============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 3 0.840 29.565 66.594 88.178 -99.200 -91.000 HIS 31 0.900 29.939 69.046 79.686 -99.200 -91.000 PHE 48 1.000 46.098 50.304 79.327 -99.200 -91.000 HIS 101 0.900 51.139 46.183 26.388 -99.200 -91.000 TYR 131 0.840 58.172 39.359 5.730 -99.200 -91.000 PHE 139 1.000 67.161 45.733 16.618 -99.200 -91.000 PHE 141 1.000 64.240 57.785 18.702 -99.200 -91.000 TYR 156 0.840 62.572 43.858 1.792 -99.200 -91.000 TYR 187 0.840 58.437 39.010 30.865 -99.200 -91.000 TYR 215 0.840 30.962 36.738 13.932 -99.200 -91.000 PHE 221 1.000 45.306 35.795 13.164 -99.200 -91.000 HIS 311 0.900 42.001 35.637 63.431 -99.200 -91.000 PHE 328 1.000 28.075 26.120 68.103 -99.200 -91.000 PHE 351 1.000 45.276 46.126 35.375 -99.200 -91.000 HIS 434 0.900 23.316 41.820 68.036 -99.200 -91.000 TYR 456 0.840 46.197 51.134 59.657 -99.200 -91.000 TYR 464 0.840 37.570 62.142 56.357 -99.200 -91.000 PHE 473 1.000 48.986 80.108 43.247 -99.200 -91.000 HIS 474 0.900 42.777 75.712 39.875 -99.200 -91.000 HIS 477 0.900 36.244 70.673 47.168 -99.200 -91.000 PHE 484 1.000 43.010 81.346 43.412 -99.200 -91.000 PHE 485 1.000 42.399 75.954 48.971 -99.200 -91.000 PHE 494 1.000 52.684 70.971 41.290 -99.200 -91.000 PHE 529 1.000 27.346 50.293 56.479 -99.200 -91.000 PHE 551 1.000 8.218 58.426 63.437 -99.200 -91.000 PHE 562 1.000 31.420 61.355 51.606 -99.200 -91.000 HIS 574 0.900 10.711 51.548 48.012 -99.200 -91.000 TYR 575 0.840 9.811 49.980 52.094 -99.200 -91.000 TRP 602 1.040 21.675 54.727 87.768 -99.200 -91.000 TRP6 602 1.020 21.515 57.021 88.318 -99.200 -91.000 HIS 603 0.900 16.235 59.945 86.523 -99.200 -91.000 PHE 606 1.000 18.871 56.156 92.345 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d0oA1 MET 1 HA -0.09 -0.11 0.21 -0.75 4.52 3.77 2d0oA1 MET 1 HB2 -0.16 -0.01 0.00 -0.04 2.15 1.94 2d0oA1 MET 1 HB3 -0.49 0.05 -0.18 -0.04 2.03 1.37 2d0oA1 MET 1 HG2 -0.06 -0.04 0.01 -0.04 2.63 2.50 2d0oA1 MET 1 HG3 -0.12 0.02 -0.04 -0.04 2.56 2.38 2d0oA1 MET 1 HE3 -0.03 0.01 -0.05 -0.04 2.10 1.99 2d0oA1 ARG 2 H -0.10 0.52 0.23 -0.55 8.46 8.55 2d0oA1 ARG 2 HA -0.03 0.17 0.90 -0.75 4.34 4.63 2d0oA1 ARG 2 HB2 0.01 0.01 0.10 -0.04 1.90 1.98 2d0oA1 ARG 2 HB3 0.00 0.00 0.15 -0.04 1.80 1.92 2d0oA1 ARG 2 HG2 -0.02 0.01 -0.10 -0.04 1.67 1.53 2d0oA1 ARG 2 HG3 0.02 0.02 0.10 -0.04 1.67 1.76 2d0oA1 ARG 2 HD2 0.07 0.00 -0.02 -0.04 3.22 3.23 2d0oA1 ARG 2 HD3 0.10 -0.01 -0.07 -0.04 3.22 3.20 2d0oA1 TYR 3 H 0.10 0.24 0.25 -0.55 8.29 8.32 2d0oA1 TYR 3 HA -0.03 0.35 1.16 -0.75 4.56 5.28 2d0oA1 TYR 3 HB2 -0.05 0.08 0.09 -0.04 3.06 3.14 2d0oA1 TYR 3 HB3 -0.05 -0.04 -0.04 -0.04 2.98 2.81 2d0oA1 TYR 3 HD2 -0.02 0.10 -0.10 -0.04 7.15 7.09 2d0oA1 TYR 3 HE2 -0.01 0.01 -0.11 -0.04 6.85 6.70 2d0oA1 ILE 4 H 0.01 0.70 0.32 -0.55 8.25 8.74 2d0oA1 ILE 4 HA -0.22 0.19 0.99 -0.75 4.18 4.39 2d0oA1 ILE 4 HB -0.20 -0.06 -0.02 -0.04 1.89 1.57 2d0oA1 ILE 4 HG12 -0.15 -0.05 -0.51 -0.04 1.49 0.74 2d0oA1 ILE 4 HG13 -0.43 0.03 -0.21 -0.04 1.21 0.56 2d0oA1 ILE 4 HG23 -0.75 -0.00 -0.18 -0.04 0.93 -0.04 2d0oA1 ILE 4 HD13 -0.50 0.04 -0.14 -0.04 0.88 0.23 2d0oA1 ALA 5 H -0.17 0.73 0.41 -0.55 8.40 8.83 2d0oA1 ALA 5 HA -0.05 0.33 1.23 -0.75 4.34 5.09 2d0oA1 ALA 5 HB3 -0.06 -0.02 0.02 -0.04 1.41 1.31 2d0oA1 GLY 6 H -0.04 0.65 0.38 -0.55 8.43 8.88 2d0oA1 GLY 6 HA2 -0.06 0.28 1.08 -0.51 4.01 4.80 2d0oA1 GLY 6 HA3 -0.03 0.07 0.40 -0.51 4.01 3.95 2d0oA1 ILE 7 H -0.03 0.91 0.38 -0.55 8.25 8.97 2d0oA1 ILE 7 HA -0.01 0.30 1.06 -0.75 4.18 4.77 2d0oA1 ILE 7 HB -0.02 0.00 0.06 -0.04 1.89 1.89 2d0oA1 ILE 7 HG12 -0.04 -0.03 -0.38 -0.04 1.49 1.00 2d0oA1 ILE 7 HG13 -0.03 0.02 -0.17 -0.04 1.21 0.98 2d0oA1 ILE 7 HG23 -0.01 -0.04 -0.26 -0.04 0.93 0.59 2d0oA1 ILE 7 HD13 -0.02 0.02 -0.15 -0.04 0.88 0.69 2d0oA1 ASP 8 H 0.01 0.84 0.30 -0.55 8.40 8.99 2d0oA1 ASP 8 HA 0.01 0.08 0.84 -0.75 4.63 4.81 2d0oA1 ASP 8 HB2 0.02 -0.02 -0.19 -0.04 2.71 2.48 2d0oA1 ASP 8 HB3 0.01 0.01 0.16 -0.04 2.70 2.85 2d0oA1 ILE 9 H 0.01 0.19 0.13 -0.55 8.25 8.03 2d0oA1 ILE 9 HA 0.02 0.12 0.84 -0.75 4.18 4.41 2d0oA1 ILE 9 HB 0.01 -0.03 0.18 -0.04 1.89 2.01 2d0oA1 ILE 9 HG12 0.01 0.05 -0.08 -0.04 1.49 1.42 2d0oA1 ILE 9 HG13 0.01 -0.06 -0.10 -0.04 1.21 1.01 2d0oA1 ILE 9 HG23 0.02 0.01 -0.07 -0.04 0.93 0.85 2d0oA1 ILE 9 HD13 0.00 0.02 -0.03 -0.04 0.88 0.83 2d0oA1 GLY 10 H 0.02 0.57 0.32 -0.55 8.43 8.79 2d0oA1 GLY 10 HA2 0.03 0.20 0.93 -0.51 4.01 4.66 2d0oA1 GLY 10 HA3 0.03 -0.10 0.44 -0.51 4.01 3.87 2d0oA1 ASN 11 H 0.03 0.06 0.23 -0.55 8.53 8.31 2d0oA1 ASN 11 HA 0.03 0.15 0.51 -0.75 4.76 4.69 2d0oA1 ASN 11 HB2 0.03 -0.21 0.21 -0.04 2.88 2.87 2d0oA1 ASN 11 HB3 0.03 0.09 0.12 -0.04 2.79 2.98 2d0oA1 ASN 11 HD21 0.02 0.26 0.10 -0.04 7.03 7.37 2d0oA1 ASN 11 HD22 0.03 -0.27 0.16 -0.04 7.74 7.62 2d0oA1 SER 12 H 0.03 -0.15 -0.06 -0.55 8.46 7.74 2d0oA1 SER 12 HA 0.04 0.32 0.85 -0.75 4.49 4.93 2d0oA1 SER 12 HB2 0.04 -0.03 0.00 -0.04 3.95 3.92 2d0oA1 SER 12 HB3 0.04 -0.15 0.16 -0.04 3.93 3.93 2d0oA1 SER 13 H 0.03 -0.07 0.15 -0.55 8.46 8.03 2d0oA1 SER 13 HA 0.03 0.28 1.16 -0.75 4.49 5.21 2d0oA1 SER 13 HB2 0.03 0.15 -0.01 -0.04 3.95 4.08 2d0oA1 SER 13 HB3 0.03 0.02 -0.07 -0.04 3.93 3.87 2d0oA1 THR 14 H 0.03 0.92 0.23 -0.55 8.28 8.91 2d0oA1 THR 14 HA 0.02 0.23 1.09 -0.75 4.39 4.98 2d0oA1 THR 14 HB 0.02 0.06 -0.06 -0.04 4.32 4.30 2d0oA1 THR 14 HG23 0.01 -0.01 -0.28 -0.04 1.22 0.90 2d0oA1 GLU 15 H 0.02 0.51 0.30 -0.55 8.60 8.88 2d0oA1 GLU 15 HA 0.02 0.28 0.99 -0.75 4.29 4.82 2d0oA1 GLU 15 HB2 0.02 -0.15 0.14 -0.04 2.09 2.06 2d0oA1 GLU 15 HB3 0.02 0.11 0.13 -0.04 1.99 2.21 2d0oA1 GLU 15 HG2 0.02 0.13 -0.03 -0.04 2.34 2.41 2d0oA1 GLU 15 HG3 0.02 -0.06 -0.14 -0.04 2.34 2.12 2d0oA1 VAL 16 H 0.01 0.67 0.43 -0.55 8.24 8.81 2d0oA1 VAL 16 HA -0.00 0.38 1.15 -0.75 4.13 4.90 2d0oA1 VAL 16 HB -0.00 -0.05 -0.25 -0.04 2.12 1.77 2d0oA1 VAL 16 HG13 0.01 0.03 -0.15 -0.04 0.97 0.81 2d0oA1 VAL 16 HG23 -0.01 0.02 -0.20 -0.04 0.95 0.72 2d0oA1 ALA 17 H -0.00 0.55 0.38 -0.55 8.40 8.79 2d0oA1 ALA 17 HA 0.03 0.30 0.97 -0.75 4.34 4.88 2d0oA1 ALA 17 HB3 0.02 0.00 -0.08 -0.04 1.41 1.30 2d0oA1 LEU 18 H 0.06 0.78 0.34 -0.55 8.37 9.00 2d0oA1 LEU 18 HA 0.02 0.25 1.11 -0.75 4.35 4.97 2d0oA1 LEU 18 HB2 0.02 -0.05 -0.14 -0.04 1.64 1.43 2d0oA1 LEU 18 HB3 0.11 -0.07 0.10 -0.04 1.64 1.73 2d0oA1 LEU 18 HG 0.17 0.04 -0.26 -0.04 1.64 1.55 2d0oA1 LEU 18 HD13 0.02 0.03 -0.11 -0.04 0.93 0.83 2d0oA1 LEU 18 HD23 -0.11 0.00 -0.17 -0.04 0.89 0.57 2d0oA1 ALA 19 H 0.04 0.74 0.42 -0.55 8.40 9.05 2d0oA1 ALA 19 HA 0.06 0.18 1.20 -0.75 4.34 5.03 2d0oA1 ALA 19 HB3 0.02 -0.01 -0.12 -0.04 1.41 1.25 2d0oA1 THR 20 H 0.01 0.65 0.40 -0.55 8.28 8.79 2d0oA1 THR 20 HA -0.23 0.33 1.09 -0.75 4.39 4.83 2d0oA1 THR 20 HB -0.22 0.01 0.01 -0.04 4.32 4.08 2d0oA1 THR 20 HG23 -0.16 0.00 -0.07 -0.04 1.22 0.95 2d0oA1 LEU 21 H -0.12 0.87 0.28 -0.55 8.37 8.85 2d0oA1 LEU 21 HA 0.05 0.34 0.87 -0.75 4.35 4.85 2d0oA1 LEU 21 HB2 0.18 -0.04 -0.14 -0.04 1.64 1.59 2d0oA1 LEU 21 HB3 0.08 -0.06 0.07 -0.04 1.64 1.69 2d0oA1 LEU 21 HG 0.15 0.10 -0.24 -0.04 1.64 1.61 2d0oA1 LEU 21 HD13 0.28 0.03 -0.27 -0.04 0.93 0.93 2d0oA1 LEU 21 HD23 0.38 -0.02 -0.10 -0.04 0.89 1.12 2d0oA1 ASP 22 H 0.02 0.42 0.11 -0.55 8.40 8.40 2d0oA1 ASP 22 HA -0.02 0.17 0.57 -0.75 4.63 4.60 2d0oA1 ASP 22 HB2 -0.00 -0.06 0.19 -0.04 2.71 2.80 2d0oA1 ASP 22 HB3 -0.01 0.10 0.07 -0.04 2.70 2.81 2d0oA1 GLU 23 H 0.01 0.16 0.18 -0.55 8.60 8.41 2d0oA1 GLU 23 HA 0.03 0.15 0.38 -0.75 4.29 4.09 2d0oA1 GLU 23 HB2 0.01 -0.05 0.11 -0.04 2.09 2.12 2d0oA1 GLU 23 HB3 0.02 0.05 0.07 -0.04 1.99 2.09 2d0oA1 GLU 23 HG2 0.01 0.03 0.07 -0.04 2.34 2.40 2d0oA1 GLU 23 HG3 0.01 0.08 0.08 -0.04 2.34 2.48 2d0oA1 ALA 24 H 0.02 0.02 -0.09 -0.55 8.40 7.80 2d0oA1 ALA 24 HA 0.02 0.10 0.35 -0.75 4.34 4.06 2d0oA1 ALA 24 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 2d0oA1 GLY 25 H 0.05 0.19 -0.75 -0.55 8.43 7.38 2d0oA1 GLY 25 HA2 0.12 0.11 0.17 -0.51 4.01 3.91 2d0oA1 GLY 25 HA3 0.08 0.17 0.66 -0.51 4.01 4.41 2d0oA1 ALA 26 H 0.05 -0.10 -0.17 -0.55 8.40 7.63 2d0oA1 ALA 26 HA 0.05 0.13 0.50 -0.75 4.34 4.27 2d0oA1 ALA 26 HB3 0.01 -0.00 -0.00 -0.04 1.41 1.38 2d0oA1 LEU 27 H -0.09 0.18 0.19 -0.55 8.37 8.10 2d0oA1 LEU 27 HA 0.01 0.30 0.96 -0.75 4.35 4.87 2d0oA1 LEU 27 HB2 -0.38 0.09 0.00 -0.04 1.64 1.31 2d0oA1 LEU 27 HB3 -0.42 -0.03 0.12 -0.04 1.64 1.26 2d0oA1 LEU 27 HG -0.03 0.01 -0.10 -0.04 1.64 1.48 2d0oA1 LEU 27 HD13 -0.02 -0.02 -0.36 -0.04 0.93 0.50 2d0oA1 LEU 27 HD23 0.19 0.04 -0.13 -0.04 0.89 0.95 2d0oA1 THR 28 H -0.00 0.68 0.29 -0.55 8.28 8.70 2d0oA1 THR 28 HA -0.02 0.16 0.90 -0.75 4.39 4.68 2d0oA1 THR 28 HB 0.00 -0.05 0.11 -0.04 4.32 4.33 2d0oA1 THR 28 HG23 0.00 0.01 -0.15 -0.04 1.22 1.05 2d0oA1 ILE 29 H -0.00 0.20 0.11 -0.55 8.25 8.01 2d0oA1 ILE 29 HA 0.04 0.09 0.81 -0.75 4.18 4.37 2d0oA1 ILE 29 HB 0.01 0.03 0.13 -0.04 1.89 2.01 2d0oA1 ILE 29 HG12 0.03 -0.00 -0.16 -0.04 1.49 1.32 2d0oA1 ILE 29 HG13 0.01 -0.02 -0.10 -0.04 1.21 1.07 2d0oA1 ILE 29 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.73 2d0oA1 ILE 29 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.79 2d0oA1 THR 30 H 0.08 0.60 0.49 -0.55 8.28 8.90 2d0oA1 THR 30 HA -0.05 0.22 0.78 -0.75 4.39 4.59 2d0oA1 THR 30 HB 0.01 0.01 0.00 -0.04 4.32 4.30 2d0oA1 THR 30 HG23 0.06 0.04 -0.19 -0.04 1.22 1.09 2d0oA1 HIS 31 H 0.14 0.26 0.33 -0.55 8.41 8.60 2d0oA1 HIS 31 HA 0.01 0.24 0.92 -0.75 4.63 5.04 2d0oA1 HIS 31 HB2 0.01 -0.08 -0.00 -0.04 3.26 3.15 2d0oA1 HIS 31 HB3 0.00 0.04 0.03 -0.04 3.20 3.22 2d0oA1 HIS 31 HD2 0.01 -0.03 -0.15 -0.04 6.97 6.75 2d0oA1 HIS 31 HE1 0.04 -0.01 -0.06 -0.04 7.75 7.67 2d0oA1 SER 32 H 0.08 0.33 0.23 -0.55 8.46 8.55 2d0oA1 SER 32 HA 0.04 0.19 0.73 -0.75 4.49 4.70 2d0oA1 SER 32 HB2 0.02 -0.03 0.18 -0.04 3.95 4.09 2d0oA1 SER 32 HB3 0.02 0.00 -0.03 -0.04 3.93 3.88 2d0oA1 ALA 33 H 0.02 0.48 0.40 -0.55 8.40 8.76 2d0oA1 ALA 33 HA 0.03 0.13 0.51 -0.75 4.34 4.25 2d0oA1 ALA 33 HB3 0.02 0.05 -0.04 -0.04 1.41 1.40 2d0oA1 LEU 34 H 0.02 0.33 0.23 -0.55 8.37 8.40 2d0oA1 LEU 34 HA 0.02 0.20 0.54 -0.75 4.35 4.36 2d0oA1 LEU 34 HB2 0.02 -0.03 0.01 -0.04 1.64 1.60 2d0oA1 LEU 34 HB3 0.02 -0.00 -0.03 -0.04 1.64 1.59 2d0oA1 LEU 34 HG 0.02 0.03 -0.04 -0.04 1.64 1.61 2d0oA1 LEU 34 HD13 0.03 0.01 -0.39 -0.04 0.93 0.53 2d0oA1 LEU 34 HD23 0.02 -0.03 -0.08 -0.04 0.89 0.77 2d0oA1 ALA 35 H 0.02 0.60 0.33 -0.55 8.40 8.81 2d0oA1 ALA 35 HA 0.02 0.18 0.78 -0.75 4.34 4.56 2d0oA1 ALA 35 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 2d0oA1 GLU 36 H 0.03 0.16 0.15 -0.55 8.60 8.39 2d0oA1 GLU 36 HA 0.03 0.10 0.73 -0.75 4.29 4.40 2d0oA1 GLU 36 HB2 0.03 -0.02 0.14 -0.04 2.09 2.20 2d0oA1 GLU 36 HB3 0.03 -0.02 0.06 -0.04 1.99 2.02 2d0oA1 GLU 36 HG2 0.04 0.21 0.03 -0.04 2.34 2.57 2d0oA1 GLU 36 HG3 0.04 0.06 0.18 -0.04 2.34 2.58 2d0oA1 THR 37 H 0.03 0.53 0.11 -0.55 8.28 8.41 2d0oA1 THR 37 HA 0.04 -0.04 0.42 -0.75 4.39 4.06 2d0oA1 THR 37 HB 0.03 0.09 -0.28 -0.04 4.32 4.13 2d0oA1 THR 37 HG23 0.03 0.03 -0.30 -0.04 1.22 0.95 2d0oA1 THR 38 H 0.06 0.06 0.12 -0.55 8.28 7.98 2d0oA1 THR 38 HA 0.03 0.14 0.80 -0.75 4.39 4.61 2d0oA1 THR 38 HB 0.06 0.03 0.00 -0.04 4.32 4.36 2d0oA1 THR 38 HG23 0.06 0.04 -0.07 -0.04 1.22 1.21 2d0oA1 GLY 39 H 0.03 0.15 0.05 -0.55 8.43 8.11 2d0oA1 GLY 39 HA2 0.03 0.00 0.30 -0.51 4.01 3.83 2d0oA1 GLY 39 HA3 0.05 0.07 0.58 -0.51 4.01 4.20 2d0oA1 ILE 40 H 0.03 0.07 0.08 -0.55 8.25 7.87 2d0oA1 ILE 40 HA 0.02 0.07 0.47 -0.75 4.18 3.99 2d0oA1 ILE 40 HB 0.01 -0.02 -0.02 -0.04 1.89 1.83 2d0oA1 ILE 40 HG12 0.03 0.02 0.03 -0.04 1.49 1.52 2d0oA1 ILE 40 HG13 0.02 -0.09 0.07 -0.04 1.21 1.18 2d0oA1 ILE 40 HG23 0.01 0.07 -0.06 -0.04 0.93 0.92 2d0oA1 ILE 40 HD13 0.01 0.02 0.00 -0.04 0.88 0.87 2d0oA1 LYS 41 H 0.02 0.08 0.12 -0.55 8.42 8.08 2d0oA1 LYS 41 HA 0.02 0.03 0.33 -0.75 4.32 3.95 2d0oA1 LYS 41 HB2 0.02 -0.03 -0.05 -0.04 1.87 1.77 2d0oA1 LYS 41 HB3 0.01 0.03 0.05 -0.04 1.79 1.84 2d0oA1 LYS 41 HG2 0.01 0.04 -0.26 -0.04 1.46 1.20 2d0oA1 LYS 41 HG3 0.02 -0.00 -0.17 -0.04 1.46 1.26 2d0oA1 LYS 41 HD2 0.01 0.02 -0.02 -0.04 1.69 1.67 2d0oA1 LYS 41 HD3 0.02 -0.24 -0.18 -0.04 1.68 1.24 2d0oA1 LYS 41 HE2 0.01 -0.06 0.03 -0.04 2.99 2.93 2d0oA1 LYS 41 HE3 -0.00 0.08 -0.07 -0.04 2.99 2.96 2d0oA1 GLY 42 H 0.01 0.10 0.15 -0.55 8.43 8.14 2d0oA1 GLY 42 HA2 0.01 -0.04 0.24 -0.51 4.01 3.71 2d0oA1 GLY 42 HA3 0.00 0.16 0.59 -0.51 4.01 4.25 2d0oA1 THR 43 H 0.02 0.21 0.04 -0.55 8.28 8.00 2d0oA1 THR 43 HA 0.01 0.30 0.96 -0.75 4.39 4.90 2d0oA1 THR 43 HB 0.02 -0.08 0.12 -0.04 4.32 4.35 2d0oA1 THR 43 HG23 0.01 0.04 -0.23 -0.04 1.22 1.01 2d0oA1 LEU 44 H 0.02 0.25 0.15 -0.55 8.37 8.24 2d0oA1 LEU 44 HA -0.00 0.09 0.37 -0.75 4.35 4.05 2d0oA1 LEU 44 HB2 0.01 0.02 0.15 -0.04 1.64 1.78 2d0oA1 LEU 44 HB3 0.01 0.04 -0.03 -0.04 1.64 1.63 2d0oA1 LEU 44 HG -0.02 0.01 0.05 -0.04 1.64 1.63 2d0oA1 LEU 44 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.79 2d0oA1 LEU 44 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 2d0oA1 ARG 45 H 0.06 0.05 -0.32 -0.55 8.46 7.70 2d0oA1 ARG 45 HA 0.26 0.07 0.40 -0.75 4.34 4.32 2d0oA1 ARG 45 HB2 0.08 -0.02 0.04 -0.04 1.90 1.96 2d0oA1 ARG 45 HB3 0.12 0.06 -0.14 -0.04 1.80 1.80 2d0oA1 ARG 45 HG2 0.10 -0.03 0.02 -0.04 1.67 1.71 2d0oA1 ARG 45 HG3 0.06 -0.01 0.02 -0.04 1.67 1.70 2d0oA1 ARG 45 HD2 0.18 0.01 0.01 -0.04 3.22 3.38 2d0oA1 ARG 45 HD3 0.05 0.04 -0.01 -0.04 3.22 3.26 2d0oA1 ASN 46 H 0.05 0.46 -0.37 -0.55 8.53 8.13 2d0oA1 ASN 46 HA 0.07 0.11 0.40 -0.75 4.76 4.58 2d0oA1 ASN 46 HB2 0.01 0.10 0.05 -0.04 2.88 3.01 2d0oA1 ASN 46 HB3 0.02 -0.11 0.04 -0.04 2.79 2.70 2d0oA1 ASN 46 HD21 0.03 0.29 -0.42 -0.04 7.03 6.89 2d0oA1 ASN 46 HD22 0.05 0.27 -0.18 -0.04 7.74 7.84 2d0oA1 VAL 47 H -0.02 0.51 -0.48 -0.55 8.24 7.70 2d0oA1 VAL 47 HA -0.06 -0.00 0.23 -0.75 4.13 3.55 2d0oA1 VAL 47 HB -0.30 0.08 0.07 -0.04 2.12 1.93 2d0oA1 VAL 47 HG13 -0.20 0.00 -0.10 -0.04 0.97 0.63 2d0oA1 VAL 47 HG23 -0.08 0.02 0.06 -0.04 0.95 0.90 2d0oA1 PHE 48 H 0.08 0.41 -0.17 -0.55 8.34 8.10 2d0oA1 PHE 48 HA -0.01 0.08 0.44 -0.75 4.62 4.38 2d0oA1 PHE 48 HB2 0.00 0.05 0.16 -0.04 3.15 3.32 2d0oA1 PHE 48 HB3 -0.00 0.00 0.01 -0.04 3.06 3.03 2d0oA1 PHE 48 HD2 -0.00 0.14 0.09 -0.04 7.28 7.47 2d0oA1 PHE 48 HE2 -0.00 -0.01 -0.00 -0.04 7.38 7.33 2d0oA1 PHE 48 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 2d0oA1 GLY 49 H 0.15 0.20 -0.04 -0.55 8.43 8.20 2d0oA1 GLY 49 HA2 0.07 0.06 0.43 -0.51 4.01 4.07 2d0oA1 GLY 49 HA3 0.06 0.06 0.34 -0.51 4.01 3.96 2d0oA1 ILE 50 H 0.03 0.48 -0.21 -0.55 8.25 8.00 2d0oA1 ILE 50 HA 0.00 -0.01 0.36 -0.75 4.18 3.77 2d0oA1 ILE 50 HB -0.03 0.12 0.09 -0.04 1.89 2.04 2d0oA1 ILE 50 HG12 -0.00 -0.08 -0.09 -0.04 1.49 1.27 2d0oA1 ILE 50 HG13 0.01 0.16 -0.01 -0.04 1.21 1.33 2d0oA1 ILE 50 HG23 -0.03 -0.00 -0.21 -0.04 0.93 0.65 2d0oA1 ILE 50 HD13 -0.01 -0.02 -0.18 -0.04 0.88 0.62 2d0oA1 GLN 51 H -0.02 0.65 -0.08 -0.55 8.47 8.47 2d0oA1 GLN 51 HA -0.03 0.02 0.42 -0.75 4.36 4.02 2d0oA1 GLN 51 HB2 -0.01 0.11 0.16 -0.04 2.15 2.38 2d0oA1 GLN 51 HB3 -0.02 -0.03 -0.00 -0.04 2.02 1.93 2d0oA1 GLN 51 HG2 -0.06 -0.02 -0.00 -0.04 2.40 2.27 2d0oA1 GLN 51 HG3 -0.09 0.17 0.08 -0.04 2.39 2.50 2d0oA1 GLN 51 HE21 -0.19 -0.01 -0.06 -0.04 6.97 6.67 2d0oA1 GLN 51 HE22 -0.26 -0.00 -0.17 -0.04 7.69 7.22 2d0oA1 GLU 52 H 0.03 0.52 -0.21 -0.55 8.60 8.40 2d0oA1 GLU 52 HA 0.02 0.02 0.41 -0.75 4.29 3.99 2d0oA1 GLU 52 HB2 0.05 0.05 0.12 -0.04 2.09 2.27 2d0oA1 GLU 52 HB3 0.04 0.10 0.21 -0.04 1.99 2.30 2d0oA1 GLU 52 HG2 0.03 -0.05 0.03 -0.04 2.34 2.30 2d0oA1 GLU 52 HG3 0.02 -0.01 -0.18 -0.04 2.34 2.14 2d0oA1 ALA 53 H 0.01 0.67 -0.14 -0.55 8.40 8.40 2d0oA1 ALA 53 HA 0.01 -0.02 0.24 -0.75 4.34 3.81 2d0oA1 ALA 53 HB3 0.01 0.02 -0.04 -0.04 1.41 1.35 2d0oA1 LEU 54 H -0.01 0.57 -0.22 -0.55 8.37 8.17 2d0oA1 LEU 54 HA -0.03 -0.01 0.34 -0.75 4.35 3.90 2d0oA1 LEU 54 HB2 -0.03 0.09 0.10 -0.04 1.64 1.77 2d0oA1 LEU 54 HB3 -0.04 -0.02 -0.07 -0.04 1.64 1.47 2d0oA1 LEU 54 HG -0.03 0.05 -0.05 -0.04 1.64 1.57 2d0oA1 LEU 54 HD13 -0.04 -0.01 -0.15 -0.04 0.93 0.69 2d0oA1 LEU 54 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.68 2d0oA1 ALA 55 H -0.02 0.72 -0.10 -0.55 8.40 8.45 2d0oA1 ALA 55 HA -0.04 -0.02 0.45 -0.75 4.34 3.97 2d0oA1 ALA 55 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 2d0oA1 LEU 56 H -0.01 0.59 -0.22 -0.55 8.37 8.18 2d0oA1 LEU 56 HA -0.01 0.01 0.39 -0.75 4.35 3.98 2d0oA1 LEU 56 HB2 0.00 0.14 0.16 -0.04 1.64 1.90 2d0oA1 LEU 56 HB3 0.01 -0.05 -0.03 -0.04 1.64 1.52 2d0oA1 LEU 56 HG 0.01 0.05 0.02 -0.04 1.64 1.68 2d0oA1 LEU 56 HD13 0.01 -0.06 -0.03 -0.04 0.93 0.81 2d0oA1 LEU 56 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 2d0oA1 VAL 57 H -0.02 0.52 -0.15 -0.55 8.24 8.04 2d0oA1 VAL 57 HA -0.00 0.07 0.19 -0.75 4.13 3.64 2d0oA1 VAL 57 HB 0.00 -0.02 -0.11 -0.04 2.12 1.95 2d0oA1 VAL 57 HG13 -0.04 0.03 -0.19 -0.04 0.97 0.73 2d0oA1 VAL 57 HG23 0.03 -0.00 -0.31 -0.04 0.95 0.63 2d0oA1 ALA 58 H -0.06 0.48 -0.38 -0.55 8.40 7.89 2d0oA1 ALA 58 HA -0.16 0.00 0.29 -0.75 4.34 3.72 2d0oA1 ALA 58 HB3 -0.09 0.07 -0.07 -0.04 1.41 1.27 2d0oA1 ARG 59 H -0.06 0.54 -0.05 -0.55 8.46 8.34 2d0oA1 ARG 59 HA -0.06 0.04 0.48 -0.75 4.34 4.05 2d0oA1 ARG 59 HB2 -0.03 0.10 0.13 -0.04 1.90 2.07 2d0oA1 ARG 59 HB3 -0.02 -0.04 0.03 -0.04 1.80 1.73 2d0oA1 ARG 59 HG2 -0.04 -0.03 0.05 -0.04 1.67 1.61 2d0oA1 ARG 59 HG3 -0.03 0.25 0.10 -0.04 1.67 1.95 2d0oA1 ARG 59 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 2d0oA1 ARG 59 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.10 2d0oA1 GLY 60 H -0.05 0.43 -0.26 -0.55 8.43 8.01 2d0oA1 GLY 60 HA2 0.01 0.00 0.41 -0.51 4.01 3.92 2d0oA1 GLY 60 HA3 0.01 0.01 0.29 -0.51 4.01 3.82 2d0oA1 ALA 61 H -0.25 0.36 -0.32 -0.55 8.40 7.65 2d0oA1 ALA 61 HA -0.70 0.10 0.62 -0.75 4.34 3.61 2d0oA1 ALA 61 HB3 -0.52 -0.04 -0.00 -0.04 1.41 0.81 2d0oA1 GLY 62 H -0.13 0.24 -0.29 -0.55 8.43 7.71 2d0oA1 GLY 62 HA2 -0.07 -0.01 0.32 -0.51 4.01 3.74 2d0oA1 GLY 62 HA3 -0.06 0.02 0.45 -0.51 4.01 3.91 2d0oA1 ILE 63 H -0.16 0.48 0.00 -0.55 8.25 8.02 2d0oA1 ILE 63 HA -0.12 0.20 0.86 -0.75 4.18 4.37 2d0oA1 ILE 63 HB -0.30 -0.06 0.08 -0.04 1.89 1.57 2d0oA1 ILE 63 HG12 -0.29 0.02 -0.10 -0.04 1.49 1.08 2d0oA1 ILE 63 HG13 -0.24 -0.06 -0.47 -0.04 1.21 0.40 2d0oA1 ILE 63 HG23 -0.36 0.03 -0.26 -0.04 0.93 0.30 2d0oA1 ILE 63 HD13 -0.67 -0.01 -0.18 -0.04 0.88 -0.02 2d0oA1 ALA 64 H -0.12 0.16 0.10 -0.55 8.40 7.99 2d0oA1 ALA 64 HA -0.07 0.17 0.78 -0.75 4.34 4.46 2d0oA1 ALA 64 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 2d0oA1 VAL 65 H -0.07 0.19 0.10 -0.55 8.24 7.92 2d0oA1 VAL 65 HA -0.09 0.10 0.37 -0.75 4.13 3.76 2d0oA1 VAL 65 HB -0.05 0.00 0.06 -0.04 2.12 2.09 2d0oA1 VAL 65 HG13 -0.05 0.02 -0.15 -0.04 0.97 0.74 2d0oA1 VAL 65 HG23 -0.05 0.02 -0.11 -0.04 0.95 0.77 2d0oA1 SER 66 H -0.05 0.01 -0.25 -0.55 8.46 7.62 2d0oA1 SER 66 HA -0.04 0.23 0.32 -0.75 4.49 4.25 2d0oA1 SER 66 HB2 -0.02 0.10 0.11 -0.04 3.95 4.09 2d0oA1 SER 66 HB3 -0.03 0.00 0.06 -0.04 3.93 3.92 2d0oA1 ASP 67 H -0.09 0.30 -0.75 -0.55 8.40 7.32 2d0oA1 ASP 67 HA -0.01 0.12 0.65 -0.75 4.63 4.64 2d0oA1 ASP 67 HB2 -0.23 0.21 0.05 -0.04 2.71 2.69 2d0oA1 ASP 67 HB3 -0.12 0.01 0.05 -0.04 2.70 2.59 2d0oA1 ILE 68 H -0.07 0.43 -0.24 -0.55 8.25 7.82 2d0oA1 ILE 68 HA 0.04 -0.00 0.53 -0.75 4.18 4.00 2d0oA1 ILE 68 HB -0.06 0.13 0.06 -0.04 1.89 1.98 2d0oA1 ILE 68 HG12 -0.08 -0.04 -0.14 -0.04 1.49 1.19 2d0oA1 ILE 68 HG13 -0.13 0.04 -0.01 -0.04 1.21 1.07 2d0oA1 ILE 68 HG23 -0.06 -0.06 -0.24 -0.04 0.93 0.52 2d0oA1 ILE 68 HD13 -0.08 -0.03 -0.07 -0.04 0.88 0.66 2d0oA1 SER 69 H 0.00 0.50 0.35 -0.55 8.46 8.76 2d0oA1 SER 69 HA -0.02 0.21 0.77 -0.75 4.49 4.70 2d0oA1 SER 69 HB2 -0.01 -0.05 0.15 -0.04 3.95 4.00 2d0oA1 SER 69 HB3 0.02 0.05 0.09 -0.04 3.93 4.05 2d0oA1 LEU 70 H -0.11 0.19 0.14 -0.55 8.37 8.04 2d0oA1 LEU 70 HA -0.12 0.21 0.54 -0.75 4.35 4.22 2d0oA1 LEU 70 HB2 -0.19 0.13 -0.06 -0.04 1.64 1.48 2d0oA1 LEU 70 HB3 -0.40 -0.06 -0.01 -0.04 1.64 1.14 2d0oA1 LEU 70 HG -0.40 -0.07 -0.46 -0.04 1.64 0.67 2d0oA1 LEU 70 HD13 -0.12 0.03 -0.11 -0.04 0.93 0.69 2d0oA1 LEU 70 HD23 -0.74 -0.01 -0.14 -0.04 0.89 -0.04 2d0oA1 ILE 71 H -0.12 0.76 0.25 -0.55 8.25 8.60 2d0oA1 ILE 71 HA -0.14 0.23 1.02 -0.75 4.18 4.53 2d0oA1 ILE 71 HB -0.07 0.03 0.08 -0.04 1.89 1.88 2d0oA1 ILE 71 HG12 -0.07 -0.03 -0.12 -0.04 1.49 1.23 2d0oA1 ILE 71 HG13 -0.08 -0.01 -0.44 -0.04 1.21 0.63 2d0oA1 ILE 71 HG23 -0.06 -0.04 -0.28 -0.04 0.93 0.50 2d0oA1 ILE 71 HD13 -0.05 0.00 -0.19 -0.04 0.88 0.60 2d0oA1 ARG 72 H -0.16 0.79 0.34 -0.55 8.46 8.88 2d0oA1 ARG 72 HA -0.08 0.30 0.99 -0.75 4.34 4.81 2d0oA1 ARG 72 HB2 -0.14 0.04 0.11 -0.04 1.90 1.87 2d0oA1 ARG 72 HB3 -0.03 -0.08 -0.07 -0.04 1.80 1.58 2d0oA1 ARG 72 HG2 -0.30 -0.01 -0.19 -0.04 1.67 1.13 2d0oA1 ARG 72 HG3 -0.18 0.03 -0.10 -0.04 1.67 1.37 2d0oA1 ARG 72 HD2 0.08 -0.08 -0.14 -0.04 3.22 3.04 2d0oA1 ARG 72 HD3 -0.00 0.14 -0.17 -0.04 3.22 3.15 2d0oA1 ILE 73 H -0.02 0.68 0.32 -0.55 8.25 8.68 2d0oA1 ILE 73 HA -0.01 0.23 1.10 -0.75 4.18 4.74 2d0oA1 ILE 73 HB -0.01 0.00 -0.01 -0.04 1.89 1.83 2d0oA1 ILE 73 HG12 -0.02 -0.02 -0.12 -0.04 1.49 1.29 2d0oA1 ILE 73 HG13 -0.03 0.04 -0.30 -0.04 1.21 0.88 2d0oA1 ILE 73 HG23 -0.00 0.04 0.02 -0.04 0.93 0.95 2d0oA1 ILE 73 HD13 -0.02 -0.01 -0.14 -0.04 0.88 0.67 2d0oA1 ASN 74 H 0.01 0.33 0.31 -0.55 8.53 8.62 2d0oA1 ASN 74 HA 0.02 0.09 0.48 -0.75 4.76 4.59 2d0oA1 ASN 74 HB2 0.02 0.02 -0.10 -0.04 2.88 2.79 2d0oA1 ASN 74 HB3 0.02 0.02 0.04 -0.04 2.79 2.83 2d0oA1 ASN 74 HD21 0.02 0.32 0.09 -0.04 7.03 7.42 2d0oA1 ASN 74 HD22 0.03 -0.02 -0.08 -0.04 7.74 7.63 2d0oA1 GLU 75 H 0.03 0.34 0.04 -0.55 8.60 8.47 2d0oA1 GLU 75 HA 0.02 0.05 0.70 -0.75 4.29 4.29 2d0oA1 GLU 75 HB2 0.02 0.24 0.09 -0.04 2.09 2.40 2d0oA1 GLU 75 HB3 0.03 -0.01 0.14 -0.04 1.99 2.10 2d0oA1 GLU 75 HG2 0.02 0.00 -0.01 -0.04 2.34 2.32 2d0oA1 GLU 75 HG3 0.02 0.01 -0.11 -0.04 2.34 2.22 2d0oA1 ALA 76 H 0.01 0.26 -0.07 -0.55 8.40 8.05 2d0oA1 ALA 76 HA 0.02 -0.09 0.18 -0.75 4.34 3.69 2d0oA1 ALA 76 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2d0oA1 THR 77 H 0.02 -0.02 0.17 -0.55 8.28 7.91 2d0oA1 THR 77 HA -0.01 0.15 0.37 -0.75 4.39 4.15 2d0oA1 THR 77 HB -0.14 0.10 -0.00 -0.04 4.32 4.24 2d0oA1 THR 77 HG23 0.12 -0.02 0.07 -0.04 1.22 1.34 2d0oA1 PRO 78 HA -0.03 0.09 0.37 -0.51 4.44 4.35 2d0oA1 PRO 78 HB2 -0.03 -0.12 -0.10 -0.04 2.28 1.99 2d0oA1 PRO 78 HB3 -0.02 -0.14 -0.24 -0.04 2.02 1.58 2d0oA1 PRO 78 HG2 -0.06 0.09 0.01 -0.04 2.03 2.02 2d0oA1 PRO 78 HG3 -0.02 0.28 -0.15 -0.04 2.03 2.11 2d0oA1 PRO 78 HD2 -0.07 0.01 0.13 -0.04 3.68 3.71 2d0oA1 PRO 78 HD3 -0.02 0.18 0.14 -0.04 3.65 3.91 2d0oA1 VAL 79 H -0.07 0.57 -0.47 -0.55 8.24 7.73 2d0oA1 VAL 79 HA -0.07 0.47 1.06 -0.75 4.13 4.83 2d0oA1 VAL 79 HB -0.14 -0.12 -0.09 -0.04 2.12 1.73 2d0oA1 VAL 79 HG13 -0.03 -0.02 -0.32 -0.04 0.97 0.56 2d0oA1 VAL 79 HG23 -0.49 -0.00 -0.31 -0.04 0.95 0.11 2d0oA1 ILE 80 H -0.02 0.59 0.30 -0.55 8.25 8.57 2d0oA1 ILE 80 HA 0.00 0.06 0.63 -0.75 4.18 4.12 2d0oA1 ILE 80 HB 0.01 -0.03 0.13 -0.04 1.89 1.96 2d0oA1 ILE 80 HG12 -0.01 0.06 -0.00 -0.04 1.49 1.50 2d0oA1 ILE 80 HG13 0.00 -0.05 -0.19 -0.04 1.21 0.94 2d0oA1 ILE 80 HG23 -0.00 -0.00 -0.19 -0.04 0.93 0.69 2d0oA1 ILE 80 HD13 -0.01 0.03 -0.08 -0.04 0.88 0.79 2d0oA1 GLY 81 H 0.02 0.11 0.23 -0.55 8.43 8.24 2d0oA1 GLY 81 HA2 0.01 0.24 1.04 -0.51 4.01 4.80 2d0oA1 GLY 81 HA3 0.01 0.20 0.48 -0.51 4.01 4.19 2d0oA1 ASP 82 H 0.01 0.34 0.37 -0.55 8.40 8.58 2d0oA1 ASP 82 HA 0.01 0.11 0.64 -0.75 4.63 4.64 2d0oA1 ASP 82 HB2 0.05 0.02 -0.21 -0.04 2.71 2.53 2d0oA1 ASP 82 HB3 0.03 -0.00 -0.06 -0.04 2.70 2.62 2d0oA1 VAL 83 H -0.02 0.27 0.23 -0.55 8.24 8.16 2d0oA1 VAL 83 HA -0.02 0.36 1.19 -0.75 4.13 4.91 2d0oA1 VAL 83 HB -0.03 0.07 -0.01 -0.04 2.12 2.11 2d0oA1 VAL 83 HG13 -0.03 -0.05 -0.24 -0.04 0.97 0.61 2d0oA1 VAL 83 HG23 -0.03 0.00 -0.09 -0.04 0.95 0.79 2d0oA1 ALA 84 H -0.02 0.67 0.41 -0.55 8.40 8.92 2d0oA1 ALA 84 HA -0.03 0.13 0.53 -0.75 4.34 4.22 2d0oA1 ALA 84 HB3 -0.02 -0.01 -0.09 -0.04 1.41 1.25 2d0oA1 MET 85 H -0.02 0.26 0.19 -0.55 8.47 8.36 2d0oA1 MET 85 HA -0.01 0.21 0.51 -0.75 4.52 4.48 2d0oA1 MET 85 HB2 -0.01 0.09 -0.16 -0.04 2.15 2.03 2d0oA1 MET 85 HB3 -0.02 -0.03 -0.18 -0.04 2.03 1.76 2d0oA1 MET 85 HG2 -0.02 -0.02 -0.11 -0.04 2.63 2.44 2d0oA1 MET 85 HG3 -0.01 0.00 -0.39 -0.04 2.56 2.12 2d0oA1 MET 85 HE3 -0.02 -0.00 -0.18 -0.04 2.10 1.87 2d0oA1 GLU 86 H -0.01 0.63 0.32 -0.55 8.60 8.99 2d0oA1 GLU 86 HA -0.00 0.13 1.01 -0.75 4.29 4.67 2d0oA1 GLU 86 HB2 -0.00 -0.12 0.01 -0.04 2.09 1.93 2d0oA1 GLU 86 HB3 -0.00 0.02 0.06 -0.04 1.99 2.03 2d0oA1 GLU 86 HG2 -0.00 0.20 0.13 -0.04 2.34 2.63 2d0oA1 GLU 86 HG3 -0.00 0.15 0.15 -0.04 2.34 2.60 2d0oA1 THR 87 H -0.00 0.15 0.20 -0.55 8.28 8.08 2d0oA1 THR 87 HA 0.00 0.09 0.75 -0.75 4.39 4.48 2d0oA1 THR 87 HB 0.00 -0.02 0.15 -0.04 4.32 4.42 2d0oA1 THR 87 HG23 0.01 0.03 0.02 -0.04 1.22 1.23 2d0oA1 ILE 88 H 0.00 0.68 0.36 -0.55 8.25 8.75 2d0oA1 ILE 88 HA 0.00 0.26 1.03 -0.75 4.18 4.72 2d0oA1 ILE 88 HB 0.00 -0.02 0.18 -0.04 1.89 2.01 2d0oA1 ILE 88 HG12 0.00 -0.03 -0.39 -0.04 1.49 1.03 2d0oA1 ILE 88 HG13 0.00 0.04 -0.28 -0.04 1.21 0.93 2d0oA1 ILE 88 HG23 0.00 0.03 -0.33 -0.04 0.93 0.58 2d0oA1 ILE 88 HD13 0.00 0.03 -0.11 -0.04 0.88 0.76 2d0oA1 THR 89 H 0.01 0.25 0.21 -0.55 8.28 8.20 2d0oA1 THR 89 HA 0.00 0.20 0.75 -0.75 4.39 4.59 2d0oA1 THR 89 HB 0.00 0.08 0.03 -0.04 4.32 4.39 2d0oA1 THR 89 HG23 0.00 -0.02 -0.18 -0.04 1.22 0.99 2d0oA1 GLU 90 H 0.00 0.59 0.29 -0.55 8.60 8.93 2d0oA1 GLU 90 HA 0.01 0.14 0.69 -0.75 4.29 4.37 2d0oA1 GLU 90 HB2 0.01 0.00 0.06 -0.04 2.09 2.12 2d0oA1 GLU 90 HB3 0.01 0.02 -0.19 -0.04 1.99 1.78 2d0oA1 GLU 90 HG2 0.00 0.13 -0.10 -0.04 2.34 2.33 2d0oA1 GLU 90 HG3 0.00 -0.02 -0.36 -0.04 2.34 1.92 2d0oA1 THR 91 H 0.01 0.24 0.18 -0.55 8.28 8.16 2d0oA1 THR 91 HA 0.00 0.43 1.06 -0.75 4.39 5.13 2d0oA1 THR 91 HB 0.01 -0.06 0.04 -0.04 4.32 4.27 2d0oA1 THR 91 HG23 -0.00 0.01 -0.14 -0.04 1.22 1.05 2d0oA1 ILE 92 H 0.00 0.64 0.35 -0.55 8.25 8.69 2d0oA1 ILE 92 HA 0.00 0.22 1.05 -0.75 4.18 4.70 2d0oA1 ILE 92 HB -0.00 -0.07 0.06 -0.04 1.89 1.83 2d0oA1 ILE 92 HG12 -0.00 0.02 -0.08 -0.04 1.49 1.39 2d0oA1 ILE 92 HG13 0.00 -0.10 -0.56 -0.04 1.21 0.51 2d0oA1 ILE 92 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.67 2d0oA1 ILE 92 HD13 -0.00 -0.00 -0.10 -0.04 0.88 0.74 2d0oA1 ILE 93 H -0.00 0.76 0.27 -0.55 8.25 8.73 2d0oA1 ILE 93 HA 0.00 0.25 1.09 -0.75 4.18 4.77 2d0oA1 ILE 93 HB -0.00 -0.00 -0.08 -0.04 1.89 1.77 2d0oA1 ILE 93 HG12 0.01 0.06 -0.12 -0.04 1.49 1.40 2d0oA1 ILE 93 HG13 0.00 -0.05 -0.28 -0.04 1.21 0.84 2d0oA1 ILE 93 HG23 0.01 0.00 -0.11 -0.04 0.93 0.79 2d0oA1 ILE 93 HD13 0.01 -0.00 -0.13 -0.04 0.88 0.72 2d0oA1 THR 94 H -0.00 0.66 0.31 -0.55 8.28 8.70 2d0oA1 THR 94 HA -0.01 0.21 1.07 -0.75 4.39 4.91 2d0oA1 THR 94 HB -0.01 -0.01 0.08 -0.04 4.32 4.34 2d0oA1 THR 94 HG23 -0.01 0.02 -0.12 -0.04 1.22 1.07 2d0oA1 GLU 95 H -0.01 0.19 0.18 -0.55 8.60 8.41 2d0oA1 GLU 95 HA -0.01 0.06 0.33 -0.75 4.29 3.92 2d0oA1 GLU 95 HB2 -0.01 0.07 -0.13 -0.04 2.09 1.98 2d0oA1 GLU 95 HB3 -0.01 0.04 0.19 -0.04 1.99 2.17 2d0oA1 GLU 95 HG2 -0.01 0.06 0.01 -0.04 2.34 2.36 2d0oA1 GLU 95 HG3 -0.01 -0.05 -0.16 -0.04 2.34 2.08 2d0oA1 SER 96 H -0.01 0.05 -0.51 -0.55 8.46 7.44 2d0oA1 SER 96 HA -0.00 0.05 0.23 -0.75 4.49 4.01 2d0oA1 SER 96 HB2 -0.00 0.16 -0.18 -0.04 3.95 3.89 2d0oA1 SER 96 HB3 0.00 -0.00 0.11 -0.04 3.93 4.00 2d0oA1 THR 97 H 0.01 0.18 -0.23 -0.55 8.28 7.69 2d0oA1 THR 97 HA 0.01 0.18 0.20 -0.75 4.39 4.02 2d0oA1 THR 97 HB 0.00 0.00 0.02 -0.04 4.32 4.30 2d0oA1 THR 97 HG23 0.02 -0.03 -0.25 -0.04 1.22 0.91 2d0oA1 MET 98 H 0.02 0.14 -0.35 -0.55 8.47 7.74 2d0oA1 MET 98 HA 0.05 0.19 0.70 -0.75 4.52 4.70 2d0oA1 MET 98 HB2 0.05 0.11 -0.09 -0.04 2.15 2.17 2d0oA1 MET 98 HB3 0.03 -0.12 -0.19 -0.04 2.03 1.71 2d0oA1 MET 98 HG2 0.04 0.05 -0.12 -0.04 2.63 2.55 2d0oA1 MET 98 HG3 0.03 0.05 -0.06 -0.04 2.56 2.54 2d0oA1 MET 98 HE3 0.00 0.01 -0.09 -0.04 2.10 1.98 2d0oA1 ILE 99 H 0.05 0.80 0.33 -0.55 8.25 8.88 2d0oA1 ILE 99 HA 0.05 0.02 0.92 -0.75 4.18 4.42 2d0oA1 ILE 99 HB 0.08 -0.01 0.13 -0.04 1.89 2.06 2d0oA1 ILE 99 HG12 0.02 -0.05 -0.13 -0.04 1.49 1.29 2d0oA1 ILE 99 HG13 0.04 0.01 -0.46 -0.04 1.21 0.76 2d0oA1 ILE 99 HG23 0.14 -0.03 -0.14 -0.04 0.93 0.86 2d0oA1 ILE 99 HD13 0.04 0.02 -0.14 -0.04 0.88 0.76 2d0oA1 GLY 100 H 0.11 0.04 0.09 -0.55 8.43 8.12 2d0oA1 GLY 100 HA2 0.05 0.26 0.96 -0.51 4.01 4.77 2d0oA1 GLY 100 HA3 0.03 0.13 0.26 -0.51 4.01 3.93 2d0oA1 HIS 101 H 0.59 0.05 0.04 -0.55 8.41 8.54 2d0oA1 HIS 101 HA -0.02 0.10 0.41 -0.75 4.63 4.36 2d0oA1 HIS 101 HB2 0.04 0.12 0.03 -0.04 3.26 3.41 2d0oA1 HIS 101 HB3 0.04 -0.22 -0.04 -0.04 3.20 2.94 2d0oA1 HIS 101 HD2 0.03 0.01 0.00 -0.04 6.97 6.97 2d0oA1 HIS 101 HE1 0.02 -0.03 -0.16 -0.04 7.75 7.54 2d0oA1 ASN 102 H -0.25 -0.03 -0.30 -0.55 8.53 7.41 2d0oA1 ASN 102 HA -0.19 -0.03 0.33 -0.75 4.76 4.12 2d0oA1 ASN 102 HB2 -0.09 0.09 -0.10 -0.04 2.88 2.74 2d0oA1 ASN 102 HB3 -0.09 0.16 -0.05 -0.04 2.79 2.77 2d0oA1 ASN 102 HD21 -0.04 0.02 0.08 -0.04 7.03 7.05 2d0oA1 ASN 102 HD22 -0.05 0.04 0.07 -0.04 7.74 7.75 2d0oA1 PRO 103 HA -0.07 0.10 0.40 -0.51 4.44 4.36 2d0oA1 PRO 103 HB2 -0.04 -0.14 -0.13 -0.04 2.28 1.94 2d0oA1 PRO 103 HB3 -0.04 0.10 0.01 -0.04 2.02 2.05 2d0oA1 PRO 103 HG2 -0.14 -0.01 -0.05 -0.04 2.03 1.79 2d0oA1 PRO 103 HG3 -0.17 0.22 -0.01 -0.04 2.03 2.04 2d0oA1 PRO 103 HD2 -0.38 0.05 0.10 -0.04 3.68 3.40 2d0oA1 PRO 103 HD3 -1.63 0.01 -0.07 -0.04 3.65 1.92 2d0oA1 LYS 104 H -0.01 0.07 0.16 -0.55 8.42 8.08 2d0oA1 LYS 104 HA -0.02 0.17 0.36 -0.75 4.32 4.08 2d0oA1 LYS 104 HB2 -0.00 -0.09 0.16 -0.04 1.87 1.89 2d0oA1 LYS 104 HB3 -0.01 0.02 0.03 -0.04 1.79 1.78 2d0oA1 LYS 104 HG2 0.00 -0.01 0.07 -0.04 1.46 1.48 2d0oA1 LYS 104 HG3 -0.00 0.05 0.09 -0.04 1.46 1.55 2d0oA1 LYS 104 HD2 -0.00 0.14 0.04 -0.04 1.69 1.83 2d0oA1 LYS 104 HD3 0.01 -0.10 0.14 -0.04 1.68 1.68 2d0oA1 LYS 104 HE2 0.02 0.02 0.05 -0.04 2.99 3.04 2d0oA1 LYS 104 HE3 0.05 0.05 0.05 -0.04 2.99 3.10 2d0oA1 THR 105 H -0.02 -0.05 -0.24 -0.55 8.28 7.42 2d0oA1 THR 105 HA -0.02 0.41 1.12 -0.75 4.39 5.15 2d0oA1 THR 105 HB -0.02 -0.03 0.10 -0.04 4.32 4.33 2d0oA1 THR 105 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.03 2d0oA1 PRO 106 HA -0.01 -0.12 0.59 -0.51 4.44 4.40 2d0oA1 PRO 106 HB2 -0.02 0.15 -0.01 -0.04 2.28 2.36 2d0oA1 PRO 106 HB3 -0.04 -0.12 0.08 -0.04 2.02 1.91 2d0oA1 PRO 106 HG2 -0.02 0.13 -0.08 -0.04 2.03 2.02 2d0oA1 PRO 106 HG3 -0.04 0.03 -0.09 -0.04 2.03 1.88 2d0oA1 PRO 106 HD2 -0.03 0.22 -0.05 -0.04 3.68 3.78 2d0oA1 PRO 106 HD3 -0.04 0.36 -0.34 -0.04 3.65 3.58 2d0oA1 GLY 107 H 0.00 0.50 0.27 -0.55 8.43 8.66 2d0oA1 GLY 107 HA2 -0.00 0.14 0.63 -0.51 4.01 4.27 2d0oA1 GLY 107 HA3 0.01 0.09 0.08 -0.51 4.01 3.68 2d0oA1 GLY 108 H 0.00 0.06 0.13 -0.55 8.43 8.08 2d0oA1 GLY 108 HA2 0.01 -0.00 0.30 -0.51 4.01 3.81 2d0oA1 GLY 108 HA3 0.01 0.31 0.36 -0.51 4.01 4.18 2d0oA1 ALA 109 H 0.00 0.32 -0.05 -0.55 8.40 8.12 2d0oA1 ALA 109 HA -0.00 0.12 0.28 -0.75 4.34 3.98 2d0oA1 ALA 109 HB3 -0.00 0.02 -0.12 -0.04 1.41 1.27 2d0oA1 GLY 110 H -0.00 0.57 0.33 -0.55 8.43 8.78 2d0oA1 GLY 110 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.83 2d0oA1 GLY 110 HA3 -0.00 0.27 0.92 -0.51 4.01 4.70 2d0oA1 LEU 111 H -0.00 0.27 0.23 -0.55 8.37 8.32 2d0oA1 LEU 111 HA -0.01 0.28 1.17 -0.75 4.35 5.04 2d0oA1 LEU 111 HB2 -0.02 -0.11 0.00 -0.04 1.64 1.47 2d0oA1 LEU 111 HB3 -0.01 -0.00 0.16 -0.04 1.64 1.74 2d0oA1 LEU 111 HG -0.02 0.06 -0.30 -0.04 1.64 1.34 2d0oA1 LEU 111 HD13 -0.04 0.03 -0.05 -0.04 0.93 0.83 2d0oA1 LEU 111 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.74 2d0oA1 GLY 112 H 0.00 0.69 0.42 -0.55 8.43 8.99 2d0oA1 GLY 112 HA2 0.01 0.17 1.05 -0.51 4.01 4.72 2d0oA1 GLY 112 HA3 0.01 0.23 0.27 -0.51 4.01 4.02 2d0oA1 THR 113 H 0.01 0.26 0.20 -0.55 8.28 8.19 2d0oA1 THR 113 HA 0.06 0.27 1.00 -0.75 4.39 4.97 2d0oA1 THR 113 HB 0.02 -0.02 0.09 -0.04 4.32 4.37 2d0oA1 THR 113 HG23 0.11 0.05 0.03 -0.04 1.22 1.36 2d0oA1 GLY 114 H 0.08 0.61 0.29 -0.55 8.43 8.88 2d0oA1 GLY 114 HA2 -0.01 0.09 0.26 -0.51 4.01 3.85 2d0oA1 GLY 114 HA3 0.01 0.01 0.06 -0.51 4.01 3.59 2d0oA1 ILE 115 H -0.00 0.61 0.26 -0.55 8.25 8.56 2d0oA1 ILE 115 HA 0.06 0.24 0.51 -0.75 4.18 4.24 2d0oA1 ILE 115 HB 0.28 0.05 0.08 -0.04 1.89 2.25 2d0oA1 ILE 115 HG12 0.04 -0.02 -0.20 -0.04 1.49 1.28 2d0oA1 ILE 115 HG13 0.00 -0.02 0.01 -0.04 1.21 1.16 2d0oA1 ILE 115 HG23 0.12 0.01 -0.32 -0.04 0.93 0.69 2d0oA1 ILE 115 HD13 0.07 0.00 -0.03 -0.04 0.88 0.88 2d0oA1 THR 116 H 0.06 0.53 0.25 -0.55 8.28 8.57 2d0oA1 THR 116 HA 0.06 0.24 0.60 -0.75 4.39 4.54 2d0oA1 THR 116 HB 0.03 -0.02 -0.04 -0.04 4.32 4.24 2d0oA1 THR 116 HG23 0.04 0.03 -0.06 -0.04 1.22 1.20 2d0oA1 ILE 117 H 0.02 0.68 0.38 -0.55 8.25 8.78 2d0oA1 ILE 117 HA -0.02 0.07 0.73 -0.75 4.18 4.20 2d0oA1 ILE 117 HB -0.14 -0.06 0.06 -0.04 1.89 1.72 2d0oA1 ILE 117 HG12 -0.02 0.11 -0.14 -0.04 1.49 1.40 2d0oA1 ILE 117 HG13 -0.11 -0.11 -0.38 -0.04 1.21 0.58 2d0oA1 ILE 117 HG23 -0.09 0.03 -0.33 -0.04 0.93 0.50 2d0oA1 ILE 117 HD13 -0.52 -0.00 -0.22 -0.04 0.88 0.10 2d0oA1 THR 118 H -0.05 0.11 0.17 -0.55 8.28 7.97 2d0oA1 THR 118 HA -0.09 0.34 0.97 -0.75 4.39 4.87 2d0oA1 THR 118 HB -0.01 -0.02 0.20 -0.04 4.32 4.45 2d0oA1 THR 118 HG23 0.00 0.04 0.05 -0.04 1.22 1.28 2d0oA1 PRO 119 HA -0.15 0.15 0.40 -0.51 4.44 4.33 2d0oA1 PRO 119 HB2 -0.14 0.05 -0.03 -0.04 2.28 2.12 2d0oA1 PRO 119 HB3 -0.29 0.06 0.06 -0.04 2.02 1.81 2d0oA1 PRO 119 HG2 -0.49 0.00 0.08 -0.04 2.03 1.58 2d0oA1 PRO 119 HG3 -1.32 0.02 0.06 -0.04 2.03 0.75 2d0oA1 PRO 119 HD2 -0.20 0.08 0.32 -0.04 3.68 3.83 2d0oA1 PRO 119 HD3 -0.33 0.26 0.17 -0.04 3.65 3.71 2d0oA1 GLN 120 H 0.01 0.10 -0.25 -0.55 8.47 7.78 2d0oA1 GLN 120 HA 0.01 0.12 0.41 -0.75 4.36 4.14 2d0oA1 GLN 120 HB2 0.02 0.05 0.08 -0.04 2.15 2.26 2d0oA1 GLN 120 HB3 0.08 -0.01 0.07 -0.04 2.02 2.12 2d0oA1 GLN 120 HG2 0.02 -0.12 -0.03 -0.04 2.40 2.22 2d0oA1 GLN 120 HG3 -0.00 0.07 -0.22 -0.04 2.39 2.19 2d0oA1 GLN 120 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 2d0oA1 GLN 120 HE22 0.01 0.03 -0.05 -0.04 7.69 7.63 2d0oA1 GLU 121 H -0.08 0.40 -0.46 -0.55 8.60 7.91 2d0oA1 GLU 121 HA -0.06 0.09 0.44 -0.75 4.29 4.01 2d0oA1 GLU 121 HB2 -0.14 0.19 0.05 -0.04 2.09 2.14 2d0oA1 GLU 121 HB3 -0.12 0.04 0.05 -0.04 1.99 1.91 2d0oA1 GLU 121 HG2 -0.04 0.03 -0.02 -0.04 2.34 2.27 2d0oA1 GLU 121 HG3 -0.05 -0.14 0.05 -0.04 2.34 2.17 2d0oA1 LEU 122 H -0.15 0.33 -0.32 -0.55 8.37 7.69 2d0oA1 LEU 122 HA -0.26 0.10 0.34 -0.75 4.35 3.78 2d0oA1 LEU 122 HB2 -0.20 0.10 0.06 -0.04 1.64 1.56 2d0oA1 LEU 122 HB3 -0.44 0.03 -0.01 -0.04 1.64 1.18 2d0oA1 LEU 122 HG -0.21 -0.05 -0.03 -0.04 1.64 1.31 2d0oA1 LEU 122 HD13 -0.18 -0.00 -0.04 -0.04 0.93 0.67 2d0oA1 LEU 122 HD23 -0.29 0.01 -0.09 -0.04 0.89 0.47 2d0oA1 LEU 123 H -0.08 0.19 -0.47 -0.55 8.37 7.47 2d0oA1 LEU 123 HA -0.03 0.08 0.40 -0.75 4.35 4.04 2d0oA1 LEU 123 HB2 -0.02 0.09 0.09 -0.04 1.64 1.76 2d0oA1 LEU 123 HB3 -0.01 -0.02 -0.00 -0.04 1.64 1.57 2d0oA1 LEU 123 HG -0.02 -0.01 0.02 -0.04 1.64 1.58 2d0oA1 LEU 123 HD13 -0.05 0.03 0.00 -0.04 0.93 0.87 2d0oA1 LEU 123 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 2d0oA1 THR 124 H -0.03 0.22 -0.24 -0.55 8.28 7.68 2d0oA1 THR 124 HA 0.02 0.19 0.73 -0.75 4.39 4.58 2d0oA1 THR 124 HB 0.00 -0.03 0.10 -0.04 4.32 4.36 2d0oA1 THR 124 HG23 -0.00 -0.02 -0.09 -0.04 1.22 1.07 2d0oA1 ARG 125 H -0.01 0.21 -0.18 -0.55 8.46 7.93 2d0oA1 ARG 125 HA 0.03 0.09 0.58 -0.75 4.34 4.29 2d0oA1 ARG 125 HB2 -0.18 0.20 0.01 -0.04 1.90 1.88 2d0oA1 ARG 125 HB3 -0.19 -0.01 -0.09 -0.04 1.80 1.47 2d0oA1 ARG 125 HG2 -0.84 -0.00 -0.10 -0.04 1.67 0.69 2d0oA1 ARG 125 HG3 0.09 0.06 0.06 -0.04 1.67 1.83 2d0oA1 ARG 125 HD2 -0.06 -0.02 -0.05 -0.04 3.22 3.05 2d0oA1 ARG 125 HD3 -0.21 -0.10 -0.08 -0.04 3.22 2.79 2d0oA1 PRO 126 HA 0.08 0.08 0.52 -0.51 4.44 4.61 2d0oA1 PRO 126 HB2 0.07 -0.10 0.03 -0.04 2.28 2.23 2d0oA1 PRO 126 HB3 0.06 0.05 0.12 -0.04 2.02 2.20 2d0oA1 PRO 126 HG2 0.18 0.01 0.10 -0.04 2.03 2.29 2d0oA1 PRO 126 HG3 0.09 0.04 0.09 -0.04 2.03 2.20 2d0oA1 PRO 126 HD2 0.15 0.07 0.22 -0.04 3.68 4.07 2d0oA1 PRO 126 HD3 0.08 0.19 0.23 -0.04 3.65 4.11 2d0oA1 ALA 127 H -0.06 0.15 0.17 -0.55 8.40 8.11 2d0oA1 ALA 127 HA 0.01 0.13 0.40 -0.75 4.34 4.12 2d0oA1 ALA 127 HB3 -0.68 0.04 0.02 -0.04 1.41 0.75 2d0oA1 ASP 128 H 0.00 -0.01 -0.47 -0.55 8.40 7.38 2d0oA1 ASP 128 HA -0.05 0.20 0.56 -0.75 4.63 4.59 2d0oA1 ASP 128 HB2 -0.03 0.01 0.12 -0.04 2.71 2.77 2d0oA1 ASP 128 HB3 -0.03 -0.02 0.04 -0.04 2.70 2.64 2d0oA1 ALA 129 H -0.04 0.26 -0.32 -0.55 8.40 7.75 2d0oA1 ALA 129 HA -0.16 0.21 0.95 -0.75 4.34 4.59 2d0oA1 ALA 129 HB3 -0.19 0.00 -0.01 -0.04 1.41 1.16 2d0oA1 PRO 130 HA -0.20 0.31 0.78 -0.51 4.44 4.82 2d0oA1 PRO 130 HB2 -0.07 0.21 0.21 -0.04 2.28 2.59 2d0oA1 PRO 130 HB3 -0.07 0.01 0.17 -0.04 2.02 2.09 2d0oA1 PRO 130 HG2 -0.10 -0.08 0.14 -0.04 2.03 1.95 2d0oA1 PRO 130 HG3 -0.06 0.04 0.11 -0.04 2.03 2.07 2d0oA1 PRO 130 HD2 -0.16 0.03 0.27 -0.04 3.68 3.78 2d0oA1 PRO 130 HD3 -0.12 0.19 0.21 -0.04 3.65 3.89 2d0oA1 TYR 131 H 0.02 0.70 0.49 -0.55 8.29 8.95 2d0oA1 TYR 131 HA 0.03 0.15 0.97 -0.75 4.56 4.95 2d0oA1 TYR 131 HB2 0.03 -0.07 -0.05 -0.04 3.06 2.92 2d0oA1 TYR 131 HB3 0.01 0.00 -0.11 -0.04 2.98 2.84 2d0oA1 TYR 131 HD2 0.07 -0.02 -0.09 -0.04 7.15 7.07 2d0oA1 TYR 131 HE2 0.09 0.02 -0.07 -0.04 6.85 6.85 2d0oA1 ILE 132 H 0.14 0.58 -0.14 -0.55 8.25 8.28 2d0oA1 ILE 132 HA 0.06 0.20 0.83 -0.75 4.18 4.52 2d0oA1 ILE 132 HB 0.07 0.00 -0.22 -0.04 1.89 1.70 2d0oA1 ILE 132 HG12 0.05 -0.01 -0.36 -0.04 1.49 1.12 2d0oA1 ILE 132 HG13 0.06 -0.07 -0.63 -0.04 1.21 0.53 2d0oA1 ILE 132 HG23 0.04 -0.02 -0.45 -0.04 0.93 0.46 2d0oA1 ILE 132 HD13 0.07 0.03 -0.40 -0.04 0.88 0.54 2d0oA1 LEU 133 H 0.02 0.52 0.22 -0.55 8.37 8.58 2d0oA1 LEU 133 HA -0.03 0.24 0.60 -0.75 4.35 4.40 2d0oA1 LEU 133 HB2 -0.04 -0.06 0.12 -0.04 1.64 1.61 2d0oA1 LEU 133 HB3 -0.11 -0.06 -0.07 -0.04 1.64 1.36 2d0oA1 LEU 133 HG -0.01 0.08 -0.04 -0.04 1.64 1.63 2d0oA1 LEU 133 HD13 -0.08 -0.02 -0.09 -0.04 0.93 0.71 2d0oA1 LEU 133 HD23 -0.07 -0.00 -0.25 -0.04 0.89 0.52 2d0oA1 VAL 134 H -0.06 0.66 0.40 -0.55 8.24 8.69 2d0oA1 VAL 134 HA -0.02 0.18 0.96 -0.75 4.13 4.49 2d0oA1 VAL 134 HB -0.02 -0.07 0.02 -0.04 2.12 2.01 2d0oA1 VAL 134 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.76 2d0oA1 VAL 134 HG23 0.01 0.04 -0.18 -0.04 0.95 0.78 2d0oA1 VAL 135 H -0.04 0.70 0.25 -0.55 8.24 8.60 2d0oA1 VAL 135 HA -0.25 0.09 0.87 -0.75 4.13 4.09 2d0oA1 VAL 135 HB -0.06 -0.02 0.13 -0.04 2.12 2.13 2d0oA1 VAL 135 HG13 -0.27 0.03 -0.08 -0.04 0.97 0.60 2d0oA1 VAL 135 HG23 -0.20 0.02 -0.28 -0.04 0.95 0.45 2d0oA1 SER 136 H 0.13 0.16 0.20 -0.55 8.46 8.40 2d0oA1 SER 136 HA 0.07 0.14 0.56 -0.75 4.49 4.50 2d0oA1 SER 136 HB2 0.08 0.00 0.19 -0.04 3.95 4.18 2d0oA1 SER 136 HB3 0.12 0.13 0.11 -0.04 3.93 4.25 2d0oA1 SER 137 H 0.06 0.22 0.19 -0.55 8.46 8.39 2d0oA1 SER 137 HA 0.08 0.09 0.47 -0.75 4.49 4.38 2d0oA1 SER 137 HB2 0.03 0.05 0.11 -0.04 3.95 4.10 2d0oA1 SER 137 HB3 0.02 0.00 0.10 -0.04 3.93 4.01 2d0oA1 ALA 138 H 0.10 -0.05 -0.57 -0.55 8.40 7.34 2d0oA1 ALA 138 HA -0.06 0.11 0.39 -0.75 4.34 4.03 2d0oA1 ALA 138 HB3 -0.16 0.00 0.03 -0.04 1.41 1.24 2d0oA1 PHE 139 H 0.30 0.34 -0.42 -0.55 8.34 8.01 2d0oA1 PHE 139 HA -0.01 0.13 0.84 -0.75 4.62 4.83 2d0oA1 PHE 139 HB2 0.01 0.06 0.01 -0.04 3.15 3.18 2d0oA1 PHE 139 HB3 -0.01 0.00 -0.06 -0.04 3.06 2.95 2d0oA1 PHE 139 HD2 -0.01 0.03 -0.04 -0.04 7.28 7.21 2d0oA1 PHE 139 HE2 -0.02 -0.00 -0.01 -0.04 7.38 7.31 2d0oA1 PHE 139 HZ -0.02 -0.02 0.00 -0.04 7.32 7.24 2d0oA1 ASP 140 H 0.05 0.15 0.13 -0.55 8.40 8.18 2d0oA1 ASP 140 HA 0.11 0.17 0.64 -0.75 4.63 4.79 2d0oA1 ASP 140 HB2 -0.00 0.14 0.11 -0.04 2.71 2.92 2d0oA1 ASP 140 HB3 -0.05 -0.06 0.13 -0.04 2.70 2.67 2d0oA1 PHE 141 H 0.36 0.22 0.14 -0.55 8.34 8.51 2d0oA1 PHE 141 HA 0.04 0.09 0.22 -0.75 4.62 4.21 2d0oA1 PHE 141 HB2 0.02 0.06 0.00 -0.04 3.15 3.19 2d0oA1 PHE 141 HB3 0.02 0.01 0.11 -0.04 3.06 3.15 2d0oA1 PHE 141 HD2 0.02 0.02 -0.18 -0.04 7.28 7.09 2d0oA1 PHE 141 HE2 0.01 0.09 -0.05 -0.04 7.38 7.38 2d0oA1 PHE 141 HZ 0.01 0.06 -0.03 -0.04 7.32 7.32 2d0oA1 ALA 142 H -1.07 0.06 -0.26 -0.55 8.40 6.58 2d0oA1 ALA 142 HA -0.48 0.19 0.36 -0.75 4.34 3.66 2d0oA1 ALA 142 HB3 -0.63 0.03 0.02 -0.04 1.41 0.79 2d0oA1 ASP 143 H -0.17 0.11 -0.33 -0.55 8.40 7.46 2d0oA1 ASP 143 HA -0.06 0.13 0.52 -0.75 4.63 4.47 2d0oA1 ASP 143 HB2 0.03 0.07 0.14 -0.04 2.71 2.91 2d0oA1 ASP 143 HB3 0.05 0.03 0.00 -0.04 2.70 2.74 2d0oA1 ILE 144 H 0.01 0.42 -0.12 -0.55 8.25 8.01 2d0oA1 ILE 144 HA -0.02 0.05 0.48 -0.75 4.18 3.93 2d0oA1 ILE 144 HB 0.03 0.07 -0.01 -0.04 1.89 1.94 2d0oA1 ILE 144 HG12 0.11 0.06 -0.11 -0.04 1.49 1.51 2d0oA1 ILE 144 HG13 -0.03 0.00 -0.12 -0.04 1.21 1.02 2d0oA1 ILE 144 HG23 -0.06 0.01 -0.17 -0.04 0.93 0.67 2d0oA1 ILE 144 HD13 -0.32 -0.00 -0.07 -0.04 0.88 0.44 2d0oA1 ALA 145 H -0.02 0.46 -0.23 -0.55 8.40 8.06 2d0oA1 ALA 145 HA 0.01 0.04 0.35 -0.75 4.34 3.99 2d0oA1 ALA 145 HB3 0.02 0.06 0.03 -0.04 1.41 1.48 2d0oA1 SER 146 H -0.04 0.29 -0.38 -0.55 8.46 7.79 2d0oA1 SER 146 HA -0.01 0.07 0.42 -0.75 4.49 4.21 2d0oA1 SER 146 HB2 -0.04 0.08 0.15 -0.04 3.95 4.10 2d0oA1 SER 146 HB3 -0.03 0.08 0.20 -0.04 3.93 4.14 2d0oA1 VAL 147 H -0.02 0.58 -0.06 -0.55 8.24 8.20 2d0oA1 VAL 147 HA -0.03 0.01 0.40 -0.75 4.13 3.75 2d0oA1 VAL 147 HB -0.04 0.06 0.16 -0.04 2.12 2.25 2d0oA1 VAL 147 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.71 2d0oA1 VAL 147 HG23 0.00 0.06 0.03 -0.04 0.95 1.00 2d0oA1 ILE 148 H -0.02 0.60 -0.25 -0.55 8.25 8.03 2d0oA1 ILE 148 HA -0.02 -0.01 0.31 -0.75 4.18 3.70 2d0oA1 ILE 148 HB 0.00 0.12 0.12 -0.04 1.89 2.09 2d0oA1 ILE 148 HG12 -0.02 -0.05 -0.05 -0.04 1.49 1.32 2d0oA1 ILE 148 HG13 -0.03 0.10 0.03 -0.04 1.21 1.27 2d0oA1 ILE 148 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.74 2d0oA1 ILE 148 HD13 -0.00 -0.03 -0.18 -0.04 0.88 0.62 2d0oA1 ASN 149 H 0.00 0.54 -0.13 -0.55 8.53 8.39 2d0oA1 ASN 149 HA 0.02 -0.00 0.40 -0.75 4.76 4.42 2d0oA1 ASN 149 HB2 0.00 0.11 0.22 -0.04 2.88 3.17 2d0oA1 ASN 149 HB3 0.01 -0.04 0.04 -0.04 2.79 2.76 2d0oA1 ASN 149 HD21 0.02 0.43 0.23 -0.04 7.03 7.67 2d0oA1 ASN 149 HD22 0.01 -0.09 0.03 -0.04 7.74 7.65 2d0oA1 ALA 150 H 0.00 0.58 -0.07 -0.55 8.40 8.36 2d0oA1 ALA 150 HA 0.02 0.02 0.49 -0.75 4.34 4.12 2d0oA1 ALA 150 HB3 0.00 0.01 0.09 -0.04 1.41 1.46 2d0oA1 SER 151 H -0.01 0.66 -0.10 -0.55 8.46 8.46 2d0oA1 SER 151 HA 0.03 0.01 0.38 -0.75 4.49 4.15 2d0oA1 SER 151 HB2 -0.02 0.11 0.14 -0.04 3.95 4.13 2d0oA1 SER 151 HB3 -0.09 -0.07 -0.03 -0.04 3.93 3.69 2d0oA1 LEU 152 H 0.05 0.60 -0.16 -0.55 8.37 8.31 2d0oA1 LEU 152 HA 0.10 0.18 0.43 -0.75 4.35 4.30 2d0oA1 LEU 152 HB2 0.04 0.16 0.21 -0.04 1.64 2.01 2d0oA1 LEU 152 HB3 0.04 -0.01 0.01 -0.04 1.64 1.65 2d0oA1 LEU 152 HG 0.03 -0.07 0.02 -0.04 1.64 1.58 2d0oA1 LEU 152 HD13 0.04 0.02 0.04 -0.04 0.93 0.99 2d0oA1 LEU 152 HD23 0.05 0.02 0.02 -0.04 0.89 0.95 2d0oA1 ARG 153 H 0.05 0.44 -0.16 -0.55 8.46 8.24 2d0oA1 ARG 153 HA 0.04 0.01 0.49 -0.75 4.34 4.12 2d0oA1 ARG 153 HB2 0.04 0.12 0.20 -0.04 1.90 2.22 2d0oA1 ARG 153 HB3 0.03 -0.09 0.08 -0.04 1.80 1.78 2d0oA1 ARG 153 HG2 0.03 0.10 0.15 -0.04 1.67 1.90 2d0oA1 ARG 153 HG3 0.02 -0.09 0.01 -0.04 1.67 1.57 2d0oA1 ARG 153 HD2 0.02 -0.04 0.03 -0.04 3.22 3.19 2d0oA1 ARG 153 HD3 0.02 -0.01 0.03 -0.04 3.22 3.23 2d0oA1 ALA 154 H 0.12 0.51 -0.18 -0.55 8.40 8.30 2d0oA1 ALA 154 HA 0.07 0.02 0.52 -0.75 4.34 4.20 2d0oA1 ALA 154 HB3 0.24 -0.03 0.13 -0.04 1.41 1.71 2d0oA1 GLY 155 H 0.08 0.36 -0.75 -0.55 8.43 7.58 2d0oA1 GLY 155 HA2 0.00 0.02 0.28 -0.51 4.01 3.81 2d0oA1 GLY 155 HA3 -0.06 0.01 0.44 -0.51 4.01 3.89 2d0oA1 TYR 156 H 0.28 0.42 -0.11 -0.55 8.29 8.33 2d0oA1 TYR 156 HA 0.07 0.15 0.50 -0.75 4.56 4.51 2d0oA1 TYR 156 HB2 0.05 -0.01 -0.15 -0.04 3.06 2.91 2d0oA1 TYR 156 HB3 0.11 -0.09 -0.07 -0.04 2.98 2.89 2d0oA1 TYR 156 HD2 0.09 0.07 -0.05 -0.04 7.15 7.22 2d0oA1 TYR 156 HE2 0.03 0.10 -0.05 -0.04 6.85 6.89 2d0oA1 GLN 157 H 0.22 0.21 0.04 -0.55 8.47 8.39 2d0oA1 GLN 157 HA 0.07 0.24 0.88 -0.75 4.36 4.80 2d0oA1 GLN 157 HB2 -0.04 0.04 -0.03 -0.04 2.15 2.08 2d0oA1 GLN 157 HB3 -0.01 -0.06 0.05 -0.04 2.02 1.96 2d0oA1 GLN 157 HG2 0.00 -0.00 -0.10 -0.04 2.40 2.26 2d0oA1 GLN 157 HG3 0.00 0.16 -0.24 -0.04 2.39 2.27 2d0oA1 GLN 157 HE21 -0.05 0.05 -0.15 -0.04 6.97 6.78 2d0oA1 GLN 157 HE22 -0.04 0.25 -0.01 -0.04 7.69 7.85 2d0oA1 ILE 158 H 0.10 0.25 -0.13 -0.55 8.25 7.93 2d0oA1 ILE 158 HA 0.12 0.20 0.88 -0.75 4.18 4.63 2d0oA1 ILE 158 HB 0.05 0.04 0.11 -0.04 1.89 2.04 2d0oA1 ILE 158 HG12 0.09 0.00 -0.11 -0.04 1.49 1.43 2d0oA1 ILE 158 HG13 0.12 -0.03 -0.19 -0.04 1.21 1.07 2d0oA1 ILE 158 HG23 0.03 -0.03 -0.12 -0.04 0.93 0.78 2d0oA1 ILE 158 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.77 2d0oA1 THR 159 H 0.05 0.56 0.29 -0.55 8.28 8.63 2d0oA1 THR 159 HA 0.02 0.21 0.71 -0.75 4.39 4.58 2d0oA1 THR 159 HB 0.01 -0.10 0.20 -0.04 4.32 4.39 2d0oA1 THR 159 HG23 0.00 0.04 -0.02 -0.04 1.22 1.20 2d0oA1 GLY 160 H 0.04 0.24 0.13 -0.55 8.43 8.29 2d0oA1 GLY 160 HA2 0.02 0.23 0.41 -0.51 4.01 4.16 2d0oA1 GLY 160 HA3 0.03 -0.00 0.28 -0.51 4.01 3.81 2d0oA1 VAL 161 H 0.02 0.60 0.25 -0.55 8.24 8.56 2d0oA1 VAL 161 HA 0.00 0.16 0.93 -0.75 4.13 4.47 2d0oA1 VAL 161 HB 0.01 -0.03 -0.05 -0.04 2.12 2.01 2d0oA1 VAL 161 HG13 -0.02 -0.03 -0.23 -0.04 0.97 0.66 2d0oA1 VAL 161 HG23 0.00 0.01 -0.32 -0.04 0.95 0.60 2d0oA1 ILE 162 H -0.00 0.75 0.27 -0.55 8.25 8.72 2d0oA1 ILE 162 HA 0.03 0.31 1.03 -0.75 4.18 4.80 2d0oA1 ILE 162 HB 0.01 -0.04 0.18 -0.04 1.89 2.00 2d0oA1 ILE 162 HG12 0.04 0.00 -0.12 -0.04 1.49 1.36 2d0oA1 ILE 162 HG13 0.03 -0.05 -0.40 -0.04 1.21 0.75 2d0oA1 ILE 162 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.78 2d0oA1 ILE 162 HD13 0.04 0.00 -0.17 -0.04 0.88 0.71 2d0oA1 LEU 163 H 0.04 0.71 0.32 -0.55 8.37 8.88 2d0oA1 LEU 163 HA 0.01 0.27 0.99 -0.75 4.35 4.86 2d0oA1 LEU 163 HB2 0.04 -0.08 0.05 -0.04 1.64 1.61 2d0oA1 LEU 163 HB3 0.04 -0.11 0.03 -0.04 1.64 1.55 2d0oA1 LEU 163 HG 0.02 0.06 -0.32 -0.04 1.64 1.36 2d0oA1 LEU 163 HD13 0.05 -0.03 -0.28 -0.04 0.93 0.62 2d0oA1 LEU 163 HD23 0.01 0.04 -0.19 -0.04 0.89 0.71 2d0oA1 GLN 164 H 0.03 0.46 0.27 -0.55 8.47 8.69 2d0oA1 GLN 164 HA 0.01 0.28 0.75 -0.75 4.36 4.64 2d0oA1 GLN 164 HB2 0.02 0.01 0.19 -0.04 2.15 2.32 2d0oA1 GLN 164 HB3 0.04 -0.12 0.11 -0.04 2.02 2.01 2d0oA1 GLN 164 HG2 -0.01 -0.05 -0.15 -0.04 2.40 2.15 2d0oA1 GLN 164 HG3 -0.03 0.29 0.11 -0.04 2.39 2.72 2d0oA1 GLN 164 HE21 -0.04 -0.06 0.12 -0.04 6.97 6.95 2d0oA1 GLN 164 HE22 -0.09 0.26 0.21 -0.04 7.69 8.03 2d0oA1 ARG 165 H 0.04 0.08 0.02 -0.55 8.46 8.05 2d0oA1 ARG 165 HA 0.02 0.20 0.51 -0.75 4.34 4.31 2d0oA1 ARG 165 HB2 0.06 -0.03 -0.01 -0.04 1.90 1.88 2d0oA1 ARG 165 HB3 0.03 0.03 0.02 -0.04 1.80 1.84 2d0oA1 ARG 165 HG2 0.03 0.06 0.03 -0.04 1.67 1.74 2d0oA1 ARG 165 HG3 0.05 -0.11 0.04 -0.04 1.67 1.62 2d0oA1 ARG 165 HD2 0.10 0.11 0.06 -0.04 3.22 3.44 2d0oA1 ARG 165 HD3 0.07 -0.04 0.02 -0.04 3.22 3.22 2d0oA1 ASP 166 H 0.01 0.24 0.10 -0.55 8.40 8.20 2d0oA1 ASP 166 HA 0.02 0.07 0.68 -0.75 4.63 4.64 2d0oA1 ASP 166 HB2 0.01 0.06 0.15 -0.04 2.71 2.89 2d0oA1 ASP 166 HB3 -0.01 0.03 0.24 -0.04 2.70 2.93 2d0oA1 ASP 167 H 0.02 0.43 -0.26 -0.55 8.40 8.04 2d0oA1 ASP 167 HA -0.07 0.24 0.84 -0.75 4.63 4.89 2d0oA1 ASP 167 HB2 0.07 0.05 -0.08 -0.04 2.71 2.71 2d0oA1 ASP 167 HB3 0.09 -0.04 0.11 -0.04 2.70 2.82 2d0oA1 GLY 168 H 0.00 0.16 -0.06 -0.55 8.43 7.98 2d0oA1 GLY 168 HA2 0.02 0.06 0.25 -0.51 4.01 3.83 2d0oA1 GLY 168 HA3 0.01 0.17 0.30 -0.51 4.01 3.98 2d0oA1 VAL 169 H -0.02 0.20 -0.16 -0.55 8.24 7.72 2d0oA1 VAL 169 HA -0.00 0.08 0.41 -0.75 4.13 3.86 2d0oA1 VAL 169 HB -0.04 -0.05 0.01 -0.04 2.12 2.00 2d0oA1 VAL 169 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 2d0oA1 VAL 169 HG23 -0.01 0.06 -0.08 -0.04 0.95 0.88 2d0oA1 LEU 170 H -0.07 0.01 -0.38 -0.55 8.37 7.39 2d0oA1 LEU 170 HA -0.08 0.10 0.27 -0.75 4.35 3.89 2d0oA1 LEU 170 HB2 -0.23 0.02 0.08 -0.04 1.64 1.47 2d0oA1 LEU 170 HB3 -0.69 -0.01 -0.04 -0.04 1.64 0.86 2d0oA1 LEU 170 HG -0.20 -0.04 0.02 -0.04 1.64 1.38 2d0oA1 LEU 170 HD13 -0.60 -0.01 0.04 -0.04 0.93 0.31 2d0oA1 LEU 170 HD23 -0.27 0.02 -0.02 -0.04 0.89 0.58 2d0oA1 VAL 171 H 0.06 0.51 -0.19 -0.55 8.24 8.07 2d0oA1 VAL 171 HA 0.19 0.05 0.36 -0.75 4.13 3.97 2d0oA1 VAL 171 HB 0.06 0.08 0.04 -0.04 2.12 2.27 2d0oA1 VAL 171 HG13 0.05 -0.00 -0.23 -0.04 0.97 0.74 2d0oA1 VAL 171 HG23 0.15 0.04 -0.00 -0.04 0.95 1.09 2d0oA1 SER 172 H 0.04 0.45 -0.10 -0.55 8.46 8.30 2d0oA1 SER 172 HA 0.03 0.04 0.34 -0.75 4.49 4.15 2d0oA1 SER 172 HB2 0.02 -0.00 0.11 -0.04 3.95 4.03 2d0oA1 SER 172 HB3 0.01 0.06 0.19 -0.04 3.93 4.15 2d0oA1 ASN 173 H 0.03 0.60 -0.24 -0.55 8.53 8.38 2d0oA1 ASN 173 HA 0.02 0.02 0.36 -0.75 4.76 4.41 2d0oA1 ASN 173 HB2 0.04 0.11 0.08 -0.04 2.88 3.07 2d0oA1 ASN 173 HB3 0.03 -0.06 0.03 -0.04 2.79 2.75 2d0oA1 ASN 173 HD21 -0.01 -0.06 -0.06 -0.04 7.03 6.86 2d0oA1 ASN 173 HD22 -0.01 -0.05 -0.06 -0.04 7.74 7.58 2d0oA1 ARG 174 H 0.07 0.41 -0.66 -0.55 8.46 7.72 2d0oA1 ARG 174 HA 0.05 0.16 0.80 -0.75 4.34 4.59 2d0oA1 ARG 174 HB2 0.11 0.07 0.09 -0.04 1.90 2.12 2d0oA1 ARG 174 HB3 0.05 -0.10 0.10 -0.04 1.80 1.81 2d0oA1 ARG 174 HG2 0.08 -0.05 -0.02 -0.04 1.67 1.64 2d0oA1 ARG 174 HG3 0.10 0.03 -0.25 -0.04 1.67 1.51 2d0oA1 ARG 174 HD2 0.36 0.19 -0.09 -0.04 3.22 3.63 2d0oA1 ARG 174 HD3 0.14 -0.12 -0.06 -0.04 3.22 3.13 2d0oA1 LEU 175 H 0.03 0.43 -0.15 -0.55 8.37 8.14 2d0oA1 LEU 175 HA 0.02 0.05 0.72 -0.75 4.35 4.39 2d0oA1 LEU 175 HB2 0.02 0.08 0.01 -0.04 1.64 1.71 2d0oA1 LEU 175 HB3 0.02 0.05 -0.03 -0.04 1.64 1.63 2d0oA1 LEU 175 HG 0.03 0.17 -0.17 -0.04 1.64 1.63 2d0oA1 LEU 175 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.77 2d0oA1 LEU 175 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 2d0oA1 GLU 176 H 0.02 0.08 0.15 -0.55 8.60 8.30 2d0oA1 GLU 176 HA 0.02 0.13 0.52 -0.75 4.29 4.20 2d0oA1 GLU 176 HB2 0.02 -0.01 0.11 -0.04 2.09 2.16 2d0oA1 GLU 176 HB3 0.01 0.00 0.04 -0.04 1.99 2.01 2d0oA1 GLU 176 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 2d0oA1 GLU 176 HG3 0.02 0.00 0.04 -0.04 2.34 2.36 2d0oA1 LYS 177 H 0.02 0.06 -0.04 -0.55 8.42 7.91 2d0oA1 LYS 177 HA 0.01 0.21 0.83 -0.75 4.32 4.62 2d0oA1 LYS 177 HB2 0.02 -0.07 -0.05 -0.04 1.87 1.73 2d0oA1 LYS 177 HB3 0.02 0.01 0.01 -0.04 1.79 1.79 2d0oA1 LYS 177 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 2d0oA1 LYS 177 HG3 0.01 0.12 0.01 -0.04 1.46 1.55 2d0oA1 LYS 177 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 2d0oA1 LYS 177 HD3 0.01 0.06 0.10 -0.04 1.68 1.81 2d0oA1 LYS 177 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 2d0oA1 LYS 177 HE3 0.01 -0.03 -0.12 -0.04 2.99 2.82 2d0oA1 PRO 178 HA 0.01 0.01 0.40 -0.51 4.44 4.36 2d0oA1 PRO 178 HB2 0.01 0.03 -0.03 -0.04 2.28 2.25 2d0oA1 PRO 178 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 2d0oA1 PRO 178 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 2d0oA1 PRO 178 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 2d0oA1 PRO 178 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 2d0oA1 PRO 178 HD3 0.01 0.18 0.12 -0.04 3.65 3.92 2d0oA1 LEU 179 H 0.01 0.16 0.20 -0.55 8.37 8.19 2d0oA1 LEU 179 HA 0.01 0.25 0.66 -0.75 4.35 4.51 2d0oA1 LEU 179 HB2 0.02 -0.14 -0.17 -0.04 1.64 1.30 2d0oA1 LEU 179 HB3 0.02 0.04 -0.19 -0.04 1.64 1.46 2d0oA1 LEU 179 HG 0.02 0.13 -0.48 -0.04 1.64 1.27 2d0oA1 LEU 179 HD13 0.02 -0.06 -0.22 -0.04 0.93 0.63 2d0oA1 LEU 179 HD23 0.02 0.04 -0.02 -0.04 0.89 0.89 2d0oA1 PRO 180 HA 0.01 0.14 0.43 -0.51 4.44 4.50 2d0oA1 PRO 180 HB2 0.01 -0.07 -0.28 -0.04 2.28 1.90 2d0oA1 PRO 180 HB3 0.00 0.05 -0.25 -0.04 2.02 1.78 2d0oA1 PRO 180 HG2 0.01 -0.10 0.09 -0.04 2.03 1.99 2d0oA1 PRO 180 HG3 0.01 0.02 -0.28 -0.04 2.03 1.74 2d0oA1 PRO 180 HD2 0.01 0.27 0.14 -0.04 3.68 4.07 2d0oA1 PRO 180 HD3 0.01 0.17 -0.02 -0.04 3.65 3.77 2d0oA1 ILE 181 H 0.01 0.73 0.16 -0.55 8.25 8.60 2d0oA1 ILE 181 HA 0.02 0.33 0.98 -0.75 4.18 4.75 2d0oA1 ILE 181 HB 0.02 -0.13 0.14 -0.04 1.89 1.88 2d0oA1 ILE 181 HG12 0.02 0.01 -0.25 -0.04 1.49 1.22 2d0oA1 ILE 181 HG13 0.02 0.17 -0.69 -0.04 1.21 0.66 2d0oA1 ILE 181 HG23 0.02 -0.04 -0.27 -0.04 0.93 0.60 2d0oA1 ILE 181 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.68 2d0oA1 VAL 182 H 0.03 0.49 0.20 -0.55 8.24 8.41 2d0oA1 VAL 182 HA 0.02 0.10 0.85 -0.75 4.13 4.35 2d0oA1 VAL 182 HB 0.06 0.00 0.13 -0.04 2.12 2.27 2d0oA1 VAL 182 HG13 0.13 0.00 -0.18 -0.04 0.97 0.88 2d0oA1 VAL 182 HG23 0.02 0.02 -0.12 -0.04 0.95 0.83 2d0oA1 ASP 183 H 0.04 0.16 0.13 -0.55 8.40 8.19 2d0oA1 ASP 183 HA 0.06 0.20 0.98 -0.75 4.63 5.12 2d0oA1 ASP 183 HB2 0.04 0.18 0.25 -0.04 2.71 3.14 2d0oA1 ASP 183 HB3 0.03 -0.03 -0.08 -0.04 2.70 2.58 2d0oA1 GLU 184 H 0.06 0.36 -0.26 -0.55 8.60 8.21 2d0oA1 GLU 184 HA 0.04 0.19 0.10 -0.75 4.29 3.87 2d0oA1 GLU 184 HB2 0.21 0.16 -0.07 -0.04 2.09 2.35 2d0oA1 GLU 184 HB3 0.11 0.01 0.18 -0.04 1.99 2.24 2d0oA1 GLU 184 HG2 0.04 -0.04 -0.09 -0.04 2.34 2.21 2d0oA1 GLU 184 HG3 0.05 -0.12 -0.21 -0.04 2.34 2.02 2d0oA1 VAL 185 H 0.03 0.50 -0.06 -0.55 8.24 8.16 2d0oA1 VAL 185 HA -0.20 0.06 0.73 -0.75 4.13 3.96 2d0oA1 VAL 185 HB 0.00 0.00 -0.08 -0.04 2.12 2.00 2d0oA1 VAL 185 HG13 -0.02 -0.04 -0.35 -0.04 0.97 0.52 2d0oA1 VAL 185 HG23 0.03 0.01 -0.24 -0.04 0.95 0.70 2d0oA1 LEU 186 H -0.12 0.19 0.20 -0.55 8.37 8.10 2d0oA1 LEU 186 HA -0.14 0.04 0.23 -0.75 4.35 3.72 2d0oA1 LEU 186 HB2 -0.13 0.05 0.14 -0.04 1.64 1.66 2d0oA1 LEU 186 HB3 -0.34 0.04 0.13 -0.04 1.64 1.43 2d0oA1 LEU 186 HG -0.16 0.01 0.01 -0.04 1.64 1.46 2d0oA1 LEU 186 HD13 -0.39 -0.00 -0.04 -0.04 0.93 0.45 2d0oA1 LEU 186 HD23 -0.40 -0.01 -0.03 -0.04 0.89 0.41 2d0oA1 TYR 187 H 0.06 0.62 0.07 -0.55 8.29 8.48 2d0oA1 TYR 187 HA -0.01 0.11 0.72 -0.75 4.56 4.63 2d0oA1 TYR 187 HB2 -0.02 0.06 0.26 -0.04 3.06 3.32 2d0oA1 TYR 187 HB3 -0.01 -0.04 0.16 -0.04 2.98 3.05 2d0oA1 TYR 187 HD2 -0.01 0.05 -0.02 -0.04 7.15 7.13 2d0oA1 TYR 187 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.75 2d0oA1 ILE 188 H -0.00 0.45 -0.25 -0.55 8.25 7.90 2d0oA1 ILE 188 HA 0.03 0.07 0.10 -0.75 4.18 3.62 2d0oA1 ILE 188 HB 0.01 0.20 0.04 -0.04 1.89 2.10 2d0oA1 ILE 188 HG12 0.02 -0.09 -0.44 -0.04 1.49 0.94 2d0oA1 ILE 188 HG13 0.02 0.02 -0.20 -0.04 1.21 1.02 2d0oA1 ILE 188 HG23 0.03 -0.04 -0.06 -0.04 0.93 0.82 2d0oA1 ILE 188 HD13 0.01 0.01 -0.27 -0.04 0.88 0.59 2d0oA1 ASP 189 H 0.06 0.07 -0.36 -0.55 8.40 7.63 2d0oA1 ASP 189 HA 0.04 0.14 0.31 -0.75 4.63 4.37 2d0oA1 ASP 189 HB2 0.04 0.05 0.11 -0.04 2.71 2.86 2d0oA1 ASP 189 HB3 0.04 -0.08 0.04 -0.04 2.70 2.66 2d0oA1 ARG 190 H 0.07 0.42 -0.52 -0.55 8.46 7.88 2d0oA1 ARG 190 HA 0.03 0.16 0.78 -0.75 4.34 4.56 2d0oA1 ARG 190 HB2 0.06 0.13 0.04 -0.04 1.90 2.09 2d0oA1 ARG 190 HB3 0.00 -0.03 0.05 -0.04 1.80 1.79 2d0oA1 ARG 190 HG2 0.03 0.04 -0.11 -0.04 1.67 1.59 2d0oA1 ARG 190 HG3 0.11 -0.10 -0.08 -0.04 1.67 1.56 2d0oA1 ARG 190 HD2 -0.11 0.02 -0.01 -0.04 3.22 3.08 2d0oA1 ARG 190 HD3 -0.06 -0.00 -0.01 -0.04 3.22 3.11 2d0oA1 ILE 191 H 0.04 0.21 -0.19 -0.55 8.25 7.76 2d0oA1 ILE 191 HA 0.02 0.13 0.49 -0.75 4.18 4.06 2d0oA1 ILE 191 HB 0.02 0.03 0.04 -0.04 1.89 1.94 2d0oA1 ILE 191 HG12 0.03 0.00 -0.08 -0.04 1.49 1.40 2d0oA1 ILE 191 HG13 0.03 -0.04 -0.02 -0.04 1.21 1.14 2d0oA1 ILE 191 HG23 0.02 0.02 -0.24 -0.04 0.93 0.69 2d0oA1 ILE 191 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.75 2d0oA1 PRO 192 HA 0.01 -0.01 0.42 -0.51 4.44 4.34 2d0oA1 PRO 192 HB2 -0.01 -0.00 -0.06 -0.04 2.28 2.17 2d0oA1 PRO 192 HB3 -0.00 -0.01 0.07 -0.04 2.02 2.04 2d0oA1 PRO 192 HG2 -0.00 -0.05 0.04 -0.04 2.03 1.97 2d0oA1 PRO 192 HG3 -0.00 0.13 0.05 -0.04 2.03 2.16 2d0oA1 PRO 192 HD2 0.01 0.03 0.23 -0.04 3.68 3.91 2d0oA1 PRO 192 HD3 0.01 0.24 0.28 -0.04 3.65 4.13 2d0oA1 LEU 193 H 0.01 0.10 0.17 -0.55 8.37 8.10 2d0oA1 LEU 193 HA 0.01 0.13 0.67 -0.75 4.35 4.41 2d0oA1 LEU 193 HB2 0.01 -0.03 0.08 -0.04 1.64 1.66 2d0oA1 LEU 193 HB3 0.01 -0.00 0.02 -0.04 1.64 1.62 2d0oA1 LEU 193 HG 0.01 0.22 -0.08 -0.04 1.64 1.76 2d0oA1 LEU 193 HD13 0.01 -0.04 -0.02 -0.04 0.93 0.84 2d0oA1 LEU 193 HD23 0.00 -0.03 -0.24 -0.04 0.89 0.59 2d0oA1 GLY 194 H 0.02 0.67 0.28 -0.55 8.43 8.86 2d0oA1 GLY 194 HA2 0.04 0.04 0.35 -0.51 4.01 3.92 2d0oA1 GLY 194 HA3 0.01 0.07 0.55 -0.51 4.01 4.14 2d0oA1 MET 195 H 0.01 0.12 -0.25 -0.55 8.47 7.80 2d0oA1 MET 195 HA -0.02 0.19 0.93 -0.75 4.52 4.86 2d0oA1 MET 195 HB2 -0.03 0.02 -0.14 -0.04 2.15 1.96 2d0oA1 MET 195 HB3 -0.07 0.18 -0.03 -0.04 2.03 2.06 2d0oA1 MET 195 HG2 -0.03 0.02 -0.11 -0.04 2.63 2.47 2d0oA1 MET 195 HG3 -0.02 0.02 -0.36 -0.04 2.56 2.17 2d0oA1 MET 195 HE3 -0.02 -0.02 -0.01 -0.04 2.10 2.01 2d0oA1 LEU 196 H -0.08 0.16 0.17 -0.55 8.37 8.08 2d0oA1 LEU 196 HA 0.01 0.07 0.44 -0.75 4.35 4.12 2d0oA1 LEU 196 HB2 -0.08 -0.01 0.17 -0.04 1.64 1.68 2d0oA1 LEU 196 HB3 -0.26 -0.04 0.06 -0.04 1.64 1.36 2d0oA1 LEU 196 HG 0.03 -0.02 0.02 -0.04 1.64 1.62 2d0oA1 LEU 196 HD13 0.16 0.01 0.00 -0.04 0.93 1.06 2d0oA1 LEU 196 HD23 0.14 0.02 -0.01 -0.04 0.89 1.00 2d0oA1 ALA 197 H 0.10 0.60 0.40 -0.55 8.40 8.96 2d0oA1 ALA 197 HA 0.21 0.12 0.90 -0.75 4.34 4.82 2d0oA1 ALA 197 HB3 0.08 0.00 -0.02 -0.04 1.41 1.43 2d0oA1 ALA 198 H 0.23 0.70 0.40 -0.55 8.40 9.19 2d0oA1 ALA 198 HA 0.06 0.33 0.98 -0.75 4.34 4.96 2d0oA1 ALA 198 HB3 -0.12 -0.02 -0.01 -0.04 1.41 1.22 2d0oA1 ILE 199 H 0.01 0.74 0.39 -0.55 8.25 8.85 2d0oA1 ILE 199 HA 0.02 0.26 1.11 -0.75 4.18 4.82 2d0oA1 ILE 199 HB 0.04 -0.03 -0.18 -0.04 1.89 1.68 2d0oA1 ILE 199 HG12 0.02 -0.00 -0.28 -0.04 1.49 1.18 2d0oA1 ILE 199 HG13 0.03 0.09 0.06 -0.04 1.21 1.35 2d0oA1 ILE 199 HG23 0.02 0.00 -0.03 -0.04 0.93 0.89 2d0oA1 ILE 199 HD13 0.03 -0.08 -0.14 -0.04 0.88 0.65 2d0oA1 GLU 200 H 0.00 0.58 0.37 -0.55 8.60 9.01 2d0oA1 GLU 200 HA -0.01 0.44 1.09 -0.75 4.29 5.06 2d0oA1 GLU 200 HB2 -0.02 -0.03 -0.13 -0.04 2.09 1.87 2d0oA1 GLU 200 HB3 -0.02 -0.07 0.02 -0.04 1.99 1.88 2d0oA1 GLU 200 HG2 -0.02 0.07 -0.26 -0.04 2.34 2.09 2d0oA1 GLU 200 HG3 -0.01 0.20 0.00 -0.04 2.34 2.49 2d0oA1 VAL 201 H -0.01 0.61 0.30 -0.55 8.24 8.60 2d0oA1 VAL 201 HA -0.01 0.35 1.00 -0.75 4.13 4.72 2d0oA1 VAL 201 HB -0.00 -0.13 -0.09 -0.04 2.12 1.86 2d0oA1 VAL 201 HG13 -0.01 0.06 -0.30 -0.04 0.97 0.68 2d0oA1 VAL 201 HG23 -0.00 -0.05 -0.31 -0.04 0.95 0.55 2d0oA1 ALA 202 H -0.02 0.80 0.27 -0.55 8.40 8.91 2d0oA1 ALA 202 HA -0.01 0.02 0.89 -0.75 4.34 4.49 2d0oA1 ALA 202 HB3 -0.01 0.00 -0.33 -0.04 1.41 1.03 2d0oA1 VAL 203 H -0.01 0.02 0.08 -0.55 8.24 7.78 2d0oA1 VAL 203 HA -0.01 0.16 0.43 -0.75 4.13 3.96 2d0oA1 VAL 203 HB -0.00 0.05 0.06 -0.04 2.12 2.19 2d0oA1 VAL 203 HG13 -0.00 -0.01 -0.00 -0.04 0.97 0.91 2d0oA1 VAL 203 HG23 -0.00 0.01 -0.10 -0.04 0.95 0.81 2d0oA1 PRO 204 HA -0.01 0.07 0.47 -0.51 4.44 4.46 2d0oA1 PRO 204 HB2 -0.01 0.00 0.03 -0.04 2.28 2.27 2d0oA1 PRO 204 HB3 -0.01 0.06 0.17 -0.04 2.02 2.20 2d0oA1 PRO 204 HG2 -0.00 -0.00 0.09 -0.04 2.03 2.08 2d0oA1 PRO 204 HG3 -0.01 0.03 0.11 -0.04 2.03 2.12 2d0oA1 PRO 204 HD2 -0.01 0.03 0.21 -0.04 3.68 3.88 2d0oA1 PRO 204 HD3 -0.01 0.19 0.21 -0.04 3.65 4.00 2d0oA1 GLY 205 H -0.01 0.14 0.20 -0.55 8.43 8.21 2d0oA1 GLY 205 HA2 -0.00 -0.04 0.37 -0.51 4.01 3.83 2d0oA1 GLY 205 HA3 -0.00 0.09 0.65 -0.51 4.01 4.23 2d0oA1 LYS 206 H -0.01 0.45 -0.16 -0.55 8.42 8.15 2d0oA1 LYS 206 HA -0.01 0.12 0.72 -0.75 4.32 4.40 2d0oA1 LYS 206 HB2 -0.01 0.07 -0.07 -0.04 1.87 1.82 2d0oA1 LYS 206 HB3 -0.01 -0.06 0.10 -0.04 1.79 1.79 2d0oA1 LYS 206 HG2 -0.00 0.13 -0.13 -0.04 1.46 1.42 2d0oA1 LYS 206 HG3 -0.00 0.05 -0.36 -0.04 1.46 1.10 2d0oA1 LYS 206 HD2 -0.00 -0.05 -0.05 -0.04 1.69 1.55 2d0oA1 LYS 206 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.62 2d0oA1 LYS 206 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.90 2d0oA1 LYS 206 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 2d0oA1 VAL 207 H -0.01 0.15 0.13 -0.55 8.24 7.96 2d0oA1 VAL 207 HA -0.02 0.27 0.90 -0.75 4.13 4.53 2d0oA1 VAL 207 HB -0.02 0.01 0.02 -0.04 2.12 2.08 2d0oA1 VAL 207 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.68 2d0oA1 VAL 207 HG23 -0.01 0.00 -0.10 -0.04 0.95 0.81 2d0oA1 ILE 208 H -0.02 0.65 0.16 -0.55 8.25 8.49 2d0oA1 ILE 208 HA -0.02 0.05 0.40 -0.75 4.18 3.86 2d0oA1 ILE 208 HB -0.02 -0.25 -0.05 -0.04 1.89 1.52 2d0oA1 ILE 208 HG12 -0.02 0.27 0.02 -0.04 1.49 1.71 2d0oA1 ILE 208 HG13 -0.02 -0.12 -0.35 -0.04 1.21 0.67 2d0oA1 ILE 208 HG23 -0.02 0.04 -0.43 -0.04 0.93 0.48 2d0oA1 ILE 208 HD13 -0.02 0.01 -0.27 -0.04 0.88 0.56 2d0oA1 GLU 209 H -0.02 -0.05 0.13 -0.55 8.60 8.11 2d0oA1 GLU 209 HA -0.02 0.21 0.58 -0.75 4.29 4.31 2d0oA1 GLU 209 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 2d0oA1 GLU 209 HB3 -0.01 0.13 -0.11 -0.04 1.99 1.96 2d0oA1 GLU 209 HG2 -0.01 -0.05 -0.05 -0.04 2.34 2.18 2d0oA1 GLU 209 HG3 -0.01 -0.02 -0.11 -0.04 2.34 2.16 2d0oA1 THR 210 H -0.03 -0.04 0.10 -0.55 8.28 7.76 2d0oA1 THR 210 HA -0.02 0.27 0.99 -0.75 4.39 4.87 2d0oA1 THR 210 HB -0.04 -0.05 0.08 -0.04 4.32 4.27 2d0oA1 THR 210 HG23 -0.07 0.01 -0.20 -0.04 1.22 0.92 2d0oA1 LEU 211 H -0.04 0.07 -0.03 -0.55 8.37 7.83 2d0oA1 LEU 211 HA -0.08 0.13 0.13 -0.75 4.35 3.79 2d0oA1 LEU 211 HB2 -0.03 0.01 -0.12 -0.04 1.64 1.46 2d0oA1 LEU 211 HB3 -0.04 0.07 -0.07 -0.04 1.64 1.57 2d0oA1 LEU 211 HG -0.05 -0.08 -0.13 -0.04 1.64 1.33 2d0oA1 LEU 211 HD13 -0.02 -0.00 -0.33 -0.04 0.93 0.54 2d0oA1 LEU 211 HD23 -0.14 0.02 -0.22 -0.04 0.89 0.50 2d0oA1 SER 212 H -0.03 -0.05 -0.81 -0.55 8.46 7.02 2d0oA1 SER 212 HA -0.03 0.32 0.68 -0.75 4.49 4.70 2d0oA1 SER 212 HB2 -0.03 0.04 -0.10 -0.04 3.95 3.82 2d0oA1 SER 212 HB3 -0.03 0.03 -0.35 -0.04 3.93 3.55 2d0oA1 ASN 213 H -0.04 0.41 -0.46 -0.55 8.53 7.89 2d0oA1 ASN 213 HA -0.05 0.25 0.78 -0.75 4.76 4.98 2d0oA1 ASN 213 HB2 -0.01 0.13 -0.08 -0.04 2.88 2.87 2d0oA1 ASN 213 HB3 -0.01 0.10 0.14 -0.04 2.79 2.98 2d0oA1 ASN 213 HD21 0.16 0.00 -0.05 -0.04 7.03 7.10 2d0oA1 ASN 213 HD22 0.05 0.14 0.00 -0.04 7.74 7.89 2d0oA1 PRO 214 HA -0.11 0.11 0.35 -0.51 4.44 4.28 2d0oA1 PRO 214 HB2 -0.36 0.05 -0.06 -0.04 2.28 1.87 2d0oA1 PRO 214 HB3 -0.17 0.08 0.04 -0.04 2.02 1.93 2d0oA1 PRO 214 HG2 -0.67 -0.03 0.07 -0.04 2.03 1.36 2d0oA1 PRO 214 HG3 -0.27 0.09 0.07 -0.04 2.03 1.88 2d0oA1 PRO 214 HD2 -0.15 0.11 0.20 -0.04 3.68 3.79 2d0oA1 PRO 214 HD3 -0.12 0.23 0.10 -0.04 3.65 3.81 2d0oA1 TYR 215 H -0.29 0.14 -0.23 -0.55 8.29 7.37 2d0oA1 TYR 215 HA -0.01 0.11 0.46 -0.75 4.56 4.36 2d0oA1 TYR 215 HB2 -0.02 0.02 -0.03 -0.04 3.06 2.99 2d0oA1 TYR 215 HB3 -0.01 0.05 0.02 -0.04 2.98 2.99 2d0oA1 TYR 215 HD2 -0.01 0.03 -0.03 -0.04 7.15 7.10 2d0oA1 TYR 215 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 2d0oA1 GLY 216 H 0.01 0.23 -0.37 -0.55 8.43 7.75 2d0oA1 GLY 216 HA2 -0.00 0.05 0.59 -0.51 4.01 4.14 2d0oA1 GLY 216 HA3 -0.02 0.22 0.37 -0.51 4.01 4.07 2d0oA1 ILE 217 H -0.06 0.51 -0.05 -0.55 8.25 8.10 2d0oA1 ILE 217 HA -0.27 -0.01 0.43 -0.75 4.18 3.58 2d0oA1 ILE 217 HB -0.05 0.11 0.07 -0.04 1.89 1.99 2d0oA1 ILE 217 HG12 -0.12 -0.08 -0.05 -0.04 1.49 1.20 2d0oA1 ILE 217 HG13 -0.07 0.07 -0.07 -0.04 1.21 1.10 2d0oA1 ILE 217 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 2d0oA1 ILE 217 HD13 -0.02 0.04 -0.09 -0.04 0.88 0.77 2d0oA1 ALA 218 H -0.00 0.38 -0.27 -0.55 8.40 7.96 2d0oA1 ALA 218 HA 0.06 0.06 0.42 -0.75 4.34 4.13 2d0oA1 ALA 218 HB3 0.09 0.01 0.06 -0.04 1.41 1.54 2d0oA1 THR 219 H -0.01 0.20 -0.55 -0.55 8.28 7.37 2d0oA1 THR 219 HA 0.01 0.02 0.39 -0.75 4.39 4.05 2d0oA1 THR 219 HB -0.03 0.11 0.16 -0.04 4.32 4.52 2d0oA1 THR 219 HG23 -0.02 -0.03 -0.15 -0.04 1.22 0.98 2d0oA1 VAL 220 H -0.16 0.40 -0.14 -0.55 8.24 7.79 2d0oA1 VAL 220 HA -0.06 0.03 0.24 -0.75 4.13 3.58 2d0oA1 VAL 220 HB -0.26 -0.03 -0.06 -0.04 2.12 1.72 2d0oA1 VAL 220 HG13 -0.13 -0.00 -0.06 -0.04 0.97 0.74 2d0oA1 VAL 220 HG23 -0.79 0.03 -0.00 -0.04 0.95 0.15 2d0oA1 PHE 221 H -0.21 0.60 -0.17 -0.55 8.34 8.00 2d0oA1 PHE 221 HA 0.00 0.08 0.75 -0.75 4.62 4.70 2d0oA1 PHE 221 HB2 0.01 0.02 0.03 -0.04 3.15 3.18 2d0oA1 PHE 221 HB3 0.01 -0.04 -0.07 -0.04 3.06 2.92 2d0oA1 PHE 221 HD2 0.00 0.09 -0.21 -0.04 7.28 7.12 2d0oA1 PHE 221 HE2 0.00 0.00 -0.41 -0.04 7.38 6.94 2d0oA1 PHE 221 HZ 0.01 0.15 -0.27 -0.04 7.32 7.16 2d0oA1 ASN 222 H 0.13 0.09 -0.06 -0.55 8.53 8.14 2d0oA1 ASN 222 HA 0.06 0.24 0.25 -0.75 4.76 4.55 2d0oA1 ASN 222 HB2 0.05 0.04 0.10 -0.04 2.88 3.02 2d0oA1 ASN 222 HB3 0.05 -0.08 0.17 -0.04 2.79 2.89 2d0oA1 ASN 222 HD21 0.02 -0.08 -0.04 -0.04 7.03 6.90 2d0oA1 ASN 222 HD22 0.03 0.11 0.00 -0.04 7.74 7.83 2d0oA1 LEU 223 H 0.08 0.73 0.60 -0.55 8.37 9.24 2d0oA1 LEU 223 HA 0.07 -0.03 0.28 -0.75 4.35 3.91 2d0oA1 LEU 223 HB2 0.08 -0.06 0.10 -0.04 1.64 1.71 2d0oA1 LEU 223 HB3 0.07 -0.13 -0.07 -0.04 1.64 1.46 2d0oA1 LEU 223 HG 0.18 0.47 -0.00 -0.04 1.64 2.25 2d0oA1 LEU 223 HD13 0.12 -0.04 -0.27 -0.04 0.93 0.70 2d0oA1 LEU 223 HD23 0.12 -0.04 -0.20 -0.04 0.89 0.74 2d0oA1 SER 224 H 0.04 0.06 0.19 -0.55 8.46 8.20 2d0oA1 SER 224 HA 0.03 0.23 0.66 -0.75 4.49 4.65 2d0oA1 SER 224 HB2 0.02 0.03 0.19 -0.04 3.95 4.14 2d0oA1 SER 224 HB3 0.02 0.13 0.16 -0.04 3.93 4.20 2d0oA1 PRO 225 HA 0.07 0.13 0.43 -0.51 4.44 4.55 2d0oA1 PRO 225 HB2 0.04 0.04 -0.00 -0.04 2.28 2.32 2d0oA1 PRO 225 HB3 0.06 0.08 0.10 -0.04 2.02 2.22 2d0oA1 PRO 225 HG2 0.02 0.00 0.10 -0.04 2.03 2.12 2d0oA1 PRO 225 HG3 0.03 0.09 0.09 -0.04 2.03 2.20 2d0oA1 PRO 225 HD2 0.03 0.08 0.26 -0.04 3.68 4.00 2d0oA1 PRO 225 HD3 0.03 0.23 0.19 -0.04 3.65 4.07 2d0oA1 GLU 226 H 0.03 0.12 -0.20 -0.55 8.60 8.00 2d0oA1 GLU 226 HA 0.02 0.12 0.51 -0.75 4.29 4.18 2d0oA1 GLU 226 HB2 0.02 -0.01 0.10 -0.04 2.09 2.16 2d0oA1 GLU 226 HB3 0.01 0.05 -0.03 -0.04 1.99 1.99 2d0oA1 GLU 226 HG2 0.01 0.03 0.00 -0.04 2.34 2.34 2d0oA1 GLU 226 HG3 0.01 0.02 0.02 -0.04 2.34 2.36 2d0oA1 GLU 227 H 0.03 0.05 -0.18 -0.55 8.60 7.95 2d0oA1 GLU 227 HA 0.02 0.10 0.42 -0.75 4.29 4.07 2d0oA1 GLU 227 HB2 0.04 0.03 0.11 -0.04 2.09 2.23 2d0oA1 GLU 227 HB3 0.04 0.09 -0.02 -0.04 1.99 2.07 2d0oA1 GLU 227 HG2 0.02 0.10 0.03 -0.04 2.34 2.45 2d0oA1 GLU 227 HG3 0.02 -0.11 0.05 -0.04 2.34 2.26 2d0oA1 THR 228 H 0.04 0.38 -0.41 -0.55 8.28 7.74 2d0oA1 THR 228 HA 0.02 0.07 0.29 -0.75 4.39 4.01 2d0oA1 THR 228 HB 0.05 0.08 0.06 -0.04 4.32 4.46 2d0oA1 THR 228 HG23 -0.03 0.01 -0.19 -0.04 1.22 0.97 2d0oA1 LYS 229 H 0.01 0.43 -0.21 -0.55 8.42 8.11 2d0oA1 LYS 229 HA -0.02 -0.01 0.42 -0.75 4.32 3.95 2d0oA1 LYS 229 HB2 0.01 0.12 0.22 -0.04 1.87 2.18 2d0oA1 LYS 229 HB3 0.00 0.08 0.08 -0.04 1.79 1.92 2d0oA1 LYS 229 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.41 2d0oA1 LYS 229 HG3 -0.00 -0.03 0.08 -0.04 1.46 1.47 2d0oA1 LYS 229 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 2d0oA1 LYS 229 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 2d0oA1 LYS 229 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 2d0oA1 LYS 229 HE3 0.02 0.13 0.02 -0.04 2.99 3.11 2d0oA1 ASN 230 H 0.01 0.33 -0.38 -0.55 8.53 7.93 2d0oA1 ASN 230 HA -0.00 0.01 0.37 -0.75 4.76 4.39 2d0oA1 ASN 230 HB2 0.01 0.22 0.13 -0.04 2.88 3.20 2d0oA1 ASN 230 HB3 0.01 -0.02 0.03 -0.04 2.79 2.77 2d0oA1 ASN 230 HD21 0.01 -0.08 -0.06 -0.04 7.03 6.85 2d0oA1 ASN 230 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.70 2d0oA1 ILE 231 H -0.00 0.38 -0.36 -0.55 8.25 7.72 2d0oA1 ILE 231 HA 0.01 0.12 0.90 -0.75 4.18 4.45 2d0oA1 ILE 231 HB 0.02 -0.12 0.15 -0.04 1.89 1.90 2d0oA1 ILE 231 HG12 0.04 -0.03 -0.05 -0.04 1.49 1.42 2d0oA1 ILE 231 HG13 0.01 0.18 0.16 -0.04 1.21 1.52 2d0oA1 ILE 231 HG23 0.05 0.02 -0.05 -0.04 0.93 0.92 2d0oA1 ILE 231 HD13 -0.04 -0.01 -0.16 -0.04 0.88 0.63 2d0oA1 VAL 232 H -0.03 0.45 -0.25 -0.55 8.24 7.86 2d0oA1 VAL 232 HA -0.07 -0.03 0.44 -0.75 4.13 3.71 2d0oA1 VAL 232 HB -0.03 0.17 0.19 -0.04 2.12 2.40 2d0oA1 VAL 232 HG13 -0.04 -0.03 -0.13 -0.04 0.97 0.73 2d0oA1 VAL 232 HG23 -0.08 0.01 0.11 -0.04 0.95 0.95 2d0oA1 PRO 233 HA -0.02 0.06 0.53 -0.51 4.44 4.50 2d0oA1 PRO 233 HB2 -0.01 -0.00 -0.12 -0.04 2.28 2.11 2d0oA1 PRO 233 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 2d0oA1 PRO 233 HG2 -0.01 0.30 0.17 -0.04 2.03 2.45 2d0oA1 PRO 233 HG3 -0.01 -0.01 0.14 -0.04 2.03 2.11 2d0oA1 PRO 233 HD2 -0.01 0.19 -0.08 -0.04 3.68 3.74 2d0oA1 PRO 233 HD3 -0.02 0.10 0.12 -0.04 3.65 3.81 2d0oA1 MET 234 H -0.01 0.21 -0.36 -0.55 8.47 7.77 2d0oA1 MET 234 HA -0.00 0.02 0.48 -0.75 4.52 4.26 2d0oA1 MET 234 HB2 0.01 -0.14 0.12 -0.04 2.15 2.10 2d0oA1 MET 234 HB3 0.01 0.22 0.15 -0.04 2.03 2.36 2d0oA1 MET 234 HG2 0.01 0.06 -0.23 -0.04 2.63 2.44 2d0oA1 MET 234 HG3 0.01 -0.06 -0.04 -0.04 2.56 2.43 2d0oA1 MET 234 HE3 0.08 0.02 -0.02 -0.04 2.10 2.13 2d0oA1 ALA 235 H -0.03 0.50 -0.07 -0.55 8.40 8.26 2d0oA1 ALA 235 HA -0.03 0.21 0.39 -0.75 4.34 4.15 2d0oA1 ALA 235 HB3 -0.06 -0.01 -0.30 -0.04 1.41 1.01 2d0oA1 ARG 236 H -0.03 0.47 -0.17 -0.55 8.46 8.17 2d0oA1 ARG 236 HA -0.03 0.05 0.44 -0.75 4.34 4.04 2d0oA1 ARG 236 HB2 -0.03 0.02 0.11 -0.04 1.90 1.96 2d0oA1 ARG 236 HB3 -0.02 0.05 0.13 -0.04 1.80 1.92 2d0oA1 ARG 236 HG2 -0.02 -0.02 -0.07 -0.04 1.67 1.52 2d0oA1 ARG 236 HG3 -0.02 0.00 0.00 -0.04 1.67 1.61 2d0oA1 ARG 236 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.13 2d0oA1 ARG 236 HD3 -0.02 -0.00 0.03 -0.04 3.22 3.18 2d0oA1 ALA 237 H -0.02 0.47 -0.27 -0.55 8.40 8.04 2d0oA1 ALA 237 HA -0.03 -0.01 0.40 -0.75 4.34 3.95 2d0oA1 ALA 237 HB3 -0.02 0.03 0.07 -0.04 1.41 1.44 2d0oA1 LEU 238 H -0.03 0.35 -0.66 -0.55 8.37 7.49 2d0oA1 LEU 238 HA -0.03 0.15 0.67 -0.75 4.35 4.38 2d0oA1 LEU 238 HB2 -0.02 0.15 -0.04 -0.04 1.64 1.68 2d0oA1 LEU 238 HB3 -0.02 -0.17 -0.05 -0.04 1.64 1.35 2d0oA1 LEU 238 HG -0.01 0.23 -0.10 -0.04 1.64 1.72 2d0oA1 LEU 238 HD13 -0.00 0.01 -0.15 -0.04 0.93 0.74 2d0oA1 LEU 238 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.74 2d0oA1 ILE 239 H -0.03 0.41 -0.18 -0.55 8.25 7.90 2d0oA1 ILE 239 HA -0.02 -0.06 0.39 -0.75 4.18 3.73 2d0oA1 ILE 239 HB -0.03 0.12 0.17 -0.04 1.89 2.11 2d0oA1 ILE 239 HG12 -0.02 -0.03 0.08 -0.04 1.49 1.48 2d0oA1 ILE 239 HG13 -0.03 0.15 0.18 -0.04 1.21 1.48 2d0oA1 ILE 239 HG23 -0.02 -0.03 -0.14 -0.04 0.93 0.70 2d0oA1 ILE 239 HD13 -0.02 -0.03 0.05 -0.04 0.88 0.84 2d0oA1 GLY 240 H -0.02 0.13 0.20 -0.55 8.43 8.19 2d0oA1 GLY 240 HA2 -0.02 -0.04 0.34 -0.51 4.01 3.78 2d0oA1 GLY 240 HA3 -0.02 0.13 0.60 -0.51 4.01 4.21 2d0oA1 ASN 241 H -0.03 0.50 -0.24 -0.55 8.53 8.20 2d0oA1 ASN 241 HA -0.04 0.07 0.53 -0.75 4.76 4.56 2d0oA1 ASN 241 HB2 -0.03 0.19 0.13 -0.04 2.88 3.13 2d0oA1 ASN 241 HB3 -0.04 -0.09 0.05 -0.04 2.79 2.67 2d0oA1 ASN 241 HD21 -0.04 0.19 0.09 -0.04 7.03 7.23 2d0oA1 ASN 241 HD22 -0.03 0.23 0.23 -0.04 7.74 8.13 2d0oA1 ARG 242 H -0.05 0.18 0.24 -0.55 8.46 8.28 2d0oA1 ARG 242 HA -0.03 0.12 0.88 -0.75 4.34 4.56 2d0oA1 ARG 242 HB2 -0.04 0.01 0.15 -0.04 1.90 1.97 2d0oA1 ARG 242 HB3 -0.03 0.04 0.09 -0.04 1.80 1.86 2d0oA1 ARG 242 HG2 -0.02 0.29 0.14 -0.04 1.67 2.04 2d0oA1 ARG 242 HG3 -0.02 -0.02 0.07 -0.04 1.67 1.65 2d0oA1 ARG 242 HD2 -0.02 -0.20 0.07 -0.04 3.22 3.03 2d0oA1 ARG 242 HD3 -0.02 0.02 0.05 -0.04 3.22 3.23 2d0oA1 SER 243 H -0.05 0.14 0.10 -0.55 8.46 8.10 2d0oA1 SER 243 HA -0.02 0.41 0.80 -0.75 4.49 4.92 2d0oA1 SER 243 HB2 -0.02 -0.03 0.09 -0.04 3.95 3.95 2d0oA1 SER 243 HB3 -0.04 0.10 -0.08 -0.04 3.93 3.87 2d0oA1 ALA 244 H -0.00 0.55 0.37 -0.55 8.40 8.77 2d0oA1 ALA 244 HA 0.02 0.18 0.69 -0.75 4.34 4.47 2d0oA1 ALA 244 HB3 -0.00 0.02 -0.07 -0.04 1.41 1.31 2d0oA1 VAL 245 H 0.05 0.60 0.39 -0.55 8.24 8.73 2d0oA1 VAL 245 HA 0.05 0.33 0.94 -0.75 4.13 4.69 2d0oA1 VAL 245 HB 0.06 -0.16 0.11 -0.04 2.12 2.09 2d0oA1 VAL 245 HG13 0.06 0.03 -0.16 -0.04 0.97 0.87 2d0oA1 VAL 245 HG23 0.06 -0.01 -0.12 -0.04 0.95 0.83 2d0oA1 VAL 246 H 0.09 0.67 0.34 -0.55 8.24 8.78 2d0oA1 VAL 246 HA 0.10 0.18 1.02 -0.75 4.13 4.68 2d0oA1 VAL 246 HB 0.08 -0.06 0.06 -0.04 2.12 2.17 2d0oA1 VAL 246 HG13 0.30 0.01 -0.12 -0.04 0.97 1.12 2d0oA1 VAL 246 HG23 0.03 -0.02 -0.16 -0.04 0.95 0.76 2d0oA1 VAL 247 H 0.10 0.86 0.33 -0.55 8.24 8.99 2d0oA1 VAL 247 HA 0.07 0.15 1.08 -0.75 4.13 4.68 2d0oA1 VAL 247 HB 0.01 -0.02 0.09 -0.04 2.12 2.16 2d0oA1 VAL 247 HG13 -0.03 0.01 -0.24 -0.04 0.97 0.67 2d0oA1 VAL 247 HG23 0.05 -0.02 -0.23 -0.04 0.95 0.70 2d0oA1 LYS 248 H -0.42 0.70 0.19 -0.55 8.42 8.33 2d0oA1 LYS 248 HA -0.39 0.09 0.63 -0.75 4.32 3.90 2d0oA1 LYS 248 HB2 -1.85 -0.02 0.03 -0.04 1.87 -0.01 2d0oA1 LYS 248 HB3 -0.51 -0.06 0.25 -0.04 1.79 1.43 2d0oA1 LYS 248 HG2 -0.26 0.04 -0.10 -0.04 1.46 1.11 2d0oA1 LYS 248 HG3 -0.42 0.01 -0.03 -0.04 1.46 0.99 2d0oA1 LYS 248 HD2 -0.40 -0.01 -0.02 -0.04 1.69 1.22 2d0oA1 LYS 248 HD3 -0.23 -0.05 0.02 -0.04 1.68 1.38 2d0oA1 LYS 248 HE2 -0.08 0.00 -0.06 -0.04 2.99 2.81 2d0oA1 LYS 248 HE3 -0.03 0.01 -0.12 -0.04 2.99 2.80 2d0oA1 THR 249 H -0.09 0.36 0.09 -0.55 8.28 8.09 2d0oA1 THR 249 HA -0.07 0.15 0.62 -0.75 4.39 4.34 2d0oA1 THR 249 HB -0.03 -0.07 0.14 -0.04 4.32 4.32 2d0oA1 THR 249 HG23 -0.03 0.09 -0.05 -0.04 1.22 1.19 2d0oA1 PRO 250 HA -0.04 0.12 0.42 -0.51 4.44 4.44 2d0oA1 PRO 250 HB2 -0.02 0.02 -0.01 -0.04 2.28 2.24 2d0oA1 PRO 250 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 2d0oA1 PRO 250 HG2 -0.02 -0.06 0.10 -0.04 2.03 2.02 2d0oA1 PRO 250 HG3 -0.02 0.06 0.09 -0.04 2.03 2.12 2d0oA1 PRO 250 HD2 -0.03 0.08 0.23 -0.04 3.68 3.92 2d0oA1 PRO 250 HD3 -0.03 0.19 0.19 -0.04 3.65 3.96 2d0oA1 SER 251 H -0.02 -0.01 -0.11 -0.55 8.46 7.77 2d0oA1 SER 251 HA -0.01 0.26 0.65 -0.75 4.49 4.63 2d0oA1 SER 251 HB2 -0.01 -0.02 0.12 -0.04 3.95 4.01 2d0oA1 SER 251 HB3 -0.01 0.08 -0.11 -0.04 3.93 3.85 2d0oA1 GLY 252 H -0.02 0.01 -0.12 -0.55 8.43 7.76 2d0oA1 GLY 252 HA2 -0.01 -0.04 0.31 -0.51 4.01 3.77 2d0oA1 GLY 252 HA3 -0.01 0.09 0.25 -0.51 4.01 3.83 2d0oA1 ASP 253 H 0.00 0.11 0.25 -0.55 8.40 8.21 2d0oA1 ASP 253 HA 0.01 0.12 0.43 -0.75 4.63 4.44 2d0oA1 ASP 253 HB2 0.01 0.05 0.19 -0.04 2.71 2.92 2d0oA1 ASP 253 HB3 0.01 0.19 -0.22 -0.04 2.70 2.63 2d0oA1 VAL 254 H 0.01 0.23 0.19 -0.55 8.24 8.11 2d0oA1 VAL 254 HA 0.00 0.33 1.14 -0.75 4.13 4.84 2d0oA1 VAL 254 HB -0.00 -0.10 -0.09 -0.04 2.12 1.89 2d0oA1 VAL 254 HG13 -0.00 0.02 -0.27 -0.04 0.97 0.67 2d0oA1 VAL 254 HG23 0.01 0.00 -0.09 -0.04 0.95 0.83 2d0oA1 LYS 255 H -0.00 0.64 0.33 -0.55 8.42 8.83 2d0oA1 LYS 255 HA -0.00 0.17 0.90 -0.75 4.32 4.63 2d0oA1 LYS 255 HB2 -0.00 -0.07 0.12 -0.04 1.87 1.87 2d0oA1 LYS 255 HB3 -0.00 0.02 -0.03 -0.04 1.79 1.74 2d0oA1 LYS 255 HG2 -0.00 0.07 -0.10 -0.04 1.46 1.39 2d0oA1 LYS 255 HG3 -0.00 -0.03 -0.28 -0.04 1.46 1.11 2d0oA1 LYS 255 HD2 -0.00 -0.04 -0.09 -0.04 1.69 1.52 2d0oA1 LYS 255 HD3 -0.00 0.01 -0.07 -0.04 1.68 1.58 2d0oA1 LYS 255 HE2 -0.00 -0.03 -0.10 -0.04 2.99 2.81 2d0oA1 LYS 255 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.86 2d0oA1 ALA 256 H -0.00 0.26 0.11 -0.55 8.40 8.22 2d0oA1 ALA 256 HA -0.00 0.35 0.93 -0.75 4.34 4.87 2d0oA1 ALA 256 HB3 -0.01 0.00 0.05 -0.04 1.41 1.42 2d0oA1 ARG 257 H 0.00 0.51 0.28 -0.55 8.46 8.70 2d0oA1 ARG 257 HA -0.00 0.10 0.86 -0.75 4.34 4.54 2d0oA1 ARG 257 HB2 -0.00 0.08 0.04 -0.04 1.90 1.98 2d0oA1 ARG 257 HB3 -0.00 0.07 -0.13 -0.04 1.80 1.70 2d0oA1 ARG 257 HG2 -0.00 -0.03 -0.19 -0.04 1.67 1.41 2d0oA1 ARG 257 HG3 -0.00 -0.05 -0.15 -0.04 1.67 1.42 2d0oA1 ARG 257 HD2 0.00 0.19 -0.23 -0.04 3.22 3.14 2d0oA1 ARG 257 HD3 -0.00 0.00 -0.07 -0.04 3.22 3.11 2d0oA1 ALA 258 H -0.00 0.09 0.20 -0.55 8.40 8.15 2d0oA1 ALA 258 HA 0.00 0.25 0.79 -0.75 4.34 4.62 2d0oA1 ALA 258 HB3 0.00 -0.00 0.14 -0.04 1.41 1.51 2d0oA1 ILE 259 H 0.00 0.53 0.12 -0.55 8.25 8.35 2d0oA1 ILE 259 HA 0.00 0.20 0.79 -0.75 4.18 4.42 2d0oA1 ILE 259 HB 0.00 0.05 -0.01 -0.04 1.89 1.89 2d0oA1 ILE 259 HG12 0.00 -0.12 -0.57 -0.04 1.49 0.76 2d0oA1 ILE 259 HG13 0.00 0.01 -0.33 -0.04 1.21 0.86 2d0oA1 ILE 259 HG23 0.00 0.00 -0.25 -0.04 0.93 0.64 2d0oA1 ILE 259 HD13 0.00 0.01 -0.23 -0.04 0.88 0.62 2d0oA1 PRO 260 HA 0.00 -0.03 0.53 -0.51 4.44 4.44 2d0oA1 PRO 260 HB2 0.00 -0.04 0.03 -0.04 2.28 2.23 2d0oA1 PRO 260 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2d0oA1 PRO 260 HG2 0.00 0.04 0.12 -0.04 2.03 2.14 2d0oA1 PRO 260 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 2d0oA1 PRO 260 HD2 0.00 0.12 0.19 -0.04 3.68 3.94 2d0oA1 PRO 260 HD3 0.00 0.16 0.13 -0.04 3.65 3.90 2d0oA1 ALA 261 H 0.00 0.05 0.26 -0.55 8.40 8.16 2d0oA1 ALA 261 HA 0.00 0.25 0.90 -0.75 4.34 4.74 2d0oA1 ALA 261 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38 2d0oA1 GLY 262 H 0.00 0.05 0.03 -0.55 8.43 7.97 2d0oA1 GLY 262 HA2 0.00 0.06 0.36 -0.51 4.01 3.92 2d0oA1 GLY 262 HA3 0.00 0.13 0.69 -0.51 4.01 4.32 2d0oA1 ASN 263 H 0.00 0.18 0.23 -0.55 8.53 8.40 2d0oA1 ASN 263 HA 0.00 0.14 1.00 -0.75 4.76 5.15 2d0oA1 ASN 263 HB2 0.01 -0.02 -0.06 -0.04 2.88 2.77 2d0oA1 ASN 263 HB3 0.00 0.11 -0.06 -0.04 2.79 2.80 2d0oA1 ASN 263 HD21 0.00 0.05 -0.16 -0.04 7.03 6.88 2d0oA1 ASN 263 HD22 0.00 -0.09 -0.17 -0.04 7.74 7.44 2d0oA1 LEU 264 H 0.01 0.64 0.34 -0.55 8.37 8.80 2d0oA1 LEU 264 HA 0.01 0.26 1.03 -0.75 4.35 4.90 2d0oA1 LEU 264 HB2 0.01 -0.02 0.09 -0.04 1.64 1.67 2d0oA1 LEU 264 HB3 0.01 0.07 -0.05 -0.04 1.64 1.63 2d0oA1 LEU 264 HG 0.00 -0.09 -0.23 -0.04 1.64 1.29 2d0oA1 LEU 264 HD13 0.00 0.01 -0.14 -0.04 0.93 0.77 2d0oA1 LEU 264 HD23 0.01 0.01 -0.12 -0.04 0.89 0.74 2d0oA1 GLU 265 H 0.01 0.66 0.31 -0.55 8.60 9.03 2d0oA1 GLU 265 HA 0.01 0.21 1.00 -0.75 4.29 4.76 2d0oA1 GLU 265 HB2 0.01 -0.03 -0.06 -0.04 2.09 1.97 2d0oA1 GLU 265 HB3 0.02 -0.07 0.12 -0.04 1.99 2.02 2d0oA1 GLU 265 HG2 0.02 -0.02 -0.30 -0.04 2.34 1.99 2d0oA1 GLU 265 HG3 0.01 0.10 -0.23 -0.04 2.34 2.18 2d0oA1 LEU 266 H 0.01 1.00 0.35 -0.55 8.37 9.18 2d0oA1 LEU 266 HA 0.01 0.20 1.02 -0.75 4.35 4.82 2d0oA1 LEU 266 HB2 0.01 -0.00 0.15 -0.04 1.64 1.76 2d0oA1 LEU 266 HB3 0.01 0.05 0.00 -0.04 1.64 1.66 2d0oA1 LEU 266 HG 0.01 -0.01 -0.12 -0.04 1.64 1.47 2d0oA1 LEU 266 HD13 0.01 0.02 -0.22 -0.04 0.93 0.69 2d0oA1 LEU 266 HD23 0.01 -0.01 -0.23 -0.04 0.89 0.61 2d0oA1 LEU 267 H 0.01 0.67 0.34 -0.55 8.37 8.85 2d0oA1 LEU 267 HA -0.00 0.25 0.98 -0.75 4.35 4.82 2d0oA1 LEU 267 HB2 -0.00 -0.06 0.12 -0.04 1.64 1.65 2d0oA1 LEU 267 HB3 -0.02 0.01 -0.07 -0.04 1.64 1.52 2d0oA1 LEU 267 HG 0.01 0.01 -0.23 -0.04 1.64 1.39 2d0oA1 LEU 267 HD13 0.03 -0.08 -0.38 -0.04 0.93 0.46 2d0oA1 LEU 267 HD23 0.03 0.00 -0.13 -0.04 0.89 0.75 2d0oA1 ALA 268 H -0.01 0.86 0.32 -0.55 8.40 9.02 2d0oA1 ALA 268 HA -0.03 0.04 0.65 -0.75 4.34 4.25 2d0oA1 ALA 268 HB3 -0.01 0.02 -0.12 -0.04 1.41 1.26 2d0oA1 GLN 269 H -0.03 0.26 0.21 -0.55 8.47 8.37 2d0oA1 GLN 269 HA -0.02 0.07 0.39 -0.75 4.36 4.05 2d0oA1 GLN 269 HB2 -0.01 0.21 0.07 -0.04 2.15 2.38 2d0oA1 GLN 269 HB3 -0.01 0.03 0.26 -0.04 2.02 2.26 2d0oA1 GLN 269 HG2 -0.01 0.06 0.10 -0.04 2.40 2.50 2d0oA1 GLN 269 HG3 -0.01 -0.12 -0.10 -0.04 2.39 2.11 2d0oA1 GLN 269 HE21 -0.00 0.11 0.05 -0.04 6.97 7.08 2d0oA1 GLN 269 HE22 -0.00 0.01 0.07 -0.04 7.69 7.73 2d0oA1 GLY 270 H -0.03 0.01 -0.44 -0.55 8.43 7.42 2d0oA1 GLY 270 HA2 -0.03 -0.02 0.25 -0.51 4.01 3.71 2d0oA1 GLY 270 HA3 -0.02 0.14 0.55 -0.51 4.01 4.16 2d0oA1 ARG 271 H -0.01 0.43 -0.45 -0.55 8.46 7.88 2d0oA1 ARG 271 HA -0.01 0.15 0.91 -0.75 4.34 4.65 2d0oA1 ARG 271 HB2 -0.00 -0.02 -0.03 -0.04 1.90 1.80 2d0oA1 ARG 271 HB3 -0.00 0.00 0.01 -0.04 1.80 1.77 2d0oA1 ARG 271 HG2 -0.01 0.05 0.01 -0.04 1.67 1.68 2d0oA1 ARG 271 HG3 -0.01 0.39 0.21 -0.04 1.67 2.23 2d0oA1 ARG 271 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.12 2d0oA1 ARG 271 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.15 2d0oA1 SER 272 H -0.00 0.19 0.15 -0.55 8.46 8.25 2d0oA1 SER 272 HA 0.00 0.35 1.06 -0.75 4.49 5.14 2d0oA1 SER 272 HB2 0.00 -0.01 -0.13 -0.04 3.95 3.77 2d0oA1 SER 272 HB3 0.00 -0.02 0.11 -0.04 3.93 3.98 2d0oA1 VAL 273 H 0.00 0.65 0.35 -0.55 8.24 8.70 2d0oA1 VAL 273 HA 0.00 0.17 1.02 -0.75 4.13 4.56 2d0oA1 VAL 273 HB 0.00 0.02 -0.05 -0.04 2.12 2.05 2d0oA1 VAL 273 HG13 0.00 0.02 -0.02 -0.04 0.97 0.92 2d0oA1 VAL 273 HG23 0.00 0.01 -0.02 -0.04 0.95 0.91 2d0oA1 ARG 274 H 0.00 0.20 0.20 -0.55 8.46 8.31 2d0oA1 ARG 274 HA 0.01 0.31 1.24 -0.75 4.34 5.14 2d0oA1 ARG 274 HB2 0.01 -0.02 -0.01 -0.04 1.90 1.84 2d0oA1 ARG 274 HB3 0.01 -0.05 -0.06 -0.04 1.80 1.66 2d0oA1 ARG 274 HG2 0.00 -0.02 0.10 -0.04 1.67 1.72 2d0oA1 ARG 274 HG3 0.00 -0.04 -0.12 -0.04 1.67 1.47 2d0oA1 ARG 274 HD2 0.00 0.04 -0.08 -0.04 3.22 3.15 2d0oA1 ARG 274 HD3 0.00 0.00 -0.06 -0.04 3.22 3.12 2d0oA1 VAL 275 H 0.01 0.49 0.35 -0.55 8.24 8.53 2d0oA1 VAL 275 HA 0.00 0.18 0.87 -0.75 4.13 4.43 2d0oA1 VAL 275 HB 0.00 0.10 -0.16 -0.04 2.12 2.03 2d0oA1 VAL 275 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 2d0oA1 VAL 275 HG23 0.00 0.04 -0.22 -0.04 0.95 0.73 2d0oA1 ASP 276 H 0.00 0.21 0.13 -0.55 8.40 8.19 2d0oA1 ASP 276 HA 0.00 0.13 0.75 -0.75 4.63 4.76 2d0oA1 ASP 276 HB2 0.00 0.08 0.10 -0.04 2.71 2.85 2d0oA1 ASP 276 HB3 0.00 0.01 0.10 -0.04 2.70 2.77 2d0oA1 VAL 277 H 0.00 0.59 0.25 -0.55 8.24 8.54 2d0oA1 VAL 277 HA 0.00 0.08 0.36 -0.75 4.13 3.81 2d0oA1 VAL 277 HB 0.00 0.09 -0.06 -0.04 2.12 2.11 2d0oA1 VAL 277 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.81 2d0oA1 VAL 277 HG23 0.00 -0.01 -0.17 -0.04 0.95 0.73 2d0oA1 ALA 278 H 0.00 0.09 -0.15 -0.55 8.40 7.79 2d0oA1 ALA 278 HA 0.00 0.10 0.36 -0.75 4.34 4.04 2d0oA1 ALA 278 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 2d0oA1 ALA 279 H 0.00 0.26 -0.88 -0.55 8.40 7.24 2d0oA1 ALA 279 HA 0.00 0.12 0.58 -0.75 4.34 4.29 2d0oA1 ALA 279 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 2d0oA1 GLY 280 H 0.00 0.43 -0.24 -0.55 8.43 8.07 2d0oA1 GLY 280 HA2 -0.00 0.07 0.27 -0.51 4.01 3.84 2d0oA1 GLY 280 HA3 -0.00 0.17 0.55 -0.51 4.01 4.22 2d0oA1 ALA 281 H -0.00 0.20 0.09 -0.55 8.40 8.15 2d0oA1 ALA 281 HA -0.00 0.04 0.13 -0.75 4.34 3.76 2d0oA1 ALA 281 HB3 -0.01 0.10 -0.25 -0.04 1.41 1.21 2d0oA1 GLU 282 H -0.00 0.11 -0.16 -0.55 8.60 8.00 2d0oA1 GLU 282 HA 0.00 0.13 0.42 -0.75 4.29 4.08 2d0oA1 GLU 282 HB2 0.00 0.00 0.09 -0.04 2.09 2.14 2d0oA1 GLU 282 HB3 0.00 0.02 0.03 -0.04 1.99 2.01 2d0oA1 GLU 282 HG2 0.00 0.01 -0.15 -0.04 2.34 2.17 2d0oA1 GLU 282 HG3 0.00 0.03 0.04 -0.04 2.34 2.37 2d0oA1 ALA 283 H 0.00 0.19 -0.33 -0.55 8.40 7.72 2d0oA1 ALA 283 HA 0.00 0.10 0.45 -0.75 4.34 4.14 2d0oA1 ALA 283 HB3 0.00 0.05 -0.04 -0.04 1.41 1.37 2d0oA1 ILE 284 H 0.00 0.46 -0.15 -0.55 8.25 8.01 2d0oA1 ILE 284 HA 0.00 0.03 0.33 -0.75 4.18 3.79 2d0oA1 ILE 284 HB -0.00 0.06 0.05 -0.04 1.89 1.96 2d0oA1 ILE 284 HG12 0.00 -0.04 -0.15 -0.04 1.49 1.26 2d0oA1 ILE 284 HG13 0.00 0.20 -0.08 -0.04 1.21 1.29 2d0oA1 ILE 284 HG23 0.00 -0.01 -0.22 -0.04 0.93 0.66 2d0oA1 ILE 284 HD13 -0.00 -0.04 -0.14 -0.04 0.88 0.66 2d0oA1 MET 285 H 0.00 0.62 -0.18 -0.55 8.47 8.37 2d0oA1 MET 285 HA 0.00 -0.00 0.40 -0.75 4.52 4.17 2d0oA1 MET 285 HB2 0.00 0.09 0.14 -0.04 2.15 2.34 2d0oA1 MET 285 HB3 0.00 0.02 0.05 -0.04 2.03 2.06 2d0oA1 MET 285 HG2 -0.00 0.12 0.14 -0.04 2.63 2.85 2d0oA1 MET 285 HG3 -0.00 0.05 0.09 -0.04 2.56 2.66 2d0oA1 MET 285 HE3 0.00 0.05 0.11 -0.04 2.10 2.22 2d0oA1 LYS 286 H 0.00 0.37 -0.34 -0.55 8.42 7.90 2d0oA1 LYS 286 HA 0.00 0.07 0.46 -0.75 4.32 4.11 2d0oA1 LYS 286 HB2 0.00 0.11 0.15 -0.04 1.87 2.10 2d0oA1 LYS 286 HB3 0.00 0.08 0.10 -0.04 1.79 1.94 2d0oA1 LYS 286 HG2 0.00 -0.00 -0.10 -0.04 1.46 1.32 2d0oA1 LYS 286 HG3 0.00 0.00 0.03 -0.04 1.46 1.45 2d0oA1 LYS 286 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.61 2d0oA1 LYS 286 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 2d0oA1 LYS 286 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.90 2d0oA1 LYS 286 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95 2d0oA1 ALA 287 H 0.00 0.37 -0.30 -0.55 8.40 7.93 2d0oA1 ALA 287 HA 0.00 0.08 0.40 -0.75 4.34 4.06 2d0oA1 ALA 287 HB3 0.00 0.01 0.01 -0.04 1.41 1.40 2d0oA1 VAL 288 H 0.00 0.43 -0.10 -0.55 8.24 8.03 2d0oA1 VAL 288 HA 0.01 0.01 0.45 -0.75 4.13 3.85 2d0oA1 VAL 288 HB 0.00 0.03 0.17 -0.04 2.12 2.28 2d0oA1 VAL 288 HG13 0.01 0.02 -0.09 -0.04 0.97 0.87 2d0oA1 VAL 288 HG23 0.01 0.02 -0.05 -0.04 0.95 0.89 2d0oA1 ASP 289 H 0.01 0.63 -0.02 -0.55 8.40 8.46 2d0oA1 ASP 289 HA 0.01 0.14 0.57 -0.75 4.63 4.60 2d0oA1 ASP 289 HB2 0.01 0.10 0.12 -0.04 2.71 2.89 2d0oA1 ASP 289 HB3 0.01 -0.01 0.13 -0.04 2.70 2.78 2d0oA1 GLY 290 H 0.00 -0.01 -0.80 -0.55 8.43 7.08 2d0oA1 GLY 290 HA2 0.00 0.07 0.69 -0.51 4.01 4.26 2d0oA1 GLY 290 HA3 0.00 0.01 0.27 -0.51 4.01 3.79 2d0oA1 CYS 291 H 0.00 0.28 -0.24 -0.55 8.50 7.99 2d0oA1 CYS 291 HA -0.00 -0.05 0.52 -0.75 4.58 4.30 2d0oA1 CYS 291 HB2 0.00 0.20 0.02 -0.04 2.97 3.15 2d0oA1 CYS 291 HB3 -0.00 -0.15 -0.22 -0.04 2.97 2.56 2d0oA1 GLY 292 H -0.00 0.03 0.02 -0.55 8.43 7.93 2d0oA1 GLY 292 HA2 -0.00 0.10 0.30 -0.51 4.01 3.89 2d0oA1 GLY 292 HA3 -0.00 -0.11 0.34 -0.51 4.01 3.73 2d0oA1 ARG 293 H -0.01 0.06 0.06 -0.55 8.46 8.02 2d0oA1 ARG 293 HA 0.00 0.24 0.36 -0.75 4.34 4.20 2d0oA1 ARG 293 HB2 -0.00 -0.12 0.06 -0.04 1.90 1.79 2d0oA1 ARG 293 HB3 0.00 0.06 0.02 -0.04 1.80 1.85 2d0oA1 ARG 293 HG2 0.00 0.14 -0.12 -0.04 1.67 1.66 2d0oA1 ARG 293 HG3 0.00 -0.06 0.02 -0.04 1.67 1.59 2d0oA1 ARG 293 HD2 0.01 -0.07 0.11 -0.04 3.22 3.23 2d0oA1 ARG 293 HD3 0.01 0.01 0.24 -0.04 3.22 3.43 2d0oA1 LEU 294 H 0.01 0.22 0.11 -0.55 8.37 8.16 2d0oA1 LEU 294 HA -0.00 0.01 0.40 -0.75 4.35 4.00 2d0oA1 LEU 294 HB2 0.02 0.19 0.12 -0.04 1.64 1.93 2d0oA1 LEU 294 HB3 0.02 0.04 -0.06 -0.04 1.64 1.59 2d0oA1 LEU 294 HG 0.01 0.10 0.00 -0.04 1.64 1.71 2d0oA1 LEU 294 HD13 0.02 -0.04 -0.18 -0.04 0.93 0.69 2d0oA1 LEU 294 HD23 0.01 0.03 -0.00 -0.04 0.89 0.89 2d0oA1 ASP 295 H -0.02 0.66 0.60 -0.55 8.40 9.09 2d0oA1 ASP 295 HA -0.06 0.16 0.92 -0.75 4.63 4.89 2d0oA1 ASP 295 HB2 -0.09 -0.00 0.01 -0.04 2.71 2.58 2d0oA1 ASP 295 HB3 -0.20 -0.03 0.05 -0.04 2.70 2.47 2d0oA1 ASN 296 H 0.00 0.32 0.39 -0.55 8.53 8.70 2d0oA1 ASN 296 HA 0.11 0.16 0.47 -0.75 4.76 4.76 2d0oA1 ASN 296 HB2 0.11 0.19 -0.14 -0.04 2.88 3.01 2d0oA1 ASN 296 HB3 0.08 -0.08 -0.05 -0.04 2.79 2.70 2d0oA1 ASN 296 HD21 0.15 0.03 0.02 -0.04 7.03 7.19 2d0oA1 ASN 296 HD22 0.19 -0.04 -0.06 -0.04 7.74 7.79 2d0oA1 VAL 297 H 0.08 0.17 0.31 -0.55 8.24 8.25 2d0oA1 VAL 297 HA 0.03 0.40 1.00 -0.75 4.13 4.81 2d0oA1 VAL 297 HB 0.03 -0.08 0.02 -0.04 2.12 2.05 2d0oA1 VAL 297 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.79 2d0oA1 VAL 297 HG23 0.03 0.04 -0.27 -0.04 0.95 0.71 2d0oA1 THR 298 H 0.02 0.47 0.35 -0.55 8.28 8.57 2d0oA1 THR 298 HA 0.02 0.14 0.83 -0.75 4.39 4.63 2d0oA1 THR 298 HB 0.02 0.05 0.09 -0.04 4.32 4.44 2d0oA1 THR 298 HG23 0.04 0.01 -0.20 -0.04 1.22 1.03 2d0oA1 GLY 299 H 0.01 0.18 0.16 -0.55 8.43 8.23 2d0oA1 GLY 299 HA2 0.01 0.36 1.03 -0.51 4.01 4.90 2d0oA1 GLY 299 HA3 0.01 -0.07 0.33 -0.51 4.01 3.76 2d0oA1 GLU 300 H 0.01 0.10 0.23 -0.55 8.60 8.39 2d0oA1 GLU 300 HA 0.01 0.21 0.80 -0.75 4.29 4.55 2d0oA1 GLU 300 HB2 0.00 -0.08 0.15 -0.04 2.09 2.12 2d0oA1 GLU 300 HB3 0.00 0.12 0.08 -0.04 1.99 2.15 2d0oA1 GLU 300 HG2 0.01 0.11 -0.05 -0.04 2.34 2.37 2d0oA1 GLU 300 HG3 0.01 0.08 0.05 -0.04 2.34 2.43 2d0oA1 SER 301 H 0.01 0.17 0.17 -0.55 8.46 8.26 2d0oA1 SER 301 HA 0.01 0.04 0.36 -0.75 4.49 4.14 2d0oA1 SER 301 HB2 0.01 0.05 0.10 -0.04 3.95 4.07 2d0oA1 SER 301 HB3 0.00 0.04 0.07 -0.04 3.93 4.00 2d0oA1 GLY 302 H 0.00 0.16 0.13 -0.55 8.43 8.17 2d0oA1 GLY 302 HA2 0.00 0.03 0.36 -0.51 4.01 3.90 2d0oA1 GLY 302 HA3 0.00 0.18 0.68 -0.51 4.01 4.36 2d0oA1 THR 303 H 0.00 0.25 -0.42 -0.55 8.28 7.56 2d0oA1 THR 303 HA -0.00 0.25 0.78 -0.75 4.39 4.67 2d0oA1 THR 303 HB -0.00 -0.03 0.11 -0.04 4.32 4.36 2d0oA1 THR 303 HG23 0.00 0.05 -0.16 -0.04 1.22 1.07 2d0oA1 ASN 304 H -0.01 0.25 0.18 -0.55 8.53 8.41 2d0oA1 ASN 304 HA -0.01 0.13 0.51 -0.75 4.76 4.63 2d0oA1 ASN 304 HB2 -0.01 0.04 0.12 -0.04 2.88 2.99 2d0oA1 ASN 304 HB3 -0.02 -0.04 0.11 -0.04 2.79 2.80 2d0oA1 ASN 304 HD21 -0.01 0.02 0.14 -0.04 7.03 7.13 2d0oA1 ASN 304 HD22 -0.01 0.33 0.29 -0.04 7.74 8.31 2d0oA1 ILE 305 H -0.00 0.14 -0.11 -0.55 8.25 7.73 2d0oA1 ILE 305 HA -0.00 0.11 0.32 -0.75 4.18 3.85 2d0oA1 ILE 305 HB 0.00 0.00 0.02 -0.04 1.89 1.87 2d0oA1 ILE 305 HG12 -0.01 0.04 -0.15 -0.04 1.49 1.34 2d0oA1 ILE 305 HG13 -0.01 -0.08 -0.16 -0.04 1.21 0.93 2d0oA1 ILE 305 HG23 0.00 0.02 -0.22 -0.04 0.93 0.69 2d0oA1 ILE 305 HD13 -0.00 0.05 -0.07 -0.04 0.88 0.82 2d0oA1 GLY 306 H 0.00 0.09 -0.23 -0.55 8.43 7.75 2d0oA1 GLY 306 HA2 0.01 0.00 0.36 -0.51 4.01 3.87 2d0oA1 GLY 306 HA3 0.01 0.26 0.13 -0.51 4.01 3.90 2d0oA1 GLY 307 H 0.00 0.47 -0.32 -0.55 8.43 8.04 2d0oA1 GLY 307 HA2 0.02 0.03 0.39 -0.51 4.01 3.94 2d0oA1 GLY 307 HA3 0.01 0.11 0.27 -0.51 4.01 3.88 2d0oA1 MET 308 H 0.00 0.44 -0.25 -0.55 8.47 8.12 2d0oA1 MET 308 HA 0.02 0.04 0.46 -0.75 4.52 4.28 2d0oA1 MET 308 HB2 -0.02 0.07 0.04 -0.04 2.15 2.19 2d0oA1 MET 308 HB3 -0.00 0.08 0.06 -0.04 2.03 2.13 2d0oA1 MET 308 HG2 0.01 -0.08 -0.08 -0.04 2.63 2.44 2d0oA1 MET 308 HG3 -0.01 0.04 -0.37 -0.04 2.56 2.18 2d0oA1 MET 308 HE3 -0.00 -0.00 -0.21 -0.04 2.10 1.85 2d0oA1 LEU 309 H 0.02 0.53 -0.19 -0.55 8.37 8.19 2d0oA1 LEU 309 HA 0.03 0.00 0.30 -0.75 4.35 3.93 2d0oA1 LEU 309 HB2 0.02 0.06 0.10 -0.04 1.64 1.77 2d0oA1 LEU 309 HB3 0.02 0.06 -0.04 -0.04 1.64 1.65 2d0oA1 LEU 309 HG 0.01 0.17 -0.03 -0.04 1.64 1.75 2d0oA1 LEU 309 HD13 0.02 -0.02 -0.27 -0.04 0.93 0.61 2d0oA1 LEU 309 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 2d0oA1 GLU 310 H 0.03 0.39 -0.28 -0.55 8.60 8.19 2d0oA1 GLU 310 HA -0.00 0.10 0.50 -0.75 4.29 4.14 2d0oA1 GLU 310 HB2 0.03 0.09 0.09 -0.04 2.09 2.25 2d0oA1 GLU 310 HB3 0.00 -0.03 0.03 -0.04 1.99 1.96 2d0oA1 GLU 310 HG2 0.01 0.15 0.05 -0.04 2.34 2.51 2d0oA1 GLU 310 HG3 0.01 -0.02 0.00 -0.04 2.34 2.29 2d0oA1 HIS 311 H 0.12 0.42 -0.22 -0.55 8.41 8.18 2d0oA1 HIS 311 HA -0.01 0.03 0.45 -0.75 4.63 4.34 2d0oA1 HIS 311 HB2 -0.01 0.08 0.13 -0.04 3.26 3.43 2d0oA1 HIS 311 HB3 -0.01 0.06 0.20 -0.04 3.20 3.41 2d0oA1 HIS 311 HD2 -0.01 -0.01 -0.25 -0.04 6.97 6.66 2d0oA1 HIS 311 HE1 -0.00 0.00 -0.01 -0.04 7.75 7.70 2d0oA1 VAL 312 H 0.10 0.67 -0.10 -0.55 8.24 8.36 2d0oA1 VAL 312 HA 0.04 0.01 0.34 -0.75 4.13 3.77 2d0oA1 VAL 312 HB 0.07 -0.01 -0.01 -0.04 2.12 2.12 2d0oA1 VAL 312 HG13 0.02 0.04 -0.08 -0.04 0.97 0.92 2d0oA1 VAL 312 HG23 0.02 -0.02 -0.22 -0.04 0.95 0.69 2d0oA1 ARG 313 H -0.01 0.38 -0.38 -0.55 8.46 7.90 2d0oA1 ARG 313 HA -0.05 0.02 0.32 -0.75 4.34 3.88 2d0oA1 ARG 313 HB2 -0.03 0.18 0.14 -0.04 1.90 2.15 2d0oA1 ARG 313 HB3 -0.04 0.06 0.13 -0.04 1.80 1.91 2d0oA1 ARG 313 HG2 -0.11 -0.10 -0.01 -0.04 1.67 1.41 2d0oA1 ARG 313 HG3 -0.09 0.02 -0.10 -0.04 1.67 1.46 2d0oA1 ARG 313 HD2 -0.07 -0.14 -0.02 -0.04 3.22 2.95 2d0oA1 ARG 313 HD3 -0.13 0.30 0.08 -0.04 3.22 3.42 2d0oA1 GLN 314 H -0.08 0.54 -0.19 -0.55 8.47 8.20 2d0oA1 GLN 314 HA -0.08 -0.00 0.46 -0.75 4.36 3.99 2d0oA1 GLN 314 HB2 -0.12 0.19 0.22 -0.04 2.15 2.40 2d0oA1 GLN 314 HB3 -0.14 -0.02 -0.04 -0.04 2.02 1.78 2d0oA1 GLN 314 HG2 -0.06 0.01 0.06 -0.04 2.40 2.37 2d0oA1 GLN 314 HG3 -0.06 -0.02 0.03 -0.04 2.39 2.30 2d0oA1 GLN 314 HE21 -0.05 0.00 0.03 -0.04 6.97 6.91 2d0oA1 GLN 314 HE22 -0.07 0.02 0.00 -0.04 7.69 7.61 2d0oA1 THR 315 H -0.14 0.42 -0.30 -0.55 8.28 7.71 2d0oA1 THR 315 HA -0.10 0.01 0.41 -0.75 4.39 3.95 2d0oA1 THR 315 HB -0.06 0.15 0.13 -0.04 4.32 4.51 2d0oA1 THR 315 HG23 -0.03 -0.03 -0.09 -0.04 1.22 1.04 2d0oA1 MET 316 H -0.05 0.49 -0.16 -0.55 8.47 8.20 2d0oA1 MET 316 HA -0.03 0.01 0.39 -0.75 4.52 4.13 2d0oA1 MET 316 HB2 -0.03 -0.01 0.01 -0.04 2.15 2.08 2d0oA1 MET 316 HB3 -0.05 0.13 0.02 -0.04 2.03 2.09 2d0oA1 MET 316 HG2 -0.03 0.03 -0.21 -0.04 2.63 2.37 2d0oA1 MET 316 HG3 -0.04 0.01 -0.23 -0.04 2.56 2.27 2d0oA1 MET 316 HE3 -0.02 0.03 -0.25 -0.04 2.10 1.82 2d0oA1 ALA 317 H -0.07 0.48 -0.23 -0.55 8.40 8.04 2d0oA1 ALA 317 HA -0.06 0.02 0.31 -0.75 4.34 3.86 2d0oA1 ALA 317 HB3 -0.07 0.08 0.07 -0.04 1.41 1.46 2d0oA1 GLU 318 H -0.05 0.45 -0.31 -0.55 8.60 8.15 2d0oA1 GLU 318 HA -0.03 0.04 0.47 -0.75 4.29 4.02 2d0oA1 GLU 318 HB2 -0.04 0.11 0.14 -0.04 2.09 2.26 2d0oA1 GLU 318 HB3 -0.03 -0.07 0.05 -0.04 1.99 1.90 2d0oA1 GLU 318 HG2 -0.04 -0.05 0.01 -0.04 2.34 2.23 2d0oA1 GLU 318 HG3 -0.05 0.24 0.09 -0.04 2.34 2.57 2d0oA1 LEU 319 H -0.03 0.42 -0.08 -0.55 8.37 8.13 2d0oA1 LEU 319 HA -0.01 0.01 0.50 -0.75 4.35 4.09 2d0oA1 LEU 319 HB2 -0.02 0.08 0.13 -0.04 1.64 1.79 2d0oA1 LEU 319 HB3 -0.01 -0.07 0.03 -0.04 1.64 1.55 2d0oA1 LEU 319 HG -0.02 0.13 0.00 -0.04 1.64 1.72 2d0oA1 LEU 319 HD13 -0.01 -0.04 -0.09 -0.04 0.93 0.75 2d0oA1 LEU 319 HD23 -0.00 -0.04 -0.11 -0.04 0.89 0.70 2d0oA1 THR 320 H -0.02 0.39 -0.37 -0.55 8.28 7.73 2d0oA1 THR 320 HA -0.01 0.12 0.79 -0.75 4.39 4.54 2d0oA1 THR 320 HB -0.01 -0.05 0.13 -0.04 4.32 4.35 2d0oA1 THR 320 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.12 2d0oA1 ASN 321 H -0.02 0.18 -0.27 -0.55 8.53 7.87 2d0oA1 ASN 321 HA -0.02 0.01 0.36 -0.75 4.76 4.35 2d0oA1 ASN 321 HB2 -0.01 -0.02 -0.06 -0.04 2.88 2.75 2d0oA1 ASN 321 HB3 -0.01 0.11 -0.00 -0.04 2.79 2.85 2d0oA1 ASN 321 HD21 -0.01 -0.05 0.05 -0.04 7.03 6.98 2d0oA1 ASN 321 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.73 2d0oA1 LYS 322 H -0.03 0.41 -0.04 -0.55 8.42 8.21 2d0oA1 LYS 322 HA -0.02 0.16 0.70 -0.75 4.32 4.40 2d0oA1 LYS 322 HB2 -0.04 0.02 0.03 -0.04 1.87 1.84 2d0oA1 LYS 322 HB3 -0.02 0.03 0.07 -0.04 1.79 1.83 2d0oA1 LYS 322 HG2 -0.03 -0.08 -0.29 -0.04 1.46 1.02 2d0oA1 LYS 322 HG3 -0.04 -0.02 -0.15 -0.04 1.46 1.21 2d0oA1 LYS 322 HD2 -0.01 0.08 -0.06 -0.04 1.69 1.66 2d0oA1 LYS 322 HD3 -0.01 -0.07 -0.03 -0.04 1.68 1.53 2d0oA1 LYS 322 HE2 -0.02 0.05 -0.05 -0.04 2.99 2.93 2d0oA1 LYS 322 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 2d0oA1 PRO 323 HA -0.04 0.08 0.53 -0.51 4.44 4.50 2d0oA1 PRO 323 HB2 -0.04 -0.13 0.04 -0.04 2.28 2.11 2d0oA1 PRO 323 HB3 -0.03 0.08 0.11 -0.04 2.02 2.14 2d0oA1 PRO 323 HG2 -0.04 -0.01 0.05 -0.04 2.03 1.99 2d0oA1 PRO 323 HG3 -0.02 0.09 0.07 -0.04 2.03 2.12 2d0oA1 PRO 323 HD2 -0.03 0.15 0.21 -0.04 3.68 3.97 2d0oA1 PRO 323 HD3 -0.02 0.18 0.16 -0.04 3.65 3.93 2d0oA1 SER 324 H -0.06 0.16 0.19 -0.55 8.46 8.20 2d0oA1 SER 324 HA -0.11 0.15 0.37 -0.75 4.49 4.14 2d0oA1 SER 324 HB2 -0.08 0.04 0.02 -0.04 3.95 3.89 2d0oA1 SER 324 HB3 -0.07 0.02 0.12 -0.04 3.93 3.96 2d0oA1 SER 325 H -0.08 0.01 -0.28 -0.55 8.46 7.57 2d0oA1 SER 325 HA -0.11 0.10 0.37 -0.75 4.49 4.10 2d0oA1 SER 325 HB2 -0.02 0.04 0.07 -0.04 3.95 4.01 2d0oA1 SER 325 HB3 -0.03 -0.05 0.07 -0.04 3.93 3.87 2d0oA1 GLU 326 H -0.17 0.47 -0.59 -0.55 8.60 7.77 2d0oA1 GLU 326 HA -0.19 0.16 0.78 -0.75 4.29 4.28 2d0oA1 GLU 326 HB2 -0.09 0.13 0.02 -0.04 2.09 2.11 2d0oA1 GLU 326 HB3 -0.02 -0.03 0.14 -0.04 1.99 2.03 2d0oA1 GLU 326 HG2 0.02 0.03 -0.05 -0.04 2.34 2.30 2d0oA1 GLU 326 HG3 -0.03 -0.13 -0.12 -0.04 2.34 2.01 2d0oA1 ILE 327 H -0.45 0.52 -0.22 -0.55 8.25 7.54 2d0oA1 ILE 327 HA -0.29 0.15 0.93 -0.75 4.18 4.21 2d0oA1 ILE 327 HB -0.19 0.04 0.15 -0.04 1.89 1.84 2d0oA1 ILE 327 HG12 -0.15 0.08 -0.24 -0.04 1.49 1.14 2d0oA1 ILE 327 HG13 -0.10 -0.08 -0.18 -0.04 1.21 0.81 2d0oA1 ILE 327 HG23 -0.09 -0.01 -0.11 -0.04 0.93 0.68 2d0oA1 ILE 327 HD13 -0.08 0.04 -0.22 -0.04 0.88 0.59 2d0oA1 PHE 328 H -0.01 0.23 0.20 -0.55 8.34 8.21 2d0oA1 PHE 328 HA -0.00 0.13 1.02 -0.75 4.62 5.02 2d0oA1 PHE 328 HB2 0.00 -0.01 0.07 -0.04 3.15 3.17 2d0oA1 PHE 328 HB3 0.00 0.28 0.24 -0.04 3.06 3.54 2d0oA1 PHE 328 HD2 0.00 -0.04 -0.02 -0.04 7.28 7.18 2d0oA1 PHE 328 HE2 -0.00 -0.03 -0.04 -0.04 7.38 7.27 2d0oA1 PHE 328 HZ -0.00 -0.02 0.00 -0.04 7.32 7.26 2d0oA1 ILE 329 H 0.15 0.06 0.26 -0.55 8.25 8.16 2d0oA1 ILE 329 HA 0.06 0.13 0.88 -0.75 4.18 4.49 2d0oA1 ILE 329 HB 0.06 -0.10 0.17 -0.04 1.89 1.97 2d0oA1 ILE 329 HG12 0.04 0.03 0.11 -0.04 1.49 1.63 2d0oA1 ILE 329 HG13 0.03 -0.02 0.03 -0.04 1.21 1.22 2d0oA1 ILE 329 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.84 2d0oA1 ILE 329 HD13 0.02 0.02 -0.17 -0.04 0.88 0.71 2d0oA1 GLN 330 H 0.05 0.44 0.39 -0.55 8.47 8.80 2d0oA1 GLN 330 HA 0.04 0.24 0.71 -0.75 4.36 4.60 2d0oA1 GLN 330 HB2 0.05 -0.08 0.09 -0.04 2.15 2.16 2d0oA1 GLN 330 HB3 0.04 0.02 0.13 -0.04 2.02 2.16 2d0oA1 GLN 330 HG2 0.03 0.15 0.06 -0.04 2.40 2.60 2d0oA1 GLN 330 HG3 0.07 -0.02 -0.47 -0.04 2.39 1.93 2d0oA1 GLN 330 HE21 0.11 0.31 0.20 -0.04 6.97 7.54 2d0oA1 GLN 330 HE22 0.15 0.03 -0.11 -0.04 7.69 7.71 2d0oA1 ASP 331 H 0.03 0.21 0.26 -0.55 8.40 8.36 2d0oA1 ASP 331 HA 0.02 0.20 0.31 -0.75 4.63 4.41 2d0oA1 ASP 331 HB2 0.04 0.24 0.07 -0.04 2.71 3.01 2d0oA1 ASP 331 HB3 0.03 -0.18 0.05 -0.04 2.70 2.56 2d0oA1 LEU 332 H 0.01 0.39 0.19 -0.55 8.37 8.42 2d0oA1 LEU 332 HA 0.01 0.28 0.93 -0.75 4.35 4.81 2d0oA1 LEU 332 HB2 0.01 -0.02 -0.25 -0.04 1.64 1.34 2d0oA1 LEU 332 HB3 0.01 0.00 -0.09 -0.04 1.64 1.52 2d0oA1 LEU 332 HG 0.00 -0.00 -0.11 -0.04 1.64 1.49 2d0oA1 LEU 332 HD13 0.01 0.02 -0.03 -0.04 0.93 0.90 2d0oA1 LEU 332 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.69 2d0oA1 LEU 333 H -0.01 0.46 0.23 -0.55 8.37 8.51 2d0oA1 LEU 333 HA -0.01 0.20 0.65 -0.75 4.35 4.44 2d0oA1 LEU 333 HB2 -0.02 0.18 0.01 -0.04 1.64 1.77 2d0oA1 LEU 333 HB3 -0.03 -0.20 -0.04 -0.04 1.64 1.32 2d0oA1 LEU 333 HG -0.04 -0.05 -0.42 -0.04 1.64 1.09 2d0oA1 LEU 333 HD13 -0.02 0.01 0.06 -0.04 0.93 0.94 2d0oA1 LEU 333 HD23 -0.07 0.00 -0.02 -0.04 0.89 0.75 2d0oA1 ALA 334 H -0.01 0.25 0.10 -0.55 8.40 8.19 2d0oA1 ALA 334 HA -0.01 0.35 1.08 -0.75 4.34 4.99 2d0oA1 ALA 334 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.37 2d0oA1 VAL 335 H -0.02 0.69 0.36 -0.55 8.24 8.72 2d0oA1 VAL 335 HA -0.01 0.18 0.90 -0.75 4.13 4.43 2d0oA1 VAL 335 HB -0.03 -0.10 -0.01 -0.04 2.12 1.95 2d0oA1 VAL 335 HG13 -0.02 0.05 -0.11 -0.04 0.97 0.84 2d0oA1 VAL 335 HG23 -0.04 0.02 -0.32 -0.04 0.95 0.56 2d0oA1 ASP 336 H -0.01 0.18 0.19 -0.55 8.40 8.22 2d0oA1 ASP 336 HA -0.00 0.16 0.93 -0.75 4.63 4.96 2d0oA1 ASP 336 HB2 -0.00 0.03 0.20 -0.04 2.71 2.90 2d0oA1 ASP 336 HB3 -0.00 0.11 0.09 -0.04 2.70 2.86 2d0oA1 THR 337 H -0.00 0.67 0.42 -0.55 8.28 8.81 2d0oA1 THR 337 HA -0.00 0.23 0.86 -0.75 4.39 4.72 2d0oA1 THR 337 HB -0.00 0.03 -0.00 -0.04 4.32 4.31 2d0oA1 THR 337 HG23 -0.01 0.01 -0.29 -0.04 1.22 0.88 2d0oA1 SER 338 H 0.01 0.26 0.09 -0.55 8.46 8.28 2d0oA1 SER 338 HA 0.01 0.28 0.84 -0.75 4.49 4.88 2d0oA1 SER 338 HB2 0.01 -0.01 -0.23 -0.04 3.95 3.68 2d0oA1 SER 338 HB3 0.02 -0.00 0.05 -0.04 3.93 3.95 2d0oA1 VAL 339 H 0.02 0.67 0.23 -0.55 8.24 8.61 2d0oA1 VAL 339 HA 0.02 0.32 1.03 -0.75 4.13 4.75 2d0oA1 VAL 339 HB 0.01 0.17 -0.04 -0.04 2.12 2.22 2d0oA1 VAL 339 HG13 0.00 -0.05 -0.42 -0.04 0.97 0.47 2d0oA1 VAL 339 HG23 0.01 -0.01 -0.13 -0.04 0.95 0.78 2d0oA1 PRO 340 HA 0.18 0.14 0.52 -0.51 4.44 4.76 2d0oA1 PRO 340 HB2 -0.13 -0.02 -0.05 -0.04 2.28 2.04 2d0oA1 PRO 340 HB3 0.03 0.04 0.01 -0.04 2.02 2.06 2d0oA1 PRO 340 HG2 -0.04 -0.03 0.14 -0.04 2.03 2.06 2d0oA1 PRO 340 HG3 -0.05 0.09 -0.05 -0.04 2.03 1.97 2d0oA1 PRO 340 HD2 0.01 0.22 0.30 -0.04 3.68 4.16 2d0oA1 PRO 340 HD3 0.03 0.30 0.22 -0.04 3.65 4.15 2d0oA1 VAL 341 H 0.16 0.79 0.44 -0.55 8.24 9.08 2d0oA1 VAL 341 HA 0.04 0.10 0.83 -0.75 4.13 4.36 2d0oA1 VAL 341 HB 0.06 -0.02 0.11 -0.04 2.12 2.23 2d0oA1 VAL 341 HG13 0.03 0.05 0.03 -0.04 0.97 1.04 2d0oA1 VAL 341 HG23 0.03 0.03 -0.18 -0.04 0.95 0.79 2d0oA1 SER 342 H 0.05 0.11 0.14 -0.55 8.46 8.22 2d0oA1 SER 342 HA 0.17 0.12 0.70 -0.75 4.49 4.73 2d0oA1 SER 342 HB2 0.04 -0.07 0.11 -0.04 3.95 3.99 2d0oA1 SER 342 HB3 0.06 0.06 0.00 -0.04 3.93 4.01 2d0oA1 VAL 343 H 0.09 0.56 0.16 -0.55 8.24 8.50 2d0oA1 VAL 343 HA 0.03 0.15 0.53 -0.75 4.13 4.09 2d0oA1 VAL 343 HB 0.03 -0.11 -0.02 -0.04 2.12 1.99 2d0oA1 VAL 343 HG13 0.01 0.03 -0.37 -0.04 0.97 0.60 2d0oA1 VAL 343 HG23 0.02 0.00 -0.22 -0.04 0.95 0.71 2d0oA1 THR 344 H 0.01 0.35 0.34 -0.55 8.28 8.43 2d0oA1 THR 344 HA -0.00 0.02 0.58 -0.75 4.39 4.23 2d0oA1 THR 344 HB -0.00 -0.00 0.27 -0.04 4.32 4.54 2d0oA1 THR 344 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.12 2d0oA1 GLY 345 H -0.03 0.16 0.27 -0.55 8.43 8.28 2d0oA1 GLY 345 HA2 -0.05 -0.01 0.38 -0.51 4.01 3.82 2d0oA1 GLY 345 HA3 -0.02 0.35 0.71 -0.51 4.01 4.53 2d0oA1 GLY 346 H -0.01 0.37 -0.11 -0.55 8.43 8.13 2d0oA1 GLY 346 HA2 0.00 0.10 0.44 -0.51 4.01 4.04 2d0oA1 GLY 346 HA3 0.02 -0.02 0.33 -0.51 4.01 3.83 2d0oA1 LEU 347 H 0.01 0.18 0.23 -0.55 8.37 8.25 2d0oA1 LEU 347 HA 0.06 0.23 0.72 -0.75 4.35 4.61 2d0oA1 LEU 347 HB2 0.02 -0.02 -0.01 -0.04 1.64 1.58 2d0oA1 LEU 347 HB3 0.08 0.01 0.04 -0.04 1.64 1.73 2d0oA1 LEU 347 HG 0.01 0.03 0.03 -0.04 1.64 1.67 2d0oA1 LEU 347 HD13 0.02 0.04 -0.15 -0.04 0.93 0.80 2d0oA1 LEU 347 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 2d0oA1 ALA 348 H 0.01 -0.03 -0.05 -0.55 8.40 7.78 2d0oA1 ALA 348 HA -0.07 0.10 1.00 -0.75 4.34 4.62 2d0oA1 ALA 348 HB3 -0.63 0.05 0.05 -0.04 1.41 0.84 2d0oA1 GLY 349 H 0.09 0.13 -0.07 -0.55 8.43 8.03 2d0oA1 GLY 349 HA2 0.10 0.06 0.29 -0.51 4.01 3.95 2d0oA1 GLY 349 HA3 0.10 0.16 0.45 -0.51 4.01 4.21 2d0oA1 GLU 350 H 0.07 -0.24 -0.19 -0.55 8.60 7.70 2d0oA1 GLU 350 HA 0.09 0.15 0.33 -0.75 4.29 4.11 2d0oA1 GLU 350 HB2 0.05 -0.12 0.08 -0.04 2.09 2.06 2d0oA1 GLU 350 HB3 0.02 0.17 -0.08 -0.04 1.99 2.06 2d0oA1 GLU 350 HG2 0.04 0.11 -0.11 -0.04 2.34 2.34 2d0oA1 GLU 350 HG3 0.09 0.14 -0.29 -0.04 2.34 2.23 2d0oA1 PHE 351 H -0.12 0.32 0.28 -0.55 8.34 8.26 2d0oA1 PHE 351 HA 0.02 0.00 0.66 -0.75 4.62 4.54 2d0oA1 PHE 351 HB2 0.02 -0.03 -0.18 -0.04 3.15 2.92 2d0oA1 PHE 351 HB3 0.02 0.07 -0.07 -0.04 3.06 3.04 2d0oA1 PHE 351 HD2 0.02 0.03 -0.16 -0.04 7.28 7.14 2d0oA1 PHE 351 HE2 0.01 0.01 -0.07 -0.04 7.38 7.29 2d0oA1 PHE 351 HZ 0.01 0.01 -0.03 -0.04 7.32 7.26 2d0oA1 SER 352 H 0.19 0.73 0.31 -0.55 8.46 9.14 2d0oA1 SER 352 HA -0.15 0.19 0.84 -0.75 4.49 4.62 2d0oA1 SER 352 HB2 -0.04 0.01 -0.18 -0.04 3.95 3.69 2d0oA1 SER 352 HB3 0.02 -0.04 -0.08 -0.04 3.93 3.79 2d0oA1 LEU 353 H 0.01 0.19 0.10 -0.55 8.37 8.12 2d0oA1 LEU 353 HA 0.10 0.19 0.58 -0.75 4.35 4.46 2d0oA1 LEU 353 HB2 0.03 -0.01 0.08 -0.04 1.64 1.70 2d0oA1 LEU 353 HB3 0.05 -0.01 -0.17 -0.04 1.64 1.46 2d0oA1 LEU 353 HG 0.09 -0.02 -0.05 -0.04 1.64 1.63 2d0oA1 LEU 353 HD13 0.05 0.01 -0.06 -0.04 0.93 0.89 2d0oA1 LEU 353 HD23 0.15 0.01 -0.23 -0.04 0.89 0.79 2d0oA1 GLU 354 H 0.05 0.84 0.33 -0.55 8.60 9.27 2d0oA1 GLU 354 HA 0.02 0.12 0.76 -0.75 4.29 4.44 2d0oA1 GLU 354 HB2 0.03 0.01 0.08 -0.04 2.09 2.16 2d0oA1 GLU 354 HB3 0.02 0.01 0.03 -0.04 1.99 2.00 2d0oA1 GLU 354 HG2 0.05 0.11 -0.17 -0.04 2.34 2.28 2d0oA1 GLU 354 HG3 0.03 0.00 -0.02 -0.04 2.34 2.31 2d0oA1 GLN 355 H 0.01 0.10 0.15 -0.55 8.47 8.18 2d0oA1 GLN 355 HA 0.01 0.26 0.70 -0.75 4.36 4.58 2d0oA1 GLN 355 HB2 0.00 -0.07 0.08 -0.04 2.15 2.12 2d0oA1 GLN 355 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2d0oA1 GLN 355 HG2 0.00 0.06 0.03 -0.04 2.40 2.46 2d0oA1 GLN 355 HG3 0.00 0.00 0.05 -0.04 2.39 2.40 2d0oA1 GLN 355 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 2d0oA1 GLN 355 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 2d0oA1 ALA 356 H 0.00 0.67 0.44 -0.55 8.40 8.96 2d0oA1 ALA 356 HA 0.00 0.07 0.83 -0.75 4.34 4.49 2d0oA1 ALA 356 HB3 0.00 -0.01 -0.23 -0.04 1.41 1.13 2d0oA1 VAL 357 H -0.00 0.69 0.32 -0.55 8.24 8.69 2d0oA1 VAL 357 HA -0.01 0.30 1.21 -0.75 4.13 4.88 2d0oA1 VAL 357 HB -0.00 -0.07 0.14 -0.04 2.12 2.15 2d0oA1 VAL 357 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.76 2d0oA1 VAL 357 HG23 -0.00 0.04 -0.13 -0.04 0.95 0.81 2d0oA1 GLY 358 H -0.01 0.59 0.28 -0.55 8.43 8.75 2d0oA1 GLY 358 HA2 -0.02 0.16 1.07 -0.51 4.01 4.71 2d0oA1 GLY 358 HA3 -0.02 0.02 0.35 -0.51 4.01 3.84 2d0oA1 ILE 359 H -0.02 0.77 0.42 -0.55 8.25 8.87 2d0oA1 ILE 359 HA -0.02 0.44 1.17 -0.75 4.18 5.02 2d0oA1 ILE 359 HB -0.01 -0.09 0.02 -0.04 1.89 1.77 2d0oA1 ILE 359 HG12 -0.01 0.08 -0.07 -0.04 1.49 1.45 2d0oA1 ILE 359 HG13 -0.01 -0.06 -0.54 -0.04 1.21 0.56 2d0oA1 ILE 359 HG23 -0.00 -0.01 -0.25 -0.04 0.93 0.62 2d0oA1 ILE 359 HD13 -0.00 -0.02 -0.15 -0.04 0.88 0.67 2d0oA1 ALA 360 H -0.02 0.66 0.35 -0.55 8.40 8.84 2d0oA1 ALA 360 HA -0.02 0.29 1.18 -0.75 4.34 5.04 2d0oA1 ALA 360 HB3 -0.03 -0.03 0.03 -0.04 1.41 1.35 2d0oA1 SER 361 H 0.00 0.51 0.41 -0.55 8.46 8.84 2d0oA1 SER 361 HA 0.01 0.34 1.08 -0.75 4.49 5.17 2d0oA1 SER 361 HB2 0.02 0.06 0.07 -0.04 3.95 4.05 2d0oA1 SER 361 HB3 0.01 -0.01 -0.09 -0.04 3.93 3.81 2d0oA1 MET 362 H 0.02 0.51 0.27 -0.55 8.47 8.73 2d0oA1 MET 362 HA 0.02 0.22 0.86 -0.75 4.52 4.87 2d0oA1 MET 362 HB2 0.03 -0.10 -0.30 -0.04 2.15 1.74 2d0oA1 MET 362 HB3 0.04 -0.05 0.05 -0.04 2.03 2.03 2d0oA1 MET 362 HG2 0.03 0.01 -0.23 -0.04 2.63 2.39 2d0oA1 MET 362 HG3 0.07 -0.01 -0.55 -0.04 2.56 2.03 2d0oA1 MET 362 HE3 0.06 0.00 -0.14 -0.04 2.10 1.98 2d0oA1 VAL 363 H 0.01 0.66 0.30 -0.55 8.24 8.65 2d0oA1 VAL 363 HA 0.03 0.18 1.19 -0.75 4.13 4.77 2d0oA1 VAL 363 HB 0.01 -0.05 -0.07 -0.04 2.12 1.97 2d0oA1 VAL 363 HG13 -0.00 -0.01 0.02 -0.04 0.97 0.94 2d0oA1 VAL 363 HG23 -0.01 0.09 -0.17 -0.04 0.95 0.82 2d0oA1 LYS 364 H 0.03 0.33 0.25 -0.55 8.42 8.48 2d0oA1 LYS 364 HA -0.04 0.34 1.14 -0.75 4.32 5.00 2d0oA1 LYS 364 HB2 -0.03 -0.11 -0.11 -0.04 1.87 1.57 2d0oA1 LYS 364 HB3 0.02 0.02 0.10 -0.04 1.79 1.89 2d0oA1 LYS 364 HG2 -0.02 0.25 -0.12 -0.04 1.46 1.53 2d0oA1 LYS 364 HG3 -0.12 -0.07 -0.08 -0.04 1.46 1.15 2d0oA1 LYS 364 HD2 0.02 -0.08 -0.07 -0.04 1.69 1.52 2d0oA1 LYS 364 HD3 0.03 0.02 -0.04 -0.04 1.68 1.65 2d0oA1 LYS 364 HE2 -0.09 -0.13 -0.08 -0.04 2.99 2.66 2d0oA1 LYS 364 HE3 0.10 -0.01 -0.03 -0.04 2.99 3.00 2d0oA1 SER 365 H -0.02 0.55 0.25 -0.55 8.46 8.70 2d0oA1 SER 365 HA 0.03 0.22 0.89 -0.75 4.49 4.87 2d0oA1 SER 365 HB2 -0.01 -0.02 -0.04 -0.04 3.95 3.84 2d0oA1 SER 365 HB3 -0.01 -0.00 0.00 -0.04 3.93 3.88 2d0oA1 ASP 366 H 0.01 0.13 0.17 -0.55 8.40 8.17 2d0oA1 ASP 366 HA 0.02 0.13 0.53 -0.75 4.63 4.55 2d0oA1 ASP 366 HB2 0.01 0.00 0.04 -0.04 2.71 2.73 2d0oA1 ASP 366 HB3 0.02 0.03 0.12 -0.04 2.70 2.83 2d0oA1 ARG 367 H 0.00 0.24 0.15 -0.55 8.46 8.30 2d0oA1 ARG 367 HA -0.00 0.10 0.44 -0.75 4.34 4.12 2d0oA1 ARG 367 HB2 0.01 -0.02 0.16 -0.04 1.90 2.00 2d0oA1 ARG 367 HB3 0.01 0.13 -0.03 -0.04 1.80 1.86 2d0oA1 ARG 367 HG2 0.01 -0.08 -0.09 -0.04 1.67 1.47 2d0oA1 ARG 367 HG3 0.00 0.05 -0.20 -0.04 1.67 1.48 2d0oA1 ARG 367 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 2d0oA1 ARG 367 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.16 2d0oA1 LEU 368 H -0.00 0.14 0.10 -0.55 8.37 8.07 2d0oA1 LEU 368 HA -0.00 0.28 0.80 -0.75 4.35 4.68 2d0oA1 LEU 368 HB2 -0.00 -0.07 -0.03 -0.04 1.64 1.50 2d0oA1 LEU 368 HB3 -0.00 0.01 0.10 -0.04 1.64 1.70 2d0oA1 LEU 368 HG -0.01 0.02 -0.20 -0.04 1.64 1.41 2d0oA1 LEU 368 HD13 -0.00 0.01 -0.24 -0.04 0.93 0.66 2d0oA1 LEU 368 HD23 -0.01 0.04 -0.17 -0.04 0.89 0.70 2d0oA1 GLN 369 H -0.00 0.34 0.14 -0.55 8.47 8.41 2d0oA1 GLN 369 HA 0.00 0.13 0.60 -0.75 4.36 4.33 2d0oA1 GLN 369 HB2 -0.00 0.08 0.28 -0.04 2.15 2.47 2d0oA1 GLN 369 HB3 -0.00 -0.11 0.17 -0.04 2.02 2.03 2d0oA1 GLN 369 HG2 -0.00 0.00 -0.00 -0.04 2.40 2.36 2d0oA1 GLN 369 HG3 -0.00 0.21 0.17 -0.04 2.39 2.73 2d0oA1 GLN 369 HE21 -0.01 -0.06 -0.05 -0.04 6.97 6.81 2d0oA1 GLN 369 HE22 -0.01 0.32 -0.05 -0.04 7.69 7.91 2d0oA1 MET 370 H 0.00 0.50 0.04 -0.55 8.47 8.47 2d0oA1 MET 370 HA -0.00 0.06 0.33 -0.75 4.52 4.15 2d0oA1 MET 370 HB2 0.01 0.07 0.10 -0.04 2.15 2.28 2d0oA1 MET 370 HB3 0.00 0.03 0.02 -0.04 2.03 2.03 2d0oA1 MET 370 HG2 0.00 0.12 -0.03 -0.04 2.63 2.68 2d0oA1 MET 370 HG3 0.01 0.00 0.13 -0.04 2.56 2.66 2d0oA1 MET 370 HE3 0.00 0.02 0.04 -0.04 2.10 2.13 2d0oA1 ALA 371 H 0.00 0.18 -0.03 -0.55 8.40 8.01 2d0oA1 ALA 371 HA -0.00 0.09 0.35 -0.75 4.34 4.02 2d0oA1 ALA 371 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 2d0oA1 MET 372 H -0.00 0.15 -0.47 -0.55 8.47 7.60 2d0oA1 MET 372 HA -0.01 0.09 0.32 -0.75 4.52 4.16 2d0oA1 MET 372 HB2 -0.00 0.02 0.06 -0.04 2.15 2.19 2d0oA1 MET 372 HB3 -0.01 0.02 -0.06 -0.04 2.03 1.95 2d0oA1 MET 372 HG2 -0.01 -0.01 0.01 -0.04 2.63 2.58 2d0oA1 MET 372 HG3 -0.01 0.00 0.02 -0.04 2.56 2.53 2d0oA1 MET 372 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 2d0oA1 ILE 373 H -0.01 0.26 -0.21 -0.55 8.25 7.74 2d0oA1 ILE 373 HA -0.02 0.04 0.49 -0.75 4.18 3.93 2d0oA1 ILE 373 HB -0.01 0.12 0.12 -0.04 1.89 2.08 2d0oA1 ILE 373 HG12 -0.01 -0.02 -0.17 -0.04 1.49 1.25 2d0oA1 ILE 373 HG13 -0.00 0.07 -0.11 -0.04 1.21 1.13 2d0oA1 ILE 373 HG23 -0.02 -0.02 -0.17 -0.04 0.93 0.68 2d0oA1 ILE 373 HD13 0.00 -0.04 -0.16 -0.04 0.88 0.65 2d0oA1 ALA 374 H -0.01 0.60 -0.11 -0.55 8.40 8.33 2d0oA1 ALA 374 HA -0.02 -0.00 0.32 -0.75 4.34 3.88 2d0oA1 ALA 374 HB3 -0.01 0.04 0.01 -0.04 1.41 1.41 2d0oA1 ARG 375 H -0.01 0.60 -0.11 -0.55 8.46 8.38 2d0oA1 ARG 375 HA -0.02 0.04 0.38 -0.75 4.34 3.99 2d0oA1 ARG 375 HB2 -0.01 0.16 0.16 -0.04 1.90 2.17 2d0oA1 ARG 375 HB3 -0.01 0.01 -0.03 -0.04 1.80 1.72 2d0oA1 ARG 375 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.62 2d0oA1 ARG 375 HG3 -0.01 -0.01 0.08 -0.04 1.67 1.68 2d0oA1 ARG 375 HD2 -0.00 0.02 0.03 -0.04 3.22 3.22 2d0oA1 ARG 375 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.19 2d0oA1 GLU 376 H -0.03 0.32 -0.45 -0.55 8.60 7.89 2d0oA1 GLU 376 HA -0.04 0.04 0.43 -0.75 4.29 3.97 2d0oA1 GLU 376 HB2 -0.03 0.05 0.14 -0.04 2.09 2.21 2d0oA1 GLU 376 HB3 -0.05 0.11 0.22 -0.04 1.99 2.23 2d0oA1 GLU 376 HG2 -0.08 -0.05 0.02 -0.04 2.34 2.20 2d0oA1 GLU 376 HG3 -0.09 -0.01 -0.20 -0.04 2.34 2.00 2d0oA1 ILE 377 H -0.04 0.58 0.01 -0.55 8.25 8.24 2d0oA1 ILE 377 HA -0.06 -0.00 0.48 -0.75 4.18 3.85 2d0oA1 ILE 377 HB -0.04 0.15 0.10 -0.04 1.89 2.06 2d0oA1 ILE 377 HG12 -0.06 -0.06 -0.00 -0.04 1.49 1.33 2d0oA1 ILE 377 HG13 -0.05 0.13 0.08 -0.04 1.21 1.33 2d0oA1 ILE 377 HG23 -0.05 -0.01 -0.16 -0.04 0.93 0.68 2d0oA1 ILE 377 HD13 -0.03 -0.04 -0.15 -0.04 0.88 0.62 2d0oA1 GLU 378 H -0.03 0.50 -0.24 -0.55 8.60 8.28 2d0oA1 GLU 378 HA -0.03 0.13 0.37 -0.75 4.29 4.00 2d0oA1 GLU 378 HB2 -0.02 0.10 0.17 -0.04 2.09 2.31 2d0oA1 GLU 378 HB3 -0.02 -0.04 -0.04 -0.04 1.99 1.85 2d0oA1 GLU 378 HG2 -0.03 0.31 0.17 -0.04 2.34 2.75 2d0oA1 GLU 378 HG3 -0.02 0.11 0.08 -0.04 2.34 2.46 2d0oA1 GLN 379 H -0.03 0.39 -0.19 -0.55 8.47 8.09 2d0oA1 GLN 379 HA -0.02 0.05 0.42 -0.75 4.36 4.05 2d0oA1 GLN 379 HB2 -0.02 0.03 0.14 -0.04 2.15 2.25 2d0oA1 GLN 379 HB3 -0.03 0.06 0.13 -0.04 2.02 2.13 2d0oA1 GLN 379 HG2 -0.02 -0.05 0.00 -0.04 2.40 2.29 2d0oA1 GLN 379 HG3 -0.02 0.01 -0.14 -0.04 2.39 2.19 2d0oA1 GLN 379 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 2d0oA1 GLN 379 HE22 -0.02 -0.00 0.00 -0.04 7.69 7.64 2d0oA1 LYS 380 H -0.05 0.38 -0.19 -0.55 8.42 8.01 2d0oA1 LYS 380 HA -0.04 0.04 0.39 -0.75 4.32 3.95 2d0oA1 LYS 380 HB2 -0.07 0.06 0.14 -0.04 1.87 1.96 2d0oA1 LYS 380 HB3 -0.07 -0.06 0.02 -0.04 1.79 1.64 2d0oA1 LYS 380 HG2 -0.06 -0.03 0.01 -0.04 1.46 1.33 2d0oA1 LYS 380 HG3 -0.07 0.19 0.09 -0.04 1.46 1.62 2d0oA1 LYS 380 HD2 -0.15 -0.04 -0.06 -0.04 1.69 1.40 2d0oA1 LYS 380 HD3 -0.13 -0.02 -0.02 -0.04 1.68 1.46 2d0oA1 LYS 380 HE2 -0.11 0.01 -0.02 -0.04 2.99 2.83 2d0oA1 LYS 380 HE3 -0.23 -0.07 -0.04 -0.04 2.99 2.62 2d0oA1 LEU 381 H -0.04 0.41 -0.19 -0.55 8.37 8.00 2d0oA1 LEU 381 HA -0.03 0.15 0.79 -0.75 4.35 4.51 2d0oA1 LEU 381 HB2 -0.04 0.04 -0.05 -0.04 1.64 1.55 2d0oA1 LEU 381 HB3 -0.04 -0.01 -0.07 -0.04 1.64 1.48 2d0oA1 LEU 381 HG -0.05 0.01 -0.09 -0.04 1.64 1.46 2d0oA1 LEU 381 HD13 -0.05 -0.02 -0.12 -0.04 0.93 0.69 2d0oA1 LEU 381 HD23 -0.04 0.01 -0.16 -0.04 0.89 0.66 2d0oA1 ASN 382 H -0.03 0.38 -0.12 -0.55 8.53 8.22 2d0oA1 ASN 382 HA -0.02 0.06 0.33 -0.75 4.76 4.37 2d0oA1 ASN 382 HB2 -0.02 -0.02 -0.10 -0.04 2.88 2.69 2d0oA1 ASN 382 HB3 -0.02 0.21 0.29 -0.04 2.79 3.23 2d0oA1 ASN 382 HD21 -0.01 -0.06 0.06 -0.04 7.03 6.98 2d0oA1 ASN 382 HD22 -0.01 0.03 0.09 -0.04 7.74 7.80 2d0oA1 ILE 383 H -0.03 0.14 -0.06 -0.55 8.25 7.75 2d0oA1 ILE 383 HA -0.03 0.24 0.79 -0.75 4.18 4.42 2d0oA1 ILE 383 HB -0.04 -0.14 -0.20 -0.04 1.89 1.47 2d0oA1 ILE 383 HG12 -0.03 0.25 -0.12 -0.04 1.49 1.55 2d0oA1 ILE 383 HG13 -0.03 0.04 -0.71 -0.04 1.21 0.46 2d0oA1 ILE 383 HG23 -0.06 0.05 -0.38 -0.04 0.93 0.51 2d0oA1 ILE 383 HD13 -0.05 -0.06 -0.17 -0.04 0.88 0.56 2d0oA1 ASP 384 H -0.03 0.27 0.05 -0.55 8.40 8.14 2d0oA1 ASP 384 HA -0.02 0.01 0.49 -0.75 4.63 4.35 2d0oA1 ASP 384 HB2 -0.04 0.15 0.21 -0.04 2.71 2.99 2d0oA1 ASP 384 HB3 -0.02 -0.03 -0.02 -0.04 2.70 2.59 2d0oA1 VAL 385 H -0.02 0.19 0.20 -0.55 8.24 8.05 2d0oA1 VAL 385 HA -0.06 0.32 1.01 -0.75 4.13 4.66 2d0oA1 VAL 385 HB -0.03 -0.02 0.11 -0.04 2.12 2.15 2d0oA1 VAL 385 HG13 -0.03 -0.04 -0.17 -0.04 0.97 0.69 2d0oA1 VAL 385 HG23 -0.04 0.04 -0.20 -0.04 0.95 0.71 2d0oA1 GLN 386 H -0.05 0.60 0.31 -0.55 8.47 8.78 2d0oA1 GLN 386 HA 0.00 0.15 0.81 -0.75 4.36 4.57 2d0oA1 GLN 386 HB2 0.04 0.08 0.01 -0.04 2.15 2.24 2d0oA1 GLN 386 HB3 0.03 0.04 0.04 -0.04 2.02 2.08 2d0oA1 GLN 386 HG2 -0.05 0.01 -0.06 -0.04 2.40 2.25 2d0oA1 GLN 386 HG3 0.00 -0.04 -0.10 -0.04 2.39 2.21 2d0oA1 GLN 386 HE21 0.10 0.03 -0.07 -0.04 6.97 6.98 2d0oA1 GLN 386 HE22 0.04 -0.02 -0.14 -0.04 7.69 7.52 2d0oA1 ILE 387 H 0.02 0.17 0.15 -0.55 8.25 8.03 2d0oA1 ILE 387 HA 0.01 0.15 0.77 -0.75 4.18 4.36 2d0oA1 ILE 387 HB 0.02 0.02 0.12 -0.04 1.89 2.00 2d0oA1 ILE 387 HG12 0.00 0.01 -0.16 -0.04 1.49 1.30 2d0oA1 ILE 387 HG13 0.00 -0.04 -0.14 -0.04 1.21 0.99 2d0oA1 ILE 387 HG23 0.02 0.07 -0.14 -0.04 0.93 0.84 2d0oA1 ILE 387 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.67 2d0oA1 GLY 388 H 0.03 0.55 0.25 -0.55 8.43 8.71 2d0oA1 GLY 388 HA2 0.07 0.15 0.45 -0.51 4.01 4.17 2d0oA1 GLY 388 HA3 0.06 -0.04 0.31 -0.51 4.01 3.82 2d0oA1 GLY 389 H 0.06 0.09 0.04 -0.55 8.43 8.07 2d0oA1 GLY 389 HA2 0.04 0.19 0.50 -0.51 4.01 4.22 2d0oA1 GLY 389 HA3 0.04 0.02 0.37 -0.51 4.01 3.94 2d0oA1 ALA 390 H 0.03 0.16 0.14 -0.55 8.40 8.18 2d0oA1 ALA 390 HA 0.04 0.17 0.45 -0.75 4.34 4.24 2d0oA1 ALA 390 HB3 0.04 0.02 0.12 -0.04 1.41 1.55 2d0oA1 GLU 391 H 0.05 0.31 0.19 -0.55 8.60 8.60 2d0oA1 GLU 391 HA 0.04 0.06 0.27 -0.75 4.29 3.91 2d0oA1 GLU 391 HB2 0.05 0.20 0.08 -0.04 2.09 2.38 2d0oA1 GLU 391 HB3 0.07 0.02 0.08 -0.04 1.99 2.12 2d0oA1 GLU 391 HG2 0.05 -0.01 -0.17 -0.04 2.34 2.16 2d0oA1 GLU 391 HG3 0.04 -0.04 -0.00 -0.04 2.34 2.29 2d0oA1 ALA 392 H 0.05 0.15 -0.23 -0.55 8.40 7.82 2d0oA1 ALA 392 HA 0.02 0.04 0.29 -0.75 4.34 3.94 2d0oA1 ALA 392 HB3 0.01 0.05 -0.05 -0.04 1.41 1.38 2d0oA1 GLU 393 H 0.03 0.16 -0.38 -0.55 8.60 7.86 2d0oA1 GLU 393 HA 0.02 0.13 0.33 -0.75 4.29 4.01 2d0oA1 GLU 393 HB2 0.02 0.00 0.05 -0.04 2.09 2.12 2d0oA1 GLU 393 HB3 0.03 0.10 0.05 -0.04 1.99 2.13 2d0oA1 GLU 393 HG2 0.03 -0.02 -0.28 -0.04 2.34 2.03 2d0oA1 GLU 393 HG3 0.02 0.09 -0.02 -0.04 2.34 2.39 2d0oA1 ALA 394 H 0.03 0.35 -0.23 -0.55 8.40 8.01 2d0oA1 ALA 394 HA 0.04 0.12 0.27 -0.75 4.34 4.02 2d0oA1 ALA 394 HB3 0.04 0.03 -0.07 -0.04 1.41 1.36 2d0oA1 ALA 395 H 0.03 0.59 -0.26 -0.55 8.40 8.22 2d0oA1 ALA 395 HA 0.02 -0.14 -0.01 -0.75 4.34 3.46 2d0oA1 ALA 395 HB3 0.02 0.02 -0.03 -0.04 1.41 1.38 2d0oA1 ILE 396 H 0.01 0.56 -0.25 -0.55 8.25 8.02 2d0oA1 ILE 396 HA 0.00 -0.00 0.26 -0.75 4.18 3.69 2d0oA1 ILE 396 HB 0.01 0.07 0.07 -0.04 1.89 2.00 2d0oA1 ILE 396 HG12 -0.00 0.00 -0.15 -0.04 1.49 1.30 2d0oA1 ILE 396 HG13 0.00 0.01 -0.05 -0.04 1.21 1.13 2d0oA1 ILE 396 HG23 -0.00 0.01 -0.26 -0.04 0.93 0.64 2d0oA1 ILE 396 HD13 -0.00 -0.03 -0.29 -0.04 0.88 0.52 2d0oA1 LEU 397 H 0.02 0.55 -0.18 -0.55 8.37 8.22 2d0oA1 LEU 397 HA 0.01 0.07 0.34 -0.75 4.35 4.02 2d0oA1 LEU 397 HB2 0.03 -0.00 0.12 -0.04 1.64 1.75 2d0oA1 LEU 397 HB3 0.03 -0.02 -0.05 -0.04 1.64 1.56 2d0oA1 LEU 397 HG 0.02 0.18 0.02 -0.04 1.64 1.82 2d0oA1 LEU 397 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.81 2d0oA1 LEU 397 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 2d0oA1 GLY 398 H 0.02 0.53 -0.22 -0.55 8.43 8.22 2d0oA1 GLY 398 HA2 0.01 0.00 0.45 -0.51 4.01 3.97 2d0oA1 GLY 398 HA3 0.01 0.13 0.39 -0.51 4.01 4.04 2d0oA1 ALA 399 H 0.00 0.66 -0.07 -0.55 8.40 8.45 2d0oA1 ALA 399 HA 0.00 -0.07 0.30 -0.75 4.34 3.82 2d0oA1 ALA 399 HB3 -0.00 0.01 -0.01 -0.04 1.41 1.37 2d0oA1 LEU 400 H -0.01 0.42 -0.52 -0.55 8.37 7.72 2d0oA1 LEU 400 HA -0.04 0.06 0.24 -0.75 4.35 3.86 2d0oA1 LEU 400 HB2 -0.01 0.10 0.03 -0.04 1.64 1.71 2d0oA1 LEU 400 HB3 -0.03 -0.02 0.00 -0.04 1.64 1.55 2d0oA1 LEU 400 HG -0.03 0.05 -0.13 -0.04 1.64 1.50 2d0oA1 LEU 400 HD13 -0.02 -0.03 -0.17 -0.04 0.93 0.67 2d0oA1 LEU 400 HD23 -0.07 -0.01 -0.25 -0.04 0.89 0.52 2d0oA1 THR 401 H -0.01 0.40 -0.56 -0.55 8.28 7.56 2d0oA1 THR 401 HA -0.01 0.17 0.72 -0.75 4.39 4.52 2d0oA1 THR 401 HB -0.00 -0.03 0.20 -0.04 4.32 4.44 2d0oA1 THR 401 HG23 0.00 0.05 0.02 -0.04 1.22 1.25 2d0oA1 THR 402 H -0.01 0.49 -0.32 -0.55 8.28 7.89 2d0oA1 THR 402 HA -0.00 0.21 0.60 -0.75 4.39 4.44 2d0oA1 THR 402 HB -0.01 0.08 0.07 -0.04 4.32 4.42 2d0oA1 THR 402 HG23 0.01 0.07 -0.10 -0.04 1.22 1.17 2d0oA1 PRO 403 HA -0.01 0.05 0.42 -0.51 4.44 4.39 2d0oA1 PRO 403 HB2 0.01 0.01 -0.01 -0.04 2.28 2.24 2d0oA1 PRO 403 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2d0oA1 PRO 403 HG2 0.01 0.00 0.10 -0.04 2.03 2.10 2d0oA1 PRO 403 HG3 0.00 0.05 0.11 -0.04 2.03 2.15 2d0oA1 PRO 403 HD2 0.00 0.04 0.30 -0.04 3.68 3.98 2d0oA1 PRO 403 HD3 -0.00 0.25 0.25 -0.04 3.65 4.10 2d0oA1 GLY 404 H -0.01 0.14 0.14 -0.55 8.43 8.15 2d0oA1 GLY 404 HA2 0.03 -0.04 0.31 -0.51 4.01 3.80 2d0oA1 GLY 404 HA3 0.05 0.13 0.58 -0.51 4.01 4.26 2d0oA1 THR 405 H -0.06 0.31 -0.26 -0.55 8.28 7.72 2d0oA1 THR 405 HA -0.40 0.14 0.62 -0.75 4.39 4.00 2d0oA1 THR 405 HB -0.17 -0.07 -0.08 -0.04 4.32 3.96 2d0oA1 THR 405 HG23 0.00 0.01 -0.22 -0.04 1.22 0.97 2d0oA1 THR 406 H -0.78 0.35 0.14 -0.55 8.28 7.44 2d0oA1 THR 406 HA -0.19 0.05 0.32 -0.75 4.39 3.82 2d0oA1 THR 406 HB -0.22 0.09 -0.15 -0.04 4.32 4.00 2d0oA1 THR 406 HG23 -0.40 0.03 -0.22 -0.04 1.22 0.58 2d0oA1 ARG 407 H -0.10 0.09 0.05 -0.55 8.46 7.95 2d0oA1 ARG 407 HA -0.06 0.01 0.35 -0.75 4.34 3.88 2d0oA1 ARG 407 HB2 -0.03 -0.01 -0.08 -0.04 1.90 1.74 2d0oA1 ARG 407 HB3 -0.02 -0.03 -0.29 -0.04 1.80 1.41 2d0oA1 ARG 407 HG2 -0.04 -0.01 -0.14 -0.04 1.67 1.44 2d0oA1 ARG 407 HG3 -0.06 -0.04 -0.01 -0.04 1.67 1.52 2d0oA1 ARG 407 HD2 -0.02 0.04 -0.03 -0.04 3.22 3.16 2d0oA1 ARG 407 HD3 -0.02 0.09 -0.15 -0.04 3.22 3.10 2d0oA1 PRO 408 HA -0.00 0.14 0.50 -0.51 4.44 4.57 2d0oA1 PRO 408 HB2 0.03 0.05 0.10 -0.04 2.28 2.41 2d0oA1 PRO 408 HB3 0.02 -0.11 0.28 -0.04 2.02 2.16 2d0oA1 PRO 408 HG2 0.08 0.03 0.19 -0.04 2.03 2.29 2d0oA1 PRO 408 HG3 0.04 0.01 0.18 -0.04 2.03 2.21 2d0oA1 PRO 408 HD2 0.07 0.13 0.38 -0.04 3.68 4.22 2d0oA1 PRO 408 HD3 0.02 0.01 0.23 -0.04 3.65 3.88 2d0oA1 LEU 409 H 0.00 0.39 0.35 -0.55 8.37 8.56 2d0oA1 LEU 409 HA 0.09 0.22 0.94 -0.75 4.35 4.84 2d0oA1 LEU 409 HB2 -0.07 0.27 -0.29 -0.04 1.64 1.50 2d0oA1 LEU 409 HB3 -0.02 -0.13 -0.05 -0.04 1.64 1.39 2d0oA1 LEU 409 HG 0.06 0.10 -0.11 -0.04 1.64 1.65 2d0oA1 LEU 409 HD13 -0.08 -0.00 -0.17 -0.04 0.93 0.64 2d0oA1 LEU 409 HD23 -0.00 -0.06 -0.42 -0.04 0.89 0.38 2d0oA1 ALA 410 H 0.05 0.72 0.37 -0.55 8.40 8.99 2d0oA1 ALA 410 HA 0.00 0.22 1.23 -0.75 4.34 5.04 2d0oA1 ALA 410 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 2d0oA1 ILE 411 H -0.01 0.64 0.39 -0.55 8.25 8.73 2d0oA1 ILE 411 HA 0.00 0.26 1.08 -0.75 4.18 4.76 2d0oA1 ILE 411 HB -0.00 -0.03 -0.04 -0.04 1.89 1.78 2d0oA1 ILE 411 HG12 -0.01 0.12 0.05 -0.04 1.49 1.61 2d0oA1 ILE 411 HG13 -0.01 -0.11 -0.09 -0.04 1.21 0.96 2d0oA1 ILE 411 HG23 0.00 0.01 -0.20 -0.04 0.93 0.70 2d0oA1 ILE 411 HD13 0.00 -0.03 -0.23 -0.04 0.88 0.59 2d0oA1 LEU 412 H -0.01 0.63 0.27 -0.55 8.37 8.71 2d0oA1 LEU 412 HA -0.00 0.22 0.88 -0.75 4.35 4.70 2d0oA1 LEU 412 HB2 -0.02 -0.04 0.15 -0.04 1.64 1.70 2d0oA1 LEU 412 HB3 0.01 -0.04 -0.03 -0.04 1.64 1.54 2d0oA1 LEU 412 HG -0.01 0.00 -0.25 -0.04 1.64 1.34 2d0oA1 LEU 412 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.81 2d0oA1 LEU 412 HD23 0.00 0.04 -0.05 -0.04 0.89 0.83 2d0oA1 ASP 413 H 0.01 0.99 0.20 -0.55 8.40 9.06 2d0oA1 ASP 413 HA 0.00 0.11 0.64 -0.75 4.63 4.62 2d0oA1 ASP 413 HB2 0.01 0.04 -0.07 -0.04 2.71 2.65 2d0oA1 ASP 413 HB3 0.03 -0.02 0.18 -0.04 2.70 2.84 2d0oA1 LEU 414 H -0.02 0.80 0.28 -0.55 8.37 8.88 2d0oA1 LEU 414 HA 0.11 0.11 0.57 -0.75 4.35 4.39 2d0oA1 LEU 414 HB2 -0.19 -0.11 0.11 -0.04 1.64 1.40 2d0oA1 LEU 414 HB3 -0.26 0.01 -0.02 -0.04 1.64 1.33 2d0oA1 LEU 414 HG -0.08 0.21 -0.08 -0.04 1.64 1.64 2d0oA1 LEU 414 HD13 -0.39 0.01 -0.14 -0.04 0.93 0.37 2d0oA1 LEU 414 HD23 0.08 -0.00 -0.28 -0.04 0.89 0.65 2d0oA1 GLY 415 H 0.12 0.52 0.33 -0.55 8.43 8.85 2d0oA1 GLY 415 HA2 0.06 0.05 0.84 -0.51 4.01 4.45 2d0oA1 GLY 415 HA3 0.07 -0.04 0.46 -0.51 4.01 4.00 2d0oA1 ALA 416 H 0.06 0.07 0.25 -0.55 8.40 8.24 2d0oA1 ALA 416 HA 0.08 0.10 0.92 -0.75 4.34 4.68 2d0oA1 ALA 416 HB3 0.04 0.04 0.09 -0.04 1.41 1.54 2d0oA1 GLY 417 H 0.05 0.02 0.18 -0.55 8.43 8.13 2d0oA1 GLY 417 HA2 0.02 0.15 0.43 -0.51 4.01 4.10 2d0oA1 GLY 417 HA3 0.03 0.07 0.31 -0.51 4.01 3.90 2d0oA1 SER 418 H 0.06 -0.00 -0.11 -0.55 8.46 7.86 2d0oA1 SER 418 HA 0.04 0.14 0.24 -0.75 4.49 4.15 2d0oA1 SER 418 HB2 0.09 0.25 -0.13 -0.04 3.95 4.11 2d0oA1 SER 418 HB3 0.05 0.10 -0.34 -0.04 3.93 3.70 2d0oA1 THR 419 H 0.06 0.66 -0.04 -0.55 8.28 8.41 2d0oA1 THR 419 HA 0.12 0.04 0.88 -0.75 4.39 4.67 2d0oA1 THR 419 HB 0.06 0.05 0.06 -0.04 4.32 4.46 2d0oA1 THR 419 HG23 0.09 -0.01 -0.28 -0.04 1.22 0.98 2d0oA1 ASP 420 H 0.06 0.51 0.19 -0.55 8.40 8.62 2d0oA1 ASP 420 HA -0.03 0.22 0.90 -0.75 4.63 4.96 2d0oA1 ASP 420 HB2 0.04 -0.06 0.15 -0.04 2.71 2.81 2d0oA1 ASP 420 HB3 -0.02 0.07 0.03 -0.04 2.70 2.73 2d0oA1 ALA 421 H -0.12 0.56 0.29 -0.55 8.40 8.58 2d0oA1 ALA 421 HA -0.03 0.27 1.07 -0.75 4.34 4.90 2d0oA1 ALA 421 HB3 -0.03 0.02 -0.06 -0.04 1.41 1.29 2d0oA1 SER 422 H -0.03 0.45 0.37 -0.55 8.46 8.71 2d0oA1 SER 422 HA -0.04 0.27 0.73 -0.75 4.49 4.70 2d0oA1 SER 422 HB2 -0.02 0.09 0.10 -0.04 3.95 4.08 2d0oA1 SER 422 HB3 -0.05 -0.09 0.09 -0.04 3.93 3.84 2d0oA1 ILE 423 H -0.02 0.59 0.43 -0.55 8.25 8.70 2d0oA1 ILE 423 HA -0.00 0.28 1.14 -0.75 4.18 4.85 2d0oA1 ILE 423 HB -0.01 -0.03 -0.18 -0.04 1.89 1.62 2d0oA1 ILE 423 HG12 -0.00 -0.01 -0.21 -0.04 1.49 1.23 2d0oA1 ILE 423 HG13 0.00 0.04 -0.21 -0.04 1.21 1.00 2d0oA1 ILE 423 HG23 -0.01 0.08 0.02 -0.04 0.93 0.98 2d0oA1 ILE 423 HD13 -0.00 0.02 -0.10 -0.04 0.88 0.75 2d0oA1 ILE 424 H -0.00 0.58 0.38 -0.55 8.25 8.66 2d0oA1 ILE 424 HA -0.00 0.36 1.03 -0.75 4.18 4.81 2d0oA1 ILE 424 HB -0.00 -0.07 -0.10 -0.04 1.89 1.67 2d0oA1 ILE 424 HG12 -0.01 0.19 -0.11 -0.04 1.49 1.53 2d0oA1 ILE 424 HG13 -0.00 0.04 -0.17 -0.04 1.21 1.04 2d0oA1 ILE 424 HG23 -0.01 0.03 0.01 -0.04 0.93 0.91 2d0oA1 ILE 424 HD13 -0.00 -0.02 -0.08 -0.04 0.88 0.73 2d0oA1 ASN 425 H -0.00 0.36 0.22 -0.55 8.53 8.56 2d0oA1 ASN 425 HA 0.00 0.23 1.00 -0.75 4.76 5.24 2d0oA1 ASN 425 HB2 0.00 0.06 0.21 -0.04 2.88 3.11 2d0oA1 ASN 425 HB3 0.00 0.10 0.08 -0.04 2.79 2.92 2d0oA1 ASN 425 HD21 0.00 -0.04 0.04 -0.04 7.03 6.98 2d0oA1 ASN 425 HD22 0.00 0.11 0.03 -0.04 7.74 7.83 2d0oA1 PRO 426 HA -0.01 0.11 0.37 -0.51 4.44 4.39 2d0oA1 PRO 426 HB2 -0.00 0.04 -0.02 -0.04 2.28 2.26 2d0oA1 PRO 426 HB3 -0.01 0.12 0.05 -0.04 2.02 2.15 2d0oA1 PRO 426 HG2 0.00 -0.03 0.10 -0.04 2.03 2.06 2d0oA1 PRO 426 HG3 0.00 0.11 0.08 -0.04 2.03 2.19 2d0oA1 PRO 426 HD2 0.00 0.07 0.25 -0.04 3.68 3.96 2d0oA1 PRO 426 HD3 0.00 0.22 0.17 -0.04 3.65 4.01 2d0oA1 LYS 427 H -0.00 0.05 -0.22 -0.55 8.42 7.70 2d0oA1 LYS 427 HA -0.00 0.12 0.40 -0.75 4.32 4.08 2d0oA1 LYS 427 HB2 -0.00 -0.13 0.03 -0.04 1.87 1.73 2d0oA1 LYS 427 HB3 -0.00 0.04 0.05 -0.04 1.79 1.84 2d0oA1 LYS 427 HG2 -0.00 0.05 0.03 -0.04 1.46 1.49 2d0oA1 LYS 427 HG3 -0.00 -0.04 0.06 -0.04 1.46 1.44 2d0oA1 LYS 427 HD2 -0.00 0.01 0.01 -0.04 1.69 1.68 2d0oA1 LYS 427 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 2d0oA1 LYS 427 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 2d0oA1 LYS 427 HE3 0.00 -0.07 0.01 -0.04 2.99 2.90 2d0oA1 GLY 428 H -0.00 0.22 -0.32 -0.55 8.43 7.78 2d0oA1 GLY 428 HA2 -0.00 0.07 0.24 -0.51 4.01 3.80 2d0oA1 GLY 428 HA3 -0.00 0.20 0.77 -0.51 4.01 4.47 2d0oA1 ASP 429 H -0.00 -0.04 -0.08 -0.55 8.40 7.73 2d0oA1 ASP 429 HA 0.00 0.09 0.60 -0.75 4.63 4.57 2d0oA1 ASP 429 HB2 0.00 -0.07 0.08 -0.04 2.71 2.68 2d0oA1 ASP 429 HB3 0.00 0.08 -0.01 -0.04 2.70 2.73 2d0oA1 ILE 430 H 0.00 0.16 0.22 -0.55 8.25 8.08 2d0oA1 ILE 430 HA -0.00 0.44 1.15 -0.75 4.18 5.02 2d0oA1 ILE 430 HB 0.01 -0.07 0.11 -0.04 1.89 1.89 2d0oA1 ILE 430 HG12 0.00 0.04 -0.14 -0.04 1.49 1.35 2d0oA1 ILE 430 HG13 0.00 0.14 -0.41 -0.04 1.21 0.90 2d0oA1 ILE 430 HG23 0.00 -0.03 -0.28 -0.04 0.93 0.58 2d0oA1 ILE 430 HD13 0.01 -0.04 -0.06 -0.04 0.88 0.75 2d0oA1 ILE 431 H -0.01 0.55 0.35 -0.55 8.25 8.59 2d0oA1 ILE 431 HA -0.00 0.14 0.95 -0.75 4.18 4.51 2d0oA1 ILE 431 HB -0.01 0.04 0.14 -0.04 1.89 2.02 2d0oA1 ILE 431 HG12 -0.00 -0.10 -0.25 -0.04 1.49 1.09 2d0oA1 ILE 431 HG13 -0.00 0.10 -0.06 -0.04 1.21 1.21 2d0oA1 ILE 431 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.80 2d0oA1 ILE 431 HD13 0.00 0.02 0.01 -0.04 0.88 0.87 2d0oA1 ALA 432 H -0.01 0.27 0.20 -0.55 8.40 8.31 2d0oA1 ALA 432 HA -0.07 0.27 1.16 -0.75 4.34 4.95 2d0oA1 ALA 432 HB3 -0.05 -0.03 -0.04 -0.04 1.41 1.24 2d0oA1 THR 433 H -0.19 0.77 0.44 -0.55 8.28 8.74 2d0oA1 THR 433 HA -0.11 0.17 0.77 -0.75 4.39 4.47 2d0oA1 THR 433 HB -0.04 0.10 -0.19 -0.04 4.32 4.14 2d0oA1 THR 433 HG23 -0.06 0.02 -0.11 -0.04 1.22 1.03 2d0oA1 HIS 434 H 0.05 0.31 0.11 -0.55 8.41 8.34 2d0oA1 HIS 434 HA 0.02 0.10 0.85 -0.75 4.63 4.85 2d0oA1 HIS 434 HB2 0.02 0.04 -0.01 -0.04 3.26 3.27 2d0oA1 HIS 434 HB3 0.02 -0.05 -0.15 -0.04 3.20 2.98 2d0oA1 HIS 434 HD2 0.02 0.09 -0.16 -0.04 6.97 6.87 2d0oA1 HIS 434 HE1 0.02 -0.12 -0.09 -0.04 7.75 7.51 2d0oA1 LEU 435 H 0.07 0.62 0.16 -0.55 8.37 8.68 2d0oA1 LEU 435 HA 0.05 0.18 0.92 -0.75 4.35 4.74 2d0oA1 LEU 435 HB2 0.03 0.03 0.08 -0.04 1.64 1.75 2d0oA1 LEU 435 HB3 0.02 0.11 -0.00 -0.04 1.64 1.72 2d0oA1 LEU 435 HG 0.02 0.05 -0.10 -0.04 1.64 1.58 2d0oA1 LEU 435 HD13 0.01 -0.05 -0.29 -0.04 0.93 0.56 2d0oA1 LEU 435 HD23 0.01 0.02 -0.12 -0.04 0.89 0.76 2d0oA1 ALA 436 H 0.03 0.13 -0.07 -0.55 8.40 7.94 2d0oA1 ALA 436 HA 0.02 0.09 0.38 -0.75 4.34 4.08 2d0oA1 ALA 436 HB3 0.01 -0.03 -0.49 -0.04 1.41 0.86 2d0oA1 GLY 437 H -0.02 0.13 -0.06 -0.55 8.43 7.94 2d0oA1 GLY 437 HA2 -0.08 -0.11 0.27 -0.51 4.01 3.58 2d0oA1 GLY 437 HA3 -0.09 0.25 0.50 -0.51 4.01 4.17 2d0oA1 ALA 438 H -0.11 -0.01 -0.08 -0.55 8.40 7.66 2d0oA1 ALA 438 HA -0.51 0.22 0.22 -0.75 4.34 3.52 2d0oA1 ALA 438 HB3 0.14 0.06 -0.50 -0.04 1.41 1.07 2d0oA1 GLY 439 H 0.19 0.54 0.24 -0.55 8.43 8.86 2d0oA1 GLY 439 HA2 0.22 0.09 0.27 -0.51 4.01 4.09 2d0oA1 GLY 439 HA3 0.15 0.06 0.42 -0.51 4.01 4.14 2d0oA1 ASP 440 H 0.02 0.58 0.04 -0.55 8.40 8.50 2d0oA1 ASP 440 HA -0.00 0.09 0.43 -0.75 4.63 4.39 2d0oA1 ASP 440 HB2 -0.01 0.03 0.01 -0.04 2.71 2.70 2d0oA1 ASP 440 HB3 -0.02 0.02 -0.03 -0.04 2.70 2.63 2d0oA1 MET 441 H -0.06 0.12 -0.28 -0.55 8.47 7.70 2d0oA1 MET 441 HA -0.05 0.06 0.39 -0.75 4.52 4.17 2d0oA1 MET 441 HB2 -0.08 -0.13 0.04 -0.04 2.15 1.94 2d0oA1 MET 441 HB3 -0.15 0.15 -0.00 -0.04 2.03 1.98 2d0oA1 MET 441 HG2 -0.07 0.03 -0.19 -0.04 2.63 2.36 2d0oA1 MET 441 HG3 -0.05 -0.02 -0.11 -0.04 2.56 2.34 2d0oA1 MET 441 HE3 -0.04 0.01 -0.35 -0.04 2.10 1.67 2d0oA1 VAL 442 H -0.10 0.41 -0.14 -0.55 8.24 7.85 2d0oA1 VAL 442 HA -0.06 0.08 0.35 -0.75 4.13 3.75 2d0oA1 VAL 442 HB 0.04 0.08 0.07 -0.04 2.12 2.27 2d0oA1 VAL 442 HG13 0.05 -0.00 -0.21 -0.04 0.97 0.77 2d0oA1 VAL 442 HG23 -0.13 0.06 -0.08 -0.04 0.95 0.76 2d0oA1 THR 443 H -0.00 0.44 -0.22 -0.55 8.28 7.95 2d0oA1 THR 443 HA 0.01 0.09 0.29 -0.75 4.39 4.03 2d0oA1 THR 443 HB -0.02 0.07 0.13 -0.04 4.32 4.46 2d0oA1 THR 443 HG23 -0.03 -0.03 -0.17 -0.04 1.22 0.95 2d0oA1 MET 444 H -0.03 0.46 -0.22 -0.55 8.47 8.13 2d0oA1 MET 444 HA -0.03 0.01 0.38 -0.75 4.52 4.12 2d0oA1 MET 444 HB2 -0.04 -0.00 0.05 -0.04 2.15 2.12 2d0oA1 MET 444 HB3 -0.03 0.08 0.10 -0.04 2.03 2.13 2d0oA1 MET 444 HG2 -0.03 0.01 -0.46 -0.04 2.63 2.12 2d0oA1 MET 444 HG3 -0.03 -0.01 -0.06 -0.04 2.56 2.42 2d0oA1 MET 444 HE3 -0.03 0.03 -0.11 -0.04 2.10 1.95 2d0oA1 ILE 445 H -0.03 0.59 -0.18 -0.55 8.25 8.08 2d0oA1 ILE 445 HA -0.02 -0.04 0.34 -0.75 4.18 3.71 2d0oA1 ILE 445 HB -0.02 0.14 0.12 -0.04 1.89 2.09 2d0oA1 ILE 445 HG12 -0.03 -0.09 -0.05 -0.04 1.49 1.29 2d0oA1 ILE 445 HG13 -0.04 0.13 0.04 -0.04 1.21 1.30 2d0oA1 ILE 445 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 2d0oA1 ILE 445 HD13 -0.05 -0.02 -0.13 -0.04 0.88 0.64 2d0oA1 ILE 446 H -0.00 0.47 -0.31 -0.55 8.25 7.86 2d0oA1 ILE 446 HA 0.01 0.05 0.33 -0.75 4.18 3.81 2d0oA1 ILE 446 HB 0.01 0.08 0.10 -0.04 1.89 2.05 2d0oA1 ILE 446 HG12 0.02 -0.02 -0.14 -0.04 1.49 1.31 2d0oA1 ILE 446 HG13 0.01 0.07 0.00 -0.04 1.21 1.26 2d0oA1 ILE 446 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 2d0oA1 ILE 446 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.77 2d0oA1 ALA 447 H -0.01 0.52 -0.12 -0.55 8.40 8.24 2d0oA1 ALA 447 HA -0.00 -0.05 0.34 -0.75 4.34 3.88 2d0oA1 ALA 447 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 2d0oA1 ARG 448 H -0.01 0.67 -0.08 -0.55 8.46 8.49 2d0oA1 ARG 448 HA -0.01 0.04 0.30 -0.75 4.34 3.92 2d0oA1 ARG 448 HB2 -0.01 0.11 0.09 -0.04 1.90 2.04 2d0oA1 ARG 448 HB3 -0.01 -0.02 -0.13 -0.04 1.80 1.60 2d0oA1 ARG 448 HG2 -0.02 -0.09 -0.09 -0.04 1.67 1.43 2d0oA1 ARG 448 HG3 -0.01 -0.01 -0.03 -0.04 1.67 1.58 2d0oA1 ARG 448 HD2 -0.02 -0.05 -0.07 -0.04 3.22 3.04 2d0oA1 ARG 448 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 2d0oA1 GLU 449 H -0.00 0.54 -0.12 -0.55 8.60 8.47 2d0oA1 GLU 449 HA 0.01 0.12 0.55 -0.75 4.29 4.21 2d0oA1 GLU 449 HB2 0.01 0.06 0.13 -0.04 2.09 2.24 2d0oA1 GLU 449 HB3 0.01 -0.02 0.14 -0.04 1.99 2.09 2d0oA1 GLU 449 HG2 0.01 0.02 0.02 -0.04 2.34 2.34 2d0oA1 GLU 449 HG3 0.00 0.13 0.12 -0.04 2.34 2.55 2d0oA1 LEU 450 H 0.00 0.38 -0.31 -0.55 8.37 7.90 2d0oA1 LEU 450 HA 0.00 0.13 0.74 -0.75 4.35 4.47 2d0oA1 LEU 450 HB2 0.00 0.07 0.09 -0.04 1.64 1.77 2d0oA1 LEU 450 HB3 0.00 -0.10 0.08 -0.04 1.64 1.59 2d0oA1 LEU 450 HG 0.01 0.06 -0.01 -0.04 1.64 1.67 2d0oA1 LEU 450 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 2d0oA1 LEU 450 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.81 2d0oA1 GLY 451 H -0.01 0.35 -0.35 -0.55 8.43 7.87 2d0oA1 GLY 451 HA2 -0.03 0.05 0.32 -0.51 4.01 3.84 2d0oA1 GLY 451 HA3 -0.05 0.02 0.45 -0.51 4.01 3.92 2d0oA1 LEU 452 H -0.01 0.65 -0.00 -0.55 8.37 8.46 2d0oA1 LEU 452 HA -0.01 0.06 0.60 -0.75 4.35 4.25 2d0oA1 LEU 452 HB2 -0.00 0.14 0.09 -0.04 1.64 1.82 2d0oA1 LEU 452 HB3 -0.00 -0.10 -0.17 -0.04 1.64 1.33 2d0oA1 LEU 452 HG 0.01 -0.13 0.02 -0.04 1.64 1.50 2d0oA1 LEU 452 HD13 -0.00 0.05 -0.09 -0.04 0.93 0.84 2d0oA1 LEU 452 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 2d0oA1 GLU 453 H -0.01 0.10 0.19 -0.55 8.60 8.34 2d0oA1 GLU 453 HA -0.01 0.21 0.76 -0.75 4.29 4.49 2d0oA1 GLU 453 HB2 -0.01 0.06 0.13 -0.04 2.09 2.23 2d0oA1 GLU 453 HB3 0.00 -0.03 -0.02 -0.04 1.99 1.90 2d0oA1 GLU 453 HG2 -0.01 0.01 0.02 -0.04 2.34 2.32 2d0oA1 GLU 453 HG3 -0.01 -0.04 0.07 -0.04 2.34 2.33 2d0oA1 ASP 454 H 0.01 0.08 0.08 -0.55 8.40 8.02 2d0oA1 ASP 454 HA 0.05 0.13 0.62 -0.75 4.63 4.68 2d0oA1 ASP 454 HB2 0.05 0.12 0.15 -0.04 2.71 2.98 2d0oA1 ASP 454 HB3 0.04 0.03 0.24 -0.04 2.70 2.97 2d0oA1 ARG 455 H -0.07 0.34 0.23 -0.55 8.46 8.41 2d0oA1 ARG 455 HA -0.07 0.11 0.33 -0.75 4.34 3.96 2d0oA1 ARG 455 HB2 -0.14 0.13 0.10 -0.04 1.90 1.95 2d0oA1 ARG 455 HB3 -0.37 -0.00 0.04 -0.04 1.80 1.43 2d0oA1 ARG 455 HG2 -0.16 0.02 -0.02 -0.04 1.67 1.47 2d0oA1 ARG 455 HG3 -0.16 -0.05 -0.01 -0.04 1.67 1.41 2d0oA1 ARG 455 HD2 -0.06 -0.04 -0.18 -0.04 3.22 2.89 2d0oA1 ARG 455 HD3 -0.06 0.01 -0.05 -0.04 3.22 3.07 2d0oA1 TYR 456 H 0.01 0.06 -0.26 -0.55 8.29 7.56 2d0oA1 TYR 456 HA 0.02 0.12 0.52 -0.75 4.56 4.48 2d0oA1 TYR 456 HB2 0.01 -0.01 0.04 -0.04 3.06 3.05 2d0oA1 TYR 456 HB3 0.02 0.08 -0.01 -0.04 2.98 3.03 2d0oA1 TYR 456 HD2 0.01 -0.00 0.03 -0.04 7.15 7.14 2d0oA1 TYR 456 HE2 0.00 0.03 0.00 -0.04 6.85 6.84 2d0oA1 LEU 457 H 0.11 0.10 -0.20 -0.55 8.37 7.83 2d0oA1 LEU 457 HA 0.08 0.11 0.52 -0.75 4.35 4.31 2d0oA1 LEU 457 HB2 0.06 -0.02 0.11 -0.04 1.64 1.74 2d0oA1 LEU 457 HB3 0.04 0.11 0.12 -0.04 1.64 1.88 2d0oA1 LEU 457 HG 0.04 -0.00 -0.20 -0.04 1.64 1.44 2d0oA1 LEU 457 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 2d0oA1 LEU 457 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 2d0oA1 ALA 458 H 0.03 0.31 -0.24 -0.55 8.40 7.95 2d0oA1 ALA 458 HA 0.04 0.08 0.27 -0.75 4.34 3.97 2d0oA1 ALA 458 HB3 0.00 0.04 0.03 -0.04 1.41 1.44 2d0oA1 GLU 459 H 0.03 0.38 -0.30 -0.55 8.60 8.16 2d0oA1 GLU 459 HA 0.05 0.00 0.45 -0.75 4.29 4.03 2d0oA1 GLU 459 HB2 0.02 -0.01 0.11 -0.04 2.09 2.16 2d0oA1 GLU 459 HB3 0.08 0.14 0.14 -0.04 1.99 2.31 2d0oA1 GLU 459 HG2 0.10 -0.01 -0.05 -0.04 2.34 2.34 2d0oA1 GLU 459 HG3 0.09 0.03 -0.24 -0.04 2.34 2.17 2d0oA1 GLU 460 H 0.11 0.35 -0.28 -0.55 8.60 8.24 2d0oA1 GLU 460 HA 0.25 0.01 0.45 -0.75 4.29 4.25 2d0oA1 GLU 460 HB2 0.10 0.15 0.13 -0.04 2.09 2.43 2d0oA1 GLU 460 HB3 0.14 -0.03 -0.02 -0.04 1.99 2.04 2d0oA1 GLU 460 HG2 0.13 0.15 0.11 -0.04 2.34 2.68 2d0oA1 GLU 460 HG3 0.08 -0.04 0.01 -0.04 2.34 2.35 2d0oA1 ILE 461 H 0.10 0.53 -0.11 -0.55 8.25 8.21 2d0oA1 ILE 461 HA 0.12 0.07 0.38 -0.75 4.18 4.00 2d0oA1 ILE 461 HB 0.07 0.05 0.09 -0.04 1.89 2.05 2d0oA1 ILE 461 HG12 0.06 -0.01 -0.05 -0.04 1.49 1.45 2d0oA1 ILE 461 HG13 0.07 0.08 -0.01 -0.04 1.21 1.30 2d0oA1 ILE 461 HG23 0.07 -0.01 -0.15 -0.04 0.93 0.80 2d0oA1 ILE 461 HD13 0.04 -0.03 -0.13 -0.04 0.88 0.71 2d0oA1 LYS 462 H 0.09 0.41 -0.34 -0.55 8.42 8.03 2d0oA1 LYS 462 HA 0.08 0.00 0.38 -0.75 4.32 4.03 2d0oA1 LYS 462 HB2 0.05 -0.01 0.06 -0.04 1.87 1.93 2d0oA1 LYS 462 HB3 0.06 0.21 0.14 -0.04 1.79 2.16 2d0oA1 LYS 462 HG2 0.06 -0.01 -0.20 -0.04 1.46 1.26 2d0oA1 LYS 462 HG3 0.06 -0.02 -0.01 -0.04 1.46 1.45 2d0oA1 LYS 462 HD2 0.11 -0.09 -0.03 -0.04 1.69 1.64 2d0oA1 LYS 462 HD3 0.05 -0.04 -0.09 -0.04 1.68 1.56 2d0oA1 LYS 462 HE2 0.05 0.08 0.02 -0.04 2.99 3.10 2d0oA1 LYS 462 HE3 0.05 0.01 -0.05 -0.04 2.99 2.96 2d0oA1 LYS 463 H 0.08 0.32 -0.34 -0.55 8.42 7.92 2d0oA1 LYS 463 HA 0.00 -0.00 0.27 -0.75 4.32 3.84 2d0oA1 LYS 463 HB2 -0.31 0.07 0.08 -0.04 1.87 1.67 2d0oA1 LYS 463 HB3 -0.60 -0.06 0.07 -0.04 1.79 1.16 2d0oA1 LYS 463 HG2 -0.04 -0.09 -0.06 -0.04 1.46 1.23 2d0oA1 LYS 463 HG3 0.01 0.29 0.07 -0.04 1.46 1.79 2d0oA1 LYS 463 HD2 -0.07 -0.02 -0.03 -0.04 1.69 1.53 2d0oA1 LYS 463 HD3 0.02 -0.11 -0.05 -0.04 1.68 1.50 2d0oA1 LYS 463 HE2 0.11 0.07 -0.19 -0.04 2.99 2.93 2d0oA1 LYS 463 HE3 0.17 0.04 -0.05 -0.04 2.99 3.11 2d0oA1 TYR 464 H 0.16 0.39 -0.14 -0.55 8.29 8.15 2d0oA1 TYR 464 HA -0.34 0.18 1.02 -0.75 4.56 4.67 2d0oA1 TYR 464 HB2 -0.02 -0.06 -0.08 -0.04 3.06 2.86 2d0oA1 TYR 464 HB3 -0.10 0.25 -0.07 -0.04 2.98 3.02 2d0oA1 TYR 464 HD2 -0.03 0.18 0.03 -0.04 7.15 7.28 2d0oA1 TYR 464 HE2 0.01 -0.05 0.00 -0.04 6.85 6.77 2d0oA1 PRO 465 HA 0.09 0.09 0.55 -0.51 4.44 4.66 2d0oA1 PRO 465 HB2 0.00 -0.01 0.12 -0.04 2.28 2.35 2d0oA1 PRO 465 HB3 -0.16 0.02 0.13 -0.04 2.02 1.97 2d0oA1 PRO 465 HG2 -0.09 0.04 0.08 -0.04 2.03 2.02 2d0oA1 PRO 465 HG3 -0.31 0.03 0.10 -0.04 2.03 1.82 2d0oA1 PRO 465 HD2 -0.15 0.23 0.30 -0.04 3.68 4.02 2d0oA1 PRO 465 HD3 -1.14 0.12 0.22 -0.04 3.65 2.81 2d0oA1 LEU 466 H 0.09 0.05 0.25 -0.55 8.37 8.22 2d0oA1 LEU 466 HA 0.05 0.36 0.93 -0.75 4.35 4.93 2d0oA1 LEU 466 HB2 0.06 -0.10 0.09 -0.04 1.64 1.66 2d0oA1 LEU 466 HB3 0.04 0.04 0.10 -0.04 1.64 1.77 2d0oA1 LEU 466 HG 0.10 -0.00 -0.02 -0.04 1.64 1.68 2d0oA1 LEU 466 HD13 0.06 -0.03 -0.00 -0.04 0.93 0.92 2d0oA1 LEU 466 HD23 0.06 0.02 -0.16 -0.04 0.89 0.76 2d0oA1 ALA 467 H 0.01 0.63 0.38 -0.55 8.40 8.87 2d0oA1 ALA 467 HA -0.01 0.15 0.55 -0.75 4.34 4.28 2d0oA1 ALA 467 HB3 -0.12 -0.00 -0.16 -0.04 1.41 1.09 2d0oA1 LYS 468 H -0.05 0.61 0.23 -0.55 8.42 8.67 2d0oA1 LYS 468 HA -0.05 0.24 1.06 -0.75 4.32 4.81 2d0oA1 LYS 468 HB2 -0.03 -0.06 0.06 -0.04 1.87 1.80 2d0oA1 LYS 468 HB3 -0.04 -0.03 0.17 -0.04 1.79 1.85 2d0oA1 LYS 468 HG2 -0.04 -0.04 -0.08 -0.04 1.46 1.26 2d0oA1 LYS 468 HG3 -0.08 0.04 -0.47 -0.04 1.46 0.91 2d0oA1 LYS 468 HD2 -0.07 0.17 -0.30 -0.04 1.69 1.44 2d0oA1 LYS 468 HD3 -0.04 -0.13 -0.03 -0.04 1.68 1.43 2d0oA1 LYS 468 HE2 -0.06 0.07 -0.05 -0.04 2.99 2.90 2d0oA1 LYS 468 HE3 -0.05 -0.10 -0.03 -0.04 2.99 2.77 2d0oA1 VAL 469 H -0.09 0.79 0.19 -0.55 8.24 8.59 2d0oA1 VAL 469 HA -0.12 0.04 0.79 -0.75 4.13 4.08 2d0oA1 VAL 469 HB -0.10 -0.02 0.26 -0.04 2.12 2.22 2d0oA1 VAL 469 HG13 -0.07 -0.02 -0.11 -0.04 0.97 0.74 2d0oA1 VAL 469 HG23 -0.09 0.02 -0.03 -0.04 0.95 0.81 2d0oA1 GLU 470 H -0.29 0.43 0.40 -0.55 8.60 8.60 2d0oA1 GLU 470 HA -0.15 0.18 0.65 -0.75 4.29 4.22 2d0oA1 GLU 470 HB2 -0.73 -0.01 -0.04 -0.04 2.09 1.26 2d0oA1 GLU 470 HB3 -0.14 -0.02 0.04 -0.04 1.99 1.83 2d0oA1 GLU 470 HG2 -0.09 0.02 -0.17 -0.04 2.34 2.06 2d0oA1 GLU 470 HG3 -0.13 0.10 -0.06 -0.04 2.34 2.20 2d0oA1 SER 471 H -0.23 0.40 0.23 -0.55 8.46 8.32 2d0oA1 SER 471 HA 0.05 0.17 0.42 -0.75 4.49 4.38 2d0oA1 SER 471 HB2 0.17 0.01 0.22 -0.04 3.95 4.30 2d0oA1 SER 471 HB3 0.20 0.16 -0.21 -0.04 3.93 4.04 2d0oA1 LEU 472 H -0.08 0.19 0.16 -0.55 8.37 8.10 2d0oA1 LEU 472 HA -0.23 0.12 0.50 -0.75 4.35 3.98 2d0oA1 LEU 472 HB2 -0.95 -0.02 0.14 -0.04 1.64 0.76 2d0oA1 LEU 472 HB3 -1.23 0.04 0.04 -0.04 1.64 0.45 2d0oA1 LEU 472 HG -0.30 -0.02 0.07 -0.04 1.64 1.34 2d0oA1 LEU 472 HD13 -0.33 0.01 0.03 -0.04 0.93 0.60 2d0oA1 LEU 472 HD23 -0.46 0.01 0.03 -0.04 0.89 0.43 2d0oA1 PHE 473 H 0.01 -0.07 -0.34 -0.55 8.34 7.39 2d0oA1 PHE 473 HA -0.14 0.35 0.85 -0.75 4.62 4.92 2d0oA1 PHE 473 HB2 -0.10 -0.06 -0.03 -0.04 3.15 2.92 2d0oA1 PHE 473 HB3 -0.99 0.14 0.11 -0.04 3.06 2.27 2d0oA1 PHE 473 HD2 -0.00 0.11 -0.18 -0.04 7.28 7.16 2d0oA1 PHE 473 HE2 0.02 0.02 -0.06 -0.04 7.38 7.32 2d0oA1 PHE 473 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 2d0oA1 HIS 474 H 0.10 0.08 -0.02 -0.55 8.41 8.03 2d0oA1 HIS 474 HA 0.22 0.28 0.69 -0.75 4.63 5.07 2d0oA1 HIS 474 HB2 0.18 0.12 0.05 -0.04 3.26 3.57 2d0oA1 HIS 474 HB3 0.26 0.01 -0.22 -0.04 3.20 3.20 2d0oA1 HIS 474 HD2 0.10 0.05 -0.20 -0.04 6.97 6.88 2d0oA1 HIS 474 HE1 0.12 0.05 -0.16 -0.04 7.75 7.72 2d0oA1 LEU 475 H 0.20 0.58 0.38 -0.55 8.37 8.99 2d0oA1 LEU 475 HA -0.12 0.14 0.99 -0.75 4.35 4.60 2d0oA1 LEU 475 HB2 -0.12 0.00 -0.17 -0.04 1.64 1.32 2d0oA1 LEU 475 HB3 -0.05 0.01 -0.13 -0.04 1.64 1.43 2d0oA1 LEU 475 HG 0.33 0.05 -0.03 -0.04 1.64 1.95 2d0oA1 LEU 475 HD13 -0.48 -0.03 -0.27 -0.04 0.93 0.11 2d0oA1 LEU 475 HD23 -0.02 0.01 -0.18 -0.04 0.89 0.66 2d0oA1 ARG 476 H -0.07 0.64 0.30 -0.55 8.46 8.77 2d0oA1 ARG 476 HA 0.05 0.24 0.98 -0.75 4.34 4.86 2d0oA1 ARG 476 HB2 0.05 -0.04 -0.01 -0.04 1.90 1.86 2d0oA1 ARG 476 HB3 0.00 -0.07 0.19 -0.04 1.80 1.88 2d0oA1 ARG 476 HG2 0.05 0.11 -0.19 -0.04 1.67 1.61 2d0oA1 ARG 476 HG3 0.08 0.08 -0.19 -0.04 1.67 1.60 2d0oA1 ARG 476 HD2 0.03 -0.05 -0.03 -0.04 3.22 3.13 2d0oA1 ARG 476 HD3 0.05 0.04 -0.04 -0.04 3.22 3.23 2d0oA1 HIS 477 H 0.09 0.63 0.23 -0.55 8.41 8.82 2d0oA1 HIS 477 HA 0.04 0.12 0.61 -0.75 4.63 4.65 2d0oA1 HIS 477 HB2 0.04 -0.05 0.14 -0.04 3.26 3.35 2d0oA1 HIS 477 HB3 0.04 -0.07 0.15 -0.04 3.20 3.27 2d0oA1 HIS 477 HD2 0.05 0.05 -0.18 -0.04 6.97 6.84 2d0oA1 HIS 477 HE1 0.07 0.04 -0.10 -0.04 7.75 7.72 2d0oA1 GLU 478 H 0.14 0.52 0.34 -0.55 8.60 9.05 2d0oA1 GLU 478 HA 0.07 0.09 0.35 -0.75 4.29 4.05 2d0oA1 GLU 478 HB2 0.08 0.00 0.11 -0.04 2.09 2.24 2d0oA1 GLU 478 HB3 0.08 -0.00 0.12 -0.04 1.99 2.15 2d0oA1 GLU 478 HG2 0.11 0.09 0.22 -0.04 2.34 2.72 2d0oA1 GLU 478 HG3 0.11 0.04 -0.09 -0.04 2.34 2.37 2d0oA1 ASP 479 H 0.12 0.02 -0.31 -0.55 8.40 7.69 2d0oA1 ASP 479 HA 0.07 0.17 0.57 -0.75 4.63 4.69 2d0oA1 ASP 479 HB2 0.05 0.06 0.14 -0.04 2.71 2.91 2d0oA1 ASP 479 HB3 0.06 -0.01 0.07 -0.04 2.70 2.79 2d0oA1 GLY 480 H 0.10 0.55 -0.53 -0.55 8.43 8.01 2d0oA1 GLY 480 HA2 0.06 0.03 0.21 -0.51 4.01 3.81 2d0oA1 GLY 480 HA3 0.06 0.15 0.56 -0.51 4.01 4.27 2d0oA1 SER 481 H 0.11 -0.04 -0.27 -0.55 8.46 7.71 2d0oA1 SER 481 HA 0.08 0.13 0.55 -0.75 4.49 4.49 2d0oA1 SER 481 HB2 0.08 0.08 0.02 -0.04 3.95 4.09 2d0oA1 SER 481 HB3 0.05 0.05 0.01 -0.04 3.93 4.00 2d0oA1 VAL 482 H 0.09 0.17 0.23 -0.55 8.24 8.18 2d0oA1 VAL 482 HA 0.14 0.27 1.12 -0.75 4.13 4.91 2d0oA1 VAL 482 HB 0.09 -0.03 0.13 -0.04 2.12 2.27 2d0oA1 VAL 482 HG13 0.20 -0.01 -0.20 -0.04 0.97 0.92 2d0oA1 VAL 482 HG23 0.13 0.02 -0.07 -0.04 0.95 0.99 2d0oA1 GLN 483 H 0.13 0.62 0.35 -0.55 8.47 9.03 2d0oA1 GLN 483 HA 0.04 0.15 0.95 -0.75 4.36 4.74 2d0oA1 GLN 483 HB2 0.21 -0.01 -0.11 -0.04 2.15 2.21 2d0oA1 GLN 483 HB3 0.10 -0.04 0.08 -0.04 2.02 2.12 2d0oA1 GLN 483 HG2 -0.74 0.07 -0.24 -0.04 2.40 1.45 2d0oA1 GLN 483 HG3 -0.15 0.01 0.04 -0.04 2.39 2.25 2d0oA1 GLN 483 HE21 0.10 0.01 -0.06 -0.04 6.97 6.98 2d0oA1 GLN 483 HE22 -0.22 0.03 -0.04 -0.04 7.69 7.41 2d0oA1 PHE 484 H 0.03 0.17 0.17 -0.55 8.34 8.16 2d0oA1 PHE 484 HA 0.13 0.25 0.99 -0.75 4.62 5.24 2d0oA1 PHE 484 HB2 -0.02 -0.04 -0.02 -0.04 3.15 3.03 2d0oA1 PHE 484 HB3 -0.06 -0.03 0.07 -0.04 3.06 3.00 2d0oA1 PHE 484 HD2 -0.01 -0.07 -0.24 -0.04 7.28 6.92 2d0oA1 PHE 484 HE2 -0.01 -0.06 -0.15 -0.04 7.38 7.11 2d0oA1 PHE 484 HZ -0.25 -0.02 -0.07 -0.04 7.32 6.93 2d0oA1 PHE 485 H -0.37 1.01 0.37 -0.55 8.34 8.80 2d0oA1 PHE 485 HA 0.01 0.09 0.94 -0.75 4.62 4.91 2d0oA1 PHE 485 HB2 -0.08 0.06 0.09 -0.04 3.15 3.17 2d0oA1 PHE 485 HB3 -0.02 0.01 0.04 -0.04 3.06 3.05 2d0oA1 PHE 485 HD2 -0.02 0.02 -0.15 -0.04 7.28 7.09 2d0oA1 PHE 485 HE2 0.01 -0.02 -0.13 -0.04 7.38 7.19 2d0oA1 PHE 485 HZ 0.03 -0.01 -0.14 -0.04 7.32 7.16 2d0oA1 SER 486 H 0.14 0.14 0.12 -0.55 8.46 8.31 2d0oA1 SER 486 HA 0.06 0.11 0.41 -0.75 4.49 4.31 2d0oA1 SER 486 HB2 0.08 0.01 0.09 -0.04 3.95 4.09 2d0oA1 SER 486 HB3 0.20 -0.00 0.04 -0.04 3.93 4.13 2d0oA1 THR 487 H 0.15 0.02 -0.17 -0.55 8.28 7.73 2d0oA1 THR 487 HA 0.12 0.18 0.83 -0.75 4.39 4.77 2d0oA1 THR 487 HB 0.08 -0.05 0.04 -0.04 4.32 4.36 2d0oA1 THR 487 HG23 0.03 0.04 -0.08 -0.04 1.22 1.18 2d0oA1 PRO 488 HA -0.11 0.19 0.41 -0.51 4.44 4.42 2d0oA1 PRO 488 HB2 -0.15 0.10 -0.02 -0.04 2.28 2.16 2d0oA1 PRO 488 HB3 -0.19 -0.05 0.08 -0.04 2.02 1.81 2d0oA1 PRO 488 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 2d0oA1 PRO 488 HG3 0.04 0.00 0.07 -0.04 2.03 2.10 2d0oA1 PRO 488 HD2 0.09 0.04 0.19 -0.04 3.68 3.96 2d0oA1 PRO 488 HD3 0.26 0.16 0.14 -0.04 3.65 4.17 2d0oA1 LEU 489 H -0.21 0.50 0.31 -0.55 8.37 8.43 2d0oA1 LEU 489 HA -0.21 0.07 0.47 -0.75 4.35 3.94 2d0oA1 LEU 489 HB2 -0.16 -0.03 0.06 -0.04 1.64 1.46 2d0oA1 LEU 489 HB3 -0.19 -0.03 0.01 -0.04 1.64 1.39 2d0oA1 LEU 489 HG -0.27 0.12 0.04 -0.04 1.64 1.49 2d0oA1 LEU 489 HD13 -0.16 -0.01 -0.18 -0.04 0.93 0.54 2d0oA1 LEU 489 HD23 -0.83 -0.01 -0.06 -0.04 0.89 -0.06 2d0oA1 PRO 490 HA -0.09 0.16 0.46 -0.51 4.44 4.46 2d0oA1 PRO 490 HB2 -0.07 -0.13 0.05 -0.04 2.28 2.10 2d0oA1 PRO 490 HB3 -0.07 0.08 0.14 -0.04 2.02 2.13 2d0oA1 PRO 490 HG2 -0.09 -0.05 0.09 -0.04 2.03 1.94 2d0oA1 PRO 490 HG3 -0.09 0.07 0.10 -0.04 2.03 2.07 2d0oA1 PRO 490 HD2 -0.18 0.07 0.19 -0.04 3.68 3.72 2d0oA1 PRO 490 HD3 -0.14 0.19 0.19 -0.04 3.65 3.85 2d0oA1 PRO 491 HA -0.09 0.09 0.41 -0.51 4.44 4.34 2d0oA1 PRO 491 HB2 -0.06 0.04 0.01 -0.04 2.28 2.23 2d0oA1 PRO 491 HB3 -0.13 0.05 0.13 -0.04 2.02 2.02 2d0oA1 PRO 491 HG2 -0.05 0.00 0.07 -0.04 2.03 2.01 2d0oA1 PRO 491 HG3 -0.07 0.06 0.09 -0.04 2.03 2.06 2d0oA1 PRO 491 HD2 -0.07 0.06 0.24 -0.04 3.68 3.87 2d0oA1 PRO 491 HD3 -0.10 0.22 0.20 -0.04 3.65 3.93 2d0oA1 ALA 492 H -0.04 0.07 -0.38 -0.55 8.40 7.50 2d0oA1 ALA 492 HA -0.01 0.08 0.40 -0.75 4.34 4.05 2d0oA1 ALA 492 HB3 -0.03 0.00 0.04 -0.04 1.41 1.38 2d0oA1 VAL 493 H -0.03 0.42 -0.33 -0.55 8.24 7.76 2d0oA1 VAL 493 HA -0.02 0.19 0.68 -0.75 4.13 4.22 2d0oA1 VAL 493 HB -0.06 -0.05 0.01 -0.04 2.12 1.98 2d0oA1 VAL 493 HG13 -0.06 -0.03 -0.15 -0.04 0.97 0.69 2d0oA1 VAL 493 HG23 -0.08 0.07 -0.15 -0.04 0.95 0.75 2d0oA1 PHE 494 H 0.12 0.35 -0.44 -0.55 8.34 7.82 2d0oA1 PHE 494 HA -0.10 -0.04 0.20 -0.75 4.62 3.92 2d0oA1 PHE 494 HB2 -0.09 -0.01 0.11 -0.04 3.15 3.12 2d0oA1 PHE 494 HB3 -0.07 0.06 0.11 -0.04 3.06 3.11 2d0oA1 PHE 494 HD2 -0.09 0.01 -0.08 -0.04 7.28 7.08 2d0oA1 PHE 494 HE2 -0.08 -0.08 -0.08 -0.04 7.38 7.10 2d0oA1 PHE 494 HZ -0.06 -0.02 -0.03 -0.04 7.32 7.17 2d0oA1 ALA 495 H -0.24 0.09 0.11 -0.55 8.40 7.81 2d0oA1 ALA 495 HA -0.29 0.21 0.36 -0.75 4.34 3.88 2d0oA1 ALA 495 HB3 -0.48 0.03 0.01 -0.04 1.41 0.92 2d0oA1 ARG 496 H -0.10 0.51 -0.28 -0.55 8.46 8.04 2d0oA1 ARG 496 HA -0.07 0.12 0.65 -0.75 4.34 4.29 2d0oA1 ARG 496 HB2 -0.05 -0.01 -0.02 -0.04 1.90 1.77 2d0oA1 ARG 496 HB3 -0.04 0.04 0.01 -0.04 1.80 1.77 2d0oA1 ARG 496 HG2 -0.05 0.21 -0.41 -0.04 1.67 1.38 2d0oA1 ARG 496 HG3 -0.03 0.08 -0.03 -0.04 1.67 1.65 2d0oA1 ARG 496 HD2 -0.03 0.00 -0.01 -0.04 3.22 3.15 2d0oA1 ARG 496 HD3 -0.04 -0.02 0.00 -0.04 3.22 3.12 2d0oA1 VAL 497 H -0.04 0.21 0.21 -0.55 8.24 8.07 2d0oA1 VAL 497 HA -0.03 0.17 0.97 -0.75 4.13 4.49 2d0oA1 VAL 497 HB -0.01 0.04 0.14 -0.04 2.12 2.25 2d0oA1 VAL 497 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.81 2d0oA1 VAL 497 HG23 -0.02 0.01 0.12 -0.04 0.95 1.01 2d0oA1 CYS 498 H -0.02 0.70 0.34 -0.55 8.50 8.97 2d0oA1 CYS 498 HA -0.02 0.25 1.00 -0.75 4.58 5.05 2d0oA1 CYS 498 HB2 -0.05 -0.04 -0.11 -0.04 2.97 2.73 2d0oA1 CYS 498 HB3 -0.04 0.02 -0.20 -0.04 2.97 2.70 2d0oA1 VAL 499 H -0.01 0.68 0.28 -0.55 8.24 8.64 2d0oA1 VAL 499 HA 0.04 0.22 0.74 -0.75 4.13 4.37 2d0oA1 VAL 499 HB -0.01 -0.09 0.11 -0.04 2.12 2.08 2d0oA1 VAL 499 HG13 0.06 0.01 -0.27 -0.04 0.97 0.74 2d0oA1 VAL 499 HG23 0.06 0.01 -0.12 -0.04 0.95 0.86 2d0oA1 VAL 500 H 0.02 0.77 0.12 -0.55 8.24 8.60 2d0oA1 VAL 500 HA -0.04 0.12 0.82 -0.75 4.13 4.28 2d0oA1 VAL 500 HB 0.05 0.04 0.09 -0.04 2.12 2.25 2d0oA1 VAL 500 HG13 0.10 -0.00 -0.16 -0.04 0.97 0.86 2d0oA1 VAL 500 HG23 0.07 -0.02 -0.27 -0.04 0.95 0.69 2d0oA1 LYS 501 H -0.18 0.48 0.18 -0.55 8.42 8.34 2d0oA1 LYS 501 HA -0.71 0.14 0.63 -0.75 4.32 3.63 2d0oA1 LYS 501 HB2 -0.26 -0.01 0.05 -0.04 1.87 1.61 2d0oA1 LYS 501 HB3 -0.51 -0.12 0.12 -0.04 1.79 1.25 2d0oA1 LYS 501 HG2 -1.26 0.04 -0.11 -0.04 1.46 0.09 2d0oA1 LYS 501 HG3 -0.37 0.05 -0.17 -0.04 1.46 0.93 2d0oA1 LYS 501 HD2 -0.18 -0.00 -0.10 -0.04 1.69 1.36 2d0oA1 LYS 501 HD3 -0.21 -0.02 -0.10 -0.04 1.68 1.31 2d0oA1 LYS 501 HE2 -0.14 0.00 -0.05 -0.04 2.99 2.76 2d0oA1 LYS 501 HE3 -0.09 -0.01 -0.05 -0.04 2.99 2.79 2d0oA1 ALA 502 H -0.13 0.11 0.14 -0.55 8.40 7.98 2d0oA1 ALA 502 HA 0.01 0.13 0.30 -0.75 4.34 4.02 2d0oA1 ALA 502 HB3 0.03 0.00 0.09 -0.04 1.41 1.50 2d0oA1 ASP 503 H -0.08 -0.05 -0.27 -0.55 8.40 7.46 2d0oA1 ASP 503 HA -0.01 0.28 0.88 -0.75 4.63 5.02 2d0oA1 ASP 503 HB2 -0.03 -0.06 -0.03 -0.04 2.71 2.55 2d0oA1 ASP 503 HB3 -0.02 0.02 0.10 -0.04 2.70 2.75 2d0oA1 GLU 504 H -0.09 0.21 -0.20 -0.55 8.60 7.98 2d0oA1 GLU 504 HA -0.06 0.13 0.48 -0.75 4.29 4.08 2d0oA1 GLU 504 HB2 -0.07 0.09 0.02 -0.04 2.09 2.09 2d0oA1 GLU 504 HB3 -0.06 0.14 -0.20 -0.04 1.99 1.83 2d0oA1 GLU 504 HG2 -0.10 -0.15 -0.22 -0.04 2.34 1.83 2d0oA1 GLU 504 HG3 -0.12 -0.03 -0.31 -0.04 2.34 1.84 2d0oA1 LEU 505 H -0.08 0.17 0.12 -0.55 8.37 8.03 2d0oA1 LEU 505 HA -0.07 0.31 0.96 -0.75 4.35 4.79 2d0oA1 LEU 505 HB2 -0.09 -0.04 0.07 -0.04 1.64 1.54 2d0oA1 LEU 505 HB3 -0.07 0.02 -0.10 -0.04 1.64 1.45 2d0oA1 LEU 505 HG -0.10 -0.04 -0.14 -0.04 1.64 1.31 2d0oA1 LEU 505 HD13 -0.17 0.00 -0.09 -0.04 0.93 0.62 2d0oA1 LEU 505 HD23 -0.05 0.02 -0.14 -0.04 0.89 0.68 2d0oA1 VAL 506 H -0.06 0.67 0.22 -0.55 8.24 8.52 2d0oA1 VAL 506 HA -0.04 0.23 0.95 -0.75 4.13 4.51 2d0oA1 VAL 506 HB -0.04 -0.08 0.14 -0.04 2.12 2.10 2d0oA1 VAL 506 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.82 2d0oA1 VAL 506 HG23 -0.07 -0.00 -0.18 -0.04 0.95 0.65 2d0oA1 PRO 507 HA -0.03 0.14 0.56 -0.51 4.44 4.60 2d0oA1 PRO 507 HB2 -0.02 0.08 -0.03 -0.04 2.28 2.27 2d0oA1 PRO 507 HB3 -0.03 0.03 0.02 -0.04 2.02 2.00 2d0oA1 PRO 507 HG2 -0.02 -0.04 0.06 -0.04 2.03 2.00 2d0oA1 PRO 507 HG3 -0.03 0.07 -0.06 -0.04 2.03 1.98 2d0oA1 PRO 507 HD2 -0.03 0.03 0.20 -0.04 3.68 3.84 2d0oA1 PRO 507 HD3 -0.04 0.19 -0.02 -0.04 3.65 3.74 2d0oA1 LEU 508 H -0.02 0.73 0.40 -0.55 8.37 8.94 2d0oA1 LEU 508 HA -0.00 0.09 0.86 -0.75 4.35 4.55 2d0oA1 LEU 508 HB2 -0.00 0.11 0.08 -0.04 1.64 1.79 2d0oA1 LEU 508 HB3 0.00 0.04 0.05 -0.04 1.64 1.69 2d0oA1 LEU 508 HG 0.02 -0.06 -0.02 -0.04 1.64 1.54 2d0oA1 LEU 508 HD13 0.01 0.00 -0.24 -0.04 0.93 0.66 2d0oA1 LEU 508 HD23 0.02 -0.02 -0.16 -0.04 0.89 0.69 2d0oA1 PRO 509 HA -0.01 0.09 0.50 -0.51 4.44 4.50 2d0oA1 PRO 509 HB2 -0.01 -0.04 0.06 -0.04 2.28 2.24 2d0oA1 PRO 509 HB3 -0.01 0.04 0.15 -0.04 2.02 2.16 2d0oA1 PRO 509 HG2 -0.01 0.02 0.11 -0.04 2.03 2.12 2d0oA1 PRO 509 HG3 -0.00 0.01 0.11 -0.04 2.03 2.11 2d0oA1 PRO 509 HD2 0.00 0.09 0.23 -0.04 3.68 3.96 2d0oA1 PRO 509 HD3 0.00 0.13 0.21 -0.04 3.65 3.95 2d0oA1 GLY 510 H -0.02 0.11 0.20 -0.55 8.43 8.18 2d0oA1 GLY 510 HA2 -0.02 0.16 0.09 -0.51 4.01 3.73 2d0oA1 GLY 510 HA3 -0.02 0.03 0.36 -0.51 4.01 3.87 2d0oA1 ASP 511 H -0.01 -0.02 -0.36 -0.55 8.40 7.45 2d0oA1 ASP 511 HA -0.01 0.13 0.58 -0.75 4.63 4.58 2d0oA1 ASP 511 HB2 -0.01 0.03 0.03 -0.04 2.71 2.72 2d0oA1 ASP 511 HB3 -0.01 -0.03 0.06 -0.04 2.70 2.68 2d0oA1 LEU 512 H -0.01 0.35 -0.10 -0.55 8.37 8.06 2d0oA1 LEU 512 HA 0.01 0.03 0.51 -0.75 4.35 4.14 2d0oA1 LEU 512 HB2 0.00 0.09 0.08 -0.04 1.64 1.77 2d0oA1 LEU 512 HB3 0.01 -0.04 -0.05 -0.04 1.64 1.52 2d0oA1 LEU 512 HG -0.01 -0.07 0.03 -0.04 1.64 1.55 2d0oA1 LEU 512 HD13 0.01 -0.01 0.00 -0.04 0.93 0.88 2d0oA1 LEU 512 HD23 -0.00 0.04 -0.01 -0.04 0.89 0.87 2d0oA1 ALA 513 H 0.02 0.14 0.22 -0.55 8.40 8.22 2d0oA1 ALA 513 HA 0.00 0.21 0.72 -0.75 4.34 4.52 2d0oA1 ALA 513 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 2d0oA1 LEU 514 H 0.01 0.25 0.17 -0.55 8.37 8.26 2d0oA1 LEU 514 HA 0.02 0.09 0.27 -0.75 4.35 3.98 2d0oA1 LEU 514 HB2 0.01 0.08 0.10 -0.04 1.64 1.79 2d0oA1 LEU 514 HB3 0.02 0.00 0.13 -0.04 1.64 1.74 2d0oA1 LEU 514 HG 0.04 -0.05 -0.01 -0.04 1.64 1.58 2d0oA1 LEU 514 HD13 0.02 0.03 -0.21 -0.04 0.93 0.72 2d0oA1 LEU 514 HD23 0.04 0.01 -0.27 -0.04 0.89 0.63 2d0oA1 GLU 515 H 0.02 0.13 -0.14 -0.55 8.60 8.06 2d0oA1 GLU 515 HA 0.03 0.11 0.37 -0.75 4.29 4.05 2d0oA1 GLU 515 HB2 0.02 0.00 0.05 -0.04 2.09 2.12 2d0oA1 GLU 515 HB3 0.02 0.05 0.03 -0.04 1.99 2.06 2d0oA1 GLU 515 HG2 0.02 -0.08 0.03 -0.04 2.34 2.27 2d0oA1 GLU 515 HG3 0.02 0.06 0.02 -0.04 2.34 2.41 2d0oA1 LYS 516 H 0.02 0.16 -0.31 -0.55 8.42 7.74 2d0oA1 LYS 516 HA 0.03 0.11 0.54 -0.75 4.32 4.24 2d0oA1 LYS 516 HB2 0.03 0.01 0.16 -0.04 1.87 2.02 2d0oA1 LYS 516 HB3 0.03 0.05 -0.01 -0.04 1.79 1.82 2d0oA1 LYS 516 HG2 0.03 0.05 0.04 -0.04 1.46 1.54 2d0oA1 LYS 516 HG3 0.03 0.04 0.03 -0.04 1.46 1.52 2d0oA1 LYS 516 HD2 0.02 -0.20 -0.11 -0.04 1.69 1.36 2d0oA1 LYS 516 HD3 0.02 0.07 -0.03 -0.04 1.68 1.70 2d0oA1 LYS 516 HE2 0.02 0.05 -0.05 -0.04 2.99 2.98 2d0oA1 LYS 516 HE3 0.02 0.02 -0.13 -0.04 2.99 2.85 2d0oA1 VAL 517 H 0.03 0.51 -0.07 -0.55 8.24 8.16 2d0oA1 VAL 517 HA 0.03 0.06 0.43 -0.75 4.13 3.89 2d0oA1 VAL 517 HB 0.04 0.07 0.08 -0.04 2.12 2.26 2d0oA1 VAL 517 HG13 0.05 -0.00 -0.14 -0.04 0.97 0.84 2d0oA1 VAL 517 HG23 0.02 0.06 -0.10 -0.04 0.95 0.90 2d0oA1 ARG 518 H 0.05 0.58 -0.08 -0.55 8.46 8.45 2d0oA1 ARG 518 HA 0.07 0.04 0.39 -0.75 4.34 4.08 2d0oA1 ARG 518 HB2 0.07 0.02 0.14 -0.04 1.90 2.08 2d0oA1 ARG 518 HB3 0.05 0.08 0.15 -0.04 1.80 2.04 2d0oA1 ARG 518 HG2 0.05 -0.02 -0.26 -0.04 1.67 1.40 2d0oA1 ARG 518 HG3 0.09 -0.04 0.02 -0.04 1.67 1.70 2d0oA1 ARG 518 HD2 0.06 -0.01 0.00 -0.04 3.22 3.23 2d0oA1 ARG 518 HD3 0.05 0.02 -0.02 -0.04 3.22 3.22 2d0oA1 ALA 519 H 0.03 0.42 -0.28 -0.55 8.40 8.03 2d0oA1 ALA 519 HA 0.02 0.01 0.37 -0.75 4.34 3.98 2d0oA1 ALA 519 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 2d0oA1 ILE 520 H 0.03 0.51 -0.20 -0.55 8.25 8.03 2d0oA1 ILE 520 HA 0.02 -0.00 0.47 -0.75 4.18 3.91 2d0oA1 ILE 520 HB 0.03 0.13 0.16 -0.04 1.89 2.16 2d0oA1 ILE 520 HG12 0.02 -0.06 0.02 -0.04 1.49 1.43 2d0oA1 ILE 520 HG13 0.02 0.02 0.05 -0.04 1.21 1.26 2d0oA1 ILE 520 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.72 2d0oA1 ILE 520 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.73 2d0oA1 ARG 521 H 0.03 0.64 -0.14 -0.55 8.46 8.45 2d0oA1 ARG 521 HA 0.03 -0.03 0.38 -0.75 4.34 3.96 2d0oA1 ARG 521 HB2 0.06 0.06 0.05 -0.04 1.90 2.04 2d0oA1 ARG 521 HB3 0.05 0.10 0.16 -0.04 1.80 2.07 2d0oA1 ARG 521 HG2 0.01 -0.12 -0.19 -0.04 1.67 1.33 2d0oA1 ARG 521 HG3 0.07 -0.08 -0.02 -0.04 1.67 1.60 2d0oA1 ARG 521 HD2 0.23 0.16 -0.02 -0.04 3.22 3.55 2d0oA1 ARG 521 HD3 0.17 0.07 -0.01 -0.04 3.22 3.40 2d0oA1 ARG 522 H 0.01 0.60 -0.09 -0.55 8.46 8.43 2d0oA1 ARG 522 HA -0.04 -0.00 0.36 -0.75 4.34 3.90 2d0oA1 ARG 522 HB2 0.00 0.10 0.11 -0.04 1.90 2.06 2d0oA1 ARG 522 HB3 -0.02 -0.05 0.01 -0.04 1.80 1.70 2d0oA1 ARG 522 HG2 -0.07 -0.07 -0.00 -0.04 1.67 1.49 2d0oA1 ARG 522 HG3 0.01 0.20 0.08 -0.04 1.67 1.92 2d0oA1 ARG 522 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 2d0oA1 ARG 522 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 2d0oA1 SER 523 H 0.01 0.55 -0.14 -0.55 8.46 8.33 2d0oA1 SER 523 HA 0.00 0.03 0.50 -0.75 4.49 4.26 2d0oA1 SER 523 HB2 0.00 -0.06 0.06 -0.04 3.95 3.91 2d0oA1 SER 523 HB3 0.01 0.06 0.11 -0.04 3.93 4.06 2d0oA1 ALA 524 H 0.01 0.67 -0.13 -0.55 8.40 8.40 2d0oA1 ALA 524 HA -0.01 -0.00 0.50 -0.75 4.34 4.07 2d0oA1 ALA 524 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 2d0oA1 LYS 525 H 0.02 0.55 -0.22 -0.55 8.42 8.21 2d0oA1 LYS 525 HA 0.11 -0.06 0.43 -0.75 4.32 4.04 2d0oA1 LYS 525 HB2 0.01 0.21 0.13 -0.04 1.87 2.19 2d0oA1 LYS 525 HB3 0.10 -0.10 -0.03 -0.04 1.79 1.71 2d0oA1 LYS 525 HG2 0.12 -0.12 0.02 -0.04 1.46 1.44 2d0oA1 LYS 525 HG3 0.03 0.19 0.07 -0.04 1.46 1.71 2d0oA1 LYS 525 HD2 -0.10 0.05 -0.07 -0.04 1.69 1.53 2d0oA1 LYS 525 HD3 -0.09 -0.18 -0.03 -0.04 1.68 1.34 2d0oA1 LYS 525 HE2 0.00 -0.11 0.02 -0.04 2.99 2.86 2d0oA1 LYS 525 HE3 -0.01 0.06 0.01 -0.04 2.99 3.01 2d0oA1 GLU 526 H 0.02 0.51 -0.19 -0.55 8.60 8.40 2d0oA1 GLU 526 HA 0.05 -0.05 0.44 -0.75 4.29 3.98 2d0oA1 GLU 526 HB2 0.01 0.08 0.11 -0.04 2.09 2.25 2d0oA1 GLU 526 HB3 0.01 0.10 0.16 -0.04 1.99 2.21 2d0oA1 GLU 526 HG2 0.01 0.01 -0.12 -0.04 2.34 2.20 2d0oA1 GLU 526 HG3 0.03 -0.10 0.03 -0.04 2.34 2.26 2d0oA1 ARG 527 H -0.00 0.65 -0.14 -0.55 8.46 8.41 2d0oA1 ARG 527 HA -0.01 0.04 0.36 -0.75 4.34 3.98 2d0oA1 ARG 527 HB2 -0.02 0.08 0.14 -0.04 1.90 2.05 2d0oA1 ARG 527 HB3 -0.02 -0.10 0.02 -0.04 1.80 1.65 2d0oA1 ARG 527 HG2 -0.01 -0.07 0.06 -0.04 1.67 1.61 2d0oA1 ARG 527 HG3 -0.00 0.10 0.07 -0.04 1.67 1.79 2d0oA1 ARG 527 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 2d0oA1 ARG 527 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.19 2d0oA1 VAL 528 H -0.07 0.35 -0.37 -0.55 8.24 7.61 2d0oA1 VAL 528 HA -0.13 0.14 0.68 -0.75 4.13 4.07 2d0oA1 VAL 528 HB -0.42 0.04 0.08 -0.04 2.12 1.77 2d0oA1 VAL 528 HG13 -0.60 -0.01 -0.35 -0.04 0.97 -0.03 2d0oA1 VAL 528 HG23 -0.16 0.01 -0.17 -0.04 0.95 0.58 2d0oA1 PHE 529 H 0.02 0.63 0.09 -0.55 8.34 8.52 2d0oA1 PHE 529 HA -0.00 0.06 0.20 -0.75 4.62 4.12 2d0oA1 PHE 529 HB2 -0.02 0.21 0.11 -0.04 3.15 3.41 2d0oA1 PHE 529 HB3 -0.01 -0.00 -0.06 -0.04 3.06 2.94 2d0oA1 PHE 529 HD2 -0.01 0.06 -0.03 -0.04 7.28 7.26 2d0oA1 PHE 529 HE2 -0.01 -0.03 -0.09 -0.04 7.38 7.22 2d0oA1 PHE 529 HZ -0.00 -0.06 -0.16 -0.04 7.32 7.05 2d0oA1 VAL 530 H 0.10 0.33 -0.01 -0.55 8.24 8.11 2d0oA1 VAL 530 HA 0.08 0.06 0.51 -0.75 4.13 4.02 2d0oA1 VAL 530 HB 0.04 0.33 0.16 -0.04 2.12 2.61 2d0oA1 VAL 530 HG13 0.05 0.00 -0.12 -0.04 0.97 0.86 2d0oA1 VAL 530 HG23 0.05 -0.01 -0.09 -0.04 0.95 0.86 2d0oA1 THR 531 H 0.03 0.27 -0.33 -0.55 8.28 7.70 2d0oA1 THR 531 HA 0.03 0.05 0.38 -0.75 4.39 4.09 2d0oA1 THR 531 HB -0.01 0.15 0.07 -0.04 4.32 4.49 2d0oA1 THR 531 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.13 2d0oA1 ASN 532 H 0.02 0.53 -0.18 -0.55 8.53 8.35 2d0oA1 ASN 532 HA 0.02 0.04 0.42 -0.75 4.76 4.48 2d0oA1 ASN 532 HB2 0.03 0.13 0.09 -0.04 2.88 3.09 2d0oA1 ASN 532 HB3 0.06 -0.09 -0.09 -0.04 2.79 2.63 2d0oA1 ASN 532 HD21 -0.04 0.44 0.15 -0.04 7.03 7.54 2d0oA1 ASN 532 HD22 -0.05 0.09 -0.02 -0.04 7.74 7.72 2d0oA1 ALA 533 H 0.08 0.50 -0.35 -0.55 8.40 8.07 2d0oA1 ALA 533 HA 0.04 -0.05 0.35 -0.75 4.34 3.93 2d0oA1 ALA 533 HB3 0.05 0.05 0.08 -0.04 1.41 1.54 2d0oA1 LEU 534 H 0.04 0.48 -0.23 -0.55 8.37 8.11 2d0oA1 LEU 534 HA -0.00 0.02 0.40 -0.75 4.35 4.01 2d0oA1 LEU 534 HB2 0.04 0.13 0.12 -0.04 1.64 1.89 2d0oA1 LEU 534 HB3 0.05 -0.04 -0.00 -0.04 1.64 1.60 2d0oA1 LEU 534 HG 0.06 0.12 0.06 -0.04 1.64 1.84 2d0oA1 LEU 534 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.93 2d0oA1 LEU 534 HD23 0.12 -0.00 -0.05 -0.04 0.89 0.92 2d0oA1 ARG 535 H 0.02 0.49 -0.08 -0.55 8.46 8.34 2d0oA1 ARG 535 HA 0.01 0.06 0.44 -0.75 4.34 4.09 2d0oA1 ARG 535 HB2 0.01 0.01 0.15 -0.04 1.90 2.04 2d0oA1 ARG 535 HB3 0.01 -0.03 -0.01 -0.04 1.80 1.72 2d0oA1 ARG 535 HG2 0.01 -0.01 0.05 -0.04 1.67 1.68 2d0oA1 ARG 535 HG3 0.01 0.17 0.07 -0.04 1.67 1.88 2d0oA1 ARG 535 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.12 2d0oA1 ARG 535 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.09 2d0oA1 ALA 536 H 0.01 0.67 -0.28 -0.55 8.40 8.26 2d0oA1 ALA 536 HA -0.01 0.01 0.27 -0.75 4.34 3.86 2d0oA1 ALA 536 HB3 0.00 -0.01 -0.01 -0.04 1.41 1.35 2d0oA1 LEU 537 H -0.02 0.59 -0.10 -0.55 8.37 8.29 2d0oA1 LEU 537 HA -0.04 0.00 0.26 -0.75 4.35 3.81 2d0oA1 LEU 537 HB2 -0.08 0.08 0.06 -0.04 1.64 1.66 2d0oA1 LEU 537 HB3 -0.10 -0.03 -0.07 -0.04 1.64 1.40 2d0oA1 LEU 537 HG -0.03 0.11 0.04 -0.04 1.64 1.71 2d0oA1 LEU 537 HD13 -0.09 -0.01 -0.13 -0.04 0.93 0.66 2d0oA1 LEU 537 HD23 -0.04 -0.02 -0.13 -0.04 0.89 0.66 2d0oA1 ARG 538 H -0.03 0.46 -0.33 -0.55 8.46 8.01 2d0oA1 ARG 538 HA -0.03 -0.06 0.22 -0.75 4.34 3.71 2d0oA1 ARG 538 HB2 -0.01 0.11 0.08 -0.04 1.90 2.04 2d0oA1 ARG 538 HB3 -0.00 0.08 0.05 -0.04 1.80 1.88 2d0oA1 ARG 538 HG2 -0.02 -0.14 -0.00 -0.04 1.67 1.47 2d0oA1 ARG 538 HG3 -0.03 0.04 0.04 -0.04 1.67 1.67 2d0oA1 ARG 538 HD2 0.02 0.03 -0.06 -0.04 3.22 3.16 2d0oA1 ARG 538 HD3 0.02 0.03 0.03 -0.04 3.22 3.26 2d0oA1 GLN 539 H -0.02 0.29 -0.43 -0.55 8.47 7.76 2d0oA1 GLN 539 HA -0.01 0.09 0.51 -0.75 4.36 4.20 2d0oA1 GLN 539 HB2 -0.01 0.12 0.15 -0.04 2.15 2.36 2d0oA1 GLN 539 HB3 -0.01 -0.10 -0.06 -0.04 2.02 1.81 2d0oA1 GLN 539 HG2 -0.00 0.01 0.03 -0.04 2.40 2.39 2d0oA1 GLN 539 HG3 -0.00 0.22 0.05 -0.04 2.39 2.62 2d0oA1 GLN 539 HE21 0.01 -0.06 0.02 -0.04 6.97 6.90 2d0oA1 GLN 539 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 2d0oA1 VAL 540 H -0.02 0.30 -0.23 -0.55 8.24 7.74 2d0oA1 VAL 540 HA -0.02 0.15 0.56 -0.75 4.13 4.08 2d0oA1 VAL 540 HB -0.02 -0.08 -0.08 -0.04 2.12 1.90 2d0oA1 VAL 540 HG13 -0.03 -0.01 -0.31 -0.04 0.97 0.57 2d0oA1 VAL 540 HG23 -0.03 0.04 -0.21 -0.04 0.95 0.71 2d0oA1 SER 541 H -0.03 0.28 -0.35 -0.55 8.46 7.82 2d0oA1 SER 541 HA -0.02 0.09 0.38 -0.75 4.49 4.18 2d0oA1 SER 541 HB2 -0.05 0.14 -0.14 -0.04 3.95 3.87 2d0oA1 SER 541 HB3 -0.03 0.01 -0.08 -0.04 3.93 3.79 2d0oA1 PRO 542 HA -0.00 0.13 0.38 -0.51 4.44 4.43 2d0oA1 PRO 542 HB2 -0.00 0.00 0.01 -0.04 2.28 2.25 2d0oA1 PRO 542 HB3 -0.00 -0.00 0.11 -0.04 2.02 2.08 2d0oA1 PRO 542 HG2 -0.00 0.01 0.08 -0.04 2.03 2.07 2d0oA1 PRO 542 HG3 -0.00 0.05 0.10 -0.04 2.03 2.14 2d0oA1 PRO 542 HD2 -0.01 0.10 0.14 -0.04 3.68 3.86 2d0oA1 PRO 542 HD3 -0.01 0.17 0.18 -0.04 3.65 3.95 2d0oA1 THR 543 H -0.01 0.04 -0.32 -0.55 8.28 7.45 2d0oA1 THR 543 HA -0.00 0.25 0.85 -0.75 4.39 4.73 2d0oA1 THR 543 HB 0.00 0.02 0.08 -0.04 4.32 4.38 2d0oA1 THR 543 HG23 0.00 0.01 -0.08 -0.04 1.22 1.11 2d0oA1 GLY 544 H -0.01 0.19 -0.39 -0.55 8.43 7.68 2d0oA1 GLY 544 HA2 -0.01 0.46 0.35 -0.51 4.01 4.30 2d0oA1 GLY 544 HA3 -0.00 0.10 0.62 -0.51 4.01 4.22 2d0oA1 ASN 545 H -0.01 -0.03 -0.37 -0.55 8.53 7.58 2d0oA1 ASN 545 HA 0.00 0.22 0.88 -0.75 4.76 5.11 2d0oA1 ASN 545 HB2 0.01 -0.04 -0.04 -0.04 2.88 2.76 2d0oA1 ASN 545 HB3 0.03 -0.09 -0.03 -0.04 2.79 2.66 2d0oA1 ASN 545 HD21 0.02 0.05 -0.08 -0.04 7.03 6.98 2d0oA1 ASN 545 HD22 0.02 -0.05 -0.08 -0.04 7.74 7.60 2d0oA1 ILE 546 H -0.07 0.23 0.06 -0.55 8.25 7.92 2d0oA1 ILE 546 HA -0.19 0.13 0.27 -0.75 4.18 3.63 2d0oA1 ILE 546 HB -0.74 -0.01 0.05 -0.04 1.89 1.15 2d0oA1 ILE 546 HG12 -0.20 -0.02 -0.15 -0.04 1.49 1.09 2d0oA1 ILE 546 HG13 -0.13 -0.01 -0.03 -0.04 1.21 1.01 2d0oA1 ILE 546 HG23 -0.89 0.02 -0.13 -0.04 0.93 -0.11 2d0oA1 ILE 546 HD13 -0.13 0.03 -0.00 -0.04 0.88 0.74 2d0oA1 ARG 547 H 0.00 0.04 -0.28 -0.55 8.46 7.67 2d0oA1 ARG 547 HA 0.08 0.10 0.19 -0.75 4.34 3.96 2d0oA1 ARG 547 HB2 0.11 0.04 0.08 -0.04 1.90 2.09 2d0oA1 ARG 547 HB3 0.20 -0.03 0.05 -0.04 1.80 1.98 2d0oA1 ARG 547 HG2 0.04 -0.10 -0.17 -0.04 1.67 1.39 2d0oA1 ARG 547 HG3 0.04 0.06 -0.29 -0.04 1.67 1.43 2d0oA1 ARG 547 HD2 0.04 0.01 -0.07 -0.04 3.22 3.16 2d0oA1 ARG 547 HD3 0.06 0.02 -0.03 -0.04 3.22 3.23 2d0oA1 ASP 548 H -0.04 0.25 -0.90 -0.55 8.40 7.16 2d0oA1 ASP 548 HA -0.01 0.19 0.75 -0.75 4.63 4.81 2d0oA1 ASP 548 HB2 -0.02 0.04 0.04 -0.04 2.71 2.73 2d0oA1 ASP 548 HB3 -0.00 -0.02 0.15 -0.04 2.70 2.79 2d0oA1 ILE 549 H -0.08 0.65 -0.15 -0.55 8.25 8.11 2d0oA1 ILE 549 HA -0.01 0.17 0.92 -0.75 4.18 4.50 2d0oA1 ILE 549 HB -0.10 0.05 0.08 -0.04 1.89 1.87 2d0oA1 ILE 549 HG12 -0.03 0.02 -0.09 -0.04 1.49 1.35 2d0oA1 ILE 549 HG13 -0.07 -0.05 -0.19 -0.04 1.21 0.86 2d0oA1 ILE 549 HG23 -0.01 -0.04 -0.14 -0.04 0.93 0.70 2d0oA1 ILE 549 HD13 -0.07 -0.01 -0.08 -0.04 0.88 0.68 2d0oA1 PRO 550 HA -0.11 0.24 0.68 -0.51 4.44 4.75 2d0oA1 PRO 550 HB2 0.10 0.02 0.02 -0.04 2.28 2.38 2d0oA1 PRO 550 HB3 0.02 -0.00 0.09 -0.04 2.02 2.09 2d0oA1 PRO 550 HG2 0.27 0.26 0.17 -0.04 2.03 2.69 2d0oA1 PRO 550 HG3 0.12 -0.01 0.11 -0.04 2.03 2.21 2d0oA1 PRO 550 HD2 0.06 0.04 0.21 -0.04 3.68 3.95 2d0oA1 PRO 550 HD3 0.03 0.19 0.04 -0.04 3.65 3.88 2d0oA1 PHE 551 H 0.16 0.17 0.07 -0.55 8.34 8.18 2d0oA1 PHE 551 HA -0.02 0.22 1.08 -0.75 4.62 5.15 2d0oA1 PHE 551 HB2 -0.01 0.15 0.27 -0.04 3.15 3.52 2d0oA1 PHE 551 HB3 -0.01 -0.05 0.00 -0.04 3.06 2.96 2d0oA1 PHE 551 HD2 -0.01 0.01 -0.06 -0.04 7.28 7.18 2d0oA1 PHE 551 HE2 -0.00 0.03 -0.02 -0.04 7.38 7.35 2d0oA1 PHE 551 HZ -0.00 -0.04 -0.02 -0.04 7.32 7.22 2d0oA1 VAL 552 H 0.06 0.91 0.35 -0.55 8.24 9.01 2d0oA1 VAL 552 HA 0.04 0.27 0.97 -0.75 4.13 4.65 2d0oA1 VAL 552 HB -0.01 -0.01 0.07 -0.04 2.12 2.12 2d0oA1 VAL 552 HG13 -0.01 -0.04 -0.24 -0.04 0.97 0.64 2d0oA1 VAL 552 HG23 -0.04 -0.00 -0.29 -0.04 0.95 0.58 2d0oA1 VAL 553 H 0.03 0.58 0.33 -0.55 8.24 8.63 2d0oA1 VAL 553 HA 0.02 0.35 1.02 -0.75 4.13 4.77 2d0oA1 VAL 553 HB 0.01 -0.09 0.07 -0.04 2.12 2.07 2d0oA1 VAL 553 HG13 0.01 0.00 -0.19 -0.04 0.97 0.75 2d0oA1 VAL 553 HG23 0.04 0.04 -0.23 -0.04 0.95 0.77 2d0oA1 LEU 554 H -0.00 0.70 0.25 -0.55 8.37 8.77 2d0oA1 LEU 554 HA -0.02 0.17 1.00 -0.75 4.35 4.74 2d0oA1 LEU 554 HB2 -0.03 -0.04 0.13 -0.04 1.64 1.65 2d0oA1 LEU 554 HB3 -0.06 -0.01 0.08 -0.04 1.64 1.60 2d0oA1 LEU 554 HG -0.02 0.06 -0.15 -0.04 1.64 1.49 2d0oA1 LEU 554 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 2d0oA1 LEU 554 HD23 -0.03 -0.00 -0.14 -0.04 0.89 0.68 2d0oA1 VAL 555 H -0.02 0.66 0.41 -0.55 8.24 8.75 2d0oA1 VAL 555 HA -0.02 0.22 1.02 -0.75 4.13 4.60 2d0oA1 VAL 555 HB -0.00 -0.05 0.21 -0.04 2.12 2.25 2d0oA1 VAL 555 HG13 -0.00 0.02 -0.21 -0.04 0.97 0.74 2d0oA1 VAL 555 HG23 0.00 -0.02 -0.15 -0.04 0.95 0.74 2d0oA1 GLY 556 H -0.00 0.43 0.21 -0.55 8.43 8.52 2d0oA1 GLY 556 HA2 0.01 -0.08 0.38 -0.51 4.01 3.80 2d0oA1 GLY 556 HA3 -0.01 0.11 0.74 -0.51 4.01 4.34 2d0oA1 GLY 557 H 0.01 0.04 0.19 -0.55 8.43 8.12 2d0oA1 GLY 557 HA2 -0.00 0.14 0.35 -0.51 4.01 3.99 2d0oA1 GLY 557 HA3 0.01 -0.00 0.35 -0.51 4.01 3.86 2d0oA1 SER 558 H -0.03 0.45 0.06 -0.55 8.46 8.39 2d0oA1 SER 558 HA -0.07 0.09 0.54 -0.75 4.49 4.30 2d0oA1 SER 558 HB2 -0.19 0.09 -0.03 -0.04 3.95 3.78 2d0oA1 SER 558 HB3 -0.51 -0.00 0.02 -0.04 3.93 3.40 2d0oA1 SER 559 H -0.10 0.26 -0.55 -0.55 8.46 7.54 2d0oA1 SER 559 HA -0.16 0.07 0.58 -0.75 4.49 4.23 2d0oA1 SER 559 HB2 -0.06 0.14 -0.25 -0.04 3.95 3.74 2d0oA1 SER 559 HB3 -0.06 0.04 -0.04 -0.04 3.93 3.83 2d0oA1 LEU 560 H -0.05 0.26 -0.41 -0.55 8.37 7.62 2d0oA1 LEU 560 HA -0.02 0.10 0.60 -0.75 4.35 4.28 2d0oA1 LEU 560 HB2 -0.02 0.28 0.16 -0.04 1.64 2.02 2d0oA1 LEU 560 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.61 2d0oA1 LEU 560 HG -0.01 -0.07 0.01 -0.04 1.64 1.53 2d0oA1 LEU 560 HD13 0.01 -0.03 0.03 -0.04 0.93 0.89 2d0oA1 LEU 560 HD23 0.00 0.02 0.04 -0.04 0.89 0.91 2d0oA1 ASP 561 H -0.07 0.19 -0.55 -0.55 8.40 7.42 2d0oA1 ASP 561 HA 0.02 0.07 0.27 -0.75 4.63 4.23 2d0oA1 ASP 561 HB2 -0.08 0.06 0.18 -0.04 2.71 2.83 2d0oA1 ASP 561 HB3 -0.13 -0.08 0.16 -0.04 2.70 2.61 2d0oA1 PHE 562 H 0.37 0.22 0.20 -0.55 8.34 8.59 2d0oA1 PHE 562 HA -0.03 0.17 0.38 -0.75 4.62 4.39 2d0oA1 PHE 562 HB2 -0.01 -0.00 0.16 -0.04 3.15 3.26 2d0oA1 PHE 562 HB3 -0.03 0.07 0.18 -0.04 3.06 3.24 2d0oA1 PHE 562 HD2 -0.04 0.01 0.01 -0.04 7.28 7.22 2d0oA1 PHE 562 HE2 0.00 0.06 -0.23 -0.04 7.38 7.18 2d0oA1 PHE 562 HZ 0.03 0.02 -0.23 -0.04 7.32 7.11 2d0oA1 GLU 563 H -0.38 -0.08 -0.38 -0.55 8.60 7.22 2d0oA1 GLU 563 HA -0.23 0.26 0.98 -0.75 4.29 4.55 2d0oA1 GLU 563 HB2 -0.50 0.00 0.01 -0.04 2.09 1.56 2d0oA1 GLU 563 HB3 -0.27 -0.02 -0.03 -0.04 1.99 1.64 2d0oA1 GLU 563 HG2 -0.43 0.05 -0.09 -0.04 2.34 1.83 2d0oA1 GLU 563 HG3 -2.07 -0.05 -0.30 -0.04 2.34 -0.11 2d0oA1 VAL 564 H -0.17 0.06 -0.05 -0.55 8.24 7.52 2d0oA1 VAL 564 HA -0.08 0.01 0.15 -0.75 4.13 3.45 2d0oA1 VAL 564 HB -0.21 0.19 0.14 -0.04 2.12 2.20 2d0oA1 VAL 564 HG13 -0.37 -0.02 -0.20 -0.04 0.97 0.34 2d0oA1 VAL 564 HG23 -0.15 -0.03 0.05 -0.04 0.95 0.78 2d0oA1 PRO 565 HA -0.06 0.02 0.44 -0.51 4.44 4.33 2d0oA1 PRO 565 HB2 -0.03 0.05 -0.05 -0.04 2.28 2.21 2d0oA1 PRO 565 HB3 -0.05 -0.01 0.07 -0.04 2.02 2.00 2d0oA1 PRO 565 HG2 -0.04 0.06 -0.05 -0.04 2.03 1.96 2d0oA1 PRO 565 HG3 -0.05 0.24 0.05 -0.04 2.03 2.23 2d0oA1 PRO 565 HD2 -0.10 0.11 -0.14 -0.04 3.68 3.51 2d0oA1 PRO 565 HD3 -0.12 0.08 0.08 -0.04 3.65 3.65 2d0oA1 GLN 566 H -0.05 0.23 -0.31 -0.55 8.47 7.79 2d0oA1 GLN 566 HA -0.01 0.06 0.46 -0.75 4.36 4.12 2d0oA1 GLN 566 HB2 -0.02 0.03 0.09 -0.04 2.15 2.21 2d0oA1 GLN 566 HB3 -0.04 0.14 0.13 -0.04 2.02 2.20 2d0oA1 GLN 566 HG2 -0.00 -0.03 -0.01 -0.04 2.40 2.31 2d0oA1 GLN 566 HG3 -0.00 0.01 0.00 -0.04 2.39 2.36 2d0oA1 GLN 566 HE21 -0.01 -0.02 -0.12 -0.04 6.97 6.78 2d0oA1 GLN 566 HE22 0.00 -0.02 -0.13 -0.04 7.69 7.50 2d0oA1 LEU 567 H -0.04 0.50 -0.12 -0.55 8.37 8.16 2d0oA1 LEU 567 HA -0.00 0.04 0.34 -0.75 4.35 3.97 2d0oA1 LEU 567 HB2 -0.01 0.06 0.07 -0.04 1.64 1.72 2d0oA1 LEU 567 HB3 0.01 -0.06 -0.04 -0.04 1.64 1.51 2d0oA1 LEU 567 HG -0.05 0.13 -0.01 -0.04 1.64 1.67 2d0oA1 LEU 567 HD13 -0.02 -0.04 -0.13 -0.04 0.93 0.70 2d0oA1 LEU 567 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2d0oA1 VAL 568 H -0.01 0.60 -0.15 -0.55 8.24 8.13 2d0oA1 VAL 568 HA 0.03 0.01 0.41 -0.75 4.13 3.83 2d0oA1 VAL 568 HB -0.02 0.06 0.07 -0.04 2.12 2.19 2d0oA1 VAL 568 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.74 2d0oA1 VAL 568 HG23 0.00 0.01 -0.12 -0.04 0.95 0.81 2d0oA1 THR 569 H -0.00 0.80 -0.04 -0.55 8.28 8.48 2d0oA1 THR 569 HA 0.01 0.01 0.29 -0.75 4.39 3.95 2d0oA1 THR 569 HB 0.00 0.04 0.16 -0.04 4.32 4.48 2d0oA1 THR 569 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.05 2d0oA1 ASP 570 H 0.02 0.58 -0.27 -0.55 8.40 8.18 2d0oA1 ASP 570 HA 0.03 0.06 0.53 -0.75 4.63 4.50 2d0oA1 ASP 570 HB2 0.02 0.12 0.12 -0.04 2.71 2.93 2d0oA1 ASP 570 HB3 0.02 -0.06 0.01 -0.04 2.70 2.63 2d0oA1 ALA 571 H 0.05 0.40 -0.21 -0.55 8.40 8.10 2d0oA1 ALA 571 HA 0.10 0.01 0.51 -0.75 4.34 4.21 2d0oA1 ALA 571 HB3 0.08 0.02 0.13 -0.04 1.41 1.60 2d0oA1 LEU 572 H 0.08 0.34 -0.54 -0.55 8.37 7.71 2d0oA1 LEU 572 HA 0.22 0.09 0.71 -0.75 4.35 4.61 2d0oA1 LEU 572 HB2 0.04 0.12 -0.01 -0.04 1.64 1.74 2d0oA1 LEU 572 HB3 0.06 -0.04 0.04 -0.04 1.64 1.66 2d0oA1 LEU 572 HG 0.05 0.13 -0.13 -0.04 1.64 1.65 2d0oA1 LEU 572 HD13 -0.03 -0.02 -0.17 -0.04 0.93 0.67 2d0oA1 LEU 572 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.66 2d0oA1 ALA 573 H 0.11 0.32 -0.36 -0.55 8.40 7.92 2d0oA1 ALA 573 HA 0.03 0.11 0.24 -0.75 4.34 3.96 2d0oA1 ALA 573 HB3 0.05 -0.01 0.14 -0.04 1.41 1.55 2d0oA1 HIS 574 H 0.11 0.06 -0.36 -0.55 8.41 7.67 2d0oA1 HIS 574 HA -0.08 0.10 0.50 -0.75 4.63 4.40 2d0oA1 HIS 574 HB2 -0.19 -0.04 0.05 -0.04 3.26 3.05 2d0oA1 HIS 574 HB3 -0.12 -0.03 0.03 -0.04 3.20 3.04 2d0oA1 HIS 574 HD2 -0.45 -0.05 -0.12 -0.04 6.97 6.31 2d0oA1 HIS 574 HE1 -0.03 0.22 0.10 -0.04 7.75 8.01 2d0oA1 TYR 575 H -0.33 0.36 -0.28 -0.55 8.29 7.49 2d0oA1 TYR 575 HA -0.13 0.02 0.70 -0.75 4.56 4.39 2d0oA1 TYR 575 HB2 -0.18 0.18 0.01 -0.04 3.06 3.04 2d0oA1 TYR 575 HB3 -0.13 0.04 -0.13 -0.04 2.98 2.72 2d0oA1 TYR 575 HD2 -0.22 0.04 -0.01 -0.04 7.15 6.92 2d0oA1 TYR 575 HE2 -0.09 -0.01 -0.02 -0.04 6.85 6.69 2d0oA1 ARG 576 H 0.06 0.10 0.06 -0.55 8.46 8.12 2d0oA1 ARG 576 HA -0.02 0.17 0.76 -0.75 4.34 4.50 2d0oA1 ARG 576 HB2 -0.01 -0.03 0.10 -0.04 1.90 1.93 2d0oA1 ARG 576 HB3 -0.01 -0.01 0.22 -0.04 1.80 1.97 2d0oA1 ARG 576 HG2 -0.02 -0.06 0.04 -0.04 1.67 1.58 2d0oA1 ARG 576 HG3 -0.05 -0.01 0.07 -0.04 1.67 1.65 2d0oA1 ARG 576 HD2 -0.07 -0.06 -0.08 -0.04 3.22 2.98 2d0oA1 ARG 576 HD3 -0.08 0.12 -0.33 -0.04 3.22 2.89 2d0oA1 LEU 577 H -0.03 0.50 -0.22 -0.55 8.37 8.07 2d0oA1 LEU 577 HA -0.18 0.31 0.85 -0.75 4.35 4.58 2d0oA1 LEU 577 HB2 -0.08 -0.09 -0.35 -0.04 1.64 1.08 2d0oA1 LEU 577 HB3 -0.11 0.09 -0.20 -0.04 1.64 1.38 2d0oA1 LEU 577 HG 0.02 -0.02 -0.29 -0.04 1.64 1.31 2d0oA1 LEU 577 HD13 -0.23 -0.04 -0.17 -0.04 0.93 0.45 2d0oA1 LEU 577 HD23 -0.06 0.13 -0.50 -0.04 0.89 0.42 2d0oA1 VAL 578 H -0.42 0.61 0.31 -0.55 8.24 8.19 2d0oA1 VAL 578 HA -0.12 0.09 0.82 -0.75 4.13 4.17 2d0oA1 VAL 578 HB -0.36 -0.05 0.22 -0.04 2.12 1.89 2d0oA1 VAL 578 HG13 0.04 0.00 -0.08 -0.04 0.97 0.89 2d0oA1 VAL 578 HG23 -0.45 0.03 0.05 -0.04 0.95 0.53 2d0oA1 ALA 579 H -0.03 0.28 0.16 -0.55 8.40 8.26 2d0oA1 ALA 579 HA 0.00 0.35 0.90 -0.75 4.34 4.84 2d0oA1 ALA 579 HB3 -0.02 -0.01 -0.09 -0.04 1.41 1.25 2d0oA1 GLY 580 H 0.01 0.38 0.22 -0.55 8.43 8.49 2d0oA1 GLY 580 HA2 -0.00 -0.00 0.40 -0.51 4.01 3.89 2d0oA1 GLY 580 HA3 0.01 0.14 0.38 -0.51 4.01 4.03 2d0oA1 ARG 581 H -0.00 0.12 0.15 -0.55 8.46 8.18 2d0oA1 ARG 581 HA -0.02 0.02 0.63 -0.75 4.34 4.22 2d0oA1 ARG 581 HB2 -0.01 -0.06 0.19 -0.04 1.90 1.98 2d0oA1 ARG 581 HB3 -0.00 0.04 0.06 -0.04 1.80 1.86 2d0oA1 ARG 581 HG2 -0.01 0.01 0.10 -0.04 1.67 1.73 2d0oA1 ARG 581 HG3 -0.03 0.01 0.14 -0.04 1.67 1.75 2d0oA1 ARG 581 HD2 -0.00 -0.06 0.05 -0.04 3.22 3.17 2d0oA1 ARG 581 HD3 -0.01 0.09 0.08 -0.04 3.22 3.34 2d0oA1 GLY 582 H -0.01 0.66 0.33 -0.55 8.43 8.87 2d0oA1 GLY 582 HA2 0.01 0.11 0.47 -0.51 4.01 4.09 2d0oA1 GLY 582 HA3 0.00 -0.05 0.21 -0.51 4.01 3.66 2d0oA1 ASN 583 H 0.01 0.20 -0.04 -0.55 8.53 8.15 2d0oA1 ASN 583 HA 0.00 0.02 0.53 -0.75 4.76 4.57 2d0oA1 ASN 583 HB2 0.01 0.13 -0.12 -0.04 2.88 2.86 2d0oA1 ASN 583 HB3 0.00 0.04 0.19 -0.04 2.79 2.98 2d0oA1 ASN 583 HD21 0.00 0.16 -0.19 -0.04 7.03 6.96 2d0oA1 ASN 583 HD22 0.01 0.04 -0.02 -0.04 7.74 7.73 2d0oA1 ILE 584 H 0.00 0.68 -0.12 -0.55 8.25 8.26 2d0oA1 ILE 584 HA 0.00 0.11 0.15 -0.75 4.18 3.69 2d0oA1 ILE 584 HB 0.00 0.19 -0.04 -0.04 1.89 2.01 2d0oA1 ILE 584 HG12 0.01 -0.18 -0.36 -0.04 1.49 0.92 2d0oA1 ILE 584 HG13 0.00 0.23 -0.31 -0.04 1.21 1.10 2d0oA1 ILE 584 HG23 0.01 -0.01 -0.28 -0.04 0.93 0.60 2d0oA1 ILE 584 HD13 0.00 -0.01 -0.18 -0.04 0.88 0.65 2d0oA1 ARG 585 H -0.00 0.20 0.04 -0.55 8.46 8.14 2d0oA1 ARG 585 HA -0.00 0.11 0.37 -0.75 4.34 4.06 2d0oA1 ARG 585 HB2 -0.00 0.03 -0.25 -0.04 1.90 1.64 2d0oA1 ARG 585 HB3 -0.01 0.07 0.16 -0.04 1.80 1.98 2d0oA1 ARG 585 HG2 -0.00 0.05 0.05 -0.04 1.67 1.73 2d0oA1 ARG 585 HG3 0.00 -0.04 -0.01 -0.04 1.67 1.57 2d0oA1 ARG 585 HD2 0.01 -0.04 -0.07 -0.04 3.22 3.08 2d0oA1 ARG 585 HD3 0.01 -0.08 -0.15 -0.04 3.22 2.96 2d0oA1 GLY 586 H -0.00 0.43 -0.70 -0.55 8.43 7.61 2d0oA1 GLY 586 HA2 -0.00 0.04 0.32 -0.51 4.01 3.86 2d0oA1 GLY 586 HA3 -0.00 0.08 0.50 -0.51 4.01 4.09 2d0oA1 SER 587 H -0.00 0.27 -0.20 -0.55 8.46 7.98 2d0oA1 SER 587 HA -0.00 0.14 0.72 -0.75 4.49 4.60 2d0oA1 SER 587 HB2 -0.01 -0.05 0.03 -0.04 3.95 3.88 2d0oA1 SER 587 HB3 -0.01 0.11 -0.27 -0.04 3.93 3.71 2d0oA1 GLU 588 H -0.00 0.39 0.07 -0.55 8.60 8.51 2d0oA1 GLU 588 HA 0.00 0.17 0.50 -0.75 4.29 4.22 2d0oA1 GLU 588 HB2 0.00 0.05 -0.03 -0.04 2.09 2.08 2d0oA1 GLU 588 HB3 0.01 -0.14 -0.06 -0.04 1.99 1.76 2d0oA1 GLU 588 HG2 -0.00 0.13 -0.13 -0.04 2.34 2.29 2d0oA1 GLU 588 HG3 0.00 -0.07 -0.17 -0.04 2.34 2.05 2d0oA1 GLY 589 H 0.00 0.03 -0.24 -0.55 8.43 7.68 2d0oA1 GLY 589 HA2 0.00 0.22 0.36 -0.51 4.01 4.07 2d0oA1 GLY 589 HA3 0.00 0.08 0.43 -0.51 4.01 4.01 2d0oA1 PRO 590 HA -0.00 0.04 0.46 -0.51 4.44 4.43 2d0oA1 PRO 590 HB2 -0.02 -0.08 -0.00 -0.04 2.28 2.14 2d0oA1 PRO 590 HB3 -0.02 0.18 0.15 -0.04 2.02 2.28 2d0oA1 PRO 590 HG2 -0.01 -0.06 -0.09 -0.04 2.03 1.83 2d0oA1 PRO 590 HG3 -0.02 0.17 -0.33 -0.04 2.03 1.82 2d0oA1 PRO 590 HD2 0.00 0.11 0.22 -0.04 3.68 3.97 2d0oA1 PRO 590 HD3 -0.00 0.23 0.17 -0.04 3.65 4.00 2d0oA1 ARG 591 H 0.00 0.44 -0.47 -0.55 8.46 7.88 2d0oA1 ARG 591 HA 0.01 -0.13 0.46 -0.75 4.34 3.92 2d0oA1 ARG 591 HB2 0.01 0.38 0.04 -0.04 1.90 2.29 2d0oA1 ARG 591 HB3 0.01 -0.08 -0.01 -0.04 1.80 1.68 2d0oA1 ARG 591 HG2 0.01 0.04 -0.06 -0.04 1.67 1.62 2d0oA1 ARG 591 HG3 0.01 0.08 -0.03 -0.04 1.67 1.69 2d0oA1 ARG 591 HD2 0.01 -0.09 0.00 -0.04 3.22 3.11 2d0oA1 ARG 591 HD3 0.01 -0.10 -0.14 -0.04 3.22 2.94 2d0oA1 ASN 592 H 0.01 0.03 0.12 -0.55 8.53 8.15 2d0oA1 ASN 592 HA 0.01 -0.10 0.25 -0.75 4.76 4.17 2d0oA1 ASN 592 HB2 0.01 0.02 -0.50 -0.04 2.88 2.37 2d0oA1 ASN 592 HB3 0.01 0.22 -0.12 -0.04 2.79 2.85 2d0oA1 ASN 592 HD21 0.02 0.33 -0.14 -0.04 7.03 7.19 2d0oA1 ASN 592 HD22 0.02 -0.07 -0.01 -0.04 7.74 7.63 2d0oA1 ALA 593 H 0.01 0.08 -0.33 -0.55 8.40 7.62 2d0oA1 ALA 593 HA 0.01 0.19 0.28 -0.75 4.34 4.07 2d0oA1 ALA 593 HB3 0.01 0.05 -0.00 -0.04 1.41 1.43 2d0oA1 VAL 594 H 0.02 0.01 -0.13 -0.55 8.24 7.59 2d0oA1 VAL 594 HA 0.02 0.14 0.09 -0.75 4.13 3.63 2d0oA1 VAL 594 HB 0.02 -0.07 -0.02 -0.04 2.12 2.01 2d0oA1 VAL 594 HG13 0.03 0.02 -0.22 -0.04 0.97 0.76 2d0oA1 VAL 594 HG23 0.03 0.02 -0.05 -0.04 0.95 0.90 2d0oA1 ALA 595 H 0.02 -0.02 -0.33 -0.55 8.40 7.52 2d0oA1 ALA 595 HA 0.01 0.04 0.05 -0.75 4.34 3.69 2d0oA1 ALA 595 HB3 0.01 0.02 -0.17 -0.04 1.41 1.24 2d0oA1 THR 596 H 0.02 0.44 -0.39 -0.55 8.28 7.80 2d0oA1 THR 596 HA 0.02 0.05 0.36 -0.75 4.39 4.07 2d0oA1 THR 596 HB 0.02 0.08 0.13 -0.04 4.32 4.51 2d0oA1 THR 596 HG23 0.02 0.00 -0.15 -0.04 1.22 1.05 2d0oA1 GLY 597 H 0.03 0.55 -0.13 -0.55 8.43 8.32 2d0oA1 GLY 597 HA2 0.04 0.02 0.25 -0.51 4.01 3.81 2d0oA1 GLY 597 HA3 0.04 0.32 0.38 -0.51 4.01 4.24 2d0oA1 LEU 598 H 0.04 0.52 -0.45 -0.55 8.37 7.93 2d0oA1 LEU 598 HA 0.07 -0.04 0.37 -0.75 4.35 3.99 2d0oA1 LEU 598 HB2 0.02 0.21 0.01 -0.04 1.64 1.84 2d0oA1 LEU 598 HB3 0.02 -0.01 -0.13 -0.04 1.64 1.48 2d0oA1 LEU 598 HG 0.03 0.21 -0.17 -0.04 1.64 1.67 2d0oA1 LEU 598 HD13 0.01 -0.02 -0.34 -0.04 0.93 0.53 2d0oA1 LEU 598 HD23 0.04 -0.04 -0.19 -0.04 0.89 0.65 2d0oA1 ILE 599 H 0.06 0.41 -0.21 -0.55 8.25 7.96 2d0oA1 ILE 599 HA 0.14 0.06 0.42 -0.75 4.18 4.05 2d0oA1 ILE 599 HB 0.06 0.12 0.04 -0.04 1.89 2.07 2d0oA1 ILE 599 HG12 -0.06 -0.01 -0.27 -0.04 1.49 1.10 2d0oA1 ILE 599 HG13 0.00 0.06 -0.01 -0.04 1.21 1.21 2d0oA1 ILE 599 HG23 0.11 -0.00 -0.20 -0.04 0.93 0.79 2d0oA1 ILE 599 HD13 -0.00 0.02 -0.20 -0.04 0.88 0.65 2d0oA1 LEU 600 H 0.10 0.46 -0.14 -0.55 8.37 8.24 2d0oA1 LEU 600 HA 0.13 0.08 0.37 -0.75 4.35 4.17 2d0oA1 LEU 600 HB2 0.07 0.02 0.01 -0.04 1.64 1.70 2d0oA1 LEU 600 HB3 0.06 0.02 -0.06 -0.04 1.64 1.62 2d0oA1 LEU 600 HG 0.05 0.10 -0.11 -0.04 1.64 1.64 2d0oA1 LEU 600 HD13 0.02 -0.03 -0.23 -0.04 0.93 0.66 2d0oA1 LEU 600 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 2d0oA1 SER 601 H 0.13 0.47 -0.32 -0.55 8.46 8.19 2d0oA1 SER 601 HA 0.08 0.07 0.35 -0.75 4.49 4.24 2d0oA1 SER 601 HB2 0.08 0.05 0.03 -0.04 3.95 4.06 2d0oA1 SER 601 HB3 0.12 0.02 0.08 -0.04 3.93 4.11 2d0oA1 TRP 602 H 0.33 0.42 -0.26 -0.55 7.97 7.91 2d0oA1 TRP 602 HA 0.04 0.01 0.39 -0.75 4.62 4.30 2d0oA1 TRP 602 HB2 0.00 -0.04 0.06 -0.04 3.23 3.21 2d0oA1 TRP 602 HB3 0.02 0.11 0.12 -0.04 3.23 3.44 2d0oA1 TRP 602 HD1 -0.04 -0.04 -0.07 -0.04 7.22 7.03 2d0oA1 TRP 602 HE1 -0.28 -0.01 -0.10 -0.04 10.20 9.77 2d0oA1 TRP 602 HE3 0.05 0.13 -0.09 -0.04 7.59 7.64 2d0oA1 TRP 602 HZ2 -0.88 -0.00 -0.11 -0.04 7.44 6.42 2d0oA1 TRP 602 HZ3 0.06 0.00 -0.13 -0.04 7.13 7.02 2d0oA1 TRP 602 HH2 -0.25 0.02 -0.12 -0.04 7.19 6.80 2d0oA1 HIS 603 H 0.35 0.43 -0.31 -0.55 8.41 8.34 2d0oA1 HIS 603 HA -0.66 0.07 0.32 -0.75 4.63 3.61 2d0oA1 HIS 603 HB2 0.25 0.01 0.05 -0.04 3.26 3.52 2d0oA1 HIS 603 HB3 0.07 0.06 0.06 -0.04 3.20 3.35 2d0oA1 HIS 603 HD2 0.09 -0.04 -0.04 -0.04 6.97 6.93 2d0oA1 HIS 603 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.66 2d0oA1 LYS 604 H 0.06 0.32 -0.34 -0.55 8.42 7.90 2d0oA1 LYS 604 HA -0.03 0.07 0.46 -0.75 4.32 4.07 2d0oA1 LYS 604 HB2 0.05 -0.00 0.08 -0.04 1.87 1.95 2d0oA1 LYS 604 HB3 0.04 0.06 0.14 -0.04 1.79 1.98 2d0oA1 LYS 604 HG2 -0.02 -0.01 -0.02 -0.04 1.46 1.38 2d0oA1 LYS 604 HG3 0.01 -0.04 -0.02 -0.04 1.46 1.37 2d0oA1 LYS 604 HD2 -0.01 0.08 -0.42 -0.04 1.69 1.30 2d0oA1 LYS 604 HD3 -0.00 -0.05 -0.12 -0.04 1.68 1.47 2d0oA1 LYS 604 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 2d0oA1 LYS 604 HE3 0.04 0.04 0.04 -0.04 2.99 3.06 2d0oA1 GLU 605 H -0.09 0.32 -0.31 -0.55 8.60 7.98 2d0oA1 GLU 605 HA -0.07 0.08 0.62 -0.75 4.29 4.17 2d0oA1 GLU 605 HB2 -0.03 -0.08 0.07 -0.04 2.09 2.01 2d0oA1 GLU 605 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.95 2d0oA1 GLU 605 HG2 -0.05 0.13 0.21 -0.04 2.34 2.60 2d0oA1 GLU 605 HG3 -0.14 0.11 -0.17 -0.04 2.34 2.09 2d0oA1 PHE 606 H -0.28 0.23 -0.48 -0.55 8.34 7.26 2d0oA1 PHE 606 HA -0.34 0.07 0.40 -0.75 4.62 3.99 2d0oA1 PHE 606 HB2 -1.26 0.11 0.01 -0.04 3.15 1.96 2d0oA1 PHE 606 HB3 -1.02 0.05 0.08 -0.04 3.06 2.13 2d0oA1 PHE 606 HD2 -0.41 0.02 -0.03 -0.04 7.28 6.82 2d0oA1 PHE 606 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.29 2d0oA1 PHE 606 HZ 0.05 -0.02 -0.03 -0.04 7.32 7.27