04 0.08 0.04 -0.04 7.28 7.32 2d6fA1 PHE 199 HE2 0.07 0.01 -0.11 -0.04 7.38 7.30 2d6fA1 PHE 199 HZ 0.03 0.03 -0.18 -0.04 7.32 7.17 2d6fA1 THR 200 H 0.11 0.46 0.46 -0.55 8.28 8.77 2d6fA1 THR 200 HA 0.05 0.09 0.48 -0.75 4.39 4.26 2d6fA1 THR 200 HB 0.04 0.09 -0.35 -0.04 4.32 4.06 2d6fA1 THR 200 HG23 0.07 -0.01 -0.29 -0.04 1.22 0.95 2d6fA1 GLY 201 H 0.10 0.37 0.19 -0.55 8.43 8.54 2d6fA1 GLY 201 HA2 0.11 0.03 0.25 -0.51 4.01 3.89 2d6fA1 GLY 201 HA3 0.13 0.14 0.41 -0.51 4.01 4.19 2d6fA1 ALA 202 H 0.09 0.24 0.13 -0.55 8.40 8.31 2d6fA1 ALA 202 HA 0.07 0.17 0.90 -0.75 4.34 4.72 2d6fA1 ALA 202 HB3 0.04 0.00 -0.01 -0.04 1.41 1.41 2d6fA1 GLN 203 H 0.02 0.16 0.19 -0.55 8.47 8.29 2d6fA1 GLN 203 HA 0.04 0.09 0.59 -0.75 4.36 4.32 2d6fA1 GLN 203 HB2 -0.01 -0.10 0.13 -0.04 2.15 2.13 2d6fA1 GLN 203 HB3 0.00 0.20 -0.00 -0.04 2.02 2.18 2d6fA1 GLN 203 HG2 0.07 -0.12 -0.06 -0.04 2.40 2.25 2d6fA1 GLN 203 HG3 0.02 0.21 -0.07 -0.04 2.39 2.50 2d6fA1 GLN 203 HE21 -0.01 0.13 -0.26 -0.04 6.97 6.79 2d6fA1 GLN 203 HE22 0.02 0.25 -0.34 -0.04 7.69 7.59 2d6fA1 ARG 204 H -0.01 -0.08 0.05 -0.55 8.46 7.86 2d6fA1 ARG 204 HA -0.00 0.19 0.84 -0.75 4.34 4.61 2d6fA1 ARG 204 HB2 -0.02 -0.26 0.18 -0.04 1.90 1.75 2d6fA1 ARG 204 HB3 -0.01 0.08 -0.02 -0.04 1.80 1.81 2d6fA1 ARG 204 HG2 -0.03 -0.08 -0.12 -0.04 1.67 1.39 2d6fA1 ARG 204 HG3 -0.04 0.09 -0.04 -0.04 1.67 1.64 2d6fA1 ARG 204 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.14 2d6fA1 ARG 204 HD3 -0.01 0.03 0.00 -0.04 3.22 3.20 2d6fA1 SER 205 H 0.00 0.18 0.10 -0.55 8.46 8.20 2d6fA1 SER 205 HA 0.01 0.06 0.34 -0.75 4.49 4.15 2d6fA1 SER 205 HB2 0.00 -0.05 0.00 -0.04 3.95 3.86 2d6fA1 SER 205 HB3 -0.00 0.02 0.09 -0.04 3.93 3.99 2d6fA1 SER 206 H 0.02 0.18 0.16 -0.55 8.46 8.27 2d6fA1 SER 206 HA 0.02 0.08 0.43 -0.75 4.49 4.27 2d6fA1 SER 206 HB2 0.03 0.02 -0.13 -0.04 3.95 3.84 2d6fA1 SER 206 HB3 0.04 0.13 0.02 -0.04 3.93 4.09 2d6fA1 ASP 207 H 0.01 -0.03 -0.32 -0.55 8.40 7.51 2d6fA1 ASP 207 HA 0.02 0.11 0.18 -0.75 4.63 4.19 2d6fA1 ASP 207 HB2 -0.00 0.04 -0.06 -0.04 2.71 2.64 2d6fA1 ASP 207 HB3 0.00 -0.04 -0.07 -0.04 2.70 2.55 2d6fA1 ARG 208 H 0.01 0.19 -0.60 -0.55 8.46 7.51 2d6fA1 ARG 208 HA 0.02 0.16 0.49 -0.75 4.34 4.26 2d6fA1 ARG 208 HB2 0.01 0.02 -0.00 -0.04 1.90 1.88 2d6fA1 ARG 208 HB3 0.01 -0.05 0.06 -0.04 1.80 1.78 2d6fA1 ARG 208 HG2 -0.00 0.06 -0.02 -0.04 1.67 1.67 2d6fA1 ARG 208 HG3 0.00 -0.11 -0.08 -0.04 1.67 1.44 2d6fA1 ARG 208 HD2 0.00 0.03 -0.08 -0.04 3.22 3.13 2d6fA1 ARG 208 HD3 -0.00 0.03 -0.02 -0.04 3.22 3.18 2d6fA1 PRO 209 HA 0.02 0.19 0.51 -0.51 4.44 4.66 2d6fA1 PRO 209 HB2 0.02 0.00 0.01 -0.04 2.28 2.27 2d6fA1 PRO 209 HB3 0.02 0.06 0.13 -0.04 2.02 2.20 2d6fA1 PRO 209 HG2 0.03 0.03 0.08 -0.04 2.03 2.14 2d6fA1 PRO 209 HG3 0.05 0.10 0.09 -0.04 2.03 2.23 2d6fA1 PRO 209 HD2 0.02 0.03 0.19 -0.04 3.68 3.88 2d6fA1 PRO 209 HD3 0.03 0.13 0.24 -0.04 3.65 4.02 2d6fA1 SER 210 H 0.01 -0.02 -0.30 -0.55 8.46 7.61 2d6fA1 SER 210 HA 0.01 0.27 0.81 -0.75 4.49 4.83 2d6fA1 SER 210 HB2 0.00 0.00 0.09 -0.04 3.95 4.00 2d6fA1 SER 210 HB3 0.01 0.02 -0.01 -0.04 3.93 3.91 2d6fA1 SER 211 H 0.01 0.24 -0.40 -0.55 8.46 7.77 2d6fA1 SER 211 HA -0.01 -0.12 0.29 -0.75 4.49 3.90 2d6fA1 SER 211 HB2 0.01 0.45 0.11 -0.04 3.95 4.48 2d6fA1 SER 211 HB3 0.02 0.16 0.06 -0.04 3.93 4.13 2d6fA1 ASP 212 H -0.04 0.02 0.27 -0.55 8.40 8.10 2d6fA1 ASP 212 HA 0.02 0.22 0.62 -0.75 4.63 4.73 2d6fA1 ASP 212 HB2 -0.12 0.02 0.17 -0.04 2.71 2.74 2d6fA1 ASP 212 HB3 -0.72 0.11 0.21 -0.04 2.70 2.25 2d6fA1 ALA 213 H 0.03 0.08 -0.27 -0.55 8.40 7.69 2d6fA1 ALA 213 HA 0.07 0.06 0.20 -0.75 4.34 3.91 2d6fA1 ALA 213 HB3 0.04 0.04 -0.07 -0.04 1.41 1.38 2d6fA1 SER 214 H 0.05 0.23 -0.45 -0.55 8.46 7.74 2d6fA1 SER 214 HA 0.02 0.12 0.38 -0.75 4.49 4.26 2d6fA1 SER 214 HB2 0.02 0.07 0.06 -0.04 3.95 4.07 2d6fA1 SER 214 HB3 0.04 -0.02 0.09 -0.04 3.93 4.01 2d6fA1 LEU 215 H 0.09 0.18 -0.02 -0.55 8.37 8.07 2d6fA1 LEU 215 HA 0.00 0.09 0.32 -0.75 4.35 4.00 2d6fA1 LEU 215 HB2 0.02 0.04 0.05 -0.04 1.64 1.70 2d6fA1 LEU 215 HB3 0.13 0.00 0.07 -0.04 1.64 1.80 2d6fA1 LEU 215 HG -0.21 -0.03 -0.38 -0.04 1.64 0.97 2d6fA1 LEU 215 HD13 -0.07 0.02 -0.08 -0.04 0.93 0.76 2d6fA1 LEU 215 HD23 -0.28 0.03 -0.34 -0.04 0.89 0.26 2d6fA1 ASN 216 H 0.12 0.48 -0.31 -0.55 8.53 8.28 2d6fA1 ASN 216 HA 0.05 0.02 0.31 -0.75 4.76 4.39 2d6fA1 ASN 216 HB2 0.10 0.06 0.04 -0.04 2.88 3.03 2d6fA1 ASN 216 HB3 0.10 -0.01 0.05 -0.04 2.79 2.89 2d6fA1 ASN 216 HD21 0.19 -0.16 0.15 -0.04 7.03 7.16 2d6fA1 ASN 216 HD22 0.13 0.43 0.20 -0.04 7.74 8.46 2d6fA1 ILE 217 H 0.04 0.66 -0.10 -0.55 8.25 8.30 2d6fA1 ILE 217 HA 0.03 0.00 0.37 -0.75 4.18 3.83 2d6fA1 ILE 217 HB 0.03 0.25 0.20 -0.04 1.89 2.33 2d6fA1 ILE 217 HG12 0.06 -0.10 -0.03 -0.04 1.49 1.38 2d6fA1 ILE 217 HG13 -0.01 0.06 -0.02 -0.04 1.21 1.19 2d6fA1 ILE 217 HG23 -0.01 0.04 -0.07 -0.04 0.93 0.84 2d6fA1 ILE 217 HD13 -0.00 -0.02 -0.08 -0.04 0.88 0.73 2d6fA1 GLN 218 H 0.01 0.58 -0.13 -0.55 8.47 8.38 2d6fA1 GLN 218 HA -0.01 0.09 0.50 -0.75 4.36 4.19 2d6fA1 GLN 218 HB2 -0.01 0.03 0.08 -0.04 2.15 2.21 2d6fA1 GLN 218 HB3 -0.01 -0.00 0.03 -0.04 2.02 1.99 2d6fA1 GLN 218 HG2 -0.00 0.24 0.01 -0.04 2.40 2.61 2d6fA1 GLN 218 HG3 -0.01 -0.03 -0.14 -0.04 2.39 2.16 2d6fA1 GLN 218 HE21 -0.01 -0.07 -0.03 -0.04 6.97 6.82 2d6fA1 GLN 218 HE22 -0.01 0.07 -0.01 -0.04 7.69 7.70 2d6fA1 CYS 219 H -0.00 0.19 -0.79 -0.55 8.50 7.35 2d6fA1 CYS 219 HA -0.03 0.14 0.49 -0.75 4.58 4.43 2d6fA1 CYS 219 HB2 -0.02 0.18 0.01 -0.04 2.97 3.10 2d6fA1 CYS 219 HB3 -0.03 -0.12 -0.26 -0.04 2.97 2.51 2d6fA1 SER 220 H 0.00 0.47 -0.10 -0.55 8.46 8.29 2d6fA1 SER 220 HA -0.01 -0.02 0.30 -0.75 4.49 4.01 2d6fA1 SER 220 HB2 0.01 0.10 0.12 -0.04 3.95 4.14 2d6fA1 SER 220 HB3 0.00 -0.01 -0.10 -0.04 3.93 3.79 2d6fA1 VAL 221 H -0.01 0.58 -0.15 -0.55 8.24 8.11 2d6fA1 VAL 221 HA -0.01 0.03 0.13 -0.75 4.13 3.53 2d6fA1 VAL 221 HB -0.01 -0.02 -0.06 -0.04 2.12 1.99 2d6fA1 VAL 221 HG13 -0.01 0.02 -0.32 -0.04 0.97 0.61 2d6fA1 VAL 221 HG23 -0.01 0.03 -0.12 -0.04 0.95 0.80 2d6fA1 ARG 222 H -0.02 0.05 -0.85 -0.55 8.46 7.10 2d6fA1 ARG 222 HA -0.02 0.11 0.16 -0.75 4.34 3.84 2d6fA1 ARG 222 HB2 -0.02 0.08 -0.02 -0.04 1.90 1.90 2d6fA1 ARG 222 HB3 -0.02 -0.07 -0.12 -0.04 1.80 1.54 2d6fA1 ARG 222 HG2 -0.02 0.26 -0.10 -0.04 1.67 1.77 2d6fA1 ARG 222 HG3 -0.02 0.28 -0.17 -0.04 1.67 1.71 2d6fA1 ARG 222 HD2 -0.02 -0.19 -0.30 -0.04 3.22 2.68 2d6fA1 ARG 222 HD3 -0.02 -0.00 -0.06 -0.04 3.22 3.10 2d6fA1 ALA 223 H -0.02 0.76 -0.27 -0.55 8.40 8.32 2d6fA1 ALA 223 HA -0.04 -0.11 0.26 -0.75 4.34 3.70 2d6fA1 ALA 223 HB3 -0.03 -0.00 -0.02 -0.04 1.41 1.32 2d6fA1 ALA 224 H -0.02 0.74 -0.29 -0.55 8.40 8.29 2d6fA1 ALA 224 HA -0.02 -0.07 0.15 -0.75 4.34 3.66 2d6fA1 ALA 224 HB3 -0.01 -0.02 -0.16 -0.04 1.41 1.17 2d6fA1 THR 225 H -0.01 0.45 -0.86 -0.55 8.28 7.31 2d6fA1 THR 225 HA -0.00 0.11 0.70 -0.75 4.39 4.44 2d6fA1 THR 225 HB -0.00 -0.10 0.03 -0.04 4.32 4.21 2d6fA1 THR 225 HG23 -0.01 0.07 -0.15 -0.04 1.22 1.09 2d6fA1 SER 226 H -0.02 0.30 0.03 -0.55 8.46 8.23 2d6fA1 SER 226 HA -0.01 -0.05 0.34 -0.75 4.49 4.02 2d6fA1 SER 226 HB2 -0.06 -0.26 0.14 -0.04 3.95 3.73 2d6fA1 SER 226 HB3 -0.04 -0.06 0.13 -0.04 3.93 3.92 2d6fA1 GLU 227 H 0.00 -0.00 0.13 -0.55 8.60 8.18 2d6fA1 GLU 227 HA 0.05 0.27 0.57 -0.75 4.29 4.43 2d6fA1 GLU 227 HB2 0.07 -0.02 0.12 -0.04 2.09 2.21 2d6fA1 GLU 227 HB3 0.21 -0.02 -0.03 -0.04 1.99 2.10 2d6fA1 GLU 227 HG2 0.08 -0.04 0.07 -0.04 2.34 2.41 2d6fA1 GLU 227 HG3 0.10 -0.14 0.17 -0.04 2.34 2.43 2d6fA1 ILE 228 H -0.08 -0.06 -0.26 -0.55 8.25 7.30 2d6fA1 ILE 228 HA 0.02 0.09 0.31 -0.75 4.18 3.84 2d6fA1 ILE 228 HB -0.15 0.00 -0.02 -0.04 1.89 1.68 2d6fA1 ILE 228 HG12 -1.30 0.06 -0.14 -0.04 1.49 0.07 2d6fA1 ILE 228 HG13 -0.35 -0.11 -0.03 -0.04 1.21 0.68 2d6fA1 ILE 228 HG23 -0.20 -0.03 -0.23 -0.04 0.93 0.43 2d6fA1 ILE 228 HD13 -0.31 -0.02 -0.12 -0.04 0.88 0.38 2d6fA1 ALA 229 H 0.15 0.67 0.12 -0.55 8.40 8.80 2d6fA1 ALA 229 HA 0.03 0.09 0.68 -0.75 4.34 4.38 2d6fA1 ALA 229 HB3 0.05 0.12 -0.25 -0.04 1.41 1.29 2d6fA1 GLU 230 H 0.01 0.27 -0.11 -0.55 8.60 8.23 2d6fA1 GLU 230 HA 0.01 0.19 0.59 -0.75 4.29 4.33 2d6fA1 GLU 230 HB2 -0.02 -0.00 -0.02 -0.04 2.09 2.01 2d6fA1 GLU 230 HB3 0.00 0.08 0.13 -0.04 1.99 2.16 2d6fA1 GLU 230 HG2 0.05 0.01 -0.65 -0.04 2.34 1.72 2d6fA1 GLU 230 HG3 -0.00 -0.06 -0.23 -0.04 2.34 2.01 2d6fA1 VAL 231 H -0.03 0.19 0.13 -0.55 8.24 7.98 2d6fA1 VAL 231 HA 0.05 0.25 0.65 -0.75 4.13 4.33 2d6fA1 VAL 231 HB -0.09 -0.05 0.06 -0.04 2.12 1.99 2d6fA1 VAL 231 HG13 0.16 -0.02 -0.07 -0.04 0.97 1.00 2d6fA1 VAL 231 HG23 0.01 0.01 -0.23 -0.04 0.95 0.71 2d6fA1 THR 232 H 0.11 0.67 0.49 -0.55 8.28 9.01 2d6fA1 THR 232 HA -0.04 -0.03 0.94 -0.75 4.39 4.51 2d6fA1 THR 232 HB -0.02 -0.05 -0.03 -0.04 4.32 4.18 2d6fA1 THR 232 HG23 -0.04 -0.03 -0.41 -0.04 1.22 0.70 2d6fA1 VAL 233 H -0.00 0.60 0.22 -0.55 8.24 8.51 2d6fA1 VAL 233 HA 0.01 0.25 0.95 -0.75 4.13 4.59 2d6fA1 VAL 233 HB -0.10 -0.05 -0.03 -0.04 2.12 1.90 2d6fA1 VAL 233 HG13 -0.48 -0.01 -0.28 -0.04 0.97 0.15 2d6fA1 VAL 233 HG23 -0.26 -0.01 -0.29 -0.04 0.95 0.36 2d6fA1 CYS 234 H 0.02 0.63 0.20 -0.55 8.50 8.80 2d6fA1 CYS 234 HA -0.00 0.37 1.04 -0.75 4.58 5.24 2d6fA1 CYS 234 HB2 -0.01 -0.03 -0.11 -0.04 2.97 2.77 2d6fA1 CYS 234 HB3 0.01 0.03 0.08 -0.04 2.97 3.05 2d6fA1 MET 235 H 0.09 0.47 0.24 -0.55 8.47 8.73 2d6fA1 MET 235 HA 0.13 0.10 0.72 -0.75 4.52 4.71 2d6fA1 MET 235 HB2 0.26 0.07 -0.05 -0.04 2.15 2.39 2d6fA1 MET 235 HB3 0.24 -0.03 0.14 -0.04 2.03 2.35 2d6fA1 MET 235 HG2 0.02 -0.03 -0.81 -0.04 2.63 1.76 2d6fA1 MET 235 HG3 0.12 -0.08 -0.20 -0.04 2.56 2.36 2d6fA1 MET 235 HE3 0.26 -0.04 -0.13 -0.04 2.10 2.14 2d6fA1 HIS 236 H 0.31 0.07 0.20 -0.55 8.41 8.44 2d6fA1 HIS 236 HA -0.01 0.17 0.53 -0.75 4.63 4.57 2d6fA1 HIS 236 HB2 0.04 0.12 0.15 -0.04 3.26 3.54 2d6fA1 HIS 236 HB3 0.00 0.15 -0.08 -0.04 3.20 3.23 2d6fA1 HIS 236 HD2 -0.01 0.19 -0.09 -0.04 6.97 7.01 2d6fA1 HIS 236 HE1 0.01 -0.01 0.13 -0.04 7.75 7.83 2d6fA1 ALA 237 H -0.14 0.40 0.28 -0.55 8.40 8.39 2d6fA1 ALA 237 HA -0.06 0.22 0.78 -0.75 4.34 4.53 2d6fA1 ALA 237 HB3 -0.67 -0.03 -0.09 -0.04 1.41 0.58 2d6fA1 THR 238 H 0.01 0.25 0.11 -0.55 8.28 8.10 2d6fA1 THR 238 HA 0.01 0.21 0.59 -0.75 4.39 4.44 2d6fA1 THR 238 HB -0.00 -0.05 0.21 -0.04 4.32 4.43 2d6fA1 THR 238 HG23 -0.04 0.04 -0.23 -0.04 1.22 0.94 2d6fA1 MET 239 H 0.01 0.19 0.15 -0.55 8.47 8.28 2d6fA1 MET 239 HA 0.04 0.05 0.60 -0.75 4.52 4.45 2d6fA1 MET 239 HB2 -0.00 0.05 0.05 -0.04 2.15 2.21 2d6fA1 MET 239 HB3 -0.00 0.03 0.14 -0.04 2.03 2.16 2d6fA1 MET 239 HG2 -0.04 -0.14 0.03 -0.04 2.63 2.43 2d6fA1 MET 239 HG3 -0.03 -0.00 0.04 -0.04 2.56 2.54 2d6fA1 MET 239 HE3 -0.02 0.02 0.01 -0.04 2.10 2.07 2d6fA1 ASP 240 H 0.03 -0.07 -0.23 -0.55 8.40 7.58 2d6fA1 ASP 240 HA 0.03 0.14 0.51 -0.75 4.63 4.57 2d6fA1 ASP 240 HB2 -0.01 -0.07 0.03 -0.04 2.71 2.62 2d6fA1 ASP 240 HB3 -0.01 0.06 -0.01 -0.04 2.70 2.71 2d6fA1 ASP 241 H 0.03 0.18 0.08 -0.55 8.40 8.14 2d6fA1 ASP 241 HA 0.03 0.16 0.68 -0.75 4.63 4.74 2d6fA1 ASP 241 HB2 0.04 -0.02 0.20 -0.04 2.71 2.89 2d6fA1 ASP 241 HB3 0.04 0.04 0.23 -0.04 2.70 2.97 2d6fA1 LEU 242 H -0.10 0.16 -0.44 -0.55 8.37 7.45 2d6fA1 LEU 242 HA -0.06 0.27 1.02 -0.75 4.35 4.83 2d6fA1 LEU 242 HB2 -0.06 -0.11 0.04 -0.04 1.64 1.47 2d6fA1 LEU 242 HB3 -0.05 0.06 -0.04 -0.04 1.64 1.57 2d6fA1 LEU 242 HG -0.02 -0.15 -0.51 -0.04 1.64 0.90 2d6fA1 LEU 242 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 2d6fA1 LEU 242 HD23 -0.02 0.04 -0.02 -0.04 0.89 0.84 2d6fA1 SER 243 H -0.14 -0.02 0.12 -0.55 8.46 7.88 2d6fA1 SER 243 HA -0.13 0.43 1.13 -0.75 4.49 5.16 2d6fA1 SER 243 HB2 -0.14 -0.11 0.02 -0.04 3.95 3.67 2d6fA1 SER 243 HB3 -0.14 0.07 0.08 -0.04 3.93 3.90 2d6fA1 CYS 244 H -0.13 0.57 0.31 -0.55 8.50 8.70 2d6fA1 CYS 244 HA -0.15 0.11 0.79 -0.75 4.58 4.58 2d6fA1 CYS 244 HB2 -0.08 0.06 -0.13 -0.04 2.97 2.77 2d6fA1 CYS 244 HB3 -0.05 0.01 -0.22 -0.04 2.97 2.67 2d6fA1 HIS 245 H -0.04 0.58 0.21 -0.55 8.41 8.61 2d6fA1 HIS 245 HA -0.16 0.28 1.11 -0.75 4.63 5.11 2d6fA1 HIS 245 HB2 -0.24 0.08 0.12 -0.04 3.26 3.18 2d6fA1 HIS 245 HB3 -0.64 -0.04 -0.02 -0.04 3.20 2.45 2d6fA1 HIS 245 HD2 0.09 0.08 0.10 -0.04 6.97 7.20 2d6fA1 HIS 245 HE1 -0.03 -0.01 -0.03 -0.04 7.75 7.64 2d6fA1 LEU 246 H -0.12 0.39 0.19 -0.55 8.37 8.28 2d6fA1 LEU 246 HA -0.11 0.21 0.75 -0.75 4.35 4.44 2d6fA1 LEU 246 HB2 -0.09 -0.01 -0.10 -0.04 1.64 1.40 2d6fA1 LEU 246 HB3 -0.12 -0.16 0.07 -0.04 1.64 1.39 2d6fA1 LEU 246 HG -0.07 0.05 -0.27 -0.04 1.64 1.30 2d6fA1 LEU 246 HD13 -0.05 0.02 -0.19 -0.04 0.93 0.68 2d6fA1 LEU 246 HD23 -0.11 0.01 -0.18 -0.04 0.89 0.58 2d6fA1 HIS 247 H -0.04 1.01 0.27 -0.55 8.41 9.10 2d6fA1 HIS 247 HA -0.06 0.01 0.85 -0.75 4.63 4.67 2d6fA1 HIS 247 HB2 -0.08 -0.02 0.03 -0.04 3.26 3.15 2d6fA1 HIS 247 HB3 -0.06 0.08 -0.20 -0.04 3.20 2.98 2d6fA1 HIS 247 HD2 0.01 -0.01 -0.18 -0.04 6.97 6.76 2d6fA1 HIS 247 HE1 0.05 -0.02 0.04 -0.04 7.75 7.77 2d6fA1 ARG 248 H 0.00 0.16 0.09 -0.55 8.46 8.16 2d6fA1 ARG 248 HA -0.04 0.13 0.46 -0.75 4.34 4.14 2d6fA1 ARG 248 HB2 -0.04 0.03 0.07 -0.04 1.90 1.92 2d6fA1 ARG 248 HB3 -0.04 -0.01 0.10 -0.04 1.80 1.81 2d6fA1 ARG 248 HG2 -0.08 -0.17 -0.30 -0.04 1.67 1.09 2d6fA1 ARG 248 HG3 -0.06 0.09 -0.02 -0.04 1.67 1.63 2d6fA1 ARG 248 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.12 2d6fA1 ARG 248 HD3 -0.04 0.12 0.03 -0.04 3.22 3.29 2d6fA1 GLY 249 H -0.08 0.60 0.38 -0.55 8.43 8.78 2d6fA1 GLY 249 HA2 -0.17 -0.09 0.12 -0.51 4.01 3.37 2d6fA1 GLY 249 HA3 -0.19 0.19 0.10 -0.51 4.01 3.61 2d6fA1 VAL 250 H -0.19 0.19 -0.29 -0.55 8.24 7.40 2d6fA1 VAL 250 HA -0.29 0.09 0.53 -0.75 4.13 3.71 2d6fA1 VAL 250 HB -0.20 -0.06 0.10 -0.04 2.12 1.91 2d6fA1 VAL 250 HG13 -0.49 0.01 -0.04 -0.04 0.97 0.41 2d6fA1 VAL 250 HG23 -0.11 -0.02 -0.55 -0.04 0.95 0.23 2d6fA1 LYS 251 H -0.12 0.45 -0.74 -0.55 8.42 7.46 2d6fA1 LYS 251 HA -0.08 0.08 0.66 -0.75 4.32 4.23 2d6fA1 LYS 251 HB2 -0.07 0.03 -0.05 -0.04 1.87 1.74 2d6fA1 LYS 251 HB3 -0.09 -0.17 0.08 -0.04 1.79 1.57 2d6fA1 LYS 251 HG2 -0.08 0.15 -0.60 -0.04 1.46 0.90 2d6fA1 LYS 251 HG3 -0.07 0.03 -0.18 -0.04 1.46 1.20 2d6fA1 LYS 251 HD2 -0.11 -0.18 -0.20 -0.04 1.69 1.15 2d6fA1 LYS 251 HD3 -0.07 -0.04 0.12 -0.04 1.68 1.65 2d6fA1 LYS 251 HE2 -0.03 0.23 -0.16 -0.04 2.99 2.99 2d6fA1 LYS 251 HE3 -0.05 -0.02 -0.13 -0.04 2.99 2.75 2d6fA1 VAL 252 H -0.09 0.34 0.03 -0.55 8.24 7.97 2d6fA1 VAL 252 HA -0.12 0.24 0.83 -0.75 4.13 4.32 2d6fA1 VAL 252 HB -0.09 -0.04 -0.18 -0.04 2.12 1.76 2d6fA1 VAL 252 HG13 -0.23 -0.03 -0.22 -0.04 0.97 0.45 2d6fA1 VAL 252 HG23 -0.07 0.00 -0.50 -0.04 0.95 0.34 2d6fA1 ARG 253 H -0.03 0.38 0.16 -0.55 8.46 8.41 2d6fA1 ARG 253 HA -0.33 0.03 0.54 -0.75 4.34 3.83 2d6fA1 ARG 253 HB2 -0.08 0.04 -0.20 -0.04 1.90 1.61 2d6fA1 ARG 253 HB3 -0.15 0.02 -0.21 -0.04 1.80 1.42 2d6fA1 ARG 253 HG2 -0.04 -0.07 0.09 -0.04 1.67 1.61 2d6fA1 ARG 253 HG3 -0.01 0.10 -0.06 -0.04 1.67 1.66 2d6fA1 ARG 253 HD2 0.03 -0.08 -0.02 -0.04 3.22 3.11 2d6fA1 ARG 253 HD3 -0.01 0.02 -0.07 -0.04 3.22 3.12 2d6fA1 LYS 254 H -1.09 0.17 0.02 -0.55 8.42 6.96 2d6fA1 LYS 254 HA -1.20 0.03 0.34 -0.75 4.32 2.73 2d6fA1 LYS 254 HB2 -0.53 -0.03 0.06 -0.04 1.87 1.33 2d6fA1 LYS 254 HB3 -0.30 0.06 0.16 -0.04 1.79 1.67 2d6fA1 LYS 254 HG2 -1.48 -0.06 -0.15 -0.04 1.46 -0.27 2d6fA1 LYS 254 HG3 -0.26 -0.02 -0.27 -0.04 1.46 0.87 2d6fA1 LYS 254 HD2 -0.26 0.03 -0.16 -0.04 1.69 1.26 2d6fA1 LYS 254 HD3 -0.30 0.00 -0.12 -0.04 1.68 1.22 2d6fA1 LYS 254 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.87 2d6fA1 LYS 254 HE3 -0.07 0.11 -0.03 -0.04 2.99 2.96 2d6fA1 MET 255 H -0.29 0.55 0.28 -0.55 8.47 8.47 2d6fA1 MET 255 HA -0.11 0.07 0.43 -0.75 4.52 4.15 2d6fA1 MET 255 HB2 -0.08 0.23 0.18 -0.04 2.15 2.44 2d6fA1 MET 255 HB3 -0.04 -0.07 0.11 -0.04 2.03 2.00 2d6fA1 MET 255 HG2 -0.11 0.08 0.00 -0.04 2.63 2.57 2d6fA1 MET 255 HG3 -0.05 0.01 0.01 -0.04 2.56 2.49 2d6fA1 MET 255 HE3 -0.01 -0.00 0.05 -0.04 2.10 2.10 2d6fA1 HIS 256 H -0.13 0.14 -0.21 -0.55 8.41 7.67 2d6fA1 HIS 256 HA -0.08 0.22 0.87 -0.75 4.63 4.89 2d6fA1 HIS 256 HB2 -0.07 0.16 -0.19 -0.04 3.26 3.11 2d6fA1 HIS 256 HB3 -0.09 -0.04 -0.07 -0.04 3.20 2.96 2d6fA1 HIS 256 HD2 -0.04 0.19 0.08 -0.04 6.97 7.15 2d6fA1 HIS 256 HE1 -0.03 0.09 0.04 -0.04 7.75 7.80 2d6fA1 THR 257 H -0.85 0.16 0.13 -0.55 8.28 7.17 2d6fA1 THR 257 HA -0.16 0.14 0.39 -0.75 4.39 4.02 2d6fA1 THR 257 HB -0.35 -0.06 0.09 -0.04 4.32 3.96 2d6fA1 THR 257 HG23 -0.09 0.01 -0.05 -0.04 1.22 1.05 2d6fA1 SER 258 H 0.10 -0.16 -0.09 -0.55 8.46 7.76 2d6fA1 SER 258 HA 0.02 0.25 0.79 -0.75 4.49 4.80 2d6fA1 SER 258 HB2 0.03 0.00 -0.01 -0.04 3.95 3.93 2d6fA1 SER 258 HB3 -0.00 0.08 -0.22 -0.04 3.93 3.74 2d6fA1 ARG 259 H 0.84 -0.07 0.03 -0.55 8.46 8.70 2d6fA1 ARG 259 HA -0.00 0.07 0.33 -0.75 4.34 3.98 2d6fA1 ARG 259 HB2 -0.39 0.01 -0.01 -0.04 1.90 1.47 2d6fA1 ARG 259 HB3 -0.15 -0.10 -0.14 -0.04 1.80 1.37 2d6fA1 ARG 259 HG2 -0.16 0.01 0.02 -0.04 1.67 1.50 2d6fA1 ARG 259 HG3 -0.16 -0.01 0.04 -0.04 1.67 1.50 2d6fA1 ARG 259 HD2 -0.99 0.00 0.01 -0.04 3.22 2.20 2d6fA1 ARG 259 HD3 -0.84 0.04 -0.05 -0.04 3.22 2.33 2d6fA1 ARG 260 H -0.04 0.15 0.15 -0.55 8.46 8.16 2d6fA1 ARG 260 HA -0.07 0.01 0.47 -0.75 4.34 3.99 2d6fA1 ARG 260 HB2 -0.09 -0.02 0.20 -0.04 1.90 1.96 2d6fA1 ARG 260 HB3 -0.05 0.15 0.03 -0.04 1.80 1.89 2d6fA1 ARG 260 HG2 -0.95 0.02 0.10 -0.04 1.67 0.80 2d6fA1 ARG 260 HG3 -0.34 -0.15 0.16 -0.04 1.67 1.30 2d6fA1 ARG 260 HD2 -0.13 0.16 0.03 -0.04 3.22 3.24 2d6fA1 ARG 260 HD3 -0.44 0.02 0.04 -0.04 3.22 2.79 2d6fA1 ASP 261 H -0.02 -0.02 -0.45 -0.55 8.40 7.36 2d6fA1 ASP 261 HA 0.11 0.38 0.51 -0.75 4.63 4.87 2d6fA1 ASP 261 HB2 0.05 0.20 -0.18 -0.04 2.71 2.74 2d6fA1 ASP 261 HB3 0.05 -0.09 -0.50 -0.04 2.70 2.11 2d6fA1 THR 262 H 0.01 0.36 -0.75 -0.55 8.28 7.35 2d6fA1 THR 262 HA -0.03 -0.03 0.16 -0.75 4.39 3.74 2d6fA1 THR 262 HB -0.02 0.18 -0.12 -0.04 4.32 4.32 2d6fA1 THR 262 HG23 -0.23 0.01 -0.13 -0.04 1.22 0.82 2d6fA1 PHE 263 H 0.12 0.10 -0.28 -0.55 8.34 7.73 2d6fA1 PHE 263 HA -0.14 0.16 0.64 -0.75 4.62 4.53 2d6fA1 PHE 263 HB2 0.02 0.00 -0.02 -0.04 3.15 3.11 2d6fA1 PHE 263 HB3 -0.21 0.03 -0.21 -0.04 3.06 2.63 2d6fA1 PHE 263 HD2 -0.09 0.02 -0.27 -0.04 7.28 6.90 2d6fA1 PHE 263 HE2 -0.07 -0.08 -0.21 -0.04 7.38 6.97 2d6fA1 PHE 263 HZ 0.10 0.10 -0.10 -0.04 7.32 7.37 2d6fA1 ARG 264 H -0.10 0.40 0.36 -0.55 8.46 8.57 2d6fA1 ARG 264 HA -0.05 0.16 0.91 -0.75 4.34 4.60 2d6fA1 ARG 264 HB2 -0.06 -0.05 0.10 -0.04 1.90 1.85 2d6fA1 ARG 264 HB3 -0.03 0.13 0.00 -0.04 1.80 1.87 2d6fA1 ARG 264 HG2 -0.01 0.09 -0.44 -0.04 1.67 1.27 2d6fA1 ARG 264 HG3 -0.03 -0.05 -0.05 -0.04 1.67 1.50 2d6fA1 ARG 264 HD2 0.02 0.02 0.05 -0.04 3.22 3.27 2d6fA1 ARG 264 HD3 0.08 0.06 0.00 -0.04 3.22 3.33 2d6fA1 SER 265 H 0.02 0.10 0.14 -0.55 8.46 8.18 2d6fA1 SER 265 HA -0.10 0.20 0.60 -0.75 4.49 4.44 2d6fA1 SER 265 HB2 0.02 -0.05 0.04 -0.04 3.95 3.92 2d6fA1 SER 265 HB3 -0.06 0.14 -0.39 -0.04 3.93 3.57 2d6fA1 MET 266 H -0.09 0.27 -0.01 -0.55 8.47 8.10 2d6fA1 MET 266 HA -0.04 0.21 0.84 -0.75 4.52 4.77 2d6fA1 MET 266 HB2 -0.06 -0.06 0.08 -0.04 2.15 2.07 2d6fA1 MET 266 HB3 -0.02 0.05 0.00 -0.04 2.03 2.02 2d6fA1 MET 266 HG2 -0.06 -0.02 -0.23 -0.04 2.63 2.28 2d6fA1 MET 266 HG3 -0.02 -0.04 -0.11 -0.04 2.56 2.35 2d6fA1 MET 266 HE3 0.02 -0.02 -0.06 -0.04 2.10 2.00 2d6fA1 ASN 267 H -0.09 0.14 0.10 -0.55 8.53 8.13 2d6fA1 ASN 267 HA -0.19 0.22 0.85 -0.75 4.76 4.89 2d6fA1 ASN 267 HB2 -0.05 0.10 0.28 -0.04 2.88 3.17 2d6fA1 ASN 267 HB3 -0.02 -0.05 0.26 -0.04 2.79 2.94 2d6fA1 ASN 267 HD21 0.02 0.21 0.18 -0.04 7.03 7.39 2d6fA1 ASN 267 HD22 -0.01 -0.06 0.09 -0.04 7.74 7.72 2d6fA1 ALA 268 H -0.42 0.66 -0.67 -0.55 8.40 7.43 2d6fA1 ALA 268 HA -1.10 -0.00 0.36 -0.75 4.34 2.85 2d6fA1 ALA 268 HB3 -0.18 0.04 -0.04 -0.04 1.41 1.19 2d6fA1 LEU 269 H -0.09 0.13 0.11 -0.55 8.37 7.98 2d6fA1 LEU 269 HA -0.06 0.24 0.86 -0.75 4.35 4.64 2d6fA1 LEU 269 HB2 0.04 -0.04 0.01 -0.04 1.64 1.61 2d6fA1 LEU 269 HB3 -0.02 0.07 0.08 -0.04 1.64 1.73 2d6fA1 LEU 269 HG 0.29 -0.10 -0.21 -0.04 1.64 1.58 2d6fA1 LEU 269 HD13 0.09 -0.01 -0.05 -0.04 0.93 0.91 2d6fA1 LEU 269 HD23 0.08 0.07 -0.05 -0.04 0.89 0.95 2d6fA1 PRO 270 HA -0.10 0.02 0.54 -0.51 4.44 4.39 2d6fA1 PRO 270 HB2 -0.47 0.01 0.09 -0.04 2.28 1.87 2d6fA1 PRO 270 HB3 -0.51 -0.00 0.08 -0.04 2.02 1.55 2d6fA1 PRO 270 HG2 -0.96 0.06 0.12 -0.04 2.03 1.20 2d6fA1 PRO 270 HG3 -0.13 0.00 0.11 -0.04 2.03 1.97 2d6fA1 PRO 270 HD2 -0.20 0.09 0.21 -0.04 3.68 3.74 2d6fA1 PRO 270 HD3 -0.10 0.19 0.26 -0.04 3.65 3.95 2d6fA1 LEU 271 H -0.11 0.40 0.41 -0.55 8.37 8.52 2d6fA1 LEU 271 HA -0.06 0.04 0.49 -0.75 4.35 4.06 2d6fA1 LEU 271 HB2 -0.12 0.08 0.02 -0.04 1.64 1.59 2d6fA1 LEU 271 HB3 -0.15 -0.00 -0.01 -0.04 1.64 1.44 2d6fA1 LEU 271 HG -0.05 -0.12 0.09 -0.04 1.64 1.52 2d6fA1 LEU 271 HD13 -0.07 0.00 -0.20 -0.04 0.93 0.62 2d6fA1 LEU 271 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 2d6fA1 ALA 272 H -0.13 0.24 0.03 -0.55 8.40 7.99 2d6fA1 ALA 272 HA -0.06 -0.15 0.51 -0.75 4.34 3.89 2d6fA1 ALA 272 HB3 -0.10 0.01 -0.03 -0.04 1.41 1.25 2d6fA1 GLU 273 H -0.02 -0.02 0.12 -0.55 8.60 8.13 2d6fA1 GLU 273 HA 0.07 0.30 1.00 -0.75 4.29 4.90 2d6fA1 GLU 273 HB2 0.04 0.01 -0.05 -0.04 2.09 2.05 2d6fA1 GLU 273 HB3 0.00 -0.03 0.18 -0.04 1.99 2.10 2d6fA1 GLU 273 HG2 -0.01 0.02 -0.09 -0.04 2.34 2.22 2d6fA1 GLU 273 HG3 -0.01 0.07 0.02 -0.04 2.34 2.37 2d6fA1 VAL 274 H -0.04 0.66 0.24 -0.55 8.24 8.55 2d6fA1 VAL 274 HA -0.04 0.28 1.11 -0.75 4.13 4.73 2d6fA1 VAL 274 HB -0.05 -0.06 -0.12 -0.04 2.12 1.85 2d6fA1 VAL 274 HG13 -0.04 0.08 -0.17 -0.04 0.97 0.81 2d6fA1 VAL 274 HG23 -0.05 -0.03 -0.22 -0.04 0.95 0.61 2d6fA1 THR 275 H -0.04 0.62 0.37 -0.55 8.28 8.68 2d6fA1 THR 275 HA -0.05 0.17 0.75 -0.75 4.39 4.50 2d6fA1 THR 275 HB -0.03 0.11 0.06 -0.04 4.32 4.41 2d6fA1 THR 275 HG23 -0.03 -0.30 -0.07 -0.04 1.22 0.78 2d6fA1 PRO 276 HA -0.02 0.32 0.41 -0.51 4.44 4.64 2d6fA1 PRO 276 HB2 -0.02 -0.00 -0.01 -0.04 2.28 2.21 2d6fA1 PRO 276 HB3 -0.02 0.04 0.06 -0.04 2.02 2.07 2d6fA1 PRO 276 HG2 -0.02 0.01 0.02 -0.04 2.03 1.99 2d6fA1 PRO 276 HG3 -0.03 0.04 -0.09 -0.04 2.03 1.92 2d6fA1 PRO 276 HD2 -0.03 0.09 0.16 -0.04 3.68 3.86 2d6fA1 PRO 276 HD3 -0.05 0.14 0.17 -0.04 3.65 3.87 2d6fA1 ASP 277 H -0.02 -0.12 -0.74 -0.55 8.40 6.96 2d6fA1 ASP 277 HA -0.01 0.26 0.84 -0.75 4.63 4.96 2d6fA1 ASP 277 HB2 -0.02 -0.05 -0.03 -0.04 2.71 2.57 2d6fA1 ASP 277 HB3 -0.01 0.01 0.02 -0.04 2.70 2.68 2d6fA1 GLY 278 H -0.02 0.25 0.12 -0.55 8.43 8.23 2d6fA1 GLY 278 HA2 -0.02 0.13 0.42 -0.51 4.01 4.04 2d6fA1 GLY 278 HA3 -0.02 0.05 0.36 -0.51 4.01 3.89 2d6fA1 ILE 279 H -0.02 0.26 0.22 -0.55 8.25 8.17 2d6fA1 ILE 279 HA -0.03 0.30 1.00 -0.75 4.18 4.69 2d6fA1 ILE 279 HB -0.04 0.07 -0.11 -0.04 1.89 1.77 2d6fA1 ILE 279 HG12 -0.06 -0.37 0.01 -0.04 1.49 1.03 2d6fA1 ILE 279 HG13 -0.05 -0.04 -0.11 -0.04 1.21 0.96 2d6fA1 ILE 279 HG23 -0.03 0.02 -0.00 -0.04 0.93 0.87 2d6fA1 ILE 279 HD13 -0.09 0.03 -0.05 -0.04 0.88 0.72 2d6fA1 LYS 280 H -0.03 -0.01 0.25 -0.55 8.42 8.08 2d6fA1 LYS 280 HA -0.01 0.31 1.01 -0.75 4.32 4.87 2d6fA1 LYS 280 HB2 -0.01 0.07 -0.04 -0.04 1.87 1.84 2d6fA1 LYS 280 HB3 -0.01 -0.15 0.10 -0.04 1.79 1.69 2d6fA1 LYS 280 HG2 -0.00 0.07 0.14 -0.04 1.46 1.63 2d6fA1 LYS 280 HG3 -0.00 0.04 0.06 -0.04 1.46 1.52 2d6fA1 LYS 280 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.62 2d6fA1 LYS 280 HD3 0.01 -0.05 -0.04 -0.04 1.68 1.55 2d6fA1 LYS 280 HE2 0.01 0.04 -0.01 -0.04 2.99 2.98 2d6fA1 LYS 280 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2d6fA1 ILE 281 H -0.05 -0.05 0.05 -0.55 8.25 7.65 2d6fA1 ILE 281 HA -0.08 0.05 0.60 -0.75 4.18 3.99 2d6fA1 ILE 281 HB -0.00 0.01 -0.13 -0.04 1.89 1.73 2d6fA1 ILE 281 HG12 -0.22 0.02 0.01 -0.04 1.49 1.26 2d6fA1 ILE 281 HG13 -0.08 -0.13 -0.03 -0.04 1.21 0.93 2d6fA1 ILE 281 HG23 0.03 0.02 -0.03 -0.04 0.93 0.91 2d6fA1 ILE 281 HD13 -0.07 -0.00 -0.04 -0.04 0.88 0.72 2d6fA1 LEU 282 H -0.04 -0.06 0.03 -0.55 8.37 7.75 2d6fA1 LEU 282 HA 0.00 0.10 0.50 -0.75 4.35 4.19 2d6fA1 LEU 282 HB2 -0.03 0.15 -0.03 -0.04 1.64 1.69 2d6fA1 LEU 282 HB3 -0.01 -0.05 -0.02 -0.04 1.64 1.52 2d6fA1 LEU 282 HG -0.04 -0.24 -0.21 -0.04 1.64 1.11 2d6fA1 LEU 282 HD13 -0.06 0.03 -0.12 -0.04 0.93 0.74 2d6fA1 LEU 282 HD23 0.00 0.04 -0.17 -0.04 0.89 0.73 2d6fA1 GLU 283 H -0.02 0.22 0.10 -0.55 8.60 8.35 2d6fA1 GLU 283 HA 0.04 -0.00 0.47 -0.75 4.29 4.05 2d6fA1 GLU 283 HB2 -0.00 0.04 0.11 -0.04 2.09 2.20 2d6fA1 GLU 283 HB3 0.04 0.02 -0.03 -0.04 1.99 1.97 2d6fA1 GLU 283 HG2 0.05 -0.02 0.06 -0.04 2.34 2.39 2d6fA1 GLU 283 HG3 0.04 0.04 0.01 -0.04 2.34 2.39 2d6fA1 GLU 284 H 0.08 0.02 0.16 -0.55 8.60 8.31 2d6fA1 GLU 284 HA 0.21 0.31 0.93 -0.75 4.29 4.99 2d6fA1 GLU 284 HB2 0.05 -0.06 0.06 -0.04 2.09 2.09 2d6fA1 GLU 284 HB3 0.04 -0.03 0.11 -0.04 1.99 2.07 2d6fA1 GLU 284 HG2 0.05 0.20 -0.27 -0.04 2.34 2.29 2d6fA1 GLU 284 HG3 0.04 -0.08 -0.01 -0.04 2.34 2.25 2d6fA1 ASN 285 H 0.11 0.03 -0.00 -0.55 8.53 8.12 2d6fA1 ASN 285 HA -0.06 0.22 0.90 -0.75 4.76 5.07 2d6fA1 ASN 285 HB2 0.01 -0.00 0.01 -0.04 2.88 2.85 2d6fA1 ASN 285 HB3 0.04 -0.05 0.19 -0.04 2.79 2.93 2d6fA1 ASN 285 HD21 0.00 0.01 -0.14 -0.04 7.03 6.86 2d6fA1 ASN 285 HD22 0.03 -0.01 -0.23 -0.04 7.74 7.49 2d6fA1 TYR 286 H -0.38 0.33 0.00 -0.55 8.29 7.69 2d6fA1 TYR 286 HA -0.01 0.14 0.61 -0.75 4.56 4.55 2d6fA1 TYR 286 HB2 -0.01 0.02 -0.07 -0.04 3.06 2.96 2d6fA1 TYR 286 HB3 -0.01 -0.01 -0.32 -0.04 2.98 2.60 2d6fA1 TYR 286 HD2 -0.01 0.08 -0.61 -0.04 7.15 6.58 2d6fA1 TYR 286 HE2 -0.00 0.10 -0.31 -0.04 6.85 6.60 2d6fA1 ARG 287 H 0.13 0.13 0.04 -0.55 8.46 8.21 2d6fA1 ARG 287 HA -0.01 -0.03 0.46 -0.75 4.34 4.01 2d6fA1 ARG 287 HB2 0.07 -0.02 0.11 -0.04 1.90 2.02 2d6fA1 ARG 287 HB3 0.04 0.23 0.08 -0.04 1.80 2.11 2d6fA1 ARG 287 HG2 0.02 -0.10 0.02 -0.04 1.67 1.57 2d6fA1 ARG 287 HG3 0.03 -0.04 0.07 -0.04 1.67 1.69 2d6fA1 ARG 287 HD2 0.02 0.02 0.02 -0.04 3.22 3.24 2d6fA1 ARG 287 HD3 0.01 -0.03 0.04 -0.04 3.22 3.20 2d6fA1 LYS 288 H -0.07 0.01 0.23 -0.55 8.42 8.04 2d6fA1 LYS 288 HA 0.11 0.10 0.35 -0.75 4.32 4.12 2d6fA1 LYS 288 HB2 -0.04 -0.04 0.14 -0.04 1.87 1.88 2d6fA1 LYS 288 HB3 -0.00 -0.23 0.24 -0.04 1.79 1.75 2d6fA1 LYS 288 HG2 -0.08 -0.05 0.09 -0.04 1.46 1.37 2d6fA1 LYS 288 HG3 -0.19 0.03 0.05 -0.04 1.46 1.31 2d6fA1 LYS 288 HD2 -0.26 0.15 0.19 -0.04 1.69 1.73 2d6fA1 LYS 288 HD3 -0.14 -0.05 0.09 -0.04 1.68 1.54 2d6fA1 LYS 288 HE2 -0.26 -0.04 0.08 -0.04 2.99 2.73 2d6fA1 LYS 288 HE3 -0.21 -0.04 0.05 -0.04 2.99 2.74 2d6fA1 ARG 289 H 0.05 -0.06 0.18 -0.55 8.46 8.07 2d6fA1 ARG 289 HA 0.05 0.34 0.53 -0.75 4.34 4.51 2d6fA1 ARG 289 HB2 0.04 -0.15 0.30 -0.04 1.90 2.05 2d6fA1 ARG 289 HB3 0.03 -0.25 0.35 -0.04 1.80 1.88 2d6fA1 ARG 289 HG2 0.05 0.08 0.10 -0.04 1.67 1.86 2d6fA1 ARG 289 HG3 0.03 -0.09 0.12 -0.04 1.67 1.69 2d6fA1 ARG 289 HD2 0.02 -0.18 0.11 -0.04 3.22 3.13 2d6fA1 ARG 289 HD3 0.03 0.53 0.24 -0.04 3.22 3.98 2d6fA1 GLY 290 H 0.02 0.04 0.20 -0.55 8.43 8.14 2d6fA1 GLY 290 HA2 0.02 0.12 0.43 -0.51 4.01 4.07 2d6fA1 GLY 290 HA3 0.02 -0.07 0.36 -0.51 4.01 3.81 2d6fA1 SER 291 H 0.01 -0.08 -0.53 -0.55 8.46 7.32 2d6fA1 SER 291 HA 0.01 -0.08 0.26 -0.75 4.49 3.92 2d6fA1 SER 291 HB2 -0.00 -0.05 -0.00 -0.04 3.95 3.85 2d6fA1 SER 291 HB3 -0.01 -0.13 0.00 -0.04 3.93 3.75 2d6fA1 ASP 292 H 0.02 0.41 -0.44 -0.55 8.40 7.84 2d6fA1 ASP 292 HA 0.02 0.06 0.90 -0.75 4.63 4.85 2d6fA1 ASP 292 HB2 0.03 0.36 0.03 -0.04 2.71 3.08 2d6fA1 ASP 292 HB3 0.03 -0.18 -0.50 -0.04 2.70 2.01 2d6fA1 GLU 293 H 0.03 0.15 0.08 -0.55 8.60 8.30 2d6fA1 GLU 293 HA 0.03 0.17 0.86 -0.75 4.29 4.60 2d6fA1 GLU 293 HB2 0.03 -0.05 0.10 -0.04 2.09 2.13 2d6fA1 GLU 293 HB3 0.03 0.02 -0.06 -0.04 1.99 1.94 2d6fA1 GLU 293 HG2 0.02 0.04 -0.18 -0.04 2.34 2.18 2d6fA1 GLU 293 HG3 0.02 -0.06 -0.03 -0.04 2.34 2.22 2d6fA1 LEU 294 H 0.06 0.14 0.07 -0.55 8.37 8.10 2d6fA1 LEU 294 HA 0.06 0.27 0.36 -0.75 4.35 4.28 2d6fA1 LEU 294 HB2 0.11 0.03 0.14 -0.04 1.64 1.88 2d6fA1 LEU 294 HB3 0.12 -0.07 0.19 -0.04 1.64 1.85 2d6fA1 LEU 294 HG 0.31 -0.09 -0.13 -0.04 1.64 1.69 2d6fA1 LEU 294 HD13 0.16 0.03 -0.07 -0.04 0.93 1.01 2d6fA1 LEU 294 HD23 0.30 0.02 -0.05 -0.04 0.89 1.11 2d6fA1 GLU 295 H 0.01 0.24 0.40 -0.55 8.60 8.71 2d6fA1 GLU 295 HA -0.06 0.12 0.89 -0.75 4.29 4.49 2d6fA1 GLU 295 HB2 0.02 0.02 0.15 -0.04 2.09 2.24 2d6fA1 GLU 295 HB3 0.01 -0.05 0.04 -0.04 1.99 1.95 2d6fA1 GLU 295 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 2d6fA1 GLU 295 HG3 0.02 0.12 -0.13 -0.04 2.34 2.31 2d6fA1 LEU 296 H -0.11 0.12 0.08 -0.55 8.37 7.92 2d6fA1 LEU 296 HA -0.02 0.44 0.91 -0.75 4.35 4.92 2d6fA1 LEU 296 HB2 -0.40 0.10 -0.14 -0.04 1.64 1.16 2d6fA1 LEU 296 HB3 -0.49 -0.07 0.07 -0.04 1.64 1.11 2d6fA1 LEU 296 HG -0.00 -0.11 -0.47 -0.04 1.64 1.01 2d6fA1 LEU 296 HD13 0.06 0.04 -0.24 -0.04 0.93 0.75 2d6fA1 LEU 296 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.71 2d6fA1 SER 297 H 0.16 0.61 0.16 -0.55 8.46 8.85 2d6fA1 SER 297 HA 0.07 0.06 0.82 -0.75 4.49 4.69 2d6fA1 SER 297 HB2 0.14 0.00 0.14 -0.04 3.95 4.19 2d6fA1 SER 297 HB3 0.18 -0.03 0.10 -0.04 3.93 4.13 2d6fA1 ASP 298 H 0.07 0.30 -0.03 -0.55 8.40 8.19 2d6fA1 ASP 298 HA 0.19 0.13 0.43 -0.75 4.63 4.63 2d6fA1 ASP 298 HB2 0.11 -0.09 0.08 -0.04 2.71 2.76 2d6fA1 ASP 298 HB3 0.10 0.02 -0.08 -0.04 2.70 2.70 2d6fA1 ARG 299 H 0.05 0.08 -0.48 -0.55 8.46 7.56 2d6fA1 ARG 299 HA 0.03 0.01 0.66 -0.75 4.34 4.29 2d6fA1 ARG 299 HB2 -0.09 0.03 0.09 -0.04 1.90 1.88 2d6fA1 ARG 299 HB3 -0.07 0.18 0.04 -0.04 1.80 1.91 2d6fA1 ARG 299 HG2 -0.01 -0.06 -0.03 -0.04 1.67 1.53 2d6fA1 ARG 299 HG3 -0.03 -0.06 0.01 -0.04 1.67 1.55 2d6fA1 ARG 299 HD2 -0.04 0.00 0.01 -0.04 3.22 3.15 2d6fA1 ARG 299 HD3 -0.03 -0.08 0.00 -0.04 3.22 3.07 2d6fA1 VAL 300 H 0.04 0.15 0.18 -0.55 8.24 8.06 2d6fA1 VAL 300 HA 0.09 0.31 0.75 -0.75 4.13 4.53 2d6fA1 VAL 300 HB 0.13 -0.10 -0.09 -0.04 2.12 2.02 2d6fA1 VAL 300 HG13 0.26 -0.04 -0.48 -0.04 0.97 0.66 2d6fA1 VAL 300 HG23 0.34 0.01 -0.44 -0.04 0.95 0.83 2d6fA1 GLU 301 H 0.05 0.75 0.05 -0.55 8.60 8.90 2d6fA1 GLU 301 HA 0.00 0.04 0.66 -0.75 4.29 4.24 2d6fA1 GLU 301 HB2 -0.01 0.26 -0.25 -0.04 2.09 2.05 2d6fA1 GLU 301 HB3 0.02 0.06 0.05 -0.04 1.99 2.08 2d6fA1 GLU 301 HG2 0.04 0.04 -0.04 -0.04 2.34 2.34 2d6fA1 GLU 301 HG3 0.02 -0.28 -0.06 -0.04 2.34 1.98 2d6fA1 GLU 302 H -0.00 0.24 0.13 -0.55 8.60 8.42 2d6fA1 GLU 302 HA -0.00 0.04 0.31 -0.75 4.29 3.88 2d6fA1 GLU 302 HB2 -0.04 0.03 -0.02 -0.04 2.09 2.02 2d6fA1 GLU 302 HB3 -0.10 -0.13 0.10 -0.04 1.99 1.82 2d6fA1 GLU 302 HG2 -0.03 0.17 0.11 -0.04 2.34 2.55 2d6fA1 GLU 302 HG3 -0.04 0.03 0.12 -0.04 2.34 2.42 2d6fA1 ARG 303 H 0.05 0.00 -0.51 -0.55 8.46 7.45 2d6fA1 ARG 303 HA 0.22 0.19 1.09 -0.75 4.34 5.09 2d6fA1 ARG 303 HB2 -0.12 0.02 0.02 -0.04 1.90 1.77 2d6fA1 ARG 303 HB3 -0.05 -0.02 -0.05 -0.04 1.80 1.64 2d6fA1 ARG 303 HG2 0.02 -0.02 0.16 -0.04 1.67 1.79 2d6fA1 ARG 303 HG3 -0.02 -0.04 0.22 -0.04 1.67 1.78 2d6fA1 ARG 303 HD2 -0.11 0.18 0.07 -0.04 3.22 3.32 2d6fA1 ARG 303 HD3 -0.09 -0.06 0.01 -0.04 3.22 3.04 2d6fA1 VAL 304 H 0.38 0.28 -0.00 -0.55 8.24 8.35 2d6fA1 VAL 304 HA 0.27 0.13 0.83 -0.75 4.13 4.61 2d6fA1 VAL 304 HB 0.21 -0.03 -0.07 -0.04 2.12 2.19 2d6fA1 VAL 304 HG13 0.19 -0.00 -0.38 -0.04 0.97 0.74 2d6fA1 VAL 304 HG23 0.08 0.00 -0.39 -0.04 0.95 0.60 2d6fA1 ALA 305 H 0.06 0.68 0.22 -0.55 8.40 8.81 2d6fA1 ALA 305 HA -0.19 0.02 0.47 -0.75 4.34 3.89 2d6fA1 ALA 305 HB3 -0.49 -0.01 0.11 -0.04 1.41 0.98 2d6fA1 PHE 306 H 0.02 0.18 0.03 -0.55 8.34 8.03 2d6fA1 PHE 306 HA 0.03 0.29 0.77 -0.75 4.62 4.95 2d6fA1 PHE 306 HB2 -0.35 0.09 -0.12 -0.04 3.15 2.73 2d6fA1 PHE 306 HB3 -0.26 -0.04 0.17 -0.04 3.06 2.89 2d6fA1 PHE 306 HD2 -0.18 0.17 -0.08 -0.04 7.28 7.15 2d6fA1 PHE 306 HE2 0.15 -0.03 -0.20 -0.04 7.38 7.26 2d6fA1 PHE 306 HZ 0.08 -0.14 -0.27 -0.04 7.32 6.95 2d6fA1 ILE 307 H 0.10 0.43 0.02 -0.55 8.25 8.24 2d6fA1 ILE 307 HA -0.09 0.17 1.03 -0.75 4.18 4.54 2d6fA1 ILE 307 HB -0.04 -0.02 -0.02 -0.04 1.89 1.76 2d6fA1 ILE 307 HG12 -0.14 0.05 -0.15 -0.04 1.49 1.21 2d6fA1 ILE 307 HG13 -0.24 -0.12 -0.28 -0.04 1.21 0.53 2d6fA1 ILE 307 HG23 -0.02 -0.01 -0.28 -0.04 0.93 0.58 2d6fA1 ILE 307 HD13 -0.29 0.01 -0.17 -0.04 0.88 0.39 2d6fA1 LYS 308 H -0.08 0.19 0.16 -0.55 8.42 8.14 2d6fA1 LYS 308 HA -0.02 0.03 0.73 -0.75 4.32 4.31 2d6fA1 LYS 308 HB2 -0.15 -0.01 0.10 -0.04 1.87 1.77 2d6fA1 LYS 308 HB3 0.01 -0.04 0.14 -0.04 1.79 1.86 2d6fA1 LYS 308 HG2 0.06 0.30 -0.01 -0.04 1.46 1.77 2d6fA1 LYS 308 HG3 -0.01 -0.03 0.10 -0.04 1.46 1.48 2d6fA1 LYS 308 HD2 -0.05 -0.03 0.02 -0.04 1.69 1.58 2d6fA1 LYS 308 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 2d6fA1 LYS 308 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.90 2d6fA1 LYS 308 HE3 0.03 0.05 0.02 -0.04 2.99 3.05 2d6fA1 SER 309 H 0.03 0.62 0.23 -0.55 8.46 8.81 2d6fA1 SER 309 HA -0.09 0.03 0.51 -0.75 4.49 4.18 2d6fA1 SER 309 HB2 0.01 0.01 -0.03 -0.04 3.95 3.91 2d6fA1 SER 309 HB3 0.03 -0.01 0.11 -0.04 3.93 4.02 2d6fA1 TYR 310 H -0.21 0.19 0.21 -0.55 8.29 7.93 2d6fA1 TYR 310 HA 0.00 0.08 0.37 -0.75 4.56 4.25 2d6fA1 TYR 310 HB2 -0.01 0.05 0.09 -0.04 3.06 3.15 2d6fA1 TYR 310 HB3 -0.01 0.24 -0.06 -0.04 2.98 3.11 2d6fA1 TYR 310 HD2 -0.02 0.25 -0.47 -0.04 7.15 6.87 2d6fA1 TYR 310 HE2 -0.02 0.04 -0.17 -0.04 6.85 6.66 2d6fA1 PRO 311 HA 0.04 -0.03 0.54 -0.51 4.44 4.48 2d6fA1 PRO 311 HB2 0.08 0.06 0.16 -0.04 2.28 2.54 2d6fA1 PRO 311 HB3 0.04 0.03 0.11 -0.04 2.02 2.16 2d6fA1 PRO 311 HG2 0.05 0.08 0.10 -0.04 2.03 2.22 2d6fA1 PRO 311 HG3 0.05 0.00 0.08 -0.04 2.03 2.13 2d6fA1 PRO 311 HD2 0.15 0.15 0.20 -0.04 3.68 4.14 2d6fA1 PRO 311 HD3 0.12 0.12 0.20 -0.04 3.65 4.06 2d6fA1 GLY 312 H -0.01 0.11 0.26 -0.55 8.43 8.25 2d6fA1 GLY 312 HA2 0.03 -0.01 0.34 -0.51 4.01 3.86 2d6fA1 GLY 312 HA3 0.13 0.21 0.81 -0.51 4.01 4.65 2d6fA1 ILE 313 H -0.45 0.37 -0.16 -0.55 8.25 7.46 2d6fA1 ILE 313 HA -0.48 0.02 0.33 -0.75 4.18 3.29 2d6fA1 ILE 313 HB -1.38 0.02 0.14 -0.04 1.89 0.62 2d6fA1 ILE 313 HG12 -0.20 0.03 -0.15 -0.04 1.49 1.12 2d6fA1 ILE 313 HG13 -0.37 0.00 0.06 -0.04 1.21 0.86 2d6fA1 ILE 313 HG23 -0.24 -0.01 0.01 -0.04 0.93 0.65 2d6fA1 ILE 313 HD13 -0.20 0.04 -0.06 -0.04 0.88 0.62 2d6fA1 SER 314 H -0.07 0.10 0.21 -0.55 8.46 8.15 2d6fA1 SER 314 HA -0.03 0.29 1.00 -0.75 4.49 5.00 2d6fA1 SER 314 HB2 0.00 0.16 0.07 -0.04 3.95 4.15 2d6fA1 SER 314 HB3 0.01 -0.05 0.13 -0.04 3.93 3.98 2d6fA1 PRO 315 HA 0.02 0.07 0.38 -0.51 4.44 4.39 2d6fA1 PRO 315 HB2 0.03 0.02 0.06 -0.04 2.28 2.35 2d6fA1 PRO 315 HB3 0.02 0.04 0.10 -0.04 2.02 2.15 2d6fA1 PRO 315 HG2 0.01 0.10 0.08 -0.04 2.03 2.18 2d6fA1 PRO 315 HG3 0.00 0.09 -0.09 -0.04 2.03 1.99 2d6fA1 PRO 315 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 2d6fA1 PRO 315 HD3 -0.01 0.21 0.20 -0.04 3.65 4.02 2d6fA1 ASP 316 H 0.04 0.14 -0.31 -0.55 8.40 7.73 2d6fA1 ASP 316 HA 0.10 0.05 0.31 -0.75 4.63 4.32 2d6fA1 ASP 316 HB2 0.05 -0.01 -0.01 -0.04 2.71 2.70 2d6fA1 ASP 316 HB3 0.08 0.06 -0.01 -0.04 2.70 2.79 2d6fA1 ILE 317 H 0.07 0.41 -0.30 -0.55 8.25 7.88 2d6fA1 ILE 317 HA 0.18 0.08 0.42 -0.75 4.18 4.10 2d6fA1 ILE 317 HB 0.08 0.02 0.04 -0.04 1.89 2.00 2d6fA1 ILE 317 HG12 0.04 0.00 0.01 -0.04 1.49 1.50 2d6fA1 ILE 317 HG13 0.04 0.02 0.12 -0.04 1.21 1.34 2d6fA1 ILE 317 HG23 0.20 0.01 -0.05 -0.04 0.93 1.04 2d6fA1 ILE 317 HD13 0.06 0.01 0.03 -0.04 0.88 0.93 2d6fA1 ILE 318 H 0.10 0.20 -0.08 -0.55 8.25 7.92 2d6fA1 ILE 318 HA 0.14 0.05 0.29 -0.75 4.18 3.90 2d6fA1 ILE 318 HB 0.07 0.04 0.09 -0.04 1.89 2.05 2d6fA1 ILE 318 HG12 0.03 -0.03 0.02 -0.04 1.49 1.46 2d6fA1 ILE 318 HG13 0.02 -0.01 -0.05 -0.04 1.21 1.13 2d6fA1 ILE 318 HG23 0.05 0.01 -0.16 -0.04 0.93 0.79 2d6fA1 ILE 318 HD13 -0.00 -0.00 -0.13 -0.04 0.88 0.71 2d6fA1 LYS 319 H 0.13 0.48 -0.14 -0.55 8.42 8.34 2d6fA1 LYS 319 HA 0.09 0.08 0.35 -0.75 4.32 4.08 2d6fA1 LYS 319 HB2 0.08 -0.04 -0.01 -0.04 1.87 1.87 2d6fA1 LYS 319 HB3 0.12 0.02 0.06 -0.04 1.79 1.95 2d6fA1 LYS 319 HG2 0.04 -0.02 -0.09 -0.04 1.46 1.35 2d6fA1 LYS 319 HG3 0.05 0.02 -0.02 -0.04 1.46 1.47 2d6fA1 LYS 319 HD2 0.03 0.03 -0.05 -0.04 1.69 1.67 2d6fA1 LYS 319 HD3 0.05 -0.05 -0.05 -0.04 1.68 1.60 2d6fA1 LYS 319 HE2 0.09 -0.03 -0.04 -0.04 2.99 2.97 2d6fA1 LYS 319 HE3 0.05 0.02 -0.13 -0.04 2.99 2.88 2d6fA1 TRP 320 H 0.29 0.66 -0.02 -0.55 7.97 8.35 2d6fA1 TRP 320 HA 0.03 -0.04 0.31 -0.75 4.62 4.16 2d6fA1 TRP 320 HB2 0.01 0.03 0.16 -0.04 3.23 3.39 2d6fA1 TRP 320 HB3 -0.01 0.13 0.11 -0.04 3.23 3.42 2d6fA1 TRP 320 HD1 -0.00 -0.03 0.02 -0.04 7.22 7.16 2d6fA1 TRP 320 HE1 -0.01 -0.01 -0.02 -0.04 10.20 10.12 2d6fA1 TRP 320 HE3 -0.71 0.06 -0.21 -0.04 7.59 6.70 2d6fA1 TRP 320 HZ2 -0.02 -0.01 -0.02 -0.04 7.44 7.36 2d6fA1 TRP 320 HZ3 -0.17 -0.00 -0.07 -0.04 7.13 6.85 2d6fA1 TRP 320 HH2 0.03 0.01 -0.03 -0.04 7.19 7.15 2d6fA1 HIS 321 H 0.39 0.39 -0.62 -0.55 8.41 8.03 2d6fA1 HIS 321 HA 0.20 -0.02 0.42 -0.75 4.63 4.48 2d6fA1 HIS 321 HB2 0.10 0.23 0.15 -0.04 3.26 3.70 2d6fA1 HIS 321 HB3 -0.02 -0.01 -0.04 -0.04 3.20 3.08 2d6fA1 HIS 321 HD2 0.22 0.30 -0.09 -0.04 6.97 7.35 2d6fA1 HIS 321 HE1 -0.12 -0.01 -0.04 -0.04 7.75 7.54 2d6fA1 LEU 322 H 0.13 0.44 0.09 -0.55 8.37 8.49 2d6fA1 LEU 322 HA 0.09 0.14 0.45 -0.75 4.35 4.27 2d6fA1 LEU 322 HB2 0.05 -0.04 0.21 -0.04 1.64 1.83 2d6fA1 LEU 322 HB3 0.03 -0.00 -0.00 -0.04 1.64 1.62 2d6fA1 LEU 322 HG 0.09 0.04 -0.00 -0.04 1.64 1.72 2d6fA1 LEU 322 HD13 0.05 -0.03 -0.12 -0.04 0.93 0.79 2d6fA1 LEU 322 HD23 0.06 0.03 -0.03 -0.04 0.89 0.91 2d6fA1 ASP 323 H -0.06 0.61 -0.07 -0.55 8.40 8.33 2d6fA1 ASP 323 HA -0.09 0.02 0.31 -0.75 4.63 4.12 2d6fA1 ASP 323 HB2 -0.23 0.08 0.01 -0.04 2.71 2.53 2d6fA1 ASP 323 HB3 -0.17 -0.04 -0.07 -0.04 2.70 2.39 2d6fA1 GLU 324 H -0.41 0.46 -0.34 -0.55 8.60 7.76 2d6fA1 GLU 324 HA -0.41 -0.00 0.47 -0.75 4.29 3.59 2d6fA1 GLU 324 HB2 -1.17 0.25 0.17 -0.04 2.09 1.30 2d6fA1 GLU 324 HB3 -0.68 -0.03 -0.03 -0.04 1.99 1.22 2d6fA1 GLU 324 HG2 -1.15 -0.08 0.01 -0.04 2.34 1.08 2d6fA1 GLU 324 HG3 -0.46 -0.02 0.09 -0.04 2.34 1.90 2d6fA1 GLY 325 H -0.15 0.49 -0.62 -0.55 8.43 7.61 2d6fA1 GLY 325 HA2 -0.09 0.07 0.26 -0.51 4.01 3.75 2d6fA1 GLY 325 HA3 -0.15 0.01 0.53 -0.51 4.01 3.88 2d6fA1 TYR 326 H 0.05 0.43 0.05 -0.55 8.29 8.26 2d6fA1 TYR 326 HA 0.02 -0.00 0.51 -0.75 4.56 4.34 2d6fA1 TYR 326 HB2 0.07 0.21 -0.02 -0.04 3.06 3.28 2d6fA1 TYR 326 HB3 0.10 -0.02 -0.04 -0.04 2.98 2.98 2d6fA1 TYR 326 HD2 0.04 0.12 -0.11 -0.04 7.15 7.15 2d6fA1 TYR 326 HE2 0.03 -0.03 -0.10 -0.04 6.85 6.70 2d6fA1 ARG 327 H 0.11 0.23 0.27 -0.55 8.46 8.51 2d6fA1 ARG 327 HA 0.04 0.16 0.56 -0.75 4.34 4.34 2d6fA1 ARG 327 HB2 0.04 0.01 0.12 -0.04 1.90 2.03 2d6fA1 ARG 327 HB3 0.01 0.02 0.20 -0.04 1.80 1.99 2d6fA1 ARG 327 HG2 0.00 0.04 0.19 -0.04 1.67 1.86 2d6fA1 ARG 327 HG3 -0.00 -0.05 0.12 -0.04 1.67 1.70 2d6fA1 ARG 327 HD2 -0.03 -0.07 0.06 -0.04 3.22 3.14 2d6fA1 ARG 327 HD3 -0.02 0.00 0.09 -0.04 3.22 3.25 2d6fA1 GLY 328 H 0.17 0.08 -0.05 -0.55 8.43 8.08 2d6fA1 GLY 328 HA2 0.06 0.30 0.67 -0.51 4.01 4.54 2d6fA1 GLY 328 HA3 0.07 -0.02 0.26 -0.51 4.01 3.82 2d6fA1 ILE 329 H 0.05 0.66 0.24 -0.55 8.25 8.66 2d6fA1 ILE 329 HA 0.04 0.14 0.89 -0.75 4.18 4.49 2d6fA1 ILE 329 HB 0.03 -0.00 0.04 -0.04 1.89 1.92 2d6fA1 ILE 329 HG12 -0.02 0.02 -0.21 -0.04 1.49 1.24 2d6fA1 ILE 329 HG13 0.05 0.07 -0.59 -0.04 1.21 0.70 2d6fA1 ILE 329 HG23 -0.04 -0.05 -0.22 -0.04 0.93 0.58 2d6fA1 ILE 329 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.72 2d6fA1 VAL 330 H 0.13 0.66 0.12 -0.55 8.24 8.59 2d6fA1 VAL 330 HA 0.08 0.17 0.97 -0.75 4.13 4.60 2d6fA1 VAL 330 HB 0.13 -0.02 0.11 -0.04 2.12 2.30 2d6fA1 VAL 330 HG13 0.06 -0.01 -0.32 -0.04 0.97 0.66 2d6fA1 VAL 330 HG23 0.04 0.01 -0.30 -0.04 0.95 0.66 2d6fA1 ILE 331 H 0.08 0.85 0.26 -0.55 8.25 8.90 2d6fA1 ILE 331 HA 0.09 0.24 0.76 -0.75 4.18 4.52 2d6fA1 ILE 331 HB 0.05 0.02 0.08 -0.04 1.89 2.00 2d6fA1 ILE 331 HG12 0.02 -0.04 -0.14 -0.04 1.49 1.29 2d6fA1 ILE 331 HG13 0.04 0.02 -0.20 -0.04 1.21 1.03 2d6fA1 ILE 331 HG23 0.03 -0.03 -0.22 -0.04 0.93 0.67 2d6fA1 ILE 331 HD13 0.03 -0.01 -0.17 -0.04 0.88 0.69 2d6fA1 GLU 332 H 0.08 0.69 0.30 -0.55 8.60 9.11 2d6fA1 GLU 332 HA 0.13 0.16 0.68 -0.75 4.29 4.50 2d6fA1 GLU 332 HB2 0.18 0.04 -0.15 -0.04 2.09 2.11 2d6fA1 GLU 332 HB3 0.01 -0.14 0.23 -0.04 1.99 2.06 2d6fA1 GLU 332 HG2 0.05 -0.04 -0.07 -0.04 2.34 2.24 2d6fA1 GLU 332 HG3 0.11 0.05 -0.30 -0.04 2.34 2.15 2d6fA1 GLY 333 H 0.05 0.57 0.06 -0.55 8.43 8.57 2d6fA1 GLY 333 HA2 0.04 -0.01 0.56 -0.51 4.01 4.09 2d6fA1 GLY 333 HA3 0.04 0.21 0.38 -0.51 4.01 4.13 2d6fA1 THR 334 H 0.07 0.36 0.14 -0.55 8.28 8.30 2d6fA1 THR 334 HA 0.05 0.08 0.61 -0.75 4.39 4.38 2d6fA1 THR 334 HB 0.08 0.04 0.02 -0.04 4.32 4.41 2d6fA1 THR 334 HG23 0.05 0.02 -0.06 -0.04 1.22 1.19 2d6fA1 GLY 335 H 0.04 0.14 0.14 -0.55 8.43 8.21 2d6fA1 GLY 335 HA2 0.01 -0.02 0.32 -0.51 4.01 3.81 2d6fA1 GLY 335 HA3 0.03 0.12 0.29 -0.51 4.01 3.95 2d6fA1 LEU 336 H -0.03 0.17 0.00 -0.55 8.37 7.96 2d6fA1 LEU 336 HA -0.06 0.09 0.34 -0.75 4.35 3.96 2d6fA1 LEU 336 HB2 0.01 0.28 -0.03 -0.04 1.64 1.86 2d6fA1 LEU 336 HB3 -0.16 -0.02 0.03 -0.04 1.64 1.45 2d6fA1 LEU 336 HG 0.08 -0.02 -0.11 -0.04 1.64 1.55 2d6fA1 LEU 336 HD13 0.10 0.02 0.04 -0.04 0.93 1.04 2d6fA1 LEU 336 HD23 -0.03 -0.02 0.11 -0.04 0.89 0.91 2d6fA1 GLY 337 H -0.15 0.40 -0.74 -0.55 8.43 7.39 2d6fA1 GLY 337 HA2 -0.07 0.01 -0.05 -0.51 4.01 3.39 2d6fA1 GLY 337 HA3 -0.13 0.12 0.62 -0.51 4.01 4.11 2d6fA1 HIS 338 H -0.04 0.45 0.09 -0.55 8.41 8.37 2d6fA1 HIS 338 HA 0.03 0.30 0.84 -0.75 4.63 5.05 2d6fA1 HIS 338 HB2 0.01 -0.06 -0.07 -0.04 3.26 3.11 2d6fA1 HIS 338 HB3 0.01 -0.07 -0.01 -0.04 3.20 3.09 2d6fA1 HIS 338 HD2 0.03 0.07 -0.10 -0.04 6.97 6.92 2d6fA1 HIS 338 HE1 0.20 -0.11 -0.14 -0.04 7.75 7.66 2d6fA1 CYS 339 H 0.12 0.42 0.11 -0.55 8.50 8.60 2d6fA1 CYS 339 HA 0.03 0.01 0.42 -0.75 4.58 4.29 2d6fA1 CYS 339 HB2 -0.00 -0.02 0.05 -0.04 2.97 2.96 2d6fA1 CYS 339 HB3 0.03 0.11 -0.21 -0.04 2.97 2.85 2d6fA1 PRO 340 HA -0.02 -0.01 0.41 -0.51 4.44 4.31 2d6fA1 PRO 340 HB2 -0.04 0.00 0.04 -0.04 2.28 2.24 2d6fA1 PRO 340 HB3 -0.03 0.03 0.13 -0.04 2.02 2.11 2d6fA1 PRO 340 HG2 -0.09 0.16 0.12 -0.04 2.03 2.18 2d6fA1 PRO 340 HG3 -0.03 0.03 0.09 -0.04 2.03 2.07 2d6fA1 PRO 340 HD2 -0.05 0.16 0.08 -0.04 3.68 3.83 2d6fA1 PRO 340 HD3 -0.03 0.10 0.20 -0.04 3.65 3.88 2d6fA1 ASP 341 H -0.02 0.14 0.20 -0.55 8.40 8.18 2d6fA1 ASP 341 HA -0.00 0.15 0.44 -0.75 4.63 4.46 2d6fA1 ASP 341 HB2 -0.01 0.07 0.07 -0.04 2.71 2.79 2d6fA1 ASP 341 HB3 -0.02 0.01 0.16 -0.04 2.70 2.81 2d6fA1 THR 342 H -0.01 0.01 -0.34 -0.55 8.28 7.39 2d6fA1 THR 342 HA -0.00 0.13 0.38 -0.75 4.39 4.14 2d6fA1 THR 342 HB -0.01 0.03 0.10 -0.04 4.32 4.41 2d6fA1 THR 342 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.21 2d6fA1 LEU 343 H -0.01 0.50 -0.39 -0.55 8.37 7.93 2d6fA1 LEU 343 HA 0.00 0.07 0.64 -0.75 4.35 4.31 2d6fA1 LEU 343 HB2 -0.00 0.15 -0.10 -0.04 1.64 1.64 2d6fA1 LEU 343 HB3 0.00 -0.02 0.03 -0.04 1.64 1.61 2d6fA1 LEU 343 HG -0.04 -0.01 -0.11 -0.04 1.64 1.45 2d6fA1 LEU 343 HD13 -0.04 -0.00 -0.14 -0.04 0.93 0.70 2d6fA1 LEU 343 HD23 -0.03 -0.01 -0.36 -0.04 0.89 0.45 2d6fA1 ILE 344 H 0.00 0.41 -0.29 -0.55 8.25 7.83 2d6fA1 ILE 344 HA 0.01 0.05 0.29 -0.75 4.18 3.78 2d6fA1 ILE 344 HB 0.00 0.08 0.17 -0.04 1.89 2.11 2d6fA1 ILE 344 HG12 0.01 0.02 0.14 -0.04 1.49 1.62 2d6fA1 ILE 344 HG13 0.00 -0.06 0.04 -0.04 1.21 1.16 2d6fA1 ILE 344 HG23 0.00 0.00 -0.16 -0.04 0.93 0.74 2d6fA1 ILE 344 HD13 0.01 0.02 -0.12 -0.04 0.88 0.75 2d6fA1 PRO 345 HA 0.01 0.07 0.36 -0.51 4.44 4.37 2d6fA1 PRO 345 HB2 0.02 -0.01 0.04 -0.04 2.28 2.28 2d6fA1 PRO 345 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 2d6fA1 PRO 345 HG2 0.01 0.05 0.05 -0.04 2.03 2.10 2d6fA1 PRO 345 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 2d6fA1 PRO 345 HD2 0.01 0.22 -0.18 -0.04 3.68 3.69 2d6fA1 PRO 345 HD3 0.01 0.14 0.12 -0.04 3.65 3.87 2d6fA1 VAL 346 H 0.02 0.13 -0.36 -0.55 8.24 7.49 2d6fA1 VAL 346 HA 0.03 0.02 0.36 -0.75 4.13 3.80 2d6fA1 VAL 346 HB 0.03 0.11 0.02 -0.04 2.12 2.24 2d6fA1 VAL 346 HG13 0.05 0.00 -0.09 -0.04 0.97 0.89 2d6fA1 VAL 346 HG23 0.03 -0.04 0.07 -0.04 0.95 0.97 2d6fA1 ILE 347 H 0.02 0.70 0.01 -0.55 8.25 8.43 2d6fA1 ILE 347 HA 0.04 -0.01 0.36 -0.75 4.18 3.82 2d6fA1 ILE 347 HB 0.02 0.08 0.15 -0.04 1.89 2.10 2d6fA1 ILE 347 HG12 0.03 -0.02 -0.06 -0.04 1.49 1.40 2d6fA1 ILE 347 HG13 0.02 0.04 -0.02 -0.04 1.21 1.20 2d6fA1 ILE 347 HG23 0.03 0.02 -0.18 -0.04 0.93 0.75 2d6fA1 ILE 347 HD13 0.02 -0.04 -0.18 -0.04 0.88 0.65 2d6fA1 GLY 348 H 0.03 0.51 -0.21 -0.55 8.43 8.21 2d6fA1 GLY 348 HA2 0.04 0.26 0.56 -0.51 4.01 4.36 2d6fA1 GLY 348 HA3 0.02 -0.03 0.31 -0.51 4.01 3.81 2d6fA1 GLU 349 H 0.04 0.66 0.06 -0.55 8.60 8.81 2d6fA1 GLU 349 HA 0.04 -0.04 0.36 -0.75 4.29 3.90 2d6fA1 GLU 349 HB2 0.03 0.01 0.14 -0.04 2.09 2.23 2d6fA1 GLU 349 HB3 0.04 0.12 0.14 -0.04 1.99 2.24 2d6fA1 GLU 349 HG2 0.03 0.05 -0.13 -0.04 2.34 2.24 2d6fA1 GLU 349 HG3 0.02 -0.03 0.02 -0.04 2.34 2.31 2d6fA1 ALA 350 H 0.06 0.48 -0.45 -0.55 8.40 7.94 2d6fA1 ALA 350 HA 0.04 -0.02 0.32 -0.75 4.34 3.93 2d6fA1 ALA 350 HB3 0.06 0.07 0.02 -0.04 1.41 1.52 2d6fA1 HIS 351 H 0.14 0.40 -0.22 -0.55 8.41 8.19 2d6fA1 HIS 351 HA 0.01 0.04 0.45 -0.75 4.63 4.38 2d6fA1 HIS 351 HB2 0.01 0.18 0.24 -0.04 3.26 3.66 2d6fA1 HIS 351 HB3 0.01 0.08 0.25 -0.04 3.20 3.50 2d6fA1 HIS 351 HD2 0.01 0.08 0.06 -0.04 6.97 7.07 2d6fA1 HIS 351 HE1 0.00 -0.07 -0.04 -0.04 7.75 7.59 2d6fA1 ASP 352 H 0.11 0.53 -0.01 -0.55 8.40 8.48 2d6fA1 ASP 352 HA 0.03 -0.04 0.36 -0.75 4.63 4.23 2d6fA1 ASP 352 HB2 0.04 0.15 0.12 -0.04 2.71 2.98 2d6fA1 ASP 352 HB3 0.02 -0.08 0.10 -0.04 2.70 2.70 2d6fA1 MET 353 H -0.00 0.30 -1.00 -0.55 8.47 7.22 2d6fA1 MET 353 HA -0.02 0.09 0.87 -0.75 4.52 4.70 2d6fA1 MET 353 HB2 0.00 0.16 0.10 -0.04 2.15 2.37 2d6fA1 MET 353 HB3 -0.01 -0.05 0.15 -0.04 2.03 2.08 2d6fA1 MET 353 HG2 -0.00 -0.08 -0.09 -0.04 2.63 2.42 2d6fA1 MET 353 HG3 0.01 0.33 -0.07 -0.04 2.56 2.80 2d6fA1 MET 353 HE3 -0.01 0.02 -0.03 -0.04 2.10 2.04 2d6fA1 GLY 354 H -0.12 0.73 -0.04 -0.55 8.43 8.45 2d6fA1 GLY 354 HA2 -0.14 -0.08 0.37 -0.51 4.01 3.65 2d6fA1 GLY 354 HA3 -0.07 -0.01 0.47 -0.51 4.01 3.89 2d6fA1 VAL 355 H -0.03 0.45 -0.15 -0.55 8.24 7.96 2d6fA1 VAL 355 HA 0.01 0.34 0.84 -0.75 4.13 4.56 2d6fA1 VAL 355 HB 0.03 -0.02 0.07 -0.04 2.12 2.16 2d6fA1 VAL 355 HG13 0.06 -0.02 -0.45 -0.04 0.97 0.52 2d6fA1 VAL 355 HG23 0.02 0.02 -0.08 -0.04 0.95 0.87 2d6fA1 PRO 356 HA 0.04 0.04 0.45 -0.51 4.44 4.47 2d6fA1 PRO 356 HB2 0.02 -0.06 0.07 -0.04 2.28 2.27 2d6fA1 PRO 356 HB3 0.02 -0.02 0.01 -0.04 2.02 1.98 2d6fA1 PRO 356 HG2 -0.01 -0.00 0.06 -0.04 2.03 2.04 2d6fA1 PRO 356 HG3 -0.01 -0.04 0.02 -0.04 2.03 1.97 2d6fA1 PRO 356 HD2 0.01 0.36 0.42 -0.04 3.68 4.43 2d6fA1 PRO 356 HD3 -0.01 0.48 0.27 -0.04 3.65 4.35 2d6fA1 VAL 357 H 0.06 0.26 0.18 -0.55 8.24 8.18 2d6fA1 VAL 357 HA 0.05 0.29 0.99 -0.75 4.13 4.70 2d6fA1 VAL 357 HB 0.06 0.05 0.06 -0.04 2.12 2.24 2d6fA1 VAL 357 HG13 0.04 -0.06 -0.22 -0.04 0.97 0.69 2d6fA1 VAL 357 HG23 0.05 0.04 -0.21 -0.04 0.95 0.79 2d6fA1 ALA 358 H 0.05 0.67 0.38 -0.55 8.40 8.95 2d6fA1 ALA 358 HA 0.03 0.19 1.08 -0.75 4.34 4.89 2d6fA1 ALA 358 HB3 0.03 0.01 0.03 -0.04 1.41 1.43 2d6fA1 MET 359 H 0.02 0.64 0.25 -0.55 8.47 8.83 2d6fA1 MET 359 HA 0.04 0.14 0.90 -0.75 4.52 4.85 2d6fA1 MET 359 HB2 0.02 0.01 -0.17 -0.04 2.15 1.97 2d6fA1 MET 359 HB3 0.01 -0.02 -0.02 -0.04 2.03 1.95 2d6fA1 MET 359 HG2 -0.01 0.19 -0.10 -0.04 2.63 2.67 2d6fA1 MET 359 HG3 -0.00 -0.07 -0.35 -0.04 2.56 2.10 2d6fA1 MET 359 HE3 0.04 -0.04 -0.33 -0.04 2.10 1.73 2d6fA1 THR 360 H 0.05 0.39 0.29 -0.55 8.28 8.46 2d6fA1 THR 360 HA 0.02 0.14 0.61 -0.75 4.39 4.41 2d6fA1 THR 360 HB 0.06 0.01 0.00 -0.04 4.32 4.36 2d6fA1 THR 360 HG23 0.03 0.03 -0.23 -0.04 1.22 1.01 2d6fA1 SER 361 H 0.03 0.29 0.00 -0.55 8.46 8.23 2d6fA1 SER 361 HA 0.03 0.30 0.80 -0.75 4.49 4.86 2d6fA1 SER 361 HB2 -0.01 -0.05 -0.29 -0.04 3.95 3.55 2d6fA1 SER 361 HB3 0.01 0.16 -0.15 -0.04 3.93 3.90 2d6fA1 GLN 362 H 0.04 0.76 0.21 -0.55 8.47 8.94 2d6fA1 GLN 362 HA 0.05 0.08 0.35 -0.75 4.36 4.09 2d6fA1 GLN 362 HB2 0.04 -0.15 0.03 -0.04 2.15 2.03 2d6fA1 GLN 362 HB3 0.03 0.01 0.02 -0.04 2.02 2.05 2d6fA1 GLN 362 HG2 0.04 0.02 -0.01 -0.04 2.40 2.41 2d6fA1 GLN 362 HG3 0.04 0.44 -0.16 -0.04 2.39 2.67 2d6fA1 GLN 362 HE21 0.07 -0.08 -0.06 -0.04 6.97 6.86 2d6fA1 GLN 362 HE22 0.06 0.01 -0.13 -0.04 7.69 7.59 2d6fA1 CYS 363 H 0.02 -0.06 -0.26 -0.55 8.50 7.66 2d6fA1 CYS 363 HA 0.03 0.06 0.37 -0.75 4.58 4.28 2d6fA1 CYS 363 HB2 -0.00 0.08 -0.17 -0.04 2.97 2.84 2d6fA1 CYS 363 HB3 -0.01 0.11 0.04 -0.04 2.97 3.07 2d6fA1 LEU 364 H 0.03 0.26 -0.74 -0.55 8.37 7.38 2d6fA1 LEU 364 HA 0.04 -0.00 0.28 -0.75 4.35 3.92 2d6fA1 LEU 364 HB2 0.06 0.15 0.49 -0.04 1.64 2.29 2d6fA1 LEU 364 HB3 0.03 -0.09 0.05 -0.04 1.64 1.59 2d6fA1 LEU 364 HG 0.04 0.32 -0.38 -0.04 1.64 1.58 2d6fA1 LEU 364 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.87 2d6fA1 LEU 364 HD23 0.05 -0.04 -0.00 -0.04 0.89 0.86 2d6fA1 ASN 365 H 0.07 0.56 -0.00 -0.55 8.53 8.61 2d6fA1 ASN 365 HA 0.06 0.07 0.43 -0.75 4.76 4.57 2d6fA1 ASN 365 HB2 0.01 -0.05 0.08 -0.04 2.88 2.87 2d6fA1 ASN 365 HB3 0.12 0.02 -0.02 -0.04 2.79 2.87 2d6fA1 ASN 365 HD21 0.15 -0.02 0.04 -0.04 7.03 7.15 2d6fA1 ASN 365 HD22 0.18 0.10 0.01 -0.04 7.74 7.99 2d6fA1 GLY 366 H 0.03 0.17 0.13 -0.55 8.43 8.21 2d6fA1 GLY 366 HA2 -0.02 -0.02 0.26 -0.51 4.01 3.72 2d6fA1 GLY 366 HA3 -0.05 0.15 0.87 -0.51 4.01 4.48 2d6fA1 ARG 367 H -0.02 0.15 0.11 -0.55 8.46 8.15 2d6fA1 ARG 367 HA 0.00 0.28 0.78 -0.75 4.34 4.65 2d6fA1 ARG 367 HB2 0.02 0.03 -0.11 -0.04 1.90 1.79 2d6fA1 ARG 367 HB3 -0.00 -0.08 0.04 -0.04 1.80 1.72 2d6fA1 ARG 367 HG2 -0.01 0.14 -0.45 -0.04 1.67 1.31 2d6fA1 ARG 367 HG3 0.00 -0.08 -0.15 -0.04 1.67 1.40 2d6fA1 ARG 367 HD2 -0.01 -0.07 -0.07 -0.04 3.22 3.03 2d6fA1 ARG 367 HD3 -0.00 0.03 -0.03 -0.04 3.22 3.17 2d6fA1 VAL 368 H -0.01 0.82 0.17 -0.55 8.24 8.67 2d6fA1 VAL 368 HA -0.04 -0.05 0.47 -0.75 4.13 3.75 2d6fA1 VAL 368 HB -0.02 0.02 0.07 -0.04 2.12 2.15 2d6fA1 VAL 368 HG13 -0.05 0.14 -0.20 -0.04 0.97 0.82 2d6fA1 VAL 368 HG23 -0.02 -0.01 -0.28 -0.04 0.95 0.60 2d6fA1 ASN 369 H -0.06 0.40 0.14 -0.55 8.53 8.46 2d6fA1 ASN 369 HA -0.03 0.17 0.76 -0.75 4.76 4.91 2d6fA1 ASN 369 HB2 -0.04 0.13 -0.14 -0.04 2.88 2.79 2d6fA1 ASN 369 HB3 -0.06 -0.08 0.28 -0.04 2.79 2.89 2d6fA1 ASN 369 HD21 -0.04 0.03 0.01 -0.04 7.03 6.99 2d6fA1 ASN 369 HD22 -0.04 0.04 -0.00 -0.04 7.74 7.70 2d6fA1 MET 370 H -0.02 0.24 0.02 -0.55 8.47 8.16 2d6fA1 MET 370 HA 0.00 0.07 0.45 -0.75 4.52 4.29 2d6fA1 MET 370 HB2 -0.00 0.03 0.07 -0.04 2.15 2.21 2d6fA1 MET 370 HB3 0.03 0.11 0.11 -0.04 2.03 2.24 2d6fA1 MET 370 HG2 -0.02 0.10 0.06 -0.04 2.63 2.73 2d6fA1 MET 370 HG3 -0.05 -0.06 0.04 -0.04 2.56 2.44 2d6fA1 MET 370 HE3 0.03 0.02 -0.10 -0.04 2.10 2.00 2d6fA1 ASN 371 H -0.02 0.02 -0.83 -0.55 8.53 7.15 2d6fA1 ASN 371 HA 0.00 0.22 0.71 -0.75 4.76 4.94 2d6fA1 ASN 371 HB2 -0.03 -0.01 -0.05 -0.04 2.88 2.74 2d6fA1 ASN 371 HB3 -0.02 0.03 -0.01 -0.04 2.79 2.76 2d6fA1 ASN 371 HD21 -0.01 0.04 -0.04 -0.04 7.03 6.98 2d6fA1 ASN 371 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.66 2d6fA1 VAL 372 H -0.07 0.20 0.02 -0.55 8.24 7.83 2d6fA1 VAL 372 HA -0.17 0.07 0.35 -0.75 4.13 3.63 2d6fA1 VAL 372 HB -0.34 -0.01 0.17 -0.04 2.12 1.90 2d6fA1 VAL 372 HG13 -0.99 -0.01 -0.14 -0.04 0.97 -0.21 2d6fA1 VAL 372 HG23 -0.16 -0.00 0.08 -0.04 0.95 0.83 2d6fA1 TYR 373 H 0.07 0.08 -0.11 -0.55 8.29 7.78 2d6fA1 TYR 373 HA 0.02 0.30 0.93 -0.75 4.56 5.05 2d6fA1 TYR 373 HB2 0.08 -0.05 -0.03 -0.04 3.06 3.02 2d6fA1 TYR 373 HB3 -0.05 -0.10 0.07 -0.04 2.98 2.87 2d6fA1 TYR 373 HD2 0.17 0.02 -0.03 -0.04 7.15 7.27 2d6fA1 TYR 373 HE2 0.06 0.03 -0.05 -0.04 6.85 6.85 2d6fA1 SER 374 H 0.14 0.18 0.14 -0.55 8.46 8.38 2d6fA1 SER 374 HA 0.05 0.16 0.39 -0.75 4.49 4.34 2d6fA1 SER 374 HB2 0.02 0.06 0.05 -0.04 3.95 4.04 2d6fA1 SER 374 HB3 0.04 0.08 0.16 -0.04 3.93 4.17 2d6fA1 THR 375 H -0.02 0.10 -0.05 -0.55 8.28 7.76 2d6fA1 THR 375 HA 0.00 0.05 0.31 -0.75 4.39 4.00 2d6fA1 THR 375 HB -0.15 0.06 -0.14 -0.04 4.32 4.05 2d6fA1 THR 375 HG23 -0.05 0.01 0.01 -0.04 1.22 1.16 2d6fA1 GLY 376 H 0.19 0.03 -0.63 -0.55 8.43 7.48 2d6fA1 GLY 376 HA2 0.20 0.07 0.43 -0.51 4.01 4.19 2d6fA1 GLY 376 HA3 0.21 0.02 0.21 -0.51 4.01 3.94 2d6fA1 ARG 377 H 0.08 0.40 0.03 -0.55 8.46 8.42 2d6fA1 ARG 377 HA 0.03 0.09 0.49 -0.75 4.34 4.19 2d6fA1 ARG 377 HB2 0.03 -0.04 0.21 -0.04 1.90 2.06 2d6fA1 ARG 377 HB3 0.02 -0.05 0.06 -0.04 1.80 1.78 2d6fA1 ARG 377 HG2 0.02 0.01 0.11 -0.04 1.67 1.78 2d6fA1 ARG 377 HG3 0.05 0.19 -0.11 -0.04 1.67 1.76 2d6fA1 ARG 377 HD2 0.01 -0.06 0.01 -0.04 3.22 3.13 2d6fA1 ARG 377 HD3 0.01 0.13 0.01 -0.04 3.22 3.32 2d6fA1 ARG 378 H 0.03 0.62 -0.04 -0.55 8.46 8.52 2d6fA1 ARG 378 HA 0.01 0.02 0.34 -0.75 4.34 3.95 2d6fA1 ARG 378 HB2 0.01 -0.04 0.04 -0.04 1.90 1.87 2d6fA1 ARG 378 HB3 0.02 0.08 0.05 -0.04 1.80 1.90 2d6fA1 ARG 378 HG2 0.00 -0.06 -0.02 -0.04 1.67 1.56 2d6fA1 ARG 378 HG3 0.01 0.02 -0.13 -0.04 1.67 1.52 2d6fA1 ARG 378 HD2 0.00 0.01 0.04 -0.04 3.22 3.23 2d6fA1 ARG 378 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.15 2d6fA1 LEU 379 H 0.04 0.46 -0.30 -0.55 8.37 8.03 2d6fA1 LEU 379 HA 0.02 -0.02 0.43 -0.75 4.35 4.02 2d6fA1 LEU 379 HB2 0.06 0.17 0.24 -0.04 1.64 2.07 2d6fA1 LEU 379 HB3 0.04 -0.03 -0.08 -0.04 1.64 1.53 2d6fA1 LEU 379 HG 0.05 0.02 0.04 -0.04 1.64 1.71 2d6fA1 LEU 379 HD13 0.08 -0.02 -0.06 -0.04 0.93 0.88 2d6fA1 LEU 379 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79 2d6fA1 LEU 380 H 0.02 0.60 -0.11 -0.55 8.37 8.33 2d6fA1 LEU 380 HA 0.00 0.08 0.48 -0.75 4.35 4.15 2d6fA1 LEU 380 HB2 0.01 0.19 0.29 -0.04 1.64 2.08 2d6fA1 LEU 380 HB3 -0.00 -0.07 0.02 -0.04 1.64 1.55 2d6fA1 LEU 380 HG 0.02 0.12 0.04 -0.04 1.64 1.77 2d6fA1 LEU 380 HD13 0.00 -0.06 -0.15 -0.04 0.93 0.69 2d6fA1 LEU 380 HD23 0.00 -0.03 0.03 -0.04 0.89 0.85 2d6fA1 GLN 381 H -0.00 0.44 -0.22 -0.55 8.47 8.14 2d6fA1 GLN 381 HA -0.03 0.02 0.42 -0.75 4.36 4.01 2d6fA1 GLN 381 HB2 -0.01 -0.04 0.06 -0.04 2.15 2.12 2d6fA1 GLN 381 HB3 -0.01 0.18 0.16 -0.04 2.02 2.31 2d6fA1 GLN 381 HG2 -0.02 -0.01 -0.10 -0.04 2.40 2.23 2d6fA1 GLN 381 HG3 -0.03 -0.01 0.09 -0.04 2.39 2.40 2d6fA1 GLN 381 HE21 -0.00 -0.06 -0.02 -0.04 6.97 6.85 2d6fA1 GLN 381 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 2d6fA1 ALA 382 H -0.03 0.31 -0.44 -0.55 8.40 7.69 2d6fA1 ALA 382 HA -0.08 0.06 0.55 -0.75 4.34 4.12 2d6fA1 ALA 382 HB3 -0.01 -0.02 0.03 -0.04 1.41 1.37 2d6fA1 GLY 383 H -0.09 0.40 -0.63 -0.55 8.43 7.57 2d6fA1 GLY 383 HA2 -0.13 0.01 0.26 -0.51 4.01 3.65 2d6fA1 GLY 383 HA3 -0.25 0.07 0.56 -0.51 4.01 3.88 2d6fA1 VAL 384 H -0.01 0.27 -0.02 -0.55 8.24 7.93 2d6fA1 VAL 384 HA 0.03 0.19 0.52 -0.75 4.13 4.12 2d6fA1 VAL 384 HB 0.02 -0.03 -0.17 -0.04 2.12 1.89 2d6fA1 VAL 384 HG13 0.02 -0.03 -0.35 -0.04 0.97 0.58 2d6fA1 VAL 384 HG23 0.02 -0.01 -0.14 -0.04 0.95 0.79 2d6fA1 ILE 385 H 0.03 0.65 0.42 -0.55 8.25 8.80 2d6fA1 ILE 385 HA 0.02 0.18 0.82 -0.75 4.18 4.44 2d6fA1 ILE 385 HB 0.02 -0.15 0.16 -0.04 1.89 1.88 2d6fA1 ILE 385 HG12 0.04 0.31 0.15 -0.04 1.49 1.94 2d6fA1 ILE 385 HG13 0.02 -0.08 -0.03 -0.04 1.21 1.08 2d6fA1 ILE 385 HG23 0.01 0.04 0.03 -0.04 0.93 0.97 2d6fA1 ILE 385 HD13 0.04 0.01 -0.05 -0.04 0.88 0.84 2d6fA1 PRO 386 HA 0.00 0.02 0.52 -0.51 4.44 4.48 2d6fA1 PRO 386 HB2 -0.01 -0.04 0.02 -0.04 2.28 2.21 2d6fA1 PRO 386 HB3 -0.00 -0.03 0.08 -0.04 2.02 2.03 2d6fA1 PRO 386 HG2 0.00 0.03 0.12 -0.04 2.03 2.14 2d6fA1 PRO 386 HG3 -0.00 0.01 0.08 -0.04 2.03 2.08 2d6fA1 PRO 386 HD2 0.01 0.12 0.27 -0.04 3.68 4.04 2d6fA1 PRO 386 HD3 0.01 0.25 0.20 -0.04 3.65 4.07 2d6fA1 CYS 387 H 0.00 0.26 0.20 -0.55 8.50 8.42 2d6fA1 CYS 387 HA 0.01 0.27 0.89 -0.75 4.58 4.99 2d6fA1 CYS 387 HB2 0.01 0.09 0.17 -0.04 2.97 3.20 2d6fA1 CYS 387 HB3 0.01 -0.07 0.17 -0.04 2.97 3.04 2d6fA1 ASP 388 H 0.00 0.12 -0.24 -0.55 8.40 7.72 2d6fA1 ASP 388 HA 0.00 0.09 0.37 -0.75 4.63 4.33 2d6fA1 ASP 388 HB2 0.01 0.08 -0.02 -0.04 2.71 2.74 2d6fA1 ASP 388 HB3 0.01 0.03 0.16 -0.04 2.70 2.86 2d6fA1 ASP 389 H 0.01 0.12 0.26 -0.55 8.40 8.24 2d6fA1 ASP 389 HA 0.01 0.23 1.18 -0.75 4.63 5.29 2d6fA1 ASP 389 HB2 0.02 0.07 0.22 -0.04 2.71 2.98 2d6fA1 ASP 389 HB3 0.02 -0.13 -0.04 -0.04 2.70 2.52 2d6fA1 MET 390 H 0.01 0.53 0.03 -0.55 8.47 8.50 2d6fA1 MET 390 HA -0.00 0.18 0.67 -0.75 4.52 4.62 2d6fA1 MET 390 HB2 0.01 -0.02 0.01 -0.04 2.15 2.10 2d6fA1 MET 390 HB3 0.01 0.10 0.16 -0.04 2.03 2.26 2d6fA1 MET 390 HG2 0.01 -0.04 -0.19 -0.04 2.63 2.37 2d6fA1 MET 390 HG3 0.02 -0.02 -0.01 -0.04 2.56 2.51 2d6fA1 MET 390 HE3 0.00 0.02 -0.05 -0.04 2.10 2.03 2d6fA1 LEU 391 H -0.02 0.17 0.26 -0.55 8.37 8.24 2d6fA1 LEU 391 HA 0.01 0.17 0.40 -0.75 4.35 4.18 2d6fA1 LEU 391 HB2 -0.04 -0.01 0.13 -0.04 1.64 1.67 2d6fA1 LEU 391 HB3 -0.01 -0.12 0.02 -0.04 1.64 1.49 2d6fA1 LEU 391 HG -0.03 0.08 0.14 -0.04 1.64 1.80 2d6fA1 LEU 391 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.75 2d6fA1 LEU 391 HD23 0.01 0.02 0.02 -0.04 0.89 0.89 2d6fA1 PRO 392 HA 0.08 0.13 0.34 -0.51 4.44 4.48 2d6fA1 PRO 392 HB2 0.36 -0.04 0.03 -0.04 2.28 2.59 2d6fA1 PRO 392 HB3 0.35 0.05 -0.08 -0.04 2.02 2.30 2d6fA1 PRO 392 HG2 0.12 0.07 0.01 -0.04 2.03 2.18 2d6fA1 PRO 392 HG3 0.10 0.03 -0.04 -0.04 2.03 2.08 2d6fA1 PRO 392 HD2 0.08 0.03 0.18 -0.04 3.68 3.93 2d6fA1 PRO 392 HD3 0.05 0.22 0.23 -0.04 3.65 4.11 2d6fA1 GLU 393 H 0.09 0.16 -0.13 -0.55 8.60 8.17 2d6fA1 GLU 393 HA -0.23 0.09 0.30 -0.75 4.29 3.70 2d6fA1 GLU 393 HB2 -1.01 0.02 -0.04 -0.04 2.09 1.02 2d6fA1 GLU 393 HB3 -0.12 0.03 0.05 -0.04 1.99 1.91 2d6fA1 GLU 393 HG2 -0.11 0.00 -0.05 -0.04 2.34 2.13 2d6fA1 GLU 393 HG3 -0.20 -0.00 -0.04 -0.04 2.34 2.06 2d6fA1 VAL 394 H -0.09 0.19 -0.48 -0.55 8.24 7.31 2d6fA1 VAL 394 HA -0.14 0.09 0.58 -0.75 4.13 3.90 2d6fA1 VAL 394 HB -0.16 0.01 0.06 -0.04 2.12 1.99 2d6fA1 VAL 394 HG13 -0.05 0.04 0.06 -0.04 0.97 0.98 2d6fA1 VAL 394 HG23 0.02 0.03 -0.07 -0.04 0.95 0.90 2d6fA1 ALA 395 H -0.04 0.58 -0.12 -0.55 8.40 8.28 2d6fA1 ALA 395 HA -0.00 0.06 0.38 -0.75 4.34 4.03 2d6fA1 ALA 395 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.38 2d6fA1 TYR 396 H -0.14 0.45 -0.31 -0.55 8.29 7.74 2d6fA1 TYR 396 HA -0.17 0.06 0.34 -0.75 4.56 4.04 2d6fA1 TYR 396 HB2 -1.29 -0.02 -0.03 -0.04 3.06 1.68 2d6fA1 TYR 396 HB3 -0.59 0.05 0.08 -0.04 2.98 2.48 2d6fA1 TYR 396 HD2 0.14 0.04 -0.16 -0.04 7.15 7.13 2d6fA1 TYR 396 HE2 0.44 0.15 -0.09 -0.04 6.85 7.31 2d6fA1 VAL 397 H -0.05 0.58 -0.08 -0.55 8.24 8.14 2d6fA1 VAL 397 HA -0.29 -0.01 0.37 -0.75 4.13 3.43 2d6fA1 VAL 397 HB -0.16 0.03 0.14 -0.04 2.12 2.09 2d6fA1 VAL 397 HG13 -0.53 -0.02 -0.19 -0.04 0.97 0.19 2d6fA1 VAL 397 HG23 -0.32 0.09 0.09 -0.04 0.95 0.77 2d6fA1 LYS 398 H 0.03 0.66 -0.43 -0.55 8.42 8.12 2d6fA1 LYS 398 HA -0.16 0.00 0.40 -0.75 4.32 3.81 2d6fA1 LYS 398 HB2 0.07 0.16 0.12 -0.04 1.87 2.18 2d6fA1 LYS 398 HB3 -0.09 0.06 0.08 -0.04 1.79 1.80 2d6fA1 LYS 398 HG2 -0.40 -0.06 -0.04 -0.04 1.46 0.92 2d6fA1 LYS 398 HG3 -1.99 -0.05 0.04 -0.04 1.46 -0.58 2d6fA1 LYS 398 HD2 -0.13 -0.10 0.01 -0.04 1.69 1.42 2d6fA1 LYS 398 HD3 -0.14 0.02 0.02 -0.04 1.68 1.54 2d6fA1 LYS 398 HE2 -0.24 -0.01 -0.00 -0.04 2.99 2.69 2d6fA1 LYS 398 HE3 -0.58 -0.19 0.08 -0.04 2.99 2.25 2d6fA1 MET 399 H -0.07 0.60 -0.15 -0.55 8.47 8.31 2d6fA1 MET 399 HA -0.01 -0.02 0.30 -0.75 4.52 4.04 2d6fA1 MET 399 HB2 -0.01 0.07 0.04 -0.04 2.15 2.21 2d6fA1 MET 399 HB3 -0.06 0.08 0.01 -0.04 2.03 2.02 2d6fA1 MET 399 HG2 0.04 -0.06 -0.20 -0.04 2.63 2.37 2d6fA1 MET 399 HG3 0.02 -0.00 -0.23 -0.04 2.56 2.30 2d6fA1 MET 399 HE3 0.03 -0.03 -0.18 -0.04 2.10 1.88 2d6fA1 CYS 400 H -0.10 0.42 -0.38 -0.55 8.50 7.89 2d6fA1 CYS 400 HA 0.05 0.11 0.28 -0.75 4.58 4.27 2d6fA1 CYS 400 HB2 0.21 0.19 0.09 -0.04 2.97 3.42 2d6fA1 CYS 400 HB3 0.26 -0.11 -0.13 -0.04 2.97 2.95 2d6fA1 TRP 401 H 0.25 0.40 -0.18 -0.55 7.97 7.90 2d6fA1 TRP 401 HA 0.04 0.08 0.42 -0.75 4.62 4.41 2d6fA1 TRP 401 HB2 0.07 -0.03 0.11 -0.04 3.23 3.33 2d6fA1 TRP 401 HB3 -0.17 0.06 0.18 -0.04 3.23 3.26 2d6fA1 TRP 401 HD1 0.08 0.01 -0.04 -0.04 7.22 7.22 2d6fA1 TRP 401 HE1 0.04 0.11 -0.01 -0.04 10.20 10.30 2d6fA1 TRP 401 HE3 -0.31 -0.01 -0.05 -0.04 7.59 7.19 2d6fA1 TRP 401 HZ2 0.01 -0.01 0.02 -0.04 7.44 7.41 2d6fA1 TRP 401 HZ3 -0.17 -0.01 -0.02 -0.04 7.13 6.88 2d6fA1 TRP 401 HH2 -0.04 -0.04 -0.00 -0.04 7.19 7.07 2d6fA1 VAL 402 H 0.19 0.68 0.01 -0.55 8.24 8.56 2d6fA1 VAL 402 HA -0.36 0.01 0.36 -0.75 4.13 3.39 2d6fA1 VAL 402 HB -0.01 0.05 0.09 -0.04 2.12 2.21 2d6fA1 VAL 402 HG13 -0.07 -0.00 -0.12 -0.04 0.97 0.74 2d6fA1 VAL 402 HG23 0.12 0.03 -0.05 -0.04 0.95 1.01 2d6fA1 LEU 403 H -0.03 0.85 -0.06 -0.55 8.37 8.59 2d6fA1 LEU 403 HA -0.07 0.07 0.47 -0.75 4.35 4.07 2d6fA1 LEU 403 HB2 0.00 0.08 0.03 -0.04 1.64 1.71 2d6fA1 LEU 403 HB3 -0.01 -0.05 0.17 -0.04 1.64 1.71 2d6fA1 LEU 403 HG 0.00 0.03 0.00 -0.04 1.64 1.63 2d6fA1 LEU 403 HD13 0.03 -0.00 -0.21 -0.04 0.93 0.71 2d6fA1 LEU 403 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 2d6fA1 GLY 404 H -0.16 0.41 -1.02 -0.55 8.43 7.12 2d6fA1 GLY 404 HA2 -0.08 0.03 0.66 -0.51 4.01 4.11 2d6fA1 GLY 404 HA3 -0.10 -0.02 0.14 -0.51 4.01 3.52 2d6fA1 GLN 405 H -0.30 0.58 -0.01 -0.55 8.47 8.20 2d6fA1 GLN 405 HA -0.29 0.11 0.90 -0.75 4.36 4.32 2d6fA1 GLN 405 HB2 -0.74 0.06 0.12 -0.04 2.15 1.54 2d6fA1 GLN 405 HB3 -0.42 -0.10 0.05 -0.04 2.02 1.50 2d6fA1 GLN 405 HG2 -1.04 -0.03 -0.01 -0.04 2.40 1.28 2d6fA1 GLN 405 HG3 -0.42 -0.08 0.09 -0.04 2.39 1.93 2d6fA1 GLN 405 HE21 -1.33 0.21 -0.07 -0.04 6.97 5.74 2d6fA1 GLN 405 HE22 -3.53 -0.11 -0.19 -0.04 7.69 3.82 2d6fA1 THR 406 H -0.16 0.35 0.02 -0.55 8.28 7.95 2d6fA1 THR 406 HA -0.10 0.05 0.42 -0.75 4.39 4.01 2d6fA1 THR 406 HB -0.10 0.13 0.09 -0.04 4.32 4.40 2d6fA1 THR 406 HG23 -0.13 -0.00 -0.27 -0.04 1.22 0.77 2d6fA1 ASP 407 H -0.06 -0.04 0.20 -0.55 8.40 7.95 2d6fA1 ASP 407 HA -0.05 0.30 0.78 -0.75 4.63 4.91 2d6fA1 ASP 407 HB2 -0.04 0.03 0.17 -0.04 2.71 2.83 2d6fA1 ASP 407 HB3 -0.05 0.10 0.01 -0.04 2.70 2.73 2d6fA1 ASP 408 H -0.05 -0.08 0.15 -0.55 8.40 7.87 2d6fA1 ASP 408 HA -0.04 0.18 0.60 -0.75 4.63 4.62 2d6fA1 ASP 408 HB2 -0.04 0.06 0.16 -0.04 2.71 2.85 2d6fA1 ASP 408 HB3 -0.04 -0.03 0.21 -0.04 2.70 2.80 2d6fA1 PRO 409 HA -0.03 0.13 0.40 -0.51 4.44 4.43 2d6fA1 PRO 409 HB2 -0.07 -0.12 0.16 -0.04 2.28 2.20 2d6fA1 PRO 409 HB3 -0.07 0.09 0.00 -0.04 2.02 2.01 2d6fA1 PRO 409 HG2 -0.07 -0.02 0.23 -0.04 2.03 2.12 2d6fA1 PRO 409 HG3 -0.05 0.42 0.24 -0.04 2.03 2.60 2d6fA1 PRO 409 HD2 -0.05 -0.04 0.30 -0.04 3.68 3.85 2d6fA1 PRO 409 HD3 -0.04 0.50 0.53 -0.04 3.65 4.60 2d6fA1 GLU 410 H -0.03 0.16 -0.05 -0.55 8.60 8.14 2d6fA1 GLU 410 HA 0.01 0.10 0.34 -0.75 4.29 3.98 2d6fA1 GLU 410 HB2 -0.01 -0.06 0.06 -0.04 2.09 2.04 2d6fA1 GLU 410 HB3 0.00 0.03 -0.04 -0.04 1.99 1.94 2d6fA1 GLU 410 HG2 0.02 0.05 0.04 -0.04 2.34 2.40 2d6fA1 GLU 410 HG3 -0.01 0.01 0.08 -0.04 2.34 2.37 2d6fA1 MET 411 H -0.02 0.06 -0.36 -0.55 8.47 7.59 2d6fA1 MET 411 HA -0.02 0.03 0.36 -0.75 4.52 4.13 2d6fA1 MET 411 HB2 -0.03 -0.06 0.09 -0.04 2.15 2.11 2d6fA1 MET 411 HB3 -0.04 0.16 0.11 -0.04 2.03 2.22 2d6fA1 MET 411 HG2 -0.05 -0.00 -0.01 -0.04 2.63 2.52 2d6fA1 MET 411 HG3 -0.06 0.06 -0.26 -0.04 2.56 2.26 2d6fA1 MET 411 HE3 -0.04 0.01 -0.02 -0.04 2.10 2.02 2d6fA1 ALA 412 H -0.03 0.54 -0.19 -0.55 8.40 8.17 2d6fA1 ALA 412 HA -0.04 -0.00 0.36 -0.75 4.34 3.91 2d6fA1 ALA 412 HB3 -0.03 0.05 0.01 -0.04 1.41 1.40 2d6fA1 ARG 413 H -0.00 0.52 -0.10 -0.55 8.46 8.32 2d6fA1 ARG 413 HA 0.01 0.00 0.39 -0.75 4.34 3.99 2d6fA1 ARG 413 HB2 0.03 -0.01 0.08 -0.04 1.90 1.96 2d6fA1 ARG 413 HB3 0.02 0.04 0.11 -0.04 1.80 1.93 2d6fA1 ARG 413 HG2 0.01 0.05 0.06 -0.04 1.67 1.75 2d6fA1 ARG 413 HG3 0.01 0.03 -0.65 -0.04 1.67 1.02 2d6fA1 ARG 413 HD2 0.04 0.02 -0.03 -0.04 3.22 3.21 2d6fA1 ARG 413 HD3 0.02 -0.05 -0.06 -0.04 3.22 3.09 2d6fA1 GLU 414 H -0.00 0.44 -0.32 -0.55 8.60 8.17 2d6fA1 GLU 414 HA 0.00 0.02 0.49 -0.75 4.29 4.04 2d6fA1 GLU 414 HB2 -0.01 0.20 0.17 -0.04 2.09 2.41 2d6fA1 GLU 414 HB3 -0.00 -0.07 0.01 -0.04 1.99 1.89 2d6fA1 GLU 414 HG2 0.00 -0.05 -0.01 -0.04 2.34 2.24 2d6fA1 GLU 414 HG3 0.00 0.21 0.01 -0.04 2.34 2.52 2d6fA1 MET 415 H -0.01 0.42 -0.10 -0.55 8.47 8.23 2d6fA1 MET 415 HA 0.02 0.03 0.46 -0.75 4.52 4.27 2d6fA1 MET 415 HB2 -0.02 0.05 0.13 -0.04 2.15 2.27 2d6fA1 MET 415 HB3 0.03 -0.02 0.01 -0.04 2.03 2.01 2d6fA1 MET 415 HG2 -0.00 -0.05 -0.02 -0.04 2.63 2.52 2d6fA1 MET 415 HG3 -0.03 0.23 -0.01 -0.04 2.56 2.71 2d6fA1 MET 415 HE3 -0.11 -0.01 -0.01 -0.04 2.10 1.93 2d6fA1 MET 416 H -0.01 0.59 -0.11 -0.55 8.47 8.39 2d6fA1 MET 416 HA -0.04 -0.00 0.35 -0.75 4.52 4.07 2d6fA1 MET 416 HB2 -0.00 0.08 0.14 -0.04 2.15 2.33 2d6fA1 MET 416 HB3 -0.01 -0.04 -0.09 -0.04 2.03 1.85 2d6fA1 MET 416 HG2 -0.01 0.13 -0.01 -0.04 2.63 2.69 2d6fA1 MET 416 HG3 -0.00 -0.05 -0.07 -0.04 2.56 2.40 2d6fA1 MET 416 HE3 -0.03 -0.00 -0.26 -0.04 2.10 1.77 2d6fA1 ARG 417 H -0.00 0.37 -0.20 -0.55 8.46 8.07 2d6fA1 ARG 417 HA 0.00 -0.03 0.31 -0.75 4.34 3.86 2d6fA1 ARG 417 HB2 0.00 0.18 0.16 -0.04 1.90 2.20 2d6fA1 ARG 417 HB3 0.00 0.04 -0.00 -0.04 1.80 1.80 2d6fA1 ARG 417 HG2 0.00 -0.04 0.03 -0.04 1.67 1.62 2d6fA1 ARG 417 HG3 0.00 -0.09 0.06 -0.04 1.67 1.60 2d6fA1 ARG 417 HD2 0.00 -0.05 0.05 -0.04 3.22 3.18 2d6fA1 ARG 417 HD3 0.00 0.08 0.08 -0.04 3.22 3.35 2d6fA1 GLU 418 H 0.00 0.24 -0.71 -0.55 8.60 7.59 2d6fA1 GLU 418 HA 0.01 -0.06 0.52 -0.75 4.29 4.00 2d6fA1 GLU 418 HB2 0.01 -0.02 0.05 -0.04 2.09 2.09 2d6fA1 GLU 418 HB3 0.02 0.14 0.18 -0.04 1.99 2.29 2d6fA1 GLU 418 HG2 0.04 -0.02 -0.17 -0.04 2.34 2.14 2d6fA1 GLU 418 HG3 0.02 0.03 -0.72 -0.04 2.34 1.63 2d6fA1 ASN 419 H 0.01 0.12 0.17 -0.55 8.53 8.29 2d6fA1 ASN 419 HA 0.02 -0.05 0.50 -0.75 4.76 4.48 2d6fA1 ASN 419 HB2 0.02 0.05 0.13 -0.04 2.88 3.04 2d6fA1 ASN 419 HB3 0.02 0.03 0.22 -0.04 2.79 3.01 2d6fA1 ASN 419 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.97 2d6fA1 ASN 419 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 2d6fA1 ILE 420 H 0.03 0.13 0.33 -0.55 8.25 8.19 2d6fA1 ILE 420 HA 0.02 0.20 0.78 -0.75 4.18 4.43 2d6fA1 ILE 420 HB -0.06 -0.06 0.18 -0.04 1.89 1.91 2d6fA1 ILE 420 HG12 0.07 -0.03 -0.02 -0.04 1.49 1.47 2d6fA1 ILE 420 HG13 0.02 0.14 -0.17 -0.04 1.21 1.17 2d6fA1 ILE 420 HG23 -0.09 0.02 -0.10 -0.04 0.93 0.71 2d6fA1 ILE 420 HD13 0.14 0.00 0.03 -0.04 0.88 1.00 2d6fA1 ALA 421 H 0.08 -0.16 0.17 -0.55 8.40 7.95 2d6fA1 ALA 421 HA -0.01 0.32 0.89 -0.75 4.34 4.78 2d6fA1 ALA 421 HB3 -0.08 0.04 -0.01 -0.04 1.41 1.32 2d6fA1 GLY 422 H 0.02 -0.03 0.03 -0.55 8.43 7.91 2d6fA1 GLY 422 HA2 0.00 0.10 0.25 -0.51 4.01 3.85 2d6fA1 GLY 422 HA3 -0.02 0.24 0.84 -0.51 4.01 4.56 2d6fA1 GLU 423 H 0.04 -0.12 0.07 -0.55 8.60 8.04 2d6fA1 GLU 423 HA -0.02 0.21 0.36 -0.75 4.29 4.08 2d6fA1 GLU 423 HB2 0.07 0.09 -0.05 -0.04 2.09 2.16 2d6fA1 GLU 423 HB3 0.10 0.03 0.10 -0.04 1.99 2.17 2d6fA1 GLU 423 HG2 0.56 0.15 0.06 -0.04 2.34 3.07 2d6fA1 GLU 423 HG3 0.15 -0.03 0.06 -0.04 2.34 2.48 2d6fA1 ILE 424 H 0.02 -0.03 -0.22 -0.55 8.25 7.47 2d6fA1 ILE 424 HA 0.01 0.16 0.88 -0.75 4.18 4.49 2d6fA1 ILE 424 HB 0.02 -0.03 -0.02 -0.04 1.89 1.81 2d6fA1 ILE 424 HG12 0.01 0.05 -0.18 -0.04 1.49 1.33 2d6fA1 ILE 424 HG13 0.02 -0.21 -0.25 -0.04 1.21 0.74 2d6fA1 ILE 424 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.77 2d6fA1 ILE 424 HD13 0.01 0.05 -0.19 -0.04 0.88 0.71 2d6fA1 ASN 425 H 0.03 0.19 0.11 -0.55 8.53 8.31 2d6fA1 ASN 425 HA 0.04 0.11 0.83 -0.75 4.76 4.98 2d6fA1 ASN 425 HB2 0.04 0.09 0.09 -0.04 2.88 3.05 2d6fA1 ASN 425 HB3 0.11 0.04 0.05 -0.04 2.79 2.96 2d6fA1 ASN 425 HD21 0.06 -0.12 0.09 -0.04 7.03 7.02 2d6fA1 ASN 425 HD22 -0.02 0.24 0.11 -0.04 7.74 8.02 2d6fA1 GLU 426 H 0.03 0.16 0.13 -0.55 8.60 8.37 2d6fA1 GLU 426 HA 0.02 0.07 0.36 -0.75 4.29 3.99 2d6fA1 GLU 426 HB2 0.02 -0.04 0.13 -0.04 2.09 2.16 2d6fA1 GLU 426 HB3 0.01 -0.00 -0.02 -0.04 1.99 1.94 2d6fA1 GLU 426 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 2d6fA1 GLU 426 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 2d6fA1 ARG 427 H 0.04 0.09 -0.13 -0.55 8.46 7.91 2d6fA1 ARG 427 HA 0.01 0.24 0.95 -0.75 4.34 4.78 2d6fA1 ARG 427 HB2 -0.02 -0.01 -0.04 -0.04 1.90 1.79 2d6fA1 ARG 427 HB3 -0.00 0.04 -0.09 -0.04 1.80 1.71 2d6fA1 ARG 427 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.59 2d6fA1 ARG 427 HG3 -0.00 -0.02 -0.13 -0.04 1.67 1.48 2d6fA1 ARG 427 HD2 -0.02 0.03 -0.07 -0.04 3.22 3.12 2d6fA1 ARG 427 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.13 2d6fA1 THR 428 H -0.01 0.18 0.07 -0.55 8.28 7.97 2d6fA1 THR 428 HA 0.08 0.20 0.98 -0.75 4.39 4.89 2d6fA1 THR 428 HB 0.06 0.04 -0.05 -0.04 4.32 4.33 2d6fA1 THR 428 HG23 0.13 0.02 -0.17 -0.04 1.22 1.16 2d6fA1 SER 429 H -0.96 0.20 0.06 -0.55 8.46 7.22 2d6fA1 SER 429 HA -0.24 0.12 0.51 -0.75 4.49 4.13 2d6fA1 SER 429 HB2 -0.33 0.08 0.04 -0.04 3.95 3.70 2d6fA1 SER 429 HB3 -1.19 0.08 0.07 -0.04 3.93 2.85 2d6fA1 ILE 430 H -0.12 0.17 0.16 -0.55 8.25 7.91 2d6fA1 ILE 430 HA -0.01 0.14 0.40 -0.75 4.18 3.95 2d6fA1 ILE 430 HB -0.04 -0.03 0.11 -0.04 1.89 1.90 2d6fA1 ILE 430 HG12 -0.01 0.04 0.05 -0.04 1.49 1.54 2d6fA1 ILE 430 HG13 -0.04 -0.01 0.08 -0.04 1.21 1.20 2d6fA1 ILE 430 HG23 0.02 0.02 -0.08 -0.04 0.93 0.84 2d6fA1 ILE 430 HD13 -0.01 0.01 0.02 -0.04 0.88 0.86 2d6fA1 ALA 431 H -0.12 0.01 -0.32 -0.55 8.40 7.42 2d6fA1 ALA 431 HA 0.04 0.12 0.29 -0.75 4.34 4.03 2d6fA1 ALA 431 HB3 0.03 0.01 0.01 -0.04 1.41 1.42 2d6fA1 TYR 432 H 0.05 0.39 -0.76 -0.55 8.29 7.42 2d6fA1 TYR 432 HA 0.05 0.18 0.51 -0.75 4.56 4.54 2d6fA1 TYR 432 HB2 0.07 0.12 -0.04 -0.04 3.06 3.17 2d6fA1 TYR 432 HB3 0.07 0.05 0.12 -0.04 2.98 3.18 2d6fA1 TYR 432 HD2 0.02 0.02 -0.28 -0.04 7.15 6.87 2d6fA1 TYR 432 HE2 0.01 0.09 -0.02 -0.04 6.85 6.89 2d6fA1 PHE 433 H 0.22 0.37 -0.40 -0.55 8.34 7.97 2d6fA1 PHE 433 HA 0.05 0.13 0.78 -0.75 4.62 4.83 2d6fA1 PHE 433 HB2 0.07 -0.00 -0.22 -0.04 3.15 2.95 2d6fA1 PHE 433 HB3 0.04 0.03 0.12 -0.04 3.06 3.21 2d6fA1 PHE 433 HD2 0.03 0.07 0.01 -0.04 7.28 7.35 2d6fA1 PHE 433 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 2d6fA1 PHE 433 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.28 2d6fA1 ARG 434 H -0.09 0.19 -0.07 -0.55 8.46 7.94 2d6fA1 ARG 434 HA -0.05 0.10 0.40 -0.75 4.34 4.04 2d6fA1 ARG 434 HB2 -0.10 -0.06 0.05 -0.04 1.90 1.76 2d6fA1 ARG 434 HB3 -0.04 0.01 0.05 -0.04 1.80 1.78 2d6fA1 ARG 434 HG2 -0.02 -0.02 0.05 -0.04 1.67 1.64 2d6fA1 ARG 434 HG3 -0.02 0.01 0.06 -0.04 1.67 1.67 2d6fA1 ARG 434 HD2 0.03 0.12 0.06 -0.04 3.22 3.39 2d6fA1 ARG 434 HD3 0.01 -0.05 0.03 -0.04 3.22 3.17 2d6fA1 GLY 435 H -0.32 0.05 -0.07 -0.55 8.43 7.53 2d6fA1 GLY 435 HA2 -0.30 0.18 0.24 -0.51 4.01 3.62 2d6fA1 GLY 435 HA3 -0.16 0.06 0.16 -0.51 4.01 3.56