============================================================================= 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 1 1.000 74.004 59.692 85.942 -99.200 -91.000 PHE 55 1.000 45.645 31.269 58.626 -99.200 -91.000 PHE 60 1.000 47.581 39.890 60.191 -99.200 -91.000 PHE 76 1.000 59.129 35.800 60.361 -99.200 -91.000 HIS 77 0.900 61.903 41.919 58.980 -99.200 -91.000 TYR 81 0.840 58.784 45.876 56.806 -99.200 -91.000 PHE 90 1.000 48.697 41.532 55.378 -99.200 -91.000 TYR 118 0.840 61.389 45.556 63.349 -99.200 -91.000 PHE 125 1.000 52.597 44.374 70.940 -99.200 -91.000 TRP 128 1.040 64.662 38.082 73.838 -99.200 -91.000 TRP6 128 1.020 66.382 38.161 72.230 -99.200 -91.000 TYR 144 0.840 62.398 41.786 74.680 -99.200 -91.000 HIS 161 0.900 59.175 21.487 90.844 -99.200 -91.000 TYR 164 0.840 61.123 25.562 94.416 -99.200 -91.000 TYR 174 0.840 57.986 40.893 86.363 -99.200 -91.000 HIS 180 0.900 69.435 44.643 83.661 -99.200 -91.000 HIS 181 0.900 65.451 53.633 86.850 -99.200 -91.000 TYR 183 0.840 57.110 53.539 83.063 -99.200 -91.000 TYR 197 0.840 47.277 19.144 88.150 -99.200 -91.000 HIS 211 0.900 49.124 35.948 95.311 -99.200 -91.000 PHE 223 1.000 47.946 33.827 82.560 -99.200 -91.000 TRP 249 1.040 49.626 41.860 88.450 -99.200 -91.000 TRP6 249 1.020 48.819 39.686 88.880 -99.200 -91.000 PHE 253 1.000 42.990 36.897 74.246 -99.200 -91.000 TYR 255 0.840 45.507 32.196 74.764 -99.200 -91.000 TRP 267 1.040 42.718 29.619 53.632 -99.200 -91.000 TRP6 267 1.020 45.081 29.469 53.706 -99.200 -91.000 PHE 281 1.000 41.073 36.015 64.221 -99.200 -91.000 TYR 296 0.840 33.994 30.319 76.934 -99.200 -91.000 HIS 298 0.900 33.025 24.701 77.342 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xdlB1 PHE 4 HA 0.03 -0.04 0.18 -0.75 4.62 4.03 1xdlB1 PHE 4 HB2 0.03 -0.02 0.12 -0.04 3.15 3.24 1xdlB1 PHE 4 HB3 0.02 0.01 0.02 -0.04 3.06 3.06 1xdlB1 PHE 4 HD2 0.01 0.01 0.02 -0.04 7.28 7.28 1xdlB1 PHE 4 HE2 0.00 -0.02 0.01 -0.04 7.38 7.33 1xdlB1 PHE 4 HZ 0.00 -0.03 0.01 -0.04 7.32 7.26 1xdlB1 PRO 5 HA 0.09 0.05 0.56 -0.51 4.44 4.62 1xdlB1 PRO 5 HB2 -0.01 0.07 0.13 -0.04 2.28 2.43 1xdlB1 PRO 5 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.08 1xdlB1 PRO 5 HG2 0.05 -0.04 0.10 -0.04 2.03 2.10 1xdlB1 PRO 5 HG3 0.20 0.05 0.06 -0.04 2.03 2.31 1xdlB1 PRO 5 HD2 -0.01 0.02 0.18 -0.04 3.68 3.83 1xdlB1 PRO 5 HD3 0.02 0.26 0.17 -0.04 3.65 4.06 1xdlB1 ALA 6 H -0.19 0.21 0.22 -0.55 8.40 8.09 1xdlB1 ALA 6 HA -0.02 0.05 0.37 -0.75 4.34 3.99 1xdlB1 ALA 6 HB3 -0.08 0.03 0.12 -0.04 1.41 1.44 1xdlB1 LEU 7 H -0.14 0.06 -0.29 -0.55 8.37 7.46 1xdlB1 LEU 7 HA -0.08 0.22 0.87 -0.75 4.35 4.61 1xdlB1 LEU 7 HB2 -0.22 -0.06 -0.15 -0.04 1.64 1.17 1xdlB1 LEU 7 HB3 -0.16 -0.07 0.03 -0.04 1.64 1.40 1xdlB1 LEU 7 HG -0.11 -0.14 -0.52 -0.04 1.64 0.83 1xdlB1 LEU 7 HD13 -0.17 -0.01 -0.11 -0.04 0.93 0.59 1xdlB1 LEU 7 HD23 -0.07 0.02 -0.14 -0.04 0.89 0.66 1xdlB1 THR 8 H -0.09 0.16 0.19 -0.55 8.28 7.98 1xdlB1 THR 8 HA -0.06 0.25 0.90 -0.75 4.39 4.73 1xdlB1 THR 8 HB -0.04 -0.01 0.12 -0.04 4.32 4.34 1xdlB1 THR 8 HG23 -0.04 0.05 -0.07 -0.04 1.22 1.13 1xdlB1 GLN 9 H -0.05 0.22 0.14 -0.55 8.47 8.22 1xdlB1 GLN 9 HA -0.08 0.08 0.32 -0.75 4.36 3.92 1xdlB1 GLN 9 HB2 -0.03 -0.05 0.11 -0.04 2.15 2.14 1xdlB1 GLN 9 HB3 -0.03 0.06 0.05 -0.04 2.02 2.06 1xdlB1 GLN 9 HG2 -0.03 -0.02 0.16 -0.04 2.40 2.46 1xdlB1 GLN 9 HG3 -0.02 0.03 0.07 -0.04 2.39 2.43 1xdlB1 GLN 9 HE21 0.00 0.04 0.02 -0.04 6.97 6.99 1xdlB1 GLN 9 HE22 -0.02 0.00 0.04 -0.04 7.69 7.68 1xdlB1 GLU 10 H -0.05 0.02 -0.33 -0.55 8.60 7.70 1xdlB1 GLU 10 HA -0.03 0.07 0.47 -0.75 4.29 4.05 1xdlB1 GLU 10 HB2 -0.04 -0.07 0.14 -0.04 2.09 2.09 1xdlB1 GLU 10 HB3 -0.03 0.09 0.01 -0.04 1.99 2.02 1xdlB1 GLU 10 HG2 -0.02 0.04 0.05 -0.04 2.34 2.37 1xdlB1 GLU 10 HG3 -0.02 -0.05 0.04 -0.04 2.34 2.27 1xdlB1 GLN 11 H -0.06 0.04 0.09 -0.55 8.47 8.00 1xdlB1 GLN 11 HA -0.05 0.05 0.40 -0.75 4.36 4.00 1xdlB1 GLN 11 HB2 -0.11 -0.15 0.22 -0.04 2.15 2.08 1xdlB1 GLN 11 HB3 -0.09 0.19 0.10 -0.04 2.02 2.18 1xdlB1 GLN 11 HG2 -0.04 0.09 0.16 -0.04 2.40 2.56 1xdlB1 GLN 11 HG3 -0.05 -0.12 0.19 -0.04 2.39 2.37 1xdlB1 GLN 11 HE21 -0.03 0.07 0.18 -0.04 6.97 7.14 1xdlB1 GLN 11 HE22 -0.03 0.09 0.17 -0.04 7.69 7.88 1xdlB1 LYS 12 H -0.20 0.29 -0.55 -0.55 8.42 7.41 1xdlB1 LYS 12 HA -0.46 0.07 0.50 -0.75 4.32 3.67 1xdlB1 LYS 12 HB2 -0.29 0.12 0.07 -0.04 1.87 1.73 1xdlB1 LYS 12 HB3 -0.60 -0.02 -0.03 -0.04 1.79 1.10 1xdlB1 LYS 12 HG2 -1.74 0.02 -0.06 -0.04 1.46 -0.36 1xdlB1 LYS 12 HG3 -0.50 -0.05 -0.21 -0.04 1.46 0.67 1xdlB1 LYS 12 HD2 -0.41 0.00 -0.06 -0.04 1.69 1.18 1xdlB1 LYS 12 HD3 -0.37 0.01 -0.11 -0.04 1.68 1.17 1xdlB1 LYS 12 HE2 -0.18 -0.06 -0.36 -0.04 2.99 2.35 1xdlB1 LYS 12 HE3 -0.15 0.02 -0.08 -0.04 2.99 2.75 1xdlB1 LYS 13 H -0.08 0.51 0.17 -0.55 8.42 8.46 1xdlB1 LYS 13 HA 0.02 -0.05 0.36 -0.75 4.32 3.90 1xdlB1 LYS 13 HB2 -0.01 -0.03 0.21 -0.04 1.87 2.00 1xdlB1 LYS 13 HB3 -0.02 0.11 0.27 -0.04 1.79 2.11 1xdlB1 LYS 13 HG2 0.01 0.03 -0.23 -0.04 1.46 1.23 1xdlB1 LYS 13 HG3 0.01 -0.03 0.06 -0.04 1.46 1.46 1xdlB1 LYS 13 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.62 1xdlB1 LYS 13 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.61 1xdlB1 LYS 13 HE2 0.01 0.03 -0.03 -0.04 2.99 2.95 1xdlB1 LYS 13 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1xdlB1 GLU 14 H -0.02 0.41 -0.32 -0.55 8.60 8.13 1xdlB1 GLU 14 HA 0.01 -0.02 0.44 -0.75 4.29 3.97 1xdlB1 GLU 14 HB2 -0.00 -0.12 0.05 -0.04 2.09 1.98 1xdlB1 GLU 14 HB3 -0.01 0.13 0.15 -0.04 1.99 2.22 1xdlB1 GLU 14 HG2 0.02 0.19 -0.17 -0.04 2.34 2.34 1xdlB1 GLU 14 HG3 0.02 -0.07 0.02 -0.04 2.34 2.27 1xdlB1 LEU 15 H 0.00 0.48 0.10 -0.55 8.37 8.41 1xdlB1 LEU 15 HA 0.06 0.12 0.42 -0.75 4.35 4.19 1xdlB1 LEU 15 HB2 0.13 -0.09 0.29 -0.04 1.64 1.92 1xdlB1 LEU 15 HB3 0.14 0.02 0.19 -0.04 1.64 1.95 1xdlB1 LEU 15 HG -0.01 0.27 0.26 -0.04 1.64 2.11 1xdlB1 LEU 15 HD13 0.00 -0.03 0.05 -0.04 0.93 0.90 1xdlB1 LEU 15 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.86 1xdlB1 SER 16 H 0.15 0.65 -0.10 -0.55 8.46 8.61 1xdlB1 SER 16 HA 0.08 0.20 0.51 -0.75 4.49 4.53 1xdlB1 SER 16 HB2 0.09 -0.03 -0.01 -0.04 3.95 3.96 1xdlB1 SER 16 HB3 0.26 -0.09 -0.08 -0.04 3.93 3.98 1xdlB1 GLU 17 H 0.05 0.64 -0.04 -0.55 8.60 8.71 1xdlB1 GLU 17 HA 0.02 -0.06 0.40 -0.75 4.29 3.89 1xdlB1 GLU 17 HB2 0.03 0.34 0.32 -0.04 2.09 2.73 1xdlB1 GLU 17 HB3 0.02 -0.01 -0.01 -0.04 1.99 1.96 1xdlB1 GLU 17 HG2 0.02 -0.05 0.09 -0.04 2.34 2.35 1xdlB1 GLU 17 HG3 0.02 -0.04 0.08 -0.04 2.34 2.36 1xdlB1 ILE 18 H 0.03 0.50 -0.39 -0.55 8.25 7.85 1xdlB1 ILE 18 HA 0.02 0.02 0.48 -0.75 4.18 3.95 1xdlB1 ILE 18 HB 0.04 0.18 0.06 -0.04 1.89 2.14 1xdlB1 ILE 18 HG12 0.04 -0.13 -0.04 -0.04 1.49 1.33 1xdlB1 ILE 18 HG13 0.04 0.37 0.10 -0.04 1.21 1.68 1xdlB1 ILE 18 HG23 0.07 -0.03 -0.24 -0.04 0.93 0.69 1xdlB1 ILE 18 HD13 0.06 -0.02 -0.04 -0.04 0.88 0.85 1xdlB1 ALA 19 H 0.01 0.58 0.07 -0.55 8.40 8.52 1xdlB1 ALA 19 HA -0.08 -0.05 0.32 -0.75 4.34 3.77 1xdlB1 ALA 19 HB3 -0.02 0.05 0.15 -0.04 1.41 1.55 1xdlB1 GLN 20 H -0.01 0.65 -0.10 -0.55 8.47 8.48 1xdlB1 GLN 20 HA -0.02 0.06 0.45 -0.75 4.36 4.09 1xdlB1 GLN 20 HB2 0.00 0.10 0.11 -0.04 2.15 2.33 1xdlB1 GLN 20 HB3 -0.00 -0.06 0.00 -0.04 2.02 1.92 1xdlB1 GLN 20 HG2 0.00 -0.00 0.06 -0.04 2.40 2.41 1xdlB1 GLN 20 HG3 0.00 0.08 0.09 -0.04 2.39 2.53 1xdlB1 GLN 20 HE21 0.02 -0.10 -0.03 -0.04 6.97 6.82 1xdlB1 GLN 20 HE22 0.02 0.07 0.00 -0.04 7.69 7.75 1xdlB1 SER 21 H -0.01 0.45 -0.20 -0.55 8.46 8.15 1xdlB1 SER 21 HA -0.01 -0.05 0.34 -0.75 4.49 4.02 1xdlB1 SER 21 HB2 0.00 -0.10 0.15 -0.04 3.95 3.96 1xdlB1 SER 21 HB3 0.00 0.36 0.29 -0.04 3.93 4.53 1xdlB1 ILE 22 H -0.07 0.29 -0.99 -0.55 8.25 6.93 1xdlB1 ILE 22 HA -0.08 0.08 0.55 -0.75 4.18 3.97 1xdlB1 ILE 22 HB -0.20 0.20 -0.03 -0.04 1.89 1.82 1xdlB1 ILE 22 HG12 -0.13 -0.07 -0.22 -0.04 1.49 1.03 1xdlB1 ILE 22 HG13 -0.12 0.80 -0.04 -0.04 1.21 1.80 1xdlB1 ILE 22 HG23 -0.33 -0.06 -0.24 -0.04 0.93 0.25 1xdlB1 ILE 22 HD13 -0.62 -0.06 -0.23 -0.04 0.88 -0.07 1xdlB1 VAL 23 H -0.07 0.46 -0.02 -0.55 8.24 8.06 1xdlB1 VAL 23 HA -0.10 0.31 0.74 -0.75 4.13 4.33 1xdlB1 VAL 23 HB -0.04 -0.04 0.04 -0.04 2.12 2.04 1xdlB1 VAL 23 HG13 -0.13 -0.02 -0.18 -0.04 0.97 0.60 1xdlB1 VAL 23 HG23 -0.05 0.05 -0.02 -0.04 0.95 0.90 1xdlB1 ALA 24 H -0.03 0.30 -0.06 -0.55 8.40 8.06 1xdlB1 ALA 24 HA -0.01 0.01 0.31 -0.75 4.34 3.90 1xdlB1 ALA 24 HB3 -0.01 -0.01 -0.03 -0.04 1.41 1.33 1xdlB1 ASN 25 H -0.00 0.10 -0.32 -0.55 8.53 7.76 1xdlB1 ASN 25 HA 0.01 0.21 1.00 -0.75 4.76 5.22 1xdlB1 ASN 25 HB2 0.01 0.04 0.15 -0.04 2.88 3.04 1xdlB1 ASN 25 HB3 0.01 -0.01 0.08 -0.04 2.79 2.82 1xdlB1 ASN 25 HD21 0.00 -0.06 -0.15 -0.04 7.03 6.78 1xdlB1 ASN 25 HD22 0.01 0.12 -0.10 -0.04 7.74 7.73 1xdlB1 GLY 26 H 0.02 0.27 -0.01 -0.55 8.43 8.16 1xdlB1 GLY 26 HA2 0.05 0.07 0.22 -0.51 4.01 3.84 1xdlB1 GLY 26 HA3 0.05 0.04 0.30 -0.51 4.01 3.90 1xdlB1 LYS 27 H -0.01 -0.06 -0.82 -0.55 8.42 6.99 1xdlB1 LYS 27 HA 0.04 0.13 0.42 -0.75 4.32 4.15 1xdlB1 LYS 27 HB2 -0.03 -0.22 -0.36 -0.04 1.87 1.23 1xdlB1 LYS 27 HB3 -0.06 0.10 -0.28 -0.04 1.79 1.51 1xdlB1 LYS 27 HG2 0.02 -0.23 -0.75 -0.04 1.46 0.45 1xdlB1 LYS 27 HG3 0.02 0.20 -0.45 -0.04 1.46 1.19 1xdlB1 LYS 27 HD2 -0.00 0.08 -0.56 -0.04 1.69 1.17 1xdlB1 LYS 27 HD3 0.01 0.05 -0.39 -0.04 1.68 1.31 1xdlB1 LYS 27 HE2 0.00 -0.04 -0.16 -0.04 2.99 2.75 1xdlB1 LYS 27 HE3 -0.01 -0.09 -0.28 -0.04 2.99 2.57 1xdlB1 GLY 28 H -0.13 0.42 0.16 -0.55 8.43 8.34 1xdlB1 GLY 28 HA2 -0.74 0.14 0.94 -0.51 4.01 3.84 1xdlB1 GLY 28 HA3 -2.53 -0.03 0.40 -0.51 4.01 1.34 1xdlB1 ILE 29 H -0.77 0.75 0.44 -0.55 8.25 8.12 1xdlB1 ILE 29 HA -0.09 0.34 1.13 -0.75 4.18 4.81 1xdlB1 ILE 29 HB -0.17 0.05 0.19 -0.04 1.89 1.91 1xdlB1 ILE 29 HG12 -0.17 0.03 -0.09 -0.04 1.49 1.21 1xdlB1 ILE 29 HG13 -0.27 0.05 -0.28 -0.04 1.21 0.68 1xdlB1 ILE 29 HG23 0.09 -0.06 -0.29 -0.04 0.93 0.64 1xdlB1 ILE 29 HD13 -0.35 -0.01 -0.18 -0.04 0.88 0.30 1xdlB1 LEU 30 H 0.10 0.67 0.47 -0.55 8.37 9.06 1xdlB1 LEU 30 HA 0.18 0.23 1.02 -0.75 4.35 5.03 1xdlB1 LEU 30 HB2 0.21 0.08 -0.02 -0.04 1.64 1.87 1xdlB1 LEU 30 HB3 0.15 0.03 0.13 -0.04 1.64 1.92 1xdlB1 LEU 30 HG 0.08 -0.10 -0.58 -0.04 1.64 1.00 1xdlB1 LEU 30 HD13 0.21 0.00 -0.02 -0.04 0.93 1.09 1xdlB1 LEU 30 HD23 -0.05 0.01 -0.15 -0.04 0.89 0.65 1xdlB1 ALA 31 H 0.14 0.52 0.24 -0.55 8.40 8.76 1xdlB1 ALA 31 HA 0.10 0.12 0.64 -0.75 4.34 4.45 1xdlB1 ALA 31 HB3 0.10 -0.04 -0.05 -0.04 1.41 1.37 1xdlB1 ALA 32 H 0.10 0.82 0.15 -0.55 8.40 8.93 1xdlB1 ALA 32 HA 0.05 0.06 0.81 -0.75 4.34 4.50 1xdlB1 ALA 32 HB3 0.27 0.07 0.08 -0.04 1.41 1.79 1xdlB1 ASP 33 H 0.07 0.10 -0.54 -0.55 8.40 7.48 1xdlB1 ASP 33 HA 0.18 0.13 0.63 -0.75 4.63 4.81 1xdlB1 ASP 33 HB2 0.04 -0.03 -0.11 -0.04 2.71 2.57 1xdlB1 ASP 33 HB3 0.06 0.08 -0.60 -0.04 2.70 2.21 1xdlB1 GLU 34 H 0.04 0.12 -0.14 -0.55 8.60 8.08 1xdlB1 GLU 34 HA -0.07 -0.02 0.35 -0.75 4.29 3.79 1xdlB1 GLU 34 HB2 0.05 0.05 0.05 -0.04 2.09 2.20 1xdlB1 GLU 34 HB3 -0.00 -0.08 -0.00 -0.04 1.99 1.86 1xdlB1 GLU 34 HG2 0.04 -0.00 -0.03 -0.04 2.34 2.31 1xdlB1 GLU 34 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 1xdlB1 SER 35 H -0.21 0.05 0.21 -0.55 8.46 7.97 1xdlB1 SER 35 HA -1.00 0.17 0.43 -0.75 4.49 3.33 1xdlB1 SER 35 HB2 -0.29 0.15 0.19 -0.04 3.95 3.96 1xdlB1 SER 35 HB3 -0.17 -0.18 0.15 -0.04 3.93 3.69 1xdlB1 VAL 36 H -0.16 0.18 0.17 -0.55 8.24 7.89 1xdlB1 VAL 36 HA 0.14 0.13 0.33 -0.75 4.13 3.98 1xdlB1 VAL 36 HB 0.08 -0.01 0.05 -0.04 2.12 2.20 1xdlB1 VAL 36 HG13 0.12 0.03 -0.02 -0.04 0.97 1.06 1xdlB1 VAL 36 HG23 0.36 0.01 0.10 -0.04 0.95 1.38 1xdlB1 GLY 37 H -0.03 0.03 -0.18 -0.55 8.43 7.69 1xdlB1 GLY 37 HA2 0.01 0.17 0.45 -0.51 4.01 4.13 1xdlB1 GLY 37 HA3 -0.02 0.06 0.26 -0.51 4.01 3.80 1xdlB1 THR 38 H -0.06 -0.02 -0.18 -0.55 8.28 7.46 1xdlB1 THR 38 HA -0.03 0.08 0.30 -0.75 4.39 3.99 1xdlB1 THR 38 HB -0.06 -0.01 0.10 -0.04 4.32 4.31 1xdlB1 THR 38 HG23 -0.03 0.02 -0.07 -0.04 1.22 1.10 1xdlB1 MET 39 H -0.01 0.59 -0.22 -0.55 8.47 8.28 1xdlB1 MET 39 HA 0.04 -0.06 0.26 -0.75 4.52 4.00 1xdlB1 MET 39 HB2 0.07 0.13 -0.07 -0.04 2.15 2.24 1xdlB1 MET 39 HB3 0.07 0.13 -0.07 -0.04 2.03 2.13 1xdlB1 MET 39 HG2 0.14 0.02 -0.07 -0.04 2.63 2.68 1xdlB1 MET 39 HG3 0.10 -0.04 -0.12 -0.04 2.56 2.46 1xdlB1 MET 39 HE3 0.10 -0.03 0.02 -0.04 2.10 2.15 1xdlB1 GLY 40 H 0.02 0.32 -0.69 -0.55 8.43 7.53 1xdlB1 GLY 40 HA2 0.03 -0.03 0.29 -0.51 4.01 3.79 1xdlB1 GLY 40 HA3 0.02 0.09 0.29 -0.51 4.01 3.89 1xdlB1 ASN 41 H -0.00 0.50 0.11 -0.55 8.53 8.58 1xdlB1 ASN 41 HA -0.01 0.03 0.39 -0.75 4.76 4.42 1xdlB1 ASN 41 HB2 -0.01 -0.03 0.09 -0.04 2.88 2.89 1xdlB1 ASN 41 HB3 -0.01 -0.02 0.06 -0.04 2.79 2.77 1xdlB1 ASN 41 HD21 -0.01 -0.05 -0.04 -0.04 7.03 6.89 1xdlB1 ASN 41 HD22 -0.01 0.01 0.02 -0.04 7.74 7.71 1xdlB1 ARG 42 H -0.00 0.44 -0.31 -0.55 8.46 8.03 1xdlB1 ARG 42 HA -0.01 -0.01 0.36 -0.75 4.34 3.92 1xdlB1 ARG 42 HB2 0.00 0.24 0.18 -0.04 1.90 2.29 1xdlB1 ARG 42 HB3 -0.02 -0.06 -0.01 -0.04 1.80 1.67 1xdlB1 ARG 42 HG2 0.00 0.06 -0.12 -0.04 1.67 1.56 1xdlB1 ARG 42 HG3 0.03 -0.07 -0.10 -0.04 1.67 1.49 1xdlB1 ARG 42 HD2 0.02 -0.04 -0.04 -0.04 3.22 3.12 1xdlB1 ARG 42 HD3 0.00 0.04 -0.02 -0.04 3.22 3.20 1xdlB1 LEU 43 H -0.00 0.80 0.11 -0.55 8.37 8.73 1xdlB1 LEU 43 HA -0.04 -0.07 0.23 -0.75 4.35 3.71 1xdlB1 LEU 43 HB2 0.02 0.11 -0.05 -0.04 1.64 1.68 1xdlB1 LEU 43 HB3 0.02 -0.09 -0.10 -0.04 1.64 1.42 1xdlB1 LEU 43 HG 0.05 0.18 0.03 -0.04 1.64 1.85 1xdlB1 LEU 43 HD13 0.13 -0.03 -0.20 -0.04 0.93 0.80 1xdlB1 LEU 43 HD23 0.16 -0.03 -0.08 -0.04 0.89 0.91 1xdlB1 GLN 44 H -0.02 0.33 -1.11 -0.55 8.47 7.14 1xdlB1 GLN 44 HA -0.03 0.01 0.53 -0.75 4.36 4.12 1xdlB1 GLN 44 HB2 -0.01 0.01 0.06 -0.04 2.15 2.17 1xdlB1 GLN 44 HB3 -0.02 0.31 0.26 -0.04 2.02 2.53 1xdlB1 GLN 44 HG2 -0.01 -0.08 0.00 -0.04 2.40 2.26 1xdlB1 GLN 44 HG3 -0.02 -0.01 -0.11 -0.04 2.39 2.21 1xdlB1 GLN 44 HE21 -0.03 -0.00 0.05 -0.04 6.97 6.95 1xdlB1 GLN 44 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.62 1xdlB1 ARG 45 H -0.03 0.64 0.14 -0.55 8.46 8.66 1xdlB1 ARG 45 HA -0.03 0.03 0.45 -0.75 4.34 4.04 1xdlB1 ARG 45 HB2 -0.03 -0.04 0.11 -0.04 1.90 1.90 1xdlB1 ARG 45 HB3 -0.02 -0.04 0.09 -0.04 1.80 1.78 1xdlB1 ARG 45 HG2 -0.02 -0.03 0.11 -0.04 1.67 1.69 1xdlB1 ARG 45 HG3 -0.02 0.30 0.33 -0.04 1.67 2.23 1xdlB1 ARG 45 HD2 -0.01 -0.07 0.04 -0.04 3.22 3.14 1xdlB1 ARG 45 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 1xdlB1 ILE 46 H -0.06 0.19 -0.21 -0.55 8.25 7.62 1xdlB1 ILE 46 HA -0.08 0.08 0.43 -0.75 4.18 3.86 1xdlB1 ILE 46 HB -0.19 -0.07 0.04 -0.04 1.89 1.63 1xdlB1 ILE 46 HG12 -0.08 -0.00 -0.08 -0.04 1.49 1.29 1xdlB1 ILE 46 HG13 -0.13 0.40 -0.13 -0.04 1.21 1.32 1xdlB1 ILE 46 HG23 -0.06 0.06 -0.05 -0.04 0.93 0.85 1xdlB1 ILE 46 HD13 -0.13 -0.06 -0.09 -0.04 0.88 0.56 1xdlB1 LYS 47 H -0.06 0.02 -1.31 -0.55 8.42 6.51 1xdlB1 LYS 47 HA -0.05 0.14 0.38 -0.75 4.32 4.03 1xdlB1 LYS 47 HB2 -0.08 0.23 0.15 -0.04 1.87 2.12 1xdlB1 LYS 47 HB3 -0.06 -0.14 0.20 -0.04 1.79 1.75 1xdlB1 LYS 47 HG2 -0.04 -0.07 0.03 -0.04 1.46 1.34 1xdlB1 LYS 47 HG3 -0.05 0.24 -0.18 -0.04 1.46 1.43 1xdlB1 LYS 47 HD2 -0.04 -0.06 0.00 -0.04 1.69 1.56 1xdlB1 LYS 47 HD3 -0.05 0.03 -0.05 -0.04 1.68 1.57 1xdlB1 LYS 47 HE2 -0.05 0.02 0.06 -0.04 2.99 2.97 1xdlB1 LYS 47 HE3 -0.04 -0.05 0.02 -0.04 2.99 2.88 1xdlB1 VAL 48 H -0.07 0.70 0.13 -0.55 8.24 8.45 1xdlB1 VAL 48 HA -0.10 0.22 0.96 -0.75 4.13 4.45 1xdlB1 VAL 48 HB -0.05 -0.07 -0.12 -0.04 2.12 1.84 1xdlB1 VAL 48 HG13 -0.06 0.01 0.07 -0.04 0.97 0.95 1xdlB1 VAL 48 HG23 -0.34 0.02 -0.32 -0.04 0.95 0.28 1xdlB1 GLU 49 H -0.03 0.11 0.13 -0.55 8.60 8.26 1xdlB1 GLU 49 HA -0.00 0.15 0.60 -0.75 4.29 4.29 1xdlB1 GLU 49 HB2 0.01 -0.03 0.13 -0.04 2.09 2.15 1xdlB1 GLU 49 HB3 0.02 -0.03 -0.08 -0.04 1.99 1.86 1xdlB1 GLU 49 HG2 -0.00 0.00 -0.00 -0.04 2.34 2.30 1xdlB1 GLU 49 HG3 0.00 0.02 -0.00 -0.04 2.34 2.32 1xdlB1 ASN 50 H 0.02 0.19 0.06 -0.55 8.53 8.25 1xdlB1 ASN 50 HA 0.06 0.11 0.45 -0.75 4.76 4.62 1xdlB1 ASN 50 HB2 0.03 0.03 0.11 -0.04 2.88 3.01 1xdlB1 ASN 50 HB3 0.03 -0.02 0.19 -0.04 2.79 2.96 1xdlB1 ASN 50 HD21 0.04 0.54 0.18 -0.04 7.03 7.75 1xdlB1 ASN 50 HD22 0.03 -0.06 0.10 -0.04 7.74 7.77 1xdlB1 THR 51 H 0.07 0.48 -0.20 -0.55 8.28 8.08 1xdlB1 THR 51 HA 0.06 0.16 0.46 -0.75 4.39 4.32 1xdlB1 THR 51 HB 0.09 -0.21 0.00 -0.04 4.32 4.16 1xdlB1 THR 51 HG23 0.06 -0.11 0.15 -0.04 1.22 1.28 1xdlB1 GLU 52 H 0.07 0.09 0.15 -0.55 8.60 8.37 1xdlB1 GLU 52 HA 0.10 0.21 0.67 -0.75 4.29 4.52 1xdlB1 GLU 52 HB2 0.07 0.07 0.09 -0.04 2.09 2.27 1xdlB1 GLU 52 HB3 0.07 -0.07 0.16 -0.04 1.99 2.10 1xdlB1 GLU 52 HG2 0.09 -0.05 -0.12 -0.04 2.34 2.22 1xdlB1 GLU 52 HG3 0.08 0.02 0.00 -0.04 2.34 2.40 1xdlB1 GLU 53 H 0.08 0.06 0.10 -0.55 8.60 8.29 1xdlB1 GLU 53 HA 0.10 0.11 0.32 -0.75 4.29 4.07 1xdlB1 GLU 53 HB2 0.07 0.07 0.13 -0.04 2.09 2.32 1xdlB1 GLU 53 HB3 0.09 -0.09 0.16 -0.04 1.99 2.10 1xdlB1 GLU 53 HG2 0.08 0.05 0.00 -0.04 2.34 2.44 1xdlB1 GLU 53 HG3 0.12 0.01 -0.19 -0.04 2.34 2.23 1xdlB1 ASN 54 H 0.13 0.06 -0.15 -0.55 8.53 8.02 1xdlB1 ASN 54 HA 0.32 0.05 0.27 -0.75 4.76 4.64 1xdlB1 ASN 54 HB2 0.16 -0.05 0.00 -0.04 2.88 2.95 1xdlB1 ASN 54 HB3 0.29 0.07 -0.03 -0.04 2.79 3.08 1xdlB1 ASN 54 HD21 0.06 0.04 0.06 -0.04 7.03 7.15 1xdlB1 ASN 54 HD22 0.19 0.02 0.07 -0.04 7.74 7.98 1xdlB1 ARG 55 H 0.17 0.16 -0.57 -0.55 8.46 7.67 1xdlB1 ARG 55 HA 0.20 -0.04 0.30 -0.75 4.34 4.04 1xdlB1 ARG 55 HB2 0.15 0.20 0.16 -0.04 1.90 2.36 1xdlB1 ARG 55 HB3 0.16 -0.07 -0.02 -0.04 1.80 1.83 1xdlB1 ARG 55 HG2 0.15 -0.09 -0.05 -0.04 1.67 1.63 1xdlB1 ARG 55 HG3 0.13 0.35 0.02 -0.04 1.67 2.14 1xdlB1 ARG 55 HD2 0.17 -0.06 -0.05 -0.04 3.22 3.24 1xdlB1 ARG 55 HD3 0.13 -0.00 -0.04 -0.04 3.22 3.26 1xdlB1 ARG 56 H 0.15 0.51 0.03 -0.55 8.46 8.59 1xdlB1 ARG 56 HA 0.20 -0.05 0.27 -0.75 4.34 4.00 1xdlB1 ARG 56 HB2 0.15 -0.01 0.06 -0.04 1.90 2.06 1xdlB1 ARG 56 HB3 0.14 0.01 0.08 -0.04 1.80 1.99 1xdlB1 ARG 56 HG2 0.34 -0.03 -0.16 -0.04 1.67 1.77 1xdlB1 ARG 56 HG3 0.33 -0.04 -0.00 -0.04 1.67 1.92 1xdlB1 ARG 56 HD2 -0.06 0.05 0.07 -0.04 3.22 3.24 1xdlB1 ARG 56 HD3 0.06 -0.06 0.00 -0.04 3.22 3.18 1xdlB1 GLN 57 H 0.12 0.52 -0.29 -0.55 8.47 8.27 1xdlB1 GLN 57 HA 0.06 -0.01 0.42 -0.75 4.36 4.07 1xdlB1 GLN 57 HB2 0.14 -0.04 0.02 -0.04 2.15 2.22 1xdlB1 GLN 57 HB3 0.15 0.06 0.12 -0.04 2.02 2.31 1xdlB1 GLN 57 HG2 0.25 -0.01 -0.04 -0.04 2.40 2.56 1xdlB1 GLN 57 HG3 -0.06 0.00 -0.23 -0.04 2.39 2.06 1xdlB1 GLN 57 HE21 0.07 0.01 -0.00 -0.04 6.97 7.01 1xdlB1 GLN 57 HE22 0.10 0.01 -0.01 -0.04 7.69 7.75 1xdlB1 PHE 58 H -0.32 0.45 0.08 -0.55 8.34 7.99 1xdlB1 PHE 58 HA -1.38 -0.04 0.30 -0.75 4.62 2.75 1xdlB1 PHE 58 HB2 -1.42 -0.02 0.11 -0.04 3.15 1.78 1xdlB1 PHE 58 HB3 -0.39 0.12 0.18 -0.04 3.06 2.94 1xdlB1 PHE 58 HD2 -0.54 0.00 -0.04 -0.04 7.28 6.67 1xdlB1 PHE 58 HE2 -0.09 -0.01 -0.18 -0.04 7.38 7.06 1xdlB1 PHE 58 HZ -0.07 -0.07 -0.09 -0.04 7.32 7.05 1xdlB1 ARG 59 H -0.18 0.51 -0.24 -0.55 8.46 8.00 1xdlB1 ARG 59 HA -0.90 -0.08 0.31 -0.75 4.34 2.92 1xdlB1 ARG 59 HB2 -0.07 0.12 0.02 -0.04 1.90 1.94 1xdlB1 ARG 59 HB3 0.00 -0.01 -0.06 -0.04 1.80 1.69 1xdlB1 ARG 59 HG2 -0.22 -0.01 -0.00 -0.04 1.67 1.40 1xdlB1 ARG 59 HG3 -0.17 -0.06 -0.02 -0.04 1.67 1.38 1xdlB1 ARG 59 HD2 0.10 0.00 -0.24 -0.04 3.22 3.04 1xdlB1 ARG 59 HD3 0.12 0.01 -0.06 -0.04 3.22 3.25 1xdlB1 GLU 60 H -0.01 0.85 0.10 -0.55 8.60 9.00 1xdlB1 GLU 60 HA 0.29 -0.09 0.30 -0.75 4.29 4.04 1xdlB1 GLU 60 HB2 0.42 -0.02 0.11 -0.04 2.09 2.55 1xdlB1 GLU 60 HB3 0.07 0.05 0.21 -0.04 1.99 2.28 1xdlB1 GLU 60 HG2 0.09 0.10 -0.27 -0.04 2.34 2.21 1xdlB1 GLU 60 HG3 0.26 -0.06 0.04 -0.04 2.34 2.54 1xdlB1 ILE 61 H -0.29 0.75 -0.31 -0.55 8.25 7.84 1xdlB1 ILE 61 HA -0.14 -0.04 0.33 -0.75 4.18 3.58 1xdlB1 ILE 61 HB -0.52 0.43 0.21 -0.04 1.89 1.96 1xdlB1 ILE 61 HG12 -0.12 -0.05 -0.01 -0.04 1.49 1.27 1xdlB1 ILE 61 HG13 -0.24 0.02 -0.12 -0.04 1.21 0.83 1xdlB1 ILE 61 HG23 -0.23 -0.03 -0.20 -0.04 0.93 0.44 1xdlB1 ILE 61 HD13 -0.44 -0.04 -0.09 -0.04 0.88 0.26 1xdlB1 LEU 62 H -0.73 0.40 0.01 -0.55 8.37 7.50 1xdlB1 LEU 62 HA -0.74 -0.01 0.39 -0.75 4.35 3.24 1xdlB1 LEU 62 HB2 -1.29 0.01 0.17 -0.04 1.64 0.50 1xdlB1 LEU 62 HB3 -1.29 0.00 -0.04 -0.04 1.64 0.27 1xdlB1 LEU 62 HG -1.45 0.05 -0.10 -0.04 1.64 0.10 1xdlB1 LEU 62 HD13 -0.92 -0.03 -0.09 -0.04 0.93 -0.15 1xdlB1 LEU 62 HD23 -0.99 -0.02 -0.12 -0.04 0.89 -0.28 1xdlB1 PHE 63 H -0.94 0.45 0.02 -0.55 8.34 7.32 1xdlB1 PHE 63 HA -0.16 0.04 0.24 -0.75 4.62 3.99 1xdlB1 PHE 63 HB2 -0.30 0.00 -0.08 -0.04 3.15 2.72 1xdlB1 PHE 63 HB3 -0.14 -0.02 -0.02 -0.04 3.06 2.84 1xdlB1 PHE 63 HD2 -0.66 0.03 -0.24 -0.04 7.28 6.37 1xdlB1 PHE 63 HE2 -0.37 -0.04 -0.09 -0.04 7.38 6.84 1xdlB1 PHE 63 HZ -0.23 -0.04 -0.00 -0.04 7.32 7.00 1xdlB1 SER 64 H -0.07 0.31 -0.88 -0.55 8.46 7.27 1xdlB1 SER 64 HA 0.06 0.15 0.82 -0.75 4.49 4.77 1xdlB1 SER 64 HB2 0.04 -0.14 0.13 -0.04 3.95 3.94 1xdlB1 SER 64 HB3 0.09 -0.10 0.02 -0.04 3.93 3.89 1xdlB1 VAL 65 H 0.00 0.44 -0.24 -0.55 8.24 7.88 1xdlB1 VAL 65 HA 0.03 0.00 0.53 -0.75 4.13 3.94 1xdlB1 VAL 65 HB 0.04 0.11 0.20 -0.04 2.12 2.44 1xdlB1 VAL 65 HG13 0.26 0.02 -0.12 -0.04 0.97 1.09 1xdlB1 VAL 65 HG23 0.14 -0.05 0.12 -0.04 0.95 1.12 1xdlB1 ASP 66 H 0.05 0.07 0.16 -0.55 8.40 8.14 1xdlB1 ASP 66 HA 0.04 0.01 0.40 -0.75 4.63 4.32 1xdlB1 ASP 66 HB2 0.04 0.03 0.16 -0.04 2.71 2.91 1xdlB1 ASP 66 HB3 0.03 -0.09 0.06 -0.04 2.70 2.66 1xdlB1 SER 67 H 0.03 0.11 0.13 -0.55 8.46 8.19 1xdlB1 SER 67 HA 0.04 0.22 0.44 -0.75 4.49 4.44 1xdlB1 SER 67 HB2 0.03 0.05 0.16 -0.04 3.95 4.15 1xdlB1 SER 67 HB3 0.03 -0.09 0.11 -0.04 3.93 3.94 1xdlB1 SER 68 H 0.03 0.05 -1.17 -0.55 8.46 6.82 1xdlB1 SER 68 HA 0.02 0.19 0.62 -0.75 4.49 4.57 1xdlB1 SER 68 HB2 0.02 0.03 0.08 -0.04 3.95 4.03 1xdlB1 SER 68 HB3 0.02 -0.07 -0.04 -0.04 3.93 3.79 1xdlB1 ILE 69 H 0.05 0.48 -0.09 -0.55 8.25 8.13 1xdlB1 ILE 69 HA 0.01 0.03 0.54 -0.75 4.18 4.01 1xdlB1 ILE 69 HB 0.10 0.02 -0.02 -0.04 1.89 1.95 1xdlB1 ILE 69 HG12 0.24 0.01 -0.09 -0.04 1.49 1.61 1xdlB1 ILE 69 HG13 0.05 -0.07 0.06 -0.04 1.21 1.21 1xdlB1 ILE 69 HG23 0.10 0.03 -0.21 -0.04 0.93 0.80 1xdlB1 ILE 69 HD13 -0.17 -0.02 -0.02 -0.04 0.88 0.64 1xdlB1 ASN 70 H 0.04 0.17 -0.38 -0.55 8.53 7.82 1xdlB1 ASN 70 HA 0.04 0.20 0.54 -0.75 4.76 4.80 1xdlB1 ASN 70 HB2 0.03 0.40 0.30 -0.04 2.88 3.57 1xdlB1 ASN 70 HB3 0.04 0.06 0.13 -0.04 2.79 2.98 1xdlB1 ASN 70 HD21 0.02 -0.14 0.01 -0.04 7.03 6.89 1xdlB1 ASN 70 HD22 0.02 0.08 0.03 -0.04 7.74 7.83 1xdlB1 GLN 71 H 0.03 0.16 -0.85 -0.55 8.47 7.26 1xdlB1 GLN 71 HA 0.02 0.19 0.70 -0.75 4.36 4.51 1xdlB1 GLN 71 HB2 0.02 0.14 -0.10 -0.04 2.15 2.16 1xdlB1 GLN 71 HB3 0.02 -0.03 0.04 -0.04 2.02 2.00 1xdlB1 GLN 71 HG2 0.01 0.04 0.02 -0.04 2.40 2.44 1xdlB1 GLN 71 HG3 0.02 -0.01 -0.25 -0.04 2.39 2.11 1xdlB1 GLN 71 HE21 0.01 -0.07 -0.01 -0.04 6.97 6.86 1xdlB1 GLN 71 HE22 0.01 0.03 -0.00 -0.04 7.69 7.69 1xdlB1 SER 72 H 0.03 0.21 0.23 -0.55 8.46 8.39 1xdlB1 SER 72 HA 0.06 0.26 0.81 -0.75 4.49 4.87 1xdlB1 SER 72 HB2 -0.01 -0.02 -0.00 -0.04 3.95 3.88 1xdlB1 SER 72 HB3 0.03 0.02 -0.07 -0.04 3.93 3.88 1xdlB1 ILE 73 H 0.04 0.15 0.23 -0.55 8.25 8.12 1xdlB1 ILE 73 HA 0.01 0.23 1.00 -0.75 4.18 4.67 1xdlB1 ILE 73 HB 0.09 0.06 0.02 -0.04 1.89 2.01 1xdlB1 ILE 73 HG12 0.06 -0.09 -0.50 -0.04 1.49 0.92 1xdlB1 ILE 73 HG13 0.14 -0.08 -0.14 -0.04 1.21 1.09 1xdlB1 ILE 73 HG23 0.09 -0.01 -0.16 -0.04 0.93 0.81 1xdlB1 ILE 73 HD13 0.17 0.01 -0.14 -0.04 0.88 0.89 1xdlB1 GLY 74 H -0.06 0.54 0.31 -0.55 8.43 8.68 1xdlB1 GLY 74 HA2 0.00 0.20 0.87 -0.51 4.01 4.57 1xdlB1 GLY 74 HA3 -0.05 0.22 0.37 -0.51 4.01 4.04 1xdlB1 GLY 75 H -0.02 0.24 0.29 -0.55 8.43 8.39 1xdlB1 GLY 75 HA2 0.15 0.43 0.76 -0.51 4.01 4.84 1xdlB1 GLY 75 HA3 0.13 -0.04 0.22 -0.51 4.01 3.81 1xdlB1 VAL 76 H 0.19 0.69 0.23 -0.55 8.24 8.80 1xdlB1 VAL 76 HA 0.17 0.06 1.05 -0.75 4.13 4.65 1xdlB1 VAL 76 HB 0.13 0.01 0.04 -0.04 2.12 2.26 1xdlB1 VAL 76 HG13 0.29 -0.02 -0.11 -0.04 0.97 1.09 1xdlB1 VAL 76 HG23 0.16 0.02 -0.28 -0.04 0.95 0.82 1xdlB1 ILE 77 H 0.16 0.61 0.25 -0.55 8.25 8.72 1xdlB1 ILE 77 HA -0.14 0.05 0.53 -0.75 4.18 3.87 1xdlB1 ILE 77 HB 0.10 -0.12 -0.03 -0.04 1.89 1.79 1xdlB1 ILE 77 HG12 0.24 0.04 -0.24 -0.04 1.49 1.49 1xdlB1 ILE 77 HG13 0.34 0.06 -0.19 -0.04 1.21 1.39 1xdlB1 ILE 77 HG23 0.00 -0.02 -0.37 -0.04 0.93 0.50 1xdlB1 ILE 77 HD13 0.19 -0.01 -0.21 -0.04 0.88 0.81 1xdlB1 LEU 78 H -0.09 0.37 0.11 -0.55 8.37 8.21 1xdlB1 LEU 78 HA 0.06 0.39 0.82 -0.75 4.35 4.87 1xdlB1 LEU 78 HB2 -0.12 0.26 0.11 -0.04 1.64 1.84 1xdlB1 LEU 78 HB3 -0.07 -0.08 -0.07 -0.04 1.64 1.38 1xdlB1 LEU 78 HG -0.11 0.08 -0.41 -0.04 1.64 1.16 1xdlB1 LEU 78 HD13 -0.26 -0.00 -0.16 -0.04 0.93 0.46 1xdlB1 LEU 78 HD23 -0.13 0.02 0.03 -0.04 0.89 0.77 1xdlB1 PHE 79 H 0.18 0.41 0.36 -0.55 8.34 8.74 1xdlB1 PHE 79 HA 0.02 0.13 0.87 -0.75 4.62 4.89 1xdlB1 PHE 79 HB2 0.04 -0.01 -0.14 -0.04 3.15 3.00 1xdlB1 PHE 79 HB3 0.05 -0.05 0.06 -0.04 3.06 3.09 1xdlB1 PHE 79 HD2 0.07 0.05 0.07 -0.04 7.28 7.44 1xdlB1 PHE 79 HE2 0.07 0.05 0.04 -0.04 7.38 7.50 1xdlB1 PHE 79 HZ 0.06 0.04 0.06 -0.04 7.32 7.44 1xdlB1 HIS 80 H 0.30 0.19 0.17 -0.55 8.41 8.52 1xdlB1 HIS 80 HA 0.06 0.13 0.24 -0.75 4.63 4.31 1xdlB1 HIS 80 HB2 0.05 0.10 0.16 -0.04 3.26 3.53 1xdlB1 HIS 80 HB3 -0.42 -0.15 0.13 -0.04 3.20 2.72 1xdlB1 HIS 80 HD2 -0.12 -0.09 -0.21 -0.04 6.97 6.51 1xdlB1 HIS 80 HE1 -0.08 0.05 -0.05 -0.04 7.75 7.63 1xdlB1 GLU 81 H -0.85 0.02 -0.12 -0.55 8.60 7.10 1xdlB1 GLU 81 HA -0.05 0.11 0.35 -0.75 4.29 3.94 1xdlB1 GLU 81 HB2 -0.13 0.02 0.06 -0.04 2.09 2.00 1xdlB1 GLU 81 HB3 -0.41 -0.09 0.04 -0.04 1.99 1.49 1xdlB1 GLU 81 HG2 0.02 0.08 -0.72 -0.04 2.34 1.68 1xdlB1 GLU 81 HG3 0.02 0.02 -0.11 -0.04 2.34 2.23 1xdlB1 THR 82 H -0.11 0.10 -0.19 -0.55 8.28 7.54 1xdlB1 THR 82 HA 0.09 -0.02 0.40 -0.75 4.39 4.10 1xdlB1 THR 82 HB 0.02 0.11 0.19 -0.04 4.32 4.60 1xdlB1 THR 82 HG23 -0.07 0.01 -0.09 -0.04 1.22 1.03 1xdlB1 LEU 83 H -0.14 0.42 -0.21 -0.55 8.37 7.90 1xdlB1 LEU 83 HA -0.25 -0.02 0.21 -0.75 4.35 3.53 1xdlB1 LEU 83 HB2 -0.20 -0.09 -0.04 -0.04 1.64 1.28 1xdlB1 LEU 83 HB3 -0.44 0.12 -0.04 -0.04 1.64 1.24 1xdlB1 LEU 83 HG -0.56 0.01 0.19 -0.04 1.64 1.24 1xdlB1 LEU 83 HD13 -0.19 -0.01 -0.12 -0.04 0.93 0.57 1xdlB1 LEU 83 HD23 -0.25 0.00 -0.08 -0.04 0.89 0.52 1xdlB1 TYR 84 H -0.05 0.24 -1.12 -0.55 8.29 6.81 1xdlB1 TYR 84 HA -0.08 0.15 0.91 -0.75 4.56 4.79 1xdlB1 TYR 84 HB2 -0.12 0.09 0.04 -0.04 3.06 3.03 1xdlB1 TYR 84 HB3 -0.07 -0.09 0.14 -0.04 2.98 2.91 1xdlB1 TYR 84 HD2 -0.26 0.08 -0.05 -0.04 7.15 6.88 1xdlB1 TYR 84 HE2 -0.16 -0.03 -0.05 -0.04 6.85 6.57 1xdlB1 GLN 85 H 0.04 0.77 0.27 -0.55 8.47 9.00 1xdlB1 GLN 85 HA -0.02 0.08 0.69 -0.75 4.36 4.36 1xdlB1 GLN 85 HB2 0.36 0.04 0.14 -0.04 2.15 2.65 1xdlB1 GLN 85 HB3 0.08 -0.05 0.09 -0.04 2.02 2.11 1xdlB1 GLN 85 HG2 0.07 0.05 -0.08 -0.04 2.40 2.39 1xdlB1 GLN 85 HG3 0.12 -0.01 -0.09 -0.04 2.39 2.36 1xdlB1 GLN 85 HE21 0.17 -0.07 -0.01 -0.04 6.97 7.02 1xdlB1 GLN 85 HE22 0.21 0.01 -0.03 -0.04 7.69 7.84 1xdlB1 LYS 86 H -0.22 0.16 0.18 -0.55 8.42 7.99 1xdlB1 LYS 86 HA -0.52 0.16 0.99 -0.75 4.32 4.20 1xdlB1 LYS 86 HB2 -0.15 -0.11 0.04 -0.04 1.87 1.61 1xdlB1 LYS 86 HB3 -0.18 -0.01 -0.21 -0.04 1.79 1.35 1xdlB1 LYS 86 HG2 -0.15 0.03 -0.27 -0.04 1.46 1.03 1xdlB1 LYS 86 HG3 -0.10 -0.03 -0.24 -0.04 1.46 1.05 1xdlB1 LYS 86 HD2 -0.06 -0.12 -0.00 -0.04 1.69 1.46 1xdlB1 LYS 86 HD3 -0.08 0.37 0.09 -0.04 1.68 2.02 1xdlB1 LYS 86 HE2 -0.06 -0.01 -0.05 -0.04 2.99 2.83 1xdlB1 LYS 86 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.85 1xdlB1 ASP 87 H -0.51 0.45 0.14 -0.55 8.40 7.94 1xdlB1 ASP 87 HA -0.20 0.11 0.44 -0.75 4.63 4.23 1xdlB1 ASP 87 HB2 0.04 0.02 0.09 -0.04 2.71 2.81 1xdlB1 ASP 87 HB3 -0.06 0.08 0.03 -0.04 2.70 2.71 1xdlB1 SER 88 H 0.00 0.18 0.11 -0.55 8.46 8.21 1xdlB1 SER 88 HA -0.02 0.09 0.30 -0.75 4.49 4.11 1xdlB1 SER 88 HB2 0.02 0.04 0.06 -0.04 3.95 4.02 1xdlB1 SER 88 HB3 0.02 0.03 0.18 -0.04 3.93 4.11 1xdlB1 GLN 89 H -0.06 0.08 -1.24 -0.55 8.47 6.71 1xdlB1 GLN 89 HA -0.02 0.24 0.86 -0.75 4.36 4.69 1xdlB1 GLN 89 HB2 -0.03 -0.08 -0.02 -0.04 2.15 1.99 1xdlB1 GLN 89 HB3 -0.02 0.05 0.15 -0.04 2.02 2.17 1xdlB1 GLN 89 HG2 -0.00 -0.12 -0.33 -0.04 2.40 1.91 1xdlB1 GLN 89 HG3 0.00 0.04 -0.07 -0.04 2.39 2.31 1xdlB1 GLN 89 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 1xdlB1 GLN 89 HE22 0.01 -0.02 -0.07 -0.04 7.69 7.57 1xdlB1 GLY 90 H -0.07 0.47 0.01 -0.55 8.43 8.30 1xdlB1 GLY 90 HA2 -0.07 0.01 0.31 -0.51 4.01 3.75 1xdlB1 GLY 90 HA3 -0.05 0.06 0.34 -0.51 4.01 3.86 1xdlB1 LYS 91 H -0.08 -0.09 -0.99 -0.55 8.42 6.71 1xdlB1 LYS 91 HA -0.07 0.14 0.46 -0.75 4.32 4.10 1xdlB1 LYS 91 HB2 -0.04 0.11 0.02 -0.04 1.87 1.91 1xdlB1 LYS 91 HB3 -0.06 -0.12 -0.06 -0.04 1.79 1.51 1xdlB1 LYS 91 HG2 -0.04 -0.04 -0.22 -0.04 1.46 1.12 1xdlB1 LYS 91 HG3 -0.04 -0.06 0.09 -0.04 1.46 1.40 1xdlB1 LYS 91 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.64 1xdlB1 LYS 91 HD3 -0.01 0.00 -0.07 -0.04 1.68 1.57 1xdlB1 LYS 91 HE2 -0.00 0.03 -0.13 -0.04 2.99 2.84 1xdlB1 LYS 91 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1xdlB1 LEU 92 H -0.08 0.17 0.16 -0.55 8.37 8.07 1xdlB1 LEU 92 HA -0.24 0.28 1.11 -0.75 4.35 4.75 1xdlB1 LEU 92 HB2 -0.07 -0.00 0.21 -0.04 1.64 1.73 1xdlB1 LEU 92 HB3 -0.10 -0.05 0.06 -0.04 1.64 1.50 1xdlB1 LEU 92 HG -0.08 0.03 -0.04 -0.04 1.64 1.50 1xdlB1 LEU 92 HD13 -0.05 0.02 0.03 -0.04 0.93 0.89 1xdlB1 LEU 92 HD23 -0.14 0.01 -0.09 -0.04 0.89 0.63 1xdlB1 PHE 93 H -0.40 0.37 0.18 -0.55 8.34 7.93 1xdlB1 PHE 93 HA -0.16 0.02 0.32 -0.75 4.62 4.05 1xdlB1 PHE 93 HB2 -0.31 0.10 -0.01 -0.04 3.15 2.89 1xdlB1 PHE 93 HB3 -0.58 0.03 -0.08 -0.04 3.06 2.39 1xdlB1 PHE 93 HD2 -0.13 0.09 -0.06 -0.04 7.28 7.14 1xdlB1 PHE 93 HE2 0.02 -0.05 -0.06 -0.04 7.38 7.25 1xdlB1 PHE 93 HZ 0.03 0.11 -0.07 -0.04 7.32 7.35 1xdlB1 ARG 94 H -0.08 0.16 -0.35 -0.55 8.46 7.64 1xdlB1 ARG 94 HA -0.13 0.06 0.33 -0.75 4.34 3.84 1xdlB1 ARG 94 HB2 -0.19 0.10 0.12 -0.04 1.90 1.89 1xdlB1 ARG 94 HB3 -0.11 -0.08 0.04 -0.04 1.80 1.61 1xdlB1 ARG 94 HG2 -0.09 0.11 0.09 -0.04 1.67 1.73 1xdlB1 ARG 94 HG3 -0.11 -0.03 0.08 -0.04 1.67 1.57 1xdlB1 ARG 94 HD2 -0.14 0.25 -0.13 -0.04 3.22 3.16 1xdlB1 ARG 94 HD3 -0.22 -0.15 -0.05 -0.04 3.22 2.75 1xdlB1 ASN 95 H -0.05 0.39 -0.22 -0.55 8.53 8.10 1xdlB1 ASN 95 HA -0.03 0.19 0.78 -0.75 4.76 4.95 1xdlB1 ASN 95 HB2 -0.03 -0.05 0.15 -0.04 2.88 2.91 1xdlB1 ASN 95 HB3 -0.02 -0.02 -0.02 -0.04 2.79 2.69 1xdlB1 ASN 95 HD21 -0.03 0.05 0.02 -0.04 7.03 7.03 1xdlB1 ASN 95 HD22 -0.04 -0.12 0.07 -0.04 7.74 7.62 1xdlB1 ILE 96 H -0.00 0.57 0.08 -0.55 8.25 8.34 1xdlB1 ILE 96 HA 0.02 -0.01 0.36 -0.75 4.18 3.80 1xdlB1 ILE 96 HB 0.11 -0.07 0.06 -0.04 1.89 1.94 1xdlB1 ILE 96 HG12 0.04 0.03 -0.05 -0.04 1.49 1.46 1xdlB1 ILE 96 HG13 0.01 -0.06 -0.27 -0.04 1.21 0.85 1xdlB1 ILE 96 HG23 0.12 0.01 -0.27 -0.04 0.93 0.75 1xdlB1 ILE 96 HD13 0.10 -0.02 -0.16 -0.04 0.88 0.75 1xdlB1 LEU 97 H -0.01 0.58 -0.23 -0.55 8.37 8.17 1xdlB1 LEU 97 HA 0.05 0.12 0.46 -0.75 4.35 4.21 1xdlB1 LEU 97 HB2 -0.07 0.11 -0.03 -0.04 1.64 1.62 1xdlB1 LEU 97 HB3 0.01 0.06 -0.09 -0.04 1.64 1.58 1xdlB1 LEU 97 HG -0.15 -0.09 -0.03 -0.04 1.64 1.33 1xdlB1 LEU 97 HD13 -0.59 -0.03 -0.13 -0.04 0.93 0.14 1xdlB1 LEU 97 HD23 0.28 0.00 -0.05 -0.04 0.89 1.07 1xdlB1 LYS 98 H -0.01 0.11 -0.33 -0.55 8.42 7.63 1xdlB1 LYS 98 HA 0.01 0.16 0.44 -0.75 4.32 4.18 1xdlB1 LYS 98 HB2 -0.02 0.25 0.28 -0.04 1.87 2.34 1xdlB1 LYS 98 HB3 -0.01 -0.07 0.16 -0.04 1.79 1.83 1xdlB1 LYS 98 HG2 0.00 -0.07 0.05 -0.04 1.46 1.40 1xdlB1 LYS 98 HG3 0.01 0.00 0.12 -0.04 1.46 1.55 1xdlB1 LYS 98 HD2 -0.01 0.12 0.12 -0.04 1.69 1.89 1xdlB1 LYS 98 HD3 -0.01 -0.07 0.04 -0.04 1.68 1.60 1xdlB1 LYS 98 HE2 0.00 -0.06 0.01 -0.04 2.99 2.90 1xdlB1 LYS 98 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 1xdlB1 GLU 99 H 0.01 0.39 -0.37 -0.55 8.60 8.09 1xdlB1 GLU 99 HA 0.01 0.07 0.68 -0.75 4.29 4.30 1xdlB1 GLU 99 HB2 0.01 0.11 0.13 -0.04 2.09 2.30 1xdlB1 GLU 99 HB3 0.01 -0.08 0.01 -0.04 1.99 1.89 1xdlB1 GLU 99 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 1xdlB1 GLU 99 HG3 0.00 0.07 -0.04 -0.04 2.34 2.34 1xdlB1 LYS 100 H 0.03 0.41 -0.10 -0.55 8.42 8.20 1xdlB1 LYS 100 HA 0.03 -0.00 0.47 -0.75 4.32 4.07 1xdlB1 LYS 100 HB2 0.04 0.02 0.19 -0.04 1.87 2.08 1xdlB1 LYS 100 HB3 0.05 0.06 0.15 -0.04 1.79 2.01 1xdlB1 LYS 100 HG2 0.06 -0.02 0.11 -0.04 1.46 1.57 1xdlB1 LYS 100 HG3 0.04 -0.06 0.17 -0.04 1.46 1.57 1xdlB1 LYS 100 HD2 0.07 0.08 -0.02 -0.04 1.69 1.78 1xdlB1 LYS 100 HD3 0.06 0.02 -0.09 -0.04 1.68 1.63 1xdlB1 LYS 100 HE2 0.04 -0.12 0.03 -0.04 2.99 2.90 1xdlB1 LYS 100 HE3 0.05 0.09 0.04 -0.04 2.99 3.14 1xdlB1 GLY 101 H 0.02 0.38 -1.27 -0.55 8.43 7.02 1xdlB1 GLY 101 HA2 0.02 -0.00 0.21 -0.51 4.01 3.73 1xdlB1 GLY 101 HA3 0.02 -0.03 0.31 -0.51 4.01 3.81 1xdlB1 ILE 102 H 0.03 0.21 -0.10 -0.55 8.25 7.84 1xdlB1 ILE 102 HA 0.05 0.21 0.62 -0.75 4.18 4.30 1xdlB1 ILE 102 HB 0.06 0.06 -0.11 -0.04 1.89 1.86 1xdlB1 ILE 102 HG12 0.06 0.15 -0.08 -0.04 1.49 1.58 1xdlB1 ILE 102 HG13 0.05 0.40 -0.71 -0.04 1.21 0.92 1xdlB1 ILE 102 HG23 0.09 -0.06 -0.46 -0.04 0.93 0.46 1xdlB1 ILE 102 HD13 0.10 -0.11 -0.19 -0.04 0.88 0.64 1xdlB1 VAL 103 H 0.07 0.80 0.31 -0.55 8.24 8.86 1xdlB1 VAL 103 HA 0.08 0.03 0.46 -0.75 4.13 3.94 1xdlB1 VAL 103 HB 0.18 -0.05 0.02 -0.04 2.12 2.22 1xdlB1 VAL 103 HG13 0.22 0.00 -0.11 -0.04 0.97 1.05 1xdlB1 VAL 103 HG23 0.05 0.05 -0.00 -0.04 0.95 1.01 1xdlB1 VAL 104 H 0.04 0.21 0.25 -0.55 8.24 8.19 1xdlB1 VAL 104 HA 0.00 0.15 0.91 -0.75 4.13 4.44 1xdlB1 VAL 104 HB -0.10 -0.04 0.01 -0.04 2.12 1.95 1xdlB1 VAL 104 HG13 -0.13 -0.02 -0.03 -0.04 0.97 0.75 1xdlB1 VAL 104 HG23 -0.03 0.07 0.13 -0.04 0.95 1.08 1xdlB1 GLY 105 H -0.22 0.95 0.38 -0.55 8.43 9.00 1xdlB1 GLY 105 HA2 -1.06 0.30 1.03 -0.51 4.01 3.78 1xdlB1 GLY 105 HA3 -1.43 -0.06 0.17 -0.51 4.01 2.18 1xdlB1 ILE 106 H -0.42 0.53 0.38 -0.55 8.25 8.18 1xdlB1 ILE 106 HA -0.21 0.16 1.08 -0.75 4.18 4.46 1xdlB1 ILE 106 HB -0.34 0.06 -0.07 -0.04 1.89 1.50 1xdlB1 ILE 106 HG12 -1.91 0.03 -0.09 -0.04 1.49 -0.52 1xdlB1 ILE 106 HG13 -0.56 -0.01 -0.48 -0.04 1.21 0.12 1xdlB1 ILE 106 HG23 -0.37 0.02 0.03 -0.04 0.93 0.56 1xdlB1 ILE 106 HD13 -0.12 -0.03 -0.02 -0.04 0.88 0.67 1xdlB1 LYS 107 H -0.04 0.56 0.28 -0.55 8.42 8.66 1xdlB1 LYS 107 HA -0.01 -0.02 0.62 -0.75 4.32 4.15 1xdlB1 LYS 107 HB2 0.03 0.00 0.03 -0.04 1.87 1.89 1xdlB1 LYS 107 HB3 0.13 0.02 0.30 -0.04 1.79 2.20 1xdlB1 LYS 107 HG2 0.04 -0.05 -0.21 -0.04 1.46 1.20 1xdlB1 LYS 107 HG3 -0.03 -0.06 -0.07 -0.04 1.46 1.27 1xdlB1 LYS 107 HD2 -0.04 0.02 -0.05 -0.04 1.69 1.59 1xdlB1 LYS 107 HD3 -0.06 -0.00 0.03 -0.04 1.68 1.61 1xdlB1 LYS 107 HE2 -0.13 -0.03 -0.01 -0.04 2.99 2.78 1xdlB1 LYS 107 HE3 -0.12 0.00 -0.04 -0.04 2.99 2.80 1xdlB1 LEU 108 H 0.04 0.30 0.19 -0.55 8.37 8.35 1xdlB1 LEU 108 HA 0.09 0.18 0.70 -0.75 4.35 4.56 1xdlB1 LEU 108 HB2 0.21 0.18 0.16 -0.04 1.64 2.14 1xdlB1 LEU 108 HB3 0.23 0.03 0.15 -0.04 1.64 2.01 1xdlB1 LEU 108 HG 0.08 -0.00 0.10 -0.04 1.64 1.78 1xdlB1 LEU 108 HD13 0.19 0.01 -0.02 -0.04 0.93 1.07 1xdlB1 LEU 108 HD23 -0.03 -0.01 -0.18 -0.04 0.89 0.62 1xdlB1 ASP 109 H -0.02 -0.03 -0.29 -0.55 8.40 7.51 1xdlB1 ASP 109 HA -0.40 0.08 0.19 -0.75 4.63 3.75 1xdlB1 ASP 109 HB2 -0.12 -0.02 -0.00 -0.04 2.71 2.53 1xdlB1 ASP 109 HB3 -0.22 0.04 0.06 -0.04 2.70 2.54 1xdlB1 GLY 126 HA2 0.20 -0.06 0.07 -0.51 4.01 3.71 1xdlB1 GLY 126 HA3 0.37 0.15 -6.12 -0.51 4.01 -2.09 1xdlB1 LEU 127 H 0.32 0.00 0.13 -0.55 8.37 8.27 1xdlB1 LEU 127 HA -0.37 0.03 0.28 -0.75 4.35 3.54 1xdlB1 LEU 127 HB2 0.00 -0.04 0.04 -0.04 1.64 1.60 1xdlB1 LEU 127 HB3 -0.13 -0.02 0.06 -0.04 1.64 1.50 1xdlB1 LEU 127 HG -0.21 -0.00 0.07 -0.04 1.64 1.46 1xdlB1 LEU 127 HD13 0.33 -0.02 0.14 -0.04 0.93 1.34 1xdlB1 LEU 127 HD23 0.02 -0.00 0.04 -0.04 0.89 0.90 1xdlB1 ASP 128 H 0.07 -0.01 -0.52 -0.55 8.40 7.40 1xdlB1 ASP 128 HA 0.02 -0.10 0.28 -0.75 4.63 4.08 1xdlB1 ASP 128 HB2 0.06 0.03 -0.06 -0.04 2.71 2.70 1xdlB1 ASP 128 HB3 0.04 0.04 -0.16 -0.04 2.70 2.58 1xdlB1 GLY 129 H 0.01 0.07 0.12 -0.55 8.43 8.09 1xdlB1 GLY 129 HA2 0.01 -0.05 0.35 -0.51 4.01 3.81 1xdlB1 GLY 129 HA3 0.02 0.02 0.36 -0.51 4.01 3.89 1xdlB1 LEU 130 H 0.01 0.11 -0.15 -0.55 8.37 7.79 1xdlB1 LEU 130 HA 0.07 0.18 0.63 -0.75 4.35 4.47 1xdlB1 LEU 130 HB2 -0.02 0.38 0.03 -0.04 1.64 1.99 1xdlB1 LEU 130 HB3 -0.01 -0.12 0.03 -0.04 1.64 1.51 1xdlB1 LEU 130 HG 0.10 -0.10 -0.06 -0.04 1.64 1.54 1xdlB1 LEU 130 HD13 0.13 0.03 -0.02 -0.04 0.93 1.04 1xdlB1 LEU 130 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 1xdlB1 SER 131 H 0.01 0.07 0.01 -0.55 8.46 8.00 1xdlB1 SER 131 HA 0.03 0.12 0.27 -0.75 4.49 4.15 1xdlB1 SER 131 HB2 0.00 0.07 0.11 -0.04 3.95 4.09 1xdlB1 SER 131 HB3 0.01 -0.14 0.11 -0.04 3.93 3.87 1xdlB1 GLU 132 H 0.02 0.08 -0.14 -0.55 8.60 8.01 1xdlB1 GLU 132 HA 0.01 0.04 0.30 -0.75 4.29 3.89 1xdlB1 GLU 132 HB2 0.00 -0.02 0.06 -0.04 2.09 2.10 1xdlB1 GLU 132 HB3 0.01 0.02 -0.01 -0.04 1.99 1.97 1xdlB1 GLU 132 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.22 1xdlB1 GLU 132 HG3 -0.01 0.05 -0.32 -0.04 2.34 2.02 1xdlB1 ARG 133 H 0.04 0.16 -0.44 -0.55 8.46 7.66 1xdlB1 ARG 133 HA -0.01 -0.05 0.32 -0.75 4.34 3.85 1xdlB1 ARG 133 HB2 0.07 0.09 0.20 -0.04 1.90 2.23 1xdlB1 ARG 133 HB3 0.14 0.19 0.19 -0.04 1.80 2.28 1xdlB1 ARG 133 HG2 0.36 -0.06 -0.02 -0.04 1.67 1.92 1xdlB1 ARG 133 HG3 0.08 -0.08 0.07 -0.04 1.67 1.71 1xdlB1 ARG 133 HD2 0.12 0.12 0.05 -0.04 3.22 3.46 1xdlB1 ARG 133 HD3 0.21 0.01 0.02 -0.04 3.22 3.42 1xdlB1 CYS 134 H 0.11 0.73 -0.09 -0.55 8.50 8.70 1xdlB1 CYS 134 HA 0.37 -0.03 0.55 -0.75 4.58 4.71 1xdlB1 CYS 134 HB2 0.09 0.14 0.20 -0.04 2.97 3.35 1xdlB1 CYS 134 HB3 0.10 0.04 0.03 -0.04 2.97 3.10 1xdlB1 ALA 135 H 0.06 0.41 0.08 -0.55 8.40 8.40 1xdlB1 ALA 135 HA 0.04 0.02 0.30 -0.75 4.34 3.94 1xdlB1 ALA 135 HB3 0.02 0.01 0.04 -0.04 1.41 1.43 1xdlB1 GLN 136 H 0.00 0.25 -1.11 -0.55 8.47 7.07 1xdlB1 GLN 136 HA -0.03 -0.02 0.46 -0.75 4.36 4.02 1xdlB1 GLN 136 HB2 -0.11 -0.07 0.04 -0.04 2.15 1.97 1xdlB1 GLN 136 HB3 -0.23 0.35 0.19 -0.04 2.02 2.29 1xdlB1 GLN 136 HG2 -0.31 -0.06 -0.00 -0.04 2.40 1.99 1xdlB1 GLN 136 HG3 -0.30 0.02 -0.24 -0.04 2.39 1.82 1xdlB1 GLN 136 HE21 -0.04 -0.02 -0.05 -0.04 6.97 6.81 1xdlB1 GLN 136 HE22 -0.08 -0.02 -0.07 -0.04 7.69 7.48 1xdlB1 TYR 137 H -0.13 0.35 0.23 -0.55 8.29 8.19 1xdlB1 TYR 137 HA 0.05 -0.04 0.36 -0.75 4.56 4.18 1xdlB1 TYR 137 HB2 0.04 0.07 0.18 -0.04 3.06 3.31 1xdlB1 TYR 137 HB3 0.00 -0.09 -0.01 -0.04 2.98 2.84 1xdlB1 TYR 137 HD2 0.06 0.02 0.06 -0.04 7.15 7.25 1xdlB1 TYR 137 HE2 0.16 -0.04 -0.05 -0.04 6.85 6.88 1xdlB1 LYS 138 H 0.14 0.41 -0.32 -0.55 8.42 8.10 1xdlB1 LYS 138 HA 0.06 0.46 0.42 -0.75 4.32 4.50 1xdlB1 LYS 138 HB2 0.06 0.06 -0.01 -0.04 1.87 1.94 1xdlB1 LYS 138 HB3 0.05 -0.00 -0.02 -0.04 1.79 1.77 1xdlB1 LYS 138 HG2 0.03 -0.06 -0.18 -0.04 1.46 1.20 1xdlB1 LYS 138 HG3 0.03 -0.05 -0.29 -0.04 1.46 1.11 1xdlB1 LYS 138 HD2 0.04 0.25 0.19 -0.04 1.69 2.13 1xdlB1 LYS 138 HD3 0.04 0.01 -0.07 -0.04 1.68 1.63 1xdlB1 LYS 138 HE2 0.02 -0.08 -0.05 -0.04 2.99 2.85 1xdlB1 LYS 138 HE3 0.02 -0.08 -0.05 -0.04 2.99 2.84 1xdlB1 LYS 139 H 0.04 0.45 -0.24 -0.55 8.42 8.11 1xdlB1 LYS 139 HA 0.02 0.05 0.55 -0.75 4.32 4.18 1xdlB1 LYS 139 HB2 0.01 -0.00 0.15 -0.04 1.87 1.99 1xdlB1 LYS 139 HB3 0.01 0.08 0.14 -0.04 1.79 1.98 1xdlB1 LYS 139 HG2 0.01 -0.03 0.16 -0.04 1.46 1.56 1xdlB1 LYS 139 HG3 0.01 -0.02 0.13 -0.04 1.46 1.53 1xdlB1 LYS 139 HD2 0.00 -0.00 0.04 -0.04 1.69 1.69 1xdlB1 LYS 139 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 1xdlB1 LYS 139 HE2 0.00 -0.02 0.04 -0.04 2.99 2.97 1xdlB1 LYS 139 HE3 0.00 0.00 0.04 -0.04 2.99 2.99 1xdlB1 ASP 140 H 0.05 0.56 -0.51 -0.55 8.40 7.96 1xdlB1 ASP 140 HA 0.02 0.12 0.94 -0.75 4.63 4.95 1xdlB1 ASP 140 HB2 0.07 0.02 0.07 -0.04 2.71 2.83 1xdlB1 ASP 140 HB3 -0.00 -0.06 0.06 -0.04 2.70 2.65 1xdlB1 GLY 141 H 0.02 0.39 0.02 -0.55 8.43 8.31 1xdlB1 GLY 141 HA2 -0.01 0.01 0.28 -0.51 4.01 3.77 1xdlB1 GLY 141 HA3 -0.04 0.12 0.90 -0.51 4.01 4.49 1xdlB1 VAL 142 H 0.02 0.41 0.17 -0.55 8.24 8.30 1xdlB1 VAL 142 HA -0.07 0.24 0.76 -0.75 4.13 4.30 1xdlB1 VAL 142 HB 0.04 -0.08 -0.29 -0.04 2.12 1.75 1xdlB1 VAL 142 HG13 -0.22 -0.05 -0.03 -0.04 0.97 0.64 1xdlB1 VAL 142 HG23 0.02 0.02 -0.13 -0.04 0.95 0.82 1xdlB1 ASP 143 H -0.04 0.29 0.32 -0.55 8.40 8.41 1xdlB1 ASP 143 HA 0.05 0.21 0.82 -0.75 4.63 4.96 1xdlB1 ASP 143 HB2 0.12 -0.02 -0.03 -0.04 2.71 2.74 1xdlB1 ASP 143 HB3 0.08 0.06 0.06 -0.04 2.70 2.86 1xdlB1 PHE 144 H -0.13 0.20 0.31 -0.55 8.34 8.17 1xdlB1 PHE 144 HA 0.02 -0.32 0.79 -0.75 4.62 4.36 1xdlB1 PHE 144 HB2 0.02 0.13 0.07 -0.04 3.15 3.32 1xdlB1 PHE 144 HB3 0.01 0.11 -0.25 -0.04 3.06 2.89 1xdlB1 PHE 144 HD2 0.02 0.12 -0.30 -0.04 7.28 7.07 1xdlB1 PHE 144 HE2 0.01 0.02 -0.38 -0.04 7.38 6.99 1xdlB1 PHE 144 HZ 0.00 -0.09 -0.43 -0.04 7.32 6.75 1xdlB1 GLY 145 H 0.23 0.66 0.26 -0.55 8.43 9.04 1xdlB1 GLY 145 HA2 -0.13 0.09 1.09 -0.51 4.01 4.55 1xdlB1 GLY 145 HA3 0.09 0.03 0.39 -0.51 4.01 4.01 1xdlB1 LYS 146 H 0.07 0.29 0.37 -0.55 8.42 8.60 1xdlB1 LYS 146 HA 0.25 0.30 0.92 -0.75 4.32 5.03 1xdlB1 LYS 146 HB2 0.11 0.08 -0.17 -0.04 1.87 1.86 1xdlB1 LYS 146 HB3 0.03 -0.15 0.03 -0.04 1.79 1.66 1xdlB1 LYS 146 HG2 0.00 -0.21 0.13 -0.04 1.46 1.34 1xdlB1 LYS 146 HG3 0.08 0.17 0.04 -0.04 1.46 1.70 1xdlB1 LYS 146 HD2 0.03 0.02 -0.11 -0.04 1.69 1.59 1xdlB1 LYS 146 HD3 -0.02 -0.11 -0.08 -0.04 1.68 1.43 1xdlB1 LYS 146 HE2 -0.08 -0.05 -0.09 -0.04 2.99 2.72 1xdlB1 LYS 146 HE3 -0.01 0.13 -0.07 -0.04 2.99 3.00 1xdlB1 TRP 147 H 0.02 0.27 0.13 -0.55 7.97 7.85 1xdlB1 TRP 147 HA -0.27 -0.11 0.31 -0.75 4.62 3.80 1xdlB1 TRP 147 HB2 -0.94 0.21 0.30 -0.04 3.23 2.77 1xdlB1 TRP 147 HB3 -2.39 0.01 -0.26 -0.04 3.23 0.55 1xdlB1 TRP 147 HD1 -0.19 -0.02 -0.47 -0.04 7.22 6.49 1xdlB1 TRP 147 HE1 -0.06 -0.03 -0.12 -0.04 10.20 9.96 1xdlB1 TRP 147 HE3 -0.21 0.00 -0.19 -0.04 7.59 7.16 1xdlB1 TRP 147 HZ2 -0.03 -0.03 0.01 -0.04 7.44 7.34 1xdlB1 TRP 147 HZ3 -0.04 0.20 -0.16 -0.04 7.13 7.09 1xdlB1 TRP 147 HH2 -0.02 0.10 0.24 -0.04 7.19 7.47 1xdlB1 ARG 148 H -1.21 0.18 0.04 -0.55 8.46 6.92 1xdlB1 ARG 148 HA -0.13 0.38 0.88 -0.75 4.34 4.71 1xdlB1 ARG 148 HB2 -0.20 0.02 -0.06 -0.04 1.90 1.61 1xdlB1 ARG 148 HB3 -0.39 -0.05 0.07 -0.04 1.80 1.40 1xdlB1 ARG 148 HG2 -0.17 -0.01 0.08 -0.04 1.67 1.53 1xdlB1 ARG 148 HG3 -0.10 0.11 0.10 -0.04 1.67 1.75 1xdlB1 ARG 148 HD2 -0.11 0.00 0.01 -0.04 3.22 3.08 1xdlB1 ARG 148 HD3 -0.17 -0.04 0.02 -0.04 3.22 2.99 1xdlB1 SER 159 HA -0.01 0.00 0.21 -0.75 4.49 3.94 1xdlB1 SER 159 HB2 0.00 -0.03 0.02 -0.04 3.95 3.89 1xdlB1 SER 159 HB3 -0.00 0.08 0.07 -0.04 3.93 4.04 1xdlB1 SER 160 H -0.00 0.16 0.07 -0.55 8.46 8.14 1xdlB1 SER 160 HA 0.00 0.07 0.31 -0.75 4.49 4.12 1xdlB1 SER 160 HB2 0.01 -0.05 0.06 -0.04 3.95 3.93 1xdlB1 SER 160 HB3 0.01 0.06 0.02 -0.04 3.93 3.99 1xdlB1 LEU 161 H 0.00 0.03 -0.37 -0.55 8.37 7.48 1xdlB1 LEU 161 HA 0.01 0.06 0.37 -0.75 4.35 4.04 1xdlB1 LEU 161 HB2 0.01 0.01 0.06 -0.04 1.64 1.68 1xdlB1 LEU 161 HB3 0.01 -0.06 0.09 -0.04 1.64 1.64 1xdlB1 LEU 161 HG 0.01 0.01 -0.17 -0.04 1.64 1.45 1xdlB1 LEU 161 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 1xdlB1 LEU 161 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 1xdlB1 ALA 162 H 0.00 0.13 0.00 -0.55 8.40 7.99 1xdlB1 ALA 162 HA 0.01 -0.02 0.32 -0.75 4.34 3.89 1xdlB1 ALA 162 HB3 -0.00 0.03 0.17 -0.04 1.41 1.57 1xdlB1 ILE 163 H -0.00 0.39 -0.20 -0.55 8.25 7.89 1xdlB1 ILE 163 HA -0.00 -0.04 0.32 -0.75 4.18 3.70 1xdlB1 ILE 163 HB -0.00 0.14 0.02 -0.04 1.89 2.01 1xdlB1 ILE 163 HG12 -0.02 -0.04 -0.01 -0.04 1.49 1.38 1xdlB1 ILE 163 HG13 -0.01 0.05 -0.03 -0.04 1.21 1.18 1xdlB1 ILE 163 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.78 1xdlB1 ILE 163 HD13 -0.03 -0.02 -0.22 -0.04 0.88 0.58 1xdlB1 GLN 164 H 0.01 0.57 -0.09 -0.55 8.47 8.41 1xdlB1 GLN 164 HA 0.01 -0.02 0.38 -0.75 4.36 3.99 1xdlB1 GLN 164 HB2 0.02 0.11 0.16 -0.04 2.15 2.39 1xdlB1 GLN 164 HB3 0.02 -0.06 0.04 -0.04 2.02 1.97 1xdlB1 GLN 164 HG2 0.02 -0.05 0.05 -0.04 2.40 2.38 1xdlB1 GLN 164 HG3 0.01 0.36 0.15 -0.04 2.39 2.88 1xdlB1 GLN 164 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.86 1xdlB1 GLN 164 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 1xdlB1 GLU 165 H 0.02 0.60 -0.13 -0.55 8.60 8.54 1xdlB1 GLU 165 HA 0.03 0.05 0.48 -0.75 4.29 4.09 1xdlB1 GLU 165 HB2 0.02 0.14 0.16 -0.04 2.09 2.37 1xdlB1 GLU 165 HB3 0.03 -0.05 -0.02 -0.04 1.99 1.91 1xdlB1 GLU 165 HG2 0.02 0.08 -0.04 -0.04 2.34 2.35 1xdlB1 GLU 165 HG3 0.02 -0.05 -0.04 -0.04 2.34 2.23 1xdlB1 ASN 166 H 0.03 0.59 0.00 -0.55 8.53 8.61 1xdlB1 ASN 166 HA 0.08 -0.01 0.38 -0.75 4.76 4.45 1xdlB1 ASN 166 HB2 0.02 0.10 0.03 -0.04 2.88 3.00 1xdlB1 ASN 166 HB3 0.05 -0.07 0.03 -0.04 2.79 2.76 1xdlB1 ASN 166 HD21 0.01 -0.06 -1.53 -0.04 7.03 5.40 1xdlB1 ASN 166 HD22 0.01 -0.01 -0.84 -0.04 7.74 6.86 1xdlB1 ALA 167 H 0.01 0.86 -0.15 -0.55 8.40 8.58 1xdlB1 ALA 167 HA -0.03 -0.01 0.38 -0.75 4.34 3.93 1xdlB1 ALA 167 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 1xdlB1 ASN 168 H 0.02 0.64 -0.04 -0.55 8.53 8.61 1xdlB1 ASN 168 HA -0.04 0.00 0.33 -0.75 4.76 4.30 1xdlB1 ASN 168 HB2 0.05 0.13 0.14 -0.04 2.88 3.16 1xdlB1 ASN 168 HB3 0.14 -0.07 0.10 -0.04 2.79 2.92 1xdlB1 ASN 168 HD21 0.05 -0.06 0.03 -0.04 7.03 7.02 1xdlB1 ASN 168 HD22 0.06 -0.05 0.02 -0.04 7.74 7.73 1xdlB1 ALA 169 H 0.01 0.26 -0.82 -0.55 8.40 7.30 1xdlB1 ALA 169 HA -0.01 0.01 0.57 -0.75 4.34 4.16 1xdlB1 ALA 169 HB3 0.11 0.05 0.13 -0.04 1.41 1.66 1xdlB1 LEU 170 H 0.02 0.83 0.15 -0.55 8.37 8.82 1xdlB1 LEU 170 HA 0.09 -0.06 0.32 -0.75 4.35 3.94 1xdlB1 LEU 170 HB2 -0.01 0.24 0.19 -0.04 1.64 2.02 1xdlB1 LEU 170 HB3 -0.01 -0.02 -0.05 -0.04 1.64 1.52 1xdlB1 LEU 170 HG 0.31 -0.10 -0.02 -0.04 1.64 1.79 1xdlB1 LEU 170 HD13 0.07 0.03 -0.08 -0.04 0.93 0.92 1xdlB1 LEU 170 HD23 0.17 0.01 -0.13 -0.04 0.89 0.91 1xdlB1 ALA 171 H -0.20 0.30 -0.70 -0.55 8.40 7.26 1xdlB1 ALA 171 HA -0.30 0.05 0.40 -0.75 4.34 3.73 1xdlB1 ALA 171 HB3 -0.90 0.05 -0.10 -0.04 1.41 0.42 1xdlB1 ARG 172 H -0.18 0.48 -0.23 -0.55 8.46 7.97 1xdlB1 ARG 172 HA -0.04 0.06 0.50 -0.75 4.34 4.11 1xdlB1 ARG 172 HB2 -0.14 0.00 0.20 -0.04 1.90 1.92 1xdlB1 ARG 172 HB3 -0.06 -0.08 0.06 -0.04 1.80 1.68 1xdlB1 ARG 172 HG2 0.09 -0.05 0.08 -0.04 1.67 1.75 1xdlB1 ARG 172 HG3 -0.03 0.46 0.35 -0.04 1.67 2.42 1xdlB1 ARG 172 HD2 -0.04 -0.07 0.09 -0.04 3.22 3.16 1xdlB1 ARG 172 HD3 0.01 -0.07 0.03 -0.04 3.22 3.15 1xdlB1 TYR 173 H -0.22 0.47 0.02 -0.55 8.29 8.01 1xdlB1 TYR 173 HA -0.39 -0.01 0.29 -0.75 4.56 3.69 1xdlB1 TYR 173 HB2 -1.30 -0.03 0.01 -0.04 3.06 1.70 1xdlB1 TYR 173 HB3 -0.60 0.03 0.03 -0.04 2.98 2.40 1xdlB1 TYR 173 HD2 -0.15 -0.02 -0.06 -0.04 7.15 6.89 1xdlB1 TYR 173 HE2 0.09 0.03 -0.25 -0.04 6.85 6.68 1xdlB1 ALA 174 H -0.30 0.18 -0.99 -0.55 8.40 6.75 1xdlB1 ALA 174 HA -0.51 -0.03 0.34 -0.75 4.34 3.39 1xdlB1 ALA 174 HB3 -0.23 0.12 0.12 -0.04 1.41 1.38 1xdlB1 SER 175 H -0.13 0.49 0.11 -0.55 8.46 8.38 1xdlB1 SER 175 HA -0.05 -0.02 0.29 -0.75 4.49 3.96 1xdlB1 SER 175 HB2 -0.00 -0.02 0.00 -0.04 3.95 3.89 1xdlB1 SER 175 HB3 0.02 0.08 0.12 -0.04 3.93 4.11 1xdlB1 ILE 176 H -0.09 0.55 -0.35 -0.55 8.25 7.81 1xdlB1 ILE 176 HA -0.03 -0.01 0.39 -0.75 4.18 3.78 1xdlB1 ILE 176 HB -0.06 0.14 0.01 -0.04 1.89 1.93 1xdlB1 ILE 176 HG12 -0.02 -0.07 0.02 -0.04 1.49 1.38 1xdlB1 ILE 176 HG13 -0.05 0.11 -0.01 -0.04 1.21 1.23 1xdlB1 ILE 176 HG23 0.00 -0.04 -0.27 -0.04 0.93 0.58 1xdlB1 ILE 176 HD13 -0.05 -0.07 -0.05 -0.04 0.88 0.67 1xdlB1 CYS 177 H -0.11 0.50 -0.04 -0.55 8.50 8.31 1xdlB1 CYS 177 HA 0.01 -0.08 0.30 -0.75 4.58 4.05 1xdlB1 CYS 177 HB2 -0.16 0.20 0.06 -0.04 2.97 3.03 1xdlB1 CYS 177 HB3 -0.02 -0.09 -0.40 -0.04 2.97 2.42 1xdlB1 GLN 178 H -0.06 0.36 -0.38 -0.55 8.47 7.84 1xdlB1 GLN 178 HA -0.00 0.26 0.20 -0.75 4.36 4.06 1xdlB1 GLN 178 HB2 -0.03 0.08 -0.06 -0.04 2.15 2.10 1xdlB1 GLN 178 HB3 -0.01 -0.08 -0.01 -0.04 2.02 1.87 1xdlB1 GLN 178 HG2 0.03 0.20 0.04 -0.04 2.40 2.62 1xdlB1 GLN 178 HG3 -0.04 -0.04 -0.07 -0.04 2.39 2.20 1xdlB1 GLN 178 HE21 0.17 -0.38 0.06 -0.04 6.97 6.78 1xdlB1 GLN 178 HE22 0.06 0.05 -0.03 -0.04 7.69 7.73 1xdlB1 GLN 179 H -0.02 0.52 -0.40 -0.55 8.47 8.03 1xdlB1 GLN 179 HA -0.02 0.07 0.59 -0.75 4.36 4.24 1xdlB1 GLN 179 HB2 -0.02 0.13 0.24 -0.04 2.15 2.47 1xdlB1 GLN 179 HB3 -0.00 -0.10 0.07 -0.04 2.02 1.94 1xdlB1 GLN 179 HG2 -0.01 -0.12 0.05 -0.04 2.40 2.28 1xdlB1 GLN 179 HG3 -0.01 -0.06 0.10 -0.04 2.39 2.38 1xdlB1 GLN 179 HE21 -0.01 0.14 0.14 -0.04 6.97 7.20 1xdlB1 GLN 179 HE22 -0.01 -0.14 0.07 -0.04 7.69 7.58 1xdlB1 ASN 180 H 0.00 0.42 -0.17 -0.55 8.53 8.24 1xdlB1 ASN 180 HA 0.01 0.13 0.77 -0.75 4.76 4.92 1xdlB1 ASN 180 HB2 0.04 0.07 0.19 -0.04 2.88 3.14 1xdlB1 ASN 180 HB3 0.04 -0.07 0.12 -0.04 2.79 2.84 1xdlB1 ASN 180 HD21 0.02 -0.22 -0.01 -0.04 7.03 6.78 1xdlB1 ASN 180 HD22 0.03 0.06 -0.03 -0.04 7.74 7.76 1xdlB1 GLY 181 H 0.00 0.27 -0.35 -0.55 8.43 7.81 1xdlB1 GLY 181 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 1xdlB1 GLY 181 HA3 0.02 -0.04 0.28 -0.51 4.01 3.76 1xdlB1 LEU 182 H 0.04 0.44 -0.60 -0.55 8.37 7.70 1xdlB1 LEU 182 HA 0.07 0.40 0.34 -0.75 4.35 4.41 1xdlB1 LEU 182 HB2 0.05 0.06 -0.06 -0.04 1.64 1.65 1xdlB1 LEU 182 HB3 0.07 -0.22 -0.14 -0.04 1.64 1.31 1xdlB1 LEU 182 HG 0.04 -0.14 -0.58 -0.04 1.64 0.92 1xdlB1 LEU 182 HD13 0.06 0.00 -0.08 -0.04 0.93 0.88 1xdlB1 LEU 182 HD23 0.05 -0.05 -0.21 -0.04 0.89 0.63 1xdlB1 VAL 183 H 0.14 -0.09 0.18 -0.55 8.24 7.92 1xdlB1 VAL 183 HA 0.04 0.36 0.96 -0.75 4.13 4.73 1xdlB1 VAL 183 HB 0.15 -0.20 0.07 -0.04 2.12 2.09 1xdlB1 VAL 183 HG13 0.01 0.15 -0.27 -0.04 0.97 0.82 1xdlB1 VAL 183 HG23 0.07 0.05 -0.08 -0.04 0.95 0.95 1xdlB1 PRO 184 HA -0.13 -0.02 0.57 -0.51 4.44 4.34 1xdlB1 PRO 184 HB2 -0.41 -0.04 -0.07 -0.04 2.28 1.72 1xdlB1 PRO 184 HB3 -0.50 0.14 0.08 -0.04 2.02 1.70 1xdlB1 PRO 184 HG2 -0.10 -0.01 0.14 -0.04 2.03 2.01 1xdlB1 PRO 184 HG3 -0.15 -0.03 -0.03 -0.04 2.03 1.78 1xdlB1 PRO 184 HD2 -0.01 0.47 0.26 -0.04 3.68 4.36 1xdlB1 PRO 184 HD3 -0.07 0.07 -0.07 -0.04 3.65 3.54 1xdlB1 ILE 185 H 0.28 0.20 0.07 -0.55 8.25 8.25 1xdlB1 ILE 185 HA 0.06 0.20 0.65 -0.75 4.18 4.33 1xdlB1 ILE 185 HB 0.26 0.27 0.12 -0.04 1.89 2.50 1xdlB1 ILE 185 HG12 0.06 -0.04 -0.33 -0.04 1.49 1.13 1xdlB1 ILE 185 HG13 0.02 0.06 -0.22 -0.04 1.21 1.03 1xdlB1 ILE 185 HG23 0.27 -0.09 0.25 -0.04 0.93 1.32 1xdlB1 ILE 185 HD13 0.12 -0.03 -0.16 -0.04 0.88 0.77 1xdlB1 VAL 186 H -0.00 0.49 -0.02 -0.55 8.24 8.15 1xdlB1 VAL 186 HA 0.12 -0.05 0.21 -0.75 4.13 3.65 1xdlB1 VAL 186 HB -0.06 0.06 0.30 -0.04 2.12 2.37 1xdlB1 VAL 186 HG13 -0.19 -0.03 -0.14 -0.04 0.97 0.57 1xdlB1 VAL 186 HG23 -0.15 0.04 0.04 -0.04 0.95 0.83 1xdlB1 GLU 187 H 0.20 0.17 0.26 -0.55 8.60 8.69 1xdlB1 GLU 187 HA 0.02 0.19 0.84 -0.75 4.29 4.59 1xdlB1 GLU 187 HB2 0.08 0.04 0.10 -0.04 2.09 2.27 1xdlB1 GLU 187 HB3 0.06 0.10 0.32 -0.04 1.99 2.43 1xdlB1 GLU 187 HG2 0.00 -0.09 -0.08 -0.04 2.34 2.13 1xdlB1 GLU 187 HG3 0.02 0.18 -0.00 -0.04 2.34 2.50 1xdlB1 PRO 188 HA 0.01 -0.00 0.70 -0.51 4.44 4.63 1xdlB1 PRO 188 HB2 -0.02 -0.01 -0.09 -0.04 2.28 2.13 1xdlB1 PRO 188 HB3 -0.03 0.01 -0.04 -0.04 2.02 1.92 1xdlB1 PRO 188 HG2 -0.03 0.00 0.07 -0.04 2.03 2.03 1xdlB1 PRO 188 HG3 -0.05 0.06 -0.02 -0.04 2.03 1.98 1xdlB1 PRO 188 HD2 -0.02 0.47 -0.02 -0.04 3.68 4.06 1xdlB1 PRO 188 HD3 -0.03 0.00 -0.39 -0.04 3.65 3.19 1xdlB1 GLU 189 H -0.01 0.13 0.15 -0.55 8.60 8.32 1xdlB1 GLU 189 HA -0.02 0.05 0.14 -0.75 4.29 3.71 1xdlB1 GLU 189 HB2 -0.02 0.03 0.01 -0.04 2.09 2.07 1xdlB1 GLU 189 HB3 -0.02 0.00 0.06 -0.04 1.99 1.98 1xdlB1 GLU 189 HG2 -0.01 0.03 0.12 -0.04 2.34 2.44 1xdlB1 GLU 189 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.27 1xdlB1 HIS 200 HA 0.10 -0.02 0.24 -0.75 4.63 4.20 1xdlB1 HIS 200 HB2 0.08 0.05 0.06 -0.04 3.26 3.41 1xdlB1 HIS 200 HB3 0.05 0.00 0.06 -0.04 3.20 3.27 1xdlB1 HIS 200 HD2 0.02 0.03 -0.09 -0.04 6.97 6.88 1xdlB1 HIS 200 HE1 -0.08 0.04 -0.06 -0.04 7.75 7.61 1xdlB1 CYS 201 H 0.00 0.27 0.15 -0.55 8.50 8.37 1xdlB1 CYS 201 HA -0.22 0.02 1.07 -0.75 4.58 4.69 1xdlB1 CYS 201 HB2 -0.04 -0.02 -0.18 -0.04 2.97 2.69 1xdlB1 CYS 201 HB3 -0.06 0.02 -0.18 -0.04 2.97 2.71 1xdlB1 GLN 202 H -0.03 0.06 -0.87 -0.55 8.47 7.08 1xdlB1 GLN 202 HA -0.00 0.11 0.38 -0.75 4.36 4.09 1xdlB1 GLN 202 HB2 0.03 0.00 -0.01 -0.04 2.15 2.13 1xdlB1 GLN 202 HB3 0.06 0.01 -0.03 -0.04 2.02 2.02 1xdlB1 GLN 202 HG2 0.04 0.03 -0.07 -0.04 2.40 2.36 1xdlB1 GLN 202 HG3 0.02 -0.02 -0.15 -0.04 2.39 2.20 1xdlB1 GLN 202 HE21 0.07 -0.01 -0.07 -0.04 6.97 6.92 1xdlB1 GLN 202 HE22 0.07 0.01 -0.07 -0.04 7.69 7.66 1xdlB1 TYR 203 H 0.12 0.12 -0.03 -0.55 8.29 7.95 1xdlB1 TYR 203 HA -0.01 0.05 0.30 -0.75 4.56 4.15 1xdlB1 TYR 203 HB2 0.07 -0.01 0.13 -0.04 3.06 3.20 1xdlB1 TYR 203 HB3 -0.06 0.11 0.13 -0.04 2.98 3.12 1xdlB1 TYR 203 HD2 0.15 -0.01 0.03 -0.04 7.15 7.27 1xdlB1 TYR 203 HE2 0.06 -0.00 -0.03 -0.04 6.85 6.84 1xdlB1 VAL 204 H -0.32 0.37 -0.47 -0.55 8.24 7.27 1xdlB1 VAL 204 HA -0.30 -0.02 0.30 -0.75 4.13 3.36 1xdlB1 VAL 204 HB -0.21 0.11 -0.23 -0.04 2.12 1.75 1xdlB1 VAL 204 HG13 -0.12 -0.01 -0.14 -0.04 0.97 0.67 1xdlB1 VAL 204 HG23 -0.53 0.03 -0.11 -0.04 0.95 0.30 1xdlB1 THR 205 H -0.09 0.66 -0.10 -0.55 8.28 8.20 1xdlB1 THR 205 HA -0.03 -0.07 0.32 -0.75 4.39 3.86 1xdlB1 THR 205 HB -0.01 0.05 0.21 -0.04 4.32 4.53 1xdlB1 THR 205 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 1xdlB1 GLU 206 H 0.02 0.75 -0.29 -0.55 8.60 8.54 1xdlB1 GLU 206 HA 0.03 0.05 0.37 -0.75 4.29 3.98 1xdlB1 GLU 206 HB2 0.11 0.08 0.07 -0.04 2.09 2.31 1xdlB1 GLU 206 HB3 0.06 0.00 -0.05 -0.04 1.99 1.95 1xdlB1 GLU 206 HG2 0.04 0.03 -0.01 -0.04 2.34 2.35 1xdlB1 GLU 206 HG3 0.05 0.10 -0.10 -0.04 2.34 2.35 1xdlB1 LYS 207 H 0.04 0.59 0.00 -0.55 8.42 8.50 1xdlB1 LYS 207 HA 0.05 0.02 0.39 -0.75 4.32 4.02 1xdlB1 LYS 207 HB2 0.04 0.04 0.13 -0.04 1.87 2.04 1xdlB1 LYS 207 HB3 -0.08 0.06 0.20 -0.04 1.79 1.94 1xdlB1 LYS 207 HG2 -0.01 -0.03 -0.25 -0.04 1.46 1.12 1xdlB1 LYS 207 HG3 0.04 -0.01 -0.01 -0.04 1.46 1.44 1xdlB1 LYS 207 HD2 -0.06 0.01 -0.03 -0.04 1.69 1.57 1xdlB1 LYS 207 HD3 -0.12 -0.00 -0.05 -0.04 1.68 1.47 1xdlB1 LYS 207 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.83 1xdlB1 LYS 207 HE3 0.02 0.02 -0.03 -0.04 2.99 2.95 1xdlB1 VAL 208 H -0.03 0.69 -0.02 -0.55 8.24 8.33 1xdlB1 VAL 208 HA -0.01 -0.06 0.33 -0.75 4.13 3.63 1xdlB1 VAL 208 HB -0.02 0.10 0.05 -0.04 2.12 2.22 1xdlB1 VAL 208 HG13 -0.02 -0.03 -0.10 -0.04 0.97 0.78 1xdlB1 VAL 208 HG23 -0.05 0.19 -0.07 -0.04 0.95 0.98 1xdlB1 LEU 209 H 0.01 0.62 -0.15 -0.55 8.37 8.29 1xdlB1 LEU 209 HA 0.04 -0.06 0.40 -0.75 4.35 3.97 1xdlB1 LEU 209 HB2 0.02 0.32 0.25 -0.04 1.64 2.19 1xdlB1 LEU 209 HB3 0.07 -0.01 -0.06 -0.04 1.64 1.60 1xdlB1 LEU 209 HG 0.01 -0.09 0.06 -0.04 1.64 1.58 1xdlB1 LEU 209 HD13 -0.03 0.02 -0.06 -0.04 0.93 0.82 1xdlB1 LEU 209 HD23 0.13 -0.02 -0.01 -0.04 0.89 0.95 1xdlB1 ALA 210 H 0.04 0.82 -0.09 -0.55 8.40 8.63 1xdlB1 ALA 210 HA 0.07 0.04 0.36 -0.75 4.34 4.06 1xdlB1 ALA 210 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1xdlB1 ALA 211 H 0.02 0.50 -0.43 -0.55 8.40 7.95 1xdlB1 ALA 211 HA 0.02 0.01 0.55 -0.75 4.34 4.17 1xdlB1 ALA 211 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 1xdlB1 VAL 212 H -0.01 0.73 0.15 -0.55 8.24 8.55 1xdlB1 VAL 212 HA -0.10 -0.08 0.37 -0.75 4.13 3.57 1xdlB1 VAL 212 HB -0.11 0.16 0.21 -0.04 2.12 2.33 1xdlB1 VAL 212 HG13 -0.32 -0.01 -0.14 -0.04 0.97 0.46 1xdlB1 VAL 212 HG23 -0.04 0.16 -0.02 -0.04 0.95 1.01 1xdlB1 TYR 213 H 0.06 0.76 -0.06 -0.55 8.29 8.50 1xdlB1 TYR 213 HA -0.04 0.00 0.50 -0.75 4.56 4.28 1xdlB1 TYR 213 HB2 -0.03 0.15 0.03 -0.04 3.06 3.17 1xdlB1 TYR 213 HB3 -0.02 -0.01 0.02 -0.04 2.98 2.92 1xdlB1 TYR 213 HD2 -0.06 0.01 -0.03 -0.04 7.15 7.03 1xdlB1 TYR 213 HE2 -0.12 -0.01 -0.05 -0.04 6.85 6.63 1xdlB1 LYS 214 H 0.05 0.33 -0.45 -0.55 8.42 7.80 1xdlB1 LYS 214 HA 0.06 0.02 0.45 -0.75 4.32 4.10 1xdlB1 LYS 214 HB2 0.04 0.13 0.21 -0.04 1.87 2.21 1xdlB1 LYS 214 HB3 0.03 0.14 0.31 -0.04 1.79 2.22 1xdlB1 LYS 214 HG2 0.03 -0.06 0.01 -0.04 1.46 1.40 1xdlB1 LYS 214 HG3 0.04 -0.05 -0.24 -0.04 1.46 1.16 1xdlB1 LYS 214 HD2 0.04 0.00 0.05 -0.04 1.69 1.74 1xdlB1 LYS 214 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 1xdlB1 LYS 214 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1xdlB1 LYS 214 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1xdlB1 ALA 215 H -0.00 0.89 0.03 -0.55 8.40 8.77 1xdlB1 ALA 215 HA 0.07 -0.04 0.30 -0.75 4.34 3.91 1xdlB1 ALA 215 HB3 -0.07 0.04 -0.09 -0.04 1.41 1.25 1xdlB1 LEU 216 H -0.10 0.54 -0.25 -0.55 8.37 8.01 1xdlB1 LEU 216 HA -0.12 -0.04 0.38 -0.75 4.35 3.82 1xdlB1 LEU 216 HB2 -0.11 0.14 0.12 -0.04 1.64 1.74 1xdlB1 LEU 216 HB3 -0.05 -0.08 -0.05 -0.04 1.64 1.41 1xdlB1 LEU 216 HG -0.22 -0.08 -0.04 -0.04 1.64 1.26 1xdlB1 LEU 216 HD13 -0.47 0.15 -0.11 -0.04 0.93 0.46 1xdlB1 LEU 216 HD23 -0.15 -0.02 -0.05 -0.04 0.89 0.63 1xdlB1 ASN 217 H 0.05 0.55 -0.24 -0.55 8.53 8.35 1xdlB1 ASN 217 HA 0.09 -0.02 0.41 -0.75 4.76 4.48 1xdlB1 ASN 217 HB2 0.07 0.00 0.16 -0.04 2.88 3.07 1xdlB1 ASN 217 HB3 0.06 0.13 0.17 -0.04 2.79 3.10 1xdlB1 ASN 217 HD21 0.01 -0.06 -0.00 -0.04 7.03 6.94 1xdlB1 ASN 217 HD22 0.03 0.04 -0.18 -0.04 7.74 7.59 1xdlB1 ASP 218 H 0.12 0.45 -0.44 -0.55 8.40 7.98 1xdlB1 ASP 218 HA 0.04 0.09 0.66 -0.75 4.63 4.67 1xdlB1 ASP 218 HB2 0.23 0.14 0.20 -0.04 2.71 3.23 1xdlB1 ASP 218 HB3 0.01 -0.08 0.03 -0.04 2.70 2.62 1xdlB1 HIS 219 H 0.42 0.38 0.08 -0.55 8.41 8.75 1xdlB1 HIS 219 HA 0.03 0.04 0.38 -0.75 4.63 4.33 1xdlB1 HIS 219 HB2 -0.01 0.02 0.07 -0.04 3.26 3.30 1xdlB1 HIS 219 HB3 -0.01 -0.03 0.13 -0.04 3.20 3.25 1xdlB1 HIS 219 HD2 -0.03 -0.02 -0.10 -0.04 6.97 6.77 1xdlB1 HIS 219 HE1 -0.01 -0.07 0.04 -0.04 7.75 7.66 1xdlB1 HIS 220 H 0.17 0.07 -1.43 -0.55 8.41 6.67 1xdlB1 HIS 220 HA 0.06 0.08 0.24 -0.75 4.63 4.25 1xdlB1 HIS 220 HB2 0.05 0.06 -0.08 -0.04 3.26 3.25 1xdlB1 HIS 220 HB3 0.05 0.05 0.19 -0.04 3.20 3.46 1xdlB1 HIS 220 HD2 0.07 0.14 -0.05 -0.04 6.97 7.08 1xdlB1 HIS 220 HE1 0.04 -0.03 0.03 -0.04 7.75 7.75 1xdlB1 VAL 221 H 0.12 0.45 -0.05 -0.55 8.24 8.21 1xdlB1 VAL 221 HA 0.03 0.09 0.34 -0.75 4.13 3.83 1xdlB1 VAL 221 HB 0.02 -0.04 -0.12 -0.04 2.12 1.94 1xdlB1 VAL 221 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.72 1xdlB1 VAL 221 HG23 -0.04 0.05 0.06 -0.04 0.95 0.98 1xdlB1 TYR 222 H 0.10 0.21 -0.06 -0.55 8.29 7.99 1xdlB1 TYR 222 HA 0.01 0.18 0.78 -0.75 4.56 4.78 1xdlB1 TYR 222 HB2 -0.05 0.06 -0.03 -0.04 3.06 3.00 1xdlB1 TYR 222 HB3 -0.03 0.09 0.13 -0.04 2.98 3.12 1xdlB1 TYR 222 HD2 -0.01 0.10 0.02 -0.04 7.15 7.22 1xdlB1 TYR 222 HE2 0.01 0.07 -0.10 -0.04 6.85 6.78 1xdlB1 LEU 223 H -0.04 0.29 -0.24 -0.55 8.37 7.84 1xdlB1 LEU 223 HA -0.04 0.05 0.15 -0.75 4.35 3.75 1xdlB1 LEU 223 HB2 -0.07 -0.03 -0.02 -0.04 1.64 1.49 1xdlB1 LEU 223 HB3 -0.04 0.01 -0.28 -0.04 1.64 1.29 1xdlB1 LEU 223 HG 0.06 0.02 -0.10 -0.04 1.64 1.58 1xdlB1 LEU 223 HD13 0.07 0.00 -0.04 -0.04 0.93 0.92 1xdlB1 LEU 223 HD23 0.23 0.01 -0.07 -0.04 0.89 1.02 1xdlB1 GLU 224 H -0.66 -0.02 -0.38 -0.55 8.60 6.99 1xdlB1 GLU 224 HA -0.20 0.47 0.42 -0.75 4.29 4.23 1xdlB1 GLU 224 HB2 -1.43 -0.10 -0.01 -0.04 2.09 0.51 1xdlB1 GLU 224 HB3 -0.22 0.02 0.04 -0.04 1.99 1.79 1xdlB1 GLU 224 HG2 -0.10 -0.02 0.02 -0.04 2.34 2.20 1xdlB1 GLU 224 HG3 -0.15 0.20 0.08 -0.04 2.34 2.43 1xdlB1 GLY 225 H -0.46 0.53 -0.33 -0.55 8.43 7.63 1xdlB1 GLY 225 HA2 0.08 0.19 0.55 -0.51 4.01 4.32 1xdlB1 GLY 225 HA3 0.31 -0.11 0.27 -0.51 4.01 3.98 1xdlB1 THR 226 H -0.06 0.38 -0.43 -0.55 8.28 7.62 1xdlB1 THR 226 HA -0.02 0.17 0.82 -0.75 4.39 4.60 1xdlB1 THR 226 HB -0.03 0.36 0.11 -0.04 4.32 4.72 1xdlB1 THR 226 HG23 0.00 -0.01 0.07 -0.04 1.22 1.24 1xdlB1 LEU 227 H -0.02 0.38 0.33 -0.55 8.37 8.50 1xdlB1 LEU 227 HA -0.06 0.14 0.45 -0.75 4.35 4.12 1xdlB1 LEU 227 HB2 -0.06 -0.03 -0.22 -0.04 1.64 1.29 1xdlB1 LEU 227 HB3 -0.09 -0.09 -0.12 -0.04 1.64 1.31 1xdlB1 LEU 227 HG -0.09 0.27 -0.09 -0.04 1.64 1.69 1xdlB1 LEU 227 HD13 -0.24 -0.00 -0.14 -0.04 0.93 0.51 1xdlB1 LEU 227 HD23 -0.09 -0.02 0.00 -0.04 0.89 0.75 1xdlB1 LEU 228 H -0.10 0.36 0.13 -0.55 8.37 8.21 1xdlB1 LEU 228 HA -0.03 0.22 0.95 -0.75 4.35 4.73 1xdlB1 LEU 228 HB2 0.07 -0.01 -0.09 -0.04 1.64 1.57 1xdlB1 LEU 228 HB3 -0.17 0.13 0.13 -0.04 1.64 1.69 1xdlB1 LEU 228 HG -0.21 -0.02 -0.25 -0.04 1.64 1.12 1xdlB1 LEU 228 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1xdlB1 LEU 228 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.68 1xdlB1 LYS 229 H -0.03 0.47 -0.15 -0.55 8.42 8.16 1xdlB1 LYS 229 HA -0.10 0.26 0.55 -0.75 4.32 4.27 1xdlB1 LYS 229 HB2 0.00 -0.02 -0.22 -0.04 1.87 1.59 1xdlB1 LYS 229 HB3 0.02 -0.07 -0.01 -0.04 1.79 1.69 1xdlB1 LYS 229 HG2 0.03 -0.13 -0.13 -0.04 1.46 1.19 1xdlB1 LYS 229 HG3 0.03 0.34 -0.17 -0.04 1.46 1.62 1xdlB1 LYS 229 HD2 0.06 0.03 -0.11 -0.04 1.69 1.63 1xdlB1 LYS 229 HD3 0.05 -0.09 -0.07 -0.04 1.68 1.54 1xdlB1 LYS 229 HE2 0.07 -0.14 -0.03 -0.04 2.99 2.85 1xdlB1 LYS 229 HE3 0.11 0.26 0.03 -0.04 2.99 3.35 1xdlB1 PRO 230 HA -0.05 0.08 0.56 -0.51 4.44 4.52 1xdlB1 PRO 230 HB2 -0.11 0.10 0.07 -0.04 2.28 2.29 1xdlB1 PRO 230 HB3 -0.13 -0.03 0.05 -0.04 2.02 1.87 1xdlB1 PRO 230 HG2 -0.59 0.04 -0.04 -0.04 2.03 1.39 1xdlB1 PRO 230 HG3 -0.45 0.05 -0.02 -0.04 2.03 1.57 1xdlB1 PRO 230 HD2 -0.39 0.13 -0.24 -0.04 3.68 3.14 1xdlB1 PRO 230 HD3 -0.25 0.05 -0.54 -0.04 3.65 2.87 1xdlB1 ASN 231 H -0.00 0.13 0.16 -0.55 8.53 8.26 1xdlB1 ASN 231 HA 0.07 -0.02 0.47 -0.75 4.76 4.53 1xdlB1 ASN 231 HB2 0.03 -0.04 0.09 -0.04 2.88 2.92 1xdlB1 ASN 231 HB3 0.01 -0.04 0.10 -0.04 2.79 2.82 1xdlB1 ASN 231 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.96 1xdlB1 ASN 231 HD22 -0.01 -0.11 0.10 -0.04 7.74 7.68 1xdlB1 MET 232 H 0.10 0.10 0.07 -0.55 8.47 8.19 1xdlB1 MET 232 HA 0.31 0.21 0.73 -0.75 4.52 5.03 1xdlB1 MET 232 HB2 0.08 -0.03 0.10 -0.04 2.15 2.25 1xdlB1 MET 232 HB3 0.01 -0.02 -0.12 -0.04 2.03 1.86 1xdlB1 MET 232 HG2 -0.12 0.09 -0.04 -0.04 2.63 2.51 1xdlB1 MET 232 HG3 0.22 0.04 -0.07 -0.04 2.56 2.72 1xdlB1 MET 232 HE3 -0.02 0.04 -0.08 -0.04 2.10 2.01 1xdlB1 VAL 233 H 0.12 0.25 0.07 -0.55 8.24 8.14 1xdlB1 VAL 233 HA 0.00 0.00 0.27 -0.75 4.13 3.65 1xdlB1 VAL 233 HB 0.04 -0.01 0.13 -0.04 2.12 2.24 1xdlB1 VAL 233 HG13 -0.01 -0.00 -0.28 -0.04 0.97 0.64 1xdlB1 VAL 233 HG23 0.06 0.05 0.09 -0.04 0.95 1.11 1xdlB1 THR 234 H -0.04 0.26 0.34 -0.55 8.28 8.28 1xdlB1 THR 234 HA -0.17 0.12 0.79 -0.75 4.39 4.39 1xdlB1 THR 234 HB -0.10 -0.15 0.05 -0.04 4.32 4.08 1xdlB1 THR 234 HG23 -0.05 0.06 -0.42 -0.04 1.22 0.78 1xdlB1 ALA 235 H -0.27 0.10 0.03 -0.55 8.40 7.72 1xdlB1 ALA 235 HA -0.09 0.06 0.18 -0.75 4.34 3.73 1xdlB1 ALA 235 HB3 0.00 0.03 0.27 -0.04 1.41 1.67 1xdlB1 TYR 243 HA 0.01 -0.09 0.27 -0.75 4.56 3.99 1xdlB1 TYR 243 HB2 0.00 -0.00 0.15 -0.04 3.06 3.17 1xdlB1 TYR 243 HB3 0.00 -0.06 -0.10 -0.04 2.98 2.78 1xdlB1 TYR 243 HD2 0.01 -0.02 0.67 -0.04 7.15 7.77 1xdlB1 TYR 243 HE2 0.02 0.02 0.08 -0.04 6.85 6.92 1xdlB1 THR 244 H 0.11 0.07 0.16 -0.55 8.28 8.07 1xdlB1 THR 244 HA 0.05 0.29 0.69 -0.75 4.39 4.67 1xdlB1 THR 244 HB 0.04 -0.20 0.13 -0.04 4.32 4.25 1xdlB1 THR 244 HG23 0.03 0.04 0.10 -0.04 1.22 1.35 1xdlB1 PRO 245 HA -0.01 0.07 0.32 -0.51 4.44 4.31 1xdlB1 PRO 245 HB2 0.00 0.09 -0.07 -0.04 2.28 2.27 1xdlB1 PRO 245 HB3 -0.02 0.07 -0.22 -0.04 2.02 1.81 1xdlB1 PRO 245 HG2 -0.00 0.06 0.04 -0.04 2.03 2.09 1xdlB1 PRO 245 HG3 -0.01 0.04 0.05 -0.04 2.03 2.06 1xdlB1 PRO 245 HD2 0.02 0.11 0.21 -0.04 3.68 3.99 1xdlB1 PRO 245 HD3 0.02 0.21 0.27 -0.04 3.65 4.11 1xdlB1 GLU 246 H 0.03 -0.05 -0.78 -0.55 8.60 7.25 1xdlB1 GLU 246 HA 0.02 0.20 0.36 -0.75 4.29 4.11 1xdlB1 GLU 246 HB2 0.03 -0.13 0.05 -0.04 2.09 2.00 1xdlB1 GLU 246 HB3 0.03 0.05 -0.05 -0.04 1.99 1.98 1xdlB1 GLU 246 HG2 0.02 0.00 0.01 -0.04 2.34 2.33 1xdlB1 GLU 246 HG3 0.02 0.11 0.01 -0.04 2.34 2.44 1xdlB1 GLN 247 H 0.06 0.35 -0.05 -0.55 8.47 8.28 1xdlB1 GLN 247 HA 0.05 0.12 0.62 -0.75 4.36 4.41 1xdlB1 GLN 247 HB2 0.19 -0.04 0.15 -0.04 2.15 2.40 1xdlB1 GLN 247 HB3 0.15 0.02 0.03 -0.04 2.02 2.19 1xdlB1 GLN 247 HG2 0.08 0.09 0.02 -0.04 2.40 2.54 1xdlB1 GLN 247 HG3 0.08 -0.10 0.12 -0.04 2.39 2.45 1xdlB1 GLN 247 HE21 0.00 0.05 0.04 -0.04 6.97 7.02 1xdlB1 GLN 247 HE22 0.05 0.04 0.03 -0.04 7.69 7.77 1xdlB1 VAL 248 H 0.06 0.44 0.01 -0.55 8.24 8.20 1xdlB1 VAL 248 HA -0.09 0.02 0.26 -0.75 4.13 3.57 1xdlB1 VAL 248 HB -0.02 -0.02 -0.11 -0.04 2.12 1.94 1xdlB1 VAL 248 HG13 -0.07 0.00 -0.15 -0.04 0.97 0.72 1xdlB1 VAL 248 HG23 0.03 0.00 -0.27 -0.04 0.95 0.67 1xdlB1 ALA 249 H -0.00 0.17 -0.90 -0.55 8.40 7.13 1xdlB1 ALA 249 HA -0.04 0.07 0.52 -0.75 4.34 4.13 1xdlB1 ALA 249 HB3 -0.02 0.02 -0.07 -0.04 1.41 1.29 1xdlB1 MET 250 H 0.02 0.16 -0.18 -0.55 8.47 7.92 1xdlB1 MET 250 HA 0.03 0.05 0.38 -0.75 4.52 4.23 1xdlB1 MET 250 HB2 0.03 0.20 0.29 -0.04 2.15 2.63 1xdlB1 MET 250 HB3 0.04 -0.12 0.34 -0.04 2.03 2.25 1xdlB1 MET 250 HG2 0.03 -0.05 0.03 -0.04 2.63 2.61 1xdlB1 MET 250 HG3 0.04 -0.05 -0.14 -0.04 2.56 2.37 1xdlB1 MET 250 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 1xdlB1 ALA 251 H 0.03 0.24 0.00 -0.55 8.40 8.13 1xdlB1 ALA 251 HA 0.05 -0.04 0.30 -0.75 4.34 3.90 1xdlB1 ALA 251 HB3 0.00 -0.00 -0.03 -0.04 1.41 1.34 1xdlB1 THR 252 H 0.03 0.30 -0.52 -0.55 8.28 7.54 1xdlB1 THR 252 HA 0.08 -0.15 0.39 -0.75 4.39 3.96 1xdlB1 THR 252 HB 0.06 0.24 0.22 -0.04 4.32 4.80 1xdlB1 THR 252 HG23 0.27 -0.05 -0.04 -0.04 1.22 1.37 1xdlB1 VAL 253 H 0.11 0.74 0.10 -0.55 8.24 8.64 1xdlB1 VAL 253 HA 0.28 0.01 0.51 -0.75 4.13 4.17 1xdlB1 VAL 253 HB 0.08 -0.08 0.10 -0.04 2.12 2.19 1xdlB1 VAL 253 HG13 0.20 0.01 -0.02 -0.04 0.97 1.13 1xdlB1 VAL 253 HG23 0.10 0.18 0.15 -0.04 0.95 1.34 1xdlB1 THR 254 H 0.13 0.49 -0.04 -0.55 8.28 8.31 1xdlB1 THR 254 HA 0.47 0.02 0.24 -0.75 4.39 4.37 1xdlB1 THR 254 HB 0.14 -0.03 -0.06 -0.04 4.32 4.33 1xdlB1 THR 254 HG23 0.19 -0.02 -0.03 -0.04 1.22 1.32 1xdlB1 ALA 255 H 0.14 0.52 -0.36 -0.55 8.40 8.15 1xdlB1 ALA 255 HA 0.06 -0.06 0.31 -0.75 4.34 3.90 1xdlB1 ALA 255 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 1xdlB1 LEU 256 H 0.11 0.53 0.11 -0.55 8.37 8.57 1xdlB1 LEU 256 HA -0.09 -0.11 0.45 -0.75 4.35 3.84 1xdlB1 LEU 256 HB2 0.13 0.13 0.23 -0.04 1.64 2.08 1xdlB1 LEU 256 HB3 -0.58 0.00 0.05 -0.04 1.64 1.08 1xdlB1 LEU 256 HG 0.04 0.16 0.17 -0.04 1.64 1.97 1xdlB1 LEU 256 HD13 -0.09 0.00 0.01 -0.04 0.93 0.81 1xdlB1 LEU 256 HD23 -0.22 -0.03 0.03 -0.04 0.89 0.63 1xdlB1 HIS 257 H 0.49 0.82 -0.06 -0.55 8.41 9.12 1xdlB1 HIS 257 HA 0.63 0.09 0.35 -0.75 4.63 4.95 1xdlB1 HIS 257 HB2 0.12 -0.02 0.04 -0.04 3.26 3.37 1xdlB1 HIS 257 HB3 0.30 0.08 0.04 -0.04 3.20 3.58 1xdlB1 HIS 257 HD2 0.02 -0.07 -0.02 -0.04 6.97 6.86 1xdlB1 HIS 257 HE1 0.05 -0.15 -0.01 -0.04 7.75 7.60 1xdlB1 ARG 258 H -0.03 0.37 -0.76 -0.55 8.46 7.48 1xdlB1 ARG 258 HA -0.30 0.04 0.74 -0.75 4.34 4.06 1xdlB1 ARG 258 HB2 -0.06 0.28 0.25 -0.04 1.90 2.33 1xdlB1 ARG 258 HB3 -0.07 -0.17 0.02 -0.04 1.80 1.54 1xdlB1 ARG 258 HG2 -0.18 -0.10 0.03 -0.04 1.67 1.38 1xdlB1 ARG 258 HG3 -0.37 0.11 -0.03 -0.04 1.67 1.33 1xdlB1 ARG 258 HD2 0.02 -0.01 -0.20 -0.04 3.22 2.98 1xdlB1 ARG 258 HD3 -0.02 -0.09 -0.05 -0.04 3.22 3.02 1xdlB1 THR 259 H -0.02 0.37 -0.07 -0.55 8.28 8.02 1xdlB1 THR 259 HA -0.02 0.12 0.92 -0.75 4.39 4.65 1xdlB1 THR 259 HB 0.01 -0.11 -0.08 -0.04 4.32 4.10 1xdlB1 THR 259 HG23 0.00 0.04 -0.16 -0.04 1.22 1.06 1xdlB1 VAL 260 H -0.17 0.50 0.30 -0.55 8.24 8.33 1xdlB1 VAL 260 HA -0.78 0.02 0.56 -0.75 4.13 3.18 1xdlB1 VAL 260 HB -0.84 0.06 0.09 -0.04 2.12 1.39 1xdlB1 VAL 260 HG13 -0.95 0.03 -0.14 -0.04 0.97 -0.13 1xdlB1 VAL 260 HG23 -0.41 -0.03 0.07 -0.04 0.95 0.54 1xdlB1 PRO 261 HA 0.05 0.08 0.27 -0.51 4.44 4.32 1xdlB1 PRO 261 HB2 -0.07 -0.12 -0.00 -0.04 2.28 2.05 1xdlB1 PRO 261 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.06 1xdlB1 PRO 261 HG2 -0.03 -0.01 0.06 -0.04 2.03 2.02 1xdlB1 PRO 261 HG3 -0.04 0.10 0.08 -0.04 2.03 2.12 1xdlB1 PRO 261 HD2 -0.88 0.00 0.18 -0.04 3.68 2.95 1xdlB1 PRO 261 HD3 -0.39 0.50 0.43 -0.04 3.65 4.15 1xdlB1 ALA 262 H 0.08 0.10 0.09 -0.55 8.40 8.12 1xdlB1 ALA 262 HA 0.28 0.28 0.49 -0.75 4.34 4.63 1xdlB1 ALA 262 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 1xdlB1 ALA 263 H 0.05 -0.05 -0.47 -0.55 8.40 7.37 1xdlB1 ALA 263 HA 0.00 0.18 0.56 -0.75 4.34 4.32 1xdlB1 ALA 263 HB3 -0.04 -0.04 -0.07 -0.04 1.41 1.22 1xdlB1 VAL 264 H 0.04 0.11 -0.41 -0.55 8.24 7.42 1xdlB1 VAL 264 HA -0.03 0.23 0.34 -0.75 4.13 3.92 1xdlB1 VAL 264 HB -0.17 0.14 -0.05 -0.04 2.12 1.99 1xdlB1 VAL 264 HG13 -0.12 -0.03 -0.25 -0.04 0.97 0.53 1xdlB1 VAL 264 HG23 0.01 -0.04 -0.11 -0.04 0.95 0.77 1xdlB1 PRO 265 HA 0.07 0.10 0.42 -0.51 4.44 4.52 1xdlB1 PRO 265 HB2 0.00 -0.04 -0.03 -0.04 2.28 2.17 1xdlB1 PRO 265 HB3 0.00 -0.00 0.13 -0.04 2.02 2.11 1xdlB1 PRO 265 HG2 -0.03 -0.01 0.06 -0.04 2.03 2.01 1xdlB1 PRO 265 HG3 -0.02 0.09 0.13 -0.04 2.03 2.18 1xdlB1 PRO 265 HD2 -0.03 0.04 0.17 -0.04 3.68 3.81 1xdlB1 PRO 265 HD3 -0.04 0.25 0.36 -0.04 3.65 4.18 1xdlB1 GLY 266 H -0.01 0.12 -0.25 -0.55 8.43 7.74 1xdlB1 GLY 266 HA2 0.08 0.28 0.76 -0.51 4.01 4.62 1xdlB1 GLY 266 HA3 -0.02 -0.03 0.21 -0.51 4.01 3.66 1xdlB1 ILE 267 H -0.01 0.75 0.21 -0.55 8.25 8.66 1xdlB1 ILE 267 HA -0.23 0.20 0.97 -0.75 4.18 4.36 1xdlB1 ILE 267 HB -0.16 0.05 0.17 -0.04 1.89 1.90 1xdlB1 ILE 267 HG12 -0.46 0.05 -0.28 -0.04 1.49 0.75 1xdlB1 ILE 267 HG13 -0.29 0.03 -0.54 -0.04 1.21 0.37 1xdlB1 ILE 267 HG23 -0.73 -0.04 0.00 -0.04 0.93 0.13 1xdlB1 ILE 267 HD13 -1.39 -0.00 -0.10 -0.04 0.88 -0.66 1xdlB1 CYS 268 H -0.14 0.14 -0.08 -0.55 8.50 7.88 1xdlB1 CYS 268 HA -0.01 0.03 0.11 -0.75 4.58 3.95 1xdlB1 CYS 268 HB2 -0.09 -0.04 -0.04 -0.04 2.97 2.75 1xdlB1 CYS 268 HB3 -0.17 -0.02 -0.49 -0.04 2.97 2.25 1xdlB1 PHE 269 H 0.01 0.50 0.14 -0.55 8.34 8.44 1xdlB1 PHE 269 HA 0.06 0.24 0.21 -0.75 4.62 4.38 1xdlB1 PHE 269 HB2 0.22 -0.04 0.00 -0.04 3.15 3.28 1xdlB1 PHE 269 HB3 0.14 -0.04 -0.01 -0.04 3.06 3.10 1xdlB1 PHE 269 HD2 0.05 0.14 0.00 -0.04 7.28 7.44 1xdlB1 PHE 269 HE2 0.04 -0.05 0.04 -0.04 7.38 7.38 1xdlB1 PHE 269 HZ 0.05 0.00 0.00 -0.04 7.32 7.34 1xdlB1 LEU 270 H 0.23 0.28 0.14 -0.55 8.37 8.47 1xdlB1 LEU 270 HA 0.32 0.24 0.80 -0.75 4.35 4.96 1xdlB1 LEU 270 HB2 0.09 -0.23 0.12 -0.04 1.64 1.58 1xdlB1 LEU 270 HB3 0.10 0.17 -0.04 -0.04 1.64 1.82 1xdlB1 LEU 270 HG 0.11 0.03 0.07 -0.04 1.64 1.80 1xdlB1 LEU 270 HD13 0.02 -0.05 -0.19 -0.04 0.93 0.68 1xdlB1 LEU 270 HD23 0.03 0.04 -0.27 -0.04 0.89 0.65 1xdlB1 SER 271 H -0.03 0.01 0.16 -0.55 8.46 8.06 1xdlB1 SER 271 HA -0.20 0.36 0.86 -0.75 4.49 4.75 1xdlB1 SER 271 HB2 -0.55 0.06 0.07 -0.04 3.95 3.49 1xdlB1 SER 271 HB3 -1.52 0.09 -0.00 -0.04 3.93 2.46 1xdlB1 GLY 272 H -0.03 0.03 0.04 -0.55 8.43 7.92 1xdlB1 GLY 272 HA2 -0.03 -0.07 0.36 -0.51 4.01 3.75 1xdlB1 GLY 272 HA3 -0.02 0.12 0.33 -0.51 4.01 3.92 1xdlB1 GLY 273 H -0.06 -0.06 -0.07 -0.55 8.43 7.69 1xdlB1 GLY 273 HA2 -0.04 -0.07 0.32 -0.51 4.01 3.72 1xdlB1 GLY 273 HA3 -0.04 0.27 0.93 -0.51 4.01 4.67 1xdlB1 MET 274 H -0.10 0.74 -0.01 -0.55 8.47 8.55 1xdlB1 MET 274 HA -0.06 0.07 0.55 -0.75 4.52 4.33 1xdlB1 MET 274 HB2 -0.17 -0.08 0.06 -0.04 2.15 1.93 1xdlB1 MET 274 HB3 -0.10 -0.10 -0.04 -0.04 2.03 1.75 1xdlB1 MET 274 HG2 -0.06 -0.00 -0.04 -0.04 2.63 2.48 1xdlB1 MET 274 HG3 -0.08 0.22 0.01 -0.04 2.56 2.67 1xdlB1 MET 274 HE3 -0.13 0.01 0.03 -0.04 2.10 1.98 1xdlB1 SER 275 H -0.05 0.15 0.22 -0.55 8.46 8.22 1xdlB1 SER 275 HA -0.05 0.11 0.44 -0.75 4.49 4.25 1xdlB1 SER 275 HB2 -0.03 0.02 0.14 -0.04 3.95 4.05 1xdlB1 SER 275 HB3 -0.03 0.14 0.17 -0.04 3.93 4.18 1xdlB1 GLU 276 H -0.04 0.17 0.15 -0.55 8.60 8.34 1xdlB1 GLU 276 HA -0.08 0.08 0.38 -0.75 4.29 3.91 1xdlB1 GLU 276 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.07 1xdlB1 GLU 276 HB3 -0.03 0.15 0.08 -0.04 1.99 2.15 1xdlB1 GLU 276 HG2 -0.01 0.06 0.08 -0.04 2.34 2.43 1xdlB1 GLU 276 HG3 -0.01 -0.08 0.11 -0.04 2.34 2.33 1xdlB1 GLU 277 H -0.06 0.00 -0.42 -0.55 8.60 7.58 1xdlB1 GLU 277 HA -0.16 0.19 0.54 -0.75 4.29 4.11 1xdlB1 GLU 277 HB2 -0.04 -0.00 0.04 -0.04 2.09 2.04 1xdlB1 GLU 277 HB3 -0.08 -0.02 0.02 -0.04 1.99 1.87 1xdlB1 GLU 277 HG2 -0.12 0.04 -0.03 -0.04 2.34 2.19 1xdlB1 GLU 277 HG3 -0.40 -0.00 -0.06 -0.04 2.34 1.84 1xdlB1 ASP 278 H -0.09 0.14 -0.08 -0.55 8.40 7.82 1xdlB1 ASP 278 HA -0.11 0.09 0.50 -0.75 4.63 4.36 1xdlB1 ASP 278 HB2 -0.08 -0.03 0.11 -0.04 2.71 2.67 1xdlB1 ASP 278 HB3 -0.06 0.07 0.07 -0.04 2.70 2.73 1xdlB1 ALA 279 H -0.14 0.50 -0.22 -0.55 8.40 7.99 1xdlB1 ALA 279 HA -0.13 0.08 0.35 -0.75 4.34 3.88 1xdlB1 ALA 279 HB3 -0.38 0.03 -0.05 -0.04 1.41 0.97 1xdlB1 THR 280 H -0.17 0.15 -0.62 -0.55 8.28 7.09 1xdlB1 THR 280 HA -0.19 0.14 0.53 -0.75 4.39 4.12 1xdlB1 THR 280 HB -0.45 0.07 0.11 -0.04 4.32 4.01 1xdlB1 THR 280 HG23 -0.97 -0.01 -0.17 -0.04 1.22 0.04 1xdlB1 LEU 281 H -0.21 0.48 0.05 -0.55 8.37 8.14 1xdlB1 LEU 281 HA -0.07 0.09 0.45 -0.75 4.35 4.06 1xdlB1 LEU 281 HB2 -0.09 -0.01 0.21 -0.04 1.64 1.71 1xdlB1 LEU 281 HB3 -0.05 -0.04 0.06 -0.04 1.64 1.57 1xdlB1 LEU 281 HG -0.25 0.45 0.15 -0.04 1.64 1.95 1xdlB1 LEU 281 HD13 -0.12 -0.04 -0.02 -0.04 0.93 0.71 1xdlB1 LEU 281 HD23 -0.19 -0.01 0.02 -0.04 0.89 0.67 1xdlB1 ASN 282 H -0.09 0.57 -0.07 -0.55 8.53 8.39 1xdlB1 ASN 282 HA -0.07 -0.03 0.43 -0.75 4.76 4.34 1xdlB1 ASN 282 HB2 -0.09 0.07 0.06 -0.04 2.88 2.88 1xdlB1 ASN 282 HB3 -0.12 0.04 -0.10 -0.04 2.79 2.56 1xdlB1 ASN 282 HD21 -0.04 -0.05 -0.07 -0.04 7.03 6.83 1xdlB1 ASN 282 HD22 -0.07 0.06 -0.11 -0.04 7.74 7.58 1xdlB1 LEU 283 H -0.08 0.31 -0.30 -0.55 8.37 7.75 1xdlB1 LEU 283 HA -0.22 0.07 0.37 -0.75 4.35 3.82 1xdlB1 LEU 283 HB2 0.05 -0.03 0.05 -0.04 1.64 1.66 1xdlB1 LEU 283 HB3 -0.04 -0.05 0.11 -0.04 1.64 1.62 1xdlB1 LEU 283 HG 0.02 -0.01 -0.70 -0.04 1.64 0.90 1xdlB1 LEU 283 HD13 0.06 0.11 -0.03 -0.04 0.93 1.02 1xdlB1 LEU 283 HD23 0.12 -0.02 -0.24 -0.04 0.89 0.72 1xdlB1 ASN 284 H -0.08 0.45 -0.27 -0.55 8.53 8.10 1xdlB1 ASN 284 HA 0.01 0.18 0.55 -0.75 4.76 4.74 1xdlB1 ASN 284 HB2 -0.01 -0.02 0.20 -0.04 2.88 3.01 1xdlB1 ASN 284 HB3 0.00 0.05 0.29 -0.04 2.79 3.10 1xdlB1 ASN 284 HD21 0.07 0.01 -0.10 -0.04 7.03 6.98 1xdlB1 ASN 284 HD22 0.06 -0.06 -0.05 -0.04 7.74 7.65 1xdlB1 ALA 285 H -0.02 0.95 0.12 -0.55 8.40 8.90 1xdlB1 ALA 285 HA 0.01 -0.06 0.31 -0.75 4.34 3.85 1xdlB1 ALA 285 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.35 1xdlB1 ILE 286 H -0.08 0.75 -0.09 -0.55 8.25 8.29 1xdlB1 ILE 286 HA -0.01 -0.13 0.39 -0.75 4.18 3.68 1xdlB1 ILE 286 HB -0.18 0.22 0.20 -0.04 1.89 2.08 1xdlB1 ILE 286 HG12 -0.12 -0.05 0.13 -0.04 1.49 1.41 1xdlB1 ILE 286 HG13 -0.18 0.03 0.08 -0.04 1.21 1.10 1xdlB1 ILE 286 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.83 1xdlB1 ILE 286 HD13 -0.92 -0.04 -0.08 -0.04 0.88 -0.20 1xdlB1 ASN 287 H 0.00 0.62 -0.22 -0.55 8.53 8.38 1xdlB1 ASN 287 HA 0.05 0.06 0.72 -0.75 4.76 4.84 1xdlB1 ASN 287 HB2 0.03 0.19 0.29 -0.04 2.88 3.35 1xdlB1 ASN 287 HB3 0.04 -0.13 -0.04 -0.04 2.79 2.62 1xdlB1 ASN 287 HD21 0.10 0.21 0.28 -0.04 7.03 7.58 1xdlB1 ASN 287 HD22 0.06 0.47 0.27 -0.04 7.74 8.49 1xdlB1 LEU 288 H 0.01 0.58 -0.05 -0.55 8.37 8.36 1xdlB1 LEU 288 HA 0.01 0.16 0.88 -0.75 4.35 4.64 1xdlB1 LEU 288 HB2 0.01 0.01 0.10 -0.04 1.64 1.72 1xdlB1 LEU 288 HB3 0.01 -0.15 0.09 -0.04 1.64 1.55 1xdlB1 LEU 288 HG 0.02 0.07 -0.07 -0.04 1.64 1.61 1xdlB1 LEU 288 HD13 0.03 -0.05 -0.03 -0.04 0.93 0.83 1xdlB1 LEU 288 HD23 0.01 0.04 0.03 -0.04 0.89 0.93 1xdlB1 CYS 289 H 0.01 0.31 -0.14 -0.55 8.50 8.13 1xdlB1 CYS 289 HA 0.00 -0.05 0.38 -0.75 4.58 4.16 1xdlB1 CYS 289 HB2 0.01 -0.07 -0.02 -0.04 2.97 2.86 1xdlB1 CYS 289 HB3 0.02 0.21 0.11 -0.04 2.97 3.27 1xdlB1 PRO 290 HA -0.04 0.19 0.50 -0.51 4.44 4.59 1xdlB1 PRO 290 HB2 -0.02 -0.05 0.23 -0.04 2.28 2.39 1xdlB1 PRO 290 HB3 -0.02 0.03 0.14 -0.04 2.02 2.13 1xdlB1 PRO 290 HG2 -0.02 -0.02 0.05 -0.04 2.03 2.00 1xdlB1 PRO 290 HG3 -0.01 -0.05 0.10 -0.04 2.03 2.03 1xdlB1 PRO 290 HD2 -0.00 0.01 0.17 -0.04 3.68 3.82 1xdlB1 PRO 290 HD3 -0.00 0.19 0.22 -0.04 3.65 4.01 1xdlB1 LEU 291 H -0.07 0.61 -0.22 -0.55 8.37 8.14 1xdlB1 LEU 291 HA -0.16 0.10 0.82 -0.75 4.35 4.36 1xdlB1 LEU 291 HB2 -0.12 -0.01 -0.10 -0.04 1.64 1.37 1xdlB1 LEU 291 HB3 -0.40 0.20 -0.04 -0.04 1.64 1.36 1xdlB1 LEU 291 HG -0.25 -0.07 -0.11 -0.04 1.64 1.17 1xdlB1 LEU 291 HD13 -0.30 0.02 0.06 -0.04 0.93 0.66 1xdlB1 LEU 291 HD23 -0.04 -0.01 -0.26 -0.04 0.89 0.53 1xdlB1 PRO 292 HA -0.16 0.05 0.47 -0.51 4.44 4.30 1xdlB1 PRO 292 HB2 -0.08 0.05 0.03 -0.04 2.28 2.24 1xdlB1 PRO 292 HB3 -0.11 -0.01 0.08 -0.04 2.02 1.94 1xdlB1 PRO 292 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 1xdlB1 PRO 292 HG3 -0.07 0.01 0.02 -0.04 2.03 1.95 1xdlB1 PRO 292 HD2 -0.40 0.11 0.17 -0.04 3.68 3.51 1xdlB1 PRO 292 HD3 -0.18 0.09 0.17 -0.04 3.65 3.69 1xdlB1 LYS 293 H -0.31 0.08 0.01 -0.55 8.42 7.64 1xdlB1 LYS 293 HA -1.22 0.14 0.62 -0.75 4.32 3.10 1xdlB1 LYS 293 HB2 -0.20 -0.01 0.16 -0.04 1.87 1.77 1xdlB1 LYS 293 HB3 -0.22 0.05 0.16 -0.04 1.79 1.73 1xdlB1 LYS 293 HG2 0.02 -0.07 -0.05 -0.04 1.46 1.32 1xdlB1 LYS 293 HG3 -0.15 0.09 -1.02 -0.04 1.46 0.35 1xdlB1 LYS 293 HD2 0.05 -0.01 0.07 -0.04 1.69 1.77 1xdlB1 LYS 293 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 1xdlB1 LYS 293 HE2 -0.07 0.14 0.05 -0.04 2.99 3.07 1xdlB1 LYS 293 HE3 -0.06 -0.15 0.04 -0.04 2.99 2.77 1xdlB1 PRO 294 HA -0.35 0.03 0.36 -0.51 4.44 3.97 1xdlB1 PRO 294 HB2 -0.28 0.06 0.15 -0.04 2.28 2.17 1xdlB1 PRO 294 HB3 -0.30 -0.07 0.11 -0.04 2.02 1.71 1xdlB1 PRO 294 HG2 -1.63 0.18 -0.18 -0.04 2.03 0.36 1xdlB1 PRO 294 HG3 -0.33 -0.03 -0.05 -0.04 2.03 1.58 1xdlB1 PRO 294 HD2 -1.69 0.20 -0.04 -0.04 3.68 2.10 1xdlB1 PRO 294 HD3 -0.54 0.01 -0.05 -0.04 3.65 3.03 1xdlB1 TRP 295 H -0.97 0.08 -1.00 -0.55 7.97 5.54 1xdlB1 TRP 295 HA -0.02 0.16 0.82 -0.75 4.62 4.82 1xdlB1 TRP 295 HB2 -0.04 -0.09 -0.41 -0.04 3.23 2.65 1xdlB1 TRP 295 HB3 -0.05 0.42 -0.16 -0.04 3.23 3.40 1xdlB1 TRP 295 HD1 -0.08 0.03 -0.13 -0.04 7.22 7.01 1xdlB1 TRP 295 HE1 -0.08 0.23 -0.27 -0.04 10.20 10.04 1xdlB1 TRP 295 HE3 0.02 0.05 -0.09 -0.04 7.59 7.52 1xdlB1 TRP 295 HZ2 0.03 0.04 -0.24 -0.04 7.44 7.23 1xdlB1 TRP 295 HZ3 0.07 0.02 0.01 -0.04 7.13 7.19 1xdlB1 TRP 295 HH2 0.09 -0.04 -0.04 -0.04 7.19 7.17 1xdlB1 LYS 296 H 0.15 0.38 0.20 -0.55 8.42 8.59 1xdlB1 LYS 296 HA 0.10 0.03 0.42 -0.75 4.32 4.11 1xdlB1 LYS 296 HB2 0.06 -0.02 0.34 -0.04 1.87 2.20 1xdlB1 LYS 296 HB3 0.04 -0.00 0.03 -0.04 1.79 1.81 1xdlB1 LYS 296 HG2 0.05 0.01 0.20 -0.04 1.46 1.68 1xdlB1 LYS 296 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 1xdlB1 LYS 296 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 1xdlB1 LYS 296 HD3 0.03 -0.02 0.05 -0.04 1.68 1.71 1xdlB1 LYS 296 HE2 0.01 -0.06 0.03 -0.04 2.99 2.93 1xdlB1 LYS 296 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 1xdlB1 LEU 297 H 0.16 0.21 0.25 -0.55 8.37 8.45 1xdlB1 LEU 297 HA 0.25 0.05 0.90 -0.75 4.35 4.79 1xdlB1 LEU 297 HB2 0.22 0.04 0.28 -0.04 1.64 2.14 1xdlB1 LEU 297 HB3 0.42 -0.04 0.12 -0.04 1.64 2.10 1xdlB1 LEU 297 HG 0.50 0.28 0.01 -0.04 1.64 2.39 1xdlB1 LEU 297 HD13 0.25 -0.00 0.04 -0.04 0.93 1.18 1xdlB1 LEU 297 HD23 0.56 -0.04 0.04 -0.04 0.89 1.41 1xdlB1 SER 298 H 0.09 0.06 -0.24 -0.55 8.46 7.83 1xdlB1 SER 298 HA 0.13 0.30 0.85 -0.75 4.49 5.01 1xdlB1 SER 298 HB2 -0.07 0.06 -0.10 -0.04 3.95 3.81 1xdlB1 SER 298 HB3 -0.16 -0.12 0.01 -0.04 3.93 3.63 1xdlB1 PHE 299 H -0.55 0.26 0.20 -0.55 8.34 7.69 1xdlB1 PHE 299 HA -0.13 0.26 0.57 -0.75 4.62 4.56 1xdlB1 PHE 299 HB2 -2.25 -0.17 -0.06 -0.04 3.15 0.64 1xdlB1 PHE 299 HB3 -0.59 0.12 -0.16 -0.04 3.06 2.39 1xdlB1 PHE 299 HD2 -0.32 -0.06 -0.15 -0.04 7.28 6.70 1xdlB1 PHE 299 HE2 -0.09 0.12 -0.18 -0.04 7.38 7.19 1xdlB1 PHE 299 HZ -0.09 0.32 0.05 -0.04 7.32 7.56 1xdlB1 SER 300 H 0.15 0.79 0.01 -0.55 8.46 8.87 1xdlB1 SER 300 HA -0.03 0.21 0.81 -0.75 4.49 4.72 1xdlB1 SER 300 HB2 -0.01 0.25 -0.05 -0.04 3.95 4.10 1xdlB1 SER 300 HB3 0.11 -0.12 0.16 -0.04 3.93 4.04 1xdlB1 TYR 301 H 0.29 0.43 0.01 -0.55 8.29 8.46 1xdlB1 TYR 301 HA 0.11 0.01 0.93 -0.75 4.56 4.85 1xdlB1 TYR 301 HB2 0.18 0.18 -0.09 -0.04 3.06 3.30 1xdlB1 TYR 301 HB3 0.08 -0.34 -0.08 -0.04 2.98 2.60 1xdlB1 TYR 301 HD2 0.03 0.03 -0.42 -0.04 7.15 6.75 1xdlB1 TYR 301 HE2 0.02 0.14 -0.45 -0.04 6.85 6.52 1xdlB1 GLY 302 H 0.14 -0.08 0.15 -0.55 8.43 8.09 1xdlB1 GLY 302 HA2 0.13 0.29 0.94 -0.51 4.01 4.87 1xdlB1 GLY 302 HA3 0.09 0.06 0.40 -0.51 4.01 4.05 1xdlB1 ARG 303 H 0.04 0.00 0.21 -0.55 8.46 8.15 1xdlB1 ARG 303 HA 0.05 0.07 0.42 -0.75 4.34 4.12 1xdlB1 ARG 303 HB2 -0.03 0.07 0.03 -0.04 1.90 1.92 1xdlB1 ARG 303 HB3 -0.00 0.09 0.10 -0.04 1.80 1.95 1xdlB1 ARG 303 HG2 -0.01 0.10 0.05 -0.04 1.67 1.76 1xdlB1 ARG 303 HG3 0.01 0.04 0.09 -0.04 1.67 1.77 1xdlB1 ARG 303 HD2 0.02 0.00 0.34 -0.04 3.22 3.54 1xdlB1 ARG 303 HD3 -0.03 -0.03 0.11 -0.04 3.22 3.24 1xdlB1 ALA 304 H -0.03 -0.04 -0.19 -0.55 8.40 7.60 1xdlB1 ALA 304 HA -0.04 0.07 0.40 -0.75 4.34 4.02 1xdlB1 ALA 304 HB3 -0.20 0.05 -0.01 -0.04 1.41 1.20 1xdlB1 LEU 305 H 0.12 0.29 -0.57 -0.55 8.37 7.66 1xdlB1 LEU 305 HA 0.09 0.24 0.88 -0.75 4.35 4.80 1xdlB1 LEU 305 HB2 0.22 0.03 -0.09 -0.04 1.64 1.75 1xdlB1 LEU 305 HB3 0.28 0.05 -0.02 -0.04 1.64 1.91 1xdlB1 LEU 305 HG 0.23 -0.18 -0.41 -0.04 1.64 1.25 1xdlB1 LEU 305 HD13 0.31 0.07 -0.11 -0.04 0.93 1.15 1xdlB1 LEU 305 HD23 -0.07 0.04 -0.22 -0.04 0.89 0.59 1xdlB1 GLN 306 H 0.12 0.16 0.05 -0.55 8.47 8.25 1xdlB1 GLN 306 HA 0.22 0.23 0.93 -0.75 4.36 4.99 1xdlB1 GLN 306 HB2 0.14 -0.04 0.07 -0.04 2.15 2.28 1xdlB1 GLN 306 HB3 0.28 -0.06 -0.05 -0.04 2.02 2.15 1xdlB1 GLN 306 HG2 0.07 0.05 -0.10 -0.04 2.40 2.38 1xdlB1 GLN 306 HG3 0.12 0.05 -0.15 -0.04 2.39 2.38 1xdlB1 GLN 306 HE21 0.06 0.04 0.09 -0.04 6.97 7.12 1xdlB1 GLN 306 HE22 0.07 0.03 0.06 -0.04 7.69 7.80 1xdlB1 ALA 307 H 0.08 0.38 0.21 -0.55 8.40 8.52 1xdlB1 ALA 307 HA 0.05 0.01 0.34 -0.75 4.34 3.99 1xdlB1 ALA 307 HB3 0.03 0.01 0.11 -0.04 1.41 1.51 1xdlB1 SER 308 H 0.07 0.09 -0.40 -0.55 8.46 7.68 1xdlB1 SER 308 HA 0.06 0.10 0.51 -0.75 4.49 4.40 1xdlB1 SER 308 HB2 0.06 0.03 0.01 -0.04 3.95 4.01 1xdlB1 SER 308 HB3 0.05 -0.04 0.04 -0.04 3.93 3.93 1xdlB1 ALA 309 H 0.15 0.17 -0.11 -0.55 8.40 8.07 1xdlB1 ALA 309 HA 0.17 0.08 0.46 -0.75 4.34 4.29 1xdlB1 ALA 309 HB3 0.22 -0.00 0.03 -0.04 1.41 1.62 1xdlB1 LEU 310 H 0.21 0.68 -0.15 -0.55 8.37 8.57 1xdlB1 LEU 310 HA 0.07 0.01 0.36 -0.75 4.35 4.03 1xdlB1 LEU 310 HB2 0.04 -0.05 -0.07 -0.04 1.64 1.52 1xdlB1 LEU 310 HB3 0.01 0.09 -0.15 -0.04 1.64 1.55 1xdlB1 LEU 310 HG -0.14 0.04 -0.24 -0.04 1.64 1.27 1xdlB1 LEU 310 HD13 -1.12 -0.02 -0.05 -0.04 0.93 -0.29 1xdlB1 LEU 310 HD23 -0.10 -0.02 -0.16 -0.04 0.89 0.56 1xdlB1 ALA 311 H 0.08 0.40 -0.34 -0.55 8.40 7.98 1xdlB1 ALA 311 HA 0.01 0.00 0.41 -0.75 4.34 4.01 1xdlB1 ALA 311 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 1xdlB1 ALA 312 H 0.13 0.32 -0.49 -0.55 8.40 7.81 1xdlB1 ALA 312 HA 0.07 0.09 0.56 -0.75 4.34 4.31 1xdlB1 ALA 312 HB3 0.12 -0.01 -0.03 -0.04 1.41 1.44 1xdlB1 TRP 313 H 0.29 0.25 -0.28 -0.55 7.97 7.69 1xdlB1 TRP 313 HA 0.04 0.11 0.58 -0.75 4.62 4.60 1xdlB1 TRP 313 HB2 0.14 0.03 0.02 -0.04 3.23 3.38 1xdlB1 TRP 313 HB3 -0.02 0.09 0.19 -0.04 3.23 3.44 1xdlB1 TRP 313 HD1 0.06 0.07 -0.30 -0.04 7.22 7.01 1xdlB1 TRP 313 HE1 0.06 -0.00 -0.41 -0.04 10.20 9.81 1xdlB1 TRP 313 HE3 -0.42 0.09 -0.00 -0.04 7.59 7.21 1xdlB1 TRP 313 HZ2 0.07 0.02 -0.00 -0.04 7.44 7.48 1xdlB1 TRP 313 HZ3 -0.22 0.01 -0.07 -0.04 7.13 6.81 1xdlB1 TRP 313 HH2 0.04 0.00 -0.02 -0.04 7.19 7.17 1xdlB1 GLY 314 H -0.00 0.49 0.07 -0.55 8.43 8.44 1xdlB1 GLY 314 HA2 -0.28 0.05 0.32 -0.51 4.01 3.59 1xdlB1 GLY 314 HA3 -0.22 0.12 0.28 -0.51 4.01 3.68 1xdlB1 GLY 315 H -2.43 -0.01 -0.65 -0.55 8.43 4.79 1xdlB1 GLY 315 HA2 -2.16 -0.08 0.25 -0.51 4.01 1.50 1xdlB1 GLY 315 HA3 -0.79 0.20 0.53 -0.51 4.01 3.44 1xdlB1 LYS 316 H -0.48 0.48 -0.45 -0.55 8.42 7.42 1xdlB1 LYS 316 HA -0.09 0.07 0.55 -0.75 4.32 4.09 1xdlB1 LYS 316 HB2 -0.04 0.04 0.23 -0.04 1.87 2.06 1xdlB1 LYS 316 HB3 -0.03 -0.08 0.10 -0.04 1.79 1.74 1xdlB1 LYS 316 HG2 -0.13 0.00 0.01 -0.04 1.46 1.31 1xdlB1 LYS 316 HG3 -0.17 0.19 0.03 -0.04 1.46 1.47 1xdlB1 LYS 316 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.60 1xdlB1 LYS 316 HD3 -0.04 -0.05 0.02 -0.04 1.68 1.57 1xdlB1 LYS 316 HE2 -0.04 -0.04 0.02 -0.04 2.99 2.88 1xdlB1 LYS 316 HE3 -0.08 0.04 0.03 -0.04 2.99 2.94 1xdlB1 ALA 317 H 0.13 0.33 0.26 -0.55 8.40 8.56 1xdlB1 ALA 317 HA 0.46 0.04 0.23 -0.75 4.34 4.31 1xdlB1 ALA 317 HB3 0.19 0.02 0.11 -0.04 1.41 1.69 1xdlB1 ALA 318 H 0.09 -0.08 -1.38 -0.55 8.40 6.48 1xdlB1 ALA 318 HA 0.08 0.11 0.56 -0.75 4.34 4.33 1xdlB1 ALA 318 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 1xdlB1 ASN 319 H 0.17 0.91 -0.01 -0.55 8.53 9.06 1xdlB1 ASN 319 HA 0.09 0.14 0.88 -0.75 4.76 5.11 1xdlB1 ASN 319 HB2 0.19 0.09 0.25 -0.04 2.88 3.37 1xdlB1 ASN 319 HB3 0.11 -0.02 0.26 -0.04 2.79 3.11 1xdlB1 ASN 319 HD21 0.02 -0.02 -0.05 -0.04 7.03 6.94 1xdlB1 ASN 319 HD22 0.05 -0.01 -0.06 -0.04 7.74 7.69 1xdlB1 LYS 320 H 0.14 0.32 -0.40 -0.55 8.42 7.92 1xdlB1 LYS 320 HA 0.11 0.04 0.32 -0.75 4.32 4.04 1xdlB1 LYS 320 HB2 0.10 0.14 0.10 -0.04 1.87 2.17 1xdlB1 LYS 320 HB3 0.07 -0.01 0.07 -0.04 1.79 1.88 1xdlB1 LYS 320 HG2 0.02 -0.01 -0.25 -0.04 1.46 1.19 1xdlB1 LYS 320 HG3 0.00 -0.01 -0.00 -0.04 1.46 1.41 1xdlB1 LYS 320 HD2 0.04 0.01 -0.00 -0.04 1.69 1.70 1xdlB1 LYS 320 HD3 0.04 -0.02 -0.04 -0.04 1.68 1.62 1xdlB1 LYS 320 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 1xdlB1 LYS 320 HE3 0.01 0.04 -0.06 -0.04 2.99 2.94 1xdlB1 GLU 321 H 0.07 0.15 -0.17 -0.55 8.60 8.11 1xdlB1 GLU 321 HA 0.05 0.11 0.41 -0.75 4.29 4.11 1xdlB1 GLU 321 HB2 0.05 0.03 0.07 -0.04 2.09 2.19 1xdlB1 GLU 321 HB3 0.05 0.01 0.03 -0.04 1.99 2.03 1xdlB1 GLU 321 HG2 0.04 -0.00 -0.18 -0.04 2.34 2.16 1xdlB1 GLU 321 HG3 0.04 0.01 0.02 -0.04 2.34 2.37 1xdlB1 ALA 322 H 0.08 0.11 -0.29 -0.55 8.40 7.76 1xdlB1 ALA 322 HA 0.07 0.04 0.40 -0.75 4.34 4.09 1xdlB1 ALA 322 HB3 0.08 0.07 0.10 -0.04 1.41 1.62 1xdlB1 THR 323 H 0.13 0.54 -0.20 -0.55 8.28 8.20 1xdlB1 THR 323 HA 0.16 0.07 0.44 -0.75 4.39 4.31 1xdlB1 THR 323 HB 0.06 0.09 0.08 -0.04 4.32 4.51 1xdlB1 THR 323 HG23 0.17 0.07 -0.19 -0.04 1.22 1.23 1xdlB1 GLN 324 H 0.05 0.60 -0.07 -0.55 8.47 8.51 1xdlB1 GLN 324 HA 0.10 0.01 0.28 -0.75 4.36 3.99 1xdlB1 GLN 324 HB2 0.05 0.05 0.11 -0.04 2.15 2.32 1xdlB1 GLN 324 HB3 0.07 -0.07 0.12 -0.04 2.02 2.09 1xdlB1 GLN 324 HG2 -0.06 0.06 -0.05 -0.04 2.40 2.31 1xdlB1 GLN 324 HG3 -0.01 0.24 0.10 -0.04 2.39 2.67 1xdlB1 GLN 324 HE21 -0.01 0.12 -0.17 -0.04 6.97 6.87 1xdlB1 GLN 324 HE22 -0.06 0.59 -0.07 -0.04 7.69 8.11 1xdlB1 GLU 325 H 0.08 0.31 -0.78 -0.55 8.60 7.67 1xdlB1 GLU 325 HA 0.06 0.09 0.73 -0.75 4.29 4.41 1xdlB1 GLU 325 HB2 0.06 0.16 0.20 -0.04 2.09 2.46 1xdlB1 GLU 325 HB3 0.05 -0.06 -0.00 -0.04 1.99 1.93 1xdlB1 GLU 325 HG2 0.05 0.20 0.00 -0.04 2.34 2.56 1xdlB1 GLU 325 HG3 0.04 -0.05 -0.01 -0.04 2.34 2.28 1xdlB1 ALA 326 H 0.09 0.58 0.15 -0.55 8.40 8.68 1xdlB1 ALA 326 HA 0.06 0.01 0.39 -0.75 4.34 4.04 1xdlB1 ALA 326 HB3 0.10 -0.02 -0.06 -0.04 1.41 1.40 1xdlB1 PHE 327 H 0.20 0.40 -0.49 -0.55 8.34 7.90 1xdlB1 PHE 327 HA 0.01 0.16 0.68 -0.75 4.62 4.71 1xdlB1 PHE 327 HB2 -0.03 -0.09 0.03 -0.04 3.15 3.02 1xdlB1 PHE 327 HB3 -0.04 0.08 0.01 -0.04 3.06 3.07 1xdlB1 PHE 327 HD2 -0.05 0.11 -0.03 -0.04 7.28 7.27 1xdlB1 PHE 327 HE2 -0.05 0.02 -0.09 -0.04 7.38 7.22 1xdlB1 PHE 327 HZ -0.05 0.05 -0.12 -0.04 7.32 7.16 1xdlB1 MET 328 H 0.06 0.35 -0.15 -0.55 8.47 8.18 1xdlB1 MET 328 HA -0.26 0.05 0.48 -0.75 4.52 4.03 1xdlB1 MET 328 HB2 0.01 0.05 0.34 -0.04 2.15 2.51 1xdlB1 MET 328 HB3 -0.03 -0.05 0.06 -0.04 2.03 1.97 1xdlB1 MET 328 HG2 0.10 0.21 0.20 -0.04 2.63 3.10 1xdlB1 MET 328 HG3 0.04 -0.10 0.08 -0.04 2.56 2.54 1xdlB1 MET 328 HE3 0.01 -0.01 -0.06 -0.04 2.10 2.00 1xdlB1 LYS 329 H -0.03 0.54 -0.26 -0.55 8.42 8.12 1xdlB1 LYS 329 HA -0.02 0.05 0.39 -0.75 4.32 3.99 1xdlB1 LYS 329 HB2 0.01 0.08 0.06 -0.04 1.87 1.99 1xdlB1 LYS 329 HB3 0.01 0.05 0.09 -0.04 1.79 1.90 1xdlB1 LYS 329 HG2 0.03 -0.03 -0.13 -0.04 1.46 1.29 1xdlB1 LYS 329 HG3 0.03 0.00 0.01 -0.04 1.46 1.46 1xdlB1 LYS 329 HD2 0.03 0.01 -0.03 -0.04 1.69 1.65 1xdlB1 LYS 329 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 1xdlB1 LYS 329 HE2 0.06 -0.02 -0.04 -0.04 2.99 2.95 1xdlB1 LYS 329 HE3 0.04 0.02 -0.03 -0.04 2.99 2.98 1xdlB1 ARG 330 H -0.08 0.34 -0.14 -0.55 8.46 8.03 1xdlB1 ARG 330 HA -0.09 -0.01 0.43 -0.75 4.34 3.92 1xdlB1 ARG 330 HB2 -0.05 0.14 0.27 -0.04 1.90 2.22 1xdlB1 ARG 330 HB3 -0.06 -0.01 0.08 -0.04 1.80 1.76 1xdlB1 ARG 330 HG2 0.02 -0.14 0.03 -0.04 1.67 1.55 1xdlB1 ARG 330 HG3 -0.03 0.06 0.14 -0.04 1.67 1.80 1xdlB1 ARG 330 HD2 0.01 0.22 0.10 -0.04 3.22 3.51 1xdlB1 ARG 330 HD3 0.01 -0.14 -0.00 -0.04 3.22 3.05 1xdlB1 ALA 331 H -0.36 0.56 -0.20 -0.55 8.40 7.86 1xdlB1 ALA 331 HA -0.23 0.00 0.34 -0.75 4.34 3.70 1xdlB1 ALA 331 HB3 -0.51 0.02 0.08 -0.04 1.41 0.97 1xdlB1 MET 332 H -0.13 0.56 -0.11 -0.55 8.47 8.23 1xdlB1 MET 332 HA -0.04 0.10 0.46 -0.75 4.52 4.29 1xdlB1 MET 332 HB2 -0.03 0.05 0.19 -0.04 2.15 2.31 1xdlB1 MET 332 HB3 -0.00 -0.05 0.00 -0.04 2.03 1.94 1xdlB1 MET 332 HG2 -0.02 0.03 0.01 -0.04 2.63 2.61 1xdlB1 MET 332 HG3 -0.06 0.07 0.10 -0.04 2.56 2.63 1xdlB1 MET 332 HE3 -0.02 -0.02 -0.08 -0.04 2.10 1.94 1xdlB1 ALA 333 H -0.05 0.78 -0.02 -0.55 8.40 8.57 1xdlB1 ALA 333 HA 0.16 -0.03 0.36 -0.75 4.34 4.08 1xdlB1 ALA 333 HB3 -0.06 -0.00 0.12 -0.04 1.41 1.42 1xdlB1 ASN 334 H -0.28 0.66 -0.17 -0.55 8.53 8.19 1xdlB1 ASN 334 HA -0.34 -0.06 0.59 -0.75 4.76 4.20 1xdlB1 ASN 334 HB2 -0.99 0.20 0.06 -0.04 2.88 2.11 1xdlB1 ASN 334 HB3 -1.68 -0.01 0.02 -0.04 2.79 1.08 1xdlB1 ASN 334 HD21 -0.14 -0.07 -0.03 -0.04 7.03 6.75 1xdlB1 ASN 334 HD22 -0.27 0.30 0.10 -0.04 7.74 7.83 1xdlB1 CYS 335 H -0.11 0.39 -0.29 -0.55 8.50 7.94 1xdlB1 CYS 335 HA 0.19 0.27 0.65 -0.75 4.58 4.94 1xdlB1 CYS 335 HB2 0.07 -0.02 0.27 -0.04 2.97 3.25 1xdlB1 CYS 335 HB3 0.02 0.03 0.22 -0.04 2.97 3.20 1xdlB1 GLN 336 H 0.01 0.36 -0.28 -0.55 8.47 8.01 1xdlB1 GLN 336 HA 0.06 0.15 0.59 -0.75 4.36 4.40 1xdlB1 GLN 336 HB2 0.24 0.07 0.05 -0.04 2.15 2.47 1xdlB1 GLN 336 HB3 0.12 -0.06 -0.35 -0.04 2.02 1.68 1xdlB1 GLN 336 HG2 0.06 0.02 -0.10 -0.04 2.40 2.34 1xdlB1 GLN 336 HG3 0.11 0.16 0.01 -0.04 2.39 2.64 1xdlB1 GLN 336 HE21 -0.02 -0.05 0.01 -0.04 6.97 6.87 1xdlB1 GLN 336 HE22 0.16 -0.04 0.00 -0.04 7.69 7.77 1xdlB1 ALA 337 H -0.05 0.34 0.04 -0.55 8.40 8.19 1xdlB1 ALA 337 HA 0.03 -0.08 0.42 -0.75 4.34 3.95 1xdlB1 ALA 337 HB3 -0.14 -0.01 0.10 -0.04 1.41 1.33 1xdlB1 ALA 338 H 0.05 0.34 -0.54 -0.55 8.40 7.70 1xdlB1 ALA 338 HA 0.11 0.23 0.47 -0.75 4.34 4.40 1xdlB1 ALA 338 HB3 0.18 0.04 0.07 -0.04 1.41 1.66 1xdlB1 LYS 339 H 0.06 0.27 -0.54 -0.55 8.42 7.65 1xdlB1 LYS 339 HA 0.04 0.22 0.93 -0.75 4.32 4.75 1xdlB1 LYS 339 HB2 0.05 0.15 0.07 -0.04 1.87 2.10 1xdlB1 LYS 339 HB3 0.04 -0.13 0.11 -0.04 1.79 1.77 1xdlB1 LYS 339 HG2 0.02 -0.09 0.08 -0.04 1.46 1.43 1xdlB1 LYS 339 HG3 0.03 0.07 0.14 -0.04 1.46 1.66 1xdlB1 LYS 339 HD2 0.03 0.02 -0.13 -0.04 1.69 1.57 1xdlB1 LYS 339 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.58 1xdlB1 LYS 339 HE2 0.01 -0.05 0.01 -0.04 2.99 2.93 1xdlB1 LYS 339 HE3 0.02 0.04 0.02 -0.04 2.99 3.03 1xdlB1 GLY 340 H 0.05 0.27 -0.38 -0.55 8.43 7.82 1xdlB1 GLY 340 HA2 0.05 -0.09 0.36 -0.51 4.01 3.82 1xdlB1 GLY 340 HA3 0.04 0.11 0.29 -0.51 4.01 3.93 1xdlB1 GLN 341 H 0.06 0.54 -0.40 -0.55 8.47 8.13 1xdlB1 GLN 341 HA 0.03 0.15 0.67 -0.75 4.36 4.45 1xdlB1 GLN 341 HB2 0.04 0.00 0.02 -0.04 2.15 2.17 1xdlB1 GLN 341 HB3 0.02 -0.11 0.12 -0.04 2.02 2.01 1xdlB1 GLN 341 HG2 0.02 -0.07 -0.03 -0.04 2.40 2.28 1xdlB1 GLN 341 HG3 0.03 0.50 -0.15 -0.04 2.39 2.73 1xdlB1 GLN 341 HE21 0.01 -0.05 0.01 -0.04 6.97 6.90 1xdlB1 GLN 341 HE22 0.01 0.04 0.01 -0.04 7.69 7.72 1xdlB1 TYR 342 H 0.15 0.13 -0.46 -0.55 8.29 7.56 1xdlB1 TYR 342 HA 0.00 0.10 0.53 -0.75 4.56 4.44 1xdlB1 TYR 342 HB2 -0.02 -0.01 -0.08 -0.04 3.06 2.90 1xdlB1 TYR 342 HB3 -0.01 0.00 -0.00 -0.04 2.98 2.93 1xdlB1 TYR 342 HD2 0.00 0.03 -0.12 -0.04 7.15 7.02 1xdlB1 TYR 342 HE2 0.02 -0.07 -0.09 -0.04 6.85 6.67 1xdlB1 VAL 343 H -0.29 0.22 0.19 -0.55 8.24 7.80 1xdlB1 VAL 343 HA -0.11 0.11 0.56 -0.75 4.13 3.93 1xdlB1 VAL 343 HB -0.20 -0.05 0.13 -0.04 2.12 1.96 1xdlB1 VAL 343 HG13 -0.09 -0.02 -0.10 -0.04 0.97 0.72 1xdlB1 VAL 343 HG23 -0.07 0.06 -0.02 -0.04 0.95 0.88 1xdlB1 HIS 344 H -0.01 0.21 0.07 -0.55 8.41 8.13 1xdlB1 HIS 344 HA -0.31 0.21 1.03 -0.75 4.63 4.80 1xdlB1 HIS 344 HB2 0.48 0.06 -0.05 -0.04 3.26 3.71 1xdlB1 HIS 344 HB3 0.09 0.03 0.17 -0.04 3.20 3.45 1xdlB1 HIS 344 HD2 0.06 0.02 0.04 -0.04 6.97 7.04 1xdlB1 HIS 344 HE1 0.07 -0.03 -0.07 -0.04 7.75 7.68 1xdlB1 THR 345 H -0.19 0.30 -0.11 -0.55 8.28 7.74 1xdlB1 THR 345 HA -0.17 0.08 0.13 -0.75 4.39 3.68 1xdlB1 THR 345 HB -0.11 0.00 0.04 -0.04 4.32 4.22 1xdlB1 THR 345 HG23 -0.08 0.00 0.02 -0.04 1.22 1.12