============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. TYR 2 0.840 -34.385-172.725 110.818 -99.200 -91.000 HIS 8 0.900 -40.983-166.626 105.257 -99.200 -91.000 PHE 10 1.000 -36.972-164.804 102.329 -99.200 -91.000 PHE 12 1.000 -33.381-165.334 95.308 -99.200 -91.000 TRP 15 1.040 -29.610-158.332 88.747 -99.200 -91.000 TRP6 15 1.020 -31.766-157.379 88.952 -99.200 -91.000 PHE 25 1.000 -9.041-158.484 86.495 -99.200 -91.000 TYR 37 0.840 -34.127-173.840 84.204 -99.200 -91.000 HIS 40 0.900 -42.219-172.634 84.841 -99.200 -91.000 TYR 48 0.840 -44.303-161.414 96.910 -99.200 -91.000 HIS 53 0.900 -31.100-154.642 85.673 -99.200 -91.000 PHE 74 1.000 -40.822-162.868 82.947 -99.200 -91.000 PHE 93 1.000 -26.591-151.623 84.574 -99.200 -91.000 PHE 98 1.000 -27.534-145.207 78.628 -99.200 -91.000 PHE 103 1.000 -31.930-140.884 84.608 -99.200 -91.000 TRP 109 1.040 -28.951-135.366 70.131 -99.200 -91.000 TRP6 109 1.020 -31.215-135.629 69.514 -99.200 -91.000 TYR 113 0.840 -30.391-145.063 74.685 -99.200 -91.000 TYR 133 0.840 -38.118-147.349 86.867 -99.200 -91.000 TRP 136 1.040 -26.327-149.030 90.772 -99.200 -91.000 TRP6 136 1.020 -25.130-150.040 88.994 -99.200 -91.000 TRP 154 1.040 -25.353-131.766 92.657 -99.200 -91.000 TRP6 154 1.020 -25.112-133.818 93.826 -99.200 -91.000 TRP 156 1.040 -27.889-131.651 83.346 -99.200 -91.000 TRP6 156 1.020 -25.615-131.954 82.784 -99.200 -91.000 PHE 163 1.000 -40.507-136.196 80.633 -99.200 -91.000 TYR 167 0.840 -44.647-142.134 80.827 -99.200 -91.000 TYR 173 0.840 -47.545-146.575 83.700 -99.200 -91.000 TYR 175 0.840 -43.881-148.308 87.820 -99.200 -91.000 PHE 177 1.000 -41.032-143.218 90.090 -99.200 -91.000 TYR 191 0.840 -21.198-136.968 89.519 -99.200 -91.000 PHE 192 1.000 -26.786-138.566 92.079 -99.200 -91.000 PHE 201 1.000 -31.504-136.316 93.508 -99.200 -91.000 HIS 203 0.900 -35.721-134.975 102.606 -99.200 -91.000 PHE 211 1.000 -39.098-139.539 92.900 -99.200 -91.000 PHE 217 1.000 -24.299-156.215 104.849 -99.200 -91.000 HIS 219 0.900 -24.803-150.936 95.894 -99.200 -91.000 PHE 227 1.000 -27.727-152.045 104.243 -99.200 -91.000 HIS 229 0.900 -24.918-147.169 113.208 -99.200 -91.000 PHE 241 1.000 -40.883-145.337 99.107 -99.200 -91.000 HIS 242 0.900 -36.334-153.738 96.229 -99.200 -91.000 PHE 253 1.000 -13.899-157.943 94.109 -99.200 -91.000 PHE 259 1.000 -29.087-161.531 104.870 -99.200 -91.000 PHE 268 1.000 -28.953-161.722 116.159 -99.200 -91.000 PHE 269 1.000 -27.364-157.037 116.862 -99.200 -91.000 TYR 279 0.840 -38.905-153.565 103.966 -99.200 -91.000 HIS 284 0.900 -33.295-157.855 94.416 -99.200 -91.000 PHE 285 1.000 -32.341-163.057 100.088 -99.200 -91.000 HIS 288 0.900 -22.273-162.701 91.459 -99.200 -91.000 TRP 299 1.040 -30.894-173.808 90.390 -99.200 -91.000 TRP6 299 1.020 -31.972-171.747 89.942 -99.200 -91.000 PHE 301 1.000 -26.871-166.511 95.405 -99.200 -91.000 TYR 309 0.840 -34.835-161.963 106.289 -99.200 -91.000 PHE 319 1.000 -29.963-160.150 121.854 -99.200 -91.000 TYR 332 0.840 -27.860-148.735 126.557 -99.200 -91.000 TYR 333 0.840 -32.479-148.105 125.516 -99.200 -91.000 TYR 346 0.840 -36.447-122.080 124.347 -99.200 -91.000 TYR 369 0.840 -23.756-145.694 129.864 -99.200 -91.000 TYR 381 0.840 -30.005-165.617 123.033 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bxbB1 MET 1 HA -0.13 -0.04 0.11 -0.75 4.52 3.71 1bxbB1 MET 1 HB2 -0.15 0.01 0.14 -0.04 2.15 2.11 1bxbB1 MET 1 HB3 -0.17 -0.02 0.06 -0.04 2.03 1.86 1bxbB1 MET 1 HG2 -0.83 0.02 -0.12 -0.04 2.63 1.67 1bxbB1 MET 1 HG3 -0.20 0.00 0.01 -0.04 2.56 2.32 1bxbB1 MET 1 HE3 -0.03 0.00 -0.01 -0.04 2.10 2.02 1bxbB1 TYR 2 H -0.11 0.20 -0.05 -0.55 8.29 7.78 1bxbB1 TYR 2 HA 0.07 0.21 0.84 -0.75 4.56 4.93 1bxbB1 TYR 2 HB2 0.03 -0.03 0.14 -0.04 3.06 3.15 1bxbB1 TYR 2 HB3 0.04 -0.01 0.16 -0.04 2.98 3.13 1bxbB1 TYR 2 HD2 0.04 0.02 -0.13 -0.04 7.15 7.04 1bxbB1 TYR 2 HE2 0.03 -0.00 -0.06 -0.04 6.85 6.78 1bxbB1 GLU 3 H 0.11 0.18 -0.28 -0.55 8.60 8.06 1bxbB1 GLU 3 HA 0.12 0.20 0.91 -0.75 4.29 4.76 1bxbB1 GLU 3 HB2 0.08 -0.05 0.05 -0.04 2.09 2.12 1bxbB1 GLU 3 HB3 0.08 0.14 0.00 -0.04 1.99 2.18 1bxbB1 GLU 3 HG2 0.04 -0.08 -0.07 -0.04 2.34 2.19 1bxbB1 GLU 3 HG3 0.04 -0.01 -0.00 -0.04 2.34 2.33 1bxbB1 PRO 4 HA 0.55 -0.04 0.49 -0.51 4.44 4.93 1bxbB1 PRO 4 HB2 0.24 0.11 0.07 -0.04 2.28 2.66 1bxbB1 PRO 4 HB3 0.48 -0.05 0.03 -0.04 2.02 2.45 1bxbB1 PRO 4 HG2 0.10 0.15 0.13 -0.04 2.03 2.37 1bxbB1 PRO 4 HG3 0.11 -0.06 -0.00 -0.04 2.03 2.03 1bxbB1 PRO 4 HD2 0.11 0.13 0.25 -0.04 3.68 4.13 1bxbB1 PRO 4 HD3 0.11 0.22 0.26 -0.04 3.65 4.20 1bxbB1 LYS 5 H 0.74 0.08 0.24 -0.55 8.42 8.93 1bxbB1 LYS 5 HA 0.03 0.30 0.84 -0.75 4.32 4.73 1bxbB1 LYS 5 HB2 -0.64 -0.04 0.10 -0.04 1.87 1.25 1bxbB1 LYS 5 HB3 -0.22 -0.09 0.15 -0.04 1.79 1.59 1bxbB1 LYS 5 HG2 0.00 0.08 0.03 -0.04 1.46 1.53 1bxbB1 LYS 5 HG3 0.08 0.14 -0.24 -0.04 1.46 1.39 1bxbB1 LYS 5 HD2 -0.09 -0.06 0.03 -0.04 1.69 1.53 1bxbB1 LYS 5 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 1bxbB1 LYS 5 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 1bxbB1 LYS 5 HE3 0.10 0.10 -0.03 -0.04 2.99 3.12 1bxbB1 PRO 6 HA 0.10 0.14 0.42 -0.51 4.44 4.59 1bxbB1 PRO 6 HB2 0.09 0.04 0.06 -0.04 2.28 2.43 1bxbB1 PRO 6 HB3 0.07 0.15 0.12 -0.04 2.02 2.32 1bxbB1 PRO 6 HG2 -0.04 -0.03 0.12 -0.04 2.03 2.03 1bxbB1 PRO 6 HG3 -0.00 0.09 0.10 -0.04 2.03 2.17 1bxbB1 PRO 6 HD2 -0.07 0.05 0.26 -0.04 3.68 3.88 1bxbB1 PRO 6 HD3 0.00 0.24 0.20 -0.04 3.65 4.05 1bxbB1 GLU 7 H -0.20 0.11 -0.16 -0.55 8.60 7.80 1bxbB1 GLU 7 HA -0.20 0.15 0.44 -0.75 4.29 3.92 1bxbB1 GLU 7 HB2 -0.15 0.06 0.07 -0.04 2.09 2.02 1bxbB1 GLU 7 HB3 -0.14 -0.01 0.07 -0.04 1.99 1.88 1bxbB1 GLU 7 HG2 -0.53 -0.04 -0.16 -0.04 2.34 1.58 1bxbB1 GLU 7 HG3 -0.19 0.03 -0.08 -0.04 2.34 2.05 1bxbB1 HIS 8 H -0.41 0.25 -0.50 -0.55 8.41 7.20 1bxbB1 HIS 8 HA -0.38 0.12 0.59 -0.75 4.63 4.20 1bxbB1 HIS 8 HB2 -0.47 0.22 0.17 -0.04 3.26 3.15 1bxbB1 HIS 8 HB3 -1.52 -0.05 0.06 -0.04 3.20 1.65 1bxbB1 HIS 8 HD2 -0.09 0.07 -0.07 -0.04 6.97 6.83 1bxbB1 HIS 8 HE1 0.11 0.26 0.06 -0.04 7.75 8.14 1bxbB1 ARG 9 H -0.31 0.38 -0.24 -0.55 8.46 7.74 1bxbB1 ARG 9 HA -0.58 0.06 0.27 -0.75 4.34 3.33 1bxbB1 ARG 9 HB2 -0.41 0.24 -0.08 -0.04 1.90 1.62 1bxbB1 ARG 9 HB3 -0.48 -0.18 0.08 -0.04 1.80 1.18 1bxbB1 ARG 9 HG2 -1.04 -0.01 -0.04 -0.04 1.67 0.55 1bxbB1 ARG 9 HG3 -0.45 0.11 -0.38 -0.04 1.67 0.90 1bxbB1 ARG 9 HD2 -0.37 0.16 -0.27 -0.04 3.22 2.70 1bxbB1 ARG 9 HD3 -0.45 -0.13 -0.13 -0.04 3.22 2.48 1bxbB1 PHE 10 H -0.11 0.12 -0.13 -0.55 8.34 7.67 1bxbB1 PHE 10 HA -0.19 0.29 0.73 -0.75 4.62 4.70 1bxbB1 PHE 10 HB2 0.15 -0.01 0.10 -0.04 3.15 3.36 1bxbB1 PHE 10 HB3 0.17 -0.01 0.01 -0.04 3.06 3.19 1bxbB1 PHE 10 HD2 -0.08 0.08 0.01 -0.04 7.28 7.24 1bxbB1 PHE 10 HE2 -0.55 -0.03 -0.01 -0.04 7.38 6.75 1bxbB1 PHE 10 HZ -0.12 -0.00 -0.02 -0.04 7.32 7.14 1bxbB1 THR 11 H -0.07 0.54 0.38 -0.55 8.28 8.59 1bxbB1 THR 11 HA 0.22 0.27 0.94 -0.75 4.39 5.06 1bxbB1 THR 11 HB 0.08 -0.04 -0.19 -0.04 4.32 4.13 1bxbB1 THR 11 HG23 0.20 0.04 -0.33 -0.04 1.22 1.09 1bxbB1 PHE 12 H 0.29 0.54 0.28 -0.55 8.34 8.90 1bxbB1 PHE 12 HA 0.18 0.08 0.64 -0.75 4.62 4.77 1bxbB1 PHE 12 HB2 0.09 0.03 0.13 -0.04 3.15 3.36 1bxbB1 PHE 12 HB3 0.05 -0.02 0.11 -0.04 3.06 3.15 1bxbB1 PHE 12 HD2 0.14 0.01 -0.05 -0.04 7.28 7.34 1bxbB1 PHE 12 HE2 -0.12 0.01 -0.04 -0.04 7.38 7.19 1bxbB1 PHE 12 HZ -0.36 0.16 0.07 -0.04 7.32 7.15 1bxbB1 GLY 13 H -0.04 0.17 0.08 -0.55 8.43 8.09 1bxbB1 GLY 13 HA2 -0.40 0.14 0.68 -0.51 4.01 3.92 1bxbB1 GLY 13 HA3 -2.02 -0.03 0.28 -0.51 4.01 1.73 1bxbB1 LEU 14 H 0.11 0.64 0.36 -0.55 8.37 8.94 1bxbB1 LEU 14 HA 0.13 0.12 0.47 -0.75 4.35 4.32 1bxbB1 LEU 14 HB2 0.33 -0.13 0.21 -0.04 1.64 2.01 1bxbB1 LEU 14 HB3 0.21 0.05 0.06 -0.04 1.64 1.93 1bxbB1 LEU 14 HG 0.20 0.15 0.09 -0.04 1.64 2.05 1bxbB1 LEU 14 HD13 0.05 -0.00 -0.05 -0.04 0.93 0.89 1bxbB1 LEU 14 HD23 0.26 0.01 0.03 -0.04 0.89 1.15 1bxbB1 TRP 15 H 0.52 0.02 -0.24 -0.55 7.97 7.72 1bxbB1 TRP 15 HA 0.12 0.13 0.10 -0.75 4.62 4.22 1bxbB1 TRP 15 HB2 0.13 0.05 0.03 -0.04 3.23 3.40 1bxbB1 TRP 15 HB3 0.22 -0.08 0.03 -0.04 3.23 3.36 1bxbB1 TRP 15 HD1 0.14 0.07 -0.30 -0.04 7.22 7.09 1bxbB1 TRP 15 HE1 0.12 0.04 -0.15 -0.04 10.20 10.16 1bxbB1 TRP 15 HE3 0.28 -0.06 0.04 -0.04 7.59 7.81 1bxbB1 TRP 15 HZ2 0.29 0.05 -0.14 -0.04 7.44 7.61 1bxbB1 TRP 15 HZ3 -0.05 -0.02 -0.46 -0.04 7.13 6.57 1bxbB1 TRP 15 HH2 -0.09 0.08 -0.22 -0.04 7.19 6.92 1bxbB1 THR 16 H -0.28 0.36 -0.73 -0.55 8.28 7.08 1bxbB1 THR 16 HA 0.04 0.13 0.43 -0.75 4.39 4.24 1bxbB1 THR 16 HB 0.14 0.42 0.28 -0.04 4.32 5.12 1bxbB1 THR 16 HG23 -0.64 -0.06 0.07 -0.04 1.22 0.56 1bxbB1 VAL 17 H 0.04 0.21 0.13 -0.55 8.24 8.08 1bxbB1 VAL 17 HA -0.13 0.07 0.57 -0.75 4.13 3.88 1bxbB1 VAL 17 HB -0.45 -0.01 0.07 -0.04 2.12 1.68 1bxbB1 VAL 17 HG13 -0.09 0.01 0.04 -0.04 0.97 0.89 1bxbB1 VAL 17 HG23 0.12 0.03 0.03 -0.04 0.95 1.08 1bxbB1 GLY 18 H 0.05 0.25 -0.36 -0.55 8.43 7.83 1bxbB1 GLY 18 HA2 0.05 0.05 0.40 -0.51 4.01 4.01 1bxbB1 GLY 18 HA3 0.11 0.07 0.25 -0.51 4.01 3.93 1bxbB1 ASN 19 H 0.02 0.31 -0.59 -0.55 8.53 7.73 1bxbB1 ASN 19 HA 0.03 -0.08 0.43 -0.75 4.76 4.39 1bxbB1 ASN 19 HB2 0.03 0.27 0.21 -0.04 2.88 3.34 1bxbB1 ASN 19 HB3 -0.13 0.00 0.10 -0.04 2.79 2.72 1bxbB1 ASN 19 HD21 -0.21 -0.00 -0.01 -0.04 7.03 6.77 1bxbB1 ASN 19 HD22 0.03 0.08 0.02 -0.04 7.74 7.83 1bxbB1 VAL 20 H -0.02 0.06 0.19 -0.55 8.24 7.92 1bxbB1 VAL 20 HA -0.04 0.27 0.39 -0.75 4.13 4.00 1bxbB1 VAL 20 HB -0.01 0.13 0.17 -0.04 2.12 2.36 1bxbB1 VAL 20 HG13 0.01 0.04 -0.15 -0.04 0.97 0.84 1bxbB1 VAL 20 HG23 -0.01 -0.04 0.04 -0.04 0.95 0.90 1bxbB1 GLY 21 H -0.12 0.08 -0.22 -0.55 8.43 7.62 1bxbB1 GLY 21 HA2 -0.14 0.08 0.17 -0.51 4.01 3.61 1bxbB1 GLY 21 HA3 -0.07 0.12 0.46 -0.51 4.01 4.01 1bxbB1 ARG 22 H -0.06 -0.07 -0.13 -0.55 8.46 7.65 1bxbB1 ARG 22 HA -0.03 0.28 0.34 -0.75 4.34 4.17 1bxbB1 ARG 22 HB2 -0.02 -0.09 -0.01 -0.04 1.90 1.74 1bxbB1 ARG 22 HB3 -0.03 -0.10 0.06 -0.04 1.80 1.70 1bxbB1 ARG 22 HG2 -0.03 -0.03 -0.23 -0.04 1.67 1.34 1bxbB1 ARG 22 HG3 -0.03 0.33 0.12 -0.04 1.67 2.05 1bxbB1 ARG 22 HD2 -0.01 -0.07 0.00 -0.04 3.22 3.10 1bxbB1 ARG 22 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.10 1bxbB1 ASP 23 H -0.02 0.40 0.16 -0.55 8.40 8.40 1bxbB1 ASP 23 HA -0.03 0.17 0.41 -0.75 4.63 4.42 1bxbB1 ASP 23 HB2 0.00 0.01 0.15 -0.04 2.71 2.84 1bxbB1 ASP 23 HB3 0.00 0.08 -0.12 -0.04 2.70 2.62 1bxbB1 PRO 24 HA -0.24 0.12 0.38 -0.51 4.44 4.19 1bxbB1 PRO 24 HB2 -1.10 0.04 -0.02 -0.04 2.28 1.15 1bxbB1 PRO 24 HB3 -0.38 0.04 0.10 -0.04 2.02 1.74 1bxbB1 PRO 24 HG2 -0.14 0.04 0.05 -0.04 2.03 1.94 1bxbB1 PRO 24 HG3 -0.12 0.05 0.04 -0.04 2.03 1.96 1bxbB1 PRO 24 HD2 -0.01 0.10 0.13 -0.04 3.68 3.86 1bxbB1 PRO 24 HD3 -0.05 0.14 0.18 -0.04 3.65 3.89 1bxbB1 PHE 25 H -0.01 0.03 -0.51 -0.55 8.34 7.30 1bxbB1 PHE 25 HA -0.03 0.22 0.87 -0.75 4.62 4.93 1bxbB1 PHE 25 HB2 -0.05 -0.00 -0.03 -0.04 3.15 3.02 1bxbB1 PHE 25 HB3 -0.04 0.01 0.14 -0.04 3.06 3.14 1bxbB1 PHE 25 HD2 -0.07 0.01 -0.04 -0.04 7.28 7.14 1bxbB1 PHE 25 HE2 -0.09 -0.00 -0.04 -0.04 7.38 7.21 1bxbB1 PHE 25 HZ -0.06 -0.00 -0.04 -0.04 7.32 7.19 1bxbB1 GLY 26 H -0.02 0.47 -0.14 -0.55 8.43 8.20 1bxbB1 GLY 26 HA2 0.03 0.10 0.83 -0.51 4.01 4.46 1bxbB1 GLY 26 HA3 0.03 0.05 0.13 -0.51 4.01 3.71 1bxbB1 ASP 27 H 0.00 0.12 0.13 -0.55 8.40 8.10 1bxbB1 ASP 27 HA -0.01 0.01 0.53 -0.75 4.63 4.41 1bxbB1 ASP 27 HB2 -0.00 0.07 0.01 -0.04 2.71 2.74 1bxbB1 ASP 27 HB3 -0.01 0.02 0.07 -0.04 2.70 2.74 1bxbB1 ALA 28 H -0.01 0.02 0.13 -0.55 8.40 7.99 1bxbB1 ALA 28 HA -0.02 -0.00 -0.00 -0.75 4.34 3.56 1bxbB1 ALA 28 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1bxbB1 VAL 29 H -0.03 0.38 0.31 -0.55 8.24 8.35 1bxbB1 VAL 29 HA -0.01 0.14 0.91 -0.75 4.13 4.41 1bxbB1 VAL 29 HB -0.02 -0.06 0.14 -0.04 2.12 2.14 1bxbB1 VAL 29 HG13 -0.01 0.04 -0.01 -0.04 0.97 0.95 1bxbB1 VAL 29 HG23 -0.04 0.05 0.05 -0.04 0.95 0.97 1bxbB1 ARG 30 H -0.03 0.41 0.25 -0.55 8.46 8.54 1bxbB1 ARG 30 HA -0.02 0.11 0.86 -0.75 4.34 4.54 1bxbB1 ARG 30 HB2 -0.04 0.02 -0.02 -0.04 1.90 1.82 1bxbB1 ARG 30 HB3 -0.03 0.08 -0.10 -0.04 1.80 1.71 1bxbB1 ARG 30 HG2 -0.04 -0.19 -0.02 -0.04 1.67 1.38 1bxbB1 ARG 30 HG3 -0.05 0.13 -0.23 -0.04 1.67 1.49 1bxbB1 ARG 30 HD2 -0.09 0.19 -0.10 -0.04 3.22 3.18 1bxbB1 ARG 30 HD3 -0.12 -0.12 -0.17 -0.04 3.22 2.77 1bxbB1 GLU 31 H 0.00 0.08 0.11 -0.55 8.60 8.25 1bxbB1 GLU 31 HA 0.00 0.06 0.44 -0.75 4.29 4.04 1bxbB1 GLU 31 HB2 0.01 -0.04 0.07 -0.04 2.09 2.08 1bxbB1 GLU 31 HB3 0.01 0.12 0.00 -0.04 1.99 2.07 1bxbB1 GLU 31 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.26 1bxbB1 GLU 31 HG3 -0.00 0.00 0.01 -0.04 2.34 2.31 1bxbB1 ARG 32 H 0.02 0.06 0.16 -0.55 8.46 8.15 1bxbB1 ARG 32 HA 0.04 0.13 0.54 -0.75 4.34 4.29 1bxbB1 ARG 32 HB2 0.03 -0.02 0.17 -0.04 1.90 2.03 1bxbB1 ARG 32 HB3 0.03 -0.04 0.11 -0.04 1.80 1.86 1bxbB1 ARG 32 HG2 0.06 0.10 -0.07 -0.04 1.67 1.71 1bxbB1 ARG 32 HG3 0.05 0.03 0.10 -0.04 1.67 1.81 1bxbB1 ARG 32 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 1bxbB1 ARG 32 HD3 0.04 0.03 0.01 -0.04 3.22 3.26 1bxbB1 LEU 33 H 0.09 0.21 0.20 -0.55 8.37 8.32 1bxbB1 LEU 33 HA 0.08 0.14 0.90 -0.75 4.35 4.72 1bxbB1 LEU 33 HB2 0.21 0.01 0.02 -0.04 1.64 1.83 1bxbB1 LEU 33 HB3 0.38 -0.05 -0.05 -0.04 1.64 1.88 1bxbB1 LEU 33 HG 0.12 0.17 -0.06 -0.04 1.64 1.83 1bxbB1 LEU 33 HD13 0.36 -0.01 -0.08 -0.04 0.93 1.17 1bxbB1 LEU 33 HD23 0.14 -0.00 -0.08 -0.04 0.89 0.91 1bxbB1 ASP 34 H 0.12 0.12 0.13 -0.55 8.40 8.22 1bxbB1 ASP 34 HA 0.12 0.22 0.48 -0.75 4.63 4.69 1bxbB1 ASP 34 HB2 0.07 0.09 0.12 -0.04 2.71 2.95 1bxbB1 ASP 34 HB3 0.16 -0.10 0.18 -0.04 2.70 2.90 1bxbB1 PRO 35 HA 0.25 0.06 0.48 -0.51 4.44 4.73 1bxbB1 PRO 35 HB2 0.26 0.01 0.11 -0.04 2.28 2.62 1bxbB1 PRO 35 HB3 0.18 0.05 0.11 -0.04 2.02 2.32 1bxbB1 PRO 35 HG2 0.07 0.12 0.18 -0.04 2.03 2.37 1bxbB1 PRO 35 HG3 0.11 0.13 0.17 -0.04 2.03 2.40 1bxbB1 PRO 35 HD2 0.12 0.06 0.28 -0.04 3.68 4.10 1bxbB1 PRO 35 HD3 0.12 0.33 0.33 -0.04 3.65 4.40 1bxbB1 VAL 36 H 0.23 0.12 -0.19 -0.55 8.24 7.85 1bxbB1 VAL 36 HA 0.14 0.14 0.44 -0.75 4.13 4.10 1bxbB1 VAL 36 HB 0.18 -0.05 0.04 -0.04 2.12 2.24 1bxbB1 VAL 36 HG13 0.21 0.02 -0.08 -0.04 0.97 1.08 1bxbB1 VAL 36 HG23 0.17 0.02 -0.04 -0.04 0.95 1.07 1bxbB1 TYR 37 H 0.30 0.10 -0.26 -0.55 8.29 7.89 1bxbB1 TYR 37 HA 0.12 0.10 0.47 -0.75 4.56 4.49 1bxbB1 TYR 37 HB2 0.07 -0.02 0.10 -0.04 3.06 3.17 1bxbB1 TYR 37 HB3 0.12 0.09 0.18 -0.04 2.98 3.32 1bxbB1 TYR 37 HD2 0.10 0.01 -0.05 -0.04 7.15 7.17 1bxbB1 TYR 37 HE2 0.18 0.02 -0.03 -0.04 6.85 6.98 1bxbB1 VAL 38 H 0.26 0.47 -0.11 -0.55 8.24 8.31 1bxbB1 VAL 38 HA -0.06 0.06 0.54 -0.75 4.13 3.91 1bxbB1 VAL 38 HB 0.36 -0.02 0.03 -0.04 2.12 2.45 1bxbB1 VAL 38 HG13 0.29 0.01 -0.11 -0.04 0.97 1.12 1bxbB1 VAL 38 HG23 0.18 0.01 -0.11 -0.04 0.95 1.00 1bxbB1 VAL 39 H 0.08 0.41 -0.24 -0.55 8.24 7.95 1bxbB1 VAL 39 HA -0.05 0.02 0.35 -0.75 4.13 3.70 1bxbB1 VAL 39 HB -0.15 0.07 0.15 -0.04 2.12 2.15 1bxbB1 VAL 39 HG13 -0.35 0.00 -0.22 -0.04 0.97 0.37 1bxbB1 VAL 39 HG23 -0.17 0.04 0.01 -0.04 0.95 0.79 1bxbB1 HIS 40 H -0.03 0.40 -0.18 -0.55 8.41 8.05 1bxbB1 HIS 40 HA -0.12 0.10 0.40 -0.75 4.63 4.25 1bxbB1 HIS 40 HB2 -0.14 0.06 0.16 -0.04 3.26 3.30 1bxbB1 HIS 40 HB3 -0.14 -0.03 -0.02 -0.04 3.20 2.97 1bxbB1 HIS 40 HD2 -0.07 0.02 0.00 -0.04 6.97 6.89 1bxbB1 HIS 40 HE1 -0.02 -0.07 0.02 -0.04 7.75 7.64 1bxbB1 LYS 41 H -0.34 0.42 -0.18 -0.55 8.42 7.76 1bxbB1 LYS 41 HA -0.53 0.05 0.55 -0.75 4.32 3.64 1bxbB1 LYS 41 HB2 -0.74 0.06 0.18 -0.04 1.87 1.33 1bxbB1 LYS 41 HB3 -1.80 -0.05 -0.01 -0.04 1.79 -0.11 1bxbB1 LYS 41 HG2 -1.20 0.23 0.07 -0.04 1.46 0.52 1bxbB1 LYS 41 HG3 -1.31 -0.08 -0.02 -0.04 1.46 0.01 1bxbB1 LYS 41 HD2 -0.61 0.03 -0.01 -0.04 1.69 1.05 1bxbB1 LYS 41 HD3 -0.67 -0.05 -0.01 -0.04 1.68 0.91 1bxbB1 LYS 41 HE2 -2.46 -0.04 -0.00 -0.04 2.99 0.45 1bxbB1 LYS 41 HE3 -1.08 0.03 0.05 -0.04 2.99 1.95 1bxbB1 LEU 42 H -0.19 0.71 -0.03 -0.55 8.37 8.31 1bxbB1 LEU 42 HA -0.11 -0.03 0.35 -0.75 4.35 3.81 1bxbB1 LEU 42 HB2 -0.02 0.13 0.08 -0.04 1.64 1.78 1bxbB1 LEU 42 HB3 0.06 -0.03 -0.03 -0.04 1.64 1.60 1bxbB1 LEU 42 HG 0.05 0.16 0.06 -0.04 1.64 1.87 1bxbB1 LEU 42 HD13 0.13 -0.02 -0.07 -0.04 0.93 0.94 1bxbB1 LEU 42 HD23 -0.12 -0.03 -0.01 -0.04 0.89 0.68 1bxbB1 ALA 43 H -0.13 0.45 -0.28 -0.55 8.40 7.90 1bxbB1 ALA 43 HA -0.04 0.14 0.25 -0.75 4.34 3.94 1bxbB1 ALA 43 HB3 -0.11 0.03 0.08 -0.04 1.41 1.37 1bxbB1 GLU 44 H -0.14 0.41 -0.21 -0.55 8.60 8.11 1bxbB1 GLU 44 HA -0.06 0.02 0.44 -0.75 4.29 3.93 1bxbB1 GLU 44 HB2 -0.13 0.03 0.19 -0.04 2.09 2.14 1bxbB1 GLU 44 HB3 -0.23 0.14 0.23 -0.04 1.99 2.10 1bxbB1 GLU 44 HG2 -0.11 0.01 -0.07 -0.04 2.34 2.13 1bxbB1 GLU 44 HG3 -0.09 -0.04 0.08 -0.04 2.34 2.25 1bxbB1 LEU 45 H -0.12 0.32 -0.40 -0.55 8.37 7.63 1bxbB1 LEU 45 HA -0.04 0.01 0.37 -0.75 4.35 3.93 1bxbB1 LEU 45 HB2 -0.11 0.10 0.15 -0.04 1.64 1.74 1bxbB1 LEU 45 HB3 -0.01 -0.07 -0.05 -0.04 1.64 1.47 1bxbB1 LEU 45 HG -0.01 -0.04 0.04 -0.04 1.64 1.59 1bxbB1 LEU 45 HD13 -0.12 0.01 -0.03 -0.04 0.93 0.75 1bxbB1 LEU 45 HD23 0.06 -0.04 -0.05 -0.04 0.89 0.83 1bxbB1 GLY 46 H 0.01 0.37 -0.30 -0.55 8.43 7.97 1bxbB1 GLY 46 HA2 0.07 0.07 0.22 -0.51 4.01 3.86 1bxbB1 GLY 46 HA3 0.11 0.10 0.65 -0.51 4.01 4.37 1bxbB1 ALA 47 H 0.12 0.29 -0.05 -0.55 8.40 8.20 1bxbB1 ALA 47 HA 0.35 -0.00 0.39 -0.75 4.34 4.33 1bxbB1 ALA 47 HB3 0.28 -0.03 -0.02 -0.04 1.41 1.59 1bxbB1 TYR 48 H 0.32 0.70 0.36 -0.55 8.29 9.12 1bxbB1 TYR 48 HA 0.02 0.17 0.72 -0.75 4.56 4.71 1bxbB1 TYR 48 HB2 -0.01 0.02 0.20 -0.04 3.06 3.23 1bxbB1 TYR 48 HB3 0.02 0.03 0.06 -0.04 2.98 3.05 1bxbB1 TYR 48 HD2 -0.03 -0.02 -0.09 -0.04 7.15 6.97 1bxbB1 TYR 48 HE2 -0.04 -0.04 -0.05 -0.04 6.85 6.68 1bxbB1 GLY 49 H 0.18 0.24 0.25 -0.55 8.43 8.55 1bxbB1 GLY 49 HA2 -0.13 0.21 0.85 -0.51 4.01 4.43 1bxbB1 GLY 49 HA3 -0.05 -0.01 0.20 -0.51 4.01 3.63 1bxbB1 VAL 50 H 0.02 0.73 0.39 -0.55 8.24 8.84 1bxbB1 VAL 50 HA 0.12 0.23 0.93 -0.75 4.13 4.66 1bxbB1 VAL 50 HB 0.09 0.00 -0.06 -0.04 2.12 2.12 1bxbB1 VAL 50 HG13 0.15 0.03 -0.01 -0.04 0.97 1.09 1bxbB1 VAL 50 HG23 0.18 0.02 0.03 -0.04 0.95 1.13 1bxbB1 ASN 51 H -0.01 0.30 0.14 -0.55 8.53 8.42 1bxbB1 ASN 51 HA 0.08 0.39 0.93 -0.75 4.76 5.41 1bxbB1 ASN 51 HB2 -0.18 -0.21 -0.12 -0.04 2.88 2.32 1bxbB1 ASN 51 HB3 0.07 0.08 -0.02 -0.04 2.79 2.89 1bxbB1 ASN 51 HD21 0.03 0.06 -0.20 -0.04 7.03 6.87 1bxbB1 ASN 51 HD22 0.02 0.03 0.05 -0.04 7.74 7.80 1bxbB1 LEU 52 H 0.18 0.50 0.27 -0.55 8.37 8.78 1bxbB1 LEU 52 HA 0.58 -0.12 0.80 -0.75 4.35 4.85 1bxbB1 LEU 52 HB2 0.13 0.09 0.07 -0.04 1.64 1.89 1bxbB1 LEU 52 HB3 0.15 0.09 -0.23 -0.04 1.64 1.61 1bxbB1 LEU 52 HG 0.10 0.02 0.02 -0.04 1.64 1.74 1bxbB1 LEU 52 HD13 0.01 -0.03 -0.27 -0.04 0.93 0.61 1bxbB1 LEU 52 HD23 -0.01 0.03 -0.17 -0.04 0.89 0.70 1bxbB1 HIS 53 H 0.40 0.05 0.16 -0.55 8.41 8.48 1bxbB1 HIS 53 HA -0.03 0.58 0.91 -0.75 4.63 5.34 1bxbB1 HIS 53 HB2 -0.02 -0.08 0.02 -0.04 3.26 3.15 1bxbB1 HIS 53 HB3 -0.09 -0.16 0.10 -0.04 3.20 3.00 1bxbB1 HIS 53 HD2 -0.04 0.02 -0.32 -0.04 6.97 6.58 1bxbB1 HIS 53 HE1 -2.37 0.04 -0.10 -0.04 7.75 5.28 1bxbB1 ASP 54 H 0.07 0.24 0.25 -0.55 8.40 8.41 1bxbB1 ASP 54 HA 0.04 0.16 0.40 -0.75 4.63 4.49 1bxbB1 ASP 54 HB2 0.04 0.11 0.12 -0.04 2.71 2.95 1bxbB1 ASP 54 HB3 0.06 0.07 0.17 -0.04 2.70 2.96 1bxbB1 GLU 55 H 0.03 -0.03 -0.09 -0.55 8.60 7.97 1bxbB1 GLU 55 HA 0.01 0.48 0.02 -0.75 4.29 4.05 1bxbB1 GLU 55 HB2 -0.08 -0.09 0.05 -0.04 2.09 1.94 1bxbB1 GLU 55 HB3 -0.03 0.05 0.07 -0.04 1.99 2.03 1bxbB1 GLU 55 HG2 -0.01 0.12 0.05 -0.04 2.34 2.46 1bxbB1 GLU 55 HG3 -0.03 -0.09 0.10 -0.04 2.34 2.28 1bxbB1 ASP 56 H 0.11 0.19 -0.56 -0.55 8.40 7.59 1bxbB1 ASP 56 HA 0.11 0.10 0.57 -0.75 4.63 4.65 1bxbB1 ASP 56 HB2 0.20 0.21 0.15 -0.04 2.71 3.23 1bxbB1 ASP 56 HB3 0.21 0.04 0.03 -0.04 2.70 2.94 1bxbB1 LEU 57 H 0.01 0.32 -0.11 -0.55 8.37 8.05 1bxbB1 LEU 57 HA -0.07 0.13 0.78 -0.75 4.35 4.44 1bxbB1 LEU 57 HB2 -0.20 -0.05 0.00 -0.04 1.64 1.35 1bxbB1 LEU 57 HB3 -0.09 0.07 0.10 -0.04 1.64 1.68 1bxbB1 LEU 57 HG -0.14 -0.02 -0.12 -0.04 1.64 1.32 1bxbB1 LEU 57 HD13 -0.61 0.00 0.01 -0.04 0.93 0.29 1bxbB1 LEU 57 HD23 -0.30 0.00 -0.08 -0.04 0.89 0.48 1bxbB1 ILE 58 H 0.00 0.46 0.10 -0.55 8.25 8.27 1bxbB1 ILE 58 HA 0.01 0.20 0.81 -0.75 4.18 4.45 1bxbB1 ILE 58 HB 0.02 -0.04 0.09 -0.04 1.89 1.92 1bxbB1 ILE 58 HG12 0.01 -0.00 -0.08 -0.04 1.49 1.38 1bxbB1 ILE 58 HG13 -0.02 -0.04 -0.60 -0.04 1.21 0.51 1bxbB1 ILE 58 HG23 0.02 0.01 -0.11 -0.04 0.93 0.81 1bxbB1 ILE 58 HD13 0.01 0.00 -0.04 -0.04 0.88 0.81 1bxbB1 PRO 59 HA 0.01 0.00 0.49 -0.51 4.44 4.43 1bxbB1 PRO 59 HB2 0.01 0.04 -0.04 -0.04 2.28 2.24 1bxbB1 PRO 59 HB3 0.01 0.01 0.09 -0.04 2.02 2.08 1bxbB1 PRO 59 HG2 0.02 0.03 0.03 -0.04 2.03 2.07 1bxbB1 PRO 59 HG3 0.02 0.09 -0.01 -0.04 2.03 2.09 1bxbB1 PRO 59 HD2 0.02 0.04 0.17 -0.04 3.68 3.87 1bxbB1 PRO 59 HD3 0.02 0.34 0.05 -0.04 3.65 4.02 1bxbB1 ARG 60 H -0.00 0.07 0.16 -0.55 8.46 8.14 1bxbB1 ARG 60 HA 0.02 0.03 0.44 -0.75 4.34 4.07 1bxbB1 ARG 60 HB2 -0.01 -0.02 0.19 -0.04 1.90 2.02 1bxbB1 ARG 60 HB3 -0.01 0.05 -0.01 -0.04 1.80 1.80 1bxbB1 ARG 60 HG2 0.04 0.02 0.06 -0.04 1.67 1.76 1bxbB1 ARG 60 HG3 0.03 0.01 0.09 -0.04 1.67 1.77 1bxbB1 ARG 60 HD2 0.04 -0.02 0.05 -0.04 3.22 3.25 1bxbB1 ARG 60 HD3 -0.01 -0.03 0.07 -0.04 3.22 3.20 1bxbB1 GLY 61 H 0.01 0.13 0.17 -0.55 8.43 8.20 1bxbB1 GLY 61 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.76 1bxbB1 GLY 61 HA3 -0.01 0.11 0.38 -0.51 4.01 3.98 1bxbB1 THR 62 H 0.01 0.37 -0.29 -0.55 8.28 7.82 1bxbB1 THR 62 HA 0.01 0.09 0.54 -0.75 4.39 4.27 1bxbB1 THR 62 HB 0.02 -0.00 0.04 -0.04 4.32 4.33 1bxbB1 THR 62 HG23 0.02 -0.02 -0.17 -0.04 1.22 1.02 1bxbB1 PRO 63 HA 0.01 0.20 0.56 -0.51 4.44 4.70 1bxbB1 PRO 63 HB2 0.01 -0.07 0.09 -0.04 2.28 2.28 1bxbB1 PRO 63 HB3 0.00 0.13 0.16 -0.04 2.02 2.27 1bxbB1 PRO 63 HG2 0.01 -0.17 0.20 -0.04 2.03 2.03 1bxbB1 PRO 63 HG3 0.01 0.11 0.14 -0.04 2.03 2.25 1bxbB1 PRO 63 HD2 0.01 0.05 0.29 -0.04 3.68 3.99 1bxbB1 PRO 63 HD3 0.00 0.33 0.29 -0.04 3.65 4.23 1bxbB1 PRO 64 HA 0.03 0.06 0.13 -0.51 4.44 4.15 1bxbB1 PRO 64 HB2 0.03 0.06 0.16 -0.04 2.28 2.49 1bxbB1 PRO 64 HB3 0.03 0.07 0.12 -0.04 2.02 2.19 1bxbB1 PRO 64 HG2 0.02 0.05 -0.01 -0.04 2.03 2.05 1bxbB1 PRO 64 HG3 0.02 0.07 0.08 -0.04 2.03 2.16 1bxbB1 PRO 64 HD2 0.01 0.09 0.16 -0.04 3.68 3.91 1bxbB1 PRO 64 HD3 0.01 0.19 0.24 -0.04 3.65 4.05 1bxbB1 GLN 65 H 0.02 0.01 -1.01 -0.55 8.47 6.95 1bxbB1 GLN 65 HA 0.02 0.23 0.88 -0.75 4.36 4.74 1bxbB1 GLU 66 H 0.02 0.27 0.11 -0.55 8.60 8.45 1bxbB1 GLU 66 HA 0.02 0.12 0.61 -0.75 4.29 4.29 1bxbB1 GLU 66 HB2 0.02 -0.02 0.15 -0.04 2.09 2.20 1bxbB1 GLU 66 HB3 0.02 0.08 0.14 -0.04 1.99 2.19 1bxbB1 GLU 66 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.29 1bxbB1 GLU 66 HG3 0.02 0.01 0.08 -0.04 2.34 2.40 1bxbB1 ARG 67 H 0.03 0.41 -0.07 -0.55 8.46 8.28 1bxbB1 ARG 67 HA 0.03 0.08 0.28 -0.75 4.34 3.98 1bxbB1 ARG 67 HB2 0.03 0.09 -0.12 -0.04 1.90 1.86 1bxbB1 ARG 67 HB3 0.03 -0.00 -0.06 -0.04 1.80 1.73 1bxbB1 ARG 67 HG2 0.03 -0.04 -0.11 -0.04 1.67 1.52 1bxbB1 ARG 67 HG3 0.03 0.02 -0.06 -0.04 1.67 1.62 1bxbB1 ARG 67 HD2 0.05 0.01 -0.07 -0.04 3.22 3.17 1bxbB1 ARG 67 HD3 0.04 -0.00 -0.06 -0.04 3.22 3.16 1bxbB1 ASP 68 H 0.03 0.18 -0.49 -0.55 8.40 7.58 1bxbB1 ASP 68 HA 0.04 0.06 0.25 -0.75 4.63 4.23 1bxbB1 ASP 68 HB2 0.03 0.09 0.05 -0.04 2.71 2.84 1bxbB1 ASP 68 HB3 0.04 0.02 0.01 -0.04 2.70 2.73 1bxbB1 GLN 69 H 0.04 0.21 -0.45 -0.55 8.47 7.72 1bxbB1 GLN 69 HA 0.04 0.06 0.52 -0.75 4.36 4.22 1bxbB1 GLN 69 HB2 0.03 0.12 0.18 -0.04 2.15 2.43 1bxbB1 GLN 69 HB3 0.03 0.10 0.07 -0.04 2.02 2.18 1bxbB1 GLN 69 HG2 0.03 -0.02 0.02 -0.04 2.40 2.39 1bxbB1 GLN 69 HG3 0.04 -0.04 0.07 -0.04 2.39 2.42 1bxbB1 GLN 69 HE21 0.02 -0.02 0.00 -0.04 6.97 6.94 1bxbB1 GLN 69 HE22 0.03 0.10 0.04 -0.04 7.69 7.82 1bxbB1 ILE 70 H 0.04 0.49 -0.16 -0.55 8.25 8.07 1bxbB1 ILE 70 HA 0.07 0.02 0.58 -0.75 4.18 4.09 1bxbB1 ILE 70 HB 0.03 0.14 0.15 -0.04 1.89 2.17 1bxbB1 ILE 70 HG12 0.04 -0.06 0.05 -0.04 1.49 1.48 1bxbB1 ILE 70 HG13 0.04 0.18 0.06 -0.04 1.21 1.45 1bxbB1 ILE 70 HG23 0.02 0.03 -0.06 -0.04 0.93 0.88 1bxbB1 ILE 70 HD13 0.02 -0.00 -0.02 -0.04 0.88 0.84 1bxbB1 VAL 71 H 0.06 0.52 -0.05 -0.55 8.24 8.21 1bxbB1 VAL 71 HA 0.10 0.02 0.32 -0.75 4.13 3.81 1bxbB1 VAL 71 HB 0.06 0.07 0.12 -0.04 2.12 2.33 1bxbB1 VAL 71 HG13 0.08 0.00 -0.06 -0.04 0.97 0.96 1bxbB1 VAL 71 HG23 0.04 0.09 -0.01 -0.04 0.95 1.03 1bxbB1 ARG 72 H 0.07 0.38 -0.32 -0.55 8.46 8.04 1bxbB1 ARG 72 HA 0.07 0.07 0.18 -0.75 4.34 3.90 1bxbB1 ARG 72 HB2 0.04 -0.03 0.02 -0.04 1.90 1.90 1bxbB1 ARG 72 HB3 0.05 0.02 0.09 -0.04 1.80 1.92 1bxbB1 ARG 72 HG2 0.04 0.03 0.10 -0.04 1.67 1.80 1bxbB1 ARG 72 HG3 0.06 0.05 0.17 -0.04 1.67 1.91 1bxbB1 ARG 72 HD2 0.05 0.02 0.01 -0.04 3.22 3.26 1bxbB1 ARG 72 HD3 0.04 -0.03 -0.07 -0.04 3.22 3.11 1bxbB1 ARG 73 H 0.09 0.39 -0.16 -0.55 8.46 8.22 1bxbB1 ARG 73 HA 0.07 0.03 0.54 -0.75 4.34 4.22 1bxbB1 ARG 73 HB2 0.08 0.24 0.24 -0.04 1.90 2.41 1bxbB1 ARG 73 HB3 0.12 0.02 0.12 -0.04 1.80 2.01 1bxbB1 ARG 73 HG2 0.06 -0.01 0.10 -0.04 1.67 1.78 1bxbB1 ARG 73 HG3 0.06 -0.00 0.06 -0.04 1.67 1.74 1bxbB1 ARG 73 HD2 0.11 -0.02 -0.09 -0.04 3.22 3.18 1bxbB1 ARG 73 HD3 0.08 -0.02 0.01 -0.04 3.22 3.24 1bxbB1 PHE 74 H 0.24 0.61 -0.15 -0.55 8.34 8.49 1bxbB1 PHE 74 HA 0.04 -0.06 0.48 -0.75 4.62 4.32 1bxbB1 PHE 74 HB2 0.05 0.03 0.10 -0.04 3.15 3.29 1bxbB1 PHE 74 HB3 0.04 0.16 0.14 -0.04 3.06 3.36 1bxbB1 PHE 74 HD2 0.05 -0.01 -0.12 -0.04 7.28 7.16 1bxbB1 PHE 74 HE2 0.05 0.03 -0.09 -0.04 7.38 7.33 1bxbB1 PHE 74 HZ 0.05 -0.01 -0.09 -0.04 7.32 7.23 1bxbB1 LYS 75 H 0.15 0.71 0.02 -0.55 8.42 8.75 1bxbB1 LYS 75 HA -0.04 0.04 0.42 -0.75 4.32 3.98 1bxbB1 LYS 75 HB2 0.05 0.03 0.13 -0.04 1.87 2.04 1bxbB1 LYS 75 HB3 0.02 -0.01 0.04 -0.04 1.79 1.79 1bxbB1 LYS 75 HG2 0.07 0.04 0.05 -0.04 1.46 1.57 1bxbB1 LYS 75 HG3 0.15 0.04 0.04 -0.04 1.46 1.65 1bxbB1 LYS 75 HD2 0.07 -0.02 -0.11 -0.04 1.69 1.58 1bxbB1 LYS 75 HD3 0.06 -0.09 -0.10 -0.04 1.68 1.51 1bxbB1 LYS 75 HE2 0.02 -0.07 0.00 -0.04 2.99 2.91 1bxbB1 LYS 75 HE3 0.03 0.13 0.06 -0.04 2.99 3.16 1bxbB1 LYS 76 H 0.02 0.44 -0.34 -0.55 8.42 7.99 1bxbB1 LYS 76 HA -0.01 0.02 0.45 -0.75 4.32 4.02 1bxbB1 LYS 76 HB2 0.03 0.17 0.26 -0.04 1.87 2.28 1bxbB1 LYS 76 HB3 0.02 -0.03 0.02 -0.04 1.79 1.76 1bxbB1 LYS 76 HG2 0.01 -0.00 0.06 -0.04 1.46 1.49 1bxbB1 LYS 76 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 1bxbB1 LYS 76 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 1bxbB1 LYS 76 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1bxbB1 LYS 76 HE2 -0.00 0.01 0.09 -0.04 2.99 3.04 1bxbB1 LYS 76 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1bxbB1 ALA 77 H -0.07 0.40 -0.10 -0.55 8.40 8.09 1bxbB1 ALA 77 HA -0.06 0.00 0.43 -0.75 4.34 3.95 1bxbB1 ALA 77 HB3 -0.19 0.02 0.14 -0.04 1.41 1.34 1bxbB1 LEU 78 H -0.26 0.40 -0.22 -0.55 8.37 7.74 1bxbB1 LEU 78 HA -0.25 -0.04 0.42 -0.75 4.35 3.73 1bxbB1 LEU 78 HB2 -0.16 0.09 0.15 -0.04 1.64 1.69 1bxbB1 LEU 78 HB3 -0.16 0.19 0.02 -0.04 1.64 1.66 1bxbB1 LEU 78 HG -0.65 0.10 -0.03 -0.04 1.64 1.02 1bxbB1 LEU 78 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 1bxbB1 LEU 78 HD23 -0.33 -0.01 -0.16 -0.04 0.89 0.36 1bxbB1 ASP 79 H -0.10 0.55 -0.08 -0.55 8.40 8.22 1bxbB1 ASP 79 HA -0.06 0.04 0.46 -0.75 4.63 4.32 1bxbB1 ASP 79 HB2 -0.04 0.12 0.26 -0.04 2.71 3.01 1bxbB1 ASP 79 HB3 -0.03 -0.07 0.01 -0.04 2.70 2.57 1bxbB1 GLU 80 H -0.06 0.63 -0.04 -0.55 8.60 8.59 1bxbB1 GLU 80 HA -0.02 -0.02 0.37 -0.75 4.29 3.86 1bxbB1 GLU 80 HB2 -0.02 0.10 0.19 -0.04 2.09 2.33 1bxbB1 GLU 80 HB3 0.03 -0.01 -0.02 -0.04 1.99 1.94 1bxbB1 GLU 80 HG2 0.04 -0.03 0.04 -0.04 2.34 2.34 1bxbB1 GLU 80 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 1bxbB1 THR 81 H -0.15 0.41 -0.24 -0.55 8.28 7.76 1bxbB1 THR 81 HA -0.09 0.08 0.50 -0.75 4.39 4.13 1bxbB1 THR 81 HB -0.17 -0.03 0.02 -0.04 4.32 4.10 1bxbB1 THR 81 HG23 -0.42 -0.01 -0.07 -0.04 1.22 0.67 1bxbB1 GLY 82 H -0.11 0.62 -0.03 -0.55 8.43 8.36 1bxbB1 GLY 82 HA2 -0.08 0.01 0.34 -0.51 4.01 3.77 1bxbB1 GLY 82 HA3 -0.07 0.06 0.69 -0.51 4.01 4.17 1bxbB1 LEU 83 H -0.15 -0.04 -0.13 -0.55 8.37 7.50 1bxbB1 LEU 83 HA -0.17 0.21 0.50 -0.75 4.35 4.14 1bxbB1 LEU 83 HB2 -0.17 -0.10 0.02 -0.04 1.64 1.34 1bxbB1 LEU 83 HB3 -0.13 0.02 -0.14 -0.04 1.64 1.36 1bxbB1 LEU 83 HG -0.13 -0.00 -0.10 -0.04 1.64 1.37 1bxbB1 LEU 83 HD13 -0.06 -0.07 -0.15 -0.04 0.93 0.61 1bxbB1 LEU 83 HD23 -0.05 -0.01 -0.42 -0.04 0.89 0.37 1bxbB1 LYS 84 H -0.35 0.51 0.42 -0.55 8.42 8.45 1bxbB1 LYS 84 HA -0.15 0.18 0.75 -0.75 4.32 4.34 1bxbB1 LYS 84 HB2 -0.52 -0.09 0.03 -0.04 1.87 1.25 1bxbB1 LYS 84 HB3 -0.19 0.00 0.02 -0.04 1.79 1.58 1bxbB1 LYS 84 HG2 -0.44 0.11 0.03 -0.04 1.46 1.11 1bxbB1 LYS 84 HG3 -0.91 -0.03 0.03 -0.04 1.46 0.51 1bxbB1 LYS 84 HD2 -0.10 -0.03 -0.01 -0.04 1.69 1.51 1bxbB1 LYS 84 HD3 -0.14 0.02 -0.04 -0.04 1.68 1.48 1bxbB1 LYS 84 HE2 -0.07 -0.02 0.01 -0.04 2.99 2.86 1bxbB1 LYS 84 HE3 -0.05 -0.06 -0.01 -0.04 2.99 2.83 1bxbB1 VAL 85 H -0.04 0.33 0.02 -0.55 8.24 8.00 1bxbB1 VAL 85 HA 0.04 0.36 0.86 -0.75 4.13 4.64 1bxbB1 VAL 85 HB 0.06 0.15 0.06 -0.04 2.12 2.35 1bxbB1 VAL 85 HG13 0.11 -0.04 -0.09 -0.04 0.97 0.91 1bxbB1 VAL 85 HG23 0.18 -0.01 -0.07 -0.04 0.95 1.00 1bxbB1 PRO 86 HA 0.05 0.16 0.54 -0.51 4.44 4.68 1bxbB1 PRO 86 HB2 0.14 -0.04 -0.03 -0.04 2.28 2.30 1bxbB1 PRO 86 HB3 0.15 0.10 0.06 -0.04 2.02 2.29 1bxbB1 PRO 86 HG2 0.20 -0.01 -0.12 -0.04 2.03 2.06 1bxbB1 PRO 86 HG3 0.15 0.11 -0.12 -0.04 2.03 2.13 1bxbB1 PRO 86 HD2 0.06 0.03 -0.06 -0.04 3.68 3.66 1bxbB1 PRO 86 HD3 -0.01 0.23 -0.36 -0.04 3.65 3.47 1bxbB1 MET 87 H 0.05 0.21 -0.09 -0.55 8.47 8.09 1bxbB1 MET 87 HA 0.03 0.43 1.04 -0.75 4.52 5.26 1bxbB1 MET 87 HB2 -0.06 0.07 -0.28 -0.04 2.15 1.83 1bxbB1 MET 87 HB3 -0.06 -0.12 -0.06 -0.04 2.03 1.75 1bxbB1 MET 87 HG2 -0.15 0.18 -0.10 -0.04 2.63 2.52 1bxbB1 MET 87 HG3 -0.45 -0.01 -0.20 -0.04 2.56 1.86 1bxbB1 MET 87 HE3 -0.07 -0.01 -0.20 -0.04 2.10 1.78 1bxbB1 VAL 88 H -0.01 0.59 0.36 -0.55 8.24 8.63 1bxbB1 VAL 88 HA -0.01 0.17 0.85 -0.75 4.13 4.39 1bxbB1 VAL 88 HB 0.03 -0.09 0.05 -0.04 2.12 2.07 1bxbB1 VAL 88 HG13 0.09 -0.00 -0.16 -0.04 0.97 0.85 1bxbB1 VAL 88 HG23 0.17 0.02 -0.13 -0.04 0.95 0.97 1bxbB1 THR 89 H -0.15 0.41 0.34 -0.55 8.28 8.32 1bxbB1 THR 89 HA -0.86 0.19 0.76 -0.75 4.39 3.72 1bxbB1 THR 89 HB -0.33 0.05 -0.07 -0.04 4.32 3.92 1bxbB1 THR 89 HG23 -0.53 -0.05 -0.16 -0.04 1.22 0.44 1bxbB1 ALA 90 H -0.03 0.25 0.18 -0.55 8.40 8.26 1bxbB1 ALA 90 HA 0.04 -0.08 0.84 -0.75 4.34 4.38 1bxbB1 ALA 90 HB3 0.07 0.05 -0.03 -0.04 1.41 1.46 1bxbB1 ASN 91 H -0.02 0.03 0.22 -0.55 8.53 8.22 1bxbB1 ASN 91 HA -0.27 0.14 0.71 -0.75 4.76 4.59 1bxbB1 ASN 91 HB2 -0.32 -0.01 0.16 -0.04 2.88 2.66 1bxbB1 ASN 91 HB3 -0.24 0.02 0.27 -0.04 2.79 2.80 1bxbB1 ASN 91 HD21 -0.60 0.07 0.01 -0.04 7.03 6.47 1bxbB1 ASN 91 HD22 -0.50 0.03 0.01 -0.04 7.74 7.24 1bxbB1 LEU 92 H -0.12 0.33 0.13 -0.55 8.37 8.16 1bxbB1 LEU 92 HA -0.56 0.21 0.84 -0.75 4.35 4.08 1bxbB1 LEU 92 HB2 -0.39 0.04 0.14 -0.04 1.64 1.38 1bxbB1 LEU 92 HB3 -0.97 -0.06 0.19 -0.04 1.64 0.76 1bxbB1 LEU 92 HG -0.25 0.07 -0.19 -0.04 1.64 1.22 1bxbB1 LEU 92 HD13 -0.79 -0.00 -0.01 -0.04 0.93 0.09 1bxbB1 LEU 92 HD23 -0.49 0.04 -0.10 -0.04 0.89 0.30 1bxbB1 PHE 93 H -0.71 -0.09 -0.25 -0.55 8.34 6.74 1bxbB1 PHE 93 HA -0.06 0.31 0.95 -0.75 4.62 5.06 1bxbB1 PHE 93 HB2 0.02 0.11 -0.08 -0.04 3.15 3.16 1bxbB1 PHE 93 HB3 -0.21 -0.04 -0.15 -0.04 3.06 2.62 1bxbB1 PHE 93 HD2 0.06 0.04 -0.13 -0.04 7.28 7.21 1bxbB1 PHE 93 HE2 0.08 0.06 -0.01 -0.04 7.38 7.47 1bxbB1 PHE 93 HZ -0.66 0.01 -0.03 -0.04 7.32 6.59 1bxbB1 SER 94 H -0.39 -0.10 0.02 -0.55 8.46 7.44 1bxbB1 SER 94 HA 0.09 0.17 0.28 -0.75 4.49 4.29 1bxbB1 SER 94 HB2 -0.13 -0.07 0.06 -0.04 3.95 3.77 1bxbB1 SER 94 HB3 -0.03 0.08 -0.05 -0.04 3.93 3.89 1bxbB1 ASP 95 H 0.02 -0.03 -0.08 -0.55 8.40 7.77 1bxbB1 ASP 95 HA -0.06 0.14 0.43 -0.75 4.63 4.39 1bxbB1 ASP 95 HB2 -0.08 0.02 0.10 -0.04 2.71 2.70 1bxbB1 ASP 95 HB3 -0.57 -0.04 0.00 -0.04 2.70 2.06 1bxbB1 PRO 96 HA -0.01 0.15 0.34 -0.51 4.44 4.41 1bxbB1 PRO 96 HB2 -0.06 -0.00 -0.03 -0.04 2.28 2.15 1bxbB1 PRO 96 HB3 -0.03 0.06 0.08 -0.04 2.02 2.09 1bxbB1 PRO 96 HG2 -0.04 0.03 0.08 -0.04 2.03 2.05 1bxbB1 PRO 96 HG3 -0.03 0.11 0.10 -0.04 2.03 2.17 1bxbB1 PRO 96 HD2 -0.07 0.03 0.20 -0.04 3.68 3.80 1bxbB1 PRO 96 HD3 -0.04 0.24 0.26 -0.04 3.65 4.07 1bxbB1 ALA 97 H -0.19 0.06 -0.41 -0.55 8.40 7.31 1bxbB1 ALA 97 HA -0.08 0.07 0.39 -0.75 4.34 3.97 1bxbB1 ALA 97 HB3 -0.25 -0.00 0.01 -0.04 1.41 1.13 1bxbB1 PHE 98 H -0.14 0.46 -0.46 -0.55 8.34 7.65 1bxbB1 PHE 98 HA -0.04 0.25 0.25 -0.75 4.62 4.33 1bxbB1 PHE 98 HB2 -0.06 0.21 -0.19 -0.04 3.15 3.07 1bxbB1 PHE 98 HB3 -0.09 -0.06 -0.10 -0.04 3.06 2.78 1bxbB1 PHE 98 HD2 -0.12 0.03 -0.29 -0.04 7.28 6.86 1bxbB1 PHE 98 HE2 -0.30 0.07 -0.03 -0.04 7.38 7.08 1bxbB1 PHE 98 HZ -1.01 0.04 -0.14 -0.04 7.32 6.17 1bxbB1 LYS 99 H 0.05 0.37 -0.62 -0.55 8.42 7.67 1bxbB1 LYS 99 HA 0.05 0.03 -0.00 -0.75 4.32 3.64 1bxbB1 LYS 99 HB2 0.02 -0.06 0.05 -0.04 1.87 1.84 1bxbB1 LYS 99 HB3 0.01 0.19 0.13 -0.04 1.79 2.07 1bxbB1 LYS 99 HG2 0.02 0.04 0.03 -0.04 1.46 1.51 1bxbB1 LYS 99 HG3 0.02 -0.03 -0.19 -0.04 1.46 1.22 1bxbB1 LYS 99 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.59 1bxbB1 LYS 99 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.60 1bxbB1 LYS 99 HE2 -0.01 0.02 0.04 -0.04 2.99 3.00 1bxbB1 LYS 99 HE3 -0.01 0.05 0.01 -0.04 2.99 3.00 1bxbB1 ASP 100 H 0.05 0.15 -0.17 -0.55 8.40 7.88 1bxbB1 ASP 100 HA 0.02 0.22 0.88 -0.75 4.63 4.99 1bxbB1 ASP 100 HB2 0.03 -0.03 0.06 -0.04 2.71 2.73 1bxbB1 ASP 100 HB3 0.04 -0.04 0.24 -0.04 2.70 2.90 1bxbB1 GLY 101 H 0.02 0.42 -0.16 -0.55 8.43 8.16 1bxbB1 GLY 101 HA2 -0.04 0.04 0.10 -0.51 4.01 3.60 1bxbB1 GLY 101 HA3 0.03 0.11 0.49 -0.51 4.01 4.13 1bxbB1 ALA 102 H -0.19 -0.00 -0.03 -0.55 8.40 7.63 1bxbB1 ALA 102 HA -0.18 0.25 0.78 -0.75 4.34 4.43 1bxbB1 ALA 102 HB3 -0.93 0.02 0.13 -0.04 1.41 0.59 1bxbB1 PHE 103 H -0.39 0.10 0.09 -0.55 8.34 7.60 1bxbB1 PHE 103 HA -0.11 0.16 0.47 -0.75 4.62 4.39 1bxbB1 PHE 103 HB2 -0.02 -0.05 -0.01 -0.04 3.15 3.03 1bxbB1 PHE 103 HB3 -0.00 0.09 -0.02 -0.04 3.06 3.08 1bxbB1 PHE 103 HD2 -0.08 0.04 -0.03 -0.04 7.28 7.17 1bxbB1 PHE 103 HE2 -0.04 0.03 -0.18 -0.04 7.38 7.14 1bxbB1 PHE 103 HZ -0.01 0.04 -0.08 -0.04 7.32 7.24 1bxbB1 THR 104 H 0.06 -0.14 -0.43 -0.55 8.28 7.23 1bxbB1 THR 104 HA 0.31 0.30 0.87 -0.75 4.39 5.11 1bxbB1 THR 104 HB 0.23 0.03 0.09 -0.04 4.32 4.63 1bxbB1 THR 104 HG23 0.20 -0.01 -0.14 -0.04 1.22 1.22 1bxbB1 SER 105 H -0.04 0.14 -0.60 -0.55 8.46 7.40 1bxbB1 SER 105 HA 0.02 0.42 0.58 -0.75 4.49 4.75 1bxbB1 SER 105 HB2 0.03 0.31 -0.19 -0.04 3.95 4.06 1bxbB1 SER 105 HB3 -0.07 -0.02 -0.08 -0.04 3.93 3.72 1bxbB1 PRO 106 HA -0.20 0.12 0.49 -0.51 4.44 4.34 1bxbB1 PRO 106 HB2 0.07 -0.00 0.02 -0.04 2.28 2.33 1bxbB1 PRO 106 HB3 0.18 0.02 0.12 -0.04 2.02 2.30 1bxbB1 PRO 106 HG2 0.03 -0.03 0.08 -0.04 2.03 2.06 1bxbB1 PRO 106 HG3 0.07 0.02 0.11 -0.04 2.03 2.19 1bxbB1 PRO 106 HD2 0.02 0.08 0.29 -0.04 3.68 4.03 1bxbB1 PRO 106 HD3 0.09 0.24 0.28 -0.04 3.65 4.21 1bxbB1 ASP 107 H -0.07 0.09 -0.28 -0.55 8.40 7.59 1bxbB1 ASP 107 HA -0.05 0.20 0.61 -0.75 4.63 4.64 1bxbB1 ASP 107 HB2 0.02 0.07 0.07 -0.04 2.71 2.83 1bxbB1 ASP 107 HB3 0.03 -0.05 0.12 -0.04 2.70 2.75 1bxbB1 PRO 108 HA -0.27 0.11 0.35 -0.51 4.44 4.12 1bxbB1 PRO 108 HB2 -0.37 0.03 0.04 -0.04 2.28 1.93 1bxbB1 PRO 108 HB3 -0.26 0.10 0.08 -0.04 2.02 1.90 1bxbB1 PRO 108 HG2 -0.34 -0.02 0.11 -0.04 2.03 1.73 1bxbB1 PRO 108 HG3 -0.19 0.10 0.09 -0.04 2.03 2.00 1bxbB1 PRO 108 HD2 -0.07 0.04 0.27 -0.04 3.68 3.88 1bxbB1 PRO 108 HD3 -0.14 0.42 0.28 -0.04 3.65 4.17 1bxbB1 TRP 109 H -0.03 0.15 -0.19 -0.55 7.97 7.35 1bxbB1 TRP 109 HA -0.03 0.10 0.39 -0.75 4.62 4.33 1bxbB1 TRP 109 HB2 -0.04 -0.02 0.05 -0.04 3.23 3.18 1bxbB1 TRP 109 HB3 -0.04 0.03 -0.02 -0.04 3.23 3.16 1bxbB1 TRP 109 HD1 -0.03 0.01 0.02 -0.04 7.22 7.17 1bxbB1 TRP 109 HE1 -0.02 0.03 0.00 -0.04 10.20 10.17 1bxbB1 TRP 109 HE3 -0.03 -0.05 0.05 -0.04 7.59 7.52 1bxbB1 TRP 109 HZ2 -0.02 0.02 -0.01 -0.04 7.44 7.39 1bxbB1 TRP 109 HZ3 -0.02 0.01 -0.01 -0.04 7.13 7.06 1bxbB1 TRP 109 HH2 -0.02 0.03 -0.01 -0.04 7.19 7.14 1bxbB1 VAL 110 H 0.11 0.23 -0.37 -0.55 8.24 7.67 1bxbB1 VAL 110 HA 0.25 0.03 0.43 -0.75 4.13 4.08 1bxbB1 VAL 110 HB 0.06 0.13 0.10 -0.04 2.12 2.38 1bxbB1 VAL 110 HG13 0.24 0.04 -0.10 -0.04 0.97 1.11 1bxbB1 VAL 110 HG23 0.10 -0.02 -0.00 -0.04 0.95 0.99 1bxbB1 ARG 111 H -0.07 0.39 -0.06 -0.55 8.46 8.18 1bxbB1 ARG 111 HA 0.00 0.12 0.36 -0.75 4.34 4.07 1bxbB1 ARG 111 HB2 -0.22 0.02 0.07 -0.04 1.90 1.74 1bxbB1 ARG 111 HB3 -0.16 -0.02 0.06 -0.04 1.80 1.64 1bxbB1 ARG 111 HG2 -0.23 -0.01 -0.08 -0.04 1.67 1.31 1bxbB1 ARG 111 HG3 -0.37 0.08 -0.18 -0.04 1.67 1.16 1bxbB1 ARG 111 HD2 -0.49 0.05 -0.01 -0.04 3.22 2.72 1bxbB1 ARG 111 HD3 -1.16 0.17 -0.17 -0.04 3.22 2.02 1bxbB1 ALA 112 H -0.02 0.52 -0.36 -0.55 8.40 8.00 1bxbB1 ALA 112 HA -0.06 0.02 0.43 -0.75 4.34 3.97 1bxbB1 ALA 112 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 1bxbB1 TYR 113 H 0.27 0.61 -0.01 -0.55 8.29 8.61 1bxbB1 TYR 113 HA 0.07 0.00 0.56 -0.75 4.56 4.44 1bxbB1 TYR 113 HB2 0.07 0.05 0.14 -0.04 3.06 3.27 1bxbB1 TYR 113 HB3 0.13 0.14 0.18 -0.04 2.98 3.38 1bxbB1 TYR 113 HD2 -0.13 -0.00 0.03 -0.04 7.15 7.00 1bxbB1 TYR 113 HE2 -0.34 -0.05 -0.02 -0.04 6.85 6.40 1bxbB1 ALA 114 H 0.14 0.77 -0.15 -0.55 8.40 8.62 1bxbB1 ALA 114 HA -0.25 -0.05 0.38 -0.75 4.34 3.67 1bxbB1 ALA 114 HB3 -0.30 0.03 -0.05 -0.04 1.41 1.05 1bxbB1 LEU 115 H 0.06 0.55 -0.21 -0.55 8.37 8.23 1bxbB1 LEU 115 HA 0.13 -0.00 0.43 -0.75 4.35 4.16 1bxbB1 LEU 115 HB2 -0.08 0.08 0.14 -0.04 1.64 1.74 1bxbB1 LEU 115 HB3 -0.15 0.10 0.20 -0.04 1.64 1.75 1bxbB1 LEU 115 HG -0.44 -0.02 -0.07 -0.04 1.64 1.07 1bxbB1 LEU 115 HD13 -0.14 -0.03 0.07 -0.04 0.93 0.79 1bxbB1 LEU 115 HD23 -0.92 0.00 -0.00 -0.04 0.89 -0.07 1bxbB1 ARG 116 H 0.03 0.64 -0.08 -0.55 8.46 8.49 1bxbB1 ARG 116 HA -0.02 0.01 0.30 -0.75 4.34 3.88 1bxbB1 ARG 116 HB2 0.08 0.11 0.16 -0.04 1.90 2.20 1bxbB1 ARG 116 HB3 0.17 0.04 0.19 -0.04 1.80 2.16 1bxbB1 ARG 116 HG2 0.06 -0.07 -0.01 -0.04 1.67 1.61 1bxbB1 ARG 116 HG3 0.06 0.01 0.02 -0.04 1.67 1.72 1bxbB1 ARG 116 HD2 0.17 -0.00 -0.06 -0.04 3.22 3.29 1bxbB1 ARG 116 HD3 0.09 -0.02 -0.05 -0.04 3.22 3.19 1bxbB1 LYS 117 H 0.03 0.70 -0.06 -0.55 8.42 8.54 1bxbB1 LYS 117 HA 0.06 -0.02 0.40 -0.75 4.32 4.01 1bxbB1 LYS 117 HB2 -0.17 0.19 0.15 -0.04 1.87 1.99 1bxbB1 LYS 117 HB3 -0.10 0.06 0.05 -0.04 1.79 1.76 1bxbB1 LYS 117 HG2 -0.01 -0.12 0.00 -0.04 1.46 1.29 1bxbB1 LYS 117 HG3 0.05 -0.02 0.09 -0.04 1.46 1.54 1bxbB1 LYS 117 HD2 -0.37 0.02 0.00 -0.04 1.69 1.30 1bxbB1 LYS 117 HD3 -0.05 0.05 0.01 -0.04 1.68 1.66 1bxbB1 LYS 117 HE2 0.08 -0.01 0.05 -0.04 2.99 3.08 1bxbB1 LYS 117 HE3 0.05 -0.06 0.07 -0.04 2.99 3.01 1bxbB1 SER 118 H 0.03 0.47 -0.39 -0.55 8.46 8.03 1bxbB1 SER 118 HA 0.16 -0.10 0.52 -0.75 4.49 4.31 1bxbB1 SER 118 HB2 0.08 0.21 0.17 -0.04 3.95 4.38 1bxbB1 SER 118 HB3 0.13 -0.04 0.01 -0.04 3.93 3.99 1bxbB1 LEU 119 H -0.04 0.61 0.07 -0.55 8.37 8.47 1bxbB1 LEU 119 HA -0.10 0.04 0.52 -0.75 4.35 4.05 1bxbB1 LEU 119 HB2 -0.12 0.08 0.18 -0.04 1.64 1.73 1bxbB1 LEU 119 HB3 -0.53 -0.01 0.08 -0.04 1.64 1.13 1bxbB1 LEU 119 HG -0.15 0.24 0.01 -0.04 1.64 1.70 1bxbB1 LEU 119 HD13 -0.21 -0.01 -0.03 -0.04 0.93 0.64 1bxbB1 LEU 119 HD23 -0.36 -0.02 -0.02 -0.04 0.89 0.45 1bxbB1 GLU 120 H 0.04 0.59 -0.16 -0.55 8.60 8.53 1bxbB1 GLU 120 HA 0.11 0.03 0.26 -0.75 4.29 3.94 1bxbB1 GLU 120 HB2 0.07 0.10 0.12 -0.04 2.09 2.34 1bxbB1 GLU 120 HB3 0.08 -0.06 -0.01 -0.04 1.99 1.96 1bxbB1 GLU 120 HG2 0.08 -0.02 0.01 -0.04 2.34 2.36 1bxbB1 GLU 120 HG3 0.06 0.15 0.05 -0.04 2.34 2.55 1bxbB1 THR 121 H 0.11 0.44 -0.13 -0.55 8.28 8.15 1bxbB1 THR 121 HA 0.11 0.01 0.62 -0.75 4.39 4.38 1bxbB1 THR 121 HB 0.30 0.13 0.11 -0.04 4.32 4.83 1bxbB1 THR 121 HG23 0.13 -0.04 -0.29 -0.04 1.22 0.98 1bxbB1 MET 122 H 0.10 0.61 -0.13 -0.55 8.47 8.50 1bxbB1 MET 122 HA 0.01 0.01 0.39 -0.75 4.52 4.18 1bxbB1 MET 122 HB2 0.19 0.16 0.23 -0.04 2.15 2.70 1bxbB1 MET 122 HB3 0.33 0.00 -0.01 -0.04 2.03 2.31 1bxbB1 MET 122 HG2 -0.75 -0.01 -0.03 -0.04 2.63 1.79 1bxbB1 MET 122 HG3 -0.59 0.01 0.01 -0.04 2.56 1.95 1bxbB1 MET 122 HE3 0.38 0.03 -0.04 -0.04 2.10 2.43 1bxbB1 ASP 123 H 0.20 0.51 -0.13 -0.55 8.40 8.43 1bxbB1 ASP 123 HA 0.12 0.07 0.38 -0.75 4.63 4.45 1bxbB1 ASP 123 HB2 0.16 0.09 0.15 -0.04 2.71 3.07 1bxbB1 ASP 123 HB3 0.18 -0.03 0.01 -0.04 2.70 2.82 1bxbB1 LEU 124 H 0.11 0.47 -0.14 -0.55 8.37 8.26 1bxbB1 LEU 124 HA 0.07 0.00 0.36 -0.75 4.35 4.03 1bxbB1 LEU 124 HB2 0.07 0.01 0.13 -0.04 1.64 1.81 1bxbB1 LEU 124 HB3 0.09 0.09 0.18 -0.04 1.64 1.95 1bxbB1 LEU 124 HG 0.06 0.03 -0.27 -0.04 1.64 1.41 1bxbB1 LEU 124 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 1bxbB1 LEU 124 HD23 0.03 -0.03 -0.03 -0.04 0.89 0.82 1bxbB1 GLY 125 H 0.12 0.62 -0.20 -0.55 8.43 8.44 1bxbB1 GLY 125 HA2 0.10 -0.02 0.31 -0.51 4.01 3.89 1bxbB1 GLY 125 HA3 0.21 0.07 0.24 -0.51 4.01 4.02 1bxbB1 ALA 126 H -0.07 0.48 -0.24 -0.55 8.40 8.02 1bxbB1 ALA 126 HA -0.26 0.09 0.42 -0.75 4.34 3.83 1bxbB1 ALA 126 HB3 -0.50 0.03 0.11 -0.04 1.41 1.02 1bxbB1 GLU 127 H -0.00 0.39 -0.17 -0.55 8.60 8.27 1bxbB1 GLU 127 HA 0.02 0.02 0.45 -0.75 4.29 4.03 1bxbB1 GLU 127 HB2 0.05 0.23 0.12 -0.04 2.09 2.45 1bxbB1 GLU 127 HB3 0.05 -0.08 -0.09 -0.04 1.99 1.84 1bxbB1 GLU 127 HG2 0.05 -0.03 0.03 -0.04 2.34 2.34 1bxbB1 GLU 127 HG3 0.05 0.13 0.05 -0.04 2.34 2.54 1bxbB1 LEU 128 H 0.03 0.29 -0.29 -0.55 8.37 7.85 1bxbB1 LEU 128 HA 0.06 0.09 0.73 -0.75 4.35 4.47 1bxbB1 LEU 128 HB2 0.08 0.01 0.03 -0.04 1.64 1.72 1bxbB1 LEU 128 HB3 0.12 -0.05 0.07 -0.04 1.64 1.74 1bxbB1 LEU 128 HG 0.09 0.14 -0.02 -0.04 1.64 1.81 1bxbB1 LEU 128 HD13 0.11 -0.05 -0.11 -0.04 0.93 0.85 1bxbB1 LEU 128 HD23 0.23 -0.00 -0.05 -0.04 0.89 1.03 1bxbB1 GLY 129 H -0.03 0.31 -0.21 -0.55 8.43 7.95 1bxbB1 GLY 129 HA2 -0.06 0.04 0.26 -0.51 4.01 3.74 1bxbB1 GLY 129 HA3 -0.03 0.05 0.40 -0.51 4.01 3.91 1bxbB1 ALA 130 H -0.01 0.36 -0.01 -0.55 8.40 8.19 1bxbB1 ALA 130 HA 0.02 0.36 0.47 -0.75 4.34 4.43 1bxbB1 ALA 130 HB3 0.13 -0.07 -0.13 -0.04 1.41 1.30 1bxbB1 GLU 131 H 0.02 0.41 0.37 -0.55 8.60 8.85 1bxbB1 GLU 131 HA -0.20 0.15 0.87 -0.75 4.29 4.36 1bxbB1 GLU 131 HB2 -0.07 -0.01 0.08 -0.04 2.09 2.04 1bxbB1 GLU 131 HB3 -0.08 0.05 -0.01 -0.04 1.99 1.91 1bxbB1 GLU 131 HG2 0.00 0.02 0.21 -0.04 2.34 2.53 1bxbB1 GLU 131 HG3 0.01 0.00 0.08 -0.04 2.34 2.40 1bxbB1 ILE 132 H 0.08 0.49 0.40 -0.55 8.25 8.67 1bxbB1 ILE 132 HA 0.05 0.34 1.12 -0.75 4.18 4.94 1bxbB1 ILE 132 HB 0.02 -0.10 0.03 -0.04 1.89 1.80 1bxbB1 ILE 132 HG12 0.05 0.08 -0.03 -0.04 1.49 1.54 1bxbB1 ILE 132 HG13 0.02 -0.04 -0.33 -0.04 1.21 0.81 1bxbB1 ILE 132 HG23 0.03 -0.01 -0.24 -0.04 0.93 0.67 1bxbB1 ILE 132 HD13 0.16 -0.01 -0.00 -0.04 0.88 0.99 1bxbB1 TYR 133 H 0.00 0.69 0.27 -0.55 8.29 8.70 1bxbB1 TYR 133 HA -0.10 0.26 1.02 -0.75 4.56 4.99 1bxbB1 TYR 133 HB2 -0.87 0.03 -0.15 -0.04 3.06 2.03 1bxbB1 TYR 133 HB3 -0.50 -0.01 0.03 -0.04 2.98 2.46 1bxbB1 TYR 133 HD2 -0.07 -0.01 -0.26 -0.04 7.15 6.77 1bxbB1 TYR 133 HE2 0.06 -0.10 -0.15 -0.04 6.85 6.62 1bxbB1 VAL 134 H -0.41 0.45 0.23 -0.55 8.24 7.96 1bxbB1 VAL 134 HA 0.07 0.39 0.81 -0.75 4.13 4.64 1bxbB1 VAL 134 HB -0.15 -0.06 -0.02 -0.04 2.12 1.84 1bxbB1 VAL 134 HG13 0.09 -0.03 -0.25 -0.04 0.97 0.74 1bxbB1 VAL 134 HG23 -0.14 0.02 -0.19 -0.04 0.95 0.60 1bxbB1 VAL 135 H 0.20 0.53 0.20 -0.55 8.24 8.62 1bxbB1 VAL 135 HA 0.17 0.09 0.66 -0.75 4.13 4.29 1bxbB1 VAL 135 HB 0.25 -0.01 0.15 -0.04 2.12 2.47 1bxbB1 VAL 135 HG13 0.27 -0.02 -0.13 -0.04 0.97 1.05 1bxbB1 VAL 135 HG23 0.43 0.03 -0.12 -0.04 0.95 1.25 1bxbB1 TRP 136 H 0.29 0.16 -0.02 -0.55 7.97 7.85 1bxbB1 TRP 136 HA 0.10 0.40 0.93 -0.75 4.62 5.29 1bxbB1 TRP 136 HB2 0.07 0.05 0.02 -0.04 3.23 3.33 1bxbB1 TRP 136 HB3 0.04 -0.10 0.12 -0.04 3.23 3.25 1bxbB1 TRP 136 HD1 0.10 0.34 -0.08 -0.04 7.22 7.55 1bxbB1 TRP 136 HE1 -0.16 0.06 -0.19 -0.04 10.20 9.87 1bxbB1 TRP 136 HE3 -0.37 -0.06 -0.02 -0.04 7.59 7.10 1bxbB1 TRP 136 HZ2 -0.16 0.31 0.01 -0.04 7.44 7.56 1bxbB1 TRP 136 HZ3 -2.11 -0.06 -0.06 -0.04 7.13 4.86 1bxbB1 TRP 136 HH2 -0.35 0.06 -0.02 -0.04 7.19 6.84 1bxbB1 PRO 137 HA -0.27 0.02 0.35 -0.51 4.44 4.03 1bxbB1 PRO 137 HB2 0.11 -0.05 0.20 -0.04 2.28 2.51 1bxbB1 PRO 137 HB3 0.03 0.04 0.02 -0.04 2.02 2.07 1bxbB1 PRO 137 HG2 0.01 0.06 0.03 -0.04 2.03 2.09 1bxbB1 PRO 137 HG3 0.20 0.05 0.03 -0.04 2.03 2.27 1bxbB1 PRO 137 HD2 0.15 0.43 0.18 -0.04 3.68 4.41 1bxbB1 PRO 137 HD3 0.13 0.17 0.04 -0.04 3.65 3.96 1bxbB1 GLY 138 H -1.23 0.44 -0.02 -0.55 8.43 7.08 1bxbB1 GLY 138 HA2 -1.39 0.15 -0.11 -0.51 4.01 2.16 1bxbB1 GLY 138 HA3 -2.35 0.04 0.19 -0.51 4.01 1.38 1bxbB1 ARG 139 H -0.42 -0.01 -0.34 -0.55 8.46 7.14 1bxbB1 ARG 139 HA -0.16 0.21 0.56 -0.75 4.34 4.20 1bxbB1 ARG 139 HB2 -0.19 0.04 0.08 -0.04 1.90 1.78 1bxbB1 ARG 139 HB3 -0.13 -0.21 -0.01 -0.04 1.80 1.41 1bxbB1 ARG 139 HG2 0.04 0.22 -0.02 -0.04 1.67 1.87 1bxbB1 ARG 139 HG3 -0.02 0.00 0.01 -0.04 1.67 1.62 1bxbB1 ARG 139 HD2 -0.04 -0.13 -0.23 -0.04 3.22 2.77 1bxbB1 ARG 139 HD3 0.11 0.05 0.06 -0.04 3.22 3.40 1bxbB1 GLU 140 H -0.20 0.42 -0.34 -0.55 8.60 7.93 1bxbB1 GLU 140 HA 0.04 0.09 0.56 -0.75 4.29 4.23 1bxbB1 GLU 140 HB2 0.24 0.05 0.23 -0.04 2.09 2.57 1bxbB1 GLU 140 HB3 0.29 0.02 0.05 -0.04 1.99 2.31 1bxbB1 GLU 140 HG2 -0.11 -0.09 -0.04 -0.04 2.34 2.06 1bxbB1 GLU 140 HG3 0.12 0.08 0.03 -0.04 2.34 2.53 1bxbB1 GLY 141 H -0.15 0.49 0.17 -0.55 8.43 8.39 1bxbB1 GLY 141 HA2 -1.32 -0.04 0.59 -0.51 4.01 2.72 1bxbB1 GLY 141 HA3 -0.42 0.18 0.37 -0.51 4.01 3.62 1bxbB1 ALA 142 H -0.36 0.57 0.27 -0.55 8.40 8.33 1bxbB1 ALA 142 HA -0.11 0.14 0.76 -0.75 4.34 4.37 1bxbB1 ALA 142 HB3 -0.09 0.01 -0.14 -0.04 1.41 1.15 1bxbB1 GLU 143 H -0.04 0.14 0.23 -0.55 8.60 8.39 1bxbB1 GLU 143 HA -0.04 0.21 0.12 -0.75 4.29 3.82 1bxbB1 GLU 143 HB2 -0.02 0.05 0.24 -0.04 2.09 2.31 1bxbB1 GLU 143 HB3 -0.03 0.01 0.30 -0.04 1.99 2.22 1bxbB1 GLU 143 HG2 -0.02 0.02 0.11 -0.04 2.34 2.41 1bxbB1 GLU 143 HG3 -0.02 0.07 0.08 -0.04 2.34 2.43 1bxbB1 VAL 144 H -0.01 0.07 0.16 -0.55 8.24 7.90 1bxbB1 VAL 144 HA 0.00 0.23 0.94 -0.75 4.13 4.54 1bxbB1 VAL 144 HB 0.01 0.02 0.20 -0.04 2.12 2.31 1bxbB1 VAL 144 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.89 1bxbB1 VAL 144 HG23 0.00 0.03 -0.12 -0.04 0.95 0.81 1bxbB1 GLU 145 H 0.01 0.31 0.17 -0.55 8.60 8.54 1bxbB1 GLU 145 HA 0.03 0.05 0.47 -0.75 4.29 4.09 1bxbB1 GLU 145 HB2 0.01 0.07 0.10 -0.04 2.09 2.23 1bxbB1 GLU 145 HB3 0.02 0.07 0.01 -0.04 1.99 2.04 1bxbB1 GLU 145 HG2 0.02 0.09 -0.01 -0.04 2.34 2.40 1bxbB1 GLU 145 HG3 0.04 -0.02 0.05 -0.04 2.34 2.37 1bxbB1 ALA 146 H 0.02 0.08 -0.25 -0.55 8.40 7.70 1bxbB1 ALA 146 HA 0.01 0.13 0.30 -0.75 4.34 4.02 1bxbB1 ALA 146 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1bxbB1 THR 147 H 0.03 0.10 -0.46 -0.55 8.28 7.39 1bxbB1 THR 147 HA 0.03 0.15 0.56 -0.75 4.39 4.37 1bxbB1 THR 147 HB 0.05 0.06 0.06 -0.04 4.32 4.44 1bxbB1 THR 147 HG23 0.04 0.01 0.05 -0.04 1.22 1.28 1bxbB1 GLY 148 H 0.02 0.39 -0.14 -0.55 8.43 8.15 1bxbB1 GLY 148 HA2 0.00 0.04 0.31 -0.51 4.01 3.86 1bxbB1 GLY 148 HA3 -0.00 0.18 0.44 -0.51 4.01 4.12 1bxbB1 LYS 149 H 0.02 0.06 -0.18 -0.55 8.42 7.78 1bxbB1 LYS 149 HA -0.09 0.17 0.20 -0.75 4.32 3.84 1bxbB1 LYS 149 HB2 0.07 0.03 0.02 -0.04 1.87 1.95 1bxbB1 LYS 149 HB3 0.08 -0.00 -0.04 -0.04 1.79 1.79 1bxbB1 LYS 149 HG2 0.00 -0.08 -0.01 -0.04 1.46 1.33 1bxbB1 LYS 149 HG3 0.10 0.01 0.03 -0.04 1.46 1.57 1bxbB1 LYS 149 HD2 0.41 0.11 -0.01 -0.04 1.69 2.16 1bxbB1 LYS 149 HD3 0.18 -0.06 0.04 -0.04 1.68 1.79 1bxbB1 LYS 149 HE2 0.22 -0.11 -0.01 -0.04 2.99 3.04 1bxbB1 LYS 149 HE3 0.25 -0.06 0.01 -0.04 2.99 3.14 1bxbB1 ALA 150 H -0.01 0.08 -0.27 -0.55 8.40 7.66 1bxbB1 ALA 150 HA -0.42 0.06 0.42 -0.75 4.34 3.65 1bxbB1 ALA 150 HB3 0.10 0.03 0.02 -0.04 1.41 1.52 1bxbB1 ARG 151 H -0.08 0.35 -0.35 -0.55 8.46 7.83 1bxbB1 ARG 151 HA 0.11 0.11 0.55 -0.75 4.34 4.35 1bxbB1 ARG 151 HB2 -0.07 0.20 0.12 -0.04 1.90 2.11 1bxbB1 ARG 151 HB3 -0.05 0.01 0.05 -0.04 1.80 1.76 1bxbB1 ARG 151 HG2 0.01 -0.09 -0.05 -0.04 1.67 1.51 1bxbB1 ARG 151 HG3 -0.02 0.03 0.04 -0.04 1.67 1.68 1bxbB1 ARG 151 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 1bxbB1 ARG 151 HD3 -0.02 0.01 0.05 -0.04 3.22 3.22 1bxbB1 LYS 152 H -0.37 0.49 -0.29 -0.55 8.42 7.69 1bxbB1 LYS 152 HA -0.49 0.17 0.62 -0.75 4.32 3.88 1bxbB1 LYS 152 HB2 -0.91 0.11 0.09 -0.04 1.87 1.11 1bxbB1 LYS 152 HB3 -1.63 -0.02 0.05 -0.04 1.79 0.15 1bxbB1 LYS 152 HG2 -0.34 0.01 -0.12 -0.04 1.46 0.97 1bxbB1 LYS 152 HG3 -0.28 0.02 -0.02 -0.04 1.46 1.14 1bxbB1 LYS 152 HD2 -0.16 -0.00 -0.03 -0.04 1.69 1.46 1bxbB1 LYS 152 HD3 -0.40 -0.00 -0.01 -0.04 1.68 1.23 1bxbB1 LYS 152 HE2 -0.12 -0.01 -0.03 -0.04 2.99 2.80 1bxbB1 LYS 152 HE3 -0.07 0.04 -0.03 -0.04 2.99 2.88 1bxbB1 VAL 153 H -0.73 0.26 -0.05 -0.55 8.24 7.17 1bxbB1 VAL 153 HA -0.28 0.09 0.13 -0.75 4.13 3.32 1bxbB1 VAL 153 HB -0.60 -0.06 0.01 -0.04 2.12 1.43 1bxbB1 VAL 153 HG13 -0.63 0.10 -0.01 -0.04 0.97 0.40 1bxbB1 VAL 153 HG23 -1.98 0.03 -0.05 -0.04 0.95 -1.09 1bxbB1 TRP 154 H -0.74 0.19 -0.36 -0.55 7.97 6.52 1bxbB1 TRP 154 HA -0.06 0.06 0.29 -0.75 4.62 4.16 1bxbB1 TRP 154 HB2 -0.09 0.04 0.04 -0.04 3.23 3.18 1bxbB1 TRP 154 HB3 -0.04 0.06 0.03 -0.04 3.23 3.23 1bxbB1 TRP 154 HD1 -0.18 0.12 -0.06 -0.04 7.22 7.06 1bxbB1 TRP 154 HE1 -0.20 0.26 0.11 -0.04 10.20 10.33 1bxbB1 TRP 154 HE3 -0.20 0.01 -0.04 -0.04 7.59 7.32 1bxbB1 TRP 154 HZ2 -0.19 -0.01 0.01 -0.04 7.44 7.20 1bxbB1 TRP 154 HZ3 -0.10 -0.00 -0.09 -0.04 7.13 6.90 1bxbB1 TRP 154 HH2 -0.25 0.12 -0.02 -0.04 7.19 7.01 1bxbB1 ASP 155 H -0.04 0.20 -0.13 -0.55 8.40 7.88 1bxbB1 ASP 155 HA 0.10 0.09 0.39 -0.75 4.63 4.45 1bxbB1 ASP 155 HB2 -0.21 0.12 0.15 -0.04 2.71 2.73 1bxbB1 ASP 155 HB3 -0.01 0.00 0.02 -0.04 2.70 2.67 1bxbB1 TRP 156 H -0.06 0.31 -0.21 -0.55 7.97 7.46 1bxbB1 TRP 156 HA -0.03 0.03 0.37 -0.75 4.62 4.23 1bxbB1 TRP 156 HB2 -0.08 -0.01 0.11 -0.04 3.23 3.21 1bxbB1 TRP 156 HB3 -0.02 0.24 0.05 -0.04 3.23 3.46 1bxbB1 TRP 156 HD1 -0.03 -0.05 -0.07 -0.04 7.22 7.03 1bxbB1 TRP 156 HE1 -0.03 -0.03 -0.03 -0.04 10.20 10.08 1bxbB1 TRP 156 HE3 -0.08 -0.07 -0.10 -0.04 7.59 7.29 1bxbB1 TRP 156 HZ2 -0.02 -0.02 -0.01 -0.04 7.44 7.34 1bxbB1 TRP 156 HZ3 -0.05 0.05 -0.20 -0.04 7.13 6.89 1bxbB1 TRP 156 HH2 -0.02 -0.05 -0.02 -0.04 7.19 7.05 1bxbB1 VAL 157 H 0.15 0.60 -0.08 -0.55 8.24 8.37 1bxbB1 VAL 157 HA -0.06 -0.01 0.56 -0.75 4.13 3.87 1bxbB1 VAL 157 HB 0.09 -0.08 0.03 -0.04 2.12 2.12 1bxbB1 VAL 157 HG13 0.04 0.17 0.07 -0.04 0.97 1.21 1bxbB1 VAL 157 HG23 -0.03 -0.02 -0.04 -0.04 0.95 0.81 1bxbB1 ARG 158 H 0.20 0.50 -0.21 -0.55 8.46 8.41 1bxbB1 ARG 158 HA -0.08 0.01 0.41 -0.75 4.34 3.93 1bxbB1 ARG 158 HB2 0.17 0.21 0.21 -0.04 1.90 2.46 1bxbB1 ARG 158 HB3 0.05 0.00 -0.05 -0.04 1.80 1.77 1bxbB1 ARG 158 HG2 -0.06 -0.03 -0.05 -0.04 1.67 1.48 1bxbB1 ARG 158 HG3 0.17 -0.01 -0.05 -0.04 1.67 1.74 1bxbB1 ARG 158 HD2 0.10 -0.07 -0.04 -0.04 3.22 3.17 1bxbB1 ARG 158 HD3 0.04 0.10 -0.02 -0.04 3.22 3.30 1bxbB1 GLU 159 H 0.07 0.61 -0.10 -0.55 8.60 8.63 1bxbB1 GLU 159 HA 0.02 0.01 0.48 -0.75 4.29 4.05 1bxbB1 GLU 159 HB2 0.09 0.04 0.14 -0.04 2.09 2.32 1bxbB1 GLU 159 HB3 0.08 0.16 0.22 -0.04 1.99 2.42 1bxbB1 GLU 159 HG2 0.00 -0.02 -0.18 -0.04 2.34 2.09 1bxbB1 GLU 159 HG3 0.06 -0.04 0.03 -0.04 2.34 2.36 1bxbB1 ALA 160 H -0.14 0.46 -0.15 -0.55 8.40 8.02 1bxbB1 ALA 160 HA -0.22 0.02 0.40 -0.75 4.34 3.79 1bxbB1 ALA 160 HB3 -0.85 0.02 0.12 -0.04 1.41 0.66 1bxbB1 LEU 161 H -0.25 0.53 -0.14 -0.55 8.37 7.96 1bxbB1 LEU 161 HA -0.18 -0.01 0.22 -0.75 4.35 3.62 1bxbB1 LEU 161 HB2 -0.38 0.11 0.13 -0.04 1.64 1.47 1bxbB1 LEU 161 HB3 -0.34 -0.01 0.02 -0.04 1.64 1.27 1bxbB1 LEU 161 HG -0.27 0.13 0.11 -0.04 1.64 1.57 1bxbB1 LEU 161 HD13 -0.30 -0.01 -0.08 -0.04 0.93 0.50 1bxbB1 LEU 161 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.77 1bxbB1 ASN 162 H -0.12 0.66 -0.08 -0.55 8.53 8.45 1bxbB1 ASN 162 HA -0.02 -0.01 0.53 -0.75 4.76 4.51 1bxbB1 ASN 162 HB2 -0.02 0.14 0.19 -0.04 2.88 3.15 1bxbB1 ASN 162 HB3 -0.01 -0.04 0.07 -0.04 2.79 2.77 1bxbB1 ASN 162 HD21 -0.07 0.03 0.03 -0.04 7.03 6.98 1bxbB1 ASN 162 HD22 -0.03 -0.00 -0.07 -0.04 7.74 7.60 1bxbB1 PHE 163 H 0.10 0.49 -0.23 -0.55 8.34 8.14 1bxbB1 PHE 163 HA -0.01 0.00 0.37 -0.75 4.62 4.22 1bxbB1 PHE 163 HB2 -0.05 0.12 0.18 -0.04 3.15 3.35 1bxbB1 PHE 163 HB3 -0.08 0.11 0.21 -0.04 3.06 3.26 1bxbB1 PHE 163 HD2 -0.03 0.02 -0.14 -0.04 7.28 7.08 1bxbB1 PHE 163 HE2 -0.05 -0.01 -0.02 -0.04 7.38 7.26 1bxbB1 PHE 163 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 1bxbB1 MET 164 H 0.05 0.49 -0.09 -0.55 8.47 8.37 1bxbB1 MET 164 HA 0.16 -0.01 0.29 -0.75 4.52 4.21 1bxbB1 MET 164 HB2 -0.18 0.10 0.10 -0.04 2.15 2.13 1bxbB1 MET 164 HB3 -0.15 -0.01 -0.07 -0.04 2.03 1.75 1bxbB1 MET 164 HG2 -0.02 -0.06 -0.05 -0.04 2.63 2.46 1bxbB1 MET 164 HG3 -0.02 0.06 0.02 -0.04 2.56 2.58 1bxbB1 MET 164 HE3 0.05 0.00 -0.09 -0.04 2.10 2.03 1bxbB1 ALA 165 H -0.09 0.51 -0.14 -0.55 8.40 8.13 1bxbB1 ALA 165 HA 0.01 0.08 0.57 -0.75 4.34 4.26 1bxbB1 ALA 165 HB3 -0.04 0.02 0.10 -0.04 1.41 1.44 1bxbB1 ALA 166 H -0.00 0.58 -0.06 -0.55 8.40 8.37 1bxbB1 ALA 166 HA -0.01 0.05 0.59 -0.75 4.34 4.20 1bxbB1 ALA 166 HB3 -0.11 0.01 0.13 -0.04 1.41 1.40 1bxbB1 TYR 167 H 0.10 0.56 -0.13 -0.55 8.29 8.27 1bxbB1 TYR 167 HA -0.09 -0.00 0.37 -0.75 4.56 4.09 1bxbB1 TYR 167 HB2 0.03 0.01 0.11 -0.04 3.06 3.17 1bxbB1 TYR 167 HB3 0.09 0.13 0.17 -0.04 2.98 3.34 1bxbB1 TYR 167 HD2 0.11 0.03 -0.05 -0.04 7.15 7.20 1bxbB1 TYR 167 HE2 0.21 0.00 -0.03 -0.04 6.85 6.99 1bxbB1 ALA 168 H 0.22 0.46 -0.19 -0.55 8.40 8.35 1bxbB1 ALA 168 HA -0.01 -0.04 0.40 -0.75 4.34 3.93 1bxbB1 ALA 168 HB3 0.39 0.04 0.08 -0.04 1.41 1.89 1bxbB1 GLU 169 H 0.03 0.43 -0.21 -0.55 8.60 8.30 1bxbB1 GLU 169 HA -0.02 0.08 0.48 -0.75 4.29 4.08 1bxbB1 GLU 169 HB2 0.00 0.12 0.27 -0.04 2.09 2.44 1bxbB1 GLU 169 HB3 -0.04 -0.02 0.10 -0.04 1.99 1.99 1bxbB1 GLU 169 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.27 1bxbB1 GLU 169 HG3 0.01 0.03 0.08 -0.04 2.34 2.42 1bxbB1 ASP 170 H -0.12 0.58 -0.09 -0.55 8.40 8.22 1bxbB1 ASP 170 HA -0.11 -0.01 0.24 -0.75 4.63 3.99 1bxbB1 ASP 170 HB2 -0.12 0.05 0.13 -0.04 2.71 2.74 1bxbB1 ASP 170 HB3 -0.23 0.08 0.12 -0.04 2.70 2.63 1bxbB1 GLN 171 H -0.44 0.44 -0.21 -0.55 8.47 7.70 1bxbB1 GLN 171 HA -0.38 0.05 0.67 -0.75 4.36 3.95 1bxbB1 GLN 171 HB2 -1.36 0.01 0.05 -0.04 2.15 0.80 1bxbB1 GLN 171 HB3 -1.30 -0.05 0.04 -0.04 2.02 0.67 1bxbB1 GLN 171 HG2 -1.17 0.18 0.04 -0.04 2.40 1.41 1bxbB1 GLN 171 HG3 -1.26 -0.10 -0.04 -0.04 2.39 0.95 1bxbB1 GLN 171 HE21 -0.09 -0.04 0.01 -0.04 6.97 6.80 1bxbB1 GLN 171 HE22 -0.22 -0.01 0.01 -0.04 7.69 7.43 1bxbB1 GLY 172 H -0.22 0.44 -0.28 -0.55 8.43 7.82 1bxbB1 GLY 172 HA2 -0.08 0.04 0.31 -0.51 4.01 3.77 1bxbB1 GLY 172 HA3 -0.09 0.01 0.47 -0.51 4.01 3.90 1bxbB1 TYR 173 H -0.22 0.24 -0.07 -0.55 8.29 7.69 1bxbB1 TYR 173 HA -0.13 0.10 0.67 -0.75 4.56 4.44 1bxbB1 TYR 173 HB2 0.11 -0.05 0.08 -0.04 3.06 3.16 1bxbB1 TYR 173 HB3 -0.16 -0.04 -0.02 -0.04 2.98 2.71 1bxbB1 TYR 173 HD2 0.11 0.02 -0.12 -0.04 7.15 7.11 1bxbB1 TYR 173 HE2 0.15 -0.03 -0.11 -0.04 6.85 6.81 1bxbB1 GLY 174 H -0.14 0.16 0.12 -0.55 8.43 8.03 1bxbB1 GLY 174 HA2 -0.03 0.16 0.39 -0.51 4.01 4.02 1bxbB1 GLY 174 HA3 -0.09 0.01 0.33 -0.51 4.01 3.75 1bxbB1 TYR 175 H 0.01 0.02 -0.49 -0.55 8.29 7.27 1bxbB1 TYR 175 HA -0.19 0.26 0.20 -0.75 4.56 4.08 1bxbB1 TYR 175 HB2 -0.36 -0.04 -0.05 -0.04 3.06 2.56 1bxbB1 TYR 175 HB3 -0.85 -0.02 -0.29 -0.04 2.98 1.78 1bxbB1 TYR 175 HD2 -0.03 0.02 -0.37 -0.04 7.15 6.72 1bxbB1 TYR 175 HE2 -0.18 -0.02 -0.23 -0.04 6.85 6.38 1bxbB1 ARG 176 H -0.09 0.50 0.40 -0.55 8.46 8.71 1bxbB1 ARG 176 HA -0.09 0.24 0.85 -0.75 4.34 4.59 1bxbB1 ARG 176 HB2 -0.23 -0.05 0.17 -0.04 1.90 1.75 1bxbB1 ARG 176 HB3 -0.40 0.00 -0.04 -0.04 1.80 1.33 1bxbB1 ARG 176 HG2 -0.26 0.06 0.08 -0.04 1.67 1.51 1bxbB1 ARG 176 HG3 -0.22 0.07 0.01 -0.04 1.67 1.48 1bxbB1 ARG 176 HD2 -1.31 0.01 -0.03 -0.04 3.22 1.85 1bxbB1 ARG 176 HD3 -0.38 -0.01 0.00 -0.04 3.22 2.79 1bxbB1 PHE 177 H 0.13 0.82 0.29 -0.55 8.34 9.03 1bxbB1 PHE 177 HA 0.14 0.19 0.95 -0.75 4.62 5.15 1bxbB1 PHE 177 HB2 -0.57 0.01 0.14 -0.04 3.15 2.68 1bxbB1 PHE 177 HB3 0.10 -0.09 -0.00 -0.04 3.06 3.03 1bxbB1 PHE 177 HD2 -0.29 0.09 -0.07 -0.04 7.28 6.97 1bxbB1 PHE 177 HE2 -0.30 0.01 -0.09 -0.04 7.38 6.96 1bxbB1 PHE 177 HZ -0.04 0.04 -0.14 -0.04 7.32 7.15 1bxbB1 ALA 178 H 0.25 0.65 0.19 -0.55 8.40 8.94 1bxbB1 ALA 178 HA 0.23 0.20 0.50 -0.75 4.34 4.52 1bxbB1 ALA 178 HB3 0.24 0.01 -0.32 -0.04 1.41 1.30 1bxbB1 LEU 179 H 0.18 0.76 0.27 -0.55 8.37 9.04 1bxbB1 LEU 179 HA 0.22 0.06 0.75 -0.75 4.35 4.63 1bxbB1 LEU 179 HB2 0.16 0.18 0.20 -0.04 1.64 2.13 1bxbB1 LEU 179 HB3 0.18 -0.06 -0.04 -0.04 1.64 1.68 1bxbB1 LEU 179 HG 0.15 -0.06 -0.01 -0.04 1.64 1.68 1bxbB1 LEU 179 HD13 0.32 0.01 -0.15 -0.04 0.93 1.06 1bxbB1 LEU 179 HD23 0.04 0.02 -0.04 -0.04 0.89 0.88 1bxbB1 GLU 180 H 0.25 0.61 0.30 -0.55 8.60 9.22 1bxbB1 GLU 180 HA 0.26 0.30 0.88 -0.75 4.29 4.98 1bxbB1 GLU 180 HB2 0.25 -0.03 -0.10 -0.04 2.09 2.17 1bxbB1 GLU 180 HB3 0.40 -0.09 0.15 -0.04 1.99 2.41 1bxbB1 GLU 180 HG2 0.48 0.02 -0.23 -0.04 2.34 2.57 1bxbB1 GLU 180 HG3 0.25 0.20 -0.01 -0.04 2.34 2.74 1bxbB1 PRO 181 HA 0.28 0.17 0.43 -0.51 4.44 4.81 1bxbB1 PRO 181 HB2 0.21 -0.02 -0.56 -0.04 2.28 1.87 1bxbB1 PRO 181 HB3 0.23 0.04 -0.27 -0.04 2.02 1.98 1bxbB1 PRO 181 HG2 0.23 -0.11 -0.15 -0.04 2.03 1.96 1bxbB1 PRO 181 HG3 0.19 -0.01 -0.30 -0.04 2.03 1.87 1bxbB1 PRO 181 HD2 0.26 0.07 0.16 -0.04 3.68 4.14 1bxbB1 PRO 181 HD3 0.22 0.28 0.03 -0.04 3.65 4.13 1bxbB1 LYS 182 H 0.17 0.47 0.12 -0.55 8.42 8.63 1bxbB1 LYS 182 HA -0.01 0.02 0.45 -0.75 4.32 4.02 1bxbB1 LYS 182 HB2 -0.11 0.02 -0.18 -0.04 1.87 1.56 1bxbB1 LYS 182 HB3 0.19 -0.03 -0.12 -0.04 1.79 1.80 1bxbB1 LYS 182 HG2 -0.08 0.04 -0.03 -0.04 1.46 1.35 1bxbB1 LYS 182 HG3 -0.73 -0.12 0.12 -0.04 1.46 0.69 1bxbB1 LYS 182 HD2 -0.24 -0.13 -0.04 -0.04 1.69 1.24 1bxbB1 LYS 182 HD3 0.34 0.11 -0.07 -0.04 1.68 2.02 1bxbB1 LYS 182 HE2 0.02 0.28 0.18 -0.04 2.99 3.42 1bxbB1 LYS 182 HE3 -0.07 -0.19 0.04 -0.04 2.99 2.73 1bxbB1 PRO 183 HA 0.03 0.06 0.53 -0.51 4.44 4.54 1bxbB1 PRO 183 HB2 0.02 0.03 -0.02 -0.04 2.28 2.27 1bxbB1 PRO 183 HB3 0.04 0.00 0.09 -0.04 2.02 2.12 1bxbB1 PRO 183 HG2 0.03 0.01 0.10 -0.04 2.03 2.13 1bxbB1 PRO 183 HG3 0.04 0.01 0.10 -0.04 2.03 2.14 1bxbB1 PRO 183 HD2 0.00 0.05 0.26 -0.04 3.68 3.95 1bxbB1 PRO 183 HD3 0.08 0.11 0.04 -0.04 3.65 3.84 1bxbB1 ASN 184 H 0.01 0.27 0.04 -0.55 8.53 8.31 1bxbB1 ASN 184 HA -0.03 -0.03 0.25 -0.75 4.76 4.19 1bxbB1 ASN 184 HB2 0.00 0.18 0.06 -0.04 2.88 3.08 1bxbB1 ASN 184 HB3 -0.01 0.07 -0.05 -0.04 2.79 2.76 1bxbB1 ASN 184 HD21 0.03 0.02 -0.14 -0.04 7.03 6.90 1bxbB1 ASN 184 HD22 0.02 -0.02 -0.20 -0.04 7.74 7.50 1bxbB1 GLU 185 H 0.00 0.83 -0.05 -0.55 8.60 8.84 1bxbB1 GLU 185 HA 0.05 -0.01 0.18 -0.75 4.29 3.76 1bxbB1 GLU 185 HB2 0.08 -0.02 -0.27 -0.04 2.09 1.84 1bxbB1 GLU 185 HB3 0.09 0.17 0.23 -0.04 1.99 2.43 1bxbB1 GLU 185 HG2 0.11 0.04 -0.24 -0.04 2.34 2.21 1bxbB1 GLU 185 HG3 0.09 0.02 -0.05 -0.04 2.34 2.36 1bxbB1 PRO 186 HA 0.05 0.04 0.23 -0.51 4.44 4.25 1bxbB1 PRO 186 HB2 0.02 0.04 -0.05 -0.04 2.28 2.25 1bxbB1 PRO 186 HB3 0.07 0.01 0.01 -0.04 2.02 2.07 1bxbB1 PRO 186 HG2 -0.04 0.09 -0.05 -0.04 2.03 1.99 1bxbB1 PRO 186 HG3 0.04 -0.02 -0.05 -0.04 2.03 1.96 1bxbB1 PRO 186 HD2 -0.05 0.23 0.14 -0.04 3.68 3.96 1bxbB1 PRO 186 HD3 0.25 0.05 0.27 -0.04 3.65 4.18 1bxbB1 ARG 187 H -0.06 0.28 -0.10 -0.55 8.46 8.03 1bxbB1 ARG 187 HA -0.05 0.12 0.60 -0.75 4.34 4.25 1bxbB1 ARG 187 HB2 -0.14 0.03 -0.32 -0.04 1.90 1.43 1bxbB1 ARG 187 HB3 -0.15 -0.03 -0.19 -0.04 1.80 1.39 1bxbB1 ARG 187 HG2 -0.12 0.13 -0.08 -0.04 1.67 1.56 1bxbB1 ARG 187 HG3 -0.15 -0.03 -0.34 -0.04 1.67 1.10 1bxbB1 ARG 187 HD2 -0.08 -0.13 -0.13 -0.04 3.22 2.84 1bxbB1 ARG 187 HD3 -0.05 0.03 -0.19 -0.04 3.22 2.97 1bxbB1 GLY 188 H -0.06 0.10 0.04 -0.55 8.43 7.97 1bxbB1 GLY 188 HA2 -0.02 0.04 0.45 -0.51 4.01 3.97 1bxbB1 GLY 188 HA3 -0.04 0.03 0.39 -0.51 4.01 3.88 1bxbB1 ASP 189 H -0.12 0.31 0.06 -0.55 8.40 8.11 1bxbB1 ASP 189 HA -0.07 0.28 0.54 -0.75 4.63 4.63 1bxbB1 ASP 189 HB2 -0.12 -0.12 0.04 -0.04 2.71 2.47 1bxbB1 ASP 189 HB3 -0.09 0.11 -0.02 -0.04 2.70 2.66 1bxbB1 ILE 190 H -0.09 0.76 0.05 -0.55 8.25 8.43 1bxbB1 ILE 190 HA -0.29 0.06 0.72 -0.75 4.18 3.92 1bxbB1 ILE 190 HB -0.04 0.22 -0.22 -0.04 1.89 1.81 1bxbB1 ILE 190 HG12 -0.18 0.04 -0.39 -0.04 1.49 0.91 1bxbB1 ILE 190 HG13 -0.11 -0.18 -0.50 -0.04 1.21 0.37 1bxbB1 ILE 190 HG23 -0.03 -0.03 -0.16 -0.04 0.93 0.67 1bxbB1 ILE 190 HD13 -0.05 0.00 -0.52 -0.04 0.88 0.27 1bxbB1 TYR 191 H -0.44 0.55 0.30 -0.55 8.29 8.15 1bxbB1 TYR 191 HA -0.26 0.03 0.34 -0.75 4.56 3.91 1bxbB1 TYR 191 HB2 -1.36 -0.00 0.01 -0.04 3.06 1.67 1bxbB1 TYR 191 HB3 -1.18 -0.01 -0.08 -0.04 2.98 1.66 1bxbB1 TYR 191 HD2 -0.28 0.01 -0.16 -0.04 7.15 6.68 1bxbB1 TYR 191 HE2 -0.12 -0.01 -0.13 -0.04 6.85 6.54 1bxbB1 PHE 192 H -0.23 0.16 -0.21 -0.55 8.34 7.50 1bxbB1 PHE 192 HA 0.15 0.10 0.72 -0.75 4.62 4.84 1bxbB1 PHE 192 HB2 0.06 0.02 0.12 -0.04 3.15 3.31 1bxbB1 PHE 192 HB3 0.10 0.01 -0.03 -0.04 3.06 3.10 1bxbB1 PHE 192 HD2 -0.01 0.05 -0.04 -0.04 7.28 7.23 1bxbB1 PHE 192 HE2 -0.34 -0.01 -0.08 -0.04 7.38 6.91 1bxbB1 PHE 192 HZ -0.55 0.04 -0.15 -0.04 7.32 6.62 1bxbB1 ALA 193 H 0.11 0.22 -0.07 -0.55 8.40 8.12 1bxbB1 ALA 193 HA 0.08 0.33 -0.22 -0.75 4.34 3.78 1bxbB1 ALA 193 HB3 0.05 0.05 0.04 -0.04 1.41 1.50 1bxbB1 THR 194 H 0.15 0.11 -0.15 -0.55 8.28 7.84 1bxbB1 THR 194 HA 0.13 0.26 0.81 -0.75 4.39 4.83 1bxbB1 THR 194 HB 0.08 -0.06 0.04 -0.04 4.32 4.35 1bxbB1 THR 194 HG23 0.07 0.05 -0.24 -0.04 1.22 1.05 1bxbB1 VAL 195 H 0.12 0.18 0.10 -0.55 8.24 8.09 1bxbB1 VAL 195 HA 0.12 0.15 0.45 -0.75 4.13 4.11 1bxbB1 VAL 195 HB 0.06 -0.07 0.15 -0.04 2.12 2.22 1bxbB1 VAL 195 HG13 0.03 0.08 -0.11 -0.04 0.97 0.92 1bxbB1 VAL 195 HG23 0.10 0.01 0.03 -0.04 0.95 1.05 1bxbB1 GLY 196 H 0.07 0.06 -0.18 -0.55 8.43 7.84 1bxbB1 GLY 196 HA2 0.05 0.14 0.25 -0.51 4.01 3.95 1bxbB1 GLY 196 HA3 0.06 0.08 0.22 -0.51 4.01 3.86 1bxbB1 SER 197 H 0.10 -0.00 -0.29 -0.55 8.46 7.72 1bxbB1 SER 197 HA 0.09 0.10 0.45 -0.75 4.49 4.37 1bxbB1 SER 197 HB2 0.12 -0.00 0.10 -0.04 3.95 4.12 1bxbB1 SER 197 HB3 0.19 -0.01 0.02 -0.04 3.93 4.09 1bxbB1 MET 198 H 0.17 0.40 -0.26 -0.55 8.47 8.22 1bxbB1 MET 198 HA 0.30 0.04 0.53 -0.75 4.52 4.64 1bxbB1 MET 198 HB2 0.14 0.11 0.07 -0.04 2.15 2.43 1bxbB1 MET 198 HB3 0.15 0.04 -0.11 -0.04 2.03 2.07 1bxbB1 MET 198 HG2 0.24 0.01 -0.13 -0.04 2.63 2.70 1bxbB1 MET 198 HG3 0.20 0.03 -0.23 -0.04 2.56 2.52 1bxbB1 MET 198 HE3 0.17 -0.01 -0.22 -0.04 2.10 2.01 1bxbB1 LEU 199 H 0.07 0.52 -0.01 -0.55 8.37 8.40 1bxbB1 LEU 199 HA -0.11 0.10 0.53 -0.75 4.35 4.12 1bxbB1 LEU 199 HB2 0.03 -0.03 0.13 -0.04 1.64 1.74 1bxbB1 LEU 199 HB3 0.01 0.03 -0.08 -0.04 1.64 1.56 1bxbB1 LEU 199 HG -0.00 -0.03 -0.02 -0.04 1.64 1.55 1bxbB1 LEU 199 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.75 1bxbB1 LEU 199 HD23 -0.03 0.02 0.02 -0.04 0.89 0.86 1bxbB1 ALA 200 H 0.06 0.49 -0.20 -0.55 8.40 8.19 1bxbB1 ALA 200 HA 0.10 0.05 0.31 -0.75 4.34 4.05 1bxbB1 ALA 200 HB3 0.05 0.01 0.05 -0.04 1.41 1.47 1bxbB1 PHE 201 H 0.22 0.29 -0.33 -0.55 8.34 7.96 1bxbB1 PHE 201 HA 0.03 0.00 0.46 -0.75 4.62 4.35 1bxbB1 PHE 201 HB2 0.17 0.12 0.17 -0.04 3.15 3.56 1bxbB1 PHE 201 HB3 0.00 0.20 0.15 -0.04 3.06 3.38 1bxbB1 PHE 201 HD2 -0.02 0.00 0.00 -0.04 7.28 7.23 1bxbB1 PHE 201 HE2 -0.16 -0.00 -0.07 -0.04 7.38 7.10 1bxbB1 PHE 201 HZ -0.15 -0.13 -0.34 -0.04 7.32 6.66 1bxbB1 ILE 202 H -0.08 0.52 -0.18 -0.55 8.25 7.96 1bxbB1 ILE 202 HA -0.46 -0.05 0.32 -0.75 4.18 3.23 1bxbB1 ILE 202 HB -0.30 0.13 0.13 -0.04 1.89 1.81 1bxbB1 ILE 202 HG12 -0.13 -0.09 -0.02 -0.04 1.49 1.20 1bxbB1 ILE 202 HG13 -0.10 0.11 0.06 -0.04 1.21 1.23 1bxbB1 ILE 202 HG23 -0.05 0.02 -0.07 -0.04 0.93 0.78 1bxbB1 ILE 202 HD13 -0.04 0.04 -0.20 -0.04 0.88 0.63 1bxbB1 HIS 203 H -0.29 0.30 -0.43 -0.55 8.41 7.45 1bxbB1 HIS 203 HA -0.02 0.06 0.28 -0.75 4.63 4.20 1bxbB1 HIS 203 HB2 0.01 0.12 0.11 -0.04 3.26 3.46 1bxbB1 HIS 203 HB3 -0.00 -0.06 0.12 -0.04 3.20 3.22 1bxbB1 HIS 203 HD2 0.01 0.01 -0.06 -0.04 6.97 6.89 1bxbB1 HIS 203 HE1 0.01 -0.10 -0.08 -0.04 7.75 7.54 1bxbB1 THR 204 H -0.03 0.45 -0.48 -0.55 8.28 7.67 1bxbB1 THR 204 HA 0.02 0.12 0.54 -0.75 4.39 4.31 1bxbB1 THR 204 HB 0.05 -0.10 0.11 -0.04 4.32 4.33 1bxbB1 THR 204 HG23 0.08 0.02 -0.00 -0.04 1.22 1.28 1bxbB1 LEU 205 H -0.19 0.46 -0.23 -0.55 8.37 7.86 1bxbB1 LEU 205 HA -0.21 0.03 0.60 -0.75 4.35 4.02 1bxbB1 LEU 205 HB2 -0.35 0.14 -0.07 -0.04 1.64 1.33 1bxbB1 LEU 205 HB3 -0.45 -0.18 -0.00 -0.04 1.64 0.96 1bxbB1 LEU 205 HG -0.67 0.15 -0.01 -0.04 1.64 1.07 1bxbB1 LEU 205 HD13 -1.52 -0.01 -0.07 -0.04 0.93 -0.71 1bxbB1 LEU 205 HD23 -0.70 -0.03 -0.08 -0.04 0.89 0.04 1bxbB1 ASP 206 H -0.09 0.05 0.13 -0.55 8.40 7.94 1bxbB1 ASP 206 HA -0.01 0.15 0.40 -0.75 4.63 4.41 1bxbB1 ASP 206 HB2 -0.00 -0.06 0.09 -0.04 2.71 2.70 1bxbB1 ASP 206 HB3 0.01 0.02 -0.03 -0.04 2.70 2.66 1bxbB1 ARG 207 H 0.07 0.02 -0.14 -0.55 8.46 7.85 1bxbB1 ARG 207 HA 0.09 0.26 0.80 -0.75 4.34 4.73 1bxbB1 ARG 207 HB2 0.22 -0.03 0.19 -0.04 1.90 2.24 1bxbB1 ARG 207 HB3 0.12 0.03 0.11 -0.04 1.80 2.02 1bxbB1 ARG 207 HG2 0.07 -0.12 -0.16 -0.04 1.67 1.42 1bxbB1 ARG 207 HG3 0.08 0.04 -0.05 -0.04 1.67 1.69 1bxbB1 ARG 207 HD2 0.05 0.25 -0.04 -0.04 3.22 3.45 1bxbB1 ARG 207 HD3 0.03 -0.03 -0.11 -0.04 3.22 3.07 1bxbB1 PRO 208 HA 0.14 0.05 0.22 -0.51 4.44 4.34 1bxbB1 PRO 208 HB2 0.12 0.01 -0.08 -0.04 2.28 2.29 1bxbB1 PRO 208 HB3 0.09 0.11 -0.04 -0.04 2.02 2.13 1bxbB1 PRO 208 HG2 0.07 0.01 0.01 -0.04 2.03 2.08 1bxbB1 PRO 208 HG3 0.03 0.30 -0.04 -0.04 2.03 2.27 1bxbB1 PRO 208 HD2 0.08 0.04 0.04 -0.04 3.68 3.80 1bxbB1 PRO 208 HD3 0.05 0.27 -0.58 -0.04 3.65 3.35 1bxbB1 GLU 209 H 0.16 0.06 -0.43 -0.55 8.60 7.83 1bxbB1 GLU 209 HA 0.19 0.18 0.35 -0.75 4.29 4.26 1bxbB1 GLU 209 HB2 0.12 0.05 0.10 -0.04 2.09 2.32 1bxbB1 GLU 209 HB3 0.11 -0.02 0.06 -0.04 1.99 2.10 1bxbB1 GLU 209 HG2 0.11 0.07 -0.17 -0.04 2.34 2.31 1bxbB1 GLU 209 HG3 0.08 0.00 -0.03 -0.04 2.34 2.35 1bxbB1 ARG 210 H 0.25 0.35 -0.30 -0.55 8.46 8.21 1bxbB1 ARG 210 HA 0.14 0.17 0.61 -0.75 4.34 4.50 1bxbB1 ARG 210 HB2 -0.09 0.01 0.04 -0.04 1.90 1.83 1bxbB1 ARG 210 HB3 0.11 0.02 0.16 -0.04 1.80 2.05 1bxbB1 ARG 210 HG2 0.13 -0.11 -0.00 -0.04 1.67 1.65 1bxbB1 ARG 210 HG3 0.11 -0.06 0.04 -0.04 1.67 1.72 1bxbB1 ARG 210 HD2 0.08 0.04 -0.09 -0.04 3.22 3.20 1bxbB1 ARG 210 HD3 0.07 -0.05 -0.03 -0.04 3.22 3.17 1bxbB1 PHE 211 H 0.39 0.45 -0.33 -0.55 8.34 8.31 1bxbB1 PHE 211 HA 0.34 0.20 1.07 -0.75 4.62 5.47 1bxbB1 PHE 211 HB2 -0.00 0.10 0.13 -0.04 3.15 3.33 1bxbB1 PHE 211 HB3 -0.02 -0.05 0.02 -0.04 3.06 2.98 1bxbB1 PHE 211 HD2 0.03 0.10 -0.06 -0.04 7.28 7.31 1bxbB1 PHE 211 HE2 -0.23 -0.08 -0.06 -0.04 7.38 6.97 1bxbB1 PHE 211 HZ -0.47 0.17 -0.05 -0.04 7.32 6.92 1bxbB1 GLY 212 H 0.11 0.62 0.40 -0.55 8.43 9.01 1bxbB1 GLY 212 HA2 -0.53 0.14 0.80 -0.51 4.01 3.91 1bxbB1 GLY 212 HA3 -1.92 0.04 0.35 -0.51 4.01 1.96 1bxbB1 LEU 213 H -0.26 0.70 0.48 -0.55 8.37 8.74 1bxbB1 LEU 213 HA 0.07 0.16 0.95 -0.75 4.35 4.78 1bxbB1 LEU 213 HB2 -0.02 0.12 0.17 -0.04 1.64 1.87 1bxbB1 LEU 213 HB3 0.06 -0.07 0.04 -0.04 1.64 1.63 1bxbB1 LEU 213 HG -0.02 0.04 -0.25 -0.04 1.64 1.37 1bxbB1 LEU 213 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 1bxbB1 LEU 213 HD23 0.10 0.00 0.01 -0.04 0.89 0.96 1bxbB1 ASN 214 H 0.17 0.84 0.00 -0.55 8.53 9.00 1bxbB1 ASN 214 HA 0.23 0.37 0.44 -0.75 4.76 5.05 1bxbB1 ASN 214 HB2 0.21 0.02 -0.23 -0.04 2.88 2.84 1bxbB1 ASN 214 HB3 0.21 -0.03 -0.24 -0.04 2.79 2.69 1bxbB1 ASN 214 HD21 0.30 -0.06 -0.22 -0.04 7.03 7.01 1bxbB1 ASN 214 HD22 0.20 -0.02 -0.18 -0.04 7.74 7.70 1bxbB1 PRO 215 HA 0.25 0.07 0.71 -0.51 4.44 4.97 1bxbB1 PRO 215 HB2 0.31 -0.01 -0.04 -0.04 2.28 2.49 1bxbB1 PRO 215 HB3 0.21 -0.06 0.06 -0.04 2.02 2.19 1bxbB1 PRO 215 HG2 -0.04 0.05 0.05 -0.04 2.03 2.05 1bxbB1 PRO 215 HG3 0.05 0.02 0.02 -0.04 2.03 2.08 1bxbB1 PRO 215 HD2 0.11 0.19 0.26 -0.04 3.68 4.19 1bxbB1 PRO 215 HD3 0.11 0.19 -0.30 -0.04 3.65 3.61 1bxbB1 GLU 216 H 0.17 0.21 0.19 -0.55 8.60 8.62 1bxbB1 GLU 216 HA -0.04 0.37 1.02 -0.75 4.29 4.88 1bxbB1 GLU 216 HB2 -0.29 0.12 -0.02 -0.04 2.09 1.86 1bxbB1 GLU 216 HB3 -0.81 -0.03 0.13 -0.04 1.99 1.24 1bxbB1 GLU 216 HG2 -0.36 -0.40 -0.25 -0.04 2.34 1.29 1bxbB1 GLU 216 HG3 -0.21 0.12 -0.07 -0.04 2.34 2.14 1bxbB1 PHE 217 H -0.31 0.68 0.24 -0.55 8.34 8.40 1bxbB1 PHE 217 HA -2.31 0.00 0.32 -0.75 4.62 1.88 1bxbB1 PHE 217 HB2 -0.40 0.10 0.24 -0.04 3.15 3.05 1bxbB1 PHE 217 HB3 -0.26 -0.07 0.16 -0.04 3.06 2.85 1bxbB1 PHE 217 HD2 -0.02 0.00 -0.18 -0.04 7.28 7.04 1bxbB1 PHE 217 HE2 0.03 0.01 -0.05 -0.04 7.38 7.34 1bxbB1 PHE 217 HZ -0.00 -0.03 0.06 -0.04 7.32 7.31 1bxbB1 ALA 218 H -0.08 0.15 -0.26 -0.55 8.40 7.67 1bxbB1 ALA 218 HA 0.07 0.02 0.06 -0.75 4.34 3.74 1bxbB1 ALA 218 HB3 0.01 0.03 -0.06 -0.04 1.41 1.35 1bxbB1 HIS 219 H -0.12 0.19 -0.29 -0.55 8.41 7.65 1bxbB1 HIS 219 HA 0.02 0.09 0.49 -0.75 4.63 4.47 1bxbB1 HIS 219 HB2 0.05 0.01 0.23 -0.04 3.26 3.52 1bxbB1 HIS 219 HB3 0.10 0.05 0.09 -0.04 3.20 3.39 1bxbB1 HIS 219 HD2 -0.01 -0.11 -0.11 -0.04 6.97 6.70 1bxbB1 HIS 219 HE1 -0.33 -0.02 -0.09 -0.04 7.75 7.26 1bxbB1 GLU 220 H 0.04 0.35 -0.01 -0.55 8.60 8.43 1bxbB1 GLU 220 HA 0.08 0.07 0.37 -0.75 4.29 4.05 1bxbB1 GLU 220 HB2 0.22 0.09 0.09 -0.04 2.09 2.45 1bxbB1 GLU 220 HB3 0.06 0.01 -0.23 -0.04 1.99 1.79 1bxbB1 GLU 220 HG2 0.17 -0.02 -0.12 -0.04 2.34 2.33 1bxbB1 GLU 220 HG3 0.09 -0.02 -0.05 -0.04 2.34 2.31 1bxbB1 THR 221 H -0.17 0.41 -0.22 -0.55 8.28 7.75 1bxbB1 THR 221 HA -0.09 0.13 0.36 -0.75 4.39 4.03 1bxbB1 THR 221 HB -0.08 0.03 -0.02 -0.04 4.32 4.21 1bxbB1 THR 221 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 1bxbB1 MET 222 H 0.00 0.54 -0.26 -0.55 8.47 8.21 1bxbB1 MET 222 HA -0.01 -0.02 0.41 -0.75 4.52 4.15 1bxbB1 MET 222 HB2 0.04 0.21 0.17 -0.04 2.15 2.53 1bxbB1 MET 222 HB3 0.02 -0.02 -0.06 -0.04 2.03 1.93 1bxbB1 MET 222 HG2 0.00 0.14 0.01 -0.04 2.63 2.74 1bxbB1 MET 222 HG3 0.04 0.27 0.11 -0.04 2.56 2.95 1bxbB1 MET 222 HE3 0.05 0.01 -0.04 -0.04 2.10 2.08 1bxbB1 ALA 223 H 0.02 0.34 -0.23 -0.55 8.40 7.98 1bxbB1 ALA 223 HA 0.01 0.14 0.78 -0.75 4.34 4.53 1bxbB1 ALA 223 HB3 0.03 0.00 0.11 -0.04 1.41 1.51 1bxbB1 GLY 224 H -0.01 0.36 -0.40 -0.55 8.43 7.83 1bxbB1 GLY 224 HA2 -0.01 0.01 0.34 -0.51 4.01 3.83 1bxbB1 GLY 224 HA3 -0.00 0.07 0.38 -0.51 4.01 3.95 1bxbB1 LEU 225 H -0.01 0.35 -0.16 -0.55 8.37 8.01 1bxbB1 LEU 225 HA -0.01 0.16 0.62 -0.75 4.35 4.36 1bxbB1 LEU 225 HB2 0.03 -0.03 -0.03 -0.04 1.64 1.56 1bxbB1 LEU 225 HB3 0.02 -0.11 0.05 -0.04 1.64 1.56 1bxbB1 LEU 225 HG 0.02 0.09 -0.17 -0.04 1.64 1.54 1bxbB1 LEU 225 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.90 1bxbB1 LEU 225 HD23 0.02 0.01 -0.06 -0.04 0.89 0.83 1bxbB1 ASN 226 H -0.04 0.17 0.08 -0.55 8.53 8.20 1bxbB1 ASN 226 HA -0.11 0.15 0.65 -0.75 4.76 4.70 1bxbB1 ASN 226 HB2 -0.23 0.14 0.07 -0.04 2.88 2.82 1bxbB1 ASN 226 HB3 -0.37 -0.02 0.19 -0.04 2.79 2.55 1bxbB1 ASN 226 HD21 -0.28 0.03 -0.00 -0.04 7.03 6.75 1bxbB1 ASN 226 HD22 -0.27 0.09 0.00 -0.04 7.74 7.52 1bxbB1 PHE 227 H -0.04 0.27 0.13 -0.55 8.34 8.16 1bxbB1 PHE 227 HA -0.10 0.04 0.33 -0.75 4.62 4.13 1bxbB1 PHE 227 HB2 -0.51 0.09 0.12 -0.04 3.15 2.81 1bxbB1 PHE 227 HB3 -0.30 0.02 0.08 -0.04 3.06 2.81 1bxbB1 PHE 227 HD2 0.05 -0.01 -0.06 -0.04 7.28 7.21 1bxbB1 PHE 227 HE2 0.09 0.01 -0.18 -0.04 7.38 7.26 1bxbB1 PHE 227 HZ 0.04 0.19 -0.35 -0.04 7.32 7.16 1bxbB1 VAL 228 H 0.02 0.09 -0.13 -0.55 8.24 7.66 1bxbB1 VAL 228 HA -0.05 0.13 0.37 -0.75 4.13 3.82 1bxbB1 VAL 228 HB 0.03 -0.06 0.06 -0.04 2.12 2.11 1bxbB1 VAL 228 HG13 0.10 0.05 -0.14 -0.04 0.97 0.93 1bxbB1 VAL 228 HG23 0.18 0.00 -0.03 -0.04 0.95 1.05 1bxbB1 HIS 229 H -0.06 0.07 -0.22 -0.55 8.41 7.65 1bxbB1 HIS 229 HA -0.03 0.12 0.39 -0.75 4.63 4.35 1bxbB1 HIS 229 HB2 -0.01 0.07 0.09 -0.04 3.26 3.36 1bxbB1 HIS 229 HB3 -0.02 0.04 -0.02 -0.04 3.20 3.16 1bxbB1 HIS 229 HD2 -0.00 0.02 0.02 -0.04 6.97 6.95 1bxbB1 HIS 229 HE1 -0.03 0.04 -0.03 -0.04 7.75 7.69 1bxbB1 ALA 230 H -0.03 0.31 -0.21 -0.55 8.40 7.93 1bxbB1 ALA 230 HA 0.00 0.05 0.48 -0.75 4.34 4.12 1bxbB1 ALA 230 HB3 -0.03 -0.00 0.09 -0.04 1.41 1.42 1bxbB1 VAL 231 H -0.33 0.60 -0.02 -0.55 8.24 7.94 1bxbB1 VAL 231 HA -0.21 0.02 0.52 -0.75 4.13 3.71 1bxbB1 VAL 231 HB -0.29 0.08 0.13 -0.04 2.12 2.00 1bxbB1 VAL 231 HG13 -0.18 0.02 -0.09 -0.04 0.97 0.68 1bxbB1 VAL 231 HG23 -0.95 0.01 0.01 -0.04 0.95 -0.02 1bxbB1 ALA 232 H -0.06 0.49 -0.16 -0.55 8.40 8.11 1bxbB1 ALA 232 HA -0.03 0.07 0.41 -0.75 4.34 4.04 1bxbB1 ALA 232 HB3 -0.01 0.03 0.12 -0.04 1.41 1.50 1bxbB1 GLN 233 H -0.02 0.36 -0.29 -0.55 8.47 7.97 1bxbB1 GLN 233 HA -0.00 0.07 0.39 -0.75 4.36 4.07 1bxbB1 GLN 233 HB2 0.00 0.03 0.10 -0.04 2.15 2.25 1bxbB1 GLN 233 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1bxbB1 GLN 233 HG2 0.02 0.02 -0.13 -0.04 2.40 2.27 1bxbB1 GLN 233 HG3 0.01 0.02 0.03 -0.04 2.39 2.41 1bxbB1 GLN 233 HE21 0.03 -0.05 -0.04 -0.04 6.97 6.88 1bxbB1 GLN 233 HE22 0.03 0.06 -0.04 -0.04 7.69 7.70 1bxbB1 ALA 234 H -0.03 0.44 -0.10 -0.55 8.40 8.16 1bxbB1 ALA 234 HA -0.01 0.03 0.49 -0.75 4.34 4.10 1bxbB1 ALA 234 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 1bxbB1 LEU 235 H -0.03 0.71 -0.05 -0.55 8.37 8.45 1bxbB1 LEU 235 HA 0.03 -0.04 0.43 -0.75 4.35 4.01 1bxbB1 LEU 235 HB2 -0.01 0.06 0.17 -0.04 1.64 1.82 1bxbB1 LEU 235 HB3 0.02 0.05 -0.01 -0.04 1.64 1.66 1bxbB1 LEU 235 HG -0.05 -0.04 0.02 -0.04 1.64 1.53 1bxbB1 LEU 235 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.74 1bxbB1 LEU 235 HD23 0.04 0.00 0.00 -0.04 0.89 0.90 1bxbB1 ASP 236 H 0.00 0.57 -0.08 -0.55 8.40 8.35 1bxbB1 ASP 236 HA 0.02 0.04 0.44 -0.75 4.63 4.37 1bxbB1 ASP 236 HB2 0.00 0.06 0.14 -0.04 2.71 2.88 1bxbB1 ASP 236 HB3 0.01 0.08 0.08 -0.04 2.70 2.82 1bxbB1 ALA 237 H 0.03 0.31 -0.43 -0.55 8.40 7.76 1bxbB1 ALA 237 HA 0.05 0.07 0.56 -0.75 4.34 4.27 1bxbB1 ALA 237 HB3 0.06 -0.02 0.12 -0.04 1.41 1.54 1bxbB1 GLY 238 H 0.05 0.40 -0.45 -0.55 8.43 7.88 1bxbB1 GLY 238 HA2 0.09 0.04 0.34 -0.51 4.01 3.97 1bxbB1 GLY 238 HA3 0.09 0.07 0.62 -0.51 4.01 4.29 1bxbB1 LYS 239 H 0.03 0.44 -0.02 -0.55 8.42 8.31 1bxbB1 LYS 239 HA -0.19 0.34 0.83 -0.75 4.32 4.54 1bxbB1 LYS 239 HB2 -0.06 -0.03 0.03 -0.04 1.87 1.76 1bxbB1 LYS 239 HB3 -0.23 -0.20 0.23 -0.04 1.79 1.54 1bxbB1 LYS 239 HG2 0.02 0.16 -0.32 -0.04 1.46 1.27 1bxbB1 LYS 239 HG3 -0.05 -0.10 -0.02 -0.04 1.46 1.25 1bxbB1 LYS 239 HD2 -0.29 0.06 0.27 -0.04 1.69 1.69 1bxbB1 LYS 239 HD3 -0.04 0.15 -0.12 -0.04 1.68 1.63 1bxbB1 LYS 239 HE2 0.10 -0.03 -0.03 -0.04 2.99 2.98 1bxbB1 LYS 239 HE3 0.01 -0.14 0.01 -0.04 2.99 2.83 1bxbB1 LEU 240 H 0.09 0.16 -0.14 -0.55 8.37 7.93 1bxbB1 LEU 240 HA 0.04 0.06 0.87 -0.75 4.35 4.57 1bxbB1 LEU 240 HB2 -0.01 -0.08 -0.02 -0.04 1.64 1.49 1bxbB1 LEU 240 HB3 0.10 0.06 0.12 -0.04 1.64 1.88 1bxbB1 LEU 240 HG -0.18 0.05 -0.21 -0.04 1.64 1.26 1bxbB1 LEU 240 HD13 -0.09 -0.02 0.05 -0.04 0.93 0.84 1bxbB1 LEU 240 HD23 -0.48 -0.01 -0.06 -0.04 0.89 0.30 1bxbB1 PHE 241 H 0.23 0.39 0.29 -0.55 8.34 8.70 1bxbB1 PHE 241 HA 0.17 0.17 0.55 -0.75 4.62 4.76 1bxbB1 PHE 241 HB2 0.15 -0.01 -0.05 -0.04 3.15 3.19 1bxbB1 PHE 241 HB3 0.13 -0.03 -0.14 -0.04 3.06 2.99 1bxbB1 PHE 241 HD2 0.11 -0.00 -0.54 -0.04 7.28 6.81 1bxbB1 PHE 241 HE2 0.09 0.10 -0.34 -0.04 7.38 7.18 1bxbB1 PHE 241 HZ 0.09 0.16 -0.14 -0.04 7.32 7.39 1bxbB1 HIS 242 H 0.31 0.40 0.23 -0.55 8.41 8.80 1bxbB1 HIS 242 HA 0.27 0.16 0.50 -0.75 4.63 4.81 1bxbB1 HIS 242 HB2 0.19 0.10 -0.40 -0.04 3.26 3.11 1bxbB1 HIS 242 HB3 0.17 -0.10 -0.13 -0.04 3.20 3.11 1bxbB1 HIS 242 HD2 0.08 0.12 -0.01 -0.04 6.97 7.12 1bxbB1 HIS 242 HE1 0.13 -0.12 -0.19 -0.04 7.75 7.53 1bxbB1 ILE 243 H -0.36 0.35 0.12 -0.55 8.25 7.81 1bxbB1 ILE 243 HA 0.11 0.15 0.59 -0.75 4.18 4.27 1bxbB1 ILE 243 HB -0.18 0.07 -0.18 -0.04 1.89 1.56 1bxbB1 ILE 243 HG12 0.13 -0.08 -0.19 -0.04 1.49 1.31 1bxbB1 ILE 243 HG13 0.21 0.12 0.12 -0.04 1.21 1.62 1bxbB1 ILE 243 HG23 -0.12 0.03 -0.04 -0.04 0.93 0.76 1bxbB1 ILE 243 HD13 0.04 -0.02 -0.07 -0.04 0.88 0.78 1bxbB1 ASP 244 H 0.12 0.70 0.22 -0.55 8.40 8.89 1bxbB1 ASP 244 HA -0.09 0.32 1.04 -0.75 4.63 5.15 1bxbB1 ASP 244 HB2 -0.01 -0.05 0.13 -0.04 2.71 2.74 1bxbB1 ASP 244 HB3 -0.07 -0.05 -0.03 -0.04 2.70 2.51 1bxbB1 LEU 245 H -0.30 0.99 0.42 -0.55 8.37 8.93 1bxbB1 LEU 245 HA -0.01 -0.00 0.77 -0.75 4.35 4.35 1bxbB1 LEU 245 HB2 -0.68 0.05 -0.00 -0.04 1.64 0.97 1bxbB1 LEU 245 HB3 -0.62 -0.03 -0.02 -0.04 1.64 0.92 1bxbB1 LEU 245 HG -0.34 0.08 -0.19 -0.04 1.64 1.15 1bxbB1 LEU 245 HD13 -0.60 0.03 -0.10 -0.04 0.93 0.22 1bxbB1 LEU 245 HD23 0.03 -0.00 -0.19 -0.04 0.89 0.69 1bxbB1 ASN 246 H 0.07 0.24 0.28 -0.55 8.53 8.57 1bxbB1 ASN 246 HA 0.15 0.12 0.27 -0.75 4.76 4.54 1bxbB1 ASN 246 HB2 0.01 0.04 0.09 -0.04 2.88 2.99 1bxbB1 ASN 246 HB3 0.03 0.20 -0.16 -0.04 2.79 2.82 1bxbB1 ASN 246 HD21 -0.10 -0.19 -0.08 -0.04 7.03 6.62 1bxbB1 ASN 246 HD22 -0.04 0.55 0.03 -0.04 7.74 8.24 1bxbB1 ASP 247 H -0.03 0.52 0.04 -0.55 8.40 8.38 1bxbB1 ASP 247 HA -0.30 0.18 0.78 -0.75 4.63 4.54 1bxbB1 ASP 247 HB2 -0.23 0.06 -0.19 -0.04 2.71 2.31 1bxbB1 ASP 247 HB3 -0.12 0.07 -0.12 -0.04 2.70 2.50 1bxbB1 GLN 248 H 0.02 0.20 0.04 -0.55 8.47 8.18 1bxbB1 GLN 248 HA -0.04 0.06 0.71 -0.75 4.36 4.34 1bxbB1 GLN 248 HB2 0.05 0.01 -0.42 -0.04 2.15 1.75 1bxbB1 GLN 248 HB3 0.17 -0.06 -0.24 -0.04 2.02 1.86 1bxbB1 GLN 248 HG2 0.01 0.08 -0.16 -0.04 2.40 2.28 1bxbB1 GLN 248 HG3 -0.01 0.14 -0.58 -0.04 2.39 1.89 1bxbB1 GLN 248 HE21 -0.25 0.40 -0.05 -0.04 6.97 7.04 1bxbB1 GLN 248 HE22 -0.11 0.31 -0.08 -0.04 7.69 7.76 1bxbB1 ARG 249 H -0.08 0.18 0.11 -0.55 8.46 8.12 1bxbB1 ARG 249 HA -0.01 0.07 0.80 -0.75 4.34 4.46 1bxbB1 ARG 249 HB2 -0.08 0.02 0.07 -0.04 1.90 1.87 1bxbB1 ARG 249 HB3 -0.03 0.11 -0.01 -0.04 1.80 1.83 1bxbB1 ARG 249 HG2 -0.02 0.00 0.02 -0.04 1.67 1.63 1bxbB1 ARG 249 HG3 -0.04 -0.09 -0.03 -0.04 1.67 1.48 1bxbB1 ARG 249 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1bxbB1 ARG 249 HD3 -0.02 0.06 -0.01 -0.04 3.22 3.20 1bxbB1 MET 250 H -0.01 0.05 0.06 -0.55 8.47 8.03 1bxbB1 MET 250 HA -0.02 0.13 0.13 -0.75 4.52 4.00 1bxbB1 MET 250 HB2 -0.00 -0.04 0.11 -0.04 2.15 2.17 1bxbB1 MET 250 HB3 -0.01 0.07 0.11 -0.04 2.03 2.16 1bxbB1 MET 250 HG2 -0.01 0.11 0.11 -0.04 2.63 2.79 1bxbB1 MET 250 HG3 0.00 -0.10 0.10 -0.04 2.56 2.52 1bxbB1 MET 250 HE3 -0.02 -0.01 -0.02 -0.04 2.10 2.01 1bxbB1 SER 251 H -0.01 0.29 0.32 -0.55 8.46 8.51 1bxbB1 SER 251 HA 0.01 0.24 0.47 -0.75 4.49 4.46 1bxbB1 SER 251 HB2 0.00 0.10 -0.35 -0.04 3.95 3.66 1bxbB1 SER 251 HB3 0.01 -0.03 0.13 -0.04 3.93 4.00 1bxbB1 ARG 252 H -0.03 0.24 0.11 -0.55 8.46 8.23 1bxbB1 ARG 252 HA 0.07 0.06 0.40 -0.75 4.34 4.12 1bxbB1 ARG 252 HB2 0.15 -0.17 0.18 -0.04 1.90 2.02 1bxbB1 ARG 252 HB3 0.01 0.15 -0.06 -0.04 1.80 1.86 1bxbB1 ARG 252 HG2 -0.35 0.12 -0.33 -0.04 1.67 1.08 1bxbB1 ARG 252 HG3 -0.56 -0.10 -0.07 -0.04 1.67 0.90 1bxbB1 ARG 252 HD2 -0.07 0.27 -0.44 -0.04 3.22 2.94 1bxbB1 ARG 252 HD3 -0.15 0.12 -0.13 -0.04 3.22 3.02 1bxbB1 PHE 253 H 0.39 0.09 0.10 -0.55 8.34 8.36 1bxbB1 PHE 253 HA 0.05 0.03 0.30 -0.75 4.62 4.25 1bxbB1 PHE 253 HB2 0.07 0.04 0.01 -0.04 3.15 3.23 1bxbB1 PHE 253 HB3 0.06 -0.00 0.09 -0.04 3.06 3.17 1bxbB1 PHE 253 HD2 0.06 0.09 -0.14 -0.04 7.28 7.25 1bxbB1 PHE 253 HE2 0.04 0.02 -0.06 -0.04 7.38 7.35 1bxbB1 PHE 253 HZ 0.03 -0.01 -0.05 -0.04 7.32 7.25 1bxbB1 ASP 254 H 0.16 0.12 0.11 -0.55 8.40 8.25 1bxbB1 ASP 254 HA -0.02 0.01 0.46 -0.75 4.63 4.33 1bxbB1 ASP 254 HB2 0.09 0.09 0.12 -0.04 2.71 2.96 1bxbB1 ASP 254 HB3 0.11 0.02 0.10 -0.04 2.70 2.89 1bxbB1 GLN 255 H -0.12 0.06 0.26 -0.55 8.47 8.12 1bxbB1 GLN 255 HA 0.05 0.18 0.55 -0.75 4.36 4.39 1bxbB1 GLN 255 HB2 -0.13 -0.09 0.17 -0.04 2.15 2.05 1bxbB1 GLN 255 HB3 -0.08 -0.02 -0.01 -0.04 2.02 1.88 1bxbB1 GLN 255 HG2 -0.65 0.03 -0.06 -0.04 2.40 1.68 1bxbB1 GLN 255 HG3 -0.59 0.25 0.04 -0.04 2.39 2.05 1bxbB1 GLN 255 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.84 1bxbB1 GLN 255 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.64 1bxbB1 ASP 256 H -0.04 -0.03 0.04 -0.55 8.40 7.83 1bxbB1 ASP 256 HA -0.06 -0.00 0.38 -0.75 4.63 4.20 1bxbB1 ASP 256 HB2 -0.35 0.17 -0.32 -0.04 2.71 2.17 1bxbB1 ASP 256 HB3 -0.31 -0.17 0.26 -0.04 2.70 2.44 1bxbB1 LEU 257 H -0.05 0.35 -0.01 -0.55 8.37 8.11 1bxbB1 LEU 257 HA -0.06 0.22 0.46 -0.75 4.35 4.22 1bxbB1 LEU 257 HB2 -0.05 -0.23 -0.26 -0.04 1.64 1.06 1bxbB1 LEU 257 HB3 -0.03 0.04 -0.07 -0.04 1.64 1.54 1bxbB1 LEU 257 HG -0.06 -0.04 -0.20 -0.04 1.64 1.30 1bxbB1 LEU 257 HD13 -0.05 -0.03 -0.23 -0.04 0.93 0.57 1bxbB1 LEU 257 HD23 -0.02 0.05 -0.08 -0.04 0.89 0.80 1bxbB1 ARG 258 H 0.10 0.13 0.09 -0.55 8.46 8.22 1bxbB1 ARG 258 HA 0.22 0.09 0.39 -0.75 4.34 4.28 1bxbB1 ARG 258 HB2 0.21 0.00 0.11 -0.04 1.90 2.17 1bxbB1 ARG 258 HB3 0.01 -0.05 -0.04 -0.04 1.80 1.69 1bxbB1 ARG 258 HG2 -0.17 0.00 -0.05 -0.04 1.67 1.41 1bxbB1 ARG 258 HG3 -0.17 0.10 0.05 -0.04 1.67 1.62 1bxbB1 ARG 258 HD2 -0.09 0.09 -0.20 -0.04 3.22 2.98 1bxbB1 ARG 258 HD3 -0.12 -0.02 -0.07 -0.04 3.22 2.97 1bxbB1 PHE 259 H 0.07 0.18 0.08 -0.55 8.34 8.12 1bxbB1 PHE 259 HA -0.14 -0.11 0.19 -0.75 4.62 3.81 1bxbB1 PHE 259 HB2 0.16 0.05 -0.10 -0.04 3.15 3.21 1bxbB1 PHE 259 HB3 -0.11 0.09 0.09 -0.04 3.06 3.09 1bxbB1 PHE 259 HD2 -0.04 0.04 -0.06 -0.04 7.28 7.19 1bxbB1 PHE 259 HE2 0.03 0.00 -0.06 -0.04 7.38 7.31 1bxbB1 PHE 259 HZ 0.03 0.07 -0.02 -0.04 7.32 7.36 1bxbB1 GLY 260 H -0.70 0.07 0.02 -0.55 8.43 7.28 1bxbB1 GLY 260 HA2 -0.64 -0.06 0.17 -0.51 4.01 2.98 1bxbB1 GLY 260 HA3 -0.62 0.22 0.26 -0.51 4.01 3.36 1bxbB1 SER 261 H -0.22 0.25 -0.35 -0.55 8.46 7.59 1bxbB1 SER 261 HA -0.13 0.21 0.20 -0.75 4.49 4.02 1bxbB1 SER 261 HB2 -0.06 0.01 -0.04 -0.04 3.95 3.82 1bxbB1 SER 261 HB3 -0.07 0.06 -0.18 -0.04 3.93 3.70 1bxbB1 GLU 262 H -0.16 -0.14 -0.12 -0.55 8.60 7.63 1bxbB1 GLU 262 HA -0.07 0.32 0.94 -0.75 4.29 4.73 1bxbB1 GLU 262 HB2 -0.07 -0.21 -0.02 -0.04 2.09 1.75 1bxbB1 GLU 262 HB3 -0.03 0.07 -0.21 -0.04 1.99 1.77 1bxbB1 GLU 262 HG2 -0.05 0.00 -0.21 -0.04 2.34 2.04 1bxbB1 GLU 262 HG3 -0.03 -0.05 -0.17 -0.04 2.34 2.04 1bxbB1 ASN 263 H -0.15 -0.03 -0.03 -0.55 8.53 7.78 1bxbB1 ASN 263 HA -0.02 0.27 0.90 -0.75 4.76 5.16 1bxbB1 ASN 263 HB2 0.03 -0.04 0.23 -0.04 2.88 3.05 1bxbB1 ASN 263 HB3 0.14 -0.10 0.19 -0.04 2.79 2.97 1bxbB1 ASN 263 HD21 0.11 0.31 0.14 -0.04 7.03 7.56 1bxbB1 ASN 263 HD22 0.22 -0.18 0.11 -0.04 7.74 7.86 1bxbB1 LEU 264 H -0.09 0.37 -0.21 -0.55 8.37 7.89 1bxbB1 LEU 264 HA -0.20 0.11 0.21 -0.75 4.35 3.72 1bxbB1 LEU 264 HB2 -0.11 -0.01 0.07 -0.04 1.64 1.54 1bxbB1 LEU 264 HB3 -0.16 0.05 -0.18 -0.04 1.64 1.31 1bxbB1 LEU 264 HG -0.14 0.08 -0.03 -0.04 1.64 1.51 1bxbB1 LEU 264 HD13 -0.14 0.02 -0.05 -0.04 0.93 0.73 1bxbB1 LEU 264 HD23 -0.20 -0.01 0.02 -0.04 0.89 0.66 1bxbB1 LYS 265 H -0.05 0.13 -0.08 -0.55 8.42 7.87 1bxbB1 LYS 265 HA -0.11 0.17 0.51 -0.75 4.32 4.13 1bxbB1 LYS 265 HB2 -0.01 0.04 0.09 -0.04 1.87 1.95 1bxbB1 LYS 265 HB3 0.08 -0.03 -0.01 -0.04 1.79 1.78 1bxbB1 LYS 265 HG2 0.21 -0.00 -0.00 -0.04 1.46 1.63 1bxbB1 LYS 265 HG3 0.02 0.06 -0.01 -0.04 1.46 1.49 1bxbB1 LYS 265 HD2 0.08 -0.00 -0.03 -0.04 1.69 1.71 1bxbB1 LYS 265 HD3 0.21 -0.03 -0.09 -0.04 1.68 1.73 1bxbB1 LYS 265 HE2 0.29 0.01 -0.02 -0.04 2.99 3.23 1bxbB1 LYS 265 HE3 0.10 0.03 -0.02 -0.04 2.99 3.07 1bxbB1 ALA 266 H 0.09 0.10 -0.22 -0.55 8.40 7.82 1bxbB1 ALA 266 HA 0.26 0.08 0.52 -0.75 4.34 4.44 1bxbB1 ALA 266 HB3 0.27 0.01 0.10 -0.04 1.41 1.75 1bxbB1 ALA 267 H -0.01 0.52 -0.06 -0.55 8.40 8.30 1bxbB1 ALA 267 HA 0.08 -0.01 0.48 -0.75 4.34 4.13 1bxbB1 ALA 267 HB3 -0.50 0.04 0.08 -0.04 1.41 0.98 1bxbB1 PHE 268 H 0.02 0.51 -0.20 -0.55 8.34 8.12 1bxbB1 PHE 268 HA -0.22 0.06 0.41 -0.75 4.62 4.12 1bxbB1 PHE 268 HB2 -0.31 0.06 0.15 -0.04 3.15 3.02 1bxbB1 PHE 268 HB3 -0.54 0.13 0.24 -0.04 3.06 2.85 1bxbB1 PHE 268 HD2 -0.97 -0.01 0.02 -0.04 7.28 6.28 1bxbB1 PHE 268 HE2 -0.57 -0.03 -0.17 -0.04 7.38 6.57 1bxbB1 PHE 268 HZ -0.31 0.05 -0.12 -0.04 7.32 6.90 1bxbB1 PHE 269 H 0.01 0.40 -0.16 -0.55 8.34 8.03 1bxbB1 PHE 269 HA -0.24 0.12 0.40 -0.75 4.62 4.14 1bxbB1 PHE 269 HB2 0.05 0.01 0.14 -0.04 3.15 3.30 1bxbB1 PHE 269 HB3 0.00 -0.03 0.05 -0.04 3.06 3.03 1bxbB1 PHE 269 HD2 -0.05 -0.00 -0.01 -0.04 7.28 7.18 1bxbB1 PHE 269 HE2 -0.07 -0.00 -0.03 -0.04 7.38 7.23 1bxbB1 PHE 269 HZ -0.10 -0.01 -0.02 -0.04 7.32 7.14 1bxbB1 LEU 270 H 0.17 0.43 -0.25 -0.55 8.37 8.17 1bxbB1 LEU 270 HA 0.14 0.02 0.59 -0.75 4.35 4.34 1bxbB1 LEU 270 HB2 0.37 -0.07 0.09 -0.04 1.64 1.99 1bxbB1 LEU 270 HB3 0.30 0.12 0.20 -0.04 1.64 2.22 1bxbB1 LEU 270 HG 0.23 0.08 -0.29 -0.04 1.64 1.61 1bxbB1 LEU 270 HD13 0.14 -0.02 -0.03 -0.04 0.93 0.97 1bxbB1 LEU 270 HD23 0.62 -0.02 -0.04 -0.04 0.89 1.40 1bxbB1 VAL 271 H 0.06 0.62 -0.02 -0.55 8.24 8.34 1bxbB1 VAL 271 HA -0.04 0.02 0.38 -0.75 4.13 3.74 1bxbB1 VAL 271 HB -0.15 0.13 0.10 -0.04 2.12 2.16 1bxbB1 VAL 271 HG13 -0.37 0.01 -0.12 -0.04 0.97 0.45 1bxbB1 VAL 271 HG23 -0.19 0.02 0.05 -0.04 0.95 0.79 1bxbB1 ASP 272 H -0.16 0.42 -0.24 -0.55 8.40 7.87 1bxbB1 ASP 272 HA -0.10 0.05 0.28 -0.75 4.63 4.11 1bxbB1 ASP 272 HB2 -0.42 0.04 0.11 -0.04 2.71 2.40 1bxbB1 ASP 272 HB3 -0.08 0.01 0.15 -0.04 2.70 2.73 1bxbB1 LEU 273 H 0.03 0.35 -0.37 -0.55 8.37 7.83 1bxbB1 LEU 273 HA 0.03 0.03 0.29 -0.75 4.35 3.94 1bxbB1 LEU 273 HB2 0.05 -0.00 0.13 -0.04 1.64 1.78 1bxbB1 LEU 273 HB3 0.04 0.07 0.22 -0.04 1.64 1.93 1bxbB1 LEU 273 HG -0.01 0.04 -0.31 -0.04 1.64 1.32 1bxbB1 LEU 273 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.89 1bxbB1 LEU 273 HD23 -0.02 -0.05 -0.05 -0.04 0.89 0.73 1bxbB1 LEU 274 H 0.04 0.57 -0.04 -0.55 8.37 8.39 1bxbB1 LEU 274 HA 0.04 0.00 0.45 -0.75 4.35 4.09 1bxbB1 LEU 274 HB2 0.13 0.08 0.11 -0.04 1.64 1.92 1bxbB1 LEU 274 HB3 0.19 0.04 -0.03 -0.04 1.64 1.79 1bxbB1 LEU 274 HG 0.05 0.14 -0.01 -0.04 1.64 1.78 1bxbB1 LEU 274 HD13 0.12 -0.02 -0.10 -0.04 0.93 0.89 1bxbB1 LEU 274 HD23 -0.22 -0.02 -0.07 -0.04 0.89 0.54 1bxbB1 GLU 275 H 0.05 0.60 -0.14 -0.55 8.60 8.56 1bxbB1 GLU 275 HA 0.09 0.08 0.24 -0.75 4.29 3.95 1bxbB1 GLU 275 HB2 0.01 0.08 0.15 -0.04 2.09 2.30 1bxbB1 GLU 275 HB3 0.04 -0.03 0.05 -0.04 1.99 2.01 1bxbB1 GLU 275 HG2 0.06 0.07 0.09 -0.04 2.34 2.52 1bxbB1 GLU 275 HG3 0.03 -0.07 0.01 -0.04 2.34 2.28 1bxbB1 SER 276 H 0.03 0.49 -0.13 -0.55 8.46 8.31 1bxbB1 SER 276 HA 0.03 0.10 0.40 -0.75 4.49 4.26 1bxbB1 SER 276 HB2 0.02 -0.06 0.12 -0.04 3.95 3.99 1bxbB1 SER 276 HB3 0.02 -0.04 0.08 -0.04 3.93 3.94 1bxbB1 SER 277 H 0.06 0.26 -0.56 -0.55 8.46 7.67 1bxbB1 SER 277 HA 0.04 0.11 0.71 -0.75 4.49 4.59 1bxbB1 SER 277 HB2 0.07 0.05 0.10 -0.04 3.95 4.13 1bxbB1 SER 277 HB3 0.06 -0.07 0.05 -0.04 3.93 3.92 1bxbB1 GLY 278 H 0.06 0.29 -0.24 -0.55 8.43 8.00 1bxbB1 GLY 278 HA2 0.03 0.06 0.28 -0.51 4.01 3.87 1bxbB1 GLY 278 HA3 0.03 0.02 0.40 -0.51 4.01 3.95 1bxbB1 TYR 279 H 0.18 0.27 -0.09 -0.55 8.29 8.10 1bxbB1 TYR 279 HA 0.02 0.04 0.60 -0.75 4.56 4.46 1bxbB1 TYR 279 HB2 0.02 -0.03 0.07 -0.04 3.06 3.08 1bxbB1 TYR 279 HB3 0.02 0.05 0.08 -0.04 2.98 3.09 1bxbB1 TYR 279 HD2 0.02 0.05 -0.09 -0.04 7.15 7.08 1bxbB1 TYR 279 HE2 -0.01 0.16 -0.34 -0.04 6.85 6.61 1bxbB1 GLN 280 H -0.37 0.08 0.14 -0.55 8.47 7.78 1bxbB1 GLN 280 HA -0.30 0.23 0.76 -0.75 4.36 4.30 1bxbB1 GLN 280 HB2 -0.17 -0.02 -0.00 -0.04 2.15 1.91 1bxbB1 GLN 280 HB3 -0.18 -0.03 0.09 -0.04 2.02 1.86 1bxbB1 GLN 280 HG2 -0.09 0.21 -0.32 -0.04 2.40 2.16 1bxbB1 GLN 280 HG3 -0.07 -0.04 -0.01 -0.04 2.39 2.23 1bxbB1 GLN 280 HE21 -0.07 -0.05 -0.01 -0.04 6.97 6.80 1bxbB1 GLN 280 HE22 -0.07 -0.02 -0.01 -0.04 7.69 7.55 1bxbB1 GLY 281 H -1.71 -0.06 -0.08 -0.55 8.43 6.03 1bxbB1 GLY 281 HA2 -0.27 0.12 0.50 -0.51 4.01 3.85 1bxbB1 GLY 281 HA3 -0.32 0.04 0.25 -0.51 4.01 3.47 1bxbB1 PRO 282 HA -0.19 0.27 0.52 -0.51 4.44 4.52 1bxbB1 PRO 282 HB2 -0.17 -0.15 -0.09 -0.04 2.28 1.83 1bxbB1 PRO 282 HB3 0.01 0.03 -0.04 -0.04 2.02 1.98 1bxbB1 PRO 282 HG2 0.24 -0.05 0.01 -0.04 2.03 2.19 1bxbB1 PRO 282 HG3 0.07 0.09 0.03 -0.04 2.03 2.17 1bxbB1 PRO 282 HD2 0.12 0.07 0.21 -0.04 3.68 4.04 1bxbB1 PRO 282 HD3 -0.01 0.18 0.20 -0.04 3.65 3.98 1bxbB1 ARG 283 H -0.22 0.78 0.18 -0.55 8.46 8.65 1bxbB1 ARG 283 HA -0.22 0.10 0.83 -0.75 4.34 4.30 1bxbB1 ARG 283 HB2 -0.33 0.10 0.07 -0.04 1.90 1.70 1bxbB1 ARG 283 HB3 -0.52 -0.13 0.06 -0.04 1.80 1.17 1bxbB1 ARG 283 HG2 -0.57 -0.05 -0.04 -0.04 1.67 0.97 1bxbB1 ARG 283 HG3 -0.10 -0.08 -0.04 -0.04 1.67 1.40 1bxbB1 ARG 283 HD2 0.01 0.07 -0.43 -0.04 3.22 2.83 1bxbB1 ARG 283 HD3 -0.31 0.22 -0.04 -0.04 3.22 3.05 1bxbB1 HIS 284 H -0.29 0.51 0.08 -0.55 8.41 8.17 1bxbB1 HIS 284 HA -0.38 0.16 0.88 -0.75 4.63 4.53 1bxbB1 HIS 284 HB2 -0.14 0.03 -0.07 -0.04 3.26 3.05 1bxbB1 HIS 284 HB3 -0.16 0.11 0.13 -0.04 3.20 3.24 1bxbB1 HIS 284 HD2 -0.17 0.19 -0.51 -0.04 6.97 6.43 1bxbB1 HIS 284 HE1 0.41 -0.03 -0.15 -0.04 7.75 7.94 1bxbB1 PHE 285 H -0.58 0.61 0.23 -0.55 8.34 8.05 1bxbB1 PHE 285 HA -0.35 0.31 0.94 -0.75 4.62 4.77 1bxbB1 PHE 285 HB2 -0.94 0.04 0.30 -0.04 3.15 2.50 1bxbB1 PHE 285 HB3 -0.26 -0.05 0.12 -0.04 3.06 2.84 1bxbB1 PHE 285 HD2 -0.79 0.06 0.00 -0.04 7.28 6.52 1bxbB1 PHE 285 HE2 -0.78 -0.01 -0.07 -0.04 7.38 6.47 1bxbB1 PHE 285 HZ -0.60 0.06 -0.13 -0.04 7.32 6.60 1bxbB1 ASP 286 H -0.40 0.20 -0.08 -0.55 8.40 7.58 1bxbB1 ASP 286 HA -0.27 0.03 0.62 -0.75 4.63 4.25 1bxbB1 ASP 286 HB2 -0.23 0.01 -0.02 -0.04 2.71 2.42 1bxbB1 ASP 286 HB3 -0.09 -0.06 0.07 -0.04 2.70 2.58 1bxbB1 ALA 287 H 0.10 0.48 0.09 -0.55 8.40 8.52 1bxbB1 ALA 287 HA -0.03 0.06 0.63 -0.75 4.34 4.25 1bxbB1 ALA 287 HB3 0.25 0.04 -0.31 -0.04 1.41 1.35 1bxbB1 HIS 288 H -0.53 0.64 0.24 -0.55 8.41 8.21 1bxbB1 HIS 288 HA -0.71 0.10 0.59 -0.75 4.63 3.85 1bxbB1 HIS 288 HB2 -0.23 0.02 0.19 -0.04 3.26 3.21 1bxbB1 HIS 288 HB3 -0.08 0.04 -0.07 -0.04 3.20 3.04 1bxbB1 HIS 288 HD2 0.05 -0.07 -0.13 -0.04 6.97 6.77 1bxbB1 HIS 288 HE1 0.00 -0.09 -0.07 -0.04 7.75 7.55 1bxbB1 ALA 289 H -0.62 0.16 0.11 -0.55 8.40 7.51 1bxbB1 ALA 289 HA -0.49 -0.02 0.56 -0.75 4.34 3.65 1bxbB1 ALA 289 HB3 -0.24 0.01 0.02 -0.04 1.41 1.17 1bxbB1 LEU 290 H -0.05 0.04 0.14 -0.55 8.37 7.95 1bxbB1 LEU 290 HA 0.04 0.13 0.50 -0.75 4.35 4.26 1bxbB1 LEU 290 HB2 -0.00 -0.02 0.09 -0.04 1.64 1.67 1bxbB1 LEU 290 HB3 0.01 -0.04 0.08 -0.04 1.64 1.65 1bxbB1 LEU 290 HG 0.00 -0.01 0.10 -0.04 1.64 1.69 1bxbB1 LEU 290 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 1bxbB1 LEU 290 HD23 0.02 0.02 0.02 -0.04 0.89 0.92 1bxbB1 ARG 291 H 0.04 0.16 0.13 -0.55 8.46 8.23 1bxbB1 ARG 291 HA -0.03 0.15 0.37 -0.75 4.34 4.07 1bxbB1 ARG 291 HB2 0.01 0.01 0.09 -0.04 1.90 1.96 1bxbB1 ARG 291 HB3 0.01 -0.05 0.03 -0.04 1.80 1.76 1bxbB1 ARG 291 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.63 1bxbB1 ARG 291 HG3 -0.03 0.06 0.17 -0.04 1.67 1.82 1bxbB1 ARG 291 HD2 -0.01 -0.04 -0.11 -0.04 3.22 3.03 1bxbB1 ARG 291 HD3 0.01 -0.11 -0.05 -0.04 3.22 3.03 1bxbB1 THR 292 H -0.00 -0.06 -0.62 -0.55 8.28 7.05 1bxbB1 THR 292 HA -0.01 0.17 0.48 -0.75 4.39 4.28 1bxbB1 THR 292 HB -0.00 0.01 0.10 -0.04 4.32 4.39 1bxbB1 THR 292 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 1bxbB1 GLU 293 H -0.03 0.36 -0.50 -0.55 8.60 7.89 1bxbB1 GLU 293 HA -0.02 0.05 0.56 -0.75 4.29 4.14 1bxbB1 GLU 293 HB2 -0.07 0.17 -0.01 -0.04 2.09 2.14 1bxbB1 GLU 293 HB3 -0.05 -0.12 0.01 -0.04 1.99 1.80 1bxbB1 GLU 293 HG2 -0.02 -0.05 -0.07 -0.04 2.34 2.16 1bxbB1 GLU 293 HG3 -0.02 -0.05 -0.03 -0.04 2.34 2.20 1bxbB1 ASP 294 H -0.01 0.04 0.16 -0.55 8.40 8.04 1bxbB1 ASP 294 HA -0.03 0.35 0.85 -0.75 4.63 5.06 1bxbB1 ASP 294 HB2 0.01 -0.09 0.25 -0.04 2.71 2.84 1bxbB1 ASP 294 HB3 -0.00 0.15 0.15 -0.04 2.70 2.96 1bxbB1 GLU 295 H 0.01 0.20 0.17 -0.55 8.60 8.43 1bxbB1 GLU 295 HA -0.14 0.17 0.22 -0.75 4.29 3.79 1bxbB1 GLU 295 HB2 0.05 0.04 0.15 -0.04 2.09 2.29 1bxbB1 GLU 295 HB3 0.13 -0.01 0.08 -0.04 1.99 2.15 1bxbB1 GLU 295 HG2 0.10 -0.05 0.03 -0.04 2.34 2.38 1bxbB1 GLU 295 HG3 0.08 0.09 0.04 -0.04 2.34 2.51 1bxbB1 GLU 296 H 0.05 0.08 -0.11 -0.55 8.60 8.07 1bxbB1 GLU 296 HA 0.23 0.13 0.49 -0.75 4.29 4.39 1bxbB1 GLU 296 HB2 0.05 -0.03 0.04 -0.04 2.09 2.10 1bxbB1 GLU 296 HB3 0.09 0.07 0.03 -0.04 1.99 2.14 1bxbB1 GLU 296 HG2 0.08 0.08 0.03 -0.04 2.34 2.50 1bxbB1 GLU 296 HG3 0.14 0.01 0.04 -0.04 2.34 2.49 1bxbB1 GLY 297 H -0.01 0.11 -0.32 -0.55 8.43 7.66 1bxbB1 GLY 297 HA2 0.01 0.06 0.41 -0.51 4.01 3.98 1bxbB1 GLY 297 HA3 -0.02 0.05 0.29 -0.51 4.01 3.81 1bxbB1 VAL 298 H -0.21 0.33 -0.30 -0.55 8.24 7.51 1bxbB1 VAL 298 HA -0.19 -0.02 0.43 -0.75 4.13 3.59 1bxbB1 VAL 298 HB -0.85 0.23 0.21 -0.04 2.12 1.68 1bxbB1 VAL 298 HG13 -0.90 0.01 -0.02 -0.04 0.97 0.02 1bxbB1 VAL 298 HG23 -0.28 0.04 -0.02 -0.04 0.95 0.65 1bxbB1 TRP 299 H -0.37 0.38 -0.10 -0.55 7.97 7.33 1bxbB1 TRP 299 HA -0.04 0.04 0.51 -0.75 4.62 4.38 1bxbB1 TRP 299 HB2 -0.01 0.07 0.15 -0.04 3.23 3.41 1bxbB1 TRP 299 HB3 -0.05 0.03 0.11 -0.04 3.23 3.29 1bxbB1 TRP 299 HD1 0.03 -0.06 -0.01 -0.04 7.22 7.14 1bxbB1 TRP 299 HE1 0.10 -0.06 -0.04 -0.04 10.20 10.16 1bxbB1 TRP 299 HE3 -0.15 -0.01 -0.03 -0.04 7.59 7.37 1bxbB1 TRP 299 HZ2 0.05 -0.02 -0.06 -0.04 7.44 7.37 1bxbB1 TRP 299 HZ3 -0.19 0.00 -0.06 -0.04 7.13 6.84 1bxbB1 TRP 299 HH2 -0.08 -0.04 -0.03 -0.04 7.19 7.00 1bxbB1 ALA 300 H 0.08 0.37 -0.21 -0.55 8.40 8.09 1bxbB1 ALA 300 HA 0.06 0.06 0.45 -0.75 4.34 4.15 1bxbB1 ALA 300 HB3 0.04 0.02 0.08 -0.04 1.41 1.52 1bxbB1 PHE 301 H 0.13 0.62 -0.09 -0.55 8.34 8.44 1bxbB1 PHE 301 HA -0.06 -0.03 0.52 -0.75 4.62 4.30 1bxbB1 PHE 301 HB2 -0.07 -0.11 0.12 -0.04 3.15 3.06 1bxbB1 PHE 301 HB3 -0.13 0.26 0.26 -0.04 3.06 3.40 1bxbB1 PHE 301 HD2 -0.10 0.04 -0.04 -0.04 7.28 7.13 1bxbB1 PHE 301 HE2 0.01 -0.02 -0.25 -0.04 7.38 7.08 1bxbB1 PHE 301 HZ 0.06 -0.02 -0.50 -0.04 7.32 6.83 1bxbB1 ALA 302 H -0.01 0.50 -0.11 -0.55 8.40 8.22 1bxbB1 ALA 302 HA -0.54 -0.02 0.38 -0.75 4.34 3.41 1bxbB1 ALA 302 HB3 -0.23 0.03 0.11 -0.04 1.41 1.27 1bxbB1 ARG 303 H -0.04 0.60 -0.06 -0.55 8.46 8.40 1bxbB1 ARG 303 HA -0.07 0.09 0.43 -0.75 4.34 4.03 1bxbB1 ARG 303 HB2 -0.01 0.04 0.21 -0.04 1.90 2.10 1bxbB1 ARG 303 HB3 -0.02 -0.03 0.06 -0.04 1.80 1.77 1bxbB1 ARG 303 HG2 0.01 0.06 0.10 -0.04 1.67 1.80 1bxbB1 ARG 303 HG3 0.05 0.11 0.13 -0.04 1.67 1.93 1bxbB1 ARG 303 HD2 0.02 -0.02 0.03 -0.04 3.22 3.20 1bxbB1 ARG 303 HD3 0.02 0.02 0.02 -0.04 3.22 3.25 1bxbB1 GLY 304 H -0.15 0.52 -0.24 -0.55 8.43 8.02 1bxbB1 GLY 304 HA2 -0.11 0.00 0.36 -0.51 4.01 3.75 1bxbB1 GLY 304 HA3 -0.14 0.06 0.30 -0.51 4.01 3.72 1bxbB1 CYS 305 H -0.46 0.49 -0.17 -0.55 8.50 7.81 1bxbB1 CYS 305 HA -0.38 -0.03 0.44 -0.75 4.58 3.86 1bxbB1 CYS 305 HB2 -0.87 0.28 0.19 -0.04 2.97 2.53 1bxbB1 CYS 305 HB3 -2.61 -0.03 -0.03 -0.04 2.97 0.26 1bxbB1 MET 306 H -0.51 0.40 -0.15 -0.55 8.47 7.67 1bxbB1 MET 306 HA -0.97 0.01 0.37 -0.75 4.52 3.18 1bxbB1 MET 306 HB2 -0.25 0.15 0.15 -0.04 2.15 2.15 1bxbB1 MET 306 HB3 -0.50 -0.00 0.02 -0.04 2.03 1.51 1bxbB1 MET 306 HG2 -0.96 -0.07 -0.01 -0.04 2.63 1.55 1bxbB1 MET 306 HG3 -0.31 0.08 0.06 -0.04 2.56 2.35 1bxbB1 MET 306 HE3 0.07 0.03 -0.13 -0.04 2.10 2.03 1bxbB1 ARG 307 H -0.18 0.53 -0.05 -0.55 8.46 8.22 1bxbB1 ARG 307 HA 0.01 0.11 0.39 -0.75 4.34 4.10 1bxbB1 ARG 307 HB2 -0.04 0.18 0.16 -0.04 1.90 2.15 1bxbB1 ARG 307 HB3 -0.08 -0.05 0.13 -0.04 1.80 1.77 1bxbB1 ARG 307 HG2 -0.06 -0.08 -0.06 -0.04 1.67 1.43 1bxbB1 ARG 307 HG3 0.08 0.14 0.12 -0.04 1.67 1.96 1bxbB1 ARG 307 HD2 0.04 0.04 0.01 -0.04 3.22 3.27 1bxbB1 ARG 307 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1bxbB1 THR 308 H -0.09 0.66 -0.08 -0.55 8.28 8.22 1bxbB1 THR 308 HA -0.10 -0.00 0.42 -0.75 4.39 3.95 1bxbB1 THR 308 HB 0.02 0.11 0.09 -0.04 4.32 4.51 1bxbB1 THR 308 HG23 -0.16 -0.03 -0.11 -0.04 1.22 0.87 1bxbB1 TYR 309 H 0.21 0.50 -0.23 -0.55 8.29 8.22 1bxbB1 TYR 309 HA 0.38 -0.07 0.33 -0.75 4.56 4.44 1bxbB1 TYR 309 HB2 0.18 -0.00 0.10 -0.04 3.06 3.31 1bxbB1 TYR 309 HB3 0.15 0.20 0.14 -0.04 2.98 3.42 1bxbB1 TYR 309 HD2 -0.03 -0.01 -0.19 -0.04 7.15 6.88 1bxbB1 TYR 309 HE2 -0.00 -0.01 -0.05 -0.04 6.85 6.75 1bxbB1 LEU 310 H 0.17 0.46 -0.30 -0.55 8.37 8.15 1bxbB1 LEU 310 HA 0.20 0.01 0.32 -0.75 4.35 4.13 1bxbB1 LEU 310 HB2 0.15 0.12 0.13 -0.04 1.64 1.99 1bxbB1 LEU 310 HB3 0.23 -0.00 0.03 -0.04 1.64 1.85 1bxbB1 LEU 310 HG 0.29 0.16 0.02 -0.04 1.64 2.06 1bxbB1 LEU 310 HD13 0.19 0.00 -0.33 -0.04 0.93 0.74 1bxbB1 LEU 310 HD23 -0.30 -0.02 -0.04 -0.04 0.89 0.49 1bxbB1 ILE 311 H -0.15 0.61 0.02 -0.55 8.25 8.18 1bxbB1 ILE 311 HA -0.41 0.04 0.53 -0.75 4.18 3.59 1bxbB1 ILE 311 HB -0.22 0.07 0.18 -0.04 1.89 1.88 1bxbB1 ILE 311 HG12 -1.48 -0.03 0.03 -0.04 1.49 -0.03 1bxbB1 ILE 311 HG13 -0.67 0.21 0.10 -0.04 1.21 0.82 1bxbB1 ILE 311 HG23 -0.21 -0.02 -0.05 -0.04 0.93 0.60 1bxbB1 ILE 311 HD13 -0.26 -0.03 -0.07 -0.04 0.88 0.47 1bxbB1 LEU 312 H -0.04 0.57 -0.21 -0.55 8.37 8.14 1bxbB1 LEU 312 HA 0.07 0.00 0.25 -0.75 4.35 3.91 1bxbB1 LEU 312 HB2 -0.04 0.15 0.10 -0.04 1.64 1.80 1bxbB1 LEU 312 HB3 0.05 -0.09 0.02 -0.04 1.64 1.58 1bxbB1 LEU 312 HG -0.07 0.17 0.02 -0.04 1.64 1.72 1bxbB1 LEU 312 HD13 -0.12 -0.04 -0.22 -0.04 0.93 0.50 1bxbB1 LEU 312 HD23 -0.05 -0.03 -0.02 -0.04 0.89 0.75 1bxbB1 LYS 313 H -0.04 0.52 -0.12 -0.55 8.42 8.22 1bxbB1 LYS 313 HA -0.07 -0.02 0.45 -0.75 4.32 3.94 1bxbB1 LYS 313 HB2 -0.08 0.01 0.11 -0.04 1.87 1.86 1bxbB1 LYS 313 HB3 0.07 0.11 0.20 -0.04 1.79 2.12 1bxbB1 LYS 313 HG2 0.08 0.01 -0.24 -0.04 1.46 1.26 1bxbB1 LYS 313 HG3 0.04 -0.05 -0.01 -0.04 1.46 1.41 1bxbB1 LYS 313 HD2 0.18 0.00 -0.01 -0.04 1.69 1.82 1bxbB1 LYS 313 HD3 0.15 0.01 -0.01 -0.04 1.68 1.79 1bxbB1 LYS 313 HE2 0.15 0.02 -0.03 -0.04 2.99 3.09 1bxbB1 LYS 313 HE3 0.12 -0.00 -0.04 -0.04 2.99 3.03 1bxbB1 GLU 314 H 0.09 0.56 -0.12 -0.55 8.60 8.58 1bxbB1 GLU 314 HA 0.11 0.01 0.43 -0.75 4.29 4.08 1bxbB1 GLU 314 HB2 0.21 0.06 0.15 -0.04 2.09 2.47 1bxbB1 GLU 314 HB3 0.17 0.16 0.20 -0.04 1.99 2.48 1bxbB1 GLU 314 HG2 0.15 -0.04 -0.19 -0.04 2.34 2.22 1bxbB1 GLU 314 HG3 0.14 -0.05 0.05 -0.04 2.34 2.44 1bxbB1 ARG 315 H 0.11 0.54 -0.12 -0.55 8.46 8.44 1bxbB1 ARG 315 HA 0.20 0.04 0.36 -0.75 4.34 4.19 1bxbB1 ARG 315 HB2 0.08 0.14 0.10 -0.04 1.90 2.18 1bxbB1 ARG 315 HB3 0.28 0.02 0.06 -0.04 1.80 2.12 1bxbB1 ARG 315 HG2 -0.10 -0.01 -0.11 -0.04 1.67 1.41 1bxbB1 ARG 315 HG3 0.23 -0.14 -0.15 -0.04 1.67 1.57 1bxbB1 ARG 315 HD2 0.28 -0.05 0.03 -0.04 3.22 3.45 1bxbB1 ARG 315 HD3 0.16 -0.03 0.05 -0.04 3.22 3.36 1bxbB1 ALA 316 H 0.12 0.56 -0.23 -0.55 8.40 8.31 1bxbB1 ALA 316 HA -0.06 -0.05 0.45 -0.75 4.34 3.93 1bxbB1 ALA 316 HB3 -0.28 0.04 0.12 -0.04 1.41 1.25 1bxbB1 GLU 317 H 0.07 0.45 -0.26 -0.55 8.60 8.31 1bxbB1 GLU 317 HA 0.04 0.02 0.39 -0.75 4.29 3.98 1bxbB1 GLU 317 HB2 0.07 0.21 0.21 -0.04 2.09 2.54 1bxbB1 GLU 317 HB3 0.05 -0.07 0.03 -0.04 1.99 1.96 1bxbB1 GLU 317 HG2 0.04 -0.05 0.02 -0.04 2.34 2.30 1bxbB1 GLU 317 HG3 0.04 0.23 0.09 -0.04 2.34 2.66 1bxbB1 ALA 318 H 0.12 0.49 -0.10 -0.55 8.40 8.36 1bxbB1 ALA 318 HA 0.08 0.00 0.34 -0.75 4.34 4.00 1bxbB1 ALA 318 HB3 0.23 0.02 0.08 -0.04 1.41 1.71 1bxbB1 PHE 319 H 0.12 0.59 -0.19 -0.55 8.34 8.31 1bxbB1 PHE 319 HA -1.17 -0.05 0.51 -0.75 4.62 3.15 1bxbB1 PHE 319 HB2 -0.13 0.02 0.10 -0.04 3.15 3.10 1bxbB1 PHE 319 HB3 -0.05 0.16 0.17 -0.04 3.06 3.30 1bxbB1 PHE 319 HD2 -0.23 0.05 -0.05 -0.04 7.28 7.01 1bxbB1 PHE 319 HE2 0.14 -0.03 -0.13 -0.04 7.38 7.31 1bxbB1 PHE 319 HZ 0.13 -0.02 -0.04 -0.04 7.32 7.34 1bxbB1 ARG 320 H 0.02 0.56 -0.16 -0.55 8.46 8.33 1bxbB1 ARG 320 HA -0.25 -0.03 0.32 -0.75 4.34 3.62 1bxbB1 ARG 320 HB2 0.00 0.16 0.15 -0.04 1.90 2.17 1bxbB1 ARG 320 HB3 -0.02 -0.05 0.08 -0.04 1.80 1.76 1bxbB1 ARG 320 HG2 0.12 0.18 0.09 -0.04 1.67 2.02 1bxbB1 ARG 320 HG3 0.04 -0.02 0.01 -0.04 1.67 1.67 1bxbB1 ARG 320 HD2 0.04 -0.01 0.01 -0.04 3.22 3.22 1bxbB1 ARG 320 HD3 0.02 -0.05 -0.06 -0.04 3.22 3.10 1bxbB1 GLU 321 H -0.08 0.29 -0.51 -0.55 8.60 7.74 1bxbB1 GLU 321 HA -0.05 0.16 0.70 -0.75 4.29 4.35 1bxbB1 GLU 321 HB2 0.00 0.09 0.05 -0.04 2.09 2.19 1bxbB1 GLU 321 HB3 0.00 -0.09 0.11 -0.04 1.99 1.97 1bxbB1 GLU 321 HG2 -0.00 0.07 -0.10 -0.04 2.34 2.26 1bxbB1 GLU 321 HG3 0.01 -0.04 -0.03 -0.04 2.34 2.24 1bxbB1 ASP 322 H -0.21 0.40 -0.29 -0.55 8.40 7.76 1bxbB1 ASP 322 HA 0.03 0.09 0.56 -0.75 4.63 4.55 1bxbB1 ASP 322 HB2 -0.07 0.16 0.19 -0.04 2.71 2.95 1bxbB1 ASP 322 HB3 -0.23 0.02 0.20 -0.04 2.70 2.65 1bxbB1 PRO 323 HA -0.01 0.15 0.49 -0.51 4.44 4.56 1bxbB1 PRO 323 HB2 0.01 0.00 0.02 -0.04 2.28 2.27 1bxbB1 PRO 323 HB3 0.01 0.09 0.14 -0.04 2.02 2.21 1bxbB1 PRO 323 HG2 0.03 -0.06 0.15 -0.04 2.03 2.11 1bxbB1 PRO 323 HG3 0.02 0.08 0.12 -0.04 2.03 2.22 1bxbB1 PRO 323 HD2 0.05 0.04 0.32 -0.04 3.68 4.05 1bxbB1 PRO 323 HD3 0.02 0.36 0.27 -0.04 3.65 4.26 1bxbB1 GLU 324 H 0.02 0.15 -0.11 -0.55 8.60 8.11 1bxbB1 GLU 324 HA 0.01 0.11 0.47 -0.75 4.29 4.13 1bxbB1 GLU 324 HB2 0.03 0.03 0.08 -0.04 2.09 2.19 1bxbB1 GLU 324 HB3 0.05 0.01 0.02 -0.04 1.99 2.03 1bxbB1 GLU 324 HG2 0.03 -0.01 -0.15 -0.04 2.34 2.17 1bxbB1 GLU 324 HG3 0.02 0.01 0.03 -0.04 2.34 2.37 1bxbB1 VAL 325 H -0.06 0.11 -0.26 -0.55 8.24 7.48 1bxbB1 VAL 325 HA -0.08 0.00 0.48 -0.75 4.13 3.78 1bxbB1 VAL 325 HB -0.33 0.25 0.12 -0.04 2.12 2.12 1bxbB1 VAL 325 HG13 -0.57 0.02 -0.11 -0.04 0.97 0.26 1bxbB1 VAL 325 HG23 -0.36 -0.02 0.03 -0.04 0.95 0.55 1bxbB1 LYS 326 H -0.07 0.49 -0.22 -0.55 8.42 8.06 1bxbB1 LYS 326 HA -0.03 0.06 0.30 -0.75 4.32 3.89 1bxbB1 LYS 326 HB2 -0.02 0.06 0.12 -0.04 1.87 1.99 1bxbB1 LYS 326 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.74 1bxbB1 LYS 326 HG2 -0.08 0.06 -0.01 -0.04 1.46 1.39 1bxbB1 LYS 326 HG3 -0.04 -0.02 -0.17 -0.04 1.46 1.19 1bxbB1 LYS 326 HD2 -0.02 -0.10 0.03 -0.04 1.69 1.56 1bxbB1 LYS 326 HD3 -0.04 0.30 0.09 -0.04 1.68 1.98 1bxbB1 LYS 326 HE2 -0.01 -0.08 -0.01 -0.04 2.99 2.85 1bxbB1 LYS 326 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.90 1bxbB1 GLU 327 H -0.01 0.35 -0.32 -0.55 8.60 8.08 1bxbB1 GLU 327 HA 0.02 0.03 0.38 -0.75 4.29 3.96 1bxbB1 GLU 327 HB2 0.01 0.01 0.10 -0.04 2.09 2.18 1bxbB1 GLU 327 HB3 0.01 0.07 0.21 -0.04 1.99 2.24 1bxbB1 GLU 327 HG2 0.02 -0.01 -0.30 -0.04 2.34 2.01 1bxbB1 GLU 327 HG3 0.02 -0.03 0.01 -0.04 2.34 2.29 1bxbB1 LEU 328 H 0.01 0.54 -0.12 -0.55 8.37 8.24 1bxbB1 LEU 328 HA 0.03 0.02 0.50 -0.75 4.35 4.15 1bxbB1 LEU 328 HB2 0.00 0.11 0.20 -0.04 1.64 1.91 1bxbB1 LEU 328 HB3 0.01 -0.04 0.07 -0.04 1.64 1.64 1bxbB1 LEU 328 HG 0.02 0.12 0.07 -0.04 1.64 1.81 1bxbB1 LEU 328 HD13 0.03 -0.04 -0.10 -0.04 0.93 0.78 1bxbB1 LEU 328 HD23 0.03 -0.01 0.03 -0.04 0.89 0.90 1bxbB1 LEU 329 H 0.03 0.61 -0.15 -0.55 8.37 8.31 1bxbB1 LEU 329 HA 0.08 0.00 0.34 -0.75 4.35 4.02 1bxbB1 LEU 329 HB2 0.07 0.13 0.10 -0.04 1.64 1.90 1bxbB1 LEU 329 HB3 0.24 -0.03 0.01 -0.04 1.64 1.82 1bxbB1 LEU 329 HG -0.01 0.12 0.04 -0.04 1.64 1.75 1bxbB1 LEU 329 HD13 0.06 -0.00 -0.05 -0.04 0.93 0.90 1bxbB1 LEU 329 HD23 -0.05 -0.03 -0.05 -0.04 0.89 0.73 1bxbB1 ALA 330 H 0.07 0.40 -0.28 -0.55 8.40 8.04 1bxbB1 ALA 330 HA 0.14 0.05 0.36 -0.75 4.34 4.14 1bxbB1 ALA 330 HB3 0.05 0.02 0.10 -0.04 1.41 1.55 1bxbB1 ALA 331 H 0.07 0.39 -0.19 -0.55 8.40 8.12 1bxbB1 ALA 331 HA 0.04 0.01 0.46 -0.75 4.34 4.09 1bxbB1 ALA 331 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 1bxbB1 TYR 332 H 0.15 0.49 -0.13 -0.55 8.29 8.24 1bxbB1 TYR 332 HA -0.02 -0.01 0.45 -0.75 4.56 4.22 1bxbB1 TYR 332 HB2 -0.09 0.08 0.13 -0.04 3.06 3.13 1bxbB1 TYR 332 HB3 -0.27 0.10 0.18 -0.04 2.98 2.95 1bxbB1 TYR 332 HD2 -0.84 0.07 -0.00 -0.04 7.15 6.33 1bxbB1 TYR 332 HE2 -0.29 -0.06 -0.01 -0.04 6.85 6.45 1bxbB1 TYR 333 H 0.15 0.44 -0.34 -0.55 8.29 8.00 1bxbB1 TYR 333 HA -0.09 0.15 0.64 -0.75 4.56 4.49 1bxbB1 TYR 333 HB2 0.06 0.11 0.06 -0.04 3.06 3.25 1bxbB1 TYR 333 HB3 0.02 -0.07 0.13 -0.04 2.98 3.01 1bxbB1 TYR 333 HD2 0.06 0.08 -0.02 -0.04 7.15 7.23 1bxbB1 TYR 333 HE2 0.11 -0.04 -0.04 -0.04 6.85 6.85 1bxbB1 GLN 334 H 0.05 0.28 -0.45 -0.55 8.47 7.80 1bxbB1 GLN 334 HA 0.05 -0.04 0.48 -0.75 4.36 4.09 1bxbB1 GLN 334 HB2 0.02 0.17 0.19 -0.04 2.15 2.49 1bxbB1 GLN 334 HB3 0.00 -0.05 0.05 -0.04 2.02 1.98 1bxbB1 GLN 334 HG2 0.00 -0.08 -0.07 -0.04 2.40 2.21 1bxbB1 GLN 334 HG3 0.01 -0.05 -0.08 -0.04 2.39 2.23 1bxbB1 GLN 334 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.87 1bxbB1 GLN 334 HE22 0.02 -0.00 0.02 -0.04 7.69 7.69 1bxbB1 GLU 335 H 0.03 0.15 0.17 -0.55 8.60 8.40 1bxbB1 GLU 335 HA 0.02 0.14 0.98 -0.75 4.29 4.67 1bxbB1 GLU 335 HB2 0.02 -0.01 0.16 -0.04 2.09 2.21 1bxbB1 GLU 335 HB3 0.01 -0.07 -0.03 -0.04 1.99 1.87 1bxbB1 GLU 335 HG2 0.03 0.04 -0.12 -0.04 2.34 2.25 1bxbB1 GLU 335 HG3 0.06 0.37 -0.11 -0.04 2.34 2.62 1bxbB1 ASP 336 H 0.01 0.21 0.10 -0.55 8.40 8.17 1bxbB1 ASP 336 HA 0.00 0.18 0.72 -0.75 4.63 4.77 1bxbB1 ASP 336 HB2 0.00 0.12 0.13 -0.04 2.71 2.93 1bxbB1 ASP 336 HB3 0.00 -0.12 0.17 -0.04 2.70 2.72 1bxbB1 PRO 337 HA 0.00 0.10 0.40 -0.51 4.44 4.42 1bxbB1 PRO 337 HB2 -0.00 0.01 0.03 -0.04 2.28 2.28 1bxbB1 PRO 337 HB3 -0.00 0.07 0.09 -0.04 2.02 2.14 1bxbB1 PRO 337 HG2 0.00 0.04 0.11 -0.04 2.03 2.15 1bxbB1 PRO 337 HG3 0.00 0.12 0.12 -0.04 2.03 2.22 1bxbB1 PRO 337 HD2 0.00 0.03 0.26 -0.04 3.68 3.93 1bxbB1 PRO 337 HD3 0.00 0.39 0.44 -0.04 3.65 4.44 1bxbB1 ALA 338 H -0.00 0.12 -0.17 -0.55 8.40 7.80 1bxbB1 ALA 338 HA -0.00 0.12 0.46 -0.75 4.34 4.16 1bxbB1 ALA 338 HB3 -0.00 0.01 0.00 -0.04 1.41 1.38 1bxbB1 ALA 339 H -0.00 0.12 -0.32 -0.55 8.40 7.65 1bxbB1 ALA 339 HA -0.00 0.10 0.58 -0.75 4.34 4.26 1bxbB1 ALA 339 HB3 0.00 0.04 0.10 -0.04 1.41 1.52 1bxbB1 LEU 340 H 0.00 0.50 0.00 -0.55 8.37 8.33 1bxbB1 LEU 340 HA 0.00 0.02 0.31 -0.75 4.35 3.93 1bxbB1 LEU 340 HB2 -0.00 -0.02 0.10 -0.04 1.64 1.68 1bxbB1 LEU 340 HB3 -0.00 0.03 -0.06 -0.04 1.64 1.56 1bxbB1 LEU 340 HG -0.00 0.01 -0.03 -0.04 1.64 1.58 1bxbB1 LEU 340 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 1bxbB1 LEU 340 HD23 0.00 0.01 -0.24 -0.04 0.89 0.62 1bxbB1 ALA 341 H -0.00 0.29 -0.49 -0.55 8.40 7.65 1bxbB1 ALA 341 HA -0.01 0.08 0.40 -0.75 4.34 4.05 1bxbB1 ALA 341 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1bxbB1 LEU 342 H -0.01 0.45 -0.42 -0.55 8.37 7.84 1bxbB1 LEU 342 HA -0.02 0.05 0.72 -0.75 4.35 4.35 1bxbB1 LEU 342 HB2 -0.00 0.14 0.08 -0.04 1.64 1.81 1bxbB1 LEU 342 HB3 -0.00 -0.09 0.12 -0.04 1.64 1.62 1bxbB1 LEU 342 HG -0.01 0.09 -0.02 -0.04 1.64 1.66 1bxbB1 LEU 342 HD13 -0.00 -0.03 0.03 -0.04 0.93 0.88 1bxbB1 LEU 342 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.71 1bxbB1 LEU 343 H -0.00 0.37 -0.36 -0.55 8.37 7.82 1bxbB1 LEU 343 HA 0.01 0.11 0.66 -0.75 4.35 4.37 1bxbB1 LEU 343 HB2 0.00 0.14 0.06 -0.04 1.64 1.80 1bxbB1 LEU 343 HB3 0.00 -0.13 0.11 -0.04 1.64 1.58 1bxbB1 LEU 343 HG 0.00 0.10 -0.16 -0.04 1.64 1.54 1bxbB1 LEU 343 HD13 0.00 -0.03 -0.09 -0.04 0.93 0.78 1bxbB1 LEU 343 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 1bxbB1 GLY 344 H 0.01 0.05 0.12 -0.55 8.43 8.06 1bxbB1 GLY 344 HA2 0.01 -0.04 0.30 -0.51 4.01 3.77 1bxbB1 GLY 344 HA3 0.00 0.23 0.77 -0.51 4.01 4.51 1bxbB1 PRO 345 HA 0.05 -0.02 0.41 -0.51 4.44 4.37 1bxbB1 PRO 345 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 1bxbB1 PRO 345 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 1bxbB1 PRO 345 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 1bxbB1 PRO 345 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 1bxbB1 PRO 345 HD2 0.00 0.17 0.20 -0.04 3.68 4.00 1bxbB1 PRO 345 HD3 0.01 0.08 0.21 -0.04 3.65 3.91 1bxbB1 TYR 346 H 0.16 0.06 0.16 -0.55 8.29 8.11 1bxbB1 TYR 346 HA -0.00 0.05 0.37 -0.75 4.56 4.23 1bxbB1 TYR 346 HB2 -0.01 0.05 0.09 -0.04 3.06 3.16 1bxbB1 TYR 346 HB3 -0.00 0.02 0.04 -0.04 2.98 2.99 1bxbB1 TYR 346 HD2 -0.00 0.08 -0.15 -0.04 7.15 7.04 1bxbB1 TYR 346 HE2 -0.00 0.06 -0.08 -0.04 6.85 6.79 1bxbB1 SER 347 H -1.01 -0.11 0.15 -0.55 8.46 6.94 1bxbB1 SER 347 HA -0.23 0.34 0.87 -0.75 4.49 4.72 1bxbB1 SER 347 HB2 -0.23 0.17 0.13 -0.04 3.95 3.98 1bxbB1 SER 347 HB3 -0.23 -0.55 0.16 -0.04 3.93 3.28 1bxbB1 ARG 348 H -0.88 -0.02 0.16 -0.55 8.46 7.17 1bxbB1 ARG 348 HA -0.16 0.08 0.46 -0.75 4.34 3.97 1bxbB1 ARG 348 HB2 0.05 0.03 0.27 -0.04 1.90 2.21 1bxbB1 ARG 348 HB3 -0.11 0.56 0.66 -0.04 1.80 2.88 1bxbB1 ARG 348 HG2 -0.01 0.05 -0.02 -0.04 1.67 1.65 1bxbB1 ARG 348 HG3 -0.04 -0.03 -0.46 -0.04 1.67 1.10 1bxbB1 ARG 348 HD2 0.05 0.04 0.03 -0.04 3.22 3.31 1bxbB1 ARG 348 HD3 0.02 0.01 -0.03 -0.04 3.22 3.19 1bxbB1 GLU 349 H -0.14 0.29 -0.32 -0.55 8.60 7.87 1bxbB1 GLU 349 HA -0.06 0.15 0.63 -0.75 4.29 4.26 1bxbB1 GLU 349 HB2 -0.04 0.06 0.08 -0.04 2.09 2.15 1bxbB1 GLU 349 HB3 -0.06 0.05 0.07 -0.04 1.99 2.02 1bxbB1 GLU 349 HG2 -0.08 -0.04 0.01 -0.04 2.34 2.19 1bxbB1 GLU 349 HG3 -0.07 0.07 -0.32 -0.04 2.34 1.99 1bxbB1 LYS 350 H -0.17 0.02 -0.02 -0.55 8.42 7.71 1bxbB1 LYS 350 HA -0.06 0.21 0.60 -0.75 4.32 4.31 1bxbB1 LYS 350 HB2 -0.18 -0.25 0.13 -0.04 1.87 1.53 1bxbB1 LYS 350 HB3 -0.08 0.16 -0.11 -0.04 1.79 1.71 1bxbB1 LYS 350 HG2 -0.04 0.20 0.00 -0.04 1.46 1.57 1bxbB1 LYS 350 HG3 -0.07 -0.09 0.01 -0.04 1.46 1.27 1bxbB1 LYS 350 HD2 -0.09 -0.13 -0.08 -0.04 1.69 1.35 1bxbB1 LYS 350 HD3 -0.06 0.05 -0.22 -0.04 1.68 1.41 1bxbB1 LYS 350 HE2 -0.03 0.20 -0.17 -0.04 2.99 2.96 1bxbB1 LYS 350 HE3 -0.03 -0.14 -0.03 -0.04 2.99 2.74 1bxbB1 ALA 351 H -0.18 -0.20 -0.26 -0.55 8.40 7.21 1bxbB1 ALA 351 HA 0.01 0.15 0.37 -0.75 4.34 4.11 1bxbB1 ALA 351 HB3 0.05 0.03 0.14 -0.04 1.41 1.60 1bxbB1 GLU 352 H -0.04 0.27 -0.38 -0.55 8.60 7.89 1bxbB1 GLU 352 HA -0.00 0.06 0.35 -0.75 4.29 3.95 1bxbB1 GLU 352 HB2 -0.02 0.20 0.24 -0.04 2.09 2.47 1bxbB1 GLU 352 HB3 -0.02 0.04 0.04 -0.04 1.99 2.01 1bxbB1 GLU 352 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.29 1bxbB1 GLU 352 HG3 -0.00 0.00 0.02 -0.04 2.34 2.32 1bxbB1 ALA 353 H -0.03 0.43 -0.12 -0.55 8.40 8.14 1bxbB1 ALA 353 HA -0.01 0.03 0.35 -0.75 4.34 3.95 1bxbB1 ALA 353 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1bxbB1 LEU 354 H -0.02 0.58 -0.23 -0.55 8.37 8.16 1bxbB1 LEU 354 HA -0.00 0.01 0.53 -0.75 4.35 4.13 1bxbB1 LEU 354 HB2 -0.00 0.14 0.18 -0.04 1.64 1.91 1bxbB1 LEU 354 HB3 0.00 0.06 0.18 -0.04 1.64 1.84 1bxbB1 LEU 354 HG 0.01 -0.04 -0.09 -0.04 1.64 1.48 1bxbB1 LEU 354 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 1bxbB1 LEU 354 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 1bxbB1 LYS 355 H 0.00 0.40 -0.19 -0.55 8.42 8.08 1bxbB1 LYS 355 HA 0.01 -0.00 0.20 -0.75 4.32 3.77 1bxbB1 LYS 355 HB2 0.01 0.10 0.18 -0.04 1.87 2.12 1bxbB1 LYS 355 HB3 0.01 -0.06 0.10 -0.04 1.79 1.79 1bxbB1 LYS 355 HG2 0.01 -0.05 0.05 -0.04 1.46 1.44 1bxbB1 LYS 355 HG3 0.02 0.18 0.12 -0.04 1.46 1.74 1bxbB1 LYS 355 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1bxbB1 LYS 355 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 1bxbB1 LYS 355 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 1bxbB1 LYS 355 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 1bxbB1 ARG 356 H -0.00 0.24 -0.67 -0.55 8.46 7.47 1bxbB1 ARG 356 HA 0.00 0.20 1.00 -0.75 4.34 4.78 1bxbB1 ARG 356 HB2 -0.00 -0.08 0.15 -0.04 1.90 1.93 1bxbB1 ARG 356 HB3 -0.00 -0.04 -0.12 -0.04 1.80 1.60 1bxbB1 ARG 356 HG2 -0.01 0.16 0.03 -0.04 1.67 1.82 1bxbB1 ARG 356 HG3 -0.00 -0.07 -0.05 -0.04 1.67 1.50 1bxbB1 ARG 356 HD2 -0.00 -0.06 -0.02 -0.04 3.22 3.09 1bxbB1 ARG 356 HD3 -0.00 0.01 -0.06 -0.04 3.22 3.13 1bxbB1 ALA 357 H -0.00 0.38 -0.07 -0.55 8.40 8.16 1bxbB1 ALA 357 HA -0.00 0.02 0.43 -0.75 4.34 4.02 1bxbB1 ALA 357 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 1bxbB1 GLU 358 H -0.00 0.13 0.08 -0.55 8.60 8.26 1bxbB1 GLU 358 HA -0.00 0.16 0.77 -0.75 4.29 4.46 1bxbB1 GLU 358 HB2 -0.00 0.05 0.10 -0.04 2.09 2.19 1bxbB1 GLU 358 HB3 -0.00 -0.04 0.22 -0.04 1.99 2.13 1bxbB1 GLU 358 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.29 1bxbB1 GLU 358 HG3 -0.00 -0.03 -0.10 -0.04 2.34 2.17 1bxbB1 LEU 359 H 0.00 0.28 0.03 -0.55 8.37 8.13 1bxbB1 LEU 359 HA -0.00 0.17 0.60 -0.75 4.35 4.36 1bxbB1 LEU 359 HB2 0.00 -0.06 0.08 -0.04 1.64 1.63 1bxbB1 LEU 359 HB3 0.00 0.01 -0.02 -0.04 1.64 1.59 1bxbB1 LEU 359 HG 0.00 0.13 -0.10 -0.04 1.64 1.63 1bxbB1 LEU 359 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 1bxbB1 LEU 359 HD23 0.00 0.01 -0.12 -0.04 0.89 0.74 1bxbB1 PRO 360 HA -0.00 0.08 0.44 -0.51 4.44 4.45 1bxbB1 PRO 360 HB2 -0.01 -0.06 0.21 -0.04 2.28 2.38 1bxbB1 PRO 360 HB3 -0.00 0.08 0.11 -0.04 2.02 2.17 1bxbB1 PRO 360 HG2 -0.00 0.02 0.04 -0.04 2.03 2.05 1bxbB1 PRO 360 HG3 -0.00 0.06 0.08 -0.04 2.03 2.12 1bxbB1 PRO 360 HD2 0.00 0.11 0.14 -0.04 3.68 3.89 1bxbB1 PRO 360 HD3 -0.00 0.26 0.25 -0.04 3.65 4.12 1bxbB1 LEU 361 H 0.00 0.63 0.01 -0.55 8.37 8.46 1bxbB1 LEU 361 HA 0.00 0.08 0.13 -0.75 4.35 3.81 1bxbB1 LEU 361 HB2 0.00 0.08 0.16 -0.04 1.64 1.84 1bxbB1 LEU 361 HB3 0.00 0.01 0.01 -0.04 1.64 1.63 1bxbB1 LEU 361 HG 0.01 0.01 0.00 -0.04 1.64 1.62 1bxbB1 LEU 361 HD13 0.01 0.00 -0.13 -0.04 0.93 0.76 1bxbB1 LEU 361 HD23 0.00 0.02 0.02 -0.04 0.89 0.90 1bxbB1 GLU 362 H -0.00 0.12 -0.13 -0.55 8.60 8.04 1bxbB1 GLU 362 HA 0.00 0.09 0.17 -0.75 4.29 3.79 1bxbB1 GLU 362 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.16 1bxbB1 GLU 362 HB3 -0.00 0.04 0.04 -0.04 1.99 2.02 1bxbB1 GLU 362 HG2 -0.00 0.02 0.01 -0.04 2.34 2.33 1bxbB1 GLU 362 HG3 -0.00 0.03 -0.01 -0.04 2.34 2.32 1bxbB1 ALA 363 H -0.01 0.12 -0.25 -0.55 8.40 7.72 1bxbB1 ALA 363 HA -0.02 0.06 0.25 -0.75 4.34 3.88 1bxbB1 ALA 363 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 1bxbB1 LYS 364 H -0.01 0.36 -0.22 -0.55 8.42 8.00 1bxbB1 LYS 364 HA -0.02 0.06 0.49 -0.75 4.32 4.10 1bxbB1 LYS 364 HB2 0.01 0.07 0.07 -0.04 1.87 1.99 1bxbB1 LYS 364 HB3 0.03 -0.01 0.02 -0.04 1.79 1.79 1bxbB1 LYS 364 HG2 0.00 0.23 -0.03 -0.04 1.46 1.62 1bxbB1 LYS 364 HG3 0.01 -0.03 -0.05 -0.04 1.46 1.36 1bxbB1 LYS 364 HD2 0.00 0.03 -0.00 -0.04 1.69 1.68 1bxbB1 LYS 364 HD3 -0.02 -0.07 -0.20 -0.04 1.68 1.34 1bxbB1 LYS 364 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1bxbB1 LYS 364 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1bxbB1 ARG 365 H 0.00 0.57 -0.02 -0.55 8.46 8.45 1bxbB1 ARG 365 HA 0.03 0.04 0.48 -0.75 4.34 4.13 1bxbB1 ARG 365 HB2 0.01 0.06 0.10 -0.04 1.90 2.03 1bxbB1 ARG 365 HB3 0.01 -0.05 0.11 -0.04 1.80 1.83 1bxbB1 ARG 365 HG2 0.02 -0.03 0.01 -0.04 1.67 1.63 1bxbB1 ARG 365 HG3 0.01 0.25 -0.02 -0.04 1.67 1.86 1bxbB1 ARG 365 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 1bxbB1 ARG 365 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1bxbB1 ARG 366 H -0.01 0.19 -0.64 -0.55 8.46 7.44 1bxbB1 ARG 366 HA -0.01 0.13 0.63 -0.75 4.34 4.35 1bxbB1 ARG 366 HB2 -0.02 0.08 0.00 -0.04 1.90 1.93 1bxbB1 ARG 366 HB3 -0.02 -0.09 0.06 -0.04 1.80 1.71 1bxbB1 ARG 366 HG2 -0.00 -0.02 -0.12 -0.04 1.67 1.49 1bxbB1 ARG 366 HG3 -0.01 0.14 -0.06 -0.04 1.67 1.71 1bxbB1 ARG 366 HD2 -0.00 -0.06 -0.04 -0.04 3.22 3.07 1bxbB1 ARG 366 HD3 -0.01 -0.02 -0.07 -0.04 3.22 3.08 1bxbB1 ARG 367 H -0.05 0.17 -0.18 -0.55 8.46 7.85 1bxbB1 ARG 367 HA -0.13 -0.03 0.54 -0.75 4.34 3.96 1bxbB1 ARG 367 HB2 -0.14 0.05 0.23 -0.04 1.90 2.01 1bxbB1 ARG 367 HB3 -0.38 -0.02 0.02 -0.04 1.80 1.37 1bxbB1 ARG 367 HG2 -0.24 -0.05 0.08 -0.04 1.67 1.42 1bxbB1 ARG 367 HG3 -0.19 -0.03 0.02 -0.04 1.67 1.42 1bxbB1 ARG 367 HD2 -1.45 -0.09 -0.26 -0.04 3.22 1.37 1bxbB1 ARG 367 HD3 -0.50 0.08 -0.13 -0.04 3.22 2.63 1bxbB1 GLY 368 H -0.14 0.15 0.23 -0.55 8.43 8.13 1bxbB1 GLY 368 HA2 -0.04 0.17 0.95 -0.51 4.01 4.59 1bxbB1 GLY 368 HA3 -0.05 -0.03 0.39 -0.51 4.01 3.81 1bxbB1 TYR 369 H 0.19 0.14 0.13 -0.55 8.29 8.20 1bxbB1 TYR 369 HA 0.07 0.30 0.60 -0.75 4.56 4.78 1bxbB1 TYR 369 HB2 0.09 -0.09 0.14 -0.04 3.06 3.15 1bxbB1 TYR 369 HB3 0.25 0.04 0.15 -0.04 2.98 3.38 1bxbB1 TYR 369 HD2 -0.03 -0.00 0.03 -0.04 7.15 7.11 1bxbB1 TYR 369 HE2 -0.10 0.09 -0.01 -0.04 6.85 6.80 1bxbB1 ALA 370 H 0.07 0.07 -0.23 -0.55 8.40 7.76 1bxbB1 ALA 370 HA 0.05 -0.06 0.26 -0.75 4.34 3.84 1bxbB1 ALA 370 HB3 0.04 0.08 0.08 -0.04 1.41 1.56 1bxbB1 LEU 371 H 0.09 0.07 -0.21 -0.55 8.37 7.77 1bxbB1 LEU 371 HA -0.02 0.18 0.29 -0.75 4.35 4.05 1bxbB1 LEU 371 HB2 0.05 -0.03 0.04 -0.04 1.64 1.65 1bxbB1 LEU 371 HB3 -0.02 0.03 0.03 -0.04 1.64 1.64 1bxbB1 LEU 371 HG 0.15 -0.03 -0.13 -0.04 1.64 1.59 1bxbB1 LEU 371 HD13 0.03 0.02 -0.01 -0.04 0.93 0.93 1bxbB1 LEU 371 HD23 -0.32 0.03 -0.08 -0.04 0.89 0.48 1bxbB1 GLU 372 H 0.04 0.05 -0.11 -0.55 8.60 8.03 1bxbB1 GLU 372 HA 0.03 0.13 0.49 -0.75 4.29 4.18 1bxbB1 GLU 372 HB2 0.03 -0.01 0.10 -0.04 2.09 2.17 1bxbB1 GLU 372 HB3 0.03 0.02 0.05 -0.04 1.99 2.05 1bxbB1 GLU 372 HG2 0.02 0.04 0.00 -0.04 2.34 2.37 1bxbB1 GLU 372 HG3 0.03 0.02 0.00 -0.04 2.34 2.34 1bxbB1 ARG 373 H 0.04 0.08 -0.26 -0.55 8.46 7.76 1bxbB1 ARG 373 HA 0.04 0.07 0.36 -0.75 4.34 4.06 1bxbB1 ARG 373 HB2 0.03 -0.03 0.06 -0.04 1.90 1.92 1bxbB1 ARG 373 HB3 0.04 0.18 0.11 -0.04 1.80 2.08 1bxbB1 ARG 373 HG2 0.05 0.02 -0.22 -0.04 1.67 1.49 1bxbB1 ARG 373 HG3 0.04 -0.02 0.01 -0.04 1.67 1.66 1bxbB1 ARG 373 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 1bxbB1 ARG 373 HD3 0.03 0.02 0.01 -0.04 3.22 3.24 1bxbB1 LEU 374 H 0.04 0.40 -0.09 -0.55 8.37 8.17 1bxbB1 LEU 374 HA 0.10 0.05 0.41 -0.75 4.35 4.16 1bxbB1 LEU 374 HB2 0.00 0.11 0.11 -0.04 1.64 1.82 1bxbB1 LEU 374 HB3 -0.00 0.01 0.11 -0.04 1.64 1.71 1bxbB1 LEU 374 HG 0.14 -0.04 -0.17 -0.04 1.64 1.52 1bxbB1 LEU 374 HD13 0.07 -0.00 0.03 -0.04 0.93 0.99 1bxbB1 LEU 374 HD23 -0.14 0.02 -0.05 -0.04 0.89 0.67 1bxbB1 ASP 375 H 0.05 0.61 -0.16 -0.55 8.40 8.35 1bxbB1 ASP 375 HA 0.10 0.02 0.50 -0.75 4.63 4.50 1bxbB1 ASP 375 HB2 0.03 0.14 0.17 -0.04 2.71 3.01 1bxbB1 ASP 375 HB3 0.04 0.05 0.15 -0.04 2.70 2.90 1bxbB1 GLN 376 H 0.06 0.52 -0.18 -0.55 8.47 8.33 1bxbB1 GLN 376 HA 0.05 -0.01 0.33 -0.75 4.36 3.98 1bxbB1 GLN 376 HB2 0.04 0.02 0.11 -0.04 2.15 2.28 1bxbB1 GLN 376 HB3 0.05 0.10 0.15 -0.04 2.02 2.28 1bxbB1 GLN 376 HG2 0.03 -0.01 -0.03 -0.04 2.40 2.35 1bxbB1 GLN 376 HG3 0.04 -0.01 -0.19 -0.04 2.39 2.19 1bxbB1 GLN 376 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 1bxbB1 GLN 376 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 1bxbB1 LEU 377 H 0.13 0.48 -0.26 -0.55 8.37 8.17 1bxbB1 LEU 377 HA 0.17 -0.01 0.42 -0.75 4.35 4.17 1bxbB1 LEU 377 HB2 0.18 0.17 0.20 -0.04 1.64 2.16 1bxbB1 LEU 377 HB3 0.38 0.04 -0.02 -0.04 1.64 1.99 1bxbB1 LEU 377 HG 0.25 -0.04 -0.00 -0.04 1.64 1.81 1bxbB1 LEU 377 HD13 0.11 -0.00 -0.01 -0.04 0.93 0.98 1bxbB1 LEU 377 HD23 0.09 -0.01 -0.11 -0.04 0.89 0.83 1bxbB1 ALA 378 H 0.22 0.48 -0.17 -0.55 8.40 8.38 1bxbB1 ALA 378 HA -0.02 0.04 0.47 -0.75 4.34 4.07 1bxbB1 ALA 378 HB3 0.12 0.03 0.13 -0.04 1.41 1.66 1bxbB1 VAL 379 H 0.05 0.60 -0.03 -0.55 8.24 8.31 1bxbB1 VAL 379 HA -0.10 -0.02 0.44 -0.75 4.13 3.70 1bxbB1 VAL 379 HB 0.01 0.14 0.16 -0.04 2.12 2.39 1bxbB1 VAL 379 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.80 1bxbB1 VAL 379 HG23 0.01 0.02 0.03 -0.04 0.95 0.97 1bxbB1 GLU 380 H 0.04 0.53 -0.20 -0.55 8.60 8.43 1bxbB1 GLU 380 HA -0.05 0.02 0.49 -0.75 4.29 4.00 1bxbB1 GLU 380 HB2 0.03 0.10 0.14 -0.04 2.09 2.32 1bxbB1 GLU 380 HB3 -0.06 -0.07 -0.02 -0.04 1.99 1.80 1bxbB1 GLU 380 HG2 -0.02 -0.04 0.00 -0.04 2.34 2.24 1bxbB1 GLU 380 HG3 0.01 0.13 0.04 -0.04 2.34 2.47 1bxbB1 TYR 381 H 0.17 0.63 -0.04 -0.55 8.29 8.49 1bxbB1 TYR 381 HA 0.01 0.05 0.65 -0.75 4.56 4.52 1bxbB1 TYR 381 HB2 0.05 0.10 0.24 -0.04 3.06 3.41 1bxbB1 TYR 381 HB3 -0.03 0.03 -0.04 -0.04 2.98 2.89 1bxbB1 TYR 381 HD2 0.22 0.13 -0.01 -0.04 7.15 7.45 1bxbB1 TYR 381 HE2 0.11 -0.04 -0.13 -0.04 6.85 6.74 1bxbB1 LEU 382 H -0.22 0.59 -0.04 -0.55 8.37 8.15 1bxbB1 LEU 382 HA -0.43 0.03 0.42 -0.75 4.35 3.62 1bxbB1 LEU 382 HB2 -0.30 0.12 0.20 -0.04 1.64 1.62 1bxbB1 LEU 382 HB3 -0.26 -0.03 -0.12 -0.04 1.64 1.19 1bxbB1 LEU 382 HG -1.09 0.03 0.00 -0.04 1.64 0.55 1bxbB1 LEU 382 HD13 -0.26 -0.05 -0.09 -0.04 0.93 0.49 1bxbB1 LEU 382 HD23 -0.58 0.00 -0.02 -0.04 0.89 0.25 1bxbB1 LEU 383 H -0.13 0.45 -0.18 -0.55 8.37 7.97 1bxbB1 LEU 383 HA -0.10 0.05 0.57 -0.75 4.35 4.12 1bxbB1 LEU 383 HB2 -0.08 0.00 0.15 -0.04 1.64 1.67 1bxbB1 LEU 383 HB3 -0.07 -0.04 0.10 -0.04 1.64 1.60 1bxbB1 LEU 383 HG -0.09 0.07 0.04 -0.04 1.64 1.62 1bxbB1 LEU 383 HD13 -0.05 -0.03 -0.04 -0.04 0.93 0.77 1bxbB1 LEU 383 HD23 -0.07 -0.01 0.01 -0.04 0.89 0.79 1bxbB1 GLY 384 H -0.11 0.34 -0.64 -0.55 8.43 7.48 1bxbB1 GLY 384 HA2 -0.09 0.15 0.35 -0.51 4.01 3.91 1bxbB1 GLY 384 HA3 -0.06 0.03 0.49 -0.51 4.01 3.96 1bxbB1 VAL 385 H -0.12 0.47 -0.03 -0.55 8.24 8.02 1bxbB1 VAL 385 HA -0.07 0.11 0.53 -0.75 4.13 3.95 1bxbB1 VAL 385 HB -0.08 0.03 0.10 -0.04 2.12 2.13 1bxbB1 VAL 385 HG13 -0.06 -0.04 -0.10 -0.04 0.97 0.74 1bxbB1 VAL 385 HG23 -0.05 0.00 -0.03 -0.04 0.95 0.83 1bxbB1 ARG 386 H -0.27 0.25 -0.10 -0.55 8.46 7.78 1bxbB1 ARG 386 HA -0.18 0.17 0.86 -0.75 4.34 4.43 1bxbB1 ARG 386 HB2 -0.76 0.01 -0.16 -0.04 1.90 0.95 1bxbB1 ARG 386 HB3 -0.46 -0.06 -0.05 -0.04 1.80 1.19 1bxbB1 ARG 386 HG2 -0.10 0.07 -0.11 -0.04 1.67 1.48 1bxbB1 ARG 386 HG3 -0.13 -0.05 -0.38 -0.04 1.67 1.06 1bxbB1 ARG 386 HD2 0.00 -0.01 -0.06 -0.04 3.22 3.11 1bxbB1 ARG 386 HD3 0.00 0.02 -0.05 -0.04 3.22 3.15 1bxbB1 GLY 387 H -0.12 0.07 0.02 -0.55 8.43 7.85 1bxbB1 GLY 387 HA2 -0.03 0.16 -0.15 -0.51 4.01 3.48 1bxbB1 GLY 387 HA3 0.01 0.03 0.14 -0.51 4.01 3.67