============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 53 1.000 102.403 50.918 60.574 -99.200 -91.000 PHE 58 1.000 101.361 41.902 60.017 -99.200 -91.000 PHE 74 1.000 89.115 45.930 61.412 -99.200 -91.000 HIS 75 0.900 86.676 39.549 58.437 -99.200 -91.000 TYR 79 0.840 90.033 36.608 55.833 -99.200 -91.000 PHE 88 1.000 99.838 41.658 55.264 -99.200 -91.000 TYR 128 0.840 87.451 35.481 62.388 -99.200 -91.000 PHE 135 1.000 96.043 35.830 70.004 -99.200 -91.000 TRP 138 1.040 83.864 39.883 74.446 -99.200 -91.000 TRP6 138 1.020 82.350 39.571 72.669 -99.200 -91.000 TYR 164 0.840 85.919 36.394 74.280 -99.200 -91.000 HIS 185 0.900 90.788 56.814 87.862 -99.200 -91.000 HIS 189 0.900 88.305 55.662 93.087 -99.200 -91.000 TYR 192 0.840 87.096 49.900 96.465 -99.200 -91.000 TYR 202 0.840 90.746 36.326 85.883 -99.200 -91.000 HIS 208 0.900 79.416 32.714 82.510 -99.200 -91.000 HIS 209 0.900 83.702 23.459 84.122 -99.200 -91.000 TYR 211 0.840 92.043 24.474 80.416 -99.200 -91.000 TYR 228 0.840 100.385 57.982 91.749 -99.200 -91.000 HIS 242 0.900 99.398 39.858 95.662 -99.200 -91.000 PHE 254 1.000 100.445 44.233 83.479 -99.200 -91.000 TRP 280 1.040 99.163 35.225 87.899 -99.200 -91.000 TRP6 280 1.020 99.857 37.345 88.679 -99.200 -91.000 PHE 284 1.000 105.505 42.780 74.740 -99.200 -91.000 TYR 286 0.840 102.791 47.223 76.052 -99.200 -91.000 TRP 298 1.040 105.342 53.378 55.639 -99.200 -91.000 TRP6 298 1.020 102.980 53.433 55.739 -99.200 -91.000 PHE 312 1.000 107.340 45.399 65.022 -99.200 -91.000 TYR 327 0.840 113.908 49.140 78.418 -99.200 -91.000 HIS 329 0.900 115.355 55.684 80.991 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xdlC1 ALA 6 HA -0.03 -0.07 0.24 -0.75 4.34 3.72 1xdlC1 ALA 6 HB3 -0.09 -0.01 0.06 -0.04 1.41 1.32 1xdlC1 LEU 7 H -0.14 0.13 0.09 -0.55 8.37 7.91 1xdlC1 LEU 7 HA -0.08 0.15 0.74 -0.75 4.35 4.40 1xdlC1 LEU 7 HB2 -0.19 -0.01 -0.02 -0.04 1.64 1.38 1xdlC1 LEU 7 HB3 -0.16 -0.11 0.12 -0.04 1.64 1.44 1xdlC1 LEU 7 HG -0.13 -0.01 -0.07 -0.04 1.64 1.38 1xdlC1 LEU 7 HD13 -0.19 0.00 -0.04 -0.04 0.93 0.66 1xdlC1 LEU 7 HD23 -0.10 0.00 -0.11 -0.04 0.89 0.64 1xdlC1 THR 8 H -0.10 0.14 0.22 -0.55 8.28 7.99 1xdlC1 THR 8 HA -0.06 0.28 0.94 -0.75 4.39 4.80 1xdlC1 THR 8 HB -0.04 -0.08 0.13 -0.04 4.32 4.29 1xdlC1 THR 8 HG23 -0.04 0.05 -0.06 -0.04 1.22 1.13 1xdlC1 GLN 9 H -0.05 0.21 0.15 -0.55 8.47 8.24 1xdlC1 GLN 9 HA -0.07 0.10 0.36 -0.75 4.36 3.99 1xdlC1 GLN 9 HB2 -0.03 -0.05 0.14 -0.04 2.15 2.17 1xdlC1 GLN 9 HB3 -0.03 0.06 0.07 -0.04 2.02 2.08 1xdlC1 GLN 9 HG2 -0.03 -0.03 0.16 -0.04 2.40 2.47 1xdlC1 GLN 9 HG3 -0.02 0.03 0.08 -0.04 2.39 2.45 1xdlC1 GLN 9 HE21 -0.00 0.04 0.01 -0.04 6.97 6.98 1xdlC1 GLN 9 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.62 1xdlC1 GLU 10 H -0.05 0.05 -0.24 -0.55 8.60 7.82 1xdlC1 GLU 10 HA -0.04 0.08 0.39 -0.75 4.29 3.97 1xdlC1 GLU 10 HB2 -0.04 -0.07 0.12 -0.04 2.09 2.06 1xdlC1 GLU 10 HB3 -0.03 0.09 -0.01 -0.04 1.99 1.99 1xdlC1 GLU 10 HG2 -0.02 0.03 0.04 -0.04 2.34 2.35 1xdlC1 GLU 10 HG3 -0.03 -0.06 0.06 -0.04 2.34 2.27 1xdlC1 GLN 11 H -0.07 0.04 -0.00 -0.55 8.47 7.88 1xdlC1 GLN 11 HA -0.06 0.06 0.39 -0.75 4.36 3.99 1xdlC1 GLN 11 HB2 -0.12 -0.09 0.21 -0.04 2.15 2.10 1xdlC1 GLN 11 HB3 -0.10 0.17 0.09 -0.04 2.02 2.13 1xdlC1 GLN 11 HG2 -0.05 0.10 0.15 -0.04 2.40 2.55 1xdlC1 GLN 11 HG3 -0.06 -0.13 0.16 -0.04 2.39 2.32 1xdlC1 GLN 11 HE21 -0.05 0.03 0.11 -0.04 6.97 7.01 1xdlC1 GLN 11 HE22 -0.05 0.12 0.17 -0.04 7.69 7.89 1xdlC1 LYS 12 H -0.21 0.34 -0.39 -0.55 8.42 7.61 1xdlC1 LYS 12 HA -0.51 0.05 0.51 -0.75 4.32 3.62 1xdlC1 LYS 12 HB2 -0.30 0.13 0.14 -0.04 1.87 1.80 1xdlC1 LYS 12 HB3 -0.62 -0.02 -0.00 -0.04 1.79 1.10 1xdlC1 LYS 12 HG2 -1.81 -0.00 -0.01 -0.04 1.46 -0.40 1xdlC1 LYS 12 HG3 -0.52 -0.01 -0.07 -0.04 1.46 0.82 1xdlC1 LYS 12 HD2 -0.36 -0.01 -0.04 -0.04 1.69 1.24 1xdlC1 LYS 12 HD3 -0.34 0.02 -0.07 -0.04 1.68 1.25 1xdlC1 LYS 12 HE2 -0.17 -0.03 -0.32 -0.04 2.99 2.42 1xdlC1 LYS 12 HE3 -0.15 0.01 -0.06 -0.04 2.99 2.76 1xdlC1 LYS 13 H -0.09 0.52 0.15 -0.55 8.42 8.45 1xdlC1 LYS 13 HA 0.02 -0.05 0.35 -0.75 4.32 3.89 1xdlC1 LYS 13 HB2 -0.02 -0.04 0.18 -0.04 1.87 1.95 1xdlC1 LYS 13 HB3 -0.02 0.15 0.25 -0.04 1.79 2.12 1xdlC1 LYS 13 HG2 0.00 0.03 -0.22 -0.04 1.46 1.23 1xdlC1 LYS 13 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 1xdlC1 LYS 13 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.60 1xdlC1 LYS 13 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1xdlC1 LYS 13 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 1xdlC1 LYS 13 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 1xdlC1 GLU 14 H -0.03 0.42 -0.34 -0.55 8.60 8.10 1xdlC1 GLU 14 HA 0.01 -0.01 0.43 -0.75 4.29 3.96 1xdlC1 GLU 14 HB2 -0.01 -0.10 0.05 -0.04 2.09 1.99 1xdlC1 GLU 14 HB3 -0.02 0.12 0.14 -0.04 1.99 2.19 1xdlC1 GLU 14 HG2 0.01 0.13 -0.21 -0.04 2.34 2.23 1xdlC1 GLU 14 HG3 0.01 -0.06 0.01 -0.04 2.34 2.26 1xdlC1 LEU 15 H -0.00 0.52 0.10 -0.55 8.37 8.44 1xdlC1 LEU 15 HA 0.06 0.06 0.34 -0.75 4.35 4.05 1xdlC1 LEU 15 HB2 0.15 -0.05 0.27 -0.04 1.64 1.96 1xdlC1 LEU 15 HB3 0.15 0.02 0.15 -0.04 1.64 1.93 1xdlC1 LEU 15 HG -0.02 0.28 0.20 -0.04 1.64 2.07 1xdlC1 LEU 15 HD13 -0.00 -0.03 0.06 -0.04 0.93 0.91 1xdlC1 LEU 15 HD23 0.02 0.01 -0.24 -0.04 0.89 0.64 1xdlC1 SER 16 H 0.16 0.62 -0.12 -0.55 8.46 8.57 1xdlC1 SER 16 HA 0.08 0.21 0.49 -0.75 4.49 4.52 1xdlC1 SER 16 HB2 0.08 -0.01 -0.01 -0.04 3.95 3.97 1xdlC1 SER 16 HB3 0.25 -0.09 -0.08 -0.04 3.93 3.97 1xdlC1 GLU 17 H 0.05 0.64 -0.04 -0.55 8.60 8.69 1xdlC1 GLU 17 HA 0.02 -0.06 0.40 -0.75 4.29 3.90 1xdlC1 GLU 17 HB2 0.02 0.35 0.32 -0.04 2.09 2.74 1xdlC1 GLU 17 HB3 0.02 -0.00 -0.00 -0.04 1.99 1.96 1xdlC1 GLU 17 HG2 0.01 -0.05 0.09 -0.04 2.34 2.35 1xdlC1 GLU 17 HG3 0.02 -0.04 0.08 -0.04 2.34 2.35 1xdlC1 ILE 18 H 0.03 0.49 -0.39 -0.55 8.25 7.83 1xdlC1 ILE 18 HA 0.01 0.03 0.48 -0.75 4.18 3.94 1xdlC1 ILE 18 HB 0.05 0.15 0.06 -0.04 1.89 2.10 1xdlC1 ILE 18 HG12 0.03 -0.11 -0.03 -0.04 1.49 1.34 1xdlC1 ILE 18 HG13 0.03 0.40 0.09 -0.04 1.21 1.70 1xdlC1 ILE 18 HG23 0.06 -0.02 -0.25 -0.04 0.93 0.68 1xdlC1 ILE 18 HD13 0.05 -0.04 -0.03 -0.04 0.88 0.81 1xdlC1 ALA 19 H 0.02 0.58 0.07 -0.55 8.40 8.52 1xdlC1 ALA 19 HA -0.05 -0.05 0.32 -0.75 4.34 3.79 1xdlC1 ALA 19 HB3 -0.00 0.05 0.15 -0.04 1.41 1.57 1xdlC1 GLN 20 H -0.00 0.64 -0.08 -0.55 8.47 8.48 1xdlC1 GLN 20 HA -0.02 0.07 0.48 -0.75 4.36 4.13 1xdlC1 GLN 20 HB2 0.00 0.10 0.12 -0.04 2.15 2.32 1xdlC1 GLN 20 HB3 -0.01 -0.06 0.01 -0.04 2.02 1.93 1xdlC1 GLN 20 HG2 0.00 0.01 0.07 -0.04 2.40 2.44 1xdlC1 GLN 20 HG3 0.00 0.08 0.10 -0.04 2.39 2.53 1xdlC1 GLN 20 HE21 0.02 -0.10 -0.03 -0.04 6.97 6.82 1xdlC1 GLN 20 HE22 0.02 0.07 -0.00 -0.04 7.69 7.74 1xdlC1 SER 21 H -0.02 0.44 -0.20 -0.55 8.46 8.13 1xdlC1 SER 21 HA -0.02 -0.06 0.34 -0.75 4.49 4.00 1xdlC1 SER 21 HB2 -0.01 -0.10 0.16 -0.04 3.95 3.95 1xdlC1 SER 21 HB3 -0.01 0.33 0.28 -0.04 3.93 4.50 1xdlC1 ILE 22 H -0.08 0.28 -0.95 -0.55 8.25 6.94 1xdlC1 ILE 22 HA -0.13 0.16 0.54 -0.75 4.18 4.01 1xdlC1 ILE 22 HB -0.20 0.19 -0.03 -0.04 1.89 1.82 1xdlC1 ILE 22 HG12 -0.19 -0.02 -0.15 -0.04 1.49 1.09 1xdlC1 ILE 22 HG13 -0.13 0.79 -0.01 -0.04 1.21 1.82 1xdlC1 ILE 22 HG23 -0.37 -0.06 -0.28 -0.04 0.93 0.17 1xdlC1 ILE 22 HD13 -0.56 -0.07 -0.21 -0.04 0.88 0.00 1xdlC1 VAL 23 H -0.08 0.44 -0.02 -0.55 8.24 8.02 1xdlC1 VAL 23 HA -0.12 0.31 0.74 -0.75 4.13 4.31 1xdlC1 VAL 23 HB -0.05 -0.05 0.07 -0.04 2.12 2.05 1xdlC1 VAL 23 HG13 -0.15 -0.03 -0.15 -0.04 0.97 0.60 1xdlC1 VAL 23 HG23 -0.05 0.06 0.01 -0.04 0.95 0.93 1xdlC1 ALA 24 H -0.05 0.33 -0.04 -0.55 8.40 8.10 1xdlC1 ALA 24 HA -0.01 0.00 0.34 -0.75 4.34 3.92 1xdlC1 ALA 24 HB3 -0.02 -0.01 -0.02 -0.04 1.41 1.32 1xdlC1 ASN 25 H -0.01 0.11 -0.28 -0.55 8.53 7.80 1xdlC1 ASN 25 HA 0.01 0.21 1.01 -0.75 4.76 5.23 1xdlC1 ASN 25 HB2 0.01 0.05 0.18 -0.04 2.88 3.07 1xdlC1 ASN 25 HB3 0.01 -0.02 0.09 -0.04 2.79 2.83 1xdlC1 ASN 25 HD21 -0.00 -0.06 -0.14 -0.04 7.03 6.79 1xdlC1 ASN 25 HD22 0.00 0.11 -0.09 -0.04 7.74 7.72 1xdlC1 GLY 26 H 0.01 0.28 0.00 -0.55 8.43 8.18 1xdlC1 GLY 26 HA2 0.05 0.05 0.23 -0.51 4.01 3.83 1xdlC1 GLY 26 HA3 0.05 0.05 0.33 -0.51 4.01 3.93 1xdlC1 LYS 27 H -0.01 -0.08 -0.77 -0.55 8.42 7.00 1xdlC1 LYS 27 HA 0.04 0.21 0.55 -0.75 4.32 4.36 1xdlC1 LYS 27 HB2 -0.04 -0.25 -0.29 -0.04 1.87 1.25 1xdlC1 LYS 27 HB3 -0.08 0.09 -0.18 -0.04 1.79 1.58 1xdlC1 LYS 27 HG2 0.01 -0.19 -0.84 -0.04 1.46 0.40 1xdlC1 LYS 27 HG3 0.01 0.17 -0.46 -0.04 1.46 1.14 1xdlC1 LYS 27 HD2 -0.02 -0.00 -0.36 -0.04 1.69 1.27 1xdlC1 LYS 27 HD3 -0.00 0.23 -0.32 -0.04 1.68 1.54 1xdlC1 LYS 27 HE2 -0.01 -0.07 -0.11 -0.04 2.99 2.76 1xdlC1 LYS 27 HE3 -0.03 -0.08 -0.23 -0.04 2.99 2.61 1xdlC1 GLY 28 H -0.15 0.68 0.42 -0.55 8.43 8.83 1xdlC1 GLY 28 HA2 -0.80 0.13 0.95 -0.51 4.01 3.78 1xdlC1 GLY 28 HA3 -2.81 -0.07 0.42 -0.51 4.01 1.05 1xdlC1 ILE 29 H -0.80 0.80 0.45 -0.55 8.25 8.15 1xdlC1 ILE 29 HA -0.14 0.33 1.11 -0.75 4.18 4.72 1xdlC1 ILE 29 HB -0.20 0.05 0.19 -0.04 1.89 1.88 1xdlC1 ILE 29 HG12 -0.29 0.03 -0.15 -0.04 1.49 1.04 1xdlC1 ILE 29 HG13 -0.31 0.07 -0.32 -0.04 1.21 0.60 1xdlC1 ILE 29 HG23 0.03 -0.06 -0.30 -0.04 0.93 0.56 1xdlC1 ILE 29 HD13 -0.37 -0.01 -0.20 -0.04 0.88 0.26 1xdlC1 LEU 30 H 0.07 0.72 0.43 -0.55 8.37 9.04 1xdlC1 LEU 30 HA 0.19 0.24 1.01 -0.75 4.35 5.03 1xdlC1 LEU 30 HB2 0.24 0.06 -0.00 -0.04 1.64 1.90 1xdlC1 LEU 30 HB3 0.16 0.05 0.15 -0.04 1.64 1.96 1xdlC1 LEU 30 HG 0.13 -0.10 -0.58 -0.04 1.64 1.04 1xdlC1 LEU 30 HD13 0.26 0.01 -0.01 -0.04 0.93 1.15 1xdlC1 LEU 30 HD23 0.14 0.01 -0.15 -0.04 0.89 0.85 1xdlC1 ALA 31 H 0.15 0.56 0.26 -0.55 8.40 8.83 1xdlC1 ALA 31 HA 0.10 0.12 0.65 -0.75 4.34 4.46 1xdlC1 ALA 31 HB3 0.09 -0.05 -0.05 -0.04 1.41 1.36 1xdlC1 ALA 32 H 0.09 0.88 0.16 -0.55 8.40 8.98 1xdlC1 ALA 32 HA -0.01 0.05 0.78 -0.75 4.34 4.40 1xdlC1 ALA 32 HB3 0.13 0.06 0.05 -0.04 1.41 1.61 1xdlC1 ASP 33 H 0.03 0.08 -0.52 -0.55 8.40 7.45 1xdlC1 ASP 33 HA 0.13 0.11 0.63 -0.75 4.63 4.75 1xdlC1 ASP 33 HB2 0.02 -0.00 -0.12 -0.04 2.71 2.57 1xdlC1 ASP 33 HB3 0.06 0.05 -0.57 -0.04 2.70 2.20 1xdlC1 GLU 34 H -0.01 0.12 -0.15 -0.55 8.60 8.01 1xdlC1 GLU 34 HA -0.11 -0.02 0.34 -0.75 4.29 3.75 1xdlC1 GLU 34 HB2 -0.00 0.04 0.05 -0.04 2.09 2.14 1xdlC1 GLU 34 HB3 -0.03 -0.06 -0.04 -0.04 1.99 1.82 1xdlC1 GLU 34 HG2 0.03 0.00 -0.04 -0.04 2.34 2.29 1xdlC1 GLU 34 HG3 -0.00 -0.03 -0.00 -0.04 2.34 2.27 1xdlC1 SER 35 H -0.23 0.06 0.20 -0.55 8.46 7.94 1xdlC1 SER 35 HA -1.09 0.18 0.41 -0.75 4.49 3.23 1xdlC1 SER 35 HB2 -0.27 0.19 0.18 -0.04 3.95 4.01 1xdlC1 SER 35 HB3 -0.17 -0.18 0.14 -0.04 3.93 3.68 1xdlC1 VAL 36 H -0.13 0.20 0.15 -0.55 8.24 7.91 1xdlC1 VAL 36 HA 0.12 0.12 0.30 -0.75 4.13 3.91 1xdlC1 VAL 36 HB 0.09 -0.00 0.03 -0.04 2.12 2.19 1xdlC1 VAL 36 HG13 0.12 0.02 -0.07 -0.04 0.97 0.99 1xdlC1 VAL 36 HG23 0.40 0.02 0.08 -0.04 0.95 1.40 1xdlC1 GLY 37 H -0.02 0.06 -0.15 -0.55 8.43 7.78 1xdlC1 GLY 37 HA2 0.01 0.16 0.49 -0.51 4.01 4.16 1xdlC1 GLY 37 HA3 -0.01 0.08 0.26 -0.51 4.01 3.83 1xdlC1 THR 38 H -0.06 0.01 -0.18 -0.55 8.28 7.49 1xdlC1 THR 38 HA -0.03 0.07 0.30 -0.75 4.39 3.98 1xdlC1 THR 38 HB -0.10 0.07 0.10 -0.04 4.32 4.34 1xdlC1 THR 38 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.06 1xdlC1 MET 39 H -0.03 0.78 -0.26 -0.55 8.47 8.41 1xdlC1 MET 39 HA 0.05 -0.06 0.26 -0.75 4.52 4.02 1xdlC1 MET 39 HB2 0.03 0.20 -0.09 -0.04 2.15 2.24 1xdlC1 MET 39 HB3 0.07 0.08 -0.09 -0.04 2.03 2.04 1xdlC1 MET 39 HG2 0.12 -0.00 -0.06 -0.04 2.63 2.64 1xdlC1 MET 39 HG3 0.13 -0.04 -0.06 -0.04 2.56 2.55 1xdlC1 MET 39 HE3 0.22 -0.02 0.01 -0.04 2.10 2.28 1xdlC1 GLY 40 H 0.02 0.42 -0.66 -0.55 8.43 7.66 1xdlC1 GLY 40 HA2 0.04 -0.02 0.41 -0.51 4.01 3.93 1xdlC1 GLY 40 HA3 0.03 0.07 0.30 -0.51 4.01 3.89 1xdlC1 ASN 41 H 0.01 0.50 0.08 -0.55 8.53 8.57 1xdlC1 ASN 41 HA -0.00 0.04 0.38 -0.75 4.76 4.43 1xdlC1 ASN 41 HB2 -0.00 0.01 0.11 -0.04 2.88 2.95 1xdlC1 ASN 41 HB3 -0.00 -0.01 0.03 -0.04 2.79 2.75 1xdlC1 ASN 41 HD21 -0.01 -0.05 -0.07 -0.04 7.03 6.87 1xdlC1 ASN 41 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.71 1xdlC1 ARG 42 H 0.02 0.49 -0.27 -0.55 8.46 8.14 1xdlC1 ARG 42 HA 0.01 -0.00 0.35 -0.75 4.34 3.94 1xdlC1 ARG 42 HB2 0.05 0.25 0.14 -0.04 1.90 2.30 1xdlC1 ARG 42 HB3 0.04 -0.05 -0.02 -0.04 1.80 1.73 1xdlC1 ARG 42 HG2 0.02 0.09 -0.11 -0.04 1.67 1.63 1xdlC1 ARG 42 HG3 0.05 -0.07 -0.10 -0.04 1.67 1.50 1xdlC1 ARG 42 HD2 0.05 -0.04 -0.03 -0.04 3.22 3.16 1xdlC1 ARG 42 HD3 0.02 0.04 -0.02 -0.04 3.22 3.22 1xdlC1 LEU 43 H 0.04 0.75 0.06 -0.55 8.37 8.67 1xdlC1 LEU 43 HA -0.01 -0.07 0.25 -0.75 4.35 3.77 1xdlC1 LEU 43 HB2 0.04 0.07 -0.00 -0.04 1.64 1.71 1xdlC1 LEU 43 HB3 0.03 -0.04 -0.10 -0.04 1.64 1.49 1xdlC1 LEU 43 HG 0.11 0.26 0.07 -0.04 1.64 2.04 1xdlC1 LEU 43 HD13 0.15 -0.03 -0.13 -0.04 0.93 0.89 1xdlC1 LEU 43 HD23 0.20 -0.03 -0.07 -0.04 0.89 0.95 1xdlC1 GLN 44 H -0.00 0.32 -0.98 -0.55 8.47 7.26 1xdlC1 GLN 44 HA -0.02 0.04 0.40 -0.75 4.36 4.02 1xdlC1 GLN 44 HB2 -0.00 -0.03 0.08 -0.04 2.15 2.15 1xdlC1 GLN 44 HB3 -0.01 0.48 0.27 -0.04 2.02 2.72 1xdlC1 GLN 44 HG2 -0.01 -0.09 -0.00 -0.04 2.40 2.26 1xdlC1 GLN 44 HG3 -0.01 -0.01 -0.19 -0.04 2.39 2.14 1xdlC1 GLN 44 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.86 1xdlC1 GLN 44 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.62 1xdlC1 ARG 45 H -0.02 0.55 -0.01 -0.55 8.46 8.42 1xdlC1 ARG 45 HA -0.02 0.05 0.47 -0.75 4.34 4.08 1xdlC1 ARG 45 HB2 -0.03 -0.02 0.12 -0.04 1.90 1.94 1xdlC1 ARG 45 HB3 -0.02 -0.04 0.08 -0.04 1.80 1.77 1xdlC1 ARG 45 HG2 -0.01 -0.04 0.08 -0.04 1.67 1.65 1xdlC1 ARG 45 HG3 -0.01 0.29 0.26 -0.04 1.67 2.17 1xdlC1 ARG 45 HD2 -0.01 -0.05 0.06 -0.04 3.22 3.19 1xdlC1 ARG 45 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.17 1xdlC1 ILE 46 H -0.06 0.19 -0.19 -0.55 8.25 7.64 1xdlC1 ILE 46 HA -0.07 0.10 0.48 -0.75 4.18 3.93 1xdlC1 ILE 46 HB -0.18 -0.01 0.12 -0.04 1.89 1.78 1xdlC1 ILE 46 HG12 -0.07 -0.04 -0.05 -0.04 1.49 1.28 1xdlC1 ILE 46 HG13 -0.09 0.21 -0.05 -0.04 1.21 1.25 1xdlC1 ILE 46 HG23 -0.09 -0.00 0.08 -0.04 0.93 0.87 1xdlC1 ILE 46 HD13 -0.13 -0.00 -0.07 -0.04 0.88 0.64 1xdlC1 LYS 47 H -0.05 0.20 -1.68 -0.55 8.42 6.33 1xdlC1 LYS 47 HA -0.05 0.18 0.30 -0.75 4.32 4.00 1xdlC1 LYS 47 HB2 -0.07 0.02 -0.14 -0.04 1.87 1.65 1xdlC1 LYS 47 HB3 -0.05 -0.10 0.17 -0.04 1.79 1.77 1xdlC1 LYS 47 HG2 -0.03 -0.01 0.09 -0.04 1.46 1.47 1xdlC1 LYS 47 HG3 -0.04 0.18 0.05 -0.04 1.46 1.61 1xdlC1 LYS 47 HD2 -0.04 -0.01 -0.00 -0.04 1.69 1.59 1xdlC1 LYS 47 HD3 -0.04 -0.05 0.03 -0.04 1.68 1.58 1xdlC1 LYS 47 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.93 1xdlC1 LYS 47 HE3 -0.03 0.03 0.04 -0.04 2.99 3.00 1xdlC1 VAL 48 H -0.06 0.72 -0.10 -0.55 8.24 8.25 1xdlC1 VAL 48 HA -0.10 0.13 0.91 -0.75 4.13 4.31 1xdlC1 VAL 48 HB -0.08 0.05 -0.00 -0.04 2.12 2.04 1xdlC1 VAL 48 HG13 -0.08 -0.02 -0.17 -0.04 0.97 0.67 1xdlC1 VAL 48 HG23 -0.31 0.06 -0.25 -0.04 0.95 0.41 1xdlC1 GLU 49 H -0.04 0.12 0.10 -0.55 8.60 8.23 1xdlC1 GLU 49 HA -0.00 0.07 0.42 -0.75 4.29 4.02 1xdlC1 GLU 49 HB2 -0.00 -0.07 0.06 -0.04 2.09 2.04 1xdlC1 GLU 49 HB3 0.01 0.03 -0.04 -0.04 1.99 1.94 1xdlC1 GLU 49 HG2 -0.03 0.05 0.04 -0.04 2.34 2.36 1xdlC1 GLU 49 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 1xdlC1 ASN 50 H 0.02 0.15 0.13 -0.55 8.53 8.28 1xdlC1 ASN 50 HA 0.06 0.07 0.55 -0.75 4.76 4.68 1xdlC1 ASN 50 HB2 0.03 0.05 0.10 -0.04 2.88 3.03 1xdlC1 ASN 50 HB3 0.03 -0.01 0.16 -0.04 2.79 2.93 1xdlC1 ASN 50 HD21 0.05 0.46 0.09 -0.04 7.03 7.59 1xdlC1 ASN 50 HD22 0.04 -0.10 0.11 -0.04 7.74 7.74 1xdlC1 THR 51 H 0.09 0.23 0.20 -0.55 8.28 8.26 1xdlC1 THR 51 HA 0.06 0.21 0.71 -0.75 4.39 4.62 1xdlC1 THR 51 HB 0.08 -0.19 0.00 -0.04 4.32 4.17 1xdlC1 THR 51 HG23 0.06 -0.13 0.07 -0.04 1.22 1.17 1xdlC1 GLU 52 H 0.07 0.25 0.14 -0.55 8.60 8.51 1xdlC1 GLU 52 HA 0.11 0.08 0.38 -0.75 4.29 4.10 1xdlC1 GLU 52 HB2 0.07 0.04 0.11 -0.04 2.09 2.27 1xdlC1 GLU 52 HB3 0.06 0.02 0.07 -0.04 1.99 2.10 1xdlC1 GLU 52 HG2 0.09 -0.02 -0.06 -0.04 2.34 2.31 1xdlC1 GLU 52 HG3 0.09 -0.01 0.03 -0.04 2.34 2.40 1xdlC1 GLU 53 H 0.08 0.04 -0.23 -0.55 8.60 7.95 1xdlC1 GLU 53 HA 0.09 0.16 0.46 -0.75 4.29 4.24 1xdlC1 GLU 53 HB2 0.07 0.04 0.07 -0.04 2.09 2.22 1xdlC1 GLU 53 HB3 0.09 -0.06 0.08 -0.04 1.99 2.05 1xdlC1 GLU 53 HG2 0.07 0.05 -0.01 -0.04 2.34 2.40 1xdlC1 GLU 53 HG3 0.11 0.01 -0.16 -0.04 2.34 2.26 1xdlC1 ASN 54 H 0.13 0.06 -0.11 -0.55 8.53 8.07 1xdlC1 ASN 54 HA 0.35 0.05 0.33 -0.75 4.76 4.74 1xdlC1 ASN 54 HB2 0.18 -0.06 0.16 -0.04 2.88 3.11 1xdlC1 ASN 54 HB3 0.32 0.04 0.02 -0.04 2.79 3.12 1xdlC1 ASN 54 HD21 0.05 0.03 0.02 -0.04 7.03 7.10 1xdlC1 ASN 54 HD22 0.17 -0.01 0.05 -0.04 7.74 7.90 1xdlC1 ARG 55 H 0.16 0.46 -0.20 -0.55 8.46 8.32 1xdlC1 ARG 55 HA 0.17 -0.01 0.33 -0.75 4.34 4.07 1xdlC1 ARG 55 HB2 0.13 0.10 0.10 -0.04 1.90 2.19 1xdlC1 ARG 55 HB3 0.12 -0.02 -0.04 -0.04 1.80 1.82 1xdlC1 ARG 55 HG2 0.14 -0.04 -0.03 -0.04 1.67 1.70 1xdlC1 ARG 55 HG3 0.13 0.17 0.03 -0.04 1.67 1.96 1xdlC1 ARG 55 HD2 0.16 0.00 -0.08 -0.04 3.22 3.26 1xdlC1 ARG 55 HD3 0.12 0.01 -0.09 -0.04 3.22 3.22 1xdlC1 ARG 56 H 0.13 0.49 -0.15 -0.55 8.46 8.37 1xdlC1 ARG 56 HA 0.20 -0.04 0.30 -0.75 4.34 4.05 1xdlC1 ARG 56 HB2 0.13 0.14 0.22 -0.04 1.90 2.35 1xdlC1 ARG 56 HB3 0.12 0.05 0.15 -0.04 1.80 2.08 1xdlC1 ARG 56 HG2 0.23 -0.04 -0.13 -0.04 1.67 1.68 1xdlC1 ARG 56 HG3 0.20 -0.08 0.03 -0.04 1.67 1.78 1xdlC1 ARG 56 HD2 -0.07 0.22 0.15 -0.04 3.22 3.49 1xdlC1 ARG 56 HD3 0.04 -0.07 0.05 -0.04 3.22 3.20 1xdlC1 GLN 57 H 0.10 0.57 -0.18 -0.55 8.47 8.41 1xdlC1 GLN 57 HA 0.01 -0.01 0.43 -0.75 4.36 4.04 1xdlC1 GLN 57 HB2 0.22 0.11 0.16 -0.04 2.15 2.60 1xdlC1 GLN 57 HB3 0.08 -0.04 -0.03 -0.04 2.02 1.99 1xdlC1 GLN 57 HG2 0.10 -0.04 0.02 -0.04 2.40 2.44 1xdlC1 GLN 57 HG3 0.13 0.04 -0.01 -0.04 2.39 2.51 1xdlC1 GLN 57 HE21 0.14 0.00 -0.02 -0.04 6.97 7.05 1xdlC1 GLN 57 HE22 0.12 -0.01 -0.06 -0.04 7.69 7.70 1xdlC1 PHE 58 H -0.35 0.59 0.07 -0.55 8.34 8.10 1xdlC1 PHE 58 HA -1.50 -0.04 0.36 -0.75 4.62 2.69 1xdlC1 PHE 58 HB2 -1.25 -0.02 0.10 -0.04 3.15 1.94 1xdlC1 PHE 58 HB3 -0.39 0.10 0.16 -0.04 3.06 2.89 1xdlC1 PHE 58 HD2 -0.43 -0.00 0.00 -0.04 7.28 6.81 1xdlC1 PHE 58 HE2 -0.11 -0.02 -0.13 -0.04 7.38 7.08 1xdlC1 PHE 58 HZ -0.06 -0.07 -0.06 -0.04 7.32 7.09 1xdlC1 ARG 59 H -0.41 0.63 -0.20 -0.55 8.46 7.92 1xdlC1 ARG 59 HA -1.23 -0.04 0.31 -0.75 4.34 2.63 1xdlC1 ARG 59 HB2 -0.43 0.14 0.03 -0.04 1.90 1.60 1xdlC1 ARG 59 HB3 -1.16 -0.01 -0.04 -0.04 1.80 0.55 1xdlC1 ARG 59 HG2 -0.65 -0.02 -0.01 -0.04 1.67 0.95 1xdlC1 ARG 59 HG3 -0.48 -0.05 -0.01 -0.04 1.67 1.09 1xdlC1 ARG 59 HD2 -0.05 -0.01 -0.16 -0.04 3.22 2.96 1xdlC1 ARG 59 HD3 -0.08 0.02 -0.04 -0.04 3.22 3.08 1xdlC1 GLU 60 H -0.28 0.51 -0.12 -0.55 8.60 8.16 1xdlC1 GLU 60 HA -0.09 -0.01 0.41 -0.75 4.29 3.86 1xdlC1 GLU 60 HB2 0.46 0.02 0.06 -0.04 2.09 2.59 1xdlC1 GLU 60 HB3 0.03 0.06 0.19 -0.04 1.99 2.23 1xdlC1 GLU 60 HG2 0.07 0.06 -0.21 -0.04 2.34 2.22 1xdlC1 GLU 60 HG3 0.29 -0.04 0.06 -0.04 2.34 2.61 1xdlC1 ILE 61 H -0.36 0.72 -0.10 -0.55 8.25 7.96 1xdlC1 ILE 61 HA -0.13 -0.01 0.42 -0.75 4.18 3.70 1xdlC1 ILE 61 HB -0.42 0.23 0.28 -0.04 1.89 1.93 1xdlC1 ILE 61 HG12 -0.14 -0.06 0.03 -0.04 1.49 1.28 1xdlC1 ILE 61 HG13 -0.28 0.13 0.02 -0.04 1.21 1.04 1xdlC1 ILE 61 HG23 -0.13 -0.01 -0.06 -0.04 0.93 0.68 1xdlC1 ILE 61 HD13 -0.71 -0.04 -0.10 -0.04 0.88 -0.01 1xdlC1 LEU 62 H -0.60 0.39 0.03 -0.55 8.37 7.64 1xdlC1 LEU 62 HA -0.59 -0.04 0.26 -0.75 4.35 3.22 1xdlC1 LEU 62 HB2 -1.13 0.13 0.05 -0.04 1.64 0.65 1xdlC1 LEU 62 HB3 -1.00 0.01 -0.06 -0.04 1.64 0.55 1xdlC1 LEU 62 HG -1.01 0.13 0.02 -0.04 1.64 0.74 1xdlC1 LEU 62 HD13 -1.33 -0.04 -0.12 -0.04 0.93 -0.60 1xdlC1 LEU 62 HD23 -0.78 -0.02 -0.06 -0.04 0.89 -0.01 1xdlC1 PHE 63 H -0.58 0.50 -0.42 -0.55 8.34 7.28 1xdlC1 PHE 63 HA -0.18 0.09 0.45 -0.75 4.62 4.23 1xdlC1 PHE 63 HB2 -0.31 -0.02 0.09 -0.04 3.15 2.86 1xdlC1 PHE 63 HB3 -0.14 -0.08 -0.01 -0.04 3.06 2.80 1xdlC1 PHE 63 HD2 -1.06 -0.03 -0.19 -0.04 7.28 5.96 1xdlC1 PHE 63 HE2 -0.46 -0.06 -0.13 -0.04 7.38 6.69 1xdlC1 PHE 63 HZ -0.25 -0.05 -0.07 -0.04 7.32 6.90 1xdlC1 SER 64 H -0.04 0.70 -0.05 -0.55 8.46 8.53 1xdlC1 SER 64 HA 0.07 -0.02 0.51 -0.75 4.49 4.29 1xdlC1 SER 64 HB2 0.04 -0.16 0.10 -0.04 3.95 3.89 1xdlC1 SER 64 HB3 0.05 -0.04 0.15 -0.04 3.93 4.04 1xdlC1 VAL 65 H -0.01 0.33 -0.44 -0.55 8.24 7.57 1xdlC1 VAL 65 HA 0.07 -0.17 0.37 -0.75 4.13 3.65 1xdlC1 VAL 65 HB 0.03 0.55 0.19 -0.04 2.12 2.85 1xdlC1 VAL 65 HG13 0.34 -0.03 -0.15 -0.04 0.97 1.09 1xdlC1 VAL 65 HG23 0.19 -0.06 0.04 -0.04 0.95 1.08 1xdlC1 ASP 66 H 0.07 -0.03 0.20 -0.55 8.40 8.08 1xdlC1 ASP 66 HA 0.05 0.23 0.30 -0.75 4.63 4.46 1xdlC1 ASP 66 HB2 0.05 -0.06 0.11 -0.04 2.71 2.77 1xdlC1 ASP 66 HB3 0.04 -0.04 0.13 -0.04 2.70 2.78 1xdlC1 SER 67 H 0.04 0.15 0.16 -0.55 8.46 8.26 1xdlC1 SER 67 HA 0.04 0.19 0.40 -0.75 4.49 4.37 1xdlC1 SER 67 HB2 0.02 0.05 0.15 -0.04 3.95 4.13 1xdlC1 SER 67 HB3 0.03 -0.08 0.08 -0.04 3.93 3.91 1xdlC1 SER 68 H 0.04 0.04 -0.42 -0.55 8.46 7.58 1xdlC1 SER 68 HA 0.02 0.08 0.40 -0.75 4.49 4.24 1xdlC1 SER 68 HB2 0.02 0.00 0.10 -0.04 3.95 4.04 1xdlC1 SER 68 HB3 0.03 -0.08 0.06 -0.04 3.93 3.90 1xdlC1 ILE 69 H 0.06 0.39 -0.52 -0.55 8.25 7.63 1xdlC1 ILE 69 HA 0.03 -0.00 0.55 -0.75 4.18 4.00 1xdlC1 ILE 69 HB 0.14 0.07 -0.07 -0.04 1.89 2.00 1xdlC1 ILE 69 HG12 0.36 0.03 -0.04 -0.04 1.49 1.79 1xdlC1 ILE 69 HG13 0.11 -0.07 0.06 -0.04 1.21 1.27 1xdlC1 ILE 69 HG23 0.09 0.03 -0.19 -0.04 0.93 0.82 1xdlC1 ILE 69 HD13 -0.12 -0.02 -0.01 -0.04 0.88 0.69 1xdlC1 ASN 70 H 0.04 0.59 -0.04 -0.55 8.53 8.57 1xdlC1 ASN 70 HA 0.03 0.25 0.56 -0.75 4.76 4.84 1xdlC1 ASN 70 HB2 0.01 0.10 0.35 -0.04 2.88 3.30 1xdlC1 ASN 70 HB3 0.02 0.25 0.20 -0.04 2.79 3.22 1xdlC1 ASN 70 HD21 0.02 -0.21 0.00 -0.04 7.03 6.80 1xdlC1 ASN 70 HD22 0.02 0.12 0.20 -0.04 7.74 8.04 1xdlC1 GLN 71 H 0.02 0.15 -1.08 -0.55 8.47 7.01 1xdlC1 GLN 71 HA 0.01 0.16 0.69 -0.75 4.36 4.48 1xdlC1 GLN 71 HB2 0.01 0.12 -0.00 -0.04 2.15 2.24 1xdlC1 GLN 71 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 1xdlC1 GLN 71 HG2 0.01 0.06 -0.13 -0.04 2.40 2.30 1xdlC1 GLN 71 HG3 0.02 -0.04 -0.14 -0.04 2.39 2.18 1xdlC1 GLN 71 HE21 0.01 -0.06 -0.02 -0.04 6.97 6.85 1xdlC1 GLN 71 HE22 0.01 0.03 -0.04 -0.04 7.69 7.66 1xdlC1 SER 72 H 0.03 0.53 0.11 -0.55 8.46 8.59 1xdlC1 SER 72 HA 0.07 0.26 0.93 -0.75 4.49 5.00 1xdlC1 SER 72 HB2 -0.00 -0.05 0.03 -0.04 3.95 3.89 1xdlC1 SER 72 HB3 0.04 0.11 -0.08 -0.04 3.93 3.96 1xdlC1 ILE 73 H 0.05 0.55 0.24 -0.55 8.25 8.55 1xdlC1 ILE 73 HA 0.02 0.21 1.05 -0.75 4.18 4.70 1xdlC1 ILE 73 HB 0.10 0.05 0.09 -0.04 1.89 2.08 1xdlC1 ILE 73 HG12 0.07 -0.02 -0.06 -0.04 1.49 1.44 1xdlC1 ILE 73 HG13 0.23 -0.07 -0.07 -0.04 1.21 1.27 1xdlC1 ILE 73 HG23 0.07 -0.09 -0.06 -0.04 0.93 0.81 1xdlC1 ILE 73 HD13 0.20 0.02 -0.26 -0.04 0.88 0.80 1xdlC1 GLY 74 H -0.10 0.59 0.29 -0.55 8.43 8.66 1xdlC1 GLY 74 HA2 -0.03 0.22 0.78 -0.51 4.01 4.46 1xdlC1 GLY 74 HA3 -0.08 0.18 0.35 -0.51 4.01 3.96 1xdlC1 GLY 75 H -0.05 0.24 0.11 -0.55 8.43 8.18 1xdlC1 GLY 75 HA2 0.04 0.17 0.63 -0.51 4.01 4.33 1xdlC1 GLY 75 HA3 -0.13 0.01 0.27 -0.51 4.01 3.65 1xdlC1 VAL 76 H 0.18 0.88 0.18 -0.55 8.24 8.94 1xdlC1 VAL 76 HA 0.13 0.07 1.03 -0.75 4.13 4.60 1xdlC1 VAL 76 HB -0.04 0.02 -0.00 -0.04 2.12 2.06 1xdlC1 VAL 76 HG13 0.14 -0.02 -0.23 -0.04 0.97 0.81 1xdlC1 VAL 76 HG23 0.08 -0.00 -0.27 -0.04 0.95 0.72 1xdlC1 ILE 77 H 0.18 0.60 0.23 -0.55 8.25 8.71 1xdlC1 ILE 77 HA -0.01 -0.02 0.46 -0.75 4.18 3.85 1xdlC1 ILE 77 HB 0.11 -0.10 0.02 -0.04 1.89 1.88 1xdlC1 ILE 77 HG12 0.46 0.03 -0.19 -0.04 1.49 1.75 1xdlC1 ILE 77 HG13 0.34 0.08 -0.15 -0.04 1.21 1.44 1xdlC1 ILE 77 HG23 0.02 -0.03 -0.28 -0.04 0.93 0.60 1xdlC1 ILE 77 HD13 0.19 -0.00 -0.20 -0.04 0.88 0.83 1xdlC1 LEU 78 H -0.07 0.33 -0.13 -0.55 8.37 7.96 1xdlC1 LEU 78 HA 0.08 0.42 0.65 -0.75 4.35 4.75 1xdlC1 LEU 78 HB2 -0.06 0.36 0.14 -0.04 1.64 2.04 1xdlC1 LEU 78 HB3 0.03 -0.09 -0.01 -0.04 1.64 1.53 1xdlC1 LEU 78 HG -0.02 0.06 -0.35 -0.04 1.64 1.29 1xdlC1 LEU 78 HD13 -0.12 0.00 -0.14 -0.04 0.93 0.63 1xdlC1 LEU 78 HD23 0.16 0.02 -0.00 -0.04 0.89 1.03 1xdlC1 PHE 79 H 0.23 0.32 0.29 -0.55 8.34 8.63 1xdlC1 PHE 79 HA 0.04 0.14 0.75 -0.75 4.62 4.80 1xdlC1 PHE 79 HB2 0.04 0.01 -0.08 -0.04 3.15 3.09 1xdlC1 PHE 79 HB3 0.07 -0.08 0.08 -0.04 3.06 3.09 1xdlC1 PHE 79 HD2 0.06 0.06 0.03 -0.04 7.28 7.39 1xdlC1 PHE 79 HE2 0.05 0.04 0.02 -0.04 7.38 7.45 1xdlC1 PHE 79 HZ 0.04 0.00 0.06 -0.04 7.32 7.37 1xdlC1 HIS 80 H 0.05 0.23 0.13 -0.55 8.41 8.28 1xdlC1 HIS 80 HA 0.12 0.13 0.25 -0.75 4.63 4.38 1xdlC1 HIS 80 HB2 -0.01 0.09 0.13 -0.04 3.26 3.44 1xdlC1 HIS 80 HB3 -0.35 -0.12 0.09 -0.04 3.20 2.78 1xdlC1 HIS 80 HD2 -0.08 -0.05 -0.35 -0.04 6.97 6.44 1xdlC1 HIS 80 HE1 -0.14 0.04 -0.03 -0.04 7.75 7.58 1xdlC1 GLU 81 H -0.68 -0.00 -0.27 -0.55 8.60 7.09 1xdlC1 GLU 81 HA 0.06 0.09 0.31 -0.75 4.29 3.99 1xdlC1 GLU 81 HB2 -0.23 -0.01 0.07 -0.04 2.09 1.87 1xdlC1 GLU 81 HB3 -0.03 -0.11 0.06 -0.04 1.99 1.87 1xdlC1 GLU 81 HG2 0.12 0.06 -0.22 -0.04 2.34 2.25 1xdlC1 GLU 81 HG3 0.07 0.03 -0.03 -0.04 2.34 2.37 1xdlC1 THR 82 H 0.12 0.03 -0.08 -0.55 8.28 7.80 1xdlC1 THR 82 HA 0.22 -0.02 0.36 -0.75 4.39 4.19 1xdlC1 THR 82 HB 0.15 0.07 0.13 -0.04 4.32 4.63 1xdlC1 THR 82 HG23 0.20 0.01 -0.04 -0.04 1.22 1.36 1xdlC1 LEU 83 H 0.02 0.45 -0.27 -0.55 8.37 8.02 1xdlC1 LEU 83 HA -0.09 -0.01 0.20 -0.75 4.35 3.69 1xdlC1 LEU 83 HB2 -0.10 -0.08 -0.08 -0.04 1.64 1.34 1xdlC1 LEU 83 HB3 -0.27 0.11 -0.04 -0.04 1.64 1.40 1xdlC1 LEU 83 HG -0.31 -0.01 0.13 -0.04 1.64 1.41 1xdlC1 LEU 83 HD13 -0.11 -0.01 -0.14 -0.04 0.93 0.63 1xdlC1 LEU 83 HD23 -0.59 0.01 -0.11 -0.04 0.89 0.16 1xdlC1 TYR 84 H 0.06 0.33 -0.76 -0.55 8.29 7.37 1xdlC1 TYR 84 HA -0.04 0.14 0.89 -0.75 4.56 4.80 1xdlC1 TYR 84 HB2 -0.06 0.10 0.07 -0.04 3.06 3.14 1xdlC1 TYR 84 HB3 -0.04 -0.09 0.10 -0.04 2.98 2.90 1xdlC1 TYR 84 HD2 -0.22 0.16 -0.01 -0.04 7.15 7.04 1xdlC1 TYR 84 HE2 -0.27 -0.04 -0.05 -0.04 6.85 6.46 1xdlC1 GLN 85 H 0.12 0.51 0.19 -0.55 8.47 8.74 1xdlC1 GLN 85 HA -0.02 0.04 0.52 -0.75 4.36 4.14 1xdlC1 GLN 85 HB2 0.35 0.07 0.15 -0.04 2.15 2.68 1xdlC1 GLN 85 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 1xdlC1 GLN 85 HG2 0.09 -0.00 -0.01 -0.04 2.40 2.44 1xdlC1 GLN 85 HG3 0.16 0.07 -0.15 -0.04 2.39 2.43 1xdlC1 GLN 85 HE21 0.18 -0.08 -0.11 -0.04 6.97 6.92 1xdlC1 GLN 85 HE22 0.26 -0.00 -0.02 -0.04 7.69 7.88 1xdlC1 LYS 86 H -0.25 0.18 0.22 -0.55 8.42 8.02 1xdlC1 LYS 86 HA -0.58 0.10 1.01 -0.75 4.32 4.09 1xdlC1 LYS 86 HB2 -0.14 -0.10 0.04 -0.04 1.87 1.63 1xdlC1 LYS 86 HB3 -0.17 -0.07 -0.22 -0.04 1.79 1.30 1xdlC1 LYS 86 HG2 -0.14 -0.03 -0.40 -0.04 1.46 0.85 1xdlC1 LYS 86 HG3 -0.12 0.06 -0.39 -0.04 1.46 0.98 1xdlC1 LYS 86 HD2 -0.05 -0.11 -0.04 -0.04 1.69 1.45 1xdlC1 LYS 86 HD3 -0.06 0.17 -0.04 -0.04 1.68 1.71 1xdlC1 LYS 86 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.83 1xdlC1 LYS 86 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 1xdlC1 ASP 87 H -0.38 0.33 0.12 -0.55 8.40 7.92 1xdlC1 ASP 87 HA -0.03 0.13 0.41 -0.75 4.63 4.38 1xdlC1 ASP 87 HB2 0.09 -0.07 0.17 -0.04 2.71 2.86 1xdlC1 ASP 87 HB3 0.21 0.11 0.07 -0.04 2.70 3.05 1xdlC1 SER 88 H 0.03 0.18 0.13 -0.55 8.46 8.26 1xdlC1 SER 88 HA 0.00 0.15 0.44 -0.75 4.49 4.33 1xdlC1 SER 88 HB2 0.03 0.02 0.09 -0.04 3.95 4.04 1xdlC1 SER 88 HB3 0.03 0.04 0.16 -0.04 3.93 4.11 1xdlC1 GLN 89 H -0.01 -0.02 -0.64 -0.55 8.47 7.25 1xdlC1 GLN 89 HA -0.00 0.26 0.79 -0.75 4.36 4.65 1xdlC1 GLN 89 HB2 -0.00 -0.08 0.02 -0.04 2.15 2.05 1xdlC1 GLN 89 HB3 0.00 0.08 0.14 -0.04 2.02 2.20 1xdlC1 GLN 89 HG2 0.02 -0.13 -0.12 -0.04 2.40 2.12 1xdlC1 GLN 89 HG3 0.02 0.06 -0.02 -0.04 2.39 2.40 1xdlC1 GLN 89 HE21 0.02 0.02 -0.04 -0.04 6.97 6.93 1xdlC1 GLN 89 HE22 0.02 -0.00 -0.05 -0.04 7.69 7.62 1xdlC1 GLY 90 H -0.04 0.39 -0.29 -0.55 8.43 7.94 1xdlC1 GLY 90 HA2 -0.05 0.05 0.25 -0.51 4.01 3.76 1xdlC1 GLY 90 HA3 -0.03 0.06 0.32 -0.51 4.01 3.85 1xdlC1 LYS 91 H -0.05 -0.23 -0.98 -0.55 8.42 6.60 1xdlC1 LYS 91 HA -0.04 0.16 0.46 -0.75 4.32 4.14 1xdlC1 LYS 91 HB2 -0.01 0.10 -0.03 -0.04 1.87 1.89 1xdlC1 LYS 91 HB3 -0.02 -0.16 -0.07 -0.04 1.79 1.51 1xdlC1 LYS 91 HG2 0.01 0.03 -0.07 -0.04 1.46 1.39 1xdlC1 LYS 91 HG3 -0.01 -0.04 -0.07 -0.04 1.46 1.30 1xdlC1 LYS 91 HD2 -0.01 0.06 0.03 -0.04 1.69 1.72 1xdlC1 LYS 91 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.66 1xdlC1 LYS 91 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.92 1xdlC1 LYS 91 HE3 -0.02 -0.10 0.07 -0.04 2.99 2.90 1xdlC1 LEU 92 H -0.05 0.17 0.14 -0.55 8.37 8.09 1xdlC1 LEU 92 HA -0.19 0.30 1.08 -0.75 4.35 4.79 1xdlC1 LEU 92 HB2 -0.05 -0.00 0.19 -0.04 1.64 1.74 1xdlC1 LEU 92 HB3 -0.07 -0.08 0.06 -0.04 1.64 1.51 1xdlC1 LEU 92 HG -0.07 0.03 -0.10 -0.04 1.64 1.46 1xdlC1 LEU 92 HD13 -0.04 0.01 0.03 -0.04 0.93 0.89 1xdlC1 LEU 92 HD23 -0.10 0.10 -0.05 -0.04 0.89 0.79 1xdlC1 PHE 93 H -0.29 0.42 0.17 -0.55 8.34 8.09 1xdlC1 PHE 93 HA -0.07 0.00 0.30 -0.75 4.62 4.10 1xdlC1 PHE 93 HB2 -0.06 0.14 -0.04 -0.04 3.15 3.15 1xdlC1 PHE 93 HB3 -0.22 0.02 -0.09 -0.04 3.06 2.73 1xdlC1 PHE 93 HD2 0.12 0.08 -0.06 -0.04 7.28 7.38 1xdlC1 PHE 93 HE2 0.06 -0.08 -0.06 -0.04 7.38 7.26 1xdlC1 PHE 93 HZ -0.02 0.14 -0.11 -0.04 7.32 7.29 1xdlC1 ARG 94 H -0.01 0.15 -0.47 -0.55 8.46 7.57 1xdlC1 ARG 94 HA -0.11 0.06 0.38 -0.75 4.34 3.92 1xdlC1 ARG 94 HB2 -0.17 0.19 0.12 -0.04 1.90 2.00 1xdlC1 ARG 94 HB3 -0.11 -0.07 0.04 -0.04 1.80 1.62 1xdlC1 ARG 94 HG2 -0.09 0.06 0.01 -0.04 1.67 1.60 1xdlC1 ARG 94 HG3 -0.10 -0.05 0.09 -0.04 1.67 1.57 1xdlC1 ARG 94 HD2 -0.13 0.25 -0.11 -0.04 3.22 3.19 1xdlC1 ARG 94 HD3 -0.20 -0.14 -0.06 -0.04 3.22 2.79 1xdlC1 ASN 95 H -0.03 0.67 -0.09 -0.55 8.53 8.53 1xdlC1 ASN 95 HA -0.04 0.24 0.95 -0.75 4.76 5.16 1xdlC1 ASN 95 HB2 -0.02 -0.05 0.14 -0.04 2.88 2.91 1xdlC1 ASN 95 HB3 -0.02 -0.02 0.04 -0.04 2.79 2.75 1xdlC1 ASN 95 HD21 -0.03 0.06 0.00 -0.04 7.03 7.03 1xdlC1 ASN 95 HD22 -0.03 -0.11 0.07 -0.04 7.74 7.63 1xdlC1 ILE 96 H -0.00 0.49 0.06 -0.55 8.25 8.25 1xdlC1 ILE 96 HA 0.01 -0.01 0.36 -0.75 4.18 3.79 1xdlC1 ILE 96 HB 0.07 0.02 0.11 -0.04 1.89 2.04 1xdlC1 ILE 96 HG12 0.06 0.02 -0.04 -0.04 1.49 1.48 1xdlC1 ILE 96 HG13 0.05 -0.05 -0.25 -0.04 1.21 0.92 1xdlC1 ILE 96 HG23 0.05 0.01 -0.23 -0.04 0.93 0.72 1xdlC1 ILE 96 HD13 0.22 -0.02 -0.17 -0.04 0.88 0.88 1xdlC1 LEU 97 H -0.11 0.41 -0.28 -0.55 8.37 7.85 1xdlC1 LEU 97 HA -0.07 0.13 0.42 -0.75 4.35 4.08 1xdlC1 LEU 97 HB2 -0.17 0.07 -0.08 -0.04 1.64 1.41 1xdlC1 LEU 97 HB3 -0.13 0.05 -0.14 -0.04 1.64 1.38 1xdlC1 LEU 97 HG -0.45 -0.04 -0.02 -0.04 1.64 1.09 1xdlC1 LEU 97 HD13 -0.85 -0.02 -0.13 -0.04 0.93 -0.12 1xdlC1 LEU 97 HD23 -0.23 0.00 -0.10 -0.04 0.89 0.52 1xdlC1 LYS 98 H -0.05 0.06 -0.44 -0.55 8.42 7.44 1xdlC1 LYS 98 HA -0.02 0.14 0.45 -0.75 4.32 4.13 1xdlC1 LYS 98 HB2 -0.03 -0.03 0.26 -0.04 1.87 2.03 1xdlC1 LYS 98 HB3 -0.02 -0.06 0.07 -0.04 1.79 1.74 1xdlC1 LYS 98 HG2 -0.02 -0.03 0.14 -0.04 1.46 1.51 1xdlC1 LYS 98 HG3 -0.04 0.07 0.18 -0.04 1.46 1.63 1xdlC1 LYS 98 HD2 -0.04 0.25 0.18 -0.04 1.69 2.03 1xdlC1 LYS 98 HD3 -0.02 -0.14 0.11 -0.04 1.68 1.58 1xdlC1 LYS 98 HE2 -0.02 0.27 0.24 -0.04 2.99 3.43 1xdlC1 LYS 98 HE3 -0.02 -0.04 0.10 -0.04 2.99 2.99 1xdlC1 GLU 99 H -0.02 0.46 -0.27 -0.55 8.60 8.23 1xdlC1 GLU 99 HA -0.00 0.06 0.57 -0.75 4.29 4.16 1xdlC1 GLU 99 HB2 0.00 0.07 0.14 -0.04 2.09 2.26 1xdlC1 GLU 99 HB3 0.00 -0.08 0.04 -0.04 1.99 1.91 1xdlC1 GLU 99 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.23 1xdlC1 GLU 99 HG3 -0.01 0.49 0.06 -0.04 2.34 2.84 1xdlC1 LYS 100 H -0.00 0.46 -0.04 -0.55 8.42 8.28 1xdlC1 LYS 100 HA 0.01 -0.05 0.41 -0.75 4.32 3.94 1xdlC1 LYS 100 HB2 0.02 -0.08 0.16 -0.04 1.87 1.93 1xdlC1 LYS 100 HB3 -0.00 0.08 0.20 -0.04 1.79 2.02 1xdlC1 LYS 100 HG2 0.03 0.05 0.09 -0.04 1.46 1.59 1xdlC1 LYS 100 HG3 0.03 -0.17 0.12 -0.04 1.46 1.40 1xdlC1 LYS 100 HD2 0.04 0.06 -0.01 -0.04 1.69 1.74 1xdlC1 LYS 100 HD3 0.07 0.07 -0.09 -0.04 1.68 1.69 1xdlC1 LYS 100 HE2 0.04 -0.32 0.03 -0.04 2.99 2.70 1xdlC1 LYS 100 HE3 0.04 -0.03 0.02 -0.04 2.99 2.98 1xdlC1 GLY 101 H 0.00 0.38 -1.09 -0.55 8.43 7.17 1xdlC1 GLY 101 HA2 -0.00 0.01 0.24 -0.51 4.01 3.75 1xdlC1 GLY 101 HA3 0.00 -0.06 0.34 -0.51 4.01 3.78 1xdlC1 ILE 102 H -0.01 0.51 -0.04 -0.55 8.25 8.16 1xdlC1 ILE 102 HA 0.00 0.21 0.64 -0.75 4.18 4.28 1xdlC1 ILE 102 HB -0.04 -0.08 -0.12 -0.04 1.89 1.61 1xdlC1 ILE 102 HG12 0.03 0.31 -0.03 -0.04 1.49 1.75 1xdlC1 ILE 102 HG13 0.02 0.29 -0.45 -0.04 1.21 1.03 1xdlC1 ILE 102 HG23 -0.00 -0.07 -0.46 -0.04 0.93 0.36 1xdlC1 ILE 102 HD13 0.06 -0.09 -0.15 -0.04 0.88 0.66 1xdlC1 VAL 103 H 0.01 0.58 -0.13 -0.55 8.24 8.15 1xdlC1 VAL 103 HA 0.04 0.12 0.64 -0.75 4.13 4.18 1xdlC1 VAL 103 HB 0.04 0.00 0.19 -0.04 2.12 2.31 1xdlC1 VAL 103 HG13 0.22 -0.01 -0.11 -0.04 0.97 1.04 1xdlC1 VAL 103 HG23 0.01 0.05 -0.01 -0.04 0.95 0.96 1xdlC1 VAL 104 H 0.05 0.23 0.23 -0.55 8.24 8.19 1xdlC1 VAL 104 HA -0.00 0.11 0.58 -0.75 4.13 4.06 1xdlC1 VAL 104 HB -0.07 -0.06 0.09 -0.04 2.12 2.04 1xdlC1 VAL 104 HG13 -0.12 -0.01 -0.05 -0.04 0.97 0.75 1xdlC1 VAL 104 HG23 -0.04 0.02 0.17 -0.04 0.95 1.06 1xdlC1 GLY 105 H -0.10 0.65 0.35 -0.55 8.43 8.79 1xdlC1 GLY 105 HA2 -1.22 0.42 0.95 -0.51 4.01 3.65 1xdlC1 GLY 105 HA3 -0.77 -0.11 0.19 -0.51 4.01 2.81 1xdlC1 ILE 106 H -0.48 0.32 0.23 -0.55 8.25 7.77 1xdlC1 ILE 106 HA -0.20 0.21 1.02 -0.75 4.18 4.46 1xdlC1 ILE 106 HB -0.38 0.08 -0.16 -0.04 1.89 1.39 1xdlC1 ILE 106 HG12 -2.11 0.02 -0.11 -0.04 1.49 -0.75 1xdlC1 ILE 106 HG13 -0.68 -0.03 -0.46 -0.04 1.21 -0.01 1xdlC1 ILE 106 HG23 -0.40 0.02 0.07 -0.04 0.93 0.58 1xdlC1 ILE 106 HD13 -0.13 0.01 -0.12 -0.04 0.88 0.59 1xdlC1 LYS 107 H -0.03 0.91 0.27 -0.55 8.42 9.00 1xdlC1 LYS 107 HA -0.01 -0.10 0.37 -0.75 4.32 3.83 1xdlC1 LYS 107 HB2 0.04 -0.01 0.03 -0.04 1.87 1.89 1xdlC1 LYS 107 HB3 0.17 -0.04 0.26 -0.04 1.79 2.13 1xdlC1 LYS 107 HG2 0.04 -0.01 -0.31 -0.04 1.46 1.14 1xdlC1 LYS 107 HG3 -0.02 -0.06 -0.06 -0.04 1.46 1.28 1xdlC1 LYS 107 HD2 -0.04 0.07 -0.02 -0.04 1.69 1.66 1xdlC1 LYS 107 HD3 0.05 -0.07 -0.01 -0.04 1.68 1.60 1xdlC1 LYS 107 HE2 -0.08 0.22 -0.03 -0.04 2.99 3.06 1xdlC1 LYS 107 HE3 -0.09 -0.05 -0.04 -0.04 2.99 2.78 1xdlC1 LEU 108 H 0.03 0.14 0.22 -0.55 8.37 8.22 1xdlC1 LEU 108 HA 0.08 0.15 0.61 -0.75 4.35 4.44 1xdlC1 LEU 108 HB2 0.31 0.20 0.16 -0.04 1.64 2.27 1xdlC1 LEU 108 HB3 0.37 -0.05 0.05 -0.04 1.64 1.96 1xdlC1 LEU 108 HG 0.08 0.07 0.14 -0.04 1.64 1.90 1xdlC1 LEU 108 HD13 0.26 -0.00 -0.05 -0.04 0.93 1.10 1xdlC1 LEU 108 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.69 1xdlC1 ASP 109 H -0.08 -0.00 -0.18 -0.55 8.40 7.60 1xdlC1 ASP 109 HA -0.34 0.17 0.23 -0.75 4.63 3.95 1xdlC1 ASP 109 HB2 -0.16 -0.03 0.03 -0.04 2.71 2.51 1xdlC1 ASP 109 HB3 -0.25 0.05 0.08 -0.04 2.70 2.55 1xdlC1 PRO 114 HA -0.01 0.02 0.38 -0.51 4.44 4.32 1xdlC1 PRO 114 HB2 -0.01 0.00 -0.09 -0.04 2.28 2.14 1xdlC1 PRO 114 HB3 -0.01 0.00 0.07 -0.04 2.02 2.03 1xdlC1 PRO 114 HG2 -0.00 -0.03 0.08 -0.04 2.03 2.04 1xdlC1 PRO 114 HG3 -0.01 -0.00 0.03 -0.04 2.03 2.01 1xdlC1 PRO 114 HD2 -0.00 -0.02 0.05 -0.04 3.68 3.66 1xdlC1 PRO 114 HD3 -0.01 0.00 0.07 -0.04 3.65 3.67 1xdlC1 LEU 115 H -0.01 0.19 -0.25 -0.55 8.37 7.76 1xdlC1 LEU 115 HA 0.00 0.09 0.52 -0.75 4.35 4.21 1xdlC1 LEU 115 HB2 -0.00 -0.05 -0.13 -0.04 1.64 1.41 1xdlC1 LEU 115 HB3 -0.00 -0.05 -0.14 -0.04 1.64 1.40 1xdlC1 LEU 115 HG 0.01 0.05 -0.07 -0.04 1.64 1.59 1xdlC1 LEU 115 HD13 0.01 0.02 -0.18 -0.04 0.93 0.74 1xdlC1 LEU 115 HD23 0.00 0.03 -0.13 -0.04 0.89 0.75 1xdlC1 ALA 116 H 0.00 0.17 0.17 -0.55 8.40 8.19 1xdlC1 ALA 116 HA -0.00 0.15 0.75 -0.75 4.34 4.48 1xdlC1 ALA 116 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 1xdlC1 GLY 117 H -0.00 0.23 0.18 -0.55 8.43 8.29 1xdlC1 GLY 117 HA2 -0.00 0.03 0.33 -0.51 4.01 3.87 1xdlC1 GLY 117 HA3 0.00 0.10 0.53 -0.51 4.01 4.13 1xdlC1 THR 118 H -0.00 -0.08 -0.61 -0.55 8.28 7.04 1xdlC1 THR 118 HA -0.00 0.16 0.54 -0.75 4.39 4.33 1xdlC1 THR 118 HB -0.00 0.08 -0.63 -0.04 4.32 3.73 1xdlC1 THR 118 HG23 -0.01 -0.06 -0.30 -0.04 1.22 0.81 1xdlC1 ASN 119 H -0.01 0.21 -0.06 -0.55 8.53 8.13 1xdlC1 ASN 119 HA -0.01 0.16 0.83 -0.75 4.76 4.98 1xdlC1 ASN 119 HB2 -0.01 0.02 0.01 -0.04 2.88 2.86 1xdlC1 ASN 119 HB3 -0.01 0.05 0.09 -0.04 2.79 2.88 1xdlC1 ASN 119 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.91 1xdlC1 ASN 119 HD22 -0.02 0.03 -0.02 -0.04 7.74 7.69 1xdlC1 LYS 120 H -0.01 0.28 -0.14 -0.55 8.42 8.00 1xdlC1 LYS 120 HA -0.01 0.05 0.34 -0.75 4.32 3.94 1xdlC1 LYS 120 HB2 -0.02 0.11 0.04 -0.04 1.87 1.97 1xdlC1 LYS 120 HB3 -0.02 -0.01 0.12 -0.04 1.79 1.85 1xdlC1 LYS 120 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 1xdlC1 LYS 120 HG3 -0.01 -0.09 -0.18 -0.04 1.46 1.13 1xdlC1 LYS 120 HD2 -0.01 0.03 -0.08 -0.04 1.69 1.59 1xdlC1 LYS 120 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 1xdlC1 LYS 120 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1xdlC1 LYS 120 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1xdlC1 GLU 121 H -0.01 0.12 -0.09 -0.55 8.60 8.07 1xdlC1 GLU 121 HA -0.02 0.24 0.80 -0.75 4.29 4.56 1xdlC1 GLU 121 HB2 -0.01 -0.04 0.00 -0.04 2.09 2.00 1xdlC1 GLU 121 HB3 -0.02 -0.05 0.21 -0.04 1.99 2.09 1xdlC1 GLU 121 HG2 -0.02 0.09 -0.04 -0.04 2.34 2.33 1xdlC1 GLU 121 HG3 -0.02 0.02 -0.40 -0.04 2.34 1.90 1xdlC1 THR 122 H -0.02 0.26 0.19 -0.55 8.28 8.17 1xdlC1 THR 122 HA -0.01 -0.17 0.53 -0.75 4.39 3.98 1xdlC1 THR 122 HB -0.04 -0.12 0.23 -0.04 4.32 4.35 1xdlC1 THR 122 HG23 -0.03 0.06 -0.02 -0.04 1.22 1.19 1xdlC1 THR 123 H -0.02 0.43 0.20 -0.55 8.28 8.34 1xdlC1 THR 123 HA 0.02 0.07 0.54 -0.75 4.39 4.26 1xdlC1 THR 123 HB 0.03 0.00 -0.11 -0.04 4.32 4.20 1xdlC1 THR 123 HG23 0.09 0.03 -0.09 -0.04 1.22 1.21 1xdlC1 ILE 124 H 0.06 0.17 0.07 -0.55 8.25 8.00 1xdlC1 ILE 124 HA -0.25 0.13 0.70 -0.75 4.18 3.99 1xdlC1 ILE 124 HB -0.18 -0.02 0.03 -0.04 1.89 1.68 1xdlC1 ILE 124 HG12 -0.07 -0.05 -0.10 -0.04 1.49 1.22 1xdlC1 ILE 124 HG13 -0.47 0.04 -0.72 -0.04 1.21 0.02 1xdlC1 ILE 124 HG23 -1.69 -0.00 -0.10 -0.04 0.93 -0.91 1xdlC1 ILE 124 HD13 -0.19 -0.09 -0.30 -0.04 0.88 0.27 1xdlC1 GLN 125 H -0.12 0.21 0.27 -0.55 8.47 8.29 1xdlC1 GLN 125 HA 0.20 0.11 0.90 -0.75 4.36 4.81 1xdlC1 GLN 125 HB2 0.07 -0.05 0.08 -0.04 2.15 2.22 1xdlC1 GLN 125 HB3 0.04 0.05 0.02 -0.04 2.02 2.08 1xdlC1 GLN 125 HG2 -0.04 0.03 0.19 -0.04 2.40 2.55 1xdlC1 GLN 125 HG3 -0.01 0.01 -0.05 -0.04 2.39 2.30 1xdlC1 GLN 125 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1xdlC1 GLN 125 HE22 0.00 -0.00 -0.05 -0.04 7.69 7.60 1xdlC1 GLY 126 H 0.24 -0.06 0.25 -0.55 8.43 8.31 1xdlC1 GLY 126 HA2 0.16 0.08 0.33 -0.51 4.01 4.07 1xdlC1 GLY 126 HA3 0.29 0.28 0.77 -0.51 4.01 4.84 1xdlC1 LEU 127 H 0.31 -0.00 0.17 -0.55 8.37 8.31 1xdlC1 LEU 127 HA 0.01 0.11 0.36 -0.75 4.35 4.08 1xdlC1 LEU 127 HB2 0.08 -0.00 0.06 -0.04 1.64 1.75 1xdlC1 LEU 127 HB3 -0.01 0.06 0.14 -0.04 1.64 1.78 1xdlC1 LEU 127 HG -0.26 0.01 -0.00 -0.04 1.64 1.35 1xdlC1 LEU 127 HD13 0.45 -0.02 0.11 -0.04 0.93 1.43 1xdlC1 LEU 127 HD23 0.00 0.02 0.05 -0.04 0.89 0.92 1xdlC1 ASP 128 H 0.12 -0.06 -0.90 -0.55 8.40 7.01 1xdlC1 ASP 128 HA 0.05 0.12 0.71 -0.75 4.63 4.75 1xdlC1 ASP 128 HB2 0.07 0.02 0.08 -0.04 2.71 2.83 1xdlC1 ASP 128 HB3 0.04 0.07 -0.01 -0.04 2.70 2.76 1xdlC1 GLY 129 H 0.03 0.22 0.18 -0.55 8.43 8.31 1xdlC1 GLY 129 HA2 0.03 0.03 0.29 -0.51 4.01 3.85 1xdlC1 GLY 129 HA3 0.04 0.14 0.42 -0.51 4.01 4.10 1xdlC1 LEU 130 H 0.06 0.16 -0.60 -0.55 8.37 7.44 1xdlC1 LEU 130 HA 0.13 0.15 0.41 -0.75 4.35 4.29 1xdlC1 LEU 130 HB2 0.10 0.24 0.05 -0.04 1.64 1.99 1xdlC1 LEU 130 HB3 0.02 -0.06 0.07 -0.04 1.64 1.63 1xdlC1 LEU 130 HG 0.11 -0.04 -0.17 -0.04 1.64 1.50 1xdlC1 LEU 130 HD13 0.30 0.02 -0.02 -0.04 0.93 1.19 1xdlC1 LEU 130 HD23 -0.06 0.00 -0.10 -0.04 0.89 0.69 1xdlC1 SER 131 H 0.02 0.17 -0.06 -0.55 8.46 8.04 1xdlC1 SER 131 HA 0.02 0.06 0.21 -0.75 4.49 4.03 1xdlC1 SER 131 HB2 -0.02 0.06 0.08 -0.04 3.95 4.03 1xdlC1 SER 131 HB3 -0.00 -0.04 0.00 -0.04 3.93 3.85 1xdlC1 GLU 132 H 0.03 0.10 -0.94 -0.55 8.60 7.25 1xdlC1 GLU 132 HA 0.01 0.18 0.72 -0.75 4.29 4.44 1xdlC1 GLU 132 HB2 0.02 0.09 0.05 -0.04 2.09 2.20 1xdlC1 GLU 132 HB3 0.00 0.03 -0.01 -0.04 1.99 1.96 1xdlC1 GLU 132 HG2 0.00 0.04 -0.03 -0.04 2.34 2.32 1xdlC1 GLU 132 HG3 0.01 -0.01 -0.21 -0.04 2.34 2.08 1xdlC1 ARG 133 H 0.06 0.26 0.08 -0.55 8.46 8.30 1xdlC1 ARG 133 HA 0.01 0.01 0.43 -0.75 4.34 4.02 1xdlC1 ARG 133 HB2 0.09 0.15 0.25 -0.04 1.90 2.35 1xdlC1 ARG 133 HB3 0.16 0.04 0.31 -0.04 1.80 2.27 1xdlC1 ARG 133 HG2 0.39 -0.03 -0.02 -0.04 1.67 1.98 1xdlC1 ARG 133 HG3 0.11 -0.04 0.08 -0.04 1.67 1.78 1xdlC1 ARG 133 HD2 0.15 0.03 0.02 -0.04 3.22 3.38 1xdlC1 ARG 133 HD3 0.25 -0.01 0.03 -0.04 3.22 3.44 1xdlC1 CYS 134 H 0.12 0.64 -0.03 -0.55 8.50 8.68 1xdlC1 CYS 134 HA 0.37 0.05 0.45 -0.75 4.58 4.71 1xdlC1 CYS 134 HB2 0.07 -0.08 -0.03 -0.04 2.97 2.89 1xdlC1 CYS 134 HB3 0.08 0.12 -0.10 -0.04 2.97 3.03 1xdlC1 ALA 135 H 0.05 0.21 -0.23 -0.55 8.40 7.88 1xdlC1 ALA 135 HA 0.03 0.05 0.26 -0.75 4.34 3.92 1xdlC1 ALA 135 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 1xdlC1 GLN 136 H 0.00 0.09 -1.35 -0.55 8.47 6.67 1xdlC1 GLN 136 HA -0.04 0.00 0.45 -0.75 4.36 4.02 1xdlC1 GLN 136 HB2 -0.10 -0.03 0.06 -0.04 2.15 2.04 1xdlC1 GLN 136 HB3 -0.23 0.32 0.16 -0.04 2.02 2.23 1xdlC1 GLN 136 HG2 -0.30 -0.07 -0.00 -0.04 2.40 1.98 1xdlC1 GLN 136 HG3 -0.32 0.01 -0.26 -0.04 2.39 1.78 1xdlC1 GLN 136 HE21 -0.03 -0.02 -0.05 -0.04 6.97 6.83 1xdlC1 GLN 136 HE22 -0.07 -0.02 -0.07 -0.04 7.69 7.49 1xdlC1 TYR 137 H -0.10 0.33 0.19 -0.55 8.29 8.16 1xdlC1 TYR 137 HA 0.02 -0.03 0.33 -0.75 4.56 4.13 1xdlC1 TYR 137 HB2 0.02 0.04 0.13 -0.04 3.06 3.20 1xdlC1 TYR 137 HB3 -0.02 -0.06 -0.04 -0.04 2.98 2.82 1xdlC1 TYR 137 HD2 0.04 0.01 0.03 -0.04 7.15 7.18 1xdlC1 TYR 137 HE2 0.10 -0.07 -0.06 -0.04 6.85 6.79 1xdlC1 LYS 138 H 0.13 0.35 -0.40 -0.55 8.42 7.94 1xdlC1 LYS 138 HA 0.05 0.47 0.41 -0.75 4.32 4.49 1xdlC1 LYS 138 HB2 0.05 0.04 -0.09 -0.04 1.87 1.83 1xdlC1 LYS 138 HB3 0.04 -0.03 -0.06 -0.04 1.79 1.69 1xdlC1 LYS 138 HG2 0.02 -0.05 -0.28 -0.04 1.46 1.10 1xdlC1 LYS 138 HG3 0.02 -0.09 -0.33 -0.04 1.46 1.02 1xdlC1 LYS 138 HD2 0.02 0.19 0.20 -0.04 1.69 2.07 1xdlC1 LYS 138 HD3 0.03 0.10 -0.14 -0.04 1.68 1.63 1xdlC1 LYS 138 HE2 0.01 -0.10 -0.03 -0.04 2.99 2.83 1xdlC1 LYS 138 HE3 0.01 -0.13 -0.04 -0.04 2.99 2.79 1xdlC1 LYS 139 H 0.03 0.43 -0.25 -0.55 8.42 8.07 1xdlC1 LYS 139 HA 0.01 0.06 0.56 -0.75 4.32 4.19 1xdlC1 LYS 139 HB2 0.01 0.00 0.14 -0.04 1.87 1.98 1xdlC1 LYS 139 HB3 0.00 0.08 0.13 -0.04 1.79 1.96 1xdlC1 LYS 139 HG2 0.00 -0.03 0.16 -0.04 1.46 1.54 1xdlC1 LYS 139 HG3 0.00 -0.02 0.12 -0.04 1.46 1.52 1xdlC1 LYS 139 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.69 1xdlC1 LYS 139 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.65 1xdlC1 LYS 139 HE2 -0.00 -0.02 0.04 -0.04 2.99 2.96 1xdlC1 LYS 139 HE3 -0.00 0.00 0.03 -0.04 2.99 2.98 1xdlC1 ASP 140 H 0.04 0.52 -0.54 -0.55 8.40 7.87 1xdlC1 ASP 140 HA 0.01 0.13 0.94 -0.75 4.63 4.96 1xdlC1 ASP 140 HB2 0.05 0.01 0.05 -0.04 2.71 2.78 1xdlC1 ASP 140 HB3 -0.01 -0.06 0.04 -0.04 2.70 2.63 1xdlC1 GLY 141 H 0.01 0.38 -0.01 -0.55 8.43 8.27 1xdlC1 GLY 141 HA2 -0.01 0.00 0.26 -0.51 4.01 3.75 1xdlC1 GLY 141 HA3 -0.03 0.14 0.91 -0.51 4.01 4.52 1xdlC1 VAL 142 H 0.02 0.44 0.16 -0.55 8.24 8.31 1xdlC1 VAL 142 HA -0.06 0.13 0.70 -0.75 4.13 4.14 1xdlC1 VAL 142 HB 0.02 -0.08 -0.30 -0.04 2.12 1.72 1xdlC1 VAL 142 HG13 -0.23 -0.03 -0.18 -0.04 0.97 0.48 1xdlC1 VAL 142 HG23 0.02 0.02 -0.16 -0.04 0.95 0.79 1xdlC1 ASP 143 H 0.00 0.26 0.30 -0.55 8.40 8.42 1xdlC1 ASP 143 HA 0.04 0.30 1.00 -0.75 4.63 5.20 1xdlC1 ASP 143 HB2 0.10 -0.04 0.05 -0.04 2.71 2.79 1xdlC1 ASP 143 HB3 0.07 0.02 0.08 -0.04 2.70 2.83 1xdlC1 PHE 144 H -0.05 0.27 0.28 -0.55 8.34 8.29 1xdlC1 PHE 144 HA 0.01 -0.17 0.97 -0.75 4.62 4.68 1xdlC1 PHE 144 HB2 0.01 0.06 -0.03 -0.04 3.15 3.15 1xdlC1 PHE 144 HB3 -0.00 0.05 -0.21 -0.04 3.06 2.87 1xdlC1 PHE 144 HD2 0.00 0.07 -0.31 -0.04 7.28 7.01 1xdlC1 PHE 144 HE2 -0.01 0.04 -0.40 -0.04 7.38 6.96 1xdlC1 PHE 144 HZ -0.01 -0.12 -0.36 -0.04 7.32 6.78 1xdlC1 GLY 145 H 0.14 1.25 0.37 -0.55 8.43 9.64 1xdlC1 GLY 145 HA2 -0.28 -0.05 0.98 -0.51 4.01 4.15 1xdlC1 GLY 145 HA3 0.00 0.04 0.29 -0.51 4.01 3.83 1xdlC1 LYS 146 H 0.02 0.25 0.15 -0.55 8.42 8.28 1xdlC1 LYS 146 HA 0.19 0.27 0.86 -0.75 4.32 4.89 1xdlC1 LYS 146 HB2 0.09 0.08 -0.11 -0.04 1.87 1.88 1xdlC1 LYS 146 HB3 0.02 -0.13 -0.01 -0.04 1.79 1.63 1xdlC1 LYS 146 HG2 -0.01 0.02 -0.06 -0.04 1.46 1.37 1xdlC1 LYS 146 HG3 0.04 0.18 -0.00 -0.04 1.46 1.63 1xdlC1 LYS 146 HD2 0.02 0.03 -0.10 -0.04 1.69 1.60 1xdlC1 LYS 146 HD3 -0.02 -0.15 -0.06 -0.04 1.68 1.41 1xdlC1 LYS 146 HE2 -0.10 -0.08 -0.06 -0.04 2.99 2.72 1xdlC1 LYS 146 HE3 -0.03 0.12 -0.08 -0.04 2.99 2.96 1xdlC1 TRP 147 H 0.03 0.35 0.08 -0.55 7.97 7.87 1xdlC1 TRP 147 HA -0.32 -0.10 0.39 -0.75 4.62 3.84 1xdlC1 TRP 147 HB2 -1.73 0.26 -0.04 -0.04 3.23 1.69 1xdlC1 TRP 147 HB3 -1.67 0.02 -0.13 -0.04 3.23 1.42 1xdlC1 TRP 147 HD1 -0.28 -0.01 -0.27 -0.04 7.22 6.61 1xdlC1 TRP 147 HE1 -0.08 -0.04 -0.15 -0.04 10.20 9.89 1xdlC1 TRP 147 HE3 -0.21 0.08 -0.06 -0.04 7.59 7.35 1xdlC1 TRP 147 HZ2 -0.01 0.32 -0.11 -0.04 7.44 7.60 1xdlC1 TRP 147 HZ3 0.02 0.08 -0.27 -0.04 7.13 6.92 1xdlC1 TRP 147 HH2 0.02 -0.28 -0.58 -0.04 7.19 6.30 1xdlC1 ARG 148 H -0.55 0.11 0.12 -0.55 8.46 7.59 1xdlC1 ARG 148 HA -0.08 0.22 1.12 -0.75 4.34 4.85 1xdlC1 ARG 148 HB2 -0.06 0.08 0.01 -0.04 1.90 1.89 1xdlC1 ARG 148 HB3 -0.14 -0.16 0.05 -0.04 1.80 1.50 1xdlC1 ARG 148 HG2 -0.11 0.10 -0.58 -0.04 1.67 1.04 1xdlC1 ARG 148 HG3 -0.05 0.20 0.13 -0.04 1.67 1.91 1xdlC1 ARG 148 HD2 -0.05 -0.02 -0.01 -0.04 3.22 3.10 1xdlC1 ARG 148 HD3 -0.10 -0.13 -0.01 -0.04 3.22 2.94 1xdlC1 PRO 149 HA -0.10 0.02 0.47 -0.51 4.44 4.32 1xdlC1 PRO 149 HB2 -0.01 -0.01 0.00 -0.04 2.28 2.21 1xdlC1 PRO 149 HB3 0.02 -0.00 0.05 -0.04 2.02 2.04 1xdlC1 PRO 149 HG2 -0.01 0.05 -0.09 -0.04 2.03 1.94 1xdlC1 PRO 149 HG3 0.02 0.07 -0.10 -0.04 2.03 1.98 1xdlC1 PRO 149 HD2 -0.00 0.18 0.07 -0.04 3.68 3.89 1xdlC1 PRO 149 HD3 0.08 0.10 -0.02 -0.04 3.65 3.76 1xdlC1 VAL 150 H -0.05 0.08 -0.05 -0.55 8.24 7.67 1xdlC1 VAL 150 HA -0.04 0.33 0.70 -0.75 4.13 4.37 1xdlC1 VAL 150 HB -0.05 -0.07 0.06 -0.04 2.12 2.01 1xdlC1 VAL 150 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.78 1xdlC1 VAL 150 HG23 -0.07 0.00 -0.31 -0.04 0.95 0.53 1xdlC1 LEU 151 H -0.03 0.47 0.04 -0.55 8.37 8.31 1xdlC1 LEU 151 HA -0.03 0.01 0.75 -0.75 4.35 4.33 1xdlC1 LEU 151 HB2 -0.03 0.08 0.19 -0.04 1.64 1.83 1xdlC1 LEU 151 HB3 -0.03 -0.04 0.09 -0.04 1.64 1.61 1xdlC1 LEU 151 HG -0.02 -0.13 -0.10 -0.04 1.64 1.35 1xdlC1 LEU 151 HD13 -0.02 0.06 -0.12 -0.04 0.93 0.81 1xdlC1 LEU 151 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 1xdlC1 ARG 152 H -0.04 0.16 0.13 -0.55 8.46 8.16 1xdlC1 ARG 152 HA -0.05 0.04 0.51 -0.75 4.34 4.09 1xdlC1 ARG 152 HB2 -0.05 0.03 -0.02 -0.04 1.90 1.83 1xdlC1 ARG 152 HB3 -0.03 -0.02 0.05 -0.04 1.80 1.75 1xdlC1 ARG 152 HG2 -0.04 -0.00 0.19 -0.04 1.67 1.78 1xdlC1 ARG 152 HG3 -0.04 -0.03 -0.02 -0.04 1.67 1.54 1xdlC1 ARG 152 HD2 -0.03 -0.08 0.05 -0.04 3.22 3.12 1xdlC1 ARG 152 HD3 -0.03 0.33 0.17 -0.04 3.22 3.66 1xdlC1 ILE 153 H -0.10 0.16 0.08 -0.55 8.25 7.84 1xdlC1 ILE 153 HA -0.17 0.35 1.09 -0.75 4.18 4.70 1xdlC1 ILE 153 HB -0.49 0.06 0.23 -0.04 1.89 1.64 1xdlC1 ILE 153 HG12 -0.26 0.05 -0.02 -0.04 1.49 1.22 1xdlC1 ILE 153 HG13 -0.25 0.01 -0.20 -0.04 1.21 0.73 1xdlC1 ILE 153 HG23 -0.66 -0.02 -0.04 -0.04 0.93 0.17 1xdlC1 ILE 153 HD13 -0.63 -0.01 -0.02 -0.04 0.88 0.18 1xdlC1 ALA 154 H -0.09 0.80 0.18 -0.55 8.40 8.75 1xdlC1 ALA 154 HA -0.06 0.16 0.66 -0.75 4.34 4.35 1xdlC1 ALA 154 HB3 -0.03 -0.02 -0.02 -0.04 1.41 1.29 1xdlC1 ASP 155 H -0.02 0.14 0.12 -0.55 8.40 8.10 1xdlC1 ASP 155 HA -0.00 0.02 0.44 -0.75 4.63 4.33 1xdlC1 ASP 155 HB2 -0.00 0.02 0.15 -0.04 2.71 2.84 1xdlC1 ASP 155 HB3 -0.01 0.00 0.18 -0.04 2.70 2.83 1xdlC1 GLN 156 H -0.00 0.16 0.28 -0.55 8.47 8.36 1xdlC1 GLN 156 HA -0.01 0.00 0.37 -0.75 4.36 3.98 1xdlC1 GLN 156 HB2 -0.01 0.19 -0.04 -0.04 2.15 2.25 1xdlC1 GLN 156 HB3 -0.00 -0.06 0.23 -0.04 2.02 2.15 1xdlC1 GLN 156 HG2 0.00 -0.00 0.05 -0.04 2.40 2.41 1xdlC1 GLN 156 HG3 0.00 -0.08 -0.09 -0.04 2.39 2.18 1xdlC1 GLN 156 HE21 0.00 -0.00 -0.04 -0.04 6.97 6.89 1xdlC1 GLN 156 HE22 0.00 -0.03 -0.07 -0.04 7.69 7.55 1xdlC1 CYS 157 H -0.03 0.47 -0.55 -0.55 8.50 7.84 1xdlC1 CYS 157 HA -0.03 -0.01 0.72 -0.75 4.58 4.51 1xdlC1 CYS 157 HB2 -0.04 -0.12 -0.19 -0.04 2.97 2.58 1xdlC1 CYS 157 HB3 -0.04 -0.02 -0.11 -0.04 2.97 2.76 1xdlC1 PRO 158 HA -0.04 -0.00 0.32 -0.51 4.44 4.22 1xdlC1 PRO 158 HB2 -0.05 0.02 -0.03 -0.04 2.28 2.18 1xdlC1 PRO 158 HB3 -0.04 -0.09 0.15 -0.04 2.02 2.00 1xdlC1 PRO 158 HG2 -0.07 0.02 0.04 -0.04 2.03 1.98 1xdlC1 PRO 158 HG3 -0.06 0.05 0.00 -0.04 2.03 1.99 1xdlC1 PRO 158 HD2 -0.08 -0.01 0.16 -0.04 3.68 3.71 1xdlC1 PRO 158 HD3 -0.10 0.36 0.60 -0.04 3.65 4.46 1xdlC1 SER 159 H -0.02 0.17 0.25 -0.55 8.46 8.31 1xdlC1 SER 159 HA -0.01 0.26 0.66 -0.75 4.49 4.63 1xdlC1 SER 159 HB2 -0.01 0.05 0.17 -0.04 3.95 4.12 1xdlC1 SER 159 HB3 -0.01 0.29 -0.08 -0.04 3.93 4.09 1xdlC1 SER 160 H -0.00 0.26 0.15 -0.55 8.46 8.32 1xdlC1 SER 160 HA 0.00 0.12 0.39 -0.75 4.49 4.25 1xdlC1 SER 160 HB2 0.01 -0.09 0.17 -0.04 3.95 4.00 1xdlC1 SER 160 HB3 0.01 0.09 0.07 -0.04 3.93 4.05 1xdlC1 LEU 161 H 0.00 0.14 -0.03 -0.55 8.37 7.93 1xdlC1 LEU 161 HA 0.01 0.09 0.28 -0.75 4.35 3.97 1xdlC1 LEU 161 HB2 0.01 0.05 0.07 -0.04 1.64 1.73 1xdlC1 LEU 161 HB3 0.00 -0.04 0.03 -0.04 1.64 1.58 1xdlC1 LEU 161 HG 0.01 -0.01 -0.31 -0.04 1.64 1.29 1xdlC1 LEU 161 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 1xdlC1 LEU 161 HD23 0.01 0.02 -0.06 -0.04 0.89 0.81 1xdlC1 ALA 162 H -0.00 -0.04 -0.50 -0.55 8.40 7.31 1xdlC1 ALA 162 HA -0.00 0.06 0.40 -0.75 4.34 4.05 1xdlC1 ALA 162 HB3 -0.01 -0.06 0.16 -0.04 1.41 1.46 1xdlC1 ILE 163 H -0.01 0.75 0.13 -0.55 8.25 8.57 1xdlC1 ILE 163 HA -0.01 -0.00 0.43 -0.75 4.18 3.85 1xdlC1 ILE 163 HB -0.01 0.05 0.23 -0.04 1.89 2.12 1xdlC1 ILE 163 HG12 -0.02 -0.01 0.06 -0.04 1.49 1.48 1xdlC1 ILE 163 HG13 -0.02 -0.11 0.17 -0.04 1.21 1.21 1xdlC1 ILE 163 HG23 -0.00 0.01 -0.06 -0.04 0.93 0.83 1xdlC1 ILE 163 HD13 -0.03 0.01 -0.08 -0.04 0.88 0.74 1xdlC1 GLN 164 H 0.01 0.49 0.11 -0.55 8.47 8.53 1xdlC1 GLN 164 HA 0.02 -0.00 0.28 -0.75 4.36 3.90 1xdlC1 GLN 164 HB2 0.03 0.00 0.06 -0.04 2.15 2.20 1xdlC1 GLN 164 HB3 0.02 -0.00 0.10 -0.04 2.02 2.09 1xdlC1 GLN 164 HG2 0.01 0.22 -0.16 -0.04 2.40 2.43 1xdlC1 GLN 164 HG3 0.02 0.05 -0.26 -0.04 2.39 2.16 1xdlC1 GLN 164 HE21 0.02 0.00 -0.06 -0.04 6.97 6.88 1xdlC1 GLN 164 HE22 0.02 0.02 -0.11 -0.04 7.69 7.58 1xdlC1 GLU 165 H 0.02 0.39 -0.64 -0.55 8.60 7.82 1xdlC1 GLU 165 HA 0.04 0.02 0.49 -0.75 4.29 4.08 1xdlC1 GLU 165 HB2 0.02 0.44 0.24 -0.04 2.09 2.75 1xdlC1 GLU 165 HB3 0.02 -0.05 0.26 -0.04 1.99 2.19 1xdlC1 GLU 165 HG2 0.03 -0.04 -0.01 -0.04 2.34 2.27 1xdlC1 GLU 165 HG3 0.04 -0.07 -0.06 -0.04 2.34 2.21 1xdlC1 ASN 166 H 0.02 0.59 0.23 -0.55 8.53 8.83 1xdlC1 ASN 166 HA 0.07 -0.13 0.42 -0.75 4.76 4.36 1xdlC1 ASN 166 HB2 0.01 0.22 0.24 -0.04 2.88 3.32 1xdlC1 ASN 166 HB3 0.02 -0.06 0.00 -0.04 2.79 2.71 1xdlC1 ASN 166 HD21 -0.01 -0.04 -0.00 -0.04 7.03 6.94 1xdlC1 ASN 166 HD22 -0.00 0.10 0.05 -0.04 7.74 7.84 1xdlC1 ALA 167 H 0.01 1.03 -0.18 -0.55 8.40 8.71 1xdlC1 ALA 167 HA -0.02 -0.01 0.37 -0.75 4.34 3.93 1xdlC1 ALA 167 HB3 -0.01 -0.01 -0.09 -0.04 1.41 1.26 1xdlC1 ASN 168 H 0.02 0.74 0.06 -0.55 8.53 8.81 1xdlC1 ASN 168 HA -0.04 -0.02 0.34 -0.75 4.76 4.28 1xdlC1 ASN 168 HB2 0.07 0.17 0.24 -0.04 2.88 3.33 1xdlC1 ASN 168 HB3 0.18 -0.09 0.14 -0.04 2.79 2.97 1xdlC1 ASN 168 HD21 0.05 -0.14 0.08 -0.04 7.03 6.98 1xdlC1 ASN 168 HD22 0.04 1.06 0.32 -0.04 7.74 9.13 1xdlC1 ALA 169 H 0.04 0.32 -1.11 -0.55 8.40 7.10 1xdlC1 ALA 169 HA 0.06 -0.01 0.54 -0.75 4.34 4.17 1xdlC1 ALA 169 HB3 0.19 0.10 0.16 -0.04 1.41 1.83 1xdlC1 LEU 170 H 0.09 0.68 0.27 -0.55 8.37 8.87 1xdlC1 LEU 170 HA 0.07 -0.09 0.31 -0.75 4.35 3.88 1xdlC1 LEU 170 HB2 0.00 0.15 0.11 -0.04 1.64 1.86 1xdlC1 LEU 170 HB3 0.07 -0.03 0.07 -0.04 1.64 1.70 1xdlC1 LEU 170 HG 0.23 -0.01 0.07 -0.04 1.64 1.89 1xdlC1 LEU 170 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.83 1xdlC1 LEU 170 HD23 0.37 -0.06 -0.03 -0.04 0.89 1.12 1xdlC1 ALA 171 H -0.17 0.16 -1.35 -0.55 8.40 6.49 1xdlC1 ALA 171 HA -0.27 0.07 0.49 -0.75 4.34 3.87 1xdlC1 ALA 171 HB3 -0.79 0.07 -0.16 -0.04 1.41 0.49 1xdlC1 ARG 172 H -0.22 0.52 0.10 -0.55 8.46 8.32 1xdlC1 ARG 172 HA -0.02 0.11 0.56 -0.75 4.34 4.23 1xdlC1 ARG 172 HB2 0.03 0.17 0.27 -0.04 1.90 2.33 1xdlC1 ARG 172 HB3 -0.08 -0.10 0.16 -0.04 1.80 1.74 1xdlC1 ARG 172 HG2 -0.01 -0.05 -0.01 -0.04 1.67 1.56 1xdlC1 ARG 172 HG3 0.12 0.05 0.06 -0.04 1.67 1.85 1xdlC1 ARG 172 HD2 0.01 -0.08 0.02 -0.04 3.22 3.12 1xdlC1 ARG 172 HD3 0.03 -0.01 0.02 -0.04 3.22 3.22 1xdlC1 TYR 173 H -0.28 0.45 0.04 -0.55 8.29 7.96 1xdlC1 TYR 173 HA -0.56 -0.04 0.28 -0.75 4.56 3.48 1xdlC1 TYR 173 HB2 -2.25 -0.06 -0.03 -0.04 3.06 0.68 1xdlC1 TYR 173 HB3 -1.24 0.07 -0.02 -0.04 2.98 1.75 1xdlC1 TYR 173 HD2 -0.44 0.02 -0.09 -0.04 7.15 6.60 1xdlC1 TYR 173 HE2 0.03 0.03 -0.26 -0.04 6.85 6.60 1xdlC1 ALA 174 H -0.52 0.30 -0.50 -0.55 8.40 7.12 1xdlC1 ALA 174 HA -0.99 -0.02 0.32 -0.75 4.34 2.90 1xdlC1 ALA 174 HB3 -0.30 0.05 0.02 -0.04 1.41 1.14 1xdlC1 SER 175 H -0.22 0.40 -0.13 -0.55 8.46 7.97 1xdlC1 SER 175 HA -0.10 -0.00 0.34 -0.75 4.49 3.98 1xdlC1 SER 175 HB2 -0.03 -0.01 0.06 -0.04 3.95 3.93 1xdlC1 SER 175 HB3 -0.03 0.09 0.12 -0.04 3.93 4.07 1xdlC1 ILE 176 H -0.24 0.39 -0.66 -0.55 8.25 7.19 1xdlC1 ILE 176 HA -0.09 0.03 0.46 -0.75 4.18 3.82 1xdlC1 ILE 176 HB -0.21 0.37 0.18 -0.04 1.89 2.19 1xdlC1 ILE 176 HG12 -0.06 -0.04 0.04 -0.04 1.49 1.39 1xdlC1 ILE 176 HG13 -0.09 0.09 -0.04 -0.04 1.21 1.14 1xdlC1 ILE 176 HG23 -0.06 -0.05 -0.20 -0.04 0.93 0.57 1xdlC1 ILE 176 HD13 -0.07 -0.08 0.02 -0.04 0.88 0.71 1xdlC1 CYS 177 H -0.30 0.41 0.06 -0.55 8.50 8.13 1xdlC1 CYS 177 HA -0.07 -0.11 0.24 -0.75 4.58 3.88 1xdlC1 CYS 177 HB2 -0.24 0.18 0.04 -0.04 2.97 2.91 1xdlC1 CYS 177 HB3 -0.10 0.01 -0.46 -0.04 2.97 2.38 1xdlC1 GLN 178 H -0.13 0.50 -0.25 -0.55 8.47 8.06 1xdlC1 GLN 178 HA -0.04 0.17 0.33 -0.75 4.36 4.07 1xdlC1 GLN 178 HB2 -0.07 0.08 -0.02 -0.04 2.15 2.11 1xdlC1 GLN 178 HB3 -0.04 -0.08 0.07 -0.04 2.02 1.93 1xdlC1 GLN 178 HG2 -0.08 0.04 0.05 -0.04 2.40 2.38 1xdlC1 GLN 178 HG3 -0.09 0.06 -0.09 -0.04 2.39 2.22 1xdlC1 GLN 178 HE21 0.05 -0.03 -0.14 -0.04 6.97 6.81 1xdlC1 GLN 178 HE22 -0.05 0.01 -0.11 -0.04 7.69 7.50 1xdlC1 GLN 179 H -0.07 0.61 -0.46 -0.55 8.47 8.01 1xdlC1 GLN 179 HA -0.05 -0.01 0.51 -0.75 4.36 4.06 1xdlC1 GLN 179 HB2 -0.04 0.24 0.24 -0.04 2.15 2.54 1xdlC1 GLN 179 HB3 -0.03 -0.13 0.07 -0.04 2.02 1.89 1xdlC1 GLN 179 HG2 -0.06 0.31 0.17 -0.04 2.40 2.79 1xdlC1 GLN 179 HG3 -0.04 -0.14 0.09 -0.04 2.39 2.25 1xdlC1 GLN 179 HE21 -0.04 0.03 -0.03 -0.04 6.97 6.89 1xdlC1 GLN 179 HE22 -0.04 0.02 -0.00 -0.04 7.69 7.62 1xdlC1 ASN 180 H -0.03 0.43 -0.11 -0.55 8.53 8.27 1xdlC1 ASN 180 HA -0.01 0.11 0.70 -0.75 4.76 4.81 1xdlC1 ASN 180 HB2 0.01 0.01 0.09 -0.04 2.88 2.96 1xdlC1 ASN 180 HB3 0.02 -0.06 0.04 -0.04 2.79 2.75 1xdlC1 ASN 180 HD21 -0.01 -0.15 -0.10 -0.04 7.03 6.73 1xdlC1 ASN 180 HD22 -0.01 0.03 -0.15 -0.04 7.74 7.58 1xdlC1 GLY 181 H -0.02 0.30 -0.57 -0.55 8.43 7.60 1xdlC1 GLY 181 HA2 -0.01 0.04 0.27 -0.51 4.01 3.80 1xdlC1 GLY 181 HA3 -0.00 -0.07 0.28 -0.51 4.01 3.71 1xdlC1 LEU 182 H -0.01 0.32 -0.83 -0.55 8.37 7.31 1xdlC1 LEU 182 HA 0.04 0.39 0.72 -0.75 4.35 4.75 1xdlC1 LEU 182 HB2 0.01 0.03 -0.07 -0.04 1.64 1.56 1xdlC1 LEU 182 HB3 0.01 -0.13 -0.31 -0.04 1.64 1.17 1xdlC1 LEU 182 HG 0.01 -0.02 -0.53 -0.04 1.64 1.06 1xdlC1 LEU 182 HD13 0.05 0.00 -0.22 -0.04 0.93 0.72 1xdlC1 LEU 182 HD23 0.02 -0.07 -0.23 -0.04 0.89 0.58 1xdlC1 VAL 183 H 0.11 0.23 0.35 -0.55 8.24 8.38 1xdlC1 VAL 183 HA 0.05 0.32 0.87 -0.75 4.13 4.60 1xdlC1 VAL 183 HB 0.19 -0.15 0.10 -0.04 2.12 2.21 1xdlC1 VAL 183 HG13 0.07 0.04 -0.33 -0.04 0.97 0.71 1xdlC1 VAL 183 HG23 0.07 0.03 -0.01 -0.04 0.95 0.99 1xdlC1 PRO 184 HA 0.16 0.15 0.76 -0.51 4.44 5.01 1xdlC1 PRO 184 HB2 -0.29 -0.05 -0.06 -0.04 2.28 1.84 1xdlC1 PRO 184 HB3 -0.49 -0.02 -0.02 -0.04 2.02 1.45 1xdlC1 PRO 184 HG2 -0.05 -0.03 0.21 -0.04 2.03 2.12 1xdlC1 PRO 184 HG3 -0.16 -0.02 0.03 -0.04 2.03 1.84 1xdlC1 PRO 184 HD2 0.01 0.57 0.40 -0.04 3.68 4.61 1xdlC1 PRO 184 HD3 -0.06 0.22 0.11 -0.04 3.65 3.88 1xdlC1 ILE 185 H 0.33 0.53 0.21 -0.55 8.25 8.77 1xdlC1 ILE 185 HA 0.11 0.26 0.87 -0.75 4.18 4.66 1xdlC1 ILE 185 HB 0.13 0.07 -0.18 -0.04 1.89 1.86 1xdlC1 ILE 185 HG12 0.10 -0.10 -0.23 -0.04 1.49 1.22 1xdlC1 ILE 185 HG13 0.05 0.06 -0.40 -0.04 1.21 0.88 1xdlC1 ILE 185 HG23 0.31 0.03 -0.09 -0.04 0.93 1.14 1xdlC1 ILE 185 HD13 0.09 -0.01 -0.19 -0.04 0.88 0.73 1xdlC1 VAL 186 H 0.10 0.39 -0.00 -0.55 8.24 8.18 1xdlC1 VAL 186 HA 0.18 -0.03 0.40 -0.75 4.13 3.93 1xdlC1 VAL 186 HB -0.03 0.10 0.26 -0.04 2.12 2.41 1xdlC1 VAL 186 HG13 -0.12 -0.03 -0.14 -0.04 0.97 0.64 1xdlC1 VAL 186 HG23 -0.04 0.04 0.05 -0.04 0.95 0.96 1xdlC1 GLU 187 H 0.07 0.31 0.32 -0.55 8.60 8.76 1xdlC1 GLU 187 HA 0.01 0.32 1.23 -0.75 4.29 5.09 1xdlC1 GLU 187 HB2 0.03 0.06 -0.06 -0.04 2.09 2.07 1xdlC1 GLU 187 HB3 -0.01 -0.12 0.22 -0.04 1.99 2.04 1xdlC1 GLU 187 HG2 -0.00 -0.13 0.06 -0.04 2.34 2.23 1xdlC1 GLU 187 HG3 0.01 0.28 0.02 -0.04 2.34 2.61 1xdlC1 PRO 188 HA -0.01 0.01 0.32 -0.51 4.44 4.25 1xdlC1 PRO 188 HB2 -0.01 0.00 0.08 -0.04 2.28 2.30 1xdlC1 PRO 188 HB3 -0.03 -0.03 -0.01 -0.04 2.02 1.91 1xdlC1 PRO 188 HG2 -0.02 0.02 -0.07 -0.04 2.03 1.92 1xdlC1 PRO 188 HG3 -0.04 0.05 -0.05 -0.04 2.03 1.94 1xdlC1 PRO 188 HD2 -0.02 0.46 -0.30 -0.04 3.68 3.78 1xdlC1 PRO 188 HD3 -0.03 -0.00 -0.27 -0.04 3.65 3.30 1xdlC1 GLU 189 H -0.02 0.62 0.38 -0.55 8.60 9.04 1xdlC1 GLU 189 HA 0.01 -0.00 0.35 -0.75 4.29 3.89 1xdlC1 GLU 189 HB2 0.00 0.05 0.02 -0.04 2.09 2.12 1xdlC1 GLU 189 HB3 -0.02 0.05 0.11 -0.04 1.99 2.09 1xdlC1 GLU 189 HG2 -0.00 -0.09 -0.53 -0.04 2.34 1.67 1xdlC1 GLU 189 HG3 0.02 0.04 -0.14 -0.04 2.34 2.21 1xdlC1 VAL 190 H 0.01 0.17 0.16 -0.55 8.24 8.04 1xdlC1 VAL 190 HA -0.02 0.30 0.85 -0.75 4.13 4.50 1xdlC1 VAL 190 HB 0.02 -0.02 0.19 -0.04 2.12 2.27 1xdlC1 VAL 190 HG13 -0.03 0.05 -0.09 -0.04 0.97 0.86 1xdlC1 VAL 190 HG23 -0.00 0.02 -0.02 -0.04 0.95 0.91 1xdlC1 ILE 191 H -0.02 0.16 -0.17 -0.55 8.25 7.67 1xdlC1 ILE 191 HA 0.01 0.07 0.32 -0.75 4.18 3.82 1xdlC1 ILE 191 HB -0.02 -0.05 0.01 -0.04 1.89 1.79 1xdlC1 ILE 191 HG12 -0.02 -0.01 -0.06 -0.04 1.49 1.36 1xdlC1 ILE 191 HG13 -0.01 -0.00 -0.01 -0.04 1.21 1.15 1xdlC1 ILE 191 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.72 1xdlC1 ILE 191 HD13 -0.01 0.02 -0.16 -0.04 0.88 0.68 1xdlC1 PRO 192 HA 0.13 0.16 0.42 -0.51 4.44 4.63 1xdlC1 PRO 192 HB2 0.01 0.01 0.09 -0.04 2.28 2.34 1xdlC1 PRO 192 HB3 0.03 0.06 0.05 -0.04 2.02 2.11 1xdlC1 PRO 192 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 1xdlC1 PRO 192 HG3 0.01 0.13 0.09 -0.04 2.03 2.22 1xdlC1 PRO 192 HD2 0.01 -0.00 0.16 -0.04 3.68 3.81 1xdlC1 PRO 192 HD3 0.02 0.18 0.13 -0.04 3.65 3.95 1xdlC1 ASP 195 HA 0.01 0.01 0.25 -0.75 4.63 4.15 1xdlC1 ASP 195 HB2 0.03 -0.02 0.10 -0.04 2.71 2.78 1xdlC1 ASP 195 HB3 0.03 -0.04 0.08 -0.04 2.70 2.73 1xdlC1 HIS 196 H 0.20 0.27 0.01 -0.55 8.41 8.35 1xdlC1 HIS 196 HA -0.02 0.05 0.69 -0.75 4.63 4.59 1xdlC1 HIS 196 HB2 -0.14 -0.11 0.01 -0.04 3.26 2.99 1xdlC1 HIS 196 HB3 -0.44 0.02 0.01 -0.04 3.20 2.74 1xdlC1 HIS 196 HD2 -0.02 -0.13 -0.02 -0.04 6.97 6.75 1xdlC1 HIS 196 HE1 -0.04 0.10 0.05 -0.04 7.75 7.82 1xdlC1 ASP 197 H 0.16 0.05 0.13 -0.55 8.40 8.20 1xdlC1 ASP 197 HA 0.07 0.27 0.69 -0.75 4.63 4.92 1xdlC1 ASP 197 HB2 0.24 -0.04 0.14 -0.04 2.71 3.01 1xdlC1 ASP 197 HB3 0.12 0.12 0.06 -0.04 2.70 2.96 1xdlC1 LEU 198 H 0.06 0.19 0.06 -0.55 8.37 8.12 1xdlC1 LEU 198 HA -0.21 0.10 0.06 -0.75 4.35 3.55 1xdlC1 LEU 198 HB2 -1.28 0.04 0.11 -0.04 1.64 0.47 1xdlC1 LEU 198 HB3 -0.18 -0.12 0.09 -0.04 1.64 1.39 1xdlC1 LEU 198 HG -0.21 0.04 -0.20 -0.04 1.64 1.22 1xdlC1 LEU 198 HD13 -0.55 0.03 -0.05 -0.04 0.93 0.31 1xdlC1 LEU 198 HD23 -0.40 0.00 -0.10 -0.04 0.89 0.34 1xdlC1 GLU 199 H 0.04 0.09 -0.10 -0.55 8.60 8.09 1xdlC1 GLU 199 HA 0.05 0.06 0.28 -0.75 4.29 3.94 1xdlC1 GLU 199 HB2 0.09 -0.04 0.02 -0.04 2.09 2.12 1xdlC1 GLU 199 HB3 0.05 0.06 -0.01 -0.04 1.99 2.04 1xdlC1 GLU 199 HG2 0.05 0.05 0.01 -0.04 2.34 2.42 1xdlC1 GLU 199 HG3 0.04 0.05 0.03 -0.04 2.34 2.42 1xdlC1 HIS 200 H 0.21 0.13 -0.32 -0.55 8.41 7.88 1xdlC1 HIS 200 HA 0.15 0.00 0.34 -0.75 4.63 4.37 1xdlC1 HIS 200 HB2 0.12 -0.12 0.13 -0.04 3.26 3.37 1xdlC1 HIS 200 HB3 0.20 0.09 0.08 -0.04 3.20 3.53 1xdlC1 HIS 200 HD2 0.09 -0.01 0.02 -0.04 6.97 7.01 1xdlC1 HIS 200 HE1 -0.10 0.01 -0.05 -0.04 7.75 7.58 1xdlC1 CYS 201 H 0.30 0.44 -0.10 -0.55 8.50 8.60 1xdlC1 CYS 201 HA 0.15 -0.02 0.38 -0.75 4.58 4.34 1xdlC1 CYS 201 HB2 0.55 0.03 0.09 -0.04 2.97 3.59 1xdlC1 CYS 201 HB3 0.14 0.12 0.05 -0.04 2.97 3.23 1xdlC1 GLN 202 H 0.13 0.41 -0.50 -0.55 8.47 7.95 1xdlC1 GLN 202 HA 0.09 0.04 0.35 -0.75 4.36 4.08 1xdlC1 GLN 202 HB2 0.05 -0.05 -0.08 -0.04 2.15 2.03 1xdlC1 GLN 202 HB3 0.09 0.10 0.09 -0.04 2.02 2.25 1xdlC1 GLN 202 HG2 0.08 -0.01 -0.14 -0.04 2.40 2.29 1xdlC1 GLN 202 HG3 0.07 0.06 -0.10 -0.04 2.39 2.37 1xdlC1 GLN 202 HE21 0.04 -0.03 -0.06 -0.04 6.97 6.88 1xdlC1 GLN 202 HE22 0.06 0.03 -0.10 -0.04 7.69 7.64 1xdlC1 TYR 203 H 0.21 0.57 0.04 -0.55 8.29 8.57 1xdlC1 TYR 203 HA 0.01 0.02 0.42 -0.75 4.56 4.26 1xdlC1 TYR 203 HB2 -0.03 -0.03 0.11 -0.04 3.06 3.07 1xdlC1 TYR 203 HB3 -0.03 0.18 0.22 -0.04 2.98 3.31 1xdlC1 TYR 203 HD2 -0.09 -0.01 0.04 -0.04 7.15 7.04 1xdlC1 TYR 203 HE2 -0.04 -0.02 -0.03 -0.04 6.85 6.73 1xdlC1 VAL 204 H 0.09 0.55 -0.15 -0.55 8.24 8.19 1xdlC1 VAL 204 HA -0.20 -0.04 0.36 -0.75 4.13 3.50 1xdlC1 VAL 204 HB 0.01 0.12 0.20 -0.04 2.12 2.42 1xdlC1 VAL 204 HG13 -0.08 -0.01 -0.09 -0.04 0.97 0.74 1xdlC1 VAL 204 HG23 0.05 0.11 -0.01 -0.04 0.95 1.06 1xdlC1 THR 205 H 0.05 1.01 0.09 -0.55 8.28 8.88 1xdlC1 THR 205 HA 0.02 -0.06 0.34 -0.75 4.39 3.93 1xdlC1 THR 205 HB 0.07 0.06 0.14 -0.04 4.32 4.54 1xdlC1 THR 205 HG23 0.05 -0.01 -0.09 -0.04 1.22 1.12 1xdlC1 GLU 206 H 0.08 0.58 -0.39 -0.55 8.60 8.32 1xdlC1 GLU 206 HA 0.05 0.03 0.39 -0.75 4.29 4.01 1xdlC1 GLU 206 HB2 0.14 0.09 0.16 -0.04 2.09 2.43 1xdlC1 GLU 206 HB3 0.07 -0.03 -0.02 -0.04 1.99 1.97 1xdlC1 GLU 206 HG2 0.06 -0.04 0.04 -0.04 2.34 2.36 1xdlC1 GLU 206 HG3 0.09 0.32 0.11 -0.04 2.34 2.82 1xdlC1 LYS 207 H 0.07 0.59 0.01 -0.55 8.42 8.53 1xdlC1 LYS 207 HA 0.06 0.01 0.40 -0.75 4.32 4.03 1xdlC1 LYS 207 HB2 0.04 0.05 0.13 -0.04 1.87 2.06 1xdlC1 LYS 207 HB3 -0.06 0.07 0.21 -0.04 1.79 1.97 1xdlC1 LYS 207 HG2 -0.01 -0.06 -0.24 -0.04 1.46 1.11 1xdlC1 LYS 207 HG3 0.04 -0.01 -0.01 -0.04 1.46 1.43 1xdlC1 LYS 207 HD2 -0.07 0.02 -0.04 -0.04 1.69 1.56 1xdlC1 LYS 207 HD3 -0.12 0.00 -0.06 -0.04 1.68 1.46 1xdlC1 LYS 207 HE2 -0.02 -0.06 -0.10 -0.04 2.99 2.77 1xdlC1 LYS 207 HE3 0.01 0.01 -0.06 -0.04 2.99 2.92 1xdlC1 VAL 208 H -0.01 0.72 -0.01 -0.55 8.24 8.40 1xdlC1 VAL 208 HA -0.01 -0.10 0.34 -0.75 4.13 3.61 1xdlC1 VAL 208 HB 0.00 0.12 0.09 -0.04 2.12 2.29 1xdlC1 VAL 208 HG13 -0.01 -0.03 -0.09 -0.04 0.97 0.80 1xdlC1 VAL 208 HG23 -0.03 0.19 -0.04 -0.04 0.95 1.02 1xdlC1 LEU 209 H 0.03 0.64 -0.15 -0.55 8.37 8.34 1xdlC1 LEU 209 HA 0.05 -0.07 0.40 -0.75 4.35 3.98 1xdlC1 LEU 209 HB2 0.04 0.36 0.25 -0.04 1.64 2.25 1xdlC1 LEU 209 HB3 0.08 -0.01 -0.06 -0.04 1.64 1.61 1xdlC1 LEU 209 HG 0.03 -0.07 0.05 -0.04 1.64 1.62 1xdlC1 LEU 209 HD13 -0.00 0.02 -0.07 -0.04 0.93 0.83 1xdlC1 LEU 209 HD23 0.15 -0.03 -0.03 -0.04 0.89 0.95 1xdlC1 ALA 210 H 0.05 0.80 -0.11 -0.55 8.40 8.60 1xdlC1 ALA 210 HA 0.08 0.03 0.36 -0.75 4.34 4.06 1xdlC1 ALA 210 HB3 0.05 0.02 0.11 -0.04 1.41 1.55 1xdlC1 ALA 211 H 0.03 0.51 -0.40 -0.55 8.40 8.00 1xdlC1 ALA 211 HA 0.03 0.02 0.56 -0.75 4.34 4.19 1xdlC1 ALA 211 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1xdlC1 VAL 212 H -0.01 0.73 0.13 -0.55 8.24 8.55 1xdlC1 VAL 212 HA -0.08 -0.11 0.33 -0.75 4.13 3.52 1xdlC1 VAL 212 HB -0.10 0.17 0.20 -0.04 2.12 2.35 1xdlC1 VAL 212 HG13 -0.30 -0.02 -0.15 -0.04 0.97 0.46 1xdlC1 VAL 212 HG23 -0.04 0.15 -0.02 -0.04 0.95 1.00 1xdlC1 TYR 213 H 0.07 0.78 -0.07 -0.55 8.29 8.52 1xdlC1 TYR 213 HA -0.02 -0.00 0.46 -0.75 4.56 4.24 1xdlC1 TYR 213 HB2 -0.02 0.15 0.02 -0.04 3.06 3.16 1xdlC1 TYR 213 HB3 -0.02 -0.01 0.01 -0.04 2.98 2.93 1xdlC1 TYR 213 HD2 -0.05 0.01 -0.04 -0.04 7.15 7.03 1xdlC1 TYR 213 HE2 -0.11 -0.01 -0.07 -0.04 6.85 6.63 1xdlC1 LYS 214 H 0.06 0.33 -0.47 -0.55 8.42 7.79 1xdlC1 LYS 214 HA 0.06 0.03 0.44 -0.75 4.32 4.09 1xdlC1 LYS 214 HB2 0.05 0.14 0.21 -0.04 1.87 2.22 1xdlC1 LYS 214 HB3 0.04 0.13 0.31 -0.04 1.79 2.22 1xdlC1 LYS 214 HG2 0.03 -0.07 0.01 -0.04 1.46 1.39 1xdlC1 LYS 214 HG3 0.04 -0.05 -0.24 -0.04 1.46 1.17 1xdlC1 LYS 214 HD2 0.04 0.01 0.05 -0.04 1.69 1.74 1xdlC1 LYS 214 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 1xdlC1 LYS 214 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.96 1xdlC1 LYS 214 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.92 1xdlC1 ALA 215 H 0.01 0.88 0.02 -0.55 8.40 8.76 1xdlC1 ALA 215 HA 0.08 -0.05 0.31 -0.75 4.34 3.92 1xdlC1 ALA 215 HB3 -0.05 0.03 -0.10 -0.04 1.41 1.25 1xdlC1 LEU 216 H -0.08 0.54 -0.26 -0.55 8.37 8.02 1xdlC1 LEU 216 HA -0.11 -0.02 0.37 -0.75 4.35 3.84 1xdlC1 LEU 216 HB2 -0.09 0.12 0.10 -0.04 1.64 1.73 1xdlC1 LEU 216 HB3 -0.03 -0.08 -0.05 -0.04 1.64 1.43 1xdlC1 LEU 216 HG -0.19 -0.08 -0.05 -0.04 1.64 1.28 1xdlC1 LEU 216 HD13 -0.42 0.12 -0.14 -0.04 0.93 0.44 1xdlC1 LEU 216 HD23 -0.12 -0.01 -0.03 -0.04 0.89 0.70 1xdlC1 ASN 217 H 0.06 0.56 -0.23 -0.55 8.53 8.37 1xdlC1 ASN 217 HA 0.09 -0.01 0.44 -0.75 4.76 4.52 1xdlC1 ASN 217 HB2 0.07 0.00 0.16 -0.04 2.88 3.07 1xdlC1 ASN 217 HB3 0.06 0.12 0.16 -0.04 2.79 3.09 1xdlC1 ASN 217 HD21 0.01 -0.06 -0.00 -0.04 7.03 6.93 1xdlC1 ASN 217 HD22 0.03 0.03 -0.19 -0.04 7.74 7.57 1xdlC1 ASP 218 H 0.12 0.46 -0.40 -0.55 8.40 8.03 1xdlC1 ASP 218 HA 0.04 0.08 0.67 -0.75 4.63 4.66 1xdlC1 ASP 218 HB2 0.23 0.15 0.20 -0.04 2.71 3.25 1xdlC1 ASP 218 HB3 0.01 -0.08 0.03 -0.04 2.70 2.62 1xdlC1 HIS 219 H 0.42 0.38 0.07 -0.55 8.41 8.74 1xdlC1 HIS 219 HA 0.02 0.03 0.40 -0.75 4.63 4.32 1xdlC1 HIS 219 HB2 -0.01 0.07 0.03 -0.04 3.26 3.31 1xdlC1 HIS 219 HB3 -0.02 -0.04 0.10 -0.04 3.20 3.21 1xdlC1 HIS 219 HD2 -0.03 -0.05 -0.08 -0.04 6.97 6.75 1xdlC1 HIS 219 HE1 -0.00 -0.09 0.07 -0.04 7.75 7.68 1xdlC1 HIS 220 H 0.16 0.07 -1.42 -0.55 8.41 6.67 1xdlC1 HIS 220 HA 0.05 0.06 0.24 -0.75 4.63 4.23 1xdlC1 HIS 220 HB2 0.02 0.02 -0.08 -0.04 3.26 3.18 1xdlC1 HIS 220 HB3 0.03 0.07 0.13 -0.04 3.20 3.38 1xdlC1 HIS 220 HD2 0.06 0.12 -0.05 -0.04 6.97 7.05 1xdlC1 HIS 220 HE1 0.02 -0.04 0.03 -0.04 7.75 7.71 1xdlC1 VAL 221 H 0.12 0.45 -0.06 -0.55 8.24 8.19 1xdlC1 VAL 221 HA 0.01 0.09 0.35 -0.75 4.13 3.83 1xdlC1 VAL 221 HB 0.03 -0.06 -0.12 -0.04 2.12 1.92 1xdlC1 VAL 221 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.72 1xdlC1 VAL 221 HG23 -0.04 0.06 0.06 -0.04 0.95 0.99 1xdlC1 TYR 222 H 0.09 0.20 -0.04 -0.55 8.29 7.98 1xdlC1 TYR 222 HA 0.00 0.18 0.78 -0.75 4.56 4.77 1xdlC1 TYR 222 HB2 -0.07 0.08 0.01 -0.04 3.06 3.04 1xdlC1 TYR 222 HB3 -0.04 0.07 0.16 -0.04 2.98 3.12 1xdlC1 TYR 222 HD2 -0.01 0.09 0.03 -0.04 7.15 7.22 1xdlC1 TYR 222 HE2 0.00 0.06 -0.09 -0.04 6.85 6.78 1xdlC1 LEU 223 H -0.04 0.30 -0.22 -0.55 8.37 7.86 1xdlC1 LEU 223 HA -0.03 0.05 0.16 -0.75 4.35 3.77 1xdlC1 LEU 223 HB2 -0.06 -0.03 -0.01 -0.04 1.64 1.50 1xdlC1 LEU 223 HB3 -0.03 0.02 -0.28 -0.04 1.64 1.30 1xdlC1 LEU 223 HG 0.07 0.02 -0.10 -0.04 1.64 1.59 1xdlC1 LEU 223 HD13 0.07 0.00 -0.04 -0.04 0.93 0.92 1xdlC1 LEU 223 HD23 0.24 0.01 -0.07 -0.04 0.89 1.03 1xdlC1 GLU 224 H -0.64 -0.01 -0.36 -0.55 8.60 7.04 1xdlC1 GLU 224 HA -0.20 0.45 0.43 -0.75 4.29 4.22 1xdlC1 GLU 224 HB2 -1.41 -0.10 -0.01 -0.04 2.09 0.53 1xdlC1 GLU 224 HB3 -0.22 0.01 0.04 -0.04 1.99 1.78 1xdlC1 GLU 224 HG2 -0.09 -0.02 0.03 -0.04 2.34 2.21 1xdlC1 GLU 224 HG3 -0.14 0.22 0.09 -0.04 2.34 2.47 1xdlC1 GLY 225 H -0.48 0.56 -0.35 -0.55 8.43 7.61 1xdlC1 GLY 225 HA2 0.08 0.18 0.48 -0.51 4.01 4.24 1xdlC1 GLY 225 HA3 0.30 -0.12 0.27 -0.51 4.01 3.94 1xdlC1 THR 226 H -0.05 0.39 -0.45 -0.55 8.28 7.62 1xdlC1 THR 226 HA 0.01 0.20 0.87 -0.75 4.39 4.71 1xdlC1 THR 226 HB -0.01 0.37 0.13 -0.04 4.32 4.77 1xdlC1 THR 226 HG23 0.04 -0.03 0.06 -0.04 1.22 1.25 1xdlC1 LEU 227 H 0.02 0.36 0.34 -0.55 8.37 8.54 1xdlC1 LEU 227 HA -0.03 0.16 0.45 -0.75 4.35 4.17 1xdlC1 LEU 227 HB2 -0.00 -0.05 -0.21 -0.04 1.64 1.34 1xdlC1 LEU 227 HB3 -0.05 -0.08 -0.12 -0.04 1.64 1.35 1xdlC1 LEU 227 HG -0.05 0.25 -0.11 -0.04 1.64 1.69 1xdlC1 LEU 227 HD13 -0.18 -0.00 -0.15 -0.04 0.93 0.56 1xdlC1 LEU 227 HD23 -0.07 -0.00 -0.01 -0.04 0.89 0.77 1xdlC1 LEU 228 H -0.08 0.34 0.10 -0.55 8.37 8.18 1xdlC1 LEU 228 HA -0.01 0.22 0.96 -0.75 4.35 4.76 1xdlC1 LEU 228 HB2 0.09 -0.01 -0.10 -0.04 1.64 1.58 1xdlC1 LEU 228 HB3 -0.15 0.12 0.10 -0.04 1.64 1.67 1xdlC1 LEU 228 HG -0.20 -0.01 -0.31 -0.04 1.64 1.08 1xdlC1 LEU 228 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 1xdlC1 LEU 228 HD23 -0.10 -0.00 -0.07 -0.04 0.89 0.68 1xdlC1 LYS 229 H -0.02 0.53 -0.06 -0.55 8.42 8.31 1xdlC1 LYS 229 HA -0.08 0.35 0.51 -0.75 4.32 4.34 1xdlC1 LYS 229 HB2 0.01 -0.04 -0.23 -0.04 1.87 1.56 1xdlC1 LYS 229 HB3 0.01 -0.09 -0.02 -0.04 1.79 1.65 1xdlC1 LYS 229 HG2 0.04 -0.14 -0.14 -0.04 1.46 1.18 1xdlC1 LYS 229 HG3 0.05 0.40 -0.15 -0.04 1.46 1.72 1xdlC1 LYS 229 HD2 0.05 0.01 -0.11 -0.04 1.69 1.61 1xdlC1 LYS 229 HD3 0.05 -0.09 -0.09 -0.04 1.68 1.50 1xdlC1 LYS 229 HE2 0.07 -0.14 -0.02 -0.04 2.99 2.86 1xdlC1 LYS 229 HE3 0.11 0.31 0.08 -0.04 2.99 3.45 1xdlC1 PRO 230 HA -0.02 0.05 0.32 -0.51 4.44 4.28 1xdlC1 PRO 230 HB2 -0.05 0.10 -0.08 -0.04 2.28 2.20 1xdlC1 PRO 230 HB3 -0.09 -0.00 -0.07 -0.04 2.02 1.82 1xdlC1 PRO 230 HG2 -0.50 -0.01 -0.24 -0.04 2.03 1.24 1xdlC1 PRO 230 HG3 -0.42 0.08 -0.13 -0.04 2.03 1.52 1xdlC1 PRO 230 HD2 -0.37 0.19 -0.38 -0.04 3.68 3.08 1xdlC1 PRO 230 HD3 -0.22 0.03 -0.66 -0.04 3.65 2.76 1xdlC1 ASN 231 H 0.04 0.12 0.07 -0.55 8.53 8.22 1xdlC1 ASN 231 HA 0.12 0.01 0.57 -0.75 4.76 4.71 1xdlC1 ASN 231 HB2 0.06 0.06 0.07 -0.04 2.88 3.03 1xdlC1 ASN 231 HB3 0.04 -0.18 0.10 -0.04 2.79 2.72 1xdlC1 ASN 231 HD21 0.06 -0.11 -0.04 -0.04 7.03 6.91 1xdlC1 ASN 231 HD22 0.06 0.10 -0.05 -0.04 7.74 7.81 1xdlC1 MET 232 H 0.18 0.12 0.16 -0.55 8.47 8.39 1xdlC1 MET 232 HA 0.28 0.12 0.41 -0.75 4.52 4.58 1xdlC1 MET 232 HB2 0.03 -0.05 0.06 -0.04 2.15 2.15 1xdlC1 MET 232 HB3 -0.04 0.01 -0.08 -0.04 2.03 1.88 1xdlC1 MET 232 HG2 -0.56 0.11 -0.00 -0.04 2.63 2.14 1xdlC1 MET 232 HG3 0.04 0.00 0.02 -0.04 2.56 2.58 1xdlC1 MET 232 HE3 -0.07 0.03 -0.08 -0.04 2.10 1.93 1xdlC1 VAL 233 H 0.06 0.18 0.14 -0.55 8.24 8.07 1xdlC1 VAL 233 HA 0.04 0.18 0.82 -0.75 4.13 4.42 1xdlC1 VAL 233 HB 0.03 -0.05 0.04 -0.04 2.12 2.09 1xdlC1 VAL 233 HG13 0.04 -0.00 -0.26 -0.04 0.97 0.70 1xdlC1 VAL 233 HG23 0.10 0.04 -0.03 -0.04 0.95 1.02 1xdlC1 THR 234 H -0.00 0.34 0.10 -0.55 8.28 8.18 1xdlC1 THR 234 HA -0.20 0.05 0.49 -0.75 4.39 3.97 1xdlC1 THR 234 HB -0.06 -0.13 0.13 -0.04 4.32 4.21 1xdlC1 THR 234 HG23 -0.05 0.00 -0.42 -0.04 1.22 0.72 1xdlC1 ALA 235 H -0.07 0.12 0.03 -0.55 8.40 7.94 1xdlC1 ALA 235 HA -0.41 0.30 0.64 -0.75 4.34 4.11 1xdlC1 ALA 235 HB3 -0.04 -0.01 0.18 -0.04 1.41 1.50 1xdlC1 THR 240 HA -0.01 -0.01 0.16 -0.75 4.39 3.78 1xdlC1 THR 240 HB -0.02 -0.03 0.05 -0.04 4.32 4.29 1xdlC1 THR 240 HG23 -0.00 0.01 0.06 -0.04 1.22 1.25 1xdlC1 LYS 241 H -0.05 0.20 0.11 -0.55 8.42 8.12 1xdlC1 LYS 241 HA -0.15 0.02 0.55 -0.75 4.32 4.00 1xdlC1 LYS 241 HB2 -0.21 -0.06 0.20 -0.04 1.87 1.76 1xdlC1 LYS 241 HB3 -0.37 0.03 0.02 -0.04 1.79 1.43 1xdlC1 LYS 241 HG2 -0.10 0.01 0.03 -0.04 1.46 1.37 1xdlC1 LYS 241 HG3 -0.06 0.01 0.02 -0.04 1.46 1.39 1xdlC1 LYS 241 HD2 -0.05 -0.03 0.03 -0.04 1.69 1.60 1xdlC1 LYS 241 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 1xdlC1 LYS 241 HE2 0.01 0.07 0.04 -0.04 2.99 3.06 1xdlC1 LYS 241 HE3 0.03 -0.04 0.08 -0.04 2.99 3.02 1xdlC1 LYS 242 H -0.14 0.15 0.24 -0.55 8.42 8.11 1xdlC1 LYS 242 HA -0.07 0.00 0.35 -0.75 4.32 3.85 1xdlC1 LYS 242 HB2 -0.08 -0.04 0.10 -0.04 1.87 1.81 1xdlC1 LYS 242 HB3 -0.04 0.02 0.04 -0.04 1.79 1.77 1xdlC1 LYS 242 HG2 -0.06 0.11 0.20 -0.04 1.46 1.66 1xdlC1 LYS 242 HG3 -0.04 -0.02 0.08 -0.04 1.46 1.44 1xdlC1 LYS 242 HD2 -0.02 -0.00 0.04 -0.04 1.69 1.67 1xdlC1 LYS 242 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.63 1xdlC1 LYS 242 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1xdlC1 LYS 242 HE3 -0.02 0.18 -0.05 -0.04 2.99 3.06 1xdlC1 TYR 243 H 0.12 0.14 0.23 -0.55 8.29 8.23 1xdlC1 TYR 243 HA 0.00 0.21 0.95 -0.75 4.56 4.97 1xdlC1 TYR 243 HB2 -0.01 -0.01 0.05 -0.04 3.06 3.05 1xdlC1 TYR 243 HB3 0.00 -0.11 0.10 -0.04 2.98 2.93 1xdlC1 TYR 243 HD2 -0.00 -0.05 0.04 -0.04 7.15 7.10 1xdlC1 TYR 243 HE2 -0.00 -0.01 0.05 -0.04 6.85 6.85 1xdlC1 THR 244 H 0.14 0.14 0.22 -0.55 8.28 8.23 1xdlC1 THR 244 HA 0.05 0.34 1.02 -0.75 4.39 5.05 1xdlC1 THR 244 HB 0.04 0.10 0.02 -0.04 4.32 4.44 1xdlC1 THR 244 HG23 0.05 -0.06 0.12 -0.04 1.22 1.29 1xdlC1 PRO 245 HA -0.01 0.04 0.26 -0.51 4.44 4.23 1xdlC1 PRO 245 HB2 0.01 0.08 -0.05 -0.04 2.28 2.27 1xdlC1 PRO 245 HB3 -0.01 0.10 -0.17 -0.04 2.02 1.89 1xdlC1 PRO 245 HG2 0.00 0.07 0.04 -0.04 2.03 2.10 1xdlC1 PRO 245 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1xdlC1 PRO 245 HD2 0.03 0.13 0.21 -0.04 3.68 4.00 1xdlC1 PRO 245 HD3 0.03 0.24 0.26 -0.04 3.65 4.13 1xdlC1 GLU 246 H 0.03 -0.01 -0.74 -0.55 8.60 7.33 1xdlC1 GLU 246 HA 0.01 0.19 0.46 -0.75 4.29 4.20 1xdlC1 GLU 246 HB2 0.03 -0.10 0.10 -0.04 2.09 2.08 1xdlC1 GLU 246 HB3 0.02 0.06 0.02 -0.04 1.99 2.06 1xdlC1 GLU 246 HG2 0.02 0.02 0.01 -0.04 2.34 2.35 1xdlC1 GLU 246 HG3 0.02 0.12 0.01 -0.04 2.34 2.45 1xdlC1 GLN 247 H 0.04 0.51 0.21 -0.55 8.47 8.68 1xdlC1 GLN 247 HA 0.03 0.09 0.49 -0.75 4.36 4.22 1xdlC1 GLN 247 HB2 0.10 -0.11 0.18 -0.04 2.15 2.28 1xdlC1 GLN 247 HB3 0.08 0.01 0.06 -0.04 2.02 2.13 1xdlC1 GLN 247 HG2 0.07 0.07 0.08 -0.04 2.40 2.58 1xdlC1 GLN 247 HG3 0.07 -0.01 0.22 -0.04 2.39 2.63 1xdlC1 GLN 247 HE21 0.09 0.06 0.07 -0.04 6.97 7.15 1xdlC1 GLN 247 HE22 0.08 0.04 0.05 -0.04 7.69 7.82 1xdlC1 VAL 248 H 0.02 0.22 -0.14 -0.55 8.24 7.80 1xdlC1 VAL 248 HA -0.09 0.09 0.32 -0.75 4.13 3.70 1xdlC1 VAL 248 HB -0.02 -0.01 -0.14 -0.04 2.12 1.90 1xdlC1 VAL 248 HG13 -0.05 0.04 -0.13 -0.04 0.97 0.78 1xdlC1 VAL 248 HG23 0.02 -0.02 -0.24 -0.04 0.95 0.67 1xdlC1 ALA 249 H -0.01 0.17 -0.96 -0.55 8.40 7.05 1xdlC1 ALA 249 HA -0.05 0.04 0.54 -0.75 4.34 4.13 1xdlC1 ALA 249 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.37 1xdlC1 MET 250 H 0.01 0.36 0.07 -0.55 8.47 8.36 1xdlC1 MET 250 HA 0.03 0.05 0.40 -0.75 4.52 4.24 1xdlC1 MET 250 HB2 0.02 0.12 0.22 -0.04 2.15 2.46 1xdlC1 MET 250 HB3 0.02 -0.12 0.34 -0.04 2.03 2.23 1xdlC1 MET 250 HG2 0.03 -0.05 0.01 -0.04 2.63 2.57 1xdlC1 MET 250 HG3 0.03 -0.04 -0.15 -0.04 2.56 2.36 1xdlC1 MET 250 HE3 0.01 0.01 -0.01 -0.04 2.10 2.06 1xdlC1 ALA 251 H 0.01 0.25 0.01 -0.55 8.40 8.13 1xdlC1 ALA 251 HA 0.05 -0.03 0.29 -0.75 4.34 3.90 1xdlC1 ALA 251 HB3 -0.01 -0.00 -0.05 -0.04 1.41 1.31 1xdlC1 THR 252 H 0.03 0.27 -0.49 -0.55 8.28 7.55 1xdlC1 THR 252 HA 0.10 -0.08 0.37 -0.75 4.39 4.03 1xdlC1 THR 252 HB 0.06 0.26 0.25 -0.04 4.32 4.85 1xdlC1 THR 252 HG23 0.26 -0.00 -0.06 -0.04 1.22 1.38 1xdlC1 VAL 253 H 0.11 0.71 0.11 -0.55 8.24 8.63 1xdlC1 VAL 253 HA 0.29 0.01 0.50 -0.75 4.13 4.17 1xdlC1 VAL 253 HB 0.09 -0.07 0.09 -0.04 2.12 2.19 1xdlC1 VAL 253 HG13 0.22 0.01 -0.02 -0.04 0.97 1.14 1xdlC1 VAL 253 HG23 0.12 0.17 0.15 -0.04 0.95 1.34 1xdlC1 THR 254 H 0.13 0.50 -0.04 -0.55 8.28 8.32 1xdlC1 THR 254 HA 0.48 0.02 0.26 -0.75 4.39 4.39 1xdlC1 THR 254 HB 0.14 -0.01 -0.07 -0.04 4.32 4.34 1xdlC1 THR 254 HG23 0.19 -0.02 -0.03 -0.04 1.22 1.32 1xdlC1 ALA 255 H 0.15 0.51 -0.32 -0.55 8.40 8.19 1xdlC1 ALA 255 HA 0.07 -0.04 0.35 -0.75 4.34 3.96 1xdlC1 ALA 255 HB3 0.08 0.03 0.08 -0.04 1.41 1.56 1xdlC1 LEU 256 H 0.12 0.54 0.08 -0.55 8.37 8.56 1xdlC1 LEU 256 HA -0.09 -0.11 0.44 -0.75 4.35 3.84 1xdlC1 LEU 256 HB2 0.12 0.12 0.21 -0.04 1.64 2.05 1xdlC1 LEU 256 HB3 -0.60 -0.00 0.03 -0.04 1.64 1.03 1xdlC1 LEU 256 HG 0.05 0.18 0.12 -0.04 1.64 1.95 1xdlC1 LEU 256 HD13 -0.08 -0.00 -0.04 -0.04 0.93 0.76 1xdlC1 LEU 256 HD23 -0.20 -0.04 -0.02 -0.04 0.89 0.59 1xdlC1 HIS 257 H 0.50 0.82 -0.04 -0.55 8.41 9.14 1xdlC1 HIS 257 HA 0.66 0.08 0.34 -0.75 4.63 4.95 1xdlC1 HIS 257 HB2 0.14 -0.02 0.05 -0.04 3.26 3.39 1xdlC1 HIS 257 HB3 0.32 0.08 0.05 -0.04 3.20 3.61 1xdlC1 HIS 257 HD2 0.03 -0.07 -0.02 -0.04 6.97 6.86 1xdlC1 HIS 257 HE1 0.05 -0.15 -0.01 -0.04 7.75 7.60 1xdlC1 ARG 258 H -0.01 0.32 -0.84 -0.55 8.46 7.37 1xdlC1 ARG 258 HA -0.30 0.04 0.74 -0.75 4.34 4.07 1xdlC1 ARG 258 HB2 -0.06 0.27 0.26 -0.04 1.90 2.33 1xdlC1 ARG 258 HB3 -0.07 -0.17 0.02 -0.04 1.80 1.55 1xdlC1 ARG 258 HG2 -0.19 -0.11 0.03 -0.04 1.67 1.37 1xdlC1 ARG 258 HG3 -0.40 0.09 -0.03 -0.04 1.67 1.29 1xdlC1 ARG 258 HD2 0.02 0.01 -0.20 -0.04 3.22 3.01 1xdlC1 ARG 258 HD3 -0.02 -0.09 -0.04 -0.04 3.22 3.03 1xdlC1 THR 259 H -0.02 0.36 -0.05 -0.55 8.28 8.03 1xdlC1 THR 259 HA -0.02 0.12 0.91 -0.75 4.39 4.64 1xdlC1 THR 259 HB 0.02 -0.12 -0.08 -0.04 4.32 4.10 1xdlC1 THR 259 HG23 0.01 0.05 -0.14 -0.04 1.22 1.09 1xdlC1 VAL 260 H -0.18 0.44 0.27 -0.55 8.24 8.23 1xdlC1 VAL 260 HA -0.79 0.01 0.52 -0.75 4.13 3.12 1xdlC1 VAL 260 HB -0.87 0.05 0.08 -0.04 2.12 1.35 1xdlC1 VAL 260 HG13 -0.96 0.03 -0.15 -0.04 0.97 -0.15 1xdlC1 VAL 260 HG23 -0.42 -0.03 0.04 -0.04 0.95 0.50 1xdlC1 PRO 261 HA 0.05 0.08 0.28 -0.51 4.44 4.34 1xdlC1 PRO 261 HB2 -0.06 -0.12 0.00 -0.04 2.28 2.06 1xdlC1 PRO 261 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 1xdlC1 PRO 261 HG2 -0.02 -0.01 0.07 -0.04 2.03 2.02 1xdlC1 PRO 261 HG3 -0.04 0.10 0.08 -0.04 2.03 2.13 1xdlC1 PRO 261 HD2 -0.76 -0.00 0.18 -0.04 3.68 3.06 1xdlC1 PRO 261 HD3 -0.35 0.52 0.43 -0.04 3.65 4.21 1xdlC1 ALA 262 H 0.08 0.10 0.10 -0.55 8.40 8.14 1xdlC1 ALA 262 HA 0.30 0.27 0.45 -0.75 4.34 4.60 1xdlC1 ALA 262 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 1xdlC1 ALA 263 H 0.05 -0.06 -0.48 -0.55 8.40 7.36 1xdlC1 ALA 263 HA 0.01 0.17 0.53 -0.75 4.34 4.29 1xdlC1 ALA 263 HB3 -0.03 -0.04 -0.06 -0.04 1.41 1.24 1xdlC1 VAL 264 H 0.04 0.13 -0.42 -0.55 8.24 7.44 1xdlC1 VAL 264 HA -0.02 0.22 0.33 -0.75 4.13 3.91 1xdlC1 VAL 264 HB -0.17 0.15 -0.06 -0.04 2.12 2.00 1xdlC1 VAL 264 HG13 -0.11 -0.03 -0.25 -0.04 0.97 0.54 1xdlC1 VAL 264 HG23 0.02 -0.03 -0.12 -0.04 0.95 0.77 1xdlC1 PRO 265 HA 0.07 0.09 0.41 -0.51 4.44 4.49 1xdlC1 PRO 265 HB2 0.00 -0.04 -0.03 -0.04 2.28 2.17 1xdlC1 PRO 265 HB3 0.00 -0.00 0.14 -0.04 2.02 2.12 1xdlC1 PRO 265 HG2 -0.02 0.02 0.03 -0.04 2.03 2.02 1xdlC1 PRO 265 HG3 -0.02 0.12 0.15 -0.04 2.03 2.24 1xdlC1 PRO 265 HD2 -0.02 0.04 0.15 -0.04 3.68 3.80 1xdlC1 PRO 265 HD3 -0.04 0.23 0.37 -0.04 3.65 4.16 1xdlC1 GLY 266 H -0.00 0.15 -0.26 -0.55 8.43 7.77 1xdlC1 GLY 266 HA2 0.07 0.25 0.64 -0.51 4.01 4.46 1xdlC1 GLY 266 HA3 -0.02 -0.01 0.25 -0.51 4.01 3.71 1xdlC1 ILE 267 H -0.02 0.68 0.20 -0.55 8.25 8.57 1xdlC1 ILE 267 HA -0.23 0.15 0.88 -0.75 4.18 4.23 1xdlC1 ILE 267 HB -0.15 0.08 0.10 -0.04 1.89 1.88 1xdlC1 ILE 267 HG12 -0.45 0.02 -0.23 -0.04 1.49 0.80 1xdlC1 ILE 267 HG13 -0.25 0.00 -0.64 -0.04 1.21 0.28 1xdlC1 ILE 267 HG23 -0.72 -0.04 0.01 -0.04 0.93 0.14 1xdlC1 ILE 267 HD13 -1.52 0.01 -0.14 -0.04 0.88 -0.81 1xdlC1 CYS 268 H -0.13 0.10 -0.11 -0.55 8.50 7.81 1xdlC1 CYS 268 HA -0.04 -0.07 -0.00 -0.75 4.58 3.71 1xdlC1 CYS 268 HB2 -0.10 -0.03 -0.02 -0.04 2.97 2.78 1xdlC1 CYS 268 HB3 -0.18 -0.02 -0.47 -0.04 2.97 2.27 1xdlC1 PHE 269 H 0.01 0.47 0.23 -0.55 8.34 8.50 1xdlC1 PHE 269 HA 0.06 0.22 0.18 -0.75 4.62 4.33 1xdlC1 PHE 269 HB2 0.21 -0.03 0.01 -0.04 3.15 3.30 1xdlC1 PHE 269 HB3 0.15 -0.13 0.08 -0.04 3.06 3.11 1xdlC1 PHE 269 HD2 0.07 0.12 -0.04 -0.04 7.28 7.39 1xdlC1 PHE 269 HE2 0.06 -0.01 -0.03 -0.04 7.38 7.35 1xdlC1 PHE 269 HZ 0.07 0.01 -0.03 -0.04 7.32 7.33 1xdlC1 LEU 270 H 0.30 0.32 0.19 -0.55 8.37 8.64 1xdlC1 LEU 270 HA 0.31 0.23 0.81 -0.75 4.35 4.94 1xdlC1 LEU 270 HB2 0.10 -0.19 0.05 -0.04 1.64 1.56 1xdlC1 LEU 270 HB3 0.11 0.19 -0.14 -0.04 1.64 1.76 1xdlC1 LEU 270 HG 0.12 0.05 -0.02 -0.04 1.64 1.75 1xdlC1 LEU 270 HD13 0.04 -0.04 -0.32 -0.04 0.93 0.57 1xdlC1 LEU 270 HD23 0.04 0.06 -0.23 -0.04 0.89 0.71 1xdlC1 SER 271 H 0.00 0.05 0.13 -0.55 8.46 8.09 1xdlC1 SER 271 HA -0.21 0.28 0.63 -0.75 4.49 4.44 1xdlC1 SER 271 HB2 -0.51 0.04 0.04 -0.04 3.95 3.48 1xdlC1 SER 271 HB3 -1.42 0.09 0.04 -0.04 3.93 2.60 1xdlC1 GLY 272 H -0.03 0.01 0.02 -0.55 8.43 7.89 1xdlC1 GLY 272 HA2 -0.02 -0.06 0.35 -0.51 4.01 3.77 1xdlC1 GLY 272 HA3 -0.01 0.14 0.27 -0.51 4.01 3.91 1xdlC1 GLY 273 H -0.06 -0.07 -0.11 -0.55 8.43 7.65 1xdlC1 GLY 273 HA2 -0.03 -0.05 0.29 -0.51 4.01 3.71 1xdlC1 GLY 273 HA3 -0.03 0.29 0.87 -0.51 4.01 4.64 1xdlC1 MET 274 H -0.10 0.35 -0.20 -0.55 8.47 7.98 1xdlC1 MET 274 HA -0.06 0.12 0.55 -0.75 4.52 4.37 1xdlC1 MET 274 HB2 -0.18 -0.09 0.01 -0.04 2.15 1.86 1xdlC1 MET 274 HB3 -0.11 -0.11 -0.10 -0.04 2.03 1.67 1xdlC1 MET 274 HG2 -0.06 -0.00 -0.07 -0.04 2.63 2.46 1xdlC1 MET 274 HG3 -0.08 0.26 -0.01 -0.04 2.56 2.69 1xdlC1 MET 274 HE3 -0.13 0.00 0.01 -0.04 2.10 1.95 1xdlC1 SER 275 H -0.05 0.17 0.20 -0.55 8.46 8.23 1xdlC1 SER 275 HA -0.04 0.12 0.46 -0.75 4.49 4.27 1xdlC1 SER 275 HB2 -0.02 0.06 0.11 -0.04 3.95 4.06 1xdlC1 SER 275 HB3 -0.03 0.15 0.17 -0.04 3.93 4.18 1xdlC1 GLU 276 H -0.04 0.19 0.15 -0.55 8.60 8.36 1xdlC1 GLU 276 HA -0.07 0.06 0.34 -0.75 4.29 3.85 1xdlC1 GLU 276 HB2 -0.02 -0.02 0.05 -0.04 2.09 2.06 1xdlC1 GLU 276 HB3 -0.03 0.16 0.08 -0.04 1.99 2.16 1xdlC1 GLU 276 HG2 0.00 0.05 0.09 -0.04 2.34 2.44 1xdlC1 GLU 276 HG3 -0.01 -0.08 0.12 -0.04 2.34 2.34 1xdlC1 GLU 277 H -0.05 -0.03 -0.56 -0.55 8.60 7.42 1xdlC1 GLU 277 HA -0.11 0.19 0.57 -0.75 4.29 4.20 1xdlC1 GLU 277 HB2 -0.03 0.01 0.04 -0.04 2.09 2.07 1xdlC1 GLU 277 HB3 -0.05 -0.03 0.03 -0.04 1.99 1.89 1xdlC1 GLU 277 HG2 -0.10 0.03 -0.01 -0.04 2.34 2.21 1xdlC1 GLU 277 HG3 -0.21 -0.03 -0.04 -0.04 2.34 2.01 1xdlC1 ASP 278 H -0.08 0.29 0.05 -0.55 8.40 8.12 1xdlC1 ASP 278 HA -0.08 0.07 0.52 -0.75 4.63 4.38 1xdlC1 ASP 278 HB2 -0.07 -0.06 0.12 -0.04 2.71 2.66 1xdlC1 ASP 278 HB3 -0.06 0.05 0.06 -0.04 2.70 2.71 1xdlC1 ALA 279 H -0.13 0.42 -0.29 -0.55 8.40 7.86 1xdlC1 ALA 279 HA -0.13 0.08 0.32 -0.75 4.34 3.86 1xdlC1 ALA 279 HB3 -0.37 0.02 -0.08 -0.04 1.41 0.93 1xdlC1 THR 280 H -0.16 0.15 -0.67 -0.55 8.28 7.05 1xdlC1 THR 280 HA -0.21 0.15 0.53 -0.75 4.39 4.10 1xdlC1 THR 280 HB -0.49 0.08 0.09 -0.04 4.32 3.95 1xdlC1 THR 280 HG23 -1.24 -0.01 -0.16 -0.04 1.22 -0.23 1xdlC1 LEU 281 H -0.18 0.45 0.03 -0.55 8.37 8.12 1xdlC1 LEU 281 HA -0.05 0.08 0.40 -0.75 4.35 4.03 1xdlC1 LEU 281 HB2 -0.07 -0.02 0.21 -0.04 1.64 1.71 1xdlC1 LEU 281 HB3 -0.03 -0.05 0.03 -0.04 1.64 1.55 1xdlC1 LEU 281 HG -0.15 0.47 0.14 -0.04 1.64 2.06 1xdlC1 LEU 281 HD13 -0.10 -0.04 -0.03 -0.04 0.93 0.71 1xdlC1 LEU 281 HD23 -0.10 -0.01 -0.03 -0.04 0.89 0.70 1xdlC1 ASN 282 H -0.09 0.57 -0.07 -0.55 8.53 8.39 1xdlC1 ASN 282 HA -0.07 -0.02 0.40 -0.75 4.76 4.32 1xdlC1 ASN 282 HB2 -0.09 0.08 0.05 -0.04 2.88 2.87 1xdlC1 ASN 282 HB3 -0.13 0.03 -0.09 -0.04 2.79 2.56 1xdlC1 ASN 282 HD21 -0.04 -0.07 -0.08 -0.04 7.03 6.80 1xdlC1 ASN 282 HD22 -0.07 0.06 -0.12 -0.04 7.74 7.58 1xdlC1 LEU 283 H -0.07 0.29 -0.33 -0.55 8.37 7.72 1xdlC1 LEU 283 HA -0.17 0.06 0.35 -0.75 4.35 3.83 1xdlC1 LEU 283 HB2 0.07 -0.05 0.05 -0.04 1.64 1.67 1xdlC1 LEU 283 HB3 -0.04 -0.05 0.10 -0.04 1.64 1.61 1xdlC1 LEU 283 HG 0.03 0.03 -0.74 -0.04 1.64 0.92 1xdlC1 LEU 283 HD13 0.11 0.10 -0.02 -0.04 0.93 1.08 1xdlC1 LEU 283 HD23 0.13 -0.02 -0.23 -0.04 0.89 0.73 1xdlC1 ASN 284 H -0.07 0.43 -0.31 -0.55 8.53 8.03 1xdlC1 ASN 284 HA 0.02 0.21 0.54 -0.75 4.76 4.77 1xdlC1 ASN 284 HB2 -0.00 -0.02 0.17 -0.04 2.88 2.99 1xdlC1 ASN 284 HB3 0.01 0.07 0.28 -0.04 2.79 3.10 1xdlC1 ASN 284 HD21 0.07 0.05 -0.10 -0.04 7.03 7.00 1xdlC1 ASN 284 HD22 0.06 -0.07 -0.07 -0.04 7.74 7.62 1xdlC1 ALA 285 H -0.02 0.96 0.12 -0.55 8.40 8.92 1xdlC1 ALA 285 HA 0.01 -0.06 0.29 -0.75 4.34 3.83 1xdlC1 ALA 285 HB3 -0.01 -0.03 -0.00 -0.04 1.41 1.32 1xdlC1 ILE 286 H -0.06 0.77 -0.07 -0.55 8.25 8.33 1xdlC1 ILE 286 HA -0.00 -0.13 0.41 -0.75 4.18 3.70 1xdlC1 ILE 286 HB -0.14 0.21 0.20 -0.04 1.89 2.12 1xdlC1 ILE 286 HG12 -0.11 -0.05 0.15 -0.04 1.49 1.44 1xdlC1 ILE 286 HG13 -0.18 0.02 0.09 -0.04 1.21 1.11 1xdlC1 ILE 286 HG23 0.10 -0.00 -0.08 -0.04 0.93 0.91 1xdlC1 ILE 286 HD13 -0.90 -0.05 -0.06 -0.04 0.88 -0.17 1xdlC1 ASN 287 H 0.02 0.64 -0.23 -0.55 8.53 8.41 1xdlC1 ASN 287 HA 0.06 0.05 0.71 -0.75 4.76 4.83 1xdlC1 ASN 287 HB2 0.04 0.21 0.31 -0.04 2.88 3.40 1xdlC1 ASN 287 HB3 0.04 -0.14 0.02 -0.04 2.79 2.67 1xdlC1 ASN 287 HD21 0.11 0.18 0.30 -0.04 7.03 7.57 1xdlC1 ASN 287 HD22 0.07 0.48 0.30 -0.04 7.74 8.54 1xdlC1 LEU 288 H 0.02 0.62 -0.03 -0.55 8.37 8.43 1xdlC1 LEU 288 HA 0.01 0.16 0.88 -0.75 4.35 4.65 1xdlC1 LEU 288 HB2 0.02 -0.01 0.10 -0.04 1.64 1.71 1xdlC1 LEU 288 HB3 0.01 -0.14 0.09 -0.04 1.64 1.56 1xdlC1 LEU 288 HG 0.03 0.06 -0.08 -0.04 1.64 1.61 1xdlC1 LEU 288 HD13 0.03 -0.04 -0.02 -0.04 0.93 0.85 1xdlC1 LEU 288 HD23 0.02 0.05 0.04 -0.04 0.89 0.95 1xdlC1 CYS 289 H 0.02 0.33 -0.11 -0.55 8.50 8.18 1xdlC1 CYS 289 HA 0.00 -0.07 0.38 -0.75 4.58 4.13 1xdlC1 CYS 289 HB2 0.02 -0.07 0.01 -0.04 2.97 2.89 1xdlC1 CYS 289 HB3 0.03 0.22 0.12 -0.04 2.97 3.29 1xdlC1 PRO 290 HA -0.03 0.20 0.51 -0.51 4.44 4.60 1xdlC1 PRO 290 HB2 -0.02 -0.04 0.23 -0.04 2.28 2.40 1xdlC1 PRO 290 HB3 -0.02 0.04 0.14 -0.04 2.02 2.14 1xdlC1 PRO 290 HG2 -0.02 -0.02 0.05 -0.04 2.03 2.00 1xdlC1 PRO 290 HG3 -0.01 -0.05 0.10 -0.04 2.03 2.03 1xdlC1 PRO 290 HD2 -0.00 -0.00 0.18 -0.04 3.68 3.81 1xdlC1 PRO 290 HD3 -0.00 0.18 0.21 -0.04 3.65 4.00 1xdlC1 LEU 291 H -0.06 0.59 -0.22 -0.55 8.37 8.13 1xdlC1 LEU 291 HA -0.15 0.11 0.83 -0.75 4.35 4.37 1xdlC1 LEU 291 HB2 -0.11 -0.02 -0.11 -0.04 1.64 1.36 1xdlC1 LEU 291 HB3 -0.39 0.20 -0.05 -0.04 1.64 1.37 1xdlC1 LEU 291 HG -0.23 -0.06 -0.11 -0.04 1.64 1.20 1xdlC1 LEU 291 HD13 -0.28 0.02 0.05 -0.04 0.93 0.69 1xdlC1 LEU 291 HD23 -0.04 -0.02 -0.26 -0.04 0.89 0.54 1xdlC1 PRO 292 HA -0.16 0.05 0.47 -0.51 4.44 4.29 1xdlC1 PRO 292 HB2 -0.08 0.06 0.03 -0.04 2.28 2.24 1xdlC1 PRO 292 HB3 -0.11 -0.01 0.08 -0.04 2.02 1.94 1xdlC1 PRO 292 HG2 -0.02 0.01 0.06 -0.04 2.03 2.04 1xdlC1 PRO 292 HG3 -0.08 0.02 0.02 -0.04 2.03 1.95 1xdlC1 PRO 292 HD2 -0.43 0.11 0.17 -0.04 3.68 3.49 1xdlC1 PRO 292 HD3 -0.18 0.09 0.18 -0.04 3.65 3.69 1xdlC1 LYS 293 H -0.31 0.08 0.01 -0.55 8.42 7.66 1xdlC1 LYS 293 HA -1.21 0.14 0.62 -0.75 4.32 3.11 1xdlC1 LYS 293 HB2 -0.21 -0.01 0.16 -0.04 1.87 1.77 1xdlC1 LYS 293 HB3 -0.25 0.04 0.15 -0.04 1.79 1.69 1xdlC1 LYS 293 HG2 0.02 -0.07 -0.06 -0.04 1.46 1.31 1xdlC1 LYS 293 HG3 -0.15 0.08 -0.98 -0.04 1.46 0.37 1xdlC1 LYS 293 HD2 0.05 -0.01 0.07 -0.04 1.69 1.76 1xdlC1 LYS 293 HD3 0.02 -0.00 0.02 -0.04 1.68 1.68 1xdlC1 LYS 293 HE2 -0.07 0.13 0.05 -0.04 2.99 3.05 1xdlC1 LYS 293 HE3 -0.07 -0.14 0.04 -0.04 2.99 2.78 1xdlC1 PRO 294 HA -0.36 0.03 0.35 -0.51 4.44 3.96 1xdlC1 PRO 294 HB2 -0.28 0.06 0.15 -0.04 2.28 2.17 1xdlC1 PRO 294 HB3 -0.29 -0.07 0.11 -0.04 2.02 1.72 1xdlC1 PRO 294 HG2 -1.57 0.17 -0.18 -0.04 2.03 0.41 1xdlC1 PRO 294 HG3 -0.29 -0.02 -0.05 -0.04 2.03 1.62 1xdlC1 PRO 294 HD2 -1.63 0.19 -0.04 -0.04 3.68 2.16 1xdlC1 PRO 294 HD3 -0.52 0.02 -0.05 -0.04 3.65 3.05 1xdlC1 TRP 295 H -1.00 0.09 -1.02 -0.55 7.97 5.50 1xdlC1 TRP 295 HA -0.02 0.18 0.86 -0.75 4.62 4.88 1xdlC1 TRP 295 HB2 -0.04 -0.09 -0.42 -0.04 3.23 2.64 1xdlC1 TRP 295 HB3 -0.05 0.40 -0.15 -0.04 3.23 3.39 1xdlC1 TRP 295 HD1 -0.07 0.05 -0.14 -0.04 7.22 7.02 1xdlC1 TRP 295 HE1 -0.07 0.19 -0.26 -0.04 10.20 10.02 1xdlC1 TRP 295 HE3 0.01 0.04 -0.12 -0.04 7.59 7.48 1xdlC1 TRP 295 HZ2 0.03 0.04 -0.25 -0.04 7.44 7.22 1xdlC1 TRP 295 HZ3 0.07 0.01 -0.01 -0.04 7.13 7.17 1xdlC1 TRP 295 HH2 0.09 -0.03 -0.03 -0.04 7.19 7.19 1xdlC1 LYS 296 H 0.14 0.32 0.11 -0.55 8.42 8.43 1xdlC1 LYS 296 HA 0.09 0.05 0.39 -0.75 4.32 4.09 1xdlC1 LYS 296 HB2 0.05 -0.00 0.39 -0.04 1.87 2.27 1xdlC1 LYS 296 HB3 0.03 0.00 0.04 -0.04 1.79 1.83 1xdlC1 LYS 296 HG2 0.05 -0.02 0.19 -0.04 1.46 1.63 1xdlC1 LYS 296 HG3 0.02 -0.00 0.09 -0.04 1.46 1.52 1xdlC1 LYS 296 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 1xdlC1 LYS 296 HD3 0.03 -0.02 0.05 -0.04 1.68 1.70 1xdlC1 LYS 296 HE2 0.01 -0.07 0.04 -0.04 2.99 2.93 1xdlC1 LYS 296 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1xdlC1 LEU 297 H 0.16 0.22 0.23 -0.55 8.37 8.44 1xdlC1 LEU 297 HA 0.21 0.03 0.85 -0.75 4.35 4.69 1xdlC1 LEU 297 HB2 0.23 0.05 0.27 -0.04 1.64 2.15 1xdlC1 LEU 297 HB3 0.46 -0.05 0.11 -0.04 1.64 2.12 1xdlC1 LEU 297 HG 0.49 0.29 -0.00 -0.04 1.64 2.37 1xdlC1 LEU 297 HD13 0.25 -0.00 0.03 -0.04 0.93 1.18 1xdlC1 LEU 297 HD23 0.55 -0.04 0.02 -0.04 0.89 1.38 1xdlC1 SER 298 H 0.06 0.01 -0.27 -0.55 8.46 7.71 1xdlC1 SER 298 HA 0.12 0.31 0.85 -0.75 4.49 5.01 1xdlC1 SER 298 HB2 -0.08 0.06 -0.05 -0.04 3.95 3.84 1xdlC1 SER 298 HB3 -0.18 -0.12 0.05 -0.04 3.93 3.64 1xdlC1 PHE 299 H -0.57 0.29 0.21 -0.55 8.34 7.71 1xdlC1 PHE 299 HA -0.14 0.18 0.55 -0.75 4.62 4.46 1xdlC1 PHE 299 HB2 -2.23 -0.18 -0.07 -0.04 3.15 0.62 1xdlC1 PHE 299 HB3 -0.56 0.13 -0.18 -0.04 3.06 2.41 1xdlC1 PHE 299 HD2 -0.32 -0.06 -0.16 -0.04 7.28 6.69 1xdlC1 PHE 299 HE2 -0.09 0.15 -0.20 -0.04 7.38 7.19 1xdlC1 PHE 299 HZ -0.09 0.25 -0.01 -0.04 7.32 7.43 1xdlC1 SER 300 H 0.13 0.55 -0.08 -0.55 8.46 8.52 1xdlC1 SER 300 HA -0.05 0.19 0.81 -0.75 4.49 4.68 1xdlC1 SER 300 HB2 -0.02 0.24 -0.05 -0.04 3.95 4.09 1xdlC1 SER 300 HB3 0.10 -0.09 0.21 -0.04 3.93 4.11 1xdlC1 TYR 301 H 0.28 0.45 0.01 -0.55 8.29 8.48 1xdlC1 TYR 301 HA 0.11 0.01 0.96 -0.75 4.56 4.90 1xdlC1 TYR 301 HB2 0.19 0.20 -0.08 -0.04 3.06 3.32 1xdlC1 TYR 301 HB3 0.09 -0.34 -0.07 -0.04 2.98 2.62 1xdlC1 TYR 301 HD2 0.03 0.05 -0.43 -0.04 7.15 6.76 1xdlC1 TYR 301 HE2 0.02 0.10 -0.43 -0.04 6.85 6.51 1xdlC1 GLY 302 H 0.15 -0.09 0.17 -0.55 8.43 8.12 1xdlC1 GLY 302 HA2 0.14 0.29 0.96 -0.51 4.01 4.90 1xdlC1 GLY 302 HA3 0.10 0.06 0.41 -0.51 4.01 4.08 1xdlC1 ARG 303 H 0.05 0.00 0.22 -0.55 8.46 8.18 1xdlC1 ARG 303 HA 0.06 0.08 0.44 -0.75 4.34 4.17 1xdlC1 ARG 303 HB2 -0.02 0.04 0.05 -0.04 1.90 1.93 1xdlC1 ARG 303 HB3 0.01 0.10 0.11 -0.04 1.80 1.97 1xdlC1 ARG 303 HG2 -0.01 0.10 0.06 -0.04 1.67 1.78 1xdlC1 ARG 303 HG3 0.02 0.06 0.10 -0.04 1.67 1.80 1xdlC1 ARG 303 HD2 0.03 0.00 0.35 -0.04 3.22 3.56 1xdlC1 ARG 303 HD3 -0.02 -0.06 0.15 -0.04 3.22 3.25 1xdlC1 ALA 304 H -0.02 -0.04 -0.17 -0.55 8.40 7.63 1xdlC1 ALA 304 HA -0.03 0.07 0.41 -0.75 4.34 4.03 1xdlC1 ALA 304 HB3 -0.19 0.04 -0.01 -0.04 1.41 1.21 1xdlC1 LEU 305 H 0.14 0.28 -0.58 -0.55 8.37 7.66 1xdlC1 LEU 305 HA 0.10 0.24 0.88 -0.75 4.35 4.82 1xdlC1 LEU 305 HB2 0.24 0.03 -0.10 -0.04 1.64 1.77 1xdlC1 LEU 305 HB3 0.30 0.06 -0.02 -0.04 1.64 1.94 1xdlC1 LEU 305 HG 0.24 -0.19 -0.39 -0.04 1.64 1.26 1xdlC1 LEU 305 HD13 0.32 0.08 -0.11 -0.04 0.93 1.17 1xdlC1 LEU 305 HD23 -0.08 0.04 -0.23 -0.04 0.89 0.58 1xdlC1 GLN 306 H 0.14 0.16 0.05 -0.55 8.47 8.28 1xdlC1 GLN 306 HA 0.27 0.23 0.97 -0.75 4.36 5.08 1xdlC1 GLN 306 HB2 0.18 -0.04 0.08 -0.04 2.15 2.32 1xdlC1 GLN 306 HB3 0.37 -0.06 -0.04 -0.04 2.02 2.25 1xdlC1 GLN 306 HG2 0.09 0.05 -0.09 -0.04 2.40 2.40 1xdlC1 GLN 306 HG3 0.15 0.04 -0.15 -0.04 2.39 2.39 1xdlC1 GLN 306 HE21 0.03 0.08 0.11 -0.04 6.97 7.15 1xdlC1 GLN 306 HE22 0.07 0.01 0.05 -0.04 7.69 7.78 1xdlC1 ALA 307 H 0.09 0.37 0.22 -0.55 8.40 8.54 1xdlC1 ALA 307 HA 0.05 0.01 0.36 -0.75 4.34 4.01 1xdlC1 ALA 307 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 1xdlC1 SER 308 H 0.07 0.09 -0.39 -0.55 8.46 7.69 1xdlC1 SER 308 HA 0.05 0.10 0.53 -0.75 4.49 4.41 1xdlC1 SER 308 HB2 0.06 0.03 0.01 -0.04 3.95 4.01 1xdlC1 SER 308 HB3 0.05 -0.04 0.04 -0.04 3.93 3.94 1xdlC1 ALA 309 H 0.15 0.17 -0.10 -0.55 8.40 8.08 1xdlC1 ALA 309 HA 0.15 0.08 0.49 -0.75 4.34 4.31 1xdlC1 ALA 309 HB3 0.27 -0.00 0.04 -0.04 1.41 1.68 1xdlC1 LEU 310 H 0.13 0.68 -0.14 -0.55 8.37 8.50 1xdlC1 LEU 310 HA -0.38 0.01 0.39 -0.75 4.35 3.61 1xdlC1 LEU 310 HB2 -0.15 -0.05 -0.06 -0.04 1.64 1.35 1xdlC1 LEU 310 HB3 -0.06 0.09 -0.13 -0.04 1.64 1.50 1xdlC1 LEU 310 HG -0.18 0.04 -0.21 -0.04 1.64 1.24 1xdlC1 LEU 310 HD13 -1.26 -0.02 -0.03 -0.04 0.93 -0.41 1xdlC1 LEU 310 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.66 1xdlC1 ALA 311 H 0.02 0.40 -0.30 -0.55 8.40 7.98 1xdlC1 ALA 311 HA -0.03 0.00 0.42 -0.75 4.34 3.98 1xdlC1 ALA 311 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 1xdlC1 ALA 312 H 0.08 0.30 -0.54 -0.55 8.40 7.69 1xdlC1 ALA 312 HA 0.05 0.09 0.56 -0.75 4.34 4.28 1xdlC1 ALA 312 HB3 0.09 -0.01 -0.03 -0.04 1.41 1.42 1xdlC1 TRP 313 H 0.19 0.26 -0.27 -0.55 7.97 7.61 1xdlC1 TRP 313 HA -0.01 0.11 0.62 -0.75 4.62 4.59 1xdlC1 TRP 313 HB2 0.00 0.02 0.05 -0.04 3.23 3.26 1xdlC1 TRP 313 HB3 -0.19 0.09 0.21 -0.04 3.23 3.30 1xdlC1 TRP 313 HD1 0.02 0.07 -0.29 -0.04 7.22 6.98 1xdlC1 TRP 313 HE1 0.03 -0.00 -0.40 -0.04 10.20 9.78 1xdlC1 TRP 313 HE3 -0.50 0.09 0.02 -0.04 7.59 7.16 1xdlC1 TRP 313 HZ2 0.04 0.03 -0.02 -0.04 7.44 7.45 1xdlC1 TRP 313 HZ3 -0.14 0.01 -0.05 -0.04 7.13 6.91 1xdlC1 TRP 313 HH2 0.04 0.00 0.03 -0.04 7.19 7.22 1xdlC1 GLY 314 H -0.06 0.51 0.10 -0.55 8.43 8.43 1xdlC1 GLY 314 HA2 -0.30 0.06 0.33 -0.51 4.01 3.59 1xdlC1 GLY 314 HA3 -0.24 0.10 0.30 -0.51 4.01 3.66 1xdlC1 GLY 315 H -2.42 -0.01 -0.61 -0.55 8.43 4.85 1xdlC1 GLY 315 HA2 -2.16 -0.08 0.26 -0.51 4.01 1.53 1xdlC1 GLY 315 HA3 -0.80 0.20 0.60 -0.51 4.01 3.50 1xdlC1 LYS 316 H -0.50 0.48 -0.41 -0.55 8.42 7.43 1xdlC1 LYS 316 HA -0.11 0.07 0.55 -0.75 4.32 4.07 1xdlC1 LYS 316 HB2 -0.06 0.02 0.23 -0.04 1.87 2.02 1xdlC1 LYS 316 HB3 -0.04 -0.07 0.10 -0.04 1.79 1.73 1xdlC1 LYS 316 HG2 -0.14 0.01 0.01 -0.04 1.46 1.29 1xdlC1 LYS 316 HG3 -0.18 0.18 0.03 -0.04 1.46 1.45 1xdlC1 LYS 316 HD2 -0.05 -0.03 0.02 -0.04 1.69 1.59 1xdlC1 LYS 316 HD3 -0.05 -0.04 0.02 -0.04 1.68 1.56 1xdlC1 LYS 316 HE2 -0.05 -0.03 0.01 -0.04 2.99 2.88 1xdlC1 LYS 316 HE3 -0.09 0.04 0.02 -0.04 2.99 2.92 1xdlC1 ALA 317 H 0.11 0.32 0.26 -0.55 8.40 8.54 1xdlC1 ALA 317 HA 0.45 0.04 0.26 -0.75 4.34 4.33 1xdlC1 ALA 317 HB3 0.18 0.02 0.12 -0.04 1.41 1.69 1xdlC1 ALA 318 H 0.07 -0.05 -1.17 -0.55 8.40 6.70 1xdlC1 ALA 318 HA 0.07 0.10 0.53 -0.75 4.34 4.29 1xdlC1 ALA 318 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1xdlC1 ASN 319 H 0.15 0.91 -0.02 -0.55 8.53 9.02 1xdlC1 ASN 319 HA 0.09 0.13 0.87 -0.75 4.76 5.09 1xdlC1 ASN 319 HB2 0.16 0.10 0.26 -0.04 2.88 3.36 1xdlC1 ASN 319 HB3 0.10 -0.00 0.28 -0.04 2.79 3.13 1xdlC1 ASN 319 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.93 1xdlC1 ASN 319 HD22 0.04 -0.01 -0.06 -0.04 7.74 7.67 1xdlC1 LYS 320 H 0.13 0.33 -0.44 -0.55 8.42 7.88 1xdlC1 LYS 320 HA 0.11 0.03 0.35 -0.75 4.32 4.06 1xdlC1 LYS 320 HB2 0.10 0.16 0.12 -0.04 1.87 2.20 1xdlC1 LYS 320 HB3 0.07 -0.01 0.07 -0.04 1.79 1.88 1xdlC1 LYS 320 HG2 0.03 -0.02 -0.29 -0.04 1.46 1.15 1xdlC1 LYS 320 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 1xdlC1 LYS 320 HD2 0.04 0.02 0.00 -0.04 1.69 1.71 1xdlC1 LYS 320 HD3 0.04 -0.00 -0.04 -0.04 1.68 1.64 1xdlC1 LYS 320 HE2 0.03 0.01 -0.04 -0.04 2.99 2.96 1xdlC1 LYS 320 HE3 0.02 0.01 -0.09 -0.04 2.99 2.90 1xdlC1 GLU 321 H 0.07 0.17 -0.16 -0.55 8.60 8.13 1xdlC1 GLU 321 HA 0.06 0.10 0.42 -0.75 4.29 4.11 1xdlC1 GLU 321 HB2 0.05 0.03 0.06 -0.04 2.09 2.19 1xdlC1 GLU 321 HB3 0.05 0.01 0.02 -0.04 1.99 2.04 1xdlC1 GLU 321 HG2 0.05 0.00 -0.18 -0.04 2.34 2.17 1xdlC1 GLU 321 HG3 0.05 0.01 0.01 -0.04 2.34 2.37 1xdlC1 ALA 322 H 0.08 0.12 -0.28 -0.55 8.40 7.77 1xdlC1 ALA 322 HA 0.07 0.04 0.40 -0.75 4.34 4.10 1xdlC1 ALA 322 HB3 0.08 0.07 0.10 -0.04 1.41 1.61 1xdlC1 THR 323 H 0.13 0.54 -0.20 -0.55 8.28 8.20 1xdlC1 THR 323 HA 0.15 0.08 0.47 -0.75 4.39 4.33 1xdlC1 THR 323 HB 0.07 0.06 0.11 -0.04 4.32 4.53 1xdlC1 THR 323 HG23 0.16 0.08 -0.16 -0.04 1.22 1.26 1xdlC1 GLN 324 H 0.08 0.59 -0.06 -0.55 8.47 8.53 1xdlC1 GLN 324 HA 0.14 -0.00 0.29 -0.75 4.36 4.04 1xdlC1 GLN 324 HB2 0.07 0.07 0.09 -0.04 2.15 2.34 1xdlC1 GLN 324 HB3 0.10 -0.04 0.06 -0.04 2.02 2.10 1xdlC1 GLN 324 HG2 -0.01 -0.04 -0.14 -0.04 2.40 2.17 1xdlC1 GLN 324 HG3 0.02 0.28 0.08 -0.04 2.39 2.72 1xdlC1 GLN 324 HE21 0.04 0.01 -0.11 -0.04 6.97 6.86 1xdlC1 GLN 324 HE22 0.04 -0.02 -0.12 -0.04 7.69 7.55 1xdlC1 GLU 325 H 0.10 0.31 -0.74 -0.55 8.60 7.73 1xdlC1 GLU 325 HA 0.07 0.09 0.71 -0.75 4.29 4.41 1xdlC1 GLU 325 HB2 0.07 0.15 0.19 -0.04 2.09 2.46 1xdlC1 GLU 325 HB3 0.05 -0.05 -0.01 -0.04 1.99 1.94 1xdlC1 GLU 325 HG2 0.06 0.20 0.00 -0.04 2.34 2.56 1xdlC1 GLU 325 HG3 0.05 -0.05 -0.02 -0.04 2.34 2.28 1xdlC1 ALA 326 H 0.10 0.57 0.14 -0.55 8.40 8.67 1xdlC1 ALA 326 HA 0.07 0.02 0.40 -0.75 4.34 4.07 1xdlC1 ALA 326 HB3 0.10 -0.02 -0.06 -0.04 1.41 1.39 1xdlC1 PHE 327 H 0.23 0.39 -0.49 -0.55 8.34 7.92 1xdlC1 PHE 327 HA 0.04 0.15 0.67 -0.75 4.62 4.74 1xdlC1 PHE 327 HB2 0.04 -0.09 0.05 -0.04 3.15 3.11 1xdlC1 PHE 327 HB3 0.02 0.07 0.02 -0.04 3.06 3.14 1xdlC1 PHE 327 HD2 0.02 0.10 -0.03 -0.04 7.28 7.33 1xdlC1 PHE 327 HE2 0.03 0.03 -0.07 -0.04 7.38 7.33 1xdlC1 PHE 327 HZ 0.05 0.05 -0.08 -0.04 7.32 7.30 1xdlC1 MET 328 H 0.10 0.35 -0.14 -0.55 8.47 8.24 1xdlC1 MET 328 HA -0.23 0.06 0.49 -0.75 4.52 4.09 1xdlC1 MET 328 HB2 0.04 0.04 0.32 -0.04 2.15 2.50 1xdlC1 MET 328 HB3 -0.00 -0.05 0.04 -0.04 2.03 1.98 1xdlC1 MET 328 HG2 0.15 0.18 0.17 -0.04 2.63 3.09 1xdlC1 MET 328 HG3 0.07 -0.09 0.05 -0.04 2.56 2.54 1xdlC1 MET 328 HE3 0.03 -0.01 -0.05 -0.04 2.10 2.02 1xdlC1 LYS 329 H -0.01 0.55 -0.25 -0.55 8.42 8.16 1xdlC1 LYS 329 HA -0.01 0.06 0.41 -0.75 4.32 4.02 1xdlC1 LYS 329 HB2 0.02 0.09 0.07 -0.04 1.87 2.01 1xdlC1 LYS 329 HB3 0.01 0.04 0.10 -0.04 1.79 1.90 1xdlC1 LYS 329 HG2 0.03 -0.03 -0.13 -0.04 1.46 1.29 1xdlC1 LYS 329 HG3 0.03 0.01 0.02 -0.04 1.46 1.47 1xdlC1 LYS 329 HD2 0.03 0.00 -0.03 -0.04 1.69 1.65 1xdlC1 LYS 329 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 1xdlC1 LYS 329 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.96 1xdlC1 LYS 329 HE3 0.04 0.02 -0.02 -0.04 2.99 2.99 1xdlC1 ARG 330 H -0.06 0.34 -0.14 -0.55 8.46 8.05 1xdlC1 ARG 330 HA -0.08 -0.00 0.44 -0.75 4.34 3.94 1xdlC1 ARG 330 HB2 -0.04 0.14 0.26 -0.04 1.90 2.22 1xdlC1 ARG 330 HB3 -0.06 -0.02 0.06 -0.04 1.80 1.75 1xdlC1 ARG 330 HG2 0.03 -0.14 0.04 -0.04 1.67 1.56 1xdlC1 ARG 330 HG3 -0.03 0.05 0.15 -0.04 1.67 1.79 1xdlC1 ARG 330 HD2 0.01 0.22 0.11 -0.04 3.22 3.52 1xdlC1 ARG 330 HD3 0.02 -0.14 0.00 -0.04 3.22 3.06 1xdlC1 ALA 331 H -0.34 0.56 -0.21 -0.55 8.40 7.86 1xdlC1 ALA 331 HA -0.22 -0.01 0.34 -0.75 4.34 3.70 1xdlC1 ALA 331 HB3 -0.48 0.02 0.08 -0.04 1.41 0.98 1xdlC1 MET 332 H -0.12 0.54 -0.16 -0.55 8.47 8.18 1xdlC1 MET 332 HA -0.03 0.13 0.51 -0.75 4.52 4.37 1xdlC1 MET 332 HB2 -0.02 0.06 0.19 -0.04 2.15 2.33 1xdlC1 MET 332 HB3 -0.00 -0.05 0.00 -0.04 2.03 1.94 1xdlC1 MET 332 HG2 -0.01 0.04 0.00 -0.04 2.63 2.62 1xdlC1 MET 332 HG3 -0.05 0.07 0.07 -0.04 2.56 2.61 1xdlC1 MET 332 HE3 -0.01 -0.03 -0.08 -0.04 2.10 1.94 1xdlC1 ALA 333 H -0.04 0.73 -0.00 -0.55 8.40 8.54 1xdlC1 ALA 333 HA 0.20 -0.01 0.38 -0.75 4.34 4.15 1xdlC1 ALA 333 HB3 -0.01 -0.00 0.12 -0.04 1.41 1.47 1xdlC1 ASN 334 H -0.28 0.63 -0.19 -0.55 8.53 8.14 1xdlC1 ASN 334 HA -0.36 -0.05 0.59 -0.75 4.76 4.18 1xdlC1 ASN 334 HB2 -1.00 0.19 0.04 -0.04 2.88 2.07 1xdlC1 ASN 334 HB3 -1.68 -0.01 0.01 -0.04 2.79 1.06 1xdlC1 ASN 334 HD21 -0.15 -0.07 -0.04 -0.04 7.03 6.72 1xdlC1 ASN 334 HD22 -0.27 0.34 0.10 -0.04 7.74 7.86 1xdlC1 CYS 335 H -0.11 0.37 -0.34 -0.55 8.50 7.87 1xdlC1 CYS 335 HA 0.19 0.32 0.67 -0.75 4.58 5.01 1xdlC1 CYS 335 HB2 0.07 -0.01 0.28 -0.04 2.97 3.27 1xdlC1 CYS 335 HB3 0.02 0.01 0.22 -0.04 2.97 3.17 1xdlC1 GLN 336 H 0.01 0.34 -0.32 -0.55 8.47 7.96 1xdlC1 GLN 336 HA 0.06 0.15 0.56 -0.75 4.36 4.37 1xdlC1 GLN 336 HB2 0.26 0.09 0.07 -0.04 2.15 2.53 1xdlC1 GLN 336 HB3 0.12 -0.09 -0.29 -0.04 2.02 1.72 1xdlC1 GLN 336 HG2 0.05 0.02 -0.10 -0.04 2.40 2.33 1xdlC1 GLN 336 HG3 0.10 0.23 0.02 -0.04 2.39 2.69 1xdlC1 GLN 336 HE21 0.01 -0.06 -0.05 -0.04 6.97 6.84 1xdlC1 GLN 336 HE22 0.03 0.04 -0.07 -0.04 7.69 7.65 1xdlC1 ALA 337 H -0.06 0.32 0.03 -0.55 8.40 8.14 1xdlC1 ALA 337 HA 0.03 -0.07 0.42 -0.75 4.34 3.96 1xdlC1 ALA 337 HB3 -0.15 -0.01 0.10 -0.04 1.41 1.30 1xdlC1 ALA 338 H 0.05 0.35 -0.50 -0.55 8.40 7.75 1xdlC1 ALA 338 HA 0.12 0.22 0.49 -0.75 4.34 4.42 1xdlC1 ALA 338 HB3 0.18 0.04 0.07 -0.04 1.41 1.66 1xdlC1 LYS 339 H 0.06 0.02 -0.68 -0.55 8.42 7.26 1xdlC1 LYS 339 HA 0.04 0.12 0.72 -0.75 4.32 4.45 1xdlC1 LYS 339 HB2 0.05 -0.05 0.28 -0.04 1.87 2.11 1xdlC1 LYS 339 HB3 0.04 -0.13 0.12 -0.04 1.79 1.77 1xdlC1 LYS 339 HG2 0.05 0.10 0.01 -0.04 1.46 1.58 1xdlC1 LYS 339 HG3 0.04 -0.05 0.02 -0.04 1.46 1.42 1xdlC1 LYS 339 HD2 0.02 -0.08 0.04 -0.04 1.69 1.64 1xdlC1 LYS 339 HD3 0.03 0.03 0.00 -0.04 1.68 1.70 1xdlC1 LYS 339 HE2 0.02 0.07 -0.31 -0.04 2.99 2.73 1xdlC1 LYS 339 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.88 1xdlC1 GLY 340 H 0.05 0.20 -0.18 -0.55 8.43 7.96 1xdlC1 GLY 340 HA2 0.05 -0.06 0.33 -0.51 4.01 3.83 1xdlC1 GLY 340 HA3 0.04 0.11 0.31 -0.51 4.01 3.96 1xdlC1 GLN 341 H 0.07 0.36 -0.35 -0.55 8.47 8.00 1xdlC1 GLN 341 HA 0.03 0.15 0.68 -0.75 4.36 4.47 1xdlC1 GLN 341 HB2 0.04 -0.01 -0.01 -0.04 2.15 2.13 1xdlC1 GLN 341 HB3 0.02 -0.10 0.10 -0.04 2.02 2.00 1xdlC1 GLN 341 HG2 0.02 -0.06 -0.05 -0.04 2.40 2.26 1xdlC1 GLN 341 HG3 0.03 0.35 -0.30 -0.04 2.39 2.43 1xdlC1 GLN 341 HE21 0.01 -0.06 0.01 -0.04 6.97 6.89 1xdlC1 GLN 341 HE22 0.01 0.07 0.00 -0.04 7.69 7.74 1xdlC1 TYR 342 H 0.15 0.10 -0.36 -0.55 8.29 7.62 1xdlC1 TYR 342 HA -0.01 0.07 0.43 -0.75 4.56 4.30 1xdlC1 TYR 342 HB2 -0.02 -0.02 -0.12 -0.04 3.06 2.86 1xdlC1 TYR 342 HB3 -0.02 -0.02 -0.08 -0.04 2.98 2.82 1xdlC1 TYR 342 HD2 -0.04 0.02 -0.11 -0.04 7.15 6.98 1xdlC1 TYR 342 HE2 -0.08 -0.08 -0.05 -0.04 6.85 6.60 1xdlC1 VAL 343 H -0.71 0.22 0.18 -0.55 8.24 7.38 1xdlC1 VAL 343 HA -0.11 0.14 0.78 -0.75 4.13 4.18 1xdlC1 VAL 343 HB -0.20 0.00 0.06 -0.04 2.12 1.95 1xdlC1 VAL 343 HG13 -0.08 -0.03 -0.09 -0.04 0.97 0.73 1xdlC1 VAL 343 HG23 -0.07 0.07 -0.20 -0.04 0.95 0.72 1xdlC1 HIS 344 H 0.02 0.15 0.00 -0.55 8.41 8.04 1xdlC1 HIS 344 HA -0.12 0.24 0.65 -0.75 4.63 4.65 1xdlC1 HIS 344 HB2 0.06 0.03 -0.06 -0.04 3.26 3.25 1xdlC1 HIS 344 HB3 -0.00 0.02 0.06 -0.04 3.20 3.24 1xdlC1 HIS 344 HD2 0.03 0.05 0.04 -0.04 6.97 7.05 1xdlC1 HIS 344 HE1 0.03 -0.02 -0.00 -0.04 7.75 7.71