============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. TYR 5 0.840 7.934 -21.995 -14.048 -99.200 -91.000 PHE 7 1.000 7.781 -17.472 -9.918 -99.200 -91.000 TYR 44 0.840 13.020 -1.243 -19.570 -99.200 -91.000 HIS 57 0.900 19.261 -0.757 -22.375 -99.200 -91.000 PHE 61 1.000 23.903 -10.807 -24.774 -99.200 -91.000 HIS 75 0.900 25.519 -9.360 -15.875 -99.200 -91.000 TYR 76 0.840 19.792 -13.626 -17.173 -99.200 -91.000 PHE 79 1.000 28.157 -16.107 -13.709 -99.200 -91.000 PHE 90 1.000 7.924 -11.240 -20.157 -99.200 -91.000 TYR 96 0.840 -0.079 -1.942 -19.734 -99.200 -91.000 TYR 108 0.840 -8.036 -9.279 -24.380 -99.200 -91.000 HIS 118 0.900 -8.768 -8.886 -19.724 -99.200 -91.000 HIS 134 0.900 14.597 -24.366 -20.586 -99.200 -91.000 PHE 153 1.000 6.971 -7.534 -15.359 -99.200 -91.000 HIS 168 0.900 6.603 -29.278 -8.945 -99.200 -91.000 PHE 171 1.000 6.874 -16.364 -5.025 -99.200 -91.000 HIS 173 0.900 12.778 -9.335 -1.835 -99.200 -91.000 TYR 179 0.840 29.811 -1.914 9.591 -99.200 -91.000 HIS 193 0.900 8.935 -1.213 4.452 -99.200 -91.000 PHE 227 1.000 12.472 -9.198 14.756 -99.200 -91.000 TYR 245 0.840 34.981 -14.590 -13.665 -99.200 -91.000 TYR 259 0.840 15.306 -23.926 1.350 -99.200 -91.000 PHE 264 1.000 12.201 -25.655 -7.200 -99.200 -91.000 TRP 276 1.040 31.485 -21.723 -12.570 -99.200 -91.000 TRP6 276 1.020 31.436 -19.849 -14.003 -99.200 -91.000 PHE 281 1.000 45.838 -21.644 -10.204 -99.200 -91.000 TYR 298 0.840 27.584 5.099 -26.961 -99.200 -91.000 TYR 305 0.840 31.639 1.281 -24.637 -99.200 -91.000 HIS 314 0.900 35.033 -13.345 -20.579 -99.200 -91.000 PHE 353 1.000 24.442 2.052 -33.560 -99.200 -91.000 TYR 355 0.840 31.613 12.619 -38.324 -99.200 -91.000 PHE 367 1.000 49.212 6.658 -30.814 -99.200 -91.000 TYR 375 0.840 42.015 -0.343 -34.067 -99.200 -91.000 TYR 389 0.840 45.224 0.629 -45.478 -99.200 -91.000 HIS 392 0.900 44.646 9.249 -42.323 -99.200 -91.000 PHE 404 1.000 29.635 8.203 -38.775 -99.200 -91.000 TYR 410 0.840 37.712 8.867 -52.834 -99.200 -91.000 TRP 419 1.040 27.430 -0.154 -50.400 -99.200 -91.000 TRP6 419 1.020 27.837 -2.458 -50.663 -99.200 -91.000 TYR 449 0.840 37.153 -16.085 -34.929 -99.200 -91.000 HIS 458 0.900 26.895 -9.658 -38.421 -99.200 -91.000 HIS 460 0.900 26.533 -4.706 -39.510 -99.200 -91.000 TYR 462 0.840 24.797 3.933 -42.183 -99.200 -91.000 HIS 497 0.900 49.534 -2.825 -35.812 -99.200 -91.000 TRP 499 1.040 46.712 -9.809 -32.904 -99.200 -91.000 TRP6 499 1.020 44.477 -9.088 -32.671 -99.200 -91.000 PHE 500 1.000 44.542 -2.039 -37.562 -99.200 -91.000 PHE 505 1.000 32.784 -10.889 -36.223 -99.200 -91.000 HIS 506 0.900 28.611 -5.383 -31.581 -99.200 -91.000 PHE 509 1.000 26.771 -8.282 -27.726 -99.200 -91.000 HIS 517 0.900 35.635 -14.217 -29.683 -99.200 -91.000 PHE 520 1.000 37.172 -9.377 -27.174 -99.200 -91.000 PHE 523 1.000 43.133 -5.894 -28.302 -99.200 -91.000 PHE 530 1.000 53.326 -1.850 -27.808 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1mB1 MET 1 HA -0.07 -0.00 0.17 -0.75 4.52 3.87 1s1mB1 MET 1 HB2 -0.05 -0.03 0.02 -0.04 2.15 2.05 1s1mB1 MET 1 HB3 -0.06 -0.07 0.05 -0.04 2.03 1.91 1s1mB1 MET 1 HG2 -0.10 0.16 -0.39 -0.04 2.63 2.26 1s1mB1 MET 1 HG3 -0.07 -0.04 -0.13 -0.04 2.56 2.28 1s1mB1 MET 1 HE3 -0.08 -0.01 -0.24 -0.04 2.10 1.73 1s1mB1 THR 2 H -0.13 0.10 0.09 -0.55 8.28 7.79 1s1mB1 THR 2 HA -0.15 -0.04 0.57 -0.75 4.39 4.01 1s1mB1 THR 2 HB -0.56 0.07 0.09 -0.04 4.32 3.88 1s1mB1 THR 2 HG23 -0.30 0.02 0.03 -0.04 1.22 0.93 1s1mB1 THR 3 H -0.14 -0.02 0.22 -0.55 8.28 7.79 1s1mB1 THR 3 HA -0.25 0.30 0.60 -0.75 4.39 4.28 1s1mB1 THR 3 HB -0.11 -0.12 0.06 -0.04 4.32 4.11 1s1mB1 THR 3 HG23 -0.48 0.04 -0.24 -0.04 1.22 0.50 1s1mB1 ASN 4 H -0.42 0.61 0.30 -0.55 8.53 8.47 1s1mB1 ASN 4 HA -0.38 0.30 1.03 -0.75 4.76 4.96 1s1mB1 ASN 4 HB2 -0.78 -0.10 0.14 -0.04 2.88 2.11 1s1mB1 ASN 4 HB3 -1.94 -0.05 -0.04 -0.04 2.79 0.71 1s1mB1 ASN 4 HD21 -0.19 -0.01 0.06 -0.04 7.03 6.85 1s1mB1 ASN 4 HD22 -0.30 0.30 0.20 -0.04 7.74 7.90 1s1mB1 TYR 5 H -0.18 0.73 0.31 -0.55 8.29 8.59 1s1mB1 TYR 5 HA -0.33 0.26 1.05 -0.75 4.56 4.79 1s1mB1 TYR 5 HB2 -0.49 0.02 0.13 -0.04 3.06 2.67 1s1mB1 TYR 5 HB3 -1.06 -0.09 -0.07 -0.04 2.98 1.71 1s1mB1 TYR 5 HD2 -0.15 0.09 -0.09 -0.04 7.15 6.96 1s1mB1 TYR 5 HE2 -0.03 0.06 -0.16 -0.04 6.85 6.67 1s1mB1 ILE 6 H -0.27 0.71 0.33 -0.55 8.25 8.47 1s1mB1 ILE 6 HA -0.15 0.19 0.88 -0.75 4.18 4.35 1s1mB1 ILE 6 HB -0.08 -0.09 0.12 -0.04 1.89 1.79 1s1mB1 ILE 6 HG12 0.29 0.14 -0.36 -0.04 1.49 1.52 1s1mB1 ILE 6 HG13 0.09 0.04 -0.33 -0.04 1.21 0.96 1s1mB1 ILE 6 HG23 -0.02 -0.02 -0.20 -0.04 0.93 0.65 1s1mB1 ILE 6 HD13 0.06 -0.01 -0.18 -0.04 0.88 0.71 1s1mB1 PHE 7 H -0.32 0.66 0.29 -0.55 8.34 8.43 1s1mB1 PHE 7 HA -0.05 0.17 0.99 -0.75 4.62 4.98 1s1mB1 PHE 7 HB2 -0.26 -0.05 0.17 -0.04 3.15 2.98 1s1mB1 PHE 7 HB3 -0.03 -0.02 0.06 -0.04 3.06 3.03 1s1mB1 PHE 7 HD2 -0.70 0.03 -0.03 -0.04 7.28 6.53 1s1mB1 PHE 7 HE2 -0.25 0.00 -0.08 -0.04 7.38 7.02 1s1mB1 PHE 7 HZ -0.26 0.02 -0.08 -0.04 7.32 6.96 1s1mB1 VAL 8 H 0.09 1.06 0.43 -0.55 8.24 9.27 1s1mB1 VAL 8 HA 0.10 0.35 1.07 -0.75 4.13 4.89 1s1mB1 VAL 8 HB 0.01 -0.12 0.10 -0.04 2.12 2.07 1s1mB1 VAL 8 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 1s1mB1 VAL 8 HG23 -0.03 0.02 -0.22 -0.04 0.95 0.69 1s1mB1 THR 9 H 0.17 0.81 0.45 -0.55 8.28 9.16 1s1mB1 THR 9 HA 0.12 0.26 1.10 -0.75 4.39 5.11 1s1mB1 THR 9 HB 0.24 -0.02 0.07 -0.04 4.32 4.57 1s1mB1 THR 9 HG23 0.18 0.01 -0.19 -0.04 1.22 1.17 1s1mB1 GLY 10 H 0.10 0.31 0.29 -0.55 8.43 8.59 1s1mB1 GLY 10 HA2 -0.23 0.10 1.18 -0.51 4.01 4.55 1s1mB1 GLY 10 HA3 -0.04 -0.03 0.38 -0.51 4.01 3.81 1s1mB1 GLY 11 H -0.34 1.30 0.56 -0.55 8.43 9.41 1s1mB1 GLY 11 HA2 0.11 0.14 0.97 -0.51 4.01 4.72 1s1mB1 GLY 11 HA3 0.12 0.03 0.35 -0.51 4.01 4.00 1s1mB1 VAL 12 H 0.06 0.23 0.15 -0.55 8.24 8.13 1s1mB1 VAL 12 HA 0.05 0.05 0.46 -0.75 4.13 3.94 1s1mB1 VAL 12 HB -0.00 -0.01 0.44 -0.04 2.12 2.51 1s1mB1 VAL 12 HG13 0.03 0.01 -0.02 -0.04 0.97 0.95 1s1mB1 VAL 12 HG23 0.02 0.04 -0.25 -0.04 0.95 0.73 1s1mB1 VAL 13 H -0.00 0.58 0.37 -0.55 8.24 8.64 1s1mB1 VAL 13 HA 0.02 0.21 1.09 -0.75 4.13 4.70 1s1mB1 VAL 13 HB 0.01 -0.02 0.07 -0.04 2.12 2.13 1s1mB1 VAL 13 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.79 1s1mB1 VAL 13 HG23 -0.00 0.02 -0.14 -0.04 0.95 0.78 1s1mB1 SER 14 H 0.02 0.11 0.07 -0.55 8.46 8.11 1s1mB1 SER 14 HA 0.01 0.15 0.58 -0.75 4.49 4.48 1s1mB1 SER 14 HB2 0.03 -0.12 0.16 -0.04 3.95 3.98 1s1mB1 SER 14 HB3 0.03 0.02 0.04 -0.04 3.93 3.99 1s1mB1 SER 15 H 0.01 0.08 0.13 -0.55 8.46 8.13 1s1mB1 SER 15 HA 0.00 -0.09 0.34 -0.75 4.49 3.99 1s1mB1 SER 15 HB2 0.00 0.20 -0.10 -0.04 3.95 4.01 1s1mB1 SER 15 HB3 0.00 0.02 0.15 -0.04 3.93 4.06 1s1mB1 LEU 16 H -0.01 -0.02 -0.22 -0.55 8.37 7.57 1s1mB1 LEU 16 HA -0.03 0.29 0.58 -0.75 4.35 4.44 1s1mB1 LEU 16 HB2 -0.04 -0.12 -0.04 -0.04 1.64 1.40 1s1mB1 LEU 16 HB3 -0.05 0.03 -0.11 -0.04 1.64 1.47 1s1mB1 LEU 16 HG -0.02 0.15 -0.34 -0.04 1.64 1.38 1s1mB1 LEU 16 HD13 -0.06 -0.03 -0.03 -0.04 0.93 0.77 1s1mB1 LEU 16 HD23 -0.03 -0.00 -0.12 -0.04 0.89 0.70 1s1mB1 GLY 17 H -0.03 -0.07 -0.10 -0.55 8.43 7.67 1s1mB1 GLY 17 HA2 -0.08 -0.03 0.22 -0.51 4.01 3.61 1s1mB1 GLY 17 HA3 -0.07 0.33 0.58 -0.51 4.01 4.34 1s1mB1 LYS 18 H -0.04 -0.02 -0.04 -0.55 8.42 7.77 1s1mB1 LYS 18 HA -0.05 0.20 0.27 -0.75 4.32 3.99 1s1mB1 LYS 18 HB2 -0.02 -0.04 0.02 -0.04 1.87 1.78 1s1mB1 LYS 18 HB3 -0.00 -0.04 -0.05 -0.04 1.79 1.65 1s1mB1 LYS 18 HG2 0.00 0.04 -0.23 -0.04 1.46 1.23 1s1mB1 LYS 18 HG3 -0.02 0.07 -0.15 -0.04 1.46 1.31 1s1mB1 LYS 18 HD2 0.02 -0.00 -0.55 -0.04 1.69 1.12 1s1mB1 LYS 18 HD3 -0.01 -0.07 -0.11 -0.04 1.68 1.44 1s1mB1 LYS 18 HE2 0.02 -0.08 -0.17 -0.04 2.99 2.72 1s1mB1 LYS 18 HE3 0.04 0.38 0.08 -0.04 2.99 3.44 1s1mB1 GLY 19 H -0.01 0.02 -0.13 -0.55 8.43 7.76 1s1mB1 GLY 19 HA2 0.15 0.16 0.37 -0.51 4.01 4.18 1s1mB1 GLY 19 HA3 0.07 0.01 0.26 -0.51 4.01 3.85 1s1mB1 ILE 20 H -0.16 -0.01 -0.32 -0.55 8.25 7.21 1s1mB1 ILE 20 HA -0.28 0.10 0.29 -0.75 4.18 3.53 1s1mB1 ILE 20 HB -0.22 -0.05 0.04 -0.04 1.89 1.62 1s1mB1 ILE 20 HG12 -0.15 0.07 -0.03 -0.04 1.49 1.34 1s1mB1 ILE 20 HG13 -0.54 -0.03 -0.08 -0.04 1.21 0.52 1s1mB1 ILE 20 HG23 -0.23 0.03 -0.18 -0.04 0.93 0.51 1s1mB1 ILE 20 HD13 -0.49 -0.01 -0.04 -0.04 0.88 0.29 1s1mB1 ALA 21 H -0.14 0.49 -0.23 -0.55 8.40 7.98 1s1mB1 ALA 21 HA -0.21 0.03 0.42 -0.75 4.34 3.83 1s1mB1 ALA 21 HB3 -0.10 0.01 -0.02 -0.04 1.41 1.25 1s1mB1 ALA 22 H -0.10 0.57 -0.23 -0.55 8.40 8.10 1s1mB1 ALA 22 HA -0.12 0.06 0.47 -0.75 4.34 4.00 1s1mB1 ALA 22 HB3 -0.10 0.02 0.04 -0.04 1.41 1.32 1s1mB1 ALA 23 H -0.13 0.58 -0.13 -0.55 8.40 8.17 1s1mB1 ALA 23 HA -0.13 0.03 0.29 -0.75 4.34 3.78 1s1mB1 ALA 23 HB3 -0.27 0.04 -0.05 -0.04 1.41 1.09 1s1mB1 SER 24 H -0.61 0.65 -0.22 -0.55 8.46 7.72 1s1mB1 SER 24 HA -0.65 0.04 0.31 -0.75 4.49 3.43 1s1mB1 SER 24 HB2 -0.31 0.04 -0.03 -0.04 3.95 3.61 1s1mB1 SER 24 HB3 -0.33 -0.12 -0.12 -0.04 3.93 3.32 1s1mB1 LEU 25 H -0.21 0.52 -0.29 -0.55 8.37 7.85 1s1mB1 LEU 25 HA -0.10 -0.04 0.43 -0.75 4.35 3.89 1s1mB1 LEU 25 HB2 -0.10 -0.04 0.03 -0.04 1.64 1.49 1s1mB1 LEU 25 HB3 -0.11 0.10 0.11 -0.04 1.64 1.70 1s1mB1 LEU 25 HG -0.05 0.04 -0.32 -0.04 1.64 1.27 1s1mB1 LEU 25 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 1s1mB1 LEU 25 HD23 -0.05 -0.00 -0.14 -0.04 0.89 0.66 1s1mB1 ALA 26 H -0.14 0.78 -0.16 -0.55 8.40 8.34 1s1mB1 ALA 26 HA -0.05 -0.01 0.32 -0.75 4.34 3.85 1s1mB1 ALA 26 HB3 -0.08 0.02 -0.00 -0.04 1.41 1.31 1s1mB1 ALA 27 H -0.05 0.59 -0.22 -0.55 8.40 8.17 1s1mB1 ALA 27 HA 0.20 0.04 0.29 -0.75 4.34 4.12 1s1mB1 ALA 27 HB3 0.12 0.02 0.11 -0.04 1.41 1.62 1s1mB1 ILE 28 H -0.03 0.46 -0.18 -0.55 8.25 7.95 1s1mB1 ILE 28 HA 0.07 -0.02 0.42 -0.75 4.18 3.90 1s1mB1 ILE 28 HB -0.01 0.11 0.11 -0.04 1.89 2.06 1s1mB1 ILE 28 HG12 -0.03 -0.09 0.04 -0.04 1.49 1.37 1s1mB1 ILE 28 HG13 -0.08 0.40 0.20 -0.04 1.21 1.68 1s1mB1 ILE 28 HG23 0.02 -0.04 -0.10 -0.04 0.93 0.77 1s1mB1 ILE 28 HD13 -0.06 -0.05 0.03 -0.04 0.88 0.76 1s1mB1 LEU 29 H 0.01 0.53 -0.14 -0.55 8.37 8.22 1s1mB1 LEU 29 HA 0.03 0.04 0.30 -0.75 4.35 3.96 1s1mB1 LEU 29 HB2 0.01 0.11 0.04 -0.04 1.64 1.76 1s1mB1 LEU 29 HB3 0.02 -0.03 -0.11 -0.04 1.64 1.49 1s1mB1 LEU 29 HG -0.00 0.06 -0.04 -0.04 1.64 1.62 1s1mB1 LEU 29 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.71 1s1mB1 LEU 29 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.76 1s1mB1 GLU 30 H 0.06 0.58 -0.17 -0.55 8.60 8.53 1s1mB1 GLU 30 HA 0.05 0.22 0.58 -0.75 4.29 4.38 1s1mB1 GLU 30 HB2 0.09 0.07 0.13 -0.04 2.09 2.33 1s1mB1 GLU 30 HB3 0.13 0.09 0.09 -0.04 1.99 2.25 1s1mB1 GLU 30 HG2 0.07 -0.01 0.04 -0.04 2.34 2.40 1s1mB1 GLU 30 HG3 0.06 0.10 0.16 -0.04 2.34 2.62 1s1mB1 ALA 31 H 0.11 0.49 -0.23 -0.55 8.40 8.23 1s1mB1 ALA 31 HA 0.08 0.01 0.44 -0.75 4.34 4.12 1s1mB1 ALA 31 HB3 0.14 0.00 0.17 -0.04 1.41 1.68 1s1mB1 ARG 32 H 0.05 0.22 -1.16 -0.55 8.46 7.02 1s1mB1 ARG 32 HA 0.03 0.18 0.62 -0.75 4.34 4.41 1s1mB1 ARG 32 HB2 0.03 0.12 0.05 -0.04 1.90 2.06 1s1mB1 ARG 32 HB3 0.03 -0.02 0.04 -0.04 1.80 1.81 1s1mB1 ARG 32 HG2 0.03 -0.04 -0.23 -0.04 1.67 1.39 1s1mB1 ARG 32 HG3 0.03 -0.07 -0.15 -0.04 1.67 1.44 1s1mB1 ARG 32 HD2 0.02 -0.02 -0.13 -0.04 3.22 3.05 1s1mB1 ARG 32 HD3 0.02 0.53 -0.10 -0.04 3.22 3.63 1s1mB1 GLY 33 H 0.04 0.52 -0.11 -0.55 8.43 8.34 1s1mB1 GLY 33 HA2 0.02 -0.01 0.33 -0.51 4.01 3.85 1s1mB1 GLY 33 HA3 0.02 0.02 0.38 -0.51 4.01 3.92 1s1mB1 LEU 34 H 0.03 0.36 -0.02 -0.55 8.37 8.19 1s1mB1 LEU 34 HA 0.01 0.17 0.72 -0.75 4.35 4.50 1s1mB1 LEU 34 HB2 0.02 -0.01 -0.19 -0.04 1.64 1.42 1s1mB1 LEU 34 HB3 0.01 -0.07 -0.13 -0.04 1.64 1.41 1s1mB1 LEU 34 HG 0.02 0.11 -0.25 -0.04 1.64 1.48 1s1mB1 LEU 34 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.77 1s1mB1 LEU 34 HD23 0.01 0.01 -0.10 -0.04 0.89 0.78 1s1mB1 ASN 35 H 0.01 0.17 0.16 -0.55 8.53 8.32 1s1mB1 ASN 35 HA 0.05 0.14 0.83 -0.75 4.76 5.03 1s1mB1 ASN 35 HB2 0.00 0.06 0.11 -0.04 2.88 3.01 1s1mB1 ASN 35 HB3 -0.00 -0.09 0.26 -0.04 2.79 2.91 1s1mB1 ASN 35 HD21 -0.29 0.16 0.11 -0.04 7.03 6.97 1s1mB1 ASN 35 HD22 -0.11 -0.03 0.02 -0.04 7.74 7.58 1s1mB1 VAL 36 H 0.06 0.24 0.21 -0.55 8.24 8.20 1s1mB1 VAL 36 HA -0.03 0.36 1.08 -0.75 4.13 4.77 1s1mB1 VAL 36 HB 0.01 -0.03 0.02 -0.04 2.12 2.07 1s1mB1 VAL 36 HG13 -0.07 -0.01 -0.16 -0.04 0.97 0.69 1s1mB1 VAL 36 HG23 -0.00 -0.01 -0.42 -0.04 0.95 0.48 1s1mB1 THR 37 H -0.21 0.54 0.39 -0.55 8.28 8.46 1s1mB1 THR 37 HA -0.18 0.08 0.64 -0.75 4.39 4.17 1s1mB1 THR 37 HB -0.92 0.08 -0.11 -0.04 4.32 3.33 1s1mB1 THR 37 HG23 -0.59 0.05 -0.10 -0.04 1.22 0.55 1s1mB1 ILE 38 H -0.18 0.29 0.20 -0.55 8.25 8.01 1s1mB1 ILE 38 HA -0.26 0.24 0.99 -0.75 4.18 4.40 1s1mB1 ILE 38 HB -0.81 -0.07 -0.01 -0.04 1.89 0.96 1s1mB1 ILE 38 HG12 -0.33 0.03 -0.12 -0.04 1.49 1.04 1s1mB1 ILE 38 HG13 -0.25 -0.09 -0.81 -0.04 1.21 0.01 1s1mB1 ILE 38 HG23 -0.96 -0.02 -0.07 -0.04 0.93 -0.16 1s1mB1 ILE 38 HD13 -0.33 -0.01 -0.15 -0.04 0.88 0.35 1s1mB1 MET 39 H -0.16 0.67 0.41 -0.55 8.47 8.85 1s1mB1 MET 39 HA 0.08 0.22 0.90 -0.75 4.52 4.97 1s1mB1 MET 39 HB2 0.08 0.01 0.01 -0.04 2.15 2.21 1s1mB1 MET 39 HB3 0.04 0.10 -0.09 -0.04 2.03 2.04 1s1mB1 MET 39 HG2 -0.00 0.05 -0.03 -0.04 2.63 2.60 1s1mB1 MET 39 HG3 0.03 -0.12 -0.16 -0.04 2.56 2.27 1s1mB1 MET 39 HE3 0.26 0.08 -0.08 -0.04 2.10 2.32 1s1mB1 LYS 40 H 0.07 0.84 0.36 -0.55 8.42 9.13 1s1mB1 LYS 40 HA -0.03 0.24 1.04 -0.75 4.32 4.82 1s1mB1 LYS 40 HB2 0.16 -0.03 -0.03 -0.04 1.87 1.93 1s1mB1 LYS 40 HB3 0.00 -0.01 0.23 -0.04 1.79 1.98 1s1mB1 LYS 40 HG2 -0.04 -0.18 -0.04 -0.04 1.46 1.15 1s1mB1 LYS 40 HG3 -0.09 -0.01 -0.29 -0.04 1.46 1.02 1s1mB1 LYS 40 HD2 -0.02 0.31 0.08 -0.04 1.69 2.01 1s1mB1 LYS 40 HD3 0.08 -0.07 -0.05 -0.04 1.68 1.60 1s1mB1 LYS 40 HE2 -0.05 0.08 -0.07 -0.04 2.99 2.91 1s1mB1 LYS 40 HE3 0.01 -0.04 -0.11 -0.04 2.99 2.81 1s1mB1 LEU 41 H -0.30 0.63 0.25 -0.55 8.37 8.40 1s1mB1 LEU 41 HA -0.95 0.24 0.92 -0.75 4.35 3.80 1s1mB1 LEU 41 HB2 -0.73 0.05 0.16 -0.04 1.64 1.08 1s1mB1 LEU 41 HB3 -2.03 -0.06 0.02 -0.04 1.64 -0.47 1s1mB1 LEU 41 HG -2.07 0.02 -0.06 -0.04 1.64 -0.51 1s1mB1 LEU 41 HD13 -0.35 0.01 -0.37 -0.04 0.93 0.18 1s1mB1 LEU 41 HD23 -0.46 0.00 -0.10 -0.04 0.89 0.29 1s1mB1 ASP 42 H -0.33 0.75 0.35 -0.55 8.40 8.62 1s1mB1 ASP 42 HA -0.18 0.13 0.90 -0.75 4.63 4.73 1s1mB1 ASP 42 HB2 -0.40 0.06 0.09 -0.04 2.71 2.42 1s1mB1 ASP 42 HB3 -1.12 -0.05 -0.01 -0.04 2.70 1.47 1s1mB1 PRO 43 HA 0.09 0.09 0.48 -0.51 4.44 4.59 1s1mB1 PRO 43 HB2 0.06 -0.09 0.08 -0.04 2.28 2.28 1s1mB1 PRO 43 HB3 0.11 0.21 -0.12 -0.04 2.02 2.17 1s1mB1 PRO 43 HG2 0.09 -0.09 -0.17 -0.04 2.03 1.82 1s1mB1 PRO 43 HG3 0.17 0.34 -0.36 -0.04 2.03 2.14 1s1mB1 PRO 43 HD2 -0.02 0.00 0.10 -0.04 3.68 3.72 1s1mB1 PRO 43 HD3 0.04 0.34 0.30 -0.04 3.65 4.29 1s1mB1 TYR 44 H -0.20 0.50 0.13 -0.55 8.29 8.18 1s1mB1 TYR 44 HA 0.01 0.20 0.63 -0.75 4.56 4.65 1s1mB1 TYR 44 HB2 0.01 -0.11 0.15 -0.04 3.06 3.06 1s1mB1 TYR 44 HB3 0.03 0.13 0.06 -0.04 2.98 3.15 1s1mB1 TYR 44 HD2 0.04 0.04 -0.20 -0.04 7.15 6.98 1s1mB1 TYR 44 HE2 0.05 0.02 -0.13 -0.04 6.85 6.76 1s1mB1 ILE 45 H 0.13 0.18 0.12 -0.55 8.25 8.13 1s1mB1 ILE 45 HA 0.06 0.05 0.48 -0.75 4.18 4.01 1s1mB1 ILE 45 HB 0.01 -0.00 0.07 -0.04 1.89 1.92 1s1mB1 ILE 45 HG12 -0.10 0.07 -0.02 -0.04 1.49 1.39 1s1mB1 ILE 45 HG13 -0.12 0.02 -0.08 -0.04 1.21 0.99 1s1mB1 ILE 45 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.80 1s1mB1 ILE 45 HD13 -0.03 -0.03 -0.05 -0.04 0.88 0.73 1s1mB1 ASN 46 H 0.14 -0.00 -0.15 -0.55 8.53 7.98 1s1mB1 ASN 46 HA 0.04 0.07 0.36 -0.75 4.76 4.48 1s1mB1 ASN 46 HB2 0.05 -0.01 -0.17 -0.04 2.88 2.71 1s1mB1 ASN 46 HB3 -0.03 0.08 0.01 -0.04 2.79 2.81 1s1mB1 ASN 46 HD21 -0.18 0.02 -0.01 -0.04 7.03 6.82 1s1mB1 ASN 46 HD22 -0.13 0.07 -0.05 -0.04 7.74 7.58 1s1mB1 VAL 47 H 0.06 0.13 0.17 -0.55 8.24 8.05 1s1mB1 VAL 47 HA 0.11 -0.01 0.40 -0.75 4.13 3.88 1s1mB1 VAL 47 HB 0.05 -0.01 0.12 -0.04 2.12 2.24 1s1mB1 VAL 47 HG13 0.07 0.00 -0.08 -0.04 0.97 0.92 1s1mB1 VAL 47 HG23 0.08 0.01 -0.22 -0.04 0.95 0.78 1s1mB1 ASP 48 H 0.07 0.14 -0.13 -0.55 8.40 7.93 1s1mB1 ASP 48 HA 0.12 0.21 0.54 -0.75 4.63 4.75 1s1mB1 ASP 48 HB2 0.08 0.15 0.18 -0.04 2.71 3.07 1s1mB1 ASP 48 HB3 0.07 0.11 -0.10 -0.04 2.70 2.74 1s1mB1 PRO 49 HA -0.16 0.04 0.37 -0.51 4.44 4.18 1s1mB1 PRO 49 HB2 0.24 0.16 -0.30 -0.04 2.28 2.33 1s1mB1 PRO 49 HB3 0.31 0.00 -0.07 -0.04 2.02 2.23 1s1mB1 PRO 49 HG2 0.15 -0.02 -0.19 -0.04 2.03 1.93 1s1mB1 PRO 49 HG3 0.21 -0.03 -0.07 -0.04 2.03 2.10 1s1mB1 PRO 49 HD2 0.10 0.39 0.17 -0.04 3.68 4.30 1s1mB1 PRO 49 HD3 0.15 0.15 0.11 -0.04 3.65 4.02 1s1mB1 GLY 50 H 0.03 0.10 -0.67 -0.55 8.43 7.34 1s1mB1 GLY 50 HA2 0.04 0.09 0.24 -0.51 4.01 3.88 1s1mB1 GLY 50 HA3 0.03 0.04 0.23 -0.51 4.01 3.80 1s1mB1 THR 51 H -0.08 -0.07 -0.98 -0.55 8.28 6.60 1s1mB1 THR 51 HA -0.05 0.20 0.83 -0.75 4.39 4.62 1s1mB1 THR 51 HB -0.05 -0.03 0.03 -0.04 4.32 4.24 1s1mB1 THR 51 HG23 -0.02 -0.01 -0.23 -0.04 1.22 0.91 1s1mB1 MET 52 H -0.25 0.17 -0.01 -0.55 8.47 7.83 1s1mB1 MET 52 HA -0.21 -0.01 0.53 -0.75 4.52 4.08 1s1mB1 MET 52 HB2 -0.96 0.03 0.19 -0.04 2.15 1.36 1s1mB1 MET 52 HB3 -0.84 0.11 -0.07 -0.04 2.03 1.19 1s1mB1 MET 52 HG2 -0.43 0.02 0.03 -0.04 2.63 2.21 1s1mB1 MET 52 HG3 -0.35 -0.01 0.06 -0.04 2.56 2.22 1s1mB1 MET 52 HE3 -0.21 -0.02 -0.10 -0.04 2.10 1.72 1s1mB1 SER 53 H -0.09 0.04 0.22 -0.55 8.46 8.08 1s1mB1 SER 53 HA -0.03 0.15 0.62 -0.75 4.49 4.48 1s1mB1 SER 53 HB2 -0.01 0.04 0.14 -0.04 3.95 4.07 1s1mB1 SER 53 HB3 -0.03 -0.03 0.19 -0.04 3.93 4.02 1s1mB1 PRO 54 HA -0.09 0.52 0.38 -0.51 4.44 4.74 1s1mB1 PRO 54 HB2 -0.67 -0.08 0.01 -0.04 2.28 1.50 1s1mB1 PRO 54 HB3 -0.47 0.03 0.01 -0.04 2.02 1.55 1s1mB1 PRO 54 HG2 -0.95 -0.05 0.13 -0.04 2.03 1.13 1s1mB1 PRO 54 HG3 -0.34 0.06 0.10 -0.04 2.03 1.81 1s1mB1 PRO 54 HD2 -0.10 0.05 0.30 -0.04 3.68 3.88 1s1mB1 PRO 54 HD3 -0.04 0.40 0.20 -0.04 3.65 4.17 1s1mB1 ILE 55 H -0.12 0.08 -0.07 -0.55 8.25 7.59 1s1mB1 ILE 55 HA -0.03 0.03 0.50 -0.75 4.18 3.92 1s1mB1 ILE 55 HB 0.01 0.01 0.07 -0.04 1.89 1.93 1s1mB1 ILE 55 HG12 0.09 0.04 0.05 -0.04 1.49 1.63 1s1mB1 ILE 55 HG13 0.05 0.04 0.02 -0.04 1.21 1.28 1s1mB1 ILE 55 HG23 0.01 0.02 -0.12 -0.04 0.93 0.81 1s1mB1 ILE 55 HD13 0.03 -0.04 -0.07 -0.04 0.88 0.75 1s1mB1 GLN 56 H -0.00 0.11 0.02 -0.55 8.47 8.05 1s1mB1 GLN 56 HA 0.01 -0.01 0.36 -0.75 4.36 3.97 1s1mB1 GLN 56 HB2 -0.00 -0.09 -0.36 -0.04 2.15 1.66 1s1mB1 GLN 56 HB3 -0.00 0.15 0.22 -0.04 2.02 2.34 1s1mB1 GLN 56 HG2 -0.00 -0.00 -0.10 -0.04 2.40 2.25 1s1mB1 GLN 56 HG3 -0.00 -0.02 -0.00 -0.04 2.39 2.32 1s1mB1 GLN 56 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 1s1mB1 GLN 56 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1s1mB1 HIS 57 H 0.07 0.85 -0.09 -0.55 8.41 8.70 1s1mB1 HIS 57 HA -0.04 -0.03 0.62 -0.75 4.63 4.42 1s1mB1 HIS 57 HB2 -0.09 -0.18 0.04 -0.04 3.26 2.99 1s1mB1 HIS 57 HB3 -0.07 0.46 -0.06 -0.04 3.20 3.48 1s1mB1 HIS 57 HD2 0.01 -0.08 0.01 -0.04 6.97 6.86 1s1mB1 HIS 57 HE1 0.02 0.00 -0.15 -0.04 7.75 7.58 1s1mB1 GLY 58 H -0.04 0.41 -0.02 -0.55 8.43 8.23 1s1mB1 GLY 58 HA2 -0.12 -0.06 0.02 -0.51 4.01 3.34 1s1mB1 GLY 58 HA3 -0.16 0.08 0.75 -0.51 4.01 4.17 1s1mB1 GLU 59 H -0.11 0.39 0.27 -0.55 8.60 8.60 1s1mB1 GLU 59 HA -0.07 0.09 0.45 -0.75 4.29 4.00 1s1mB1 GLU 59 HB2 0.07 0.13 0.04 -0.04 2.09 2.29 1s1mB1 GLU 59 HB3 0.00 -0.09 -0.02 -0.04 1.99 1.84 1s1mB1 GLU 59 HG2 0.03 -0.07 -0.32 -0.04 2.34 1.95 1s1mB1 GLU 59 HG3 0.19 0.13 -0.52 -0.04 2.34 2.10 1s1mB1 VAL 60 H 0.08 0.13 0.11 -0.55 8.24 8.00 1s1mB1 VAL 60 HA 0.12 0.22 0.79 -0.75 4.13 4.51 1s1mB1 VAL 60 HB 0.12 -0.07 0.14 -0.04 2.12 2.27 1s1mB1 VAL 60 HG13 0.08 0.01 -0.18 -0.04 0.97 0.84 1s1mB1 VAL 60 HG23 0.21 0.02 -0.10 -0.04 0.95 1.04 1s1mB1 PHE 61 H 0.07 0.32 -0.05 -0.55 8.34 8.13 1s1mB1 PHE 61 HA -0.73 0.06 0.44 -0.75 4.62 3.64 1s1mB1 PHE 61 HB2 -0.25 -0.10 -0.14 -0.04 3.15 2.63 1s1mB1 PHE 61 HB3 -0.22 0.02 -0.30 -0.04 3.06 2.52 1s1mB1 PHE 61 HD2 -0.23 -0.08 -0.26 -0.04 7.28 6.67 1s1mB1 PHE 61 HE2 0.03 0.01 -0.12 -0.04 7.38 7.26 1s1mB1 PHE 61 HZ 0.01 0.17 -0.03 -0.04 7.32 7.43 1s1mB1 VAL 62 H -2.30 0.17 0.09 -0.55 8.24 5.65 1s1mB1 VAL 62 HA -0.27 0.37 0.97 -0.75 4.13 4.45 1s1mB1 VAL 62 HB -0.33 -0.09 0.02 -0.04 2.12 1.69 1s1mB1 VAL 62 HG13 -0.02 0.08 -0.12 -0.04 0.97 0.87 1s1mB1 VAL 62 HG23 -0.08 0.02 -0.22 -0.04 0.95 0.62 1s1mB1 THR 63 H -0.09 0.44 0.02 -0.55 8.28 8.10 1s1mB1 THR 63 HA -0.05 0.23 0.66 -0.75 4.39 4.48 1s1mB1 THR 63 HB 0.08 0.23 0.06 -0.04 4.32 4.65 1s1mB1 THR 63 HG23 0.19 0.02 -0.28 -0.04 1.22 1.11 1s1mB1 GLU 64 H 0.06 0.32 0.20 -0.55 8.60 8.63 1s1mB1 GLU 64 HA 0.04 0.06 0.37 -0.75 4.29 4.01 1s1mB1 GLU 64 HB2 0.06 0.05 0.23 -0.04 2.09 2.39 1s1mB1 GLU 64 HB3 0.05 0.05 -0.05 -0.04 1.99 2.00 1s1mB1 GLU 64 HG2 0.05 -0.02 0.04 -0.04 2.34 2.38 1s1mB1 GLU 64 HG3 0.07 0.04 0.09 -0.04 2.34 2.50 1s1mB1 ASP 65 H 0.05 0.09 -0.12 -0.55 8.40 7.88 1s1mB1 ASP 65 HA 0.05 0.20 0.53 -0.75 4.63 4.65 1s1mB1 ASP 65 HB2 0.04 0.08 0.19 -0.04 2.71 2.98 1s1mB1 ASP 65 HB3 0.05 0.06 0.13 -0.04 2.70 2.90 1s1mB1 GLY 66 H 0.03 0.55 -0.63 -0.55 8.43 7.84 1s1mB1 GLY 66 HA2 0.05 -0.02 -0.00 -0.51 4.01 3.53 1s1mB1 GLY 66 HA3 0.05 0.22 0.29 -0.51 4.01 4.07 1s1mB1 ALA 67 H 0.04 -0.08 -0.33 -0.55 8.40 7.48 1s1mB1 ALA 67 HA 0.04 0.13 0.49 -0.75 4.34 4.24 1s1mB1 ALA 67 HB3 0.06 -0.01 -0.08 -0.04 1.41 1.35 1s1mB1 GLU 68 H 0.05 0.14 0.19 -0.55 8.60 8.43 1s1mB1 GLU 68 HA 0.01 0.29 0.79 -0.75 4.29 4.63 1s1mB1 GLU 68 HB2 0.05 -0.09 0.16 -0.04 2.09 2.16 1s1mB1 GLU 68 HB3 0.06 -0.04 -0.03 -0.04 1.99 1.93 1s1mB1 GLU 68 HG2 0.05 0.04 -0.03 -0.04 2.34 2.36 1s1mB1 GLU 68 HG3 0.04 0.11 -0.15 -0.04 2.34 2.30 1s1mB1 THR 69 H 0.06 0.60 0.12 -0.55 8.28 8.51 1s1mB1 THR 69 HA 0.11 0.14 0.90 -0.75 4.39 4.78 1s1mB1 THR 69 HB 0.11 0.13 -0.35 -0.04 4.32 4.17 1s1mB1 THR 69 HG23 0.10 -0.08 -0.24 -0.04 1.22 0.96 1s1mB1 ASP 70 H 0.08 0.18 0.12 -0.55 8.40 8.22 1s1mB1 ASP 70 HA 0.10 0.20 0.62 -0.75 4.63 4.80 1s1mB1 ASP 70 HB2 0.10 0.08 0.11 -0.04 2.71 2.96 1s1mB1 ASP 70 HB3 -0.04 -0.02 0.08 -0.04 2.70 2.68 1s1mB1 LEU 71 H -0.18 0.33 0.18 -0.55 8.37 8.15 1s1mB1 LEU 71 HA -0.19 0.06 0.26 -0.75 4.35 3.73 1s1mB1 LEU 71 HB2 -0.18 -0.07 0.09 -0.04 1.64 1.44 1s1mB1 LEU 71 HB3 -0.16 0.32 0.11 -0.04 1.64 1.86 1s1mB1 LEU 71 HG -0.16 -0.01 0.08 -0.04 1.64 1.51 1s1mB1 LEU 71 HD13 -0.20 -0.01 -0.34 -0.04 0.93 0.33 1s1mB1 LEU 71 HD23 -0.11 0.01 0.11 -0.04 0.89 0.86 1s1mB1 ASP 72 H -0.23 0.09 -0.50 -0.55 8.40 7.22 1s1mB1 ASP 72 HA -0.29 0.03 0.36 -0.75 4.63 3.98 1s1mB1 ASP 72 HB2 -0.26 0.05 -0.03 -0.04 2.71 2.43 1s1mB1 ASP 72 HB3 -0.44 0.07 -0.04 -0.04 2.70 2.26 1s1mB1 LEU 73 H -0.48 0.48 -0.34 -0.55 8.37 7.48 1s1mB1 LEU 73 HA -0.74 0.09 0.39 -0.75 4.35 3.35 1s1mB1 LEU 73 HB2 -0.26 0.14 -0.02 -0.04 1.64 1.46 1s1mB1 LEU 73 HB3 -0.24 0.02 -0.08 -0.04 1.64 1.30 1s1mB1 LEU 73 HG 0.04 0.07 -0.01 -0.04 1.64 1.71 1s1mB1 LEU 73 HD13 -0.19 -0.01 -0.08 -0.04 0.93 0.60 1s1mB1 LEU 73 HD23 0.09 -0.01 -0.15 -0.04 0.89 0.78 1s1mB1 GLY 74 H -0.88 0.33 -0.50 -0.55 8.43 6.83 1s1mB1 GLY 74 HA2 -1.17 0.12 0.34 -0.51 4.01 2.79 1s1mB1 GLY 74 HA3 -0.66 -0.00 0.24 -0.51 4.01 3.08 1s1mB1 HIS 75 H -0.56 0.16 -0.16 -0.55 8.41 7.30 1s1mB1 HIS 75 HA 0.14 0.05 0.28 -0.75 4.63 4.34 1s1mB1 HIS 75 HB2 -0.07 0.12 0.01 -0.04 3.26 3.29 1s1mB1 HIS 75 HB3 0.15 -0.00 -0.14 -0.04 3.20 3.16 1s1mB1 HIS 75 HD2 0.12 0.09 -0.10 -0.04 6.97 7.03 1s1mB1 HIS 75 HE1 -0.04 -0.04 -0.08 -0.04 7.75 7.55 1s1mB1 TYR 76 H -0.17 0.41 -0.24 -0.55 8.29 7.73 1s1mB1 TYR 76 HA 0.10 -0.01 0.31 -0.75 4.56 4.20 1s1mB1 TYR 76 HB2 -0.03 0.08 0.09 -0.04 3.06 3.16 1s1mB1 TYR 76 HB3 0.01 0.03 -0.02 -0.04 2.98 2.96 1s1mB1 TYR 76 HD2 -0.01 0.00 -0.11 -0.04 7.15 6.99 1s1mB1 TYR 76 HE2 -0.03 -0.03 -0.17 -0.04 6.85 6.58 1s1mB1 GLU 77 H 0.06 0.44 -0.13 -0.55 8.60 8.42 1s1mB1 GLU 77 HA 0.16 0.22 0.45 -0.75 4.29 4.37 1s1mB1 GLU 77 HB2 0.07 0.03 0.14 -0.04 2.09 2.30 1s1mB1 GLU 77 HB3 0.18 0.04 0.03 -0.04 1.99 2.20 1s1mB1 GLU 77 HG2 0.15 0.17 0.11 -0.04 2.34 2.73 1s1mB1 GLU 77 HG3 0.10 0.02 0.11 -0.04 2.34 2.52 1s1mB1 ARG 78 H 0.18 0.33 -0.34 -0.55 8.46 8.07 1s1mB1 ARG 78 HA 0.08 0.12 0.57 -0.75 4.34 4.36 1s1mB1 ARG 78 HB2 0.18 -0.00 0.05 -0.04 1.90 2.08 1s1mB1 ARG 78 HB3 0.05 -0.13 0.16 -0.04 1.80 1.83 1s1mB1 ARG 78 HG2 0.16 0.18 0.07 -0.04 1.67 2.04 1s1mB1 ARG 78 HG3 0.15 0.14 -0.00 -0.04 1.67 1.92 1s1mB1 ARG 78 HD2 0.32 -0.08 -0.07 -0.04 3.22 3.35 1s1mB1 ARG 78 HD3 0.28 0.02 -0.11 -0.04 3.22 3.37 1s1mB1 PHE 79 H 0.33 0.34 -0.44 -0.55 8.34 8.02 1s1mB1 PHE 79 HA 0.51 0.12 0.99 -0.75 4.62 5.48 1s1mB1 PHE 79 HB2 0.13 0.12 0.04 -0.04 3.15 3.40 1s1mB1 PHE 79 HB3 0.06 0.02 -0.18 -0.04 3.06 2.92 1s1mB1 PHE 79 HD2 -0.20 0.15 -0.07 -0.04 7.28 7.11 1s1mB1 PHE 79 HE2 -0.40 -0.06 -0.05 -0.04 7.38 6.82 1s1mB1 PHE 79 HZ -0.11 -0.07 -0.14 -0.04 7.32 6.97 1s1mB1 ILE 80 H 0.27 0.56 0.22 -0.55 8.25 8.74 1s1mB1 ILE 80 HA 0.22 0.19 0.91 -0.75 4.18 4.75 1s1mB1 ILE 80 HB 0.10 -0.13 0.12 -0.04 1.89 1.94 1s1mB1 ILE 80 HG12 0.14 0.13 -0.02 -0.04 1.49 1.70 1s1mB1 ILE 80 HG13 0.12 0.09 -0.25 -0.04 1.21 1.13 1s1mB1 ILE 80 HG23 0.12 0.01 -0.27 -0.04 0.93 0.75 1s1mB1 ILE 80 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.72 1s1mB1 ARG 81 H 0.10 0.12 0.13 -0.55 8.46 8.26 1s1mB1 ARG 81 HA 0.08 0.21 0.56 -0.75 4.34 4.44 1s1mB1 ARG 81 HB2 0.06 0.01 0.05 -0.04 1.90 1.97 1s1mB1 ARG 81 HB3 0.04 -0.00 0.09 -0.04 1.80 1.89 1s1mB1 ARG 81 HG2 0.06 -0.06 -0.10 -0.04 1.67 1.53 1s1mB1 ARG 81 HG3 0.04 0.02 0.00 -0.04 1.67 1.69 1s1mB1 ARG 81 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.17 1s1mB1 ARG 81 HD3 0.01 0.04 -0.09 -0.04 3.22 3.14 1s1mB1 THR 82 H 0.08 -0.01 -0.11 -0.55 8.28 7.70 1s1mB1 THR 82 HA 0.08 0.02 0.51 -0.75 4.39 4.25 1s1mB1 THR 82 HB 0.05 -0.08 0.08 -0.04 4.32 4.33 1s1mB1 THR 82 HG23 0.11 0.04 0.04 -0.04 1.22 1.38 1s1mB1 LYS 83 H 0.09 0.10 0.21 -0.55 8.42 8.26 1s1mB1 LYS 83 HA 0.11 0.15 0.79 -0.75 4.32 4.61 1s1mB1 LYS 83 HB2 0.08 -0.02 0.16 -0.04 1.87 2.05 1s1mB1 LYS 83 HB3 0.09 -0.06 0.05 -0.04 1.79 1.83 1s1mB1 LYS 83 HG2 0.07 0.07 0.07 -0.04 1.46 1.63 1s1mB1 LYS 83 HG3 0.07 -0.07 0.06 -0.04 1.46 1.48 1s1mB1 LYS 83 HD2 0.12 -0.12 0.12 -0.04 1.69 1.78 1s1mB1 LYS 83 HD3 0.10 0.20 -0.11 -0.04 1.68 1.83 1s1mB1 LYS 83 HE2 0.11 -0.03 0.04 -0.04 2.99 3.07 1s1mB1 LYS 83 HE3 0.08 0.09 0.01 -0.04 2.99 3.14 1s1mB1 MET 84 H 0.15 0.11 0.19 -0.55 8.47 8.37 1s1mB1 MET 84 HA 0.11 0.26 0.85 -0.75 4.52 4.98 1s1mB1 MET 84 HB2 0.19 -0.09 0.05 -0.04 2.15 2.25 1s1mB1 MET 84 HB3 0.14 0.00 0.10 -0.04 2.03 2.22 1s1mB1 MET 84 HG2 0.14 0.09 -0.09 -0.04 2.63 2.73 1s1mB1 MET 84 HG3 0.12 0.00 0.05 -0.04 2.56 2.69 1s1mB1 MET 84 HE3 0.05 0.01 -0.12 -0.04 2.10 2.00 1s1mB1 SER 85 H 0.10 0.22 0.18 -0.55 8.46 8.42 1s1mB1 SER 85 HA 0.08 0.11 0.91 -0.75 4.49 4.84 1s1mB1 SER 85 HB2 0.06 -0.01 0.17 -0.04 3.95 4.13 1s1mB1 SER 85 HB3 0.08 0.19 -0.09 -0.04 3.93 4.06 1s1mB1 ARG 86 H 0.07 0.21 0.15 -0.55 8.46 8.33 1s1mB1 ARG 86 HA 0.08 0.06 0.41 -0.75 4.34 4.14 1s1mB1 ARG 86 HB2 0.06 -0.00 0.15 -0.04 1.90 2.06 1s1mB1 ARG 86 HB3 0.06 0.09 0.04 -0.04 1.80 1.95 1s1mB1 ARG 86 HG2 0.06 -0.08 0.07 -0.04 1.67 1.69 1s1mB1 ARG 86 HG3 0.06 0.05 0.06 -0.04 1.67 1.80 1s1mB1 ARG 86 HD2 0.10 0.10 0.18 -0.04 3.22 3.56 1s1mB1 ARG 86 HD3 0.10 -0.04 0.33 -0.04 3.22 3.57 1s1mB1 ARG 87 H 0.07 0.03 -0.27 -0.55 8.46 7.74 1s1mB1 ARG 87 HA 0.08 0.07 0.22 -0.75 4.34 3.96 1s1mB1 ARG 87 HB2 0.08 -0.01 -0.05 -0.04 1.90 1.88 1s1mB1 ARG 87 HB3 0.07 0.10 -0.02 -0.04 1.80 1.92 1s1mB1 ARG 87 HG2 0.04 0.02 -0.04 -0.04 1.67 1.65 1s1mB1 ARG 87 HG3 0.05 -0.16 0.02 -0.04 1.67 1.54 1s1mB1 ARG 87 HD2 0.05 0.22 -0.01 -0.04 3.22 3.44 1s1mB1 ARG 87 HD3 0.05 -0.07 0.00 -0.04 3.22 3.16 1s1mB1 ASN 88 H 0.11 0.44 -0.56 -0.55 8.53 7.97 1s1mB1 ASN 88 HA 0.12 0.25 0.87 -0.75 4.76 5.25 1s1mB1 ASN 88 HB2 0.12 -0.07 0.18 -0.04 2.88 3.07 1s1mB1 ASN 88 HB3 0.13 0.08 0.34 -0.04 2.79 3.30 1s1mB1 ASN 88 HD21 -0.01 0.08 -0.02 -0.04 7.03 7.05 1s1mB1 ASN 88 HD22 0.01 0.32 0.10 -0.04 7.74 8.13 1s1mB1 ASN 89 H 0.17 0.56 -0.18 -0.55 8.53 8.53 1s1mB1 ASN 89 HA 0.01 0.35 0.94 -0.75 4.76 5.31 1s1mB1 ASN 89 HB2 0.07 0.00 -0.37 -0.04 2.88 2.54 1s1mB1 ASN 89 HB3 0.09 0.02 0.05 -0.04 2.79 2.91 1s1mB1 ASN 89 HD21 -0.04 -0.20 0.01 -0.04 7.03 6.76 1s1mB1 ASN 89 HD22 -0.07 0.65 0.34 -0.04 7.74 8.62 1s1mB1 PHE 90 H -0.25 0.51 0.42 -0.55 8.34 8.46 1s1mB1 PHE 90 HA 0.05 0.12 0.67 -0.75 4.62 4.70 1s1mB1 PHE 90 HB2 0.07 -0.05 0.16 -0.04 3.15 3.29 1s1mB1 PHE 90 HB3 0.05 0.16 0.02 -0.04 3.06 3.24 1s1mB1 PHE 90 HD2 0.09 0.02 -0.26 -0.04 7.28 7.09 1s1mB1 PHE 90 HE2 0.10 0.03 -0.18 -0.04 7.38 7.29 1s1mB1 PHE 90 HZ -0.03 0.04 -0.11 -0.04 7.32 7.18 1s1mB1 THR 91 H 0.23 0.20 0.27 -0.55 8.28 8.44 1s1mB1 THR 91 HA -0.01 0.30 1.16 -0.75 4.39 5.08 1s1mB1 THR 91 HB -0.04 0.11 0.27 -0.04 4.32 4.62 1s1mB1 THR 91 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.07 1s1mB1 THR 92 H 0.09 0.34 0.41 -0.55 8.28 8.58 1s1mB1 THR 92 HA 0.13 0.06 0.40 -0.75 4.39 4.22 1s1mB1 THR 92 HB 0.01 0.00 -0.10 -0.04 4.32 4.19 1s1mB1 THR 92 HG23 0.04 -0.00 -0.13 -0.04 1.22 1.09 1s1mB1 GLY 93 H 0.13 0.46 -0.11 -0.55 8.43 8.36 1s1mB1 GLY 93 HA2 0.11 0.00 0.44 -0.51 4.01 4.05 1s1mB1 GLY 93 HA3 0.11 0.42 0.23 -0.51 4.01 4.25 1s1mB1 ARG 94 H 0.17 0.20 -0.13 -0.55 8.46 8.14 1s1mB1 ARG 94 HA 0.11 0.08 0.63 -0.75 4.34 4.41 1s1mB1 ARG 94 HB2 0.11 0.07 0.22 -0.04 1.90 2.26 1s1mB1 ARG 94 HB3 0.17 -0.07 0.30 -0.04 1.80 2.16 1s1mB1 ARG 94 HG2 0.18 -0.03 0.09 -0.04 1.67 1.87 1s1mB1 ARG 94 HG3 0.13 0.05 -0.41 -0.04 1.67 1.39 1s1mB1 ARG 94 HD2 0.04 0.04 0.00 -0.04 3.22 3.27 1s1mB1 ARG 94 HD3 0.05 -0.04 -0.05 -0.04 3.22 3.14 1s1mB1 ILE 95 H 0.21 0.36 -0.22 -0.55 8.25 8.06 1s1mB1 ILE 95 HA 0.07 0.09 0.35 -0.75 4.18 3.94 1s1mB1 ILE 95 HB 0.15 0.09 0.18 -0.04 1.89 2.27 1s1mB1 ILE 95 HG12 0.37 0.17 0.03 -0.04 1.49 2.01 1s1mB1 ILE 95 HG13 0.37 -0.04 -0.08 -0.04 1.21 1.41 1s1mB1 ILE 95 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1s1mB1 ILE 95 HD13 0.06 0.00 -0.16 -0.04 0.88 0.74 1s1mB1 TYR 96 H 0.29 0.51 0.00 -0.55 8.29 8.54 1s1mB1 TYR 96 HA 0.01 -0.03 0.31 -0.75 4.56 4.11 1s1mB1 TYR 96 HB2 0.02 0.05 0.16 -0.04 3.06 3.26 1s1mB1 TYR 96 HB3 0.01 0.01 -0.04 -0.04 2.98 2.91 1s1mB1 TYR 96 HD2 -0.01 0.18 0.03 -0.04 7.15 7.30 1s1mB1 TYR 96 HE2 -0.05 -0.01 -0.04 -0.04 6.85 6.71 1s1mB1 SER 97 H 0.16 0.63 -0.43 -0.55 8.46 8.27 1s1mB1 SER 97 HA 0.09 -0.05 0.33 -0.75 4.49 4.10 1s1mB1 SER 97 HB2 0.09 0.20 0.26 -0.04 3.95 4.47 1s1mB1 SER 97 HB3 0.08 0.11 0.17 -0.04 3.93 4.25 1s1mB1 ASP 98 H 0.07 0.62 -0.23 -0.55 8.40 8.32 1s1mB1 ASP 98 HA 0.05 -0.01 0.49 -0.75 4.63 4.41 1s1mB1 ASP 98 HB2 0.03 0.07 0.27 -0.04 2.71 3.03 1s1mB1 ASP 98 HB3 0.03 -0.08 0.05 -0.04 2.70 2.66 1s1mB1 VAL 99 H 0.02 0.62 0.08 -0.55 8.24 8.41 1s1mB1 VAL 99 HA 0.14 -0.03 0.34 -0.75 4.13 3.83 1s1mB1 VAL 99 HB -0.12 0.01 0.03 -0.04 2.12 2.01 1s1mB1 VAL 99 HG13 -0.21 -0.02 -0.18 -0.04 0.97 0.51 1s1mB1 VAL 99 HG23 -0.01 0.00 -0.05 -0.04 0.95 0.85 1s1mB1 LEU 100 H 0.05 0.82 -0.33 -0.55 8.37 8.37 1s1mB1 LEU 100 HA 0.02 -0.04 0.43 -0.75 4.35 4.00 1s1mB1 LEU 100 HB2 0.07 0.20 0.07 -0.04 1.64 1.94 1s1mB1 LEU 100 HB3 0.05 -0.05 0.03 -0.04 1.64 1.63 1s1mB1 LEU 100 HG 0.07 -0.04 -0.06 -0.04 1.64 1.57 1s1mB1 LEU 100 HD13 0.10 -0.02 -0.07 -0.04 0.93 0.90 1s1mB1 LEU 100 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 1s1mB1 ARG 101 H 0.06 0.53 -0.23 -0.55 8.46 8.26 1s1mB1 ARG 101 HA 0.04 0.11 0.61 -0.75 4.34 4.35 1s1mB1 ARG 101 HB2 0.05 0.12 0.24 -0.04 1.90 2.26 1s1mB1 ARG 101 HB3 0.03 -0.03 -0.02 -0.04 1.80 1.74 1s1mB1 ARG 101 HG2 0.03 -0.06 0.03 -0.04 1.67 1.63 1s1mB1 ARG 101 HG3 0.03 -0.03 0.01 -0.04 1.67 1.65 1s1mB1 ARG 101 HD2 0.04 0.15 0.10 -0.04 3.22 3.48 1s1mB1 ARG 101 HD3 0.04 -0.00 0.02 -0.04 3.22 3.24 1s1mB1 LYS 102 H 0.09 0.39 0.03 -0.55 8.42 8.37 1s1mB1 LYS 102 HA 0.03 0.00 0.22 -0.75 4.32 3.82 1s1mB1 LYS 102 HB2 0.26 0.07 0.06 -0.04 1.87 2.22 1s1mB1 LYS 102 HB3 0.12 -0.06 -0.15 -0.04 1.79 1.66 1s1mB1 LYS 102 HG2 -0.08 -0.02 -0.01 -0.04 1.46 1.31 1s1mB1 LYS 102 HG3 0.02 0.03 0.00 -0.04 1.46 1.47 1s1mB1 LYS 102 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.60 1s1mB1 LYS 102 HD3 0.13 -0.02 -0.07 -0.04 1.68 1.68 1s1mB1 LYS 102 HE2 -0.46 -0.01 -0.10 -0.04 2.99 2.38 1s1mB1 LYS 102 HE3 -0.17 -0.00 -0.04 -0.04 2.99 2.73 1s1mB1 GLU 103 H 0.24 0.49 -0.47 -0.55 8.60 8.31 1s1mB1 GLU 103 HA 0.39 -0.14 0.23 -0.75 4.29 4.01 1s1mB1 GLU 103 HB2 -0.02 0.08 0.07 -0.04 2.09 2.19 1s1mB1 GLU 103 HB3 0.04 0.00 0.14 -0.04 1.99 2.13 1s1mB1 GLU 103 HG2 0.05 -0.09 -0.12 -0.04 2.34 2.14 1s1mB1 GLU 103 HG3 -0.07 -0.04 -0.00 -0.04 2.34 2.19 1s1mB1 ARG 104 H 0.05 0.37 -0.02 -0.55 8.46 8.31 1s1mB1 ARG 104 HA 0.03 -0.10 0.52 -0.75 4.34 4.03 1s1mB1 ARG 104 HB2 0.03 0.14 0.33 -0.04 1.90 2.35 1s1mB1 ARG 104 HB3 0.02 -0.07 0.17 -0.04 1.80 1.88 1s1mB1 ARG 104 HG2 0.02 -0.12 0.12 -0.04 1.67 1.65 1s1mB1 ARG 104 HG3 0.02 0.09 0.16 -0.04 1.67 1.90 1s1mB1 ARG 104 HD2 0.01 -0.02 0.06 -0.04 3.22 3.23 1s1mB1 ARG 104 HD3 0.01 -0.01 0.07 -0.04 3.22 3.25 1s1mB1 ARG 105 H 0.04 0.06 0.73 -0.55 8.46 8.74 1s1mB1 ARG 105 HA 0.02 -0.10 0.29 -0.75 4.34 3.79 1s1mB1 ARG 105 HB2 0.01 -0.14 0.24 -0.04 1.90 1.96 1s1mB1 ARG 105 HB3 0.02 0.55 0.56 -0.04 1.80 2.89 1s1mB1 ARG 105 HG2 0.02 0.08 -0.22 -0.04 1.67 1.51 1s1mB1 ARG 105 HG3 -0.00 -0.15 -0.07 -0.04 1.67 1.41 1s1mB1 ARG 105 HD2 -0.00 -0.06 0.07 -0.04 3.22 3.18 1s1mB1 ARG 105 HD3 0.01 0.01 -0.01 -0.04 3.22 3.18 1s1mB1 GLY 106 H 0.05 0.48 0.49 -0.55 8.43 8.90 1s1mB1 GLY 106 HA2 0.03 -0.10 0.52 -0.51 4.01 3.94 1s1mB1 GLY 106 HA3 0.00 0.19 0.80 -0.51 4.01 4.50 1s1mB1 ASP 107 H -0.04 0.38 -0.09 -0.55 8.40 8.10 1s1mB1 ASP 107 HA -0.13 0.02 0.36 -0.75 4.63 4.12 1s1mB1 ASP 107 HB2 -0.43 -0.05 -0.18 -0.04 2.71 2.00 1s1mB1 ASP 107 HB3 -0.33 -0.02 0.01 -0.04 2.70 2.32 1s1mB1 TYR 108 H 0.10 0.08 -0.40 -0.55 8.29 7.52 1s1mB1 TYR 108 HA 0.05 0.17 0.83 -0.75 4.56 4.85 1s1mB1 TYR 108 HB2 -0.01 -0.00 0.04 -0.04 3.06 3.05 1s1mB1 TYR 108 HB3 0.03 -0.02 0.01 -0.04 2.98 2.95 1s1mB1 TYR 108 HD2 0.15 0.03 -0.16 -0.04 7.15 7.12 1s1mB1 TYR 108 HE2 0.10 -0.02 -0.08 -0.04 6.85 6.82 1s1mB1 LEU 109 H 0.06 1.21 0.18 -0.55 8.37 9.27 1s1mB1 LEU 109 HA 0.03 -0.02 0.33 -0.75 4.35 3.94 1s1mB1 LEU 109 HB2 0.04 0.18 0.22 -0.04 1.64 2.04 1s1mB1 LEU 109 HB3 0.02 -0.05 0.13 -0.04 1.64 1.70 1s1mB1 LEU 109 HG -0.01 0.20 -0.59 -0.04 1.64 1.20 1s1mB1 LEU 109 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 1s1mB1 LEU 109 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.70 1s1mB1 GLY 110 H 0.05 0.10 0.07 -0.55 8.43 8.11 1s1mB1 GLY 110 HA2 0.02 -0.01 0.29 -0.51 4.01 3.80 1s1mB1 GLY 110 HA3 0.02 0.02 0.31 -0.51 4.01 3.85 1s1mB1 ALA 111 H 0.08 0.07 -1.23 -0.55 8.40 6.77 1s1mB1 ALA 111 HA 0.03 0.08 0.58 -0.75 4.34 4.28 1s1mB1 ALA 111 HB3 0.12 0.01 0.04 -0.04 1.41 1.54 1s1mB1 THR 112 H 0.00 0.12 0.11 -0.55 8.28 7.97 1s1mB1 THR 112 HA -0.09 0.12 0.70 -0.75 4.39 4.38 1s1mB1 THR 112 HB -0.02 -0.02 0.16 -0.04 4.32 4.39 1s1mB1 THR 112 HG23 -0.07 -0.01 -0.21 -0.04 1.22 0.88 1s1mB1 VAL 113 H -0.25 0.17 0.12 -0.55 8.24 7.73 1s1mB1 VAL 113 HA -1.40 0.06 0.48 -0.75 4.13 2.51 1s1mB1 VAL 113 HB -0.35 -0.02 0.08 -0.04 2.12 1.78 1s1mB1 VAL 113 HG13 -0.71 0.00 -0.16 -0.04 0.97 0.06 1s1mB1 VAL 113 HG23 -0.55 0.03 -0.01 -0.04 0.95 0.38 1s1mB1 GLN 114 H -0.47 0.11 0.12 -0.55 8.47 7.67 1s1mB1 GLN 114 HA -0.10 0.24 0.90 -0.75 4.36 4.65 1s1mB1 GLN 114 HB2 0.06 0.28 0.03 -0.04 2.15 2.48 1s1mB1 GLN 114 HB3 -0.00 -0.18 0.13 -0.04 2.02 1.93 1s1mB1 GLN 114 HG2 -0.07 0.10 -0.37 -0.04 2.40 2.01 1s1mB1 GLN 114 HG3 -0.04 0.13 -0.24 -0.04 2.39 2.20 1s1mB1 GLN 114 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.91 1s1mB1 GLN 114 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.61 1s1mB1 VAL 115 H -0.01 0.20 0.11 -0.55 8.24 7.98 1s1mB1 VAL 115 HA -0.08 0.05 0.39 -0.75 4.13 3.73 1s1mB1 VAL 115 HB 0.00 0.02 0.17 -0.04 2.12 2.27 1s1mB1 VAL 115 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.77 1s1mB1 VAL 115 HG23 0.03 0.02 0.03 -0.04 0.95 0.99 1s1mB1 ILE 116 H 0.01 0.18 -0.02 -0.55 8.25 7.87 1s1mB1 ILE 116 HA -0.00 0.08 0.81 -0.75 4.18 4.31 1s1mB1 ILE 116 HB 0.01 0.04 0.11 -0.04 1.89 2.01 1s1mB1 ILE 116 HG12 -0.01 -0.03 -0.13 -0.04 1.49 1.29 1s1mB1 ILE 116 HG13 -0.00 -0.04 -0.01 -0.04 1.21 1.12 1s1mB1 ILE 116 HG23 -0.01 0.04 -0.01 -0.04 0.93 0.91 1s1mB1 ILE 116 HD13 -0.01 0.04 -0.01 -0.04 0.88 0.86 1s1mB1 PRO 117 HA -0.04 0.02 0.42 -0.51 4.44 4.34 1s1mB1 PRO 117 HB2 -0.14 0.04 -0.01 -0.04 2.28 2.13 1s1mB1 PRO 117 HB3 -0.07 0.08 0.05 -0.04 2.02 2.04 1s1mB1 PRO 117 HG2 -0.49 0.07 -0.03 -0.04 2.03 1.54 1s1mB1 PRO 117 HG3 -0.13 0.10 0.03 -0.04 2.03 1.99 1s1mB1 PRO 117 HD2 -0.20 -0.05 0.26 -0.04 3.68 3.65 1s1mB1 PRO 117 HD3 0.05 0.22 0.33 -0.04 3.65 4.21 1s1mB1 HIS 118 H 0.18 0.19 -0.15 -0.55 8.41 8.09 1s1mB1 HIS 118 HA 0.03 0.05 0.34 -0.75 4.63 4.30 1s1mB1 HIS 118 HB2 -0.22 0.19 0.02 -0.04 3.26 3.21 1s1mB1 HIS 118 HB3 -0.28 -0.00 0.00 -0.04 3.20 2.87 1s1mB1 HIS 118 HD2 -0.08 0.06 -0.09 -0.04 6.97 6.81 1s1mB1 HIS 118 HE1 0.09 0.08 -0.08 -0.04 7.75 7.79 1s1mB1 ILE 119 H -0.02 0.55 -0.02 -0.55 8.25 8.22 1s1mB1 ILE 119 HA -0.12 0.05 0.57 -0.75 4.18 3.93 1s1mB1 ILE 119 HB -0.10 0.15 0.29 -0.04 1.89 2.19 1s1mB1 ILE 119 HG12 -0.26 0.08 -0.08 -0.04 1.49 1.19 1s1mB1 ILE 119 HG13 -0.54 -0.05 -0.02 -0.04 1.21 0.56 1s1mB1 ILE 119 HG23 -0.13 -0.02 -0.19 -0.04 0.93 0.55 1s1mB1 ILE 119 HD13 -0.55 -0.00 -0.12 -0.04 0.88 0.16 1s1mB1 THR 120 H -0.02 0.43 0.07 -0.55 8.28 8.21 1s1mB1 THR 120 HA 0.03 0.04 0.40 -0.75 4.39 4.10 1s1mB1 THR 120 HB 0.00 0.02 0.02 -0.04 4.32 4.32 1s1mB1 THR 120 HG23 -0.00 0.04 0.02 -0.04 1.22 1.25 1s1mB1 ASN 121 H -0.03 0.76 -0.22 -0.55 8.53 8.50 1s1mB1 ASN 121 HA -0.02 0.02 0.41 -0.75 4.76 4.41 1s1mB1 ASN 121 HB2 -0.04 0.15 0.11 -0.04 2.88 3.06 1s1mB1 ASN 121 HB3 -0.02 -0.02 -0.05 -0.04 2.79 2.66 1s1mB1 ASN 121 HD21 -0.10 -0.01 -0.07 -0.04 7.03 6.81 1s1mB1 ASN 121 HD22 -0.10 0.00 -0.12 -0.04 7.74 7.48 1s1mB1 ALA 122 H 0.00 0.44 -0.22 -0.55 8.40 8.07 1s1mB1 ALA 122 HA -0.01 0.00 0.38 -0.75 4.34 3.96 1s1mB1 ALA 122 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1s1mB1 ILE 123 H 0.04 0.35 -0.41 -0.55 8.25 7.69 1s1mB1 ILE 123 HA 0.11 0.01 0.47 -0.75 4.18 4.02 1s1mB1 ILE 123 HB 0.14 0.14 0.17 -0.04 1.89 2.30 1s1mB1 ILE 123 HG12 0.66 -0.06 -0.09 -0.04 1.49 1.96 1s1mB1 ILE 123 HG13 0.21 0.02 -0.09 -0.04 1.21 1.31 1s1mB1 ILE 123 HG23 0.31 -0.01 -0.19 -0.04 0.93 1.00 1s1mB1 ILE 123 HD13 0.14 -0.02 -0.27 -0.04 0.88 0.69 1s1mB1 LYS 124 H 0.03 0.57 -0.01 -0.55 8.42 8.45 1s1mB1 LYS 124 HA 0.02 0.00 0.38 -0.75 4.32 3.97 1s1mB1 LYS 124 HB2 -0.01 0.07 0.13 -0.04 1.87 2.01 1s1mB1 LYS 124 HB3 -0.02 -0.01 0.03 -0.04 1.79 1.75 1s1mB1 LYS 124 HG2 -0.00 -0.04 0.00 -0.04 1.46 1.38 1s1mB1 LYS 124 HG3 0.01 0.32 0.15 -0.04 1.46 1.89 1s1mB1 LYS 124 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.60 1s1mB1 LYS 124 HD3 -0.02 0.02 0.03 -0.04 1.68 1.66 1s1mB1 LYS 124 HE2 -0.01 -0.08 -0.18 -0.04 2.99 2.68 1s1mB1 LYS 124 HE3 -0.02 0.02 0.00 -0.04 2.99 2.96 1s1mB1 GLU 125 H -0.02 0.57 -0.09 -0.55 8.60 8.52 1s1mB1 GLU 125 HA -0.02 0.02 0.38 -0.75 4.29 3.92 1s1mB1 GLU 125 HB2 -0.03 0.13 0.11 -0.04 2.09 2.25 1s1mB1 GLU 125 HB3 -0.06 0.04 -0.01 -0.04 1.99 1.92 1s1mB1 GLU 125 HG2 -0.03 -0.02 -0.01 -0.04 2.34 2.25 1s1mB1 GLU 125 HG3 -0.02 -0.00 0.01 -0.04 2.34 2.28 1s1mB1 ARG 126 H -0.14 0.39 -0.31 -0.55 8.46 7.85 1s1mB1 ARG 126 HA -0.14 0.01 0.39 -0.75 4.34 3.85 1s1mB1 ARG 126 HB2 -0.75 0.13 0.10 -0.04 1.90 1.34 1s1mB1 ARG 126 HB3 -0.84 -0.03 -0.04 -0.04 1.80 0.85 1s1mB1 ARG 126 HG2 -0.23 -0.04 -0.02 -0.04 1.67 1.34 1s1mB1 ARG 126 HG3 -0.30 0.15 0.06 -0.04 1.67 1.54 1s1mB1 ARG 126 HD2 -0.90 -0.05 -0.04 -0.04 3.22 2.19 1s1mB1 ARG 126 HD3 -0.45 0.01 -0.04 -0.04 3.22 2.70 1s1mB1 VAL 127 H 0.00 0.43 -0.22 -0.55 8.24 7.90 1s1mB1 VAL 127 HA 0.18 0.03 0.44 -0.75 4.13 4.03 1s1mB1 VAL 127 HB 0.06 0.04 0.11 -0.04 2.12 2.30 1s1mB1 VAL 127 HG13 0.14 -0.01 -0.17 -0.04 0.97 0.89 1s1mB1 VAL 127 HG23 0.26 0.04 -0.08 -0.04 0.95 1.12 1s1mB1 LEU 128 H 0.02 0.80 -0.01 -0.55 8.37 8.63 1s1mB1 LEU 128 HA 0.14 0.02 0.34 -0.75 4.35 4.10 1s1mB1 LEU 128 HB2 0.02 0.06 0.13 -0.04 1.64 1.81 1s1mB1 LEU 128 HB3 0.05 -0.04 0.01 -0.04 1.64 1.63 1s1mB1 LEU 128 HG -0.02 0.15 0.06 -0.04 1.64 1.79 1s1mB1 LEU 128 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 1s1mB1 LEU 128 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 1s1mB1 GLU 129 H 0.02 0.70 -0.10 -0.55 8.60 8.66 1s1mB1 GLU 129 HA 0.03 -0.03 0.30 -0.75 4.29 3.84 1s1mB1 GLU 129 HB2 -0.01 0.03 0.11 -0.04 2.09 2.18 1s1mB1 GLU 129 HB3 -0.01 0.06 0.09 -0.04 1.99 2.09 1s1mB1 GLU 129 HG2 0.02 0.01 -0.02 -0.04 2.34 2.31 1s1mB1 GLU 129 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 1s1mB1 GLY 130 H 0.08 0.40 -0.63 -0.55 8.43 7.74 1s1mB1 GLY 130 HA2 0.08 0.08 0.76 -0.51 4.01 4.42 1s1mB1 GLY 130 HA3 0.09 0.03 0.23 -0.51 4.01 3.85 1s1mB1 GLY 131 H 0.14 0.46 -0.08 -0.55 8.43 8.40 1s1mB1 GLY 131 HA2 0.02 0.05 0.57 -0.51 4.01 4.14 1s1mB1 GLY 131 HA3 0.10 -0.04 0.22 -0.51 4.01 3.78 1s1mB1 GLU 132 H 0.11 0.43 -0.22 -0.55 8.60 8.36 1s1mB1 GLU 132 HA 0.04 -0.14 0.27 -0.75 4.29 3.71 1s1mB1 GLU 132 HB2 0.06 0.25 -0.02 -0.04 2.09 2.34 1s1mB1 GLU 132 HB3 0.02 -0.03 -0.05 -0.04 1.99 1.89 1s1mB1 GLU 132 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.28 1s1mB1 GLU 132 HG3 0.02 -0.05 -0.02 -0.04 2.34 2.25 1s1mB1 GLY 133 H -0.03 0.02 0.06 -0.55 8.43 7.94 1s1mB1 GLY 133 HA2 -0.09 0.05 0.34 -0.51 4.01 3.79 1s1mB1 GLY 133 HA3 -0.13 -0.04 0.38 -0.51 4.01 3.71 1s1mB1 HIS 134 H -0.05 0.23 0.07 -0.55 8.41 8.11 1s1mB1 HIS 134 HA -0.07 0.06 0.65 -0.75 4.63 4.51 1s1mB1 HIS 134 HB2 -0.14 0.02 -0.16 -0.04 3.26 2.95 1s1mB1 HIS 134 HB3 -0.10 -0.00 -0.06 -0.04 3.20 3.00 1s1mB1 HIS 134 HD2 -0.03 -0.12 -0.33 -0.04 6.97 6.44 1s1mB1 HIS 134 HE1 -0.00 -0.09 -0.12 -0.04 7.75 7.50 1s1mB1 ASP 135 H 0.01 0.51 0.34 -0.55 8.40 8.71 1s1mB1 ASP 135 HA -0.10 0.15 0.59 -0.75 4.63 4.52 1s1mB1 ASP 135 HB2 -0.03 -0.04 0.13 -0.04 2.71 2.73 1s1mB1 ASP 135 HB3 -0.05 0.05 0.01 -0.04 2.70 2.67 1s1mB1 VAL 136 H -0.06 0.38 0.15 -0.55 8.24 8.17 1s1mB1 VAL 136 HA -0.27 0.35 0.95 -0.75 4.13 4.40 1s1mB1 VAL 136 HB -0.05 -0.12 -0.05 -0.04 2.12 1.87 1s1mB1 VAL 136 HG13 -0.01 -0.01 -0.26 -0.04 0.97 0.65 1s1mB1 VAL 136 HG23 -0.01 0.01 -0.27 -0.04 0.95 0.64 1s1mB1 VAL 137 H -0.39 0.97 0.35 -0.55 8.24 8.63 1s1mB1 VAL 137 HA -0.23 0.13 0.99 -0.75 4.13 4.26 1s1mB1 VAL 137 HB -0.53 -0.05 0.03 -0.04 2.12 1.52 1s1mB1 VAL 137 HG13 -0.08 -0.02 -0.32 -0.04 0.97 0.52 1s1mB1 VAL 137 HG23 -0.37 0.03 -0.23 -0.04 0.95 0.34 1s1mB1 LEU 138 H -0.19 0.70 0.25 -0.55 8.37 8.59 1s1mB1 LEU 138 HA -0.14 0.22 0.99 -0.75 4.35 4.67 1s1mB1 LEU 138 HB2 -0.21 0.07 0.24 -0.04 1.64 1.70 1s1mB1 LEU 138 HB3 -0.16 -0.10 0.01 -0.04 1.64 1.35 1s1mB1 LEU 138 HG -0.09 0.04 -0.08 -0.04 1.64 1.47 1s1mB1 LEU 138 HD13 -0.11 -0.01 -0.23 -0.04 0.93 0.54 1s1mB1 LEU 138 HD23 -0.12 -0.02 -0.08 -0.04 0.89 0.63 1s1mB1 VAL 139 H -0.11 0.94 0.37 -0.55 8.24 8.89 1s1mB1 VAL 139 HA -0.03 0.16 1.10 -0.75 4.13 4.60 1s1mB1 VAL 139 HB 0.27 -0.06 0.14 -0.04 2.12 2.42 1s1mB1 VAL 139 HG13 0.08 -0.01 -0.15 -0.04 0.97 0.84 1s1mB1 VAL 139 HG23 0.10 0.04 -0.26 -0.04 0.95 0.79 1s1mB1 GLU 140 H -0.05 0.74 0.32 -0.55 8.60 9.07 1s1mB1 GLU 140 HA 0.01 0.16 0.91 -0.75 4.29 4.62 1s1mB1 GLU 140 HB2 -0.01 0.04 0.09 -0.04 2.09 2.18 1s1mB1 GLU 140 HB3 0.04 -0.14 0.18 -0.04 1.99 2.03 1s1mB1 GLU 140 HG2 0.02 0.16 -0.17 -0.04 2.34 2.31 1s1mB1 GLU 140 HG3 0.01 0.03 -0.11 -0.04 2.34 2.23 1s1mB1 ILE 141 H 0.03 0.91 0.43 -0.55 8.25 9.07 1s1mB1 ILE 141 HA -0.17 0.04 0.81 -0.75 4.18 4.10 1s1mB1 ILE 141 HB 0.07 -0.04 0.22 -0.04 1.89 2.10 1s1mB1 ILE 141 HG12 0.08 0.11 -0.02 -0.04 1.49 1.61 1s1mB1 ILE 141 HG13 0.07 -0.04 -0.11 -0.04 1.21 1.10 1s1mB1 ILE 141 HG23 0.08 0.07 -0.06 -0.04 0.93 0.98 1s1mB1 ILE 141 HD13 -0.11 -0.02 -0.23 -0.04 0.88 0.48 1s1mB1 GLY 142 H -0.12 0.63 0.41 -0.55 8.43 8.80 1s1mB1 GLY 142 HA2 0.01 -0.03 0.52 -0.51 4.01 4.00 1s1mB1 GLY 142 HA3 -0.01 -0.06 0.47 -0.51 4.01 3.90 1s1mB1 GLY 143 H 0.05 -0.03 0.18 -0.55 8.43 8.09 1s1mB1 GLY 143 HA2 0.06 -0.04 0.36 -0.51 4.01 3.88 1s1mB1 GLY 143 HA3 0.08 0.05 0.38 -0.51 4.01 4.01 1s1mB1 THR 144 H 0.06 0.06 0.11 -0.55 8.28 7.96 1s1mB1 THR 144 HA 0.07 0.34 0.91 -0.75 4.39 4.96 1s1mB1 THR 144 HB 0.05 -0.01 -0.15 -0.04 4.32 4.17 1s1mB1 THR 144 HG23 0.04 0.07 -0.40 -0.04 1.22 0.89 1s1mB1 VAL 145 H 0.12 0.69 0.32 -0.55 8.24 8.82 1s1mB1 VAL 145 HA 0.05 -0.03 0.40 -0.75 4.13 3.80 1s1mB1 VAL 145 HB 0.15 -0.05 0.19 -0.04 2.12 2.37 1s1mB1 VAL 145 HG13 -0.08 0.02 -0.15 -0.04 0.97 0.72 1s1mB1 VAL 145 HG23 0.08 0.03 0.01 -0.04 0.95 1.04 1s1mB1 GLY 146 H 0.02 0.12 0.28 -0.55 8.43 8.30 1s1mB1 GLY 146 HA2 0.00 0.02 0.33 -0.51 4.01 3.85 1s1mB1 GLY 146 HA3 0.02 0.19 0.93 -0.51 4.01 4.65 1s1mB1 ASP 147 H 0.03 0.61 0.21 -0.55 8.40 8.70 1s1mB1 ASP 147 HA 0.02 0.17 0.71 -0.75 4.63 4.78 1s1mB1 ASP 147 HB2 0.03 -0.14 0.04 -0.04 2.71 2.61 1s1mB1 ASP 147 HB3 0.03 -0.04 0.18 -0.04 2.70 2.83 1s1mB1 ILE 148 H 0.01 0.16 0.22 -0.55 8.25 8.08 1s1mB1 ILE 148 HA -0.00 0.21 0.50 -0.75 4.18 4.13 1s1mB1 ILE 148 HB -0.01 0.03 -0.06 -0.04 1.89 1.81 1s1mB1 ILE 148 HG12 0.00 0.03 0.16 -0.04 1.49 1.64 1s1mB1 ILE 148 HG13 -0.01 -0.18 0.13 -0.04 1.21 1.11 1s1mB1 ILE 148 HG23 -0.00 0.04 0.04 -0.04 0.93 0.97 1s1mB1 ILE 148 HD13 -0.01 0.03 0.01 -0.04 0.88 0.86 1s1mB1 GLU 149 H 0.00 0.06 0.05 -0.55 8.60 8.16 1s1mB1 GLU 149 HA -0.04 0.06 0.31 -0.75 4.29 3.87 1s1mB1 GLU 149 HB2 0.02 -0.08 0.08 -0.04 2.09 2.08 1s1mB1 GLU 149 HB3 0.01 0.15 0.05 -0.04 1.99 2.16 1s1mB1 GLU 149 HG2 0.03 0.07 0.08 -0.04 2.34 2.49 1s1mB1 GLU 149 HG3 -0.01 -0.00 0.05 -0.04 2.34 2.34 1s1mB1 SER 150 H 0.01 0.04 -0.91 -0.55 8.46 7.06 1s1mB1 SER 150 HA 0.08 0.07 0.39 -0.75 4.49 4.27 1s1mB1 SER 150 HB2 0.04 0.14 0.02 -0.04 3.95 4.11 1s1mB1 SER 150 HB3 0.08 0.00 -0.13 -0.04 3.93 3.84 1s1mB1 LEU 151 H -0.00 0.29 0.00 -0.55 8.37 8.11 1s1mB1 LEU 151 HA -0.00 -0.01 0.38 -0.75 4.35 3.97 1s1mB1 LEU 151 HB2 -0.03 0.12 0.11 -0.04 1.64 1.80 1s1mB1 LEU 151 HB3 -0.01 -0.06 -0.01 -0.04 1.64 1.51 1s1mB1 LEU 151 HG -0.01 0.08 0.34 -0.04 1.64 2.00 1s1mB1 LEU 151 HD13 -0.01 -0.03 0.05 -0.04 0.93 0.91 1s1mB1 LEU 151 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.87 1s1mB1 PRO 152 HA -0.02 0.02 0.45 -0.51 4.44 4.38 1s1mB1 PRO 152 HB2 -0.17 0.05 -0.08 -0.04 2.28 2.03 1s1mB1 PRO 152 HB3 -0.06 -0.03 0.04 -0.04 2.02 1.93 1s1mB1 PRO 152 HG2 -0.28 0.08 -0.01 -0.04 2.03 1.78 1s1mB1 PRO 152 HG3 -0.04 -0.01 -0.01 -0.04 2.03 1.94 1s1mB1 PRO 152 HD2 -0.13 0.25 -0.54 -0.04 3.68 3.22 1s1mB1 PRO 152 HD3 -0.05 0.09 0.01 -0.04 3.65 3.66 1s1mB1 PHE 153 H -0.13 0.56 -0.04 -0.55 8.34 8.18 1s1mB1 PHE 153 HA 0.03 0.02 0.41 -0.75 4.62 4.32 1s1mB1 PHE 153 HB2 0.00 0.21 0.14 -0.04 3.15 3.46 1s1mB1 PHE 153 HB3 0.00 -0.02 -0.09 -0.04 3.06 2.91 1s1mB1 PHE 153 HD2 0.02 0.03 -0.05 -0.04 7.28 7.23 1s1mB1 PHE 153 HE2 0.05 -0.07 -0.40 -0.04 7.38 6.93 1s1mB1 PHE 153 HZ -0.08 -0.06 -0.33 -0.04 7.32 6.81 1s1mB1 LEU 154 H 0.13 0.33 -0.24 -0.55 8.37 8.04 1s1mB1 LEU 154 HA 0.06 0.05 0.40 -0.75 4.35 4.11 1s1mB1 LEU 154 HB2 0.03 0.10 0.01 -0.04 1.64 1.74 1s1mB1 LEU 154 HB3 0.01 0.06 -0.06 -0.04 1.64 1.61 1s1mB1 LEU 154 HG 0.12 -0.04 -0.13 -0.04 1.64 1.54 1s1mB1 LEU 154 HD13 0.04 -0.02 -0.17 -0.04 0.93 0.74 1s1mB1 LEU 154 HD23 0.06 0.01 -0.08 -0.04 0.89 0.84 1s1mB1 GLU 155 H 0.02 0.55 -0.12 -0.55 8.60 8.51 1s1mB1 GLU 155 HA -0.02 0.14 0.43 -0.75 4.29 4.09 1s1mB1 GLU 155 HB2 -0.01 0.04 0.08 -0.04 2.09 2.16 1s1mB1 GLU 155 HB3 0.00 0.00 0.14 -0.04 1.99 2.09 1s1mB1 GLU 155 HG2 -0.01 -0.06 -0.02 -0.04 2.34 2.21 1s1mB1 GLU 155 HG3 -0.01 -0.04 -0.16 -0.04 2.34 2.09 1s1mB1 ALA 156 H 0.04 0.48 -0.20 -0.55 8.40 8.18 1s1mB1 ALA 156 HA -0.00 -0.01 0.37 -0.75 4.34 3.94 1s1mB1 ALA 156 HB3 0.08 0.01 0.14 -0.04 1.41 1.59 1s1mB1 ILE 157 H -0.05 0.57 -0.15 -0.55 8.25 8.07 1s1mB1 ILE 157 HA -0.37 0.03 0.44 -0.75 4.18 3.54 1s1mB1 ILE 157 HB -1.77 -0.03 0.04 -0.04 1.89 0.10 1s1mB1 ILE 157 HG12 -0.06 0.11 0.16 -0.04 1.49 1.65 1s1mB1 ILE 157 HG13 -0.05 0.12 -0.18 -0.04 1.21 1.07 1s1mB1 ILE 157 HG23 -0.15 0.03 -0.03 -0.04 0.93 0.75 1s1mB1 ILE 157 HD13 -0.01 -0.04 -0.09 -0.04 0.88 0.70 1s1mB1 ARG 158 H -0.05 0.37 -0.53 -0.55 8.46 7.71 1s1mB1 ARG 158 HA 0.10 0.03 0.44 -0.75 4.34 4.16 1s1mB1 ARG 158 HB2 -0.05 0.08 0.07 -0.04 1.90 1.97 1s1mB1 ARG 158 HB3 -0.03 0.08 0.21 -0.04 1.80 2.02 1s1mB1 ARG 158 HG2 -0.02 -0.08 -0.10 -0.04 1.67 1.43 1s1mB1 ARG 158 HG3 -0.10 0.05 -0.12 -0.04 1.67 1.46 1s1mB1 ARG 158 HD2 -0.05 -0.04 0.04 -0.04 3.22 3.12 1s1mB1 ARG 158 HD3 -0.07 0.30 0.16 -0.04 3.22 3.57 1s1mB1 GLN 159 H -0.02 0.66 0.02 -0.55 8.47 8.58 1s1mB1 GLN 159 HA -0.00 0.00 0.34 -0.75 4.36 3.95 1s1mB1 GLN 159 HB2 -0.02 0.12 0.19 -0.04 2.15 2.40 1s1mB1 GLN 159 HB3 -0.01 -0.05 0.01 -0.04 2.02 1.93 1s1mB1 GLN 159 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.35 1s1mB1 GLN 159 HG3 -0.01 0.14 0.06 -0.04 2.39 2.54 1s1mB1 GLN 159 HE21 -0.01 -0.14 -0.03 -0.04 6.97 6.74 1s1mB1 GLN 159 HE22 -0.01 0.04 -0.06 -0.04 7.69 7.61 1s1mB1 MET 160 H -0.06 0.51 -0.26 -0.55 8.47 8.11 1s1mB1 MET 160 HA -0.02 -0.01 0.35 -0.75 4.52 4.08 1s1mB1 MET 160 HB2 -0.15 0.08 0.13 -0.04 2.15 2.17 1s1mB1 MET 160 HB3 -0.02 0.01 -0.05 -0.04 2.03 1.93 1s1mB1 MET 160 HG2 -0.06 -0.04 0.01 -0.04 2.63 2.50 1s1mB1 MET 160 HG3 -0.06 0.12 0.02 -0.04 2.56 2.59 1s1mB1 MET 160 HE3 0.01 -0.00 -0.18 -0.04 2.10 1.88 1s1mB1 ALA 161 H 0.04 0.53 -0.20 -0.55 8.40 8.22 1s1mB1 ALA 161 HA 0.18 0.01 0.29 -0.75 4.34 4.07 1s1mB1 ALA 161 HB3 0.35 0.02 0.04 -0.04 1.41 1.78 1s1mB1 VAL 162 H 0.07 0.51 -0.22 -0.55 8.24 8.05 1s1mB1 VAL 162 HA 0.06 -0.00 0.43 -0.75 4.13 3.87 1s1mB1 VAL 162 HB 0.02 0.11 0.16 -0.04 2.12 2.37 1s1mB1 VAL 162 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.77 1s1mB1 VAL 162 HG23 0.02 0.04 0.01 -0.04 0.95 0.99 1s1mB1 GLU 163 H 0.03 0.54 -0.08 -0.55 8.60 8.54 1s1mB1 GLU 163 HA 0.03 -0.03 0.43 -0.75 4.29 3.96 1s1mB1 GLU 163 HB2 0.01 -0.11 0.09 -0.04 2.09 2.04 1s1mB1 GLU 163 HB3 0.01 0.11 0.22 -0.04 1.99 2.29 1s1mB1 GLU 163 HG2 0.00 -0.10 -0.04 -0.04 2.34 2.16 1s1mB1 GLU 163 HG3 0.02 0.10 -0.33 -0.04 2.34 2.09 1s1mB1 ILE 164 H 0.05 0.97 0.10 -0.55 8.25 8.82 1s1mB1 ILE 164 HA 0.08 0.02 0.47 -0.75 4.18 4.00 1s1mB1 ILE 164 HB 0.10 0.01 -0.01 -0.04 1.89 1.95 1s1mB1 ILE 164 HG12 0.06 -0.02 -0.00 -0.04 1.49 1.48 1s1mB1 ILE 164 HG13 0.02 -0.07 0.01 -0.04 1.21 1.12 1s1mB1 ILE 164 HG23 0.19 0.02 -0.12 -0.04 0.93 0.97 1s1mB1 ILE 164 HD13 -0.08 -0.02 -0.06 -0.04 0.88 0.68 1s1mB1 GLY 165 H 0.09 0.57 -0.22 -0.55 8.43 8.33 1s1mB1 GLY 165 HA2 0.06 0.03 0.41 -0.51 4.01 4.00 1s1mB1 GLY 165 HA3 0.04 0.10 0.62 -0.51 4.01 4.26 1s1mB1 ARG 166 H 0.05 0.14 0.17 -0.55 8.46 8.28 1s1mB1 ARG 166 HA 0.11 0.09 0.38 -0.75 4.34 4.17 1s1mB1 ARG 166 HB2 0.03 -0.05 0.17 -0.04 1.90 2.02 1s1mB1 ARG 166 HB3 0.02 0.05 -0.01 -0.04 1.80 1.83 1s1mB1 ARG 166 HG2 0.09 0.05 0.13 -0.04 1.67 1.90 1s1mB1 ARG 166 HG3 0.08 -0.02 0.09 -0.04 1.67 1.78 1s1mB1 ARG 166 HD2 0.05 0.00 0.05 -0.04 3.22 3.28 1s1mB1 ARG 166 HD3 0.03 -0.03 0.05 -0.04 3.22 3.23 1s1mB1 GLU 167 H -0.08 0.02 -0.60 -0.55 8.60 7.39 1s1mB1 GLU 167 HA -0.07 0.26 0.81 -0.75 4.29 4.54 1s1mB1 GLU 167 HB2 -0.48 0.01 0.04 -0.04 2.09 1.62 1s1mB1 GLU 167 HB3 -0.28 0.08 0.16 -0.04 1.99 1.91 1s1mB1 GLU 167 HG2 -0.07 -0.14 -0.02 -0.04 2.34 2.07 1s1mB1 GLU 167 HG3 -0.08 -0.03 0.02 -0.04 2.34 2.21 1s1mB1 HIS 168 H -0.02 0.61 -0.12 -0.55 8.41 8.33 1s1mB1 HIS 168 HA -0.20 0.24 0.90 -0.75 4.63 4.82 1s1mB1 HIS 168 HB2 0.01 -0.00 -0.00 -0.04 3.26 3.22 1s1mB1 HIS 168 HB3 -0.14 0.06 0.22 -0.04 3.20 3.30 1s1mB1 HIS 168 HD2 0.01 0.06 -0.03 -0.04 6.97 6.96 1s1mB1 HIS 168 HE1 -0.02 0.01 -0.00 -0.04 7.75 7.70 1s1mB1 THR 169 H 0.22 0.37 -0.05 -0.55 8.28 8.27 1s1mB1 THR 169 HA 0.08 0.26 0.89 -0.75 4.39 4.87 1s1mB1 THR 169 HB 0.20 -0.08 -0.07 -0.04 4.32 4.33 1s1mB1 THR 169 HG23 0.18 -0.02 -0.20 -0.04 1.22 1.14 1s1mB1 LEU 170 H -0.04 0.45 0.33 -0.55 8.37 8.56 1s1mB1 LEU 170 HA 0.15 0.19 0.85 -0.75 4.35 4.79 1s1mB1 LEU 170 HB2 0.07 0.00 0.02 -0.04 1.64 1.69 1s1mB1 LEU 170 HB3 0.04 -0.08 -0.19 -0.04 1.64 1.37 1s1mB1 LEU 170 HG -0.08 0.14 -0.40 -0.04 1.64 1.26 1s1mB1 LEU 170 HD13 -0.57 -0.01 -0.13 -0.04 0.93 0.18 1s1mB1 LEU 170 HD23 -0.00 -0.00 0.05 -0.04 0.89 0.90 1s1mB1 PHE 171 H 0.31 0.21 0.21 -0.55 8.34 8.52 1s1mB1 PHE 171 HA 0.22 0.26 1.10 -0.75 4.62 5.45 1s1mB1 PHE 171 HB2 0.10 -0.00 0.19 -0.04 3.15 3.39 1s1mB1 PHE 171 HB3 0.10 -0.00 -0.03 -0.04 3.06 3.08 1s1mB1 PHE 171 HD2 0.12 0.01 -0.11 -0.04 7.28 7.26 1s1mB1 PHE 171 HE2 -0.05 -0.01 -0.15 -0.04 7.38 7.14 1s1mB1 PHE 171 HZ -0.15 0.12 -0.15 -0.04 7.32 7.10 1s1mB1 MET 172 H 0.18 0.80 0.29 -0.55 8.47 9.19 1s1mB1 MET 172 HA 0.12 0.20 0.95 -0.75 4.52 5.03 1s1mB1 MET 172 HB2 0.05 0.01 -0.08 -0.04 2.15 2.09 1s1mB1 MET 172 HB3 0.05 -0.07 0.08 -0.04 2.03 2.04 1s1mB1 MET 172 HG2 0.02 -0.01 -0.19 -0.04 2.63 2.41 1s1mB1 MET 172 HG3 0.03 0.02 -0.09 -0.04 2.56 2.48 1s1mB1 MET 172 HE3 -0.03 -0.01 -0.19 -0.04 2.10 1.82 1s1mB1 HIS 173 H 0.16 0.74 0.33 -0.55 8.41 9.10 1s1mB1 HIS 173 HA 0.05 0.38 1.17 -0.75 4.63 5.47 1s1mB1 HIS 173 HB2 0.07 -0.03 -0.13 -0.04 3.26 3.13 1s1mB1 HIS 173 HB3 0.04 0.06 0.05 -0.04 3.20 3.30 1s1mB1 HIS 173 HD2 -0.00 0.02 -0.22 -0.04 6.97 6.72 1s1mB1 HIS 173 HE1 0.01 0.06 -0.62 -0.04 7.75 7.15 1s1mB1 LEU 174 H -0.32 0.64 0.55 -0.55 8.37 8.69 1s1mB1 LEU 174 HA -0.14 0.36 1.11 -0.75 4.35 4.93 1s1mB1 LEU 174 HB2 -0.11 0.03 0.18 -0.04 1.64 1.70 1s1mB1 LEU 174 HB3 -0.12 -0.05 -0.03 -0.04 1.64 1.40 1s1mB1 LEU 174 HG -0.07 0.14 -0.05 -0.04 1.64 1.62 1s1mB1 LEU 174 HD13 -0.04 -0.01 -0.27 -0.04 0.93 0.57 1s1mB1 LEU 174 HD23 -0.06 -0.03 -0.26 -0.04 0.89 0.50 1s1mB1 THR 175 H -0.11 0.61 0.36 -0.55 8.28 8.59 1s1mB1 THR 175 HA -0.13 0.20 1.07 -0.75 4.39 4.78 1s1mB1 THR 175 HB -0.01 0.05 -0.08 -0.04 4.32 4.24 1s1mB1 THR 175 HG23 -0.06 -0.02 -0.25 -0.04 1.22 0.86 1s1mB1 LEU 176 H -0.02 0.13 0.15 -0.55 8.37 8.08 1s1mB1 LEU 176 HA -0.01 0.22 0.73 -0.75 4.35 4.54 1s1mB1 LEU 176 HB2 -0.01 0.02 0.10 -0.04 1.64 1.71 1s1mB1 LEU 176 HB3 0.00 -0.07 0.14 -0.04 1.64 1.67 1s1mB1 LEU 176 HG 0.01 -0.02 -0.21 -0.04 1.64 1.37 1s1mB1 LEU 176 HD13 0.01 -0.10 0.02 -0.04 0.93 0.82 1s1mB1 LEU 176 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 1s1mB1 VAL 177 H 0.01 0.57 0.13 -0.55 8.24 8.39 1s1mB1 VAL 177 HA 0.02 0.24 0.85 -0.75 4.13 4.49 1s1mB1 VAL 177 HB 0.02 0.02 -0.01 -0.04 2.12 2.10 1s1mB1 VAL 177 HG13 0.03 0.01 -0.16 -0.04 0.97 0.81 1s1mB1 VAL 177 HG23 0.01 0.00 -0.30 -0.04 0.95 0.62 1s1mB1 PRO 178 HA 0.05 0.01 0.48 -0.51 4.44 4.46 1s1mB1 PRO 178 HB2 -0.00 0.01 -0.15 -0.04 2.28 2.10 1s1mB1 PRO 178 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 1s1mB1 PRO 178 HG2 0.00 -0.01 0.06 -0.04 2.03 2.03 1s1mB1 PRO 178 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 1s1mB1 PRO 178 HD2 0.01 0.26 0.24 -0.04 3.68 4.15 1s1mB1 PRO 178 HD3 0.02 0.24 -0.08 -0.04 3.65 3.78 1s1mB1 TYR 179 H 0.14 0.12 0.23 -0.55 8.29 8.24 1s1mB1 TYR 179 HA 0.00 0.25 0.99 -0.75 4.56 5.05 1s1mB1 TYR 179 HB2 -0.00 0.02 -0.01 -0.04 3.06 3.02 1s1mB1 TYR 179 HB3 -0.00 -0.06 0.10 -0.04 2.98 2.98 1s1mB1 TYR 179 HD2 -0.00 -0.07 -0.29 -0.04 7.15 6.75 1s1mB1 TYR 179 HE2 0.00 0.00 -0.28 -0.04 6.85 6.53 1s1mB1 MET 180 H -0.76 0.91 0.27 -0.55 8.47 8.35 1s1mB1 MET 180 HA -0.24 0.16 1.02 -0.75 4.52 4.70 1s1mB1 MET 180 HB2 -0.20 0.20 0.06 -0.04 2.15 2.17 1s1mB1 MET 180 HB3 -0.26 -0.24 0.10 -0.04 2.03 1.59 1s1mB1 MET 180 HG2 -0.10 -0.14 0.10 -0.04 2.63 2.44 1s1mB1 MET 180 HG3 -0.12 -0.13 0.18 -0.04 2.56 2.45 1s1mB1 MET 180 HE3 -0.03 0.01 0.06 -0.04 2.10 2.09 1s1mB1 ALA 181 H -0.10 0.18 0.19 -0.55 8.40 8.12 1s1mB1 ALA 181 HA 0.13 0.19 0.57 -0.75 4.34 4.48 1s1mB1 ALA 181 HB3 0.06 0.01 0.12 -0.04 1.41 1.56 1s1mB1 ALA 182 H -0.06 0.01 0.09 -0.55 8.40 7.90 1s1mB1 ALA 182 HA -0.02 0.17 0.38 -0.75 4.34 4.11 1s1mB1 ALA 182 HB3 -0.03 0.00 0.10 -0.04 1.41 1.44 1s1mB1 SER 183 H -0.11 -0.00 -0.06 -0.55 8.46 7.74 1s1mB1 SER 183 HA -0.06 0.11 0.31 -0.75 4.49 4.10 1s1mB1 SER 183 HB2 -0.10 -0.05 0.07 -0.04 3.95 3.82 1s1mB1 SER 183 HB3 -0.16 -0.10 -0.06 -0.04 3.93 3.57 1s1mB1 GLY 184 H -0.22 -0.20 -1.27 -0.55 8.43 6.20 1s1mB1 GLY 184 HA2 -0.06 0.09 0.32 -0.51 4.01 3.85 1s1mB1 GLY 184 HA3 -0.02 0.07 0.48 -0.51 4.01 4.03 1s1mB1 GLU 185 H -0.40 -0.09 -0.10 -0.55 8.60 7.45 1s1mB1 GLU 185 HA -0.01 0.17 0.57 -0.75 4.29 4.27 1s1mB1 GLU 185 HB2 -0.01 -0.17 0.12 -0.04 2.09 1.98 1s1mB1 GLU 185 HB3 -0.02 0.23 -0.30 -0.04 1.99 1.86 1s1mB1 GLU 185 HG2 -0.10 -0.17 -0.35 -0.04 2.34 1.68 1s1mB1 GLU 185 HG3 -0.07 -0.04 -0.43 -0.04 2.34 1.77 1s1mB1 VAL 186 H 0.01 0.19 0.13 -0.55 8.24 8.02 1s1mB1 VAL 186 HA 0.02 0.20 0.59 -0.75 4.13 4.19 1s1mB1 VAL 186 HB 0.03 -0.02 -0.01 -0.04 2.12 2.08 1s1mB1 VAL 186 HG13 0.06 0.01 -0.09 -0.04 0.97 0.92 1s1mB1 VAL 186 HG23 0.06 0.00 0.11 -0.04 0.95 1.08 1s1mB1 LYS 187 H -0.00 0.56 0.19 -0.55 8.42 8.62 1s1mB1 LYS 187 HA 0.00 0.08 0.69 -0.75 4.32 4.34 1s1mB1 LYS 187 HB2 -0.00 0.03 0.22 -0.04 1.87 2.07 1s1mB1 LYS 187 HB3 -0.01 -0.05 0.06 -0.04 1.79 1.75 1s1mB1 LYS 187 HG2 -0.05 0.26 0.04 -0.04 1.46 1.67 1s1mB1 LYS 187 HG3 -0.04 -0.04 -0.04 -0.04 1.46 1.30 1s1mB1 LYS 187 HD2 -0.03 0.01 -0.64 -0.04 1.69 0.99 1s1mB1 LYS 187 HD3 -0.09 0.03 -0.23 -0.04 1.68 1.35 1s1mB1 LYS 187 HE2 -0.05 -0.04 -0.05 -0.04 2.99 2.81 1s1mB1 LYS 187 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.87 1s1mB1 THR 188 H 0.04 0.24 0.20 -0.55 8.28 8.21 1s1mB1 THR 188 HA 0.04 0.21 0.70 -0.75 4.39 4.58 1s1mB1 THR 188 HB 0.08 0.03 0.08 -0.04 4.32 4.46 1s1mB1 THR 188 HG23 0.05 0.05 -0.07 -0.04 1.22 1.22 1s1mB1 LYS 189 H 0.02 0.05 -0.10 -0.55 8.42 7.84 1s1mB1 LYS 189 HA -0.02 0.08 0.33 -0.75 4.32 3.96 1s1mB1 LYS 189 HB2 -0.01 -0.00 0.10 -0.04 1.87 1.93 1s1mB1 LYS 189 HB3 -0.00 0.05 0.03 -0.04 1.79 1.82 1s1mB1 LYS 189 HG2 -0.03 0.02 -0.07 -0.04 1.46 1.34 1s1mB1 LYS 189 HG3 -0.01 -0.07 -0.08 -0.04 1.46 1.26 1s1mB1 LYS 189 HD2 -0.05 0.03 -0.01 -0.04 1.69 1.61 1s1mB1 LYS 189 HD3 -0.06 0.00 0.02 -0.04 1.68 1.60 1s1mB1 LYS 189 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 1s1mB1 LYS 189 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 1s1mB1 PRO 190 HA 0.08 0.05 0.44 -0.51 4.44 4.50 1s1mB1 PRO 190 HB2 0.03 0.18 0.05 -0.04 2.28 2.51 1s1mB1 PRO 190 HB3 0.04 0.01 0.10 -0.04 2.02 2.13 1s1mB1 PRO 190 HG2 0.01 0.11 0.03 -0.04 2.03 2.15 1s1mB1 PRO 190 HG3 0.01 0.02 0.02 -0.04 2.03 2.04 1s1mB1 PRO 190 HD2 0.02 0.21 -0.33 -0.04 3.68 3.54 1s1mB1 PRO 190 HD3 0.01 0.03 0.02 -0.04 3.65 3.67 1s1mB1 THR 191 H 0.03 0.32 -0.33 -0.55 8.28 7.76 1s1mB1 THR 191 HA 0.05 -0.00 0.43 -0.75 4.39 4.11 1s1mB1 THR 191 HB 0.04 0.21 0.13 -0.04 4.32 4.66 1s1mB1 THR 191 HG23 0.05 0.01 -0.18 -0.04 1.22 1.06 1s1mB1 GLN 192 H 0.02 0.40 -0.05 -0.55 8.47 8.29 1s1mB1 GLN 192 HA -0.01 0.12 0.40 -0.75 4.36 4.11 1s1mB1 GLN 192 HB2 -0.04 0.21 0.26 -0.04 2.15 2.54 1s1mB1 GLN 192 HB3 -0.09 -0.04 -0.03 -0.04 2.02 1.82 1s1mB1 GLN 192 HG2 -0.16 0.05 -0.15 -0.04 2.40 2.09 1s1mB1 GLN 192 HG3 -0.00 0.04 -0.03 -0.04 2.39 2.36 1s1mB1 GLN 192 HE21 -0.20 -0.07 -0.05 -0.04 6.97 6.60 1s1mB1 GLN 192 HE22 -0.20 0.03 -0.01 -0.04 7.69 7.47 1s1mB1 HIS 193 H 0.09 0.67 0.00 -0.55 8.41 8.62 1s1mB1 HIS 193 HA -0.03 0.05 0.36 -0.75 4.63 4.25 1s1mB1 HIS 193 HB2 -0.03 -0.01 0.07 -0.04 3.26 3.25 1s1mB1 HIS 193 HB3 -0.01 0.03 0.07 -0.04 3.20 3.24 1s1mB1 HIS 193 HD2 0.00 -0.00 -0.05 -0.04 6.97 6.87 1s1mB1 HIS 193 HE1 -0.02 0.01 0.01 -0.04 7.75 7.71 1s1mB1 SER 194 H 0.01 0.28 -0.53 -0.55 8.46 7.67 1s1mB1 SER 194 HA -0.16 0.02 0.57 -0.75 4.49 4.17 1s1mB1 SER 194 HB2 0.07 0.11 0.21 -0.04 3.95 4.30 1s1mB1 SER 194 HB3 0.14 0.13 0.14 -0.04 3.93 4.30 1s1mB1 VAL 195 H -0.01 1.01 0.15 -0.55 8.24 8.85 1s1mB1 VAL 195 HA -0.12 -0.02 0.42 -0.75 4.13 3.66 1s1mB1 VAL 195 HB -0.02 0.05 0.19 -0.04 2.12 2.30 1s1mB1 VAL 195 HG13 -0.04 -0.00 0.02 -0.04 0.97 0.91 1s1mB1 VAL 195 HG23 0.04 0.04 0.03 -0.04 0.95 1.02 1s1mB1 LYS 196 H -0.11 0.42 -0.56 -0.55 8.42 7.62 1s1mB1 LYS 196 HA -0.07 0.02 0.44 -0.75 4.32 3.94 1s1mB1 LYS 196 HB2 -0.04 -0.04 0.05 -0.04 1.87 1.81 1s1mB1 LYS 196 HB3 -0.10 0.07 0.19 -0.04 1.79 1.91 1s1mB1 LYS 196 HG2 -0.05 0.04 -0.11 -0.04 1.46 1.29 1s1mB1 LYS 196 HG3 -0.03 -0.05 -0.03 -0.04 1.46 1.31 1s1mB1 LYS 196 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1s1mB1 LYS 196 HD3 0.16 -0.04 -0.01 -0.04 1.68 1.74 1s1mB1 LYS 196 HE2 0.17 0.01 -0.02 -0.04 2.99 3.10 1s1mB1 LYS 196 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 1s1mB1 GLU 197 H -0.24 0.42 -0.17 -0.55 8.60 8.06 1s1mB1 GLU 197 HA -0.11 0.02 0.43 -0.75 4.29 3.87 1s1mB1 GLU 197 HB2 -0.16 0.09 0.09 -0.04 2.09 2.08 1s1mB1 GLU 197 HB3 -0.10 -0.10 -0.02 -0.04 1.99 1.73 1s1mB1 GLU 197 HG2 -0.51 0.22 0.15 -0.04 2.34 2.15 1s1mB1 GLU 197 HG3 -0.22 -0.04 0.05 -0.04 2.34 2.09 1s1mB1 LEU 198 H -0.17 0.38 -0.20 -0.55 8.37 7.83 1s1mB1 LEU 198 HA -0.16 -0.09 0.36 -0.75 4.35 3.71 1s1mB1 LEU 198 HB2 -0.19 0.19 0.21 -0.04 1.64 1.80 1s1mB1 LEU 198 HB3 -0.22 0.17 -0.06 -0.04 1.64 1.48 1s1mB1 LEU 198 HG -0.42 0.02 -0.02 -0.04 1.64 1.17 1s1mB1 LEU 198 HD13 -0.49 -0.02 -0.10 -0.04 0.93 0.29 1s1mB1 LEU 198 HD23 -0.22 -0.04 -0.09 -0.04 0.89 0.50 1s1mB1 LEU 199 H -0.12 0.46 -0.12 -0.55 8.37 8.05 1s1mB1 LEU 199 HA -0.10 0.04 0.29 -0.75 4.35 3.82 1s1mB1 LEU 199 HB2 -0.07 0.07 0.15 -0.04 1.64 1.76 1s1mB1 LEU 199 HB3 -0.06 -0.08 -0.02 -0.04 1.64 1.44 1s1mB1 LEU 199 HG -0.09 0.14 0.12 -0.04 1.64 1.78 1s1mB1 LEU 199 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.80 1s1mB1 LEU 199 HD23 -0.07 -0.01 -0.15 -0.04 0.89 0.62 1s1mB1 SER 200 H -0.08 0.51 -0.18 -0.55 8.46 8.17 1s1mB1 SER 200 HA -0.04 -0.02 0.30 -0.75 4.49 3.98 1s1mB1 SER 200 HB2 -0.03 -0.09 0.12 -0.04 3.95 3.91 1s1mB1 SER 200 HB3 -0.05 0.14 0.17 -0.04 3.93 4.14 1s1mB1 ILE 201 H -0.08 0.44 -0.71 -0.55 8.25 7.35 1s1mB1 ILE 201 HA -0.05 0.21 1.12 -0.75 4.18 4.71 1s1mB1 ILE 201 HB -0.04 -0.09 0.17 -0.04 1.89 1.89 1s1mB1 ILE 201 HG12 -0.08 0.29 0.08 -0.04 1.49 1.74 1s1mB1 ILE 201 HG13 -0.09 -0.02 -0.10 -0.04 1.21 0.95 1s1mB1 ILE 201 HG23 -0.04 -0.02 -0.12 -0.04 0.93 0.71 1s1mB1 ILE 201 HD13 -0.04 -0.06 -0.05 -0.04 0.88 0.68 1s1mB1 GLY 202 H -0.08 0.66 -0.03 -0.55 8.43 8.44 1s1mB1 GLY 202 HA2 -0.07 -0.02 0.32 -0.51 4.01 3.72 1s1mB1 GLY 202 HA3 -0.08 0.13 0.77 -0.51 4.01 4.33 1s1mB1 ILE 203 H -0.16 0.54 -0.16 -0.55 8.25 7.92 1s1mB1 ILE 203 HA -0.36 0.28 1.26 -0.75 4.18 4.60 1s1mB1 ILE 203 HB -0.28 -0.04 -0.05 -0.04 1.89 1.48 1s1mB1 ILE 203 HG12 -0.54 0.04 -0.20 -0.04 1.49 0.75 1s1mB1 ILE 203 HG13 -0.22 0.03 -0.40 -0.04 1.21 0.58 1s1mB1 ILE 203 HG23 -0.88 -0.02 -0.36 -0.04 0.93 -0.37 1s1mB1 ILE 203 HD13 -0.10 0.01 -0.12 -0.04 0.88 0.63 1s1mB1 GLN 204 H -0.30 0.23 0.05 -0.55 8.47 7.91 1s1mB1 GLN 204 HA -0.12 0.17 0.75 -0.75 4.36 4.41 1s1mB1 GLN 204 HB2 -0.07 -0.04 -0.05 -0.04 2.15 1.95 1s1mB1 GLN 204 HB3 -0.07 -0.04 0.13 -0.04 2.02 1.99 1s1mB1 GLN 204 HG2 -0.01 -0.06 -0.03 -0.04 2.40 2.26 1s1mB1 GLN 204 HG3 -0.00 0.10 -0.20 -0.04 2.39 2.24 1s1mB1 GLN 204 HE21 -0.02 0.06 0.07 -0.04 6.97 7.05 1s1mB1 GLN 204 HE22 -0.01 0.22 -0.08 -0.04 7.69 7.78 1s1mB1 PRO 205 HA 0.09 -0.07 0.34 -0.51 4.44 4.30 1s1mB1 PRO 205 HB2 0.06 0.06 -0.23 -0.04 2.28 2.12 1s1mB1 PRO 205 HB3 0.09 -0.05 -0.03 -0.04 2.02 1.99 1s1mB1 PRO 205 HG2 -0.02 0.04 0.02 -0.04 2.03 2.03 1s1mB1 PRO 205 HG3 -0.14 -0.06 -0.01 -0.04 2.03 1.78 1s1mB1 PRO 205 HD2 -0.07 0.18 0.21 -0.04 3.68 3.96 1s1mB1 PRO 205 HD3 -0.15 0.21 0.03 -0.04 3.65 3.69 1s1mB1 ASP 206 H 0.22 0.30 0.41 -0.55 8.40 8.78 1s1mB1 ASP 206 HA 0.12 0.23 0.82 -0.75 4.63 5.05 1s1mB1 ASP 206 HB2 0.19 -0.05 0.20 -0.04 2.71 3.01 1s1mB1 ASP 206 HB3 0.20 0.01 0.15 -0.04 2.70 3.02 1s1mB1 ILE 207 H 0.13 0.37 0.35 -0.55 8.25 8.55 1s1mB1 ILE 207 HA -0.04 0.24 0.91 -0.75 4.18 4.54 1s1mB1 ILE 207 HB 0.05 -0.14 0.06 -0.04 1.89 1.82 1s1mB1 ILE 207 HG12 0.15 0.16 -0.46 -0.04 1.49 1.30 1s1mB1 ILE 207 HG13 0.13 -0.02 -0.19 -0.04 1.21 1.09 1s1mB1 ILE 207 HG23 -0.08 -0.01 -0.05 -0.04 0.93 0.75 1s1mB1 ILE 207 HD13 0.13 -0.01 -0.10 -0.04 0.88 0.86 1s1mB1 LEU 208 H -0.04 0.69 0.30 -0.55 8.37 8.78 1s1mB1 LEU 208 HA 0.04 0.27 1.12 -0.75 4.35 5.04 1s1mB1 LEU 208 HB2 -0.00 -0.00 0.09 -0.04 1.64 1.69 1s1mB1 LEU 208 HB3 0.01 -0.04 -0.15 -0.04 1.64 1.42 1s1mB1 LEU 208 HG 0.06 0.01 -0.41 -0.04 1.64 1.25 1s1mB1 LEU 208 HD13 0.04 0.01 -0.18 -0.04 0.93 0.75 1s1mB1 LEU 208 HD23 0.12 0.01 -0.09 -0.04 0.89 0.89 1s1mB1 ILE 209 H -0.02 0.67 0.25 -0.55 8.25 8.60 1s1mB1 ILE 209 HA -0.04 0.16 0.81 -0.75 4.18 4.36 1s1mB1 ILE 209 HB -0.04 -0.03 0.00 -0.04 1.89 1.78 1s1mB1 ILE 209 HG12 -0.05 -0.01 -0.17 -0.04 1.49 1.23 1s1mB1 ILE 209 HG13 -0.04 0.05 -0.25 -0.04 1.21 0.92 1s1mB1 ILE 209 HG23 -0.05 -0.01 -0.28 -0.04 0.93 0.55 1s1mB1 ILE 209 HD13 -0.02 -0.00 -0.23 -0.04 0.88 0.58 1s1mB1 CYS 210 H -0.03 1.33 0.35 -0.55 8.50 9.60 1s1mB1 CYS 210 HA -0.03 0.12 0.85 -0.75 4.58 4.77 1s1mB1 CYS 210 HB2 -0.01 -0.08 0.10 -0.04 2.97 2.94 1s1mB1 CYS 210 HB3 -0.00 -0.02 -0.09 -0.04 2.97 2.81 1s1mB1 ARG 211 H -0.03 0.75 0.33 -0.55 8.46 8.96 1s1mB1 ARG 211 HA -0.03 0.35 0.89 -0.75 4.34 4.80 1s1mB1 ARG 211 HB2 -0.03 -0.09 0.09 -0.04 1.90 1.84 1s1mB1 ARG 211 HB3 -0.03 0.02 -0.02 -0.04 1.80 1.73 1s1mB1 ARG 211 HG2 -0.05 -0.06 -0.21 -0.04 1.67 1.31 1s1mB1 ARG 211 HG3 -0.05 -0.09 -0.07 -0.04 1.67 1.42 1s1mB1 ARG 211 HD2 -0.05 0.07 -0.04 -0.04 3.22 3.15 1s1mB1 ARG 211 HD3 -0.06 -0.11 -0.10 -0.04 3.22 2.91 1s1mB1 SER 212 H -0.01 0.43 0.13 -0.55 8.46 8.45 1s1mB1 SER 212 HA 0.01 0.14 0.81 -0.75 4.49 4.70 1s1mB1 SER 212 HB2 0.01 -0.01 -0.27 -0.04 3.95 3.64 1s1mB1 SER 212 HB3 0.01 0.37 -0.03 -0.04 3.93 4.23 1s1mB1 ASP 213 H 0.03 0.18 0.16 -0.55 8.40 8.22 1s1mB1 ASP 213 HA -0.01 0.05 0.39 -0.75 4.63 4.30 1s1mB1 ASP 213 HB2 0.01 -0.04 0.12 -0.04 2.71 2.76 1s1mB1 ASP 213 HB3 -0.09 0.06 -0.28 -0.04 2.70 2.34 1s1mB1 ARG 214 H -0.01 0.17 -0.43 -0.55 8.46 7.64 1s1mB1 ARG 214 HA -0.03 0.12 0.60 -0.75 4.34 4.28 1s1mB1 ARG 214 HB2 -0.05 0.08 -0.05 -0.04 1.90 1.85 1s1mB1 ARG 214 HB3 -0.07 0.10 -0.05 -0.04 1.80 1.73 1s1mB1 ARG 214 HG2 -0.06 -0.37 -0.30 -0.04 1.67 0.90 1s1mB1 ARG 214 HG3 -0.03 0.07 -0.15 -0.04 1.67 1.52 1s1mB1 ARG 214 HD2 -0.28 0.03 -0.11 -0.04 3.22 2.82 1s1mB1 ARG 214 HD3 -0.21 0.07 -0.12 -0.04 3.22 2.91 1s1mB1 ALA 215 H -0.02 0.14 0.08 -0.55 8.40 8.05 1s1mB1 ALA 215 HA -0.01 -0.03 0.29 -0.75 4.34 3.83 1s1mB1 ALA 215 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41 1s1mB1 VAL 216 H -0.01 0.07 0.12 -0.55 8.24 7.88 1s1mB1 VAL 216 HA 0.01 0.19 0.67 -0.75 4.13 4.25 1s1mB1 VAL 216 HB -0.00 -0.03 0.03 -0.04 2.12 2.08 1s1mB1 VAL 216 HG13 0.01 -0.02 -0.32 -0.04 0.97 0.61 1s1mB1 VAL 216 HG23 0.01 0.01 -0.13 -0.04 0.95 0.80 1s1mB1 PRO 217 HA 0.00 0.10 0.45 -0.51 4.44 4.48 1s1mB1 PRO 217 HB2 0.01 -0.12 0.05 -0.04 2.28 2.18 1s1mB1 PRO 217 HB3 0.01 0.11 0.08 -0.04 2.02 2.18 1s1mB1 PRO 217 HG2 0.03 -0.01 0.11 -0.04 2.03 2.12 1s1mB1 PRO 217 HG3 0.03 0.14 0.08 -0.04 2.03 2.23 1s1mB1 PRO 217 HD2 0.03 0.03 0.19 -0.04 3.68 3.88 1s1mB1 PRO 217 HD3 0.02 0.44 0.37 -0.04 3.65 4.44 1s1mB1 ALA 218 H -0.01 0.24 0.19 -0.55 8.40 8.27 1s1mB1 ALA 218 HA -0.01 0.12 0.34 -0.75 4.34 4.04 1s1mB1 ALA 218 HB3 -0.01 0.04 0.11 -0.04 1.41 1.50 1s1mB1 ASN 219 H -0.01 0.09 -0.24 -0.55 8.53 7.83 1s1mB1 ASN 219 HA -0.02 0.07 0.36 -0.75 4.76 4.43 1s1mB1 ASN 219 HB2 -0.00 -0.04 0.07 -0.04 2.88 2.86 1s1mB1 ASN 219 HB3 -0.01 0.05 -0.02 -0.04 2.79 2.78 1s1mB1 ASN 219 HD21 -0.01 0.04 0.01 -0.04 7.03 7.03 1s1mB1 ASN 219 HD22 -0.00 0.00 0.02 -0.04 7.74 7.71 1s1mB1 GLU 220 H 0.00 0.36 -0.12 -0.55 8.60 8.30 1s1mB1 GLU 220 HA 0.01 0.02 0.38 -0.75 4.29 3.95 1s1mB1 GLU 220 HB2 0.02 0.08 0.06 -0.04 2.09 2.21 1s1mB1 GLU 220 HB3 0.02 -0.04 -0.08 -0.04 1.99 1.86 1s1mB1 GLU 220 HG2 0.03 -0.01 0.07 -0.04 2.34 2.39 1s1mB1 GLU 220 HG3 0.03 0.01 0.02 -0.04 2.34 2.35 1s1mB1 ARG 221 H 0.00 0.38 -0.30 -0.55 8.46 7.99 1s1mB1 ARG 221 HA 0.00 -0.02 0.31 -0.75 4.34 3.89 1s1mB1 ARG 221 HB2 -0.01 0.03 0.06 -0.04 1.90 1.94 1s1mB1 ARG 221 HB3 -0.02 0.04 -0.06 -0.04 1.80 1.72 1s1mB1 ARG 221 HG2 -0.00 -0.09 -0.26 -0.04 1.67 1.28 1s1mB1 ARG 221 HG3 -0.00 -0.03 -0.73 -0.04 1.67 0.87 1s1mB1 ARG 221 HD2 -0.02 -0.01 -0.32 -0.04 3.22 2.82 1s1mB1 ARG 221 HD3 -0.01 0.05 -0.12 -0.04 3.22 3.10 1s1mB1 ALA 222 H -0.01 1.12 -0.01 -0.55 8.40 8.95 1s1mB1 ALA 222 HA -0.02 0.04 0.36 -0.75 4.34 3.96 1s1mB1 ALA 222 HB3 -0.03 -0.00 0.05 -0.04 1.41 1.38 1s1mB1 LYS 223 H -0.02 0.42 -0.38 -0.55 8.42 7.89 1s1mB1 LYS 223 HA -0.14 -0.02 0.47 -0.75 4.32 3.88 1s1mB1 LYS 223 HB2 -0.04 0.02 0.16 -0.04 1.87 1.96 1s1mB1 LYS 223 HB3 0.03 0.22 0.26 -0.04 1.79 2.25 1s1mB1 LYS 223 HG2 0.20 -0.01 -0.12 -0.04 1.46 1.49 1s1mB1 LYS 223 HG3 -0.28 -0.03 0.05 -0.04 1.46 1.16 1s1mB1 LYS 223 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.63 1s1mB1 LYS 223 HD3 0.04 -0.00 0.03 -0.04 1.68 1.72 1s1mB1 LYS 223 HE2 0.34 -0.00 -0.04 -0.04 2.99 3.25 1s1mB1 LYS 223 HE3 0.30 0.00 -0.01 -0.04 2.99 3.24 1s1mB1 ILE 224 H 0.04 0.48 0.00 -0.55 8.25 8.23 1s1mB1 ILE 224 HA 0.14 -0.02 0.28 -0.75 4.18 3.82 1s1mB1 ILE 224 HB 0.03 0.14 0.15 -0.04 1.89 2.16 1s1mB1 ILE 224 HG12 0.05 -0.09 -0.04 -0.04 1.49 1.37 1s1mB1 ILE 224 HG13 0.08 -0.08 0.02 -0.04 1.21 1.19 1s1mB1 ILE 224 HG23 0.04 -0.01 -0.25 -0.04 0.93 0.67 1s1mB1 ILE 224 HD13 0.03 0.07 -0.24 -0.04 0.88 0.69 1s1mB1 ALA 225 H 0.01 0.68 -0.10 -0.55 8.40 8.45 1s1mB1 ALA 225 HA 0.01 -0.09 0.27 -0.75 4.34 3.78 1s1mB1 ALA 225 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 1s1mB1 LEU 226 H 0.01 0.25 -0.16 -0.55 8.37 7.92 1s1mB1 LEU 226 HA 0.04 0.03 0.66 -0.75 4.35 4.32 1s1mB1 LEU 226 HB2 -0.01 -0.08 0.10 -0.04 1.64 1.60 1s1mB1 LEU 226 HB3 -0.04 0.10 0.19 -0.04 1.64 1.84 1s1mB1 LEU 226 HG 0.02 0.18 -0.74 -0.04 1.64 1.07 1s1mB1 LEU 226 HD13 -0.02 -0.04 -0.04 -0.04 0.93 0.79 1s1mB1 LEU 226 HD23 -0.29 -0.02 0.06 -0.04 0.89 0.60 1s1mB1 PHE 227 H 0.11 0.88 0.14 -0.55 8.34 8.91 1s1mB1 PHE 227 HA 0.00 0.00 0.37 -0.75 4.62 4.24 1s1mB1 PHE 227 HB2 0.00 0.23 -0.18 -0.04 3.15 3.16 1s1mB1 PHE 227 HB3 0.01 -0.15 -0.05 -0.04 3.06 2.82 1s1mB1 PHE 227 HD2 0.00 -0.04 0.04 -0.04 7.28 7.24 1s1mB1 PHE 227 HE2 0.00 -0.03 -0.01 -0.04 7.38 7.30 1s1mB1 PHE 227 HZ 0.00 -0.03 -0.01 -0.04 7.32 7.24 1s1mB1 CYS 228 H 0.26 -0.05 0.27 -0.55 8.50 8.43 1s1mB1 CYS 228 HA 0.04 -0.03 0.36 -0.75 4.58 4.19 1s1mB1 CYS 228 HB2 -0.10 -0.14 -0.30 -0.04 2.97 2.38 1s1mB1 CYS 228 HB3 -0.02 -0.11 0.19 -0.04 2.97 2.99 1s1mB1 ASN 229 H 0.01 -0.10 0.12 -0.55 8.53 8.01 1s1mB1 ASN 229 HA 0.02 -0.18 0.36 -0.75 4.76 4.20 1s1mB1 ASN 229 HB2 0.05 0.61 0.08 -0.04 2.88 3.58 1s1mB1 ASN 229 HB3 0.04 -0.25 -0.08 -0.04 2.79 2.46 1s1mB1 ASN 229 HD21 0.03 -0.23 -0.19 -0.04 7.03 6.60 1s1mB1 ASN 229 HD22 0.02 -0.08 0.04 -0.04 7.74 7.67 1s1mB1 VAL 230 H 0.05 0.93 0.39 -0.55 8.24 9.06 1s1mB1 VAL 230 HA 0.03 0.00 0.45 -0.75 4.13 3.86 1s1mB1 VAL 230 HB 0.02 0.12 0.25 -0.04 2.12 2.47 1s1mB1 VAL 230 HG13 0.02 -0.06 0.08 -0.04 0.97 0.97 1s1mB1 VAL 230 HG23 0.02 -0.06 -0.55 -0.04 0.95 0.32 1s1mB1 PRO 231 HA 0.02 0.20 0.80 -0.51 4.44 4.95 1s1mB1 PRO 231 HB2 -0.04 -0.17 -0.30 -0.04 2.28 1.73 1s1mB1 PRO 231 HB3 -0.02 0.15 -0.07 -0.04 2.02 2.04 1s1mB1 PRO 231 HG2 0.01 -0.12 -0.25 -0.04 2.03 1.62 1s1mB1 PRO 231 HG3 0.02 0.09 -0.37 -0.04 2.03 1.73 1s1mB1 PRO 231 HD2 0.02 0.19 0.03 -0.04 3.68 3.88 1s1mB1 PRO 231 HD3 0.02 0.14 -1.20 -0.04 3.65 2.57 1s1mB1 GLU 232 H -0.01 0.12 0.09 -0.55 8.60 8.26 1s1mB1 GLU 232 HA -0.00 0.31 0.89 -0.75 4.29 4.73 1s1mB1 GLU 232 HB2 0.05 0.09 0.05 -0.04 2.09 2.24 1s1mB1 GLU 232 HB3 0.03 -0.12 0.21 -0.04 1.99 2.07 1s1mB1 GLU 232 HG2 0.04 0.01 0.01 -0.04 2.34 2.36 1s1mB1 GLU 232 HG3 0.01 -0.03 -0.07 -0.04 2.34 2.21 1s1mB1 LYS 233 H -0.09 0.19 0.10 -0.55 8.42 8.06 1s1mB1 LYS 233 HA -0.07 0.14 0.65 -0.75 4.32 4.28 1s1mB1 LYS 233 HB2 -0.03 0.03 0.09 -0.04 1.87 1.91 1s1mB1 LYS 233 HB3 -0.03 -0.03 0.07 -0.04 1.79 1.76 1s1mB1 LYS 233 HG2 -0.07 0.01 0.01 -0.04 1.46 1.37 1s1mB1 LYS 233 HG3 -0.04 0.03 0.16 -0.04 1.46 1.56 1s1mB1 LYS 233 HD2 0.02 -0.01 0.02 -0.04 1.69 1.67 1s1mB1 LYS 233 HD3 0.02 0.02 0.02 -0.04 1.68 1.69 1s1mB1 LYS 233 HE2 -0.00 0.01 0.04 -0.04 2.99 3.00 1s1mB1 LYS 233 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 1s1mB1 ALA 234 H -0.21 0.10 -0.36 -0.55 8.40 7.39 1s1mB1 ALA 234 HA -0.46 0.17 0.59 -0.75 4.34 3.88 1s1mB1 ALA 234 HB3 -0.66 0.00 0.17 -0.04 1.41 0.88 1s1mB1 VAL 235 H -0.11 0.11 -0.68 -0.55 8.24 7.00 1s1mB1 VAL 235 HA -0.06 0.16 0.98 -0.75 4.13 4.45 1s1mB1 VAL 235 HB -0.04 -0.03 0.01 -0.04 2.12 2.03 1s1mB1 VAL 235 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.78 1s1mB1 VAL 235 HG23 -0.03 0.00 -0.21 -0.04 0.95 0.67 1s1mB1 ILE 236 H -0.05 1.21 0.38 -0.55 8.25 9.25 1s1mB1 ILE 236 HA -0.05 0.20 1.08 -0.75 4.18 4.66 1s1mB1 ILE 236 HB -0.05 -0.07 -0.00 -0.04 1.89 1.73 1s1mB1 ILE 236 HG12 -0.08 0.04 -0.26 -0.04 1.49 1.15 1s1mB1 ILE 236 HG13 -0.06 -0.07 -0.12 -0.04 1.21 0.92 1s1mB1 ILE 236 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 1s1mB1 ILE 236 HD13 -0.08 0.03 -0.39 -0.04 0.88 0.40 1s1mB1 SER 237 H -0.03 0.22 0.19 -0.55 8.46 8.30 1s1mB1 SER 237 HA -0.02 0.18 0.77 -0.75 4.49 4.66 1s1mB1 SER 237 HB2 -0.02 0.13 0.12 -0.04 3.95 4.14 1s1mB1 SER 237 HB3 -0.02 0.05 0.19 -0.04 3.93 4.11 1s1mB1 LEU 238 H -0.03 0.85 0.18 -0.55 8.37 8.83 1s1mB1 LEU 238 HA -0.04 0.12 0.71 -0.75 4.35 4.38 1s1mB1 LEU 238 HB2 -0.05 0.01 -0.15 -0.04 1.64 1.41 1s1mB1 LEU 238 HB3 -0.05 -0.02 -0.10 -0.04 1.64 1.43 1s1mB1 LEU 238 HG -0.05 0.04 -0.12 -0.04 1.64 1.47 1s1mB1 LEU 238 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.77 1s1mB1 LEU 238 HD23 -0.08 -0.02 -0.10 -0.04 0.89 0.64 1s1mB1 LYS 239 H -0.03 0.08 -0.16 -0.55 8.42 7.76 1s1mB1 LYS 239 HA -0.02 0.24 0.35 -0.75 4.32 4.14 1s1mB1 LYS 239 HB2 -0.02 -0.12 -0.22 -0.04 1.87 1.46 1s1mB1 LYS 239 HB3 -0.02 -0.08 -0.14 -0.04 1.79 1.51 1s1mB1 LYS 239 HG2 -0.02 -0.09 -0.30 -0.04 1.46 1.00 1s1mB1 LYS 239 HG3 -0.02 0.31 -0.59 -0.04 1.46 1.11 1s1mB1 LYS 239 HD2 -0.02 0.07 -0.03 -0.04 1.69 1.66 1s1mB1 LYS 239 HD3 -0.02 -0.10 -0.04 -0.04 1.68 1.48 1s1mB1 LYS 239 HE2 -0.02 -0.04 -0.14 -0.04 2.99 2.75 1s1mB1 LYS 239 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.89 1s1mB1 ASP 240 H -0.03 0.23 -0.02 -0.55 8.40 8.04 1s1mB1 ASP 240 HA -0.03 0.05 0.57 -0.75 4.63 4.47 1s1mB1 ASP 240 HB2 -0.03 0.10 0.17 -0.04 2.71 2.92 1s1mB1 ASP 240 HB3 -0.03 0.02 -0.05 -0.04 2.70 2.59 1s1mB1 VAL 241 H -0.04 0.14 0.12 -0.55 8.24 7.90 1s1mB1 VAL 241 HA -0.02 0.24 0.87 -0.75 4.13 4.47 1s1mB1 VAL 241 HB -0.02 -0.10 0.02 -0.04 2.12 1.99 1s1mB1 VAL 241 HG13 -0.03 0.07 -0.24 -0.04 0.97 0.72 1s1mB1 VAL 241 HG23 -0.05 -0.01 -0.21 -0.04 0.95 0.65 1s1mB1 ASP 242 H -0.02 0.19 0.11 -0.55 8.40 8.14 1s1mB1 ASP 242 HA -0.03 0.18 0.66 -0.75 4.63 4.69 1s1mB1 ASP 242 HB2 -0.01 0.05 0.14 -0.04 2.71 2.84 1s1mB1 ASP 242 HB3 -0.01 0.03 0.06 -0.04 2.70 2.73 1s1mB1 SER 243 H -0.04 0.06 -0.27 -0.55 8.46 7.66 1s1mB1 SER 243 HA -0.13 0.15 0.66 -0.75 4.49 4.41 1s1mB1 SER 243 HB2 -0.03 0.23 -0.01 -0.04 3.95 4.10 1s1mB1 SER 243 HB3 0.01 0.01 -0.14 -0.04 3.93 3.76 1s1mB1 ILE 244 H -0.25 0.27 0.06 -0.55 8.25 7.78 1s1mB1 ILE 244 HA -0.07 0.07 0.34 -0.75 4.18 3.76 1s1mB1 ILE 244 HB 0.03 0.02 0.07 -0.04 1.89 1.96 1s1mB1 ILE 244 HG12 -0.55 -0.03 0.04 -0.04 1.49 0.91 1s1mB1 ILE 244 HG13 -0.12 0.09 -0.26 -0.04 1.21 0.87 1s1mB1 ILE 244 HG23 -0.10 0.01 -0.00 -0.04 0.93 0.80 1s1mB1 ILE 244 HD13 0.09 0.01 -0.05 -0.04 0.88 0.89 1s1mB1 TYR 245 H -0.34 0.07 -0.52 -0.55 8.29 6.95 1s1mB1 TYR 245 HA 0.08 0.12 0.36 -0.75 4.56 4.37 1s1mB1 TYR 245 HB2 0.16 0.04 -0.05 -0.04 3.06 3.17 1s1mB1 TYR 245 HB3 0.38 0.06 0.08 -0.04 2.98 3.46 1s1mB1 TYR 245 HD2 0.11 0.06 -0.11 -0.04 7.15 7.17 1s1mB1 TYR 245 HE2 0.08 0.06 -0.04 -0.04 6.85 6.90 1s1mB1 LYS 246 H 0.05 0.49 -0.49 -0.55 8.42 7.91 1s1mB1 LYS 246 HA 0.09 0.13 0.51 -0.75 4.32 4.30 1s1mB1 LYS 246 HB2 0.01 0.03 -0.00 -0.04 1.87 1.87 1s1mB1 LYS 246 HB3 0.04 -0.03 0.07 -0.04 1.79 1.83 1s1mB1 LYS 246 HG2 0.10 0.04 -0.09 -0.04 1.46 1.47 1s1mB1 LYS 246 HG3 0.07 -0.02 -0.01 -0.04 1.46 1.46 1s1mB1 LYS 246 HD2 0.02 -0.14 0.02 -0.04 1.69 1.55 1s1mB1 LYS 246 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 1s1mB1 LYS 246 HE2 0.06 0.05 -0.05 -0.04 2.99 3.02 1s1mB1 LYS 246 HE3 0.07 0.02 -0.06 -0.04 2.99 2.97 1s1mB1 ILE 247 H -0.03 0.52 -0.21 -0.55 8.25 7.98 1s1mB1 ILE 247 HA -0.06 0.01 0.43 -0.75 4.18 3.80 1s1mB1 ILE 247 HB -0.16 0.17 0.13 -0.04 1.89 1.99 1s1mB1 ILE 247 HG12 -0.07 0.01 -0.05 -0.04 1.49 1.34 1s1mB1 ILE 247 HG13 -0.06 -0.04 0.02 -0.04 1.21 1.09 1s1mB1 ILE 247 HG23 -0.16 -0.01 -0.13 -0.04 0.93 0.59 1s1mB1 ILE 247 HD13 -0.11 -0.00 -0.04 -0.04 0.88 0.69 1s1mB1 PRO 248 HA -0.15 0.06 0.28 -0.51 4.44 4.12 1s1mB1 PRO 248 HB2 -0.20 0.01 -0.03 -0.04 2.28 2.01 1s1mB1 PRO 248 HB3 -0.24 0.12 0.09 -0.04 2.02 1.94 1s1mB1 PRO 248 HG2 -0.98 0.10 0.06 -0.04 2.03 1.17 1s1mB1 PRO 248 HG3 -0.58 0.06 0.09 -0.04 2.03 1.57 1s1mB1 PRO 248 HD2 -0.15 0.21 -0.21 -0.04 3.68 3.49 1s1mB1 PRO 248 HD3 -0.23 0.10 0.10 -0.04 3.65 3.58 1s1mB1 GLY 249 H -0.03 0.21 -0.51 -0.55 8.43 7.56 1s1mB1 GLY 249 HA2 0.02 0.04 0.37 -0.51 4.01 3.92 1s1mB1 GLY 249 HA3 0.03 0.09 0.25 -0.51 4.01 3.86 1s1mB1 LEU 250 H -0.02 0.47 -0.02 -0.55 8.37 8.25 1s1mB1 LEU 250 HA -0.01 0.05 0.48 -0.75 4.35 4.11 1s1mB1 LEU 250 HB2 -0.04 0.05 0.13 -0.04 1.64 1.73 1s1mB1 LEU 250 HB3 -0.03 -0.02 -0.00 -0.04 1.64 1.55 1s1mB1 LEU 250 HG -0.01 0.32 0.06 -0.04 1.64 1.97 1s1mB1 LEU 250 HD13 -0.02 -0.04 -0.12 -0.04 0.93 0.70 1s1mB1 LEU 250 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 1s1mB1 LEU 251 H -0.05 0.65 -0.08 -0.55 8.37 8.34 1s1mB1 LEU 251 HA -0.04 0.09 0.47 -0.75 4.35 4.11 1s1mB1 LEU 251 HB2 -0.07 0.11 0.05 -0.04 1.64 1.69 1s1mB1 LEU 251 HB3 -0.05 -0.08 -0.01 -0.04 1.64 1.45 1s1mB1 LEU 251 HG -0.09 0.14 -0.01 -0.04 1.64 1.65 1s1mB1 LEU 251 HD13 -0.11 -0.02 -0.15 -0.04 0.93 0.61 1s1mB1 LEU 251 HD23 -0.06 -0.00 -0.08 -0.04 0.89 0.70 1s1mB1 LYS 252 H -0.03 0.60 -0.16 -0.55 8.42 8.28 1s1mB1 LYS 252 HA -0.01 -0.15 0.37 -0.75 4.32 3.79 1s1mB1 LYS 252 HB2 0.00 0.08 0.14 -0.04 1.87 2.05 1s1mB1 LYS 252 HB3 0.01 0.13 0.13 -0.04 1.79 2.01 1s1mB1 LYS 252 HG2 0.01 -0.00 -0.11 -0.04 1.46 1.32 1s1mB1 LYS 252 HG3 0.01 -0.08 0.05 -0.04 1.46 1.40 1s1mB1 LYS 252 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.63 1s1mB1 LYS 252 HD3 0.03 0.01 -0.04 -0.04 1.68 1.64 1s1mB1 LYS 252 HE2 0.02 -0.06 0.02 -0.04 2.99 2.93 1s1mB1 LYS 252 HE3 0.03 -0.02 0.06 -0.04 2.99 3.02 1s1mB1 SER 253 H -0.01 0.53 -0.23 -0.55 8.46 8.22 1s1mB1 SER 253 HA 0.00 0.00 0.44 -0.75 4.49 4.18 1s1mB1 SER 253 HB2 0.00 -0.07 0.12 -0.04 3.95 3.96 1s1mB1 SER 253 HB3 0.00 0.10 0.19 -0.04 3.93 4.18 1s1mB1 GLN 254 H -0.02 0.32 -0.60 -0.55 8.47 7.63 1s1mB1 GLN 254 HA -0.02 0.14 0.73 -0.75 4.36 4.46 1s1mB1 GLN 254 HB2 -0.03 0.05 0.19 -0.04 2.15 2.32 1s1mB1 GLN 254 HB3 -0.03 -0.04 0.20 -0.04 2.02 2.10 1s1mB1 GLN 254 HG2 -0.02 -0.02 0.05 -0.04 2.40 2.36 1s1mB1 GLN 254 HG3 -0.02 0.11 0.03 -0.04 2.39 2.47 1s1mB1 GLN 254 HE21 -0.03 0.92 0.27 -0.04 6.97 8.09 1s1mB1 GLN 254 HE22 -0.03 0.10 -0.02 -0.04 7.69 7.69 1s1mB1 GLY 255 H -0.01 0.53 -0.21 -0.55 8.43 8.20 1s1mB1 GLY 255 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 1s1mB1 GLY 255 HA3 0.01 0.14 0.50 -0.51 4.01 4.15 1s1mB1 LEU 256 H -0.01 0.36 -0.18 -0.55 8.37 7.99 1s1mB1 LEU 256 HA 0.01 0.08 0.28 -0.75 4.35 3.97 1s1mB1 LEU 256 HB2 -0.03 0.06 0.01 -0.04 1.64 1.64 1s1mB1 LEU 256 HB3 -0.02 -0.06 -0.07 -0.04 1.64 1.45 1s1mB1 LEU 256 HG -0.02 0.01 -0.27 -0.04 1.64 1.32 1s1mB1 LEU 256 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 1s1mB1 LEU 256 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 1s1mB1 ASP 257 H 0.00 0.10 -0.26 -0.55 8.40 7.70 1s1mB1 ASP 257 HA -0.00 0.11 0.34 -0.75 4.63 4.32 1s1mB1 ASP 257 HB2 0.01 0.11 -0.12 -0.04 2.71 2.66 1s1mB1 ASP 257 HB3 0.00 0.00 -0.04 -0.04 2.70 2.62 1s1mB1 ASP 258 H 0.02 0.09 -0.25 -0.55 8.40 7.71 1s1mB1 ASP 258 HA 0.00 0.08 0.41 -0.75 4.63 4.37 1s1mB1 ASP 258 HB2 0.03 0.11 0.19 -0.04 2.71 3.00 1s1mB1 ASP 258 HB3 0.03 0.01 -0.03 -0.04 2.70 2.67 1s1mB1 TYR 259 H 0.12 0.69 -0.05 -0.55 8.29 8.50 1s1mB1 TYR 259 HA -0.05 -0.01 0.38 -0.75 4.56 4.12 1s1mB1 TYR 259 HB2 -0.05 0.03 0.05 -0.04 3.06 3.06 1s1mB1 TYR 259 HB3 -0.07 0.10 0.11 -0.04 2.98 3.07 1s1mB1 TYR 259 HD2 -0.07 0.00 -0.07 -0.04 7.15 6.98 1s1mB1 TYR 259 HE2 -0.04 -0.01 -0.03 -0.04 6.85 6.73 1s1mB1 ILE 260 H 0.02 0.52 -0.26 -0.55 8.25 7.98 1s1mB1 ILE 260 HA -0.44 -0.01 0.28 -0.75 4.18 3.25 1s1mB1 ILE 260 HB -0.07 0.06 0.10 -0.04 1.89 1.95 1s1mB1 ILE 260 HG12 -0.19 -0.03 -0.09 -0.04 1.49 1.14 1s1mB1 ILE 260 HG13 0.01 -0.03 -0.03 -0.04 1.21 1.12 1s1mB1 ILE 260 HG23 -0.23 -0.00 -0.25 -0.04 0.93 0.40 1s1mB1 ILE 260 HD13 -0.02 -0.03 -0.18 -0.04 0.88 0.61 1s1mB1 CYS 261 H -0.07 0.57 -0.10 -0.55 8.50 8.35 1s1mB1 CYS 261 HA 0.03 0.05 0.45 -0.75 4.58 4.36 1s1mB1 CYS 261 HB2 -0.01 -0.03 0.12 -0.04 2.97 3.00 1s1mB1 CYS 261 HB3 0.01 0.24 0.05 -0.04 2.97 3.22 1s1mB1 LYS 262 H -0.11 0.59 -0.09 -0.55 8.42 8.26 1s1mB1 LYS 262 HA -0.05 0.01 0.48 -0.75 4.32 4.02 1s1mB1 LYS 262 HB2 -0.06 -0.07 0.11 -0.04 1.87 1.82 1s1mB1 LYS 262 HB3 -0.16 0.21 0.26 -0.04 1.79 2.06 1s1mB1 LYS 262 HG2 -0.16 0.04 -0.11 -0.04 1.46 1.18 1s1mB1 LYS 262 HG3 -0.07 -0.03 -0.03 -0.04 1.46 1.29 1s1mB1 LYS 262 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 1s1mB1 LYS 262 HD3 -0.06 -0.03 0.00 -0.04 1.68 1.55 1s1mB1 LYS 262 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1s1mB1 LYS 262 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.93 1s1mB1 ARG 263 H -0.36 0.56 0.06 -0.55 8.46 8.16 1s1mB1 ARG 263 HA -0.18 -0.04 0.29 -0.75 4.34 3.64 1s1mB1 ARG 263 HB2 -0.54 -0.10 0.10 -0.04 1.90 1.32 1s1mB1 ARG 263 HB3 -0.62 0.03 0.08 -0.04 1.80 1.25 1s1mB1 ARG 263 HG2 -0.29 -0.09 -0.06 -0.04 1.67 1.18 1s1mB1 ARG 263 HG3 -0.10 0.13 -0.44 -0.04 1.67 1.21 1s1mB1 ARG 263 HD2 -0.04 0.02 0.12 -0.04 3.22 3.28 1s1mB1 ARG 263 HD3 -0.14 -0.14 0.08 -0.04 3.22 2.97 1s1mB1 PHE 264 H -0.14 0.32 -0.50 -0.55 8.34 7.48 1s1mB1 PHE 264 HA -0.01 0.29 0.64 -0.75 4.62 4.78 1s1mB1 PHE 264 HB2 -0.03 0.01 0.07 -0.04 3.15 3.16 1s1mB1 PHE 264 HB3 0.01 -0.03 0.07 -0.04 3.06 3.07 1s1mB1 PHE 264 HD2 -0.04 0.11 -0.25 -0.04 7.28 7.06 1s1mB1 PHE 264 HE2 -0.06 -0.08 -0.41 -0.04 7.38 6.80 1s1mB1 PHE 264 HZ -0.09 0.07 -0.33 -0.04 7.32 6.93 1s1mB1 SER 265 H 0.04 0.67 -0.41 -0.55 8.46 8.21 1s1mB1 SER 265 HA 0.03 -0.07 0.38 -0.75 4.49 4.07 1s1mB1 SER 265 HB2 0.07 0.04 0.26 -0.04 3.95 4.28 1s1mB1 SER 265 HB3 0.03 -0.17 0.16 -0.04 3.93 3.91 1s1mB1 LEU 266 H 0.06 1.05 0.04 -0.55 8.37 8.97 1s1mB1 LEU 266 HA 0.04 0.13 0.80 -0.75 4.35 4.57 1s1mB1 LEU 266 HB2 0.07 -0.13 0.11 -0.04 1.64 1.65 1s1mB1 LEU 266 HB3 0.05 -0.02 -0.12 -0.04 1.64 1.51 1s1mB1 LEU 266 HG 0.18 0.09 -0.32 -0.04 1.64 1.55 1s1mB1 LEU 266 HD13 0.16 -0.03 -0.12 -0.04 0.93 0.90 1s1mB1 LEU 266 HD23 0.03 0.03 -0.08 -0.04 0.89 0.82 1s1mB1 ASN 267 H 0.02 0.21 0.12 -0.55 8.53 8.33 1s1mB1 ASN 267 HA 0.01 0.07 0.67 -0.75 4.76 4.76 1s1mB1 ASN 267 HB2 0.01 0.02 0.05 -0.04 2.88 2.91 1s1mB1 ASN 267 HB3 0.01 -0.00 0.15 -0.04 2.79 2.91 1s1mB1 ASN 267 HD21 0.01 -0.05 -0.05 -0.04 7.03 6.90 1s1mB1 ASN 267 HD22 0.01 0.00 -0.01 -0.04 7.74 7.69 1s1mB1 CYS 268 H 0.01 0.20 0.13 -0.55 8.50 8.29 1s1mB1 CYS 268 HA 0.01 0.05 0.38 -0.75 4.58 4.27 1s1mB1 CYS 268 HB2 0.02 0.18 0.12 -0.04 2.97 3.25 1s1mB1 CYS 268 HB3 0.02 0.17 -0.21 -0.04 2.97 2.90 1s1mB1 PRO 269 HA 0.01 -0.07 0.38 -0.51 4.44 4.25 1s1mB1 PRO 269 HB2 0.02 0.14 -0.09 -0.04 2.28 2.30 1s1mB1 PRO 269 HB3 0.01 -0.05 0.10 -0.04 2.02 2.03 1s1mB1 PRO 269 HG2 0.02 0.10 -0.04 -0.04 2.03 2.06 1s1mB1 PRO 269 HG3 0.01 -0.02 0.06 -0.04 2.03 2.03 1s1mB1 PRO 269 HD2 0.02 0.37 0.18 -0.04 3.68 4.20 1s1mB1 PRO 269 HD3 0.01 0.11 0.21 -0.04 3.65 3.94 1s1mB1 GLU 270 H 0.01 0.02 0.16 -0.55 8.60 8.25 1s1mB1 GLU 270 HA 0.02 0.02 0.44 -0.75 4.29 4.02 1s1mB1 GLU 270 HB2 0.01 -0.01 0.14 -0.04 2.09 2.20 1s1mB1 GLU 270 HB3 0.02 -0.03 0.10 -0.04 1.99 2.03 1s1mB1 GLU 270 HG2 0.02 0.17 -0.20 -0.04 2.34 2.30 1s1mB1 GLU 270 HG3 0.02 -0.05 0.05 -0.04 2.34 2.32 1s1mB1 ALA 271 H 0.03 0.02 0.11 -0.55 8.40 8.01 1s1mB1 ALA 271 HA 0.05 0.32 0.25 -0.75 4.34 4.20 1s1mB1 ALA 271 HB3 0.05 -0.02 -0.00 -0.04 1.41 1.40 1s1mB1 ASN 272 H 0.06 0.49 0.25 -0.55 8.53 8.78 1s1mB1 ASN 272 HA 0.05 0.10 0.87 -0.75 4.76 5.02 1s1mB1 ASN 272 HB2 0.03 0.14 0.11 -0.04 2.88 3.12 1s1mB1 ASN 272 HB3 0.03 0.06 0.30 -0.04 2.79 3.14 1s1mB1 ASN 272 HD21 0.00 -0.02 0.03 -0.04 7.03 7.00 1s1mB1 ASN 272 HD22 0.01 0.08 0.06 -0.04 7.74 7.85 1s1mB1 LEU 273 H 0.08 0.26 0.02 -0.55 8.37 8.19 1s1mB1 LEU 273 HA 0.25 0.24 0.81 -0.75 4.35 4.90 1s1mB1 LEU 273 HB2 0.14 0.04 0.08 -0.04 1.64 1.86 1s1mB1 LEU 273 HB3 0.29 -0.07 0.16 -0.04 1.64 1.97 1s1mB1 LEU 273 HG 0.10 0.09 -0.19 -0.04 1.64 1.61 1s1mB1 LEU 273 HD13 0.06 -0.00 -0.20 -0.04 0.93 0.74 1s1mB1 LEU 273 HD23 0.21 0.03 -0.22 -0.04 0.89 0.88 1s1mB1 SER 274 H 0.05 0.24 -0.56 -0.55 8.46 7.64 1s1mB1 SER 274 HA 0.02 0.05 0.31 -0.75 4.49 4.12 1s1mB1 SER 274 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 1s1mB1 SER 274 HB3 -0.03 0.07 -0.11 -0.04 3.93 3.81 1s1mB1 GLU 275 H -0.10 0.20 -0.15 -0.55 8.60 8.00 1s1mB1 GLU 275 HA -0.19 0.13 0.52 -0.75 4.29 3.99 1s1mB1 GLU 275 HB2 -0.73 0.02 -0.00 -0.04 2.09 1.34 1s1mB1 GLU 275 HB3 -0.46 0.06 0.06 -0.04 1.99 1.60 1s1mB1 GLU 275 HG2 -0.15 -0.03 0.01 -0.04 2.34 2.12 1s1mB1 GLU 275 HG3 -0.17 0.03 0.06 -0.04 2.34 2.22 1s1mB1 TRP 276 H -0.04 0.13 -0.25 -0.55 7.97 7.26 1s1mB1 TRP 276 HA -0.02 0.06 0.53 -0.75 4.62 4.44 1s1mB1 TRP 276 HB2 0.05 0.03 0.15 -0.04 3.23 3.43 1s1mB1 TRP 276 HB3 0.09 0.15 0.12 -0.04 3.23 3.56 1s1mB1 TRP 276 HD1 0.05 -0.03 0.03 -0.04 7.22 7.23 1s1mB1 TRP 276 HE1 0.08 0.11 0.00 -0.04 10.20 10.34 1s1mB1 TRP 276 HE3 -0.01 -0.05 0.08 -0.04 7.59 7.56 1s1mB1 TRP 276 HZ2 0.06 0.29 0.10 -0.04 7.44 7.84 1s1mB1 TRP 276 HZ3 -0.37 -0.07 0.02 -0.04 7.13 6.67 1s1mB1 TRP 276 HH2 -0.53 0.34 0.21 -0.04 7.19 7.17 1s1mB1 GLU 277 H 0.16 0.58 -0.01 -0.55 8.60 8.78 1s1mB1 GLU 277 HA 0.16 0.01 0.30 -0.75 4.29 4.01 1s1mB1 GLU 277 HB2 0.05 0.04 -0.03 -0.04 2.09 2.10 1s1mB1 GLU 277 HB3 0.09 -0.03 0.05 -0.04 1.99 2.06 1s1mB1 GLU 277 HG2 0.09 0.24 0.11 -0.04 2.34 2.75 1s1mB1 GLU 277 HG3 0.03 0.00 0.00 -0.04 2.34 2.34 1s1mB1 GLN 278 H 0.01 0.51 -0.33 -0.55 8.47 8.12 1s1mB1 GLN 278 HA 0.07 0.00 0.35 -0.75 4.36 4.03 1s1mB1 GLN 278 HB2 -0.04 0.06 0.15 -0.04 2.15 2.27 1s1mB1 GLN 278 HB3 -0.08 0.11 0.16 -0.04 2.02 2.17 1s1mB1 GLN 278 HG2 -0.04 0.00 -0.00 -0.04 2.40 2.32 1s1mB1 GLN 278 HG3 0.01 0.02 -0.14 -0.04 2.39 2.24 1s1mB1 GLN 278 HE21 0.14 0.00 -0.01 -0.04 6.97 7.06 1s1mB1 GLN 278 HE22 0.13 0.04 -0.02 -0.04 7.69 7.80 1s1mB1 VAL 279 H -0.05 0.54 -0.09 -0.55 8.24 8.08 1s1mB1 VAL 279 HA -0.07 0.07 0.38 -0.75 4.13 3.75 1s1mB1 VAL 279 HB -0.01 0.07 0.17 -0.04 2.12 2.32 1s1mB1 VAL 279 HG13 -0.49 -0.03 -0.18 -0.04 0.97 0.23 1s1mB1 VAL 279 HG23 -0.37 0.05 -0.05 -0.04 0.95 0.54 1s1mB1 ILE 280 H 0.16 0.60 -0.21 -0.55 8.25 8.25 1s1mB1 ILE 280 HA 0.21 -0.07 0.36 -0.75 4.18 3.93 1s1mB1 ILE 280 HB 0.18 0.16 0.13 -0.04 1.89 2.32 1s1mB1 ILE 280 HG12 0.27 -0.21 -0.19 -0.04 1.49 1.32 1s1mB1 ILE 280 HG13 0.29 0.29 0.01 -0.04 1.21 1.75 1s1mB1 ILE 280 HG23 0.13 -0.03 -0.13 -0.04 0.93 0.86 1s1mB1 ILE 280 HD13 0.18 -0.01 -0.22 -0.04 0.88 0.80 1s1mB1 PHE 281 H 0.24 0.71 -0.07 -0.55 8.34 8.67 1s1mB1 PHE 281 HA 0.03 -0.04 0.32 -0.75 4.62 4.18 1s1mB1 PHE 281 HB2 0.02 -0.05 0.08 -0.04 3.15 3.16 1s1mB1 PHE 281 HB3 0.01 0.17 0.17 -0.04 3.06 3.37 1s1mB1 PHE 281 HD2 0.01 -0.01 -0.07 -0.04 7.28 7.17 1s1mB1 PHE 281 HE2 0.00 -0.02 -0.05 -0.04 7.38 7.28 1s1mB1 PHE 281 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.23 1s1mB1 GLU 282 H 0.13 0.69 -0.05 -0.55 8.60 8.83 1s1mB1 GLU 282 HA -0.19 0.05 0.43 -0.75 4.29 3.83 1s1mB1 GLU 282 HB2 0.00 0.03 0.17 -0.04 2.09 2.26 1s1mB1 GLU 282 HB3 -0.02 0.06 0.06 -0.04 1.99 2.04 1s1mB1 GLU 282 HG2 0.07 -0.03 0.03 -0.04 2.34 2.37 1s1mB1 GLU 282 HG3 0.15 0.12 0.08 -0.04 2.34 2.65 1s1mB1 GLU 283 H 0.02 0.55 -0.16 -0.55 8.60 8.46 1s1mB1 GLU 283 HA 0.01 -0.01 0.27 -0.75 4.29 3.81 1s1mB1 GLU 283 HB2 0.14 -0.01 0.12 -0.04 2.09 2.29 1s1mB1 GLU 283 HB3 0.11 0.11 0.16 -0.04 1.99 2.32 1s1mB1 GLU 283 HG2 0.06 0.03 -0.17 -0.04 2.34 2.22 1s1mB1 GLU 283 HG3 0.10 -0.04 0.03 -0.04 2.34 2.39 1s1mB1 ALA 284 H -0.06 0.54 -0.26 -0.55 8.40 8.08 1s1mB1 ALA 284 HA -0.03 -0.03 0.54 -0.75 4.34 4.07 1s1mB1 ALA 284 HB3 -0.03 -0.04 0.07 -0.04 1.41 1.37 1s1mB1 ASN 285 H -0.24 0.49 -0.52 -0.55 8.53 7.71 1s1mB1 ASN 285 HA -0.14 0.17 1.06 -0.75 4.76 5.10 1s1mB1 ASN 285 HB2 -0.69 0.06 0.15 -0.04 2.88 2.37 1s1mB1 ASN 285 HB3 -0.27 -0.07 0.14 -0.04 2.79 2.55 1s1mB1 ASN 285 HD21 -0.24 -0.15 -0.11 -0.04 7.03 6.49 1s1mB1 ASN 285 HD22 -0.89 0.61 0.01 -0.04 7.74 7.42 1s1mB1 PRO 286 HA -0.06 0.01 0.36 -0.51 4.44 4.24 1s1mB1 PRO 286 HB2 -0.03 0.06 -0.14 -0.04 2.28 2.13 1s1mB1 PRO 286 HB3 -0.03 -0.06 -0.19 -0.04 2.02 1.69 1s1mB1 PRO 286 HG2 -0.03 -0.03 -0.07 -0.04 2.03 1.85 1s1mB1 PRO 286 HG3 -0.03 -0.02 -0.03 -0.04 2.03 1.91 1s1mB1 PRO 286 HD2 -0.06 0.11 -0.02 -0.04 3.68 3.66 1s1mB1 PRO 286 HD3 -0.07 0.26 -0.46 -0.04 3.65 3.34 1s1mB1 VAL 287 H -0.04 0.99 0.50 -0.55 8.24 9.14 1s1mB1 VAL 287 HA -0.03 0.13 0.91 -0.75 4.13 4.38 1s1mB1 VAL 287 HB -0.02 0.09 0.24 -0.04 2.12 2.39 1s1mB1 VAL 287 HG13 -0.02 -0.04 -0.11 -0.04 0.97 0.77 1s1mB1 VAL 287 HG23 -0.02 -0.00 0.01 -0.04 0.95 0.89 1s1mB1 SER 288 H -0.03 0.36 0.39 -0.55 8.46 8.63 1s1mB1 SER 288 HA -0.02 0.20 0.87 -0.75 4.49 4.79 1s1mB1 SER 288 HB2 -0.02 -0.02 0.05 -0.04 3.95 3.92 1s1mB1 SER 288 HB3 -0.02 0.04 0.12 -0.04 3.93 4.03 1s1mB1 GLU 289 H -0.02 0.27 0.19 -0.55 8.60 8.50 1s1mB1 GLU 289 HA -0.02 0.19 1.03 -0.75 4.29 4.74 1s1mB1 GLU 289 HB2 -0.01 0.03 -0.11 -0.04 2.09 1.95 1s1mB1 GLU 289 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.96 1s1mB1 GLU 289 HG2 -0.01 -0.06 -0.37 -0.04 2.34 1.86 1s1mB1 GLU 289 HG3 -0.01 0.18 -0.01 -0.04 2.34 2.45 1s1mB1 VAL 290 H -0.03 0.56 0.28 -0.55 8.24 8.51 1s1mB1 VAL 290 HA -0.02 0.27 1.05 -0.75 4.13 4.68 1s1mB1 VAL 290 HB -0.08 -0.04 -0.06 -0.04 2.12 1.90 1s1mB1 VAL 290 HG13 -0.05 0.01 -0.39 -0.04 0.97 0.51 1s1mB1 VAL 290 HG23 -0.08 -0.02 -0.23 -0.04 0.95 0.58 1s1mB1 THR 291 H -0.03 0.22 0.18 -0.55 8.28 8.10 1s1mB1 THR 291 HA -0.02 0.26 1.22 -0.75 4.39 5.09 1s1mB1 THR 291 HB 0.00 0.03 0.24 -0.04 4.32 4.55 1s1mB1 THR 291 HG23 0.00 -0.00 -0.17 -0.04 1.22 1.01 1s1mB1 ILE 292 H -0.03 0.76 0.29 -0.55 8.25 8.72 1s1mB1 ILE 292 HA -0.06 0.21 1.10 -0.75 4.18 4.67 1s1mB1 ILE 292 HB -0.00 -0.07 -0.09 -0.04 1.89 1.69 1s1mB1 ILE 292 HG12 -0.26 0.07 -0.24 -0.04 1.49 1.02 1s1mB1 ILE 292 HG13 -0.13 -0.09 -0.45 -0.04 1.21 0.50 1s1mB1 ILE 292 HG23 0.11 -0.01 -0.37 -0.04 0.93 0.62 1s1mB1 ILE 292 HD13 -0.22 0.00 -0.23 -0.04 0.88 0.39 1s1mB1 GLY 293 H -0.01 0.78 0.35 -0.55 8.43 9.01 1s1mB1 GLY 293 HA2 0.00 0.25 0.92 -0.51 4.01 4.68 1s1mB1 GLY 293 HA3 0.02 0.08 0.39 -0.51 4.01 3.98 1s1mB1 MET 294 H -0.02 0.68 0.25 -0.55 8.47 8.83 1s1mB1 MET 294 HA -0.09 0.24 0.92 -0.75 4.52 4.84 1s1mB1 MET 294 HB2 -0.05 0.01 -0.08 -0.04 2.15 1.99 1s1mB1 MET 294 HB3 -0.08 -0.10 0.10 -0.04 2.03 1.90 1s1mB1 MET 294 HG2 -0.28 0.02 -0.10 -0.04 2.63 2.23 1s1mB1 MET 294 HG3 -0.15 0.01 -0.08 -0.04 2.56 2.31 1s1mB1 MET 294 HE3 -0.03 -0.00 -0.16 -0.04 2.10 1.86 1s1mB1 VAL 295 H -0.09 0.84 0.30 -0.55 8.24 8.73 1s1mB1 VAL 295 HA -0.03 0.41 1.02 -0.75 4.13 4.77 1s1mB1 VAL 295 HB -0.01 0.02 0.10 -0.04 2.12 2.19 1s1mB1 VAL 295 HG13 0.00 -0.04 -0.31 -0.04 0.97 0.58 1s1mB1 VAL 295 HG23 0.03 0.02 -0.27 -0.04 0.95 0.69 1s1mB1 GLY 296 H -0.04 0.73 0.37 -0.55 8.43 8.94 1s1mB1 GLY 296 HA2 -0.06 0.19 0.76 -0.51 4.01 4.39 1s1mB1 GLY 296 HA3 -0.05 0.02 0.25 -0.51 4.01 3.72 1s1mB1 LYS 297 H -0.12 0.25 0.13 -0.55 8.42 8.12 1s1mB1 LYS 297 HA -0.06 0.16 0.94 -0.75 4.32 4.60 1s1mB1 LYS 297 HB2 -0.14 0.03 0.19 -0.04 1.87 1.91 1s1mB1 LYS 297 HB3 -0.16 -0.08 0.03 -0.04 1.79 1.55 1s1mB1 LYS 297 HG2 -0.82 0.06 0.02 -0.04 1.46 0.68 1s1mB1 LYS 297 HG3 -0.65 0.07 -0.07 -0.04 1.46 0.78 1s1mB1 LYS 297 HD2 -0.17 -0.13 -0.05 -0.04 1.69 1.30 1s1mB1 LYS 297 HD3 -0.30 0.05 -0.06 -0.04 1.68 1.33 1s1mB1 LYS 297 HE2 -0.06 0.21 0.09 -0.04 2.99 3.19 1s1mB1 LYS 297 HE3 -0.07 -0.05 0.10 -0.04 2.99 2.92 1s1mB1 TYR 298 H 0.20 0.14 -0.16 -0.55 8.29 7.93 1s1mB1 TYR 298 HA 0.05 0.28 1.11 -0.75 4.56 5.25 1s1mB1 TYR 298 HB2 -0.28 0.07 0.15 -0.04 3.06 2.96 1s1mB1 TYR 298 HB3 -0.08 -0.02 0.08 -0.04 2.98 2.91 1s1mB1 TYR 298 HD2 -0.05 0.06 0.01 -0.04 7.15 7.14 1s1mB1 TYR 298 HE2 0.08 0.07 0.10 -0.04 6.85 7.06 1s1mB1 ILE 299 H 0.13 0.21 -0.26 -0.55 8.25 7.78 1s1mB1 ILE 299 HA 0.22 0.33 0.91 -0.75 4.18 4.89 1s1mB1 ILE 299 HB 0.09 0.04 -0.14 -0.04 1.89 1.84 1s1mB1 ILE 299 HG12 0.17 0.07 -0.27 -0.04 1.49 1.42 1s1mB1 ILE 299 HG13 0.24 -0.32 -0.68 -0.04 1.21 0.40 1s1mB1 ILE 299 HG23 0.10 0.03 -0.05 -0.04 0.93 0.97 1s1mB1 ILE 299 HD13 0.04 -0.01 -0.39 -0.04 0.88 0.48 1s1mB1 GLU 300 H 0.10 0.03 -0.18 -0.55 8.60 8.00 1s1mB1 GLU 300 HA 0.05 0.13 0.35 -0.75 4.29 4.06 1s1mB1 GLU 300 HB2 0.05 0.04 0.08 -0.04 2.09 2.22 1s1mB1 GLU 300 HB3 0.07 -0.09 0.05 -0.04 1.99 1.98 1s1mB1 GLU 300 HG2 0.03 -0.03 -0.23 -0.04 2.34 2.06 1s1mB1 GLU 300 HG3 0.03 0.06 0.02 -0.04 2.34 2.42 1s1mB1 LEU 301 H 0.05 0.07 -0.53 -0.55 8.37 7.42 1s1mB1 LEU 301 HA 0.02 0.31 0.96 -0.75 4.35 4.89 1s1mB1 LEU 301 HB2 -0.00 -0.06 -0.03 -0.04 1.64 1.50 1s1mB1 LEU 301 HB3 -0.05 0.01 0.03 -0.04 1.64 1.58 1s1mB1 LEU 301 HG -0.05 -0.10 -0.19 -0.04 1.64 1.25 1s1mB1 LEU 301 HD13 0.00 0.02 -0.02 -0.04 0.93 0.89 1s1mB1 LEU 301 HD23 -0.02 0.07 -0.09 -0.04 0.89 0.81 1s1mB1 PRO 302 HA 0.15 0.11 0.35 -0.51 4.44 4.54 1s1mB1 PRO 302 HB2 0.06 0.01 -0.07 -0.04 2.28 2.25 1s1mB1 PRO 302 HB3 0.08 0.10 0.07 -0.04 2.02 2.23 1s1mB1 PRO 302 HG2 0.04 0.02 0.05 -0.04 2.03 2.09 1s1mB1 PRO 302 HG3 0.04 0.14 0.06 -0.04 2.03 2.24 1s1mB1 PRO 302 HD2 0.03 0.01 0.19 -0.04 3.68 3.86 1s1mB1 PRO 302 HD3 0.04 0.47 0.00 -0.04 3.65 4.12 1s1mB1 ASP 303 H 0.01 0.20 -0.34 -0.55 8.40 7.72 1s1mB1 ASP 303 HA 0.02 0.07 0.35 -0.75 4.63 4.32 1s1mB1 ASP 303 HB2 -0.02 0.05 -0.01 -0.04 2.71 2.69 1s1mB1 ASP 303 HB3 -0.04 -0.00 0.10 -0.04 2.70 2.72 1s1mB1 ALA 304 H -0.10 0.81 -0.69 -0.55 8.40 7.88 1s1mB1 ALA 304 HA -0.22 -0.03 0.37 -0.75 4.34 3.71 1s1mB1 ALA 304 HB3 -0.46 0.01 0.00 -0.04 1.41 0.92 1s1mB1 TYR 305 H 0.02 0.73 -0.22 -0.55 8.29 8.27 1s1mB1 TYR 305 HA 0.07 0.13 0.80 -0.75 4.56 4.80 1s1mB1 TYR 305 HB2 0.04 0.17 0.07 -0.04 3.06 3.31 1s1mB1 TYR 305 HB3 0.04 -0.12 0.16 -0.04 2.98 3.02 1s1mB1 TYR 305 HD2 0.08 0.01 -0.01 -0.04 7.15 7.19 1s1mB1 TYR 305 HE2 0.15 0.02 -0.17 -0.04 6.85 6.81 1s1mB1 LYS 306 H 0.06 0.29 -0.27 -0.55 8.42 7.94 1s1mB1 LYS 306 HA 0.07 0.09 0.30 -0.75 4.32 4.03 1s1mB1 LYS 306 HB2 0.02 0.07 0.15 -0.04 1.87 2.07 1s1mB1 LYS 306 HB3 0.02 -0.05 0.07 -0.04 1.79 1.80 1s1mB1 LYS 306 HG2 -0.05 0.02 -0.16 -0.04 1.46 1.23 1s1mB1 LYS 306 HG3 0.07 0.01 -0.15 -0.04 1.46 1.35 1s1mB1 LYS 306 HD2 0.05 -0.01 0.01 -0.04 1.69 1.69 1s1mB1 LYS 306 HD3 0.18 -0.01 -0.07 -0.04 1.68 1.74 1s1mB1 LYS 306 HE2 0.16 0.04 -0.07 -0.04 2.99 3.08 1s1mB1 LYS 306 HE3 0.08 -0.01 -0.05 -0.04 2.99 2.97 1s1mB1 SER 307 H 0.16 0.10 -0.22 -0.55 8.46 7.95 1s1mB1 SER 307 HA 0.09 0.15 0.35 -0.75 4.49 4.33 1s1mB1 SER 307 HB2 0.38 -0.06 -0.05 -0.04 3.95 4.19 1s1mB1 SER 307 HB3 0.18 0.02 -0.24 -0.04 3.93 3.85 1s1mB1 VAL 308 H 0.08 0.17 -0.31 -0.55 8.24 7.63 1s1mB1 VAL 308 HA -0.11 0.03 0.38 -0.75 4.13 3.68 1s1mB1 VAL 308 HB 0.05 0.12 0.09 -0.04 2.12 2.34 1s1mB1 VAL 308 HG13 0.03 0.01 -0.17 -0.04 0.97 0.79 1s1mB1 VAL 308 HG23 0.07 -0.03 0.00 -0.04 0.95 0.96 1s1mB1 ILE 309 H 0.03 0.51 -0.06 -0.55 8.25 8.19 1s1mB1 ILE 309 HA -0.03 0.04 0.41 -0.75 4.18 3.85 1s1mB1 ILE 309 HB 0.04 0.12 0.07 -0.04 1.89 2.08 1s1mB1 ILE 309 HG12 0.03 0.03 -0.02 -0.04 1.49 1.49 1s1mB1 ILE 309 HG13 0.02 -0.08 -0.04 -0.04 1.21 1.08 1s1mB1 ILE 309 HG23 0.01 0.01 -0.15 -0.04 0.93 0.76 1s1mB1 ILE 309 HD13 0.13 0.02 -0.08 -0.04 0.88 0.90 1s1mB1 GLU 310 H -0.07 0.38 -0.34 -0.55 8.60 8.03 1s1mB1 GLU 310 HA -0.13 0.06 0.45 -0.75 4.29 3.92 1s1mB1 GLU 310 HB2 -0.06 0.09 0.06 -0.04 2.09 2.14 1s1mB1 GLU 310 HB3 -0.06 0.02 -0.09 -0.04 1.99 1.82 1s1mB1 GLU 310 HG2 0.06 0.13 -0.03 -0.04 2.34 2.46 1s1mB1 GLU 310 HG3 0.15 -0.02 -0.09 -0.04 2.34 2.33 1s1mB1 ALA 311 H -0.37 0.32 -0.34 -0.55 8.40 7.46 1s1mB1 ALA 311 HA -0.70 0.03 0.33 -0.75 4.34 3.24 1s1mB1 ALA 311 HB3 -1.24 0.03 0.09 -0.04 1.41 0.24 1s1mB1 LEU 312 H -0.26 0.75 -0.07 -0.55 8.37 8.25 1s1mB1 LEU 312 HA 0.11 0.01 0.37 -0.75 4.35 4.08 1s1mB1 LEU 312 HB2 -0.03 0.07 0.08 -0.04 1.64 1.73 1s1mB1 LEU 312 HB3 0.04 0.01 -0.11 -0.04 1.64 1.54 1s1mB1 LEU 312 HG 0.11 0.06 -0.07 -0.04 1.64 1.70 1s1mB1 LEU 312 HD13 0.06 -0.02 -0.18 -0.04 0.93 0.75 1s1mB1 LEU 312 HD23 0.37 -0.00 -0.14 -0.04 0.89 1.08 1s1mB1 LYS 313 H -0.14 0.43 -0.36 -0.55 8.42 7.80 1s1mB1 LYS 313 HA 0.01 0.02 0.31 -0.75 4.32 3.90 1s1mB1 LYS 313 HB2 -0.05 0.14 0.15 -0.04 1.87 2.06 1s1mB1 LYS 313 HB3 0.12 -0.02 0.01 -0.04 1.79 1.85 1s1mB1 LYS 313 HG2 0.02 0.01 0.05 -0.04 1.46 1.50 1s1mB1 LYS 313 HG3 -0.02 0.19 0.09 -0.04 1.46 1.68 1s1mB1 LYS 313 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1s1mB1 LYS 313 HD3 0.01 -0.07 -0.05 -0.04 1.68 1.53 1s1mB1 LYS 313 HE2 0.20 0.07 -0.00 -0.04 2.99 3.21 1s1mB1 LYS 313 HE3 0.13 0.03 0.00 -0.04 2.99 3.11 1s1mB1 HIS 314 H -0.32 0.49 -0.24 -0.55 8.41 7.79 1s1mB1 HIS 314 HA -0.02 0.05 0.44 -0.75 4.63 4.35 1s1mB1 HIS 314 HB2 -0.05 -0.05 0.01 -0.04 3.26 3.13 1s1mB1 HIS 314 HB3 -0.04 0.06 0.03 -0.04 3.20 3.20 1s1mB1 HIS 314 HD2 0.07 -0.06 -0.12 -0.04 6.97 6.82 1s1mB1 HIS 314 HE1 0.02 0.12 -0.47 -0.04 7.75 7.37 1s1mB1 GLY 315 H 0.04 0.66 -0.14 -0.55 8.43 8.45 1s1mB1 GLY 315 HA2 0.09 -0.09 0.21 -0.51 4.01 3.72 1s1mB1 GLY 315 HA3 0.11 0.06 0.08 -0.51 4.01 3.75 1s1mB1 GLY 316 H 0.03 0.44 -0.41 -0.55 8.43 7.94 1s1mB1 GLY 316 HA2 -0.01 -0.06 0.29 -0.51 4.01 3.71 1s1mB1 GLY 316 HA3 0.01 0.10 0.32 -0.51 4.01 3.93 1s1mB1 LEU 317 H 0.05 0.44 -0.12 -0.55 8.37 8.19 1s1mB1 LEU 317 HA 0.01 0.03 0.36 -0.75 4.35 4.00 1s1mB1 LEU 317 HB2 0.01 0.12 0.23 -0.04 1.64 1.96 1s1mB1 LEU 317 HB3 -0.03 -0.03 0.00 -0.04 1.64 1.55 1s1mB1 LEU 317 HG 0.09 0.19 0.06 -0.04 1.64 1.94 1s1mB1 LEU 317 HD13 -0.08 -0.04 0.05 -0.04 0.93 0.82 1s1mB1 LEU 317 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 1s1mB1 LYS 318 H 0.02 0.53 -0.10 -0.55 8.42 8.31 1s1mB1 LYS 318 HA -0.01 0.05 0.38 -0.75 4.32 3.98 1s1mB1 LYS 318 HB2 0.01 0.03 0.04 -0.04 1.87 1.91 1s1mB1 LYS 318 HB3 -0.00 -0.03 0.10 -0.04 1.79 1.81 1s1mB1 LYS 318 HG2 0.01 0.06 -0.04 -0.04 1.46 1.45 1s1mB1 LYS 318 HG3 -0.00 -0.09 -0.08 -0.04 1.46 1.25 1s1mB1 LYS 318 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.60 1s1mB1 LYS 318 HD3 -0.04 0.00 -0.14 -0.04 1.68 1.46 1s1mB1 LYS 318 HE2 -0.07 -0.11 -0.49 -0.04 2.99 2.27 1s1mB1 LYS 318 HE3 -0.05 0.02 -0.26 -0.04 2.99 2.66 1s1mB1 ASN 319 H -0.01 0.29 -0.83 -0.55 8.53 7.44 1s1mB1 ASN 319 HA -0.02 0.17 0.91 -0.75 4.76 5.07 1s1mB1 ASN 319 HB2 -0.03 0.02 -0.08 -0.04 2.88 2.75 1s1mB1 ASN 319 HB3 -0.04 -0.06 0.02 -0.04 2.79 2.66 1s1mB1 ASN 319 HD21 -0.04 0.11 0.04 -0.04 7.03 7.10 1s1mB1 ASN 319 HD22 -0.02 0.44 -0.06 -0.04 7.74 8.06 1s1mB1 ARG 320 H -0.02 0.42 0.02 -0.55 8.46 8.33 1s1mB1 ARG 320 HA -0.04 0.13 0.36 -0.75 4.34 4.04 1s1mB1 ARG 320 HB2 -0.03 0.06 0.09 -0.04 1.90 1.97 1s1mB1 ARG 320 HB3 -0.04 0.00 0.30 -0.04 1.80 2.02 1s1mB1 ARG 320 HG2 -0.02 -0.05 -0.22 -0.04 1.67 1.35 1s1mB1 ARG 320 HG3 -0.02 -0.05 -0.04 -0.04 1.67 1.52 1s1mB1 ARG 320 HD2 -0.09 0.22 0.04 -0.04 3.22 3.35 1s1mB1 ARG 320 HD3 -0.04 0.12 0.09 -0.04 3.22 3.35 1s1mB1 VAL 321 H -0.02 0.53 -0.08 -0.55 8.24 8.12 1s1mB1 VAL 321 HA -0.03 0.24 0.96 -0.75 4.13 4.54 1s1mB1 VAL 321 HB -0.04 -0.06 -0.10 -0.04 2.12 1.88 1s1mB1 VAL 321 HG13 -0.05 -0.03 -0.46 -0.04 0.97 0.39 1s1mB1 VAL 321 HG23 -0.04 0.05 -0.24 -0.04 0.95 0.67 1s1mB1 SER 322 H -0.02 0.76 0.33 -0.55 8.46 8.98 1s1mB1 SER 322 HA -0.01 0.08 0.75 -0.75 4.49 4.56 1s1mB1 SER 322 HB2 -0.02 0.10 0.07 -0.04 3.95 4.05 1s1mB1 SER 322 HB3 -0.02 0.06 0.18 -0.04 3.93 4.11 1s1mB1 VAL 323 H -0.01 0.20 0.10 -0.55 8.24 7.98 1s1mB1 VAL 323 HA -0.03 0.11 0.74 -0.75 4.13 4.20 1s1mB1 VAL 323 HB -0.00 -0.05 -0.01 -0.04 2.12 2.01 1s1mB1 VAL 323 HG13 -0.02 -0.04 -0.42 -0.04 0.97 0.46 1s1mB1 VAL 323 HG23 -0.02 0.07 -0.18 -0.04 0.95 0.78 1s1mB1 ASN 324 H -0.02 0.84 0.32 -0.55 8.53 9.12 1s1mB1 ASN 324 HA -0.00 0.12 0.91 -0.75 4.76 5.03 1s1mB1 ASN 324 HB2 -0.01 -0.04 0.22 -0.04 2.88 3.01 1s1mB1 ASN 324 HB3 -0.00 -0.02 0.02 -0.04 2.79 2.75 1s1mB1 ASN 324 HD21 -0.00 0.01 -0.10 -0.04 7.03 6.89 1s1mB1 ASN 324 HD22 -0.00 -0.04 -0.05 -0.04 7.74 7.61 1s1mB1 ILE 325 H 0.00 0.20 0.10 -0.55 8.25 8.00 1s1mB1 ILE 325 HA 0.00 0.23 0.86 -0.75 4.18 4.52 1s1mB1 ILE 325 HB 0.01 -0.02 0.09 -0.04 1.89 1.93 1s1mB1 ILE 325 HG12 0.01 -0.01 -0.15 -0.04 1.49 1.31 1s1mB1 ILE 325 HG13 0.00 0.04 -0.23 -0.04 1.21 0.98 1s1mB1 ILE 325 HG23 0.00 -0.03 -0.23 -0.04 0.93 0.64 1s1mB1 ILE 325 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.81 1s1mB1 LYS 326 H 0.00 0.99 0.36 -0.55 8.42 9.22 1s1mB1 LYS 326 HA 0.01 0.11 0.92 -0.75 4.32 4.61 1s1mB1 LYS 326 HB2 0.01 0.03 -0.06 -0.04 1.87 1.81 1s1mB1 LYS 326 HB3 0.01 0.10 -0.01 -0.04 1.79 1.85 1s1mB1 LYS 326 HG2 0.01 -0.10 -0.16 -0.04 1.46 1.17 1s1mB1 LYS 326 HG3 0.01 0.01 -0.30 -0.04 1.46 1.14 1s1mB1 LYS 326 HD2 0.02 -0.03 -0.09 -0.04 1.69 1.54 1s1mB1 LYS 326 HD3 0.02 0.05 -0.13 -0.04 1.68 1.58 1s1mB1 LYS 326 HE2 0.03 -0.09 -0.15 -0.04 2.99 2.74 1s1mB1 LYS 326 HE3 0.02 -0.10 -0.10 -0.04 2.99 2.77 1s1mB1 LEU 327 H 0.02 0.19 0.08 -0.55 8.37 8.11 1s1mB1 LEU 327 HA -0.00 0.11 0.72 -0.75 4.35 4.43 1s1mB1 LEU 327 HB2 0.04 0.02 0.14 -0.04 1.64 1.80 1s1mB1 LEU 327 HB3 0.05 -0.06 -0.03 -0.04 1.64 1.56 1s1mB1 LEU 327 HG 0.04 0.07 -0.01 -0.04 1.64 1.70 1s1mB1 LEU 327 HD13 0.11 -0.01 -0.03 -0.04 0.93 0.96 1s1mB1 LEU 327 HD23 0.00 -0.04 -0.28 -0.04 0.89 0.53 1s1mB1 ILE 328 H -0.01 1.02 0.48 -0.55 8.25 9.19 1s1mB1 ILE 328 HA 0.01 0.11 0.86 -0.75 4.18 4.41 1s1mB1 ILE 328 HB 0.00 0.09 -0.12 -0.04 1.89 1.83 1s1mB1 ILE 328 HG12 0.01 -0.05 -0.18 -0.04 1.49 1.23 1s1mB1 ILE 328 HG13 0.01 0.07 -0.45 -0.04 1.21 0.80 1s1mB1 ILE 328 HG23 0.01 -0.06 -0.39 -0.04 0.93 0.45 1s1mB1 ILE 328 HD13 0.03 0.05 -0.20 -0.04 0.88 0.72 1s1mB1 ASP 329 H 0.01 0.19 0.09 -0.55 8.40 8.14 1s1mB1 ASP 329 HA 0.00 0.43 0.83 -0.75 4.63 5.14 1s1mB1 ASP 329 HB2 0.02 0.05 0.04 -0.04 2.71 2.78 1s1mB1 ASP 329 HB3 -0.00 -0.05 0.14 -0.04 2.70 2.75 1s1mB1 SER 330 H -0.03 0.50 0.05 -0.55 8.46 8.43 1s1mB1 SER 330 HA -0.02 0.11 0.02 -0.75 4.49 3.84 1s1mB1 SER 330 HB2 -0.07 0.35 -0.09 -0.04 3.95 4.10 1s1mB1 SER 330 HB3 -0.05 0.06 -0.20 -0.04 3.93 3.70 1s1mB1 GLN 331 H -0.04 -0.04 -0.49 -0.55 8.47 7.36 1s1mB1 GLN 331 HA -0.06 0.08 0.35 -0.75 4.36 3.98 1s1mB1 GLN 331 HB2 -0.02 -0.10 0.10 -0.04 2.15 2.08 1s1mB1 GLN 331 HB3 -0.03 0.12 -0.04 -0.04 2.02 2.03 1s1mB1 GLN 331 HG2 -0.06 -0.13 -0.01 -0.04 2.40 2.16 1s1mB1 GLN 331 HG3 -0.03 -0.03 0.01 -0.04 2.39 2.29 1s1mB1 GLN 331 HE21 -0.03 0.06 -0.04 -0.04 6.97 6.93 1s1mB1 GLN 331 HE22 -0.03 -0.08 -0.03 -0.04 7.69 7.51 1s1mB1 ASP 332 H -0.02 0.06 0.00 -0.55 8.40 7.89 1s1mB1 ASP 332 HA -0.02 0.02 0.26 -0.75 4.63 4.14 1s1mB1 ASP 332 HB2 -0.01 0.04 -0.02 -0.04 2.71 2.67 1s1mB1 ASP 332 HB3 -0.02 0.02 0.02 -0.04 2.70 2.68 1s1mB1 VAL 333 H -0.02 0.24 -0.71 -0.55 8.24 7.20 1s1mB1 VAL 333 HA -0.04 -0.08 0.23 -0.75 4.13 3.48 1s1mB1 VAL 333 HB -0.02 0.07 0.00 -0.04 2.12 2.13 1s1mB1 VAL 333 HG13 -0.02 0.09 0.11 -0.04 0.97 1.11 1s1mB1 VAL 333 HG23 -0.02 -0.02 -0.07 -0.04 0.95 0.79 1s1mB1 GLU 334 H -0.04 0.37 0.15 -0.55 8.60 8.54 1s1mB1 GLU 334 HA -0.04 0.09 0.52 -0.75 4.29 4.11 1s1mB1 GLU 334 HB2 -0.05 -0.02 0.24 -0.04 2.09 2.21 1s1mB1 GLU 334 HB3 -0.04 -0.04 -0.02 -0.04 1.99 1.85 1s1mB1 GLU 334 HG2 -0.06 -0.21 0.24 -0.04 2.34 2.27 1s1mB1 GLU 334 HG3 -0.05 0.68 0.39 -0.04 2.34 3.32 1s1mB1 THR 335 H -0.04 0.55 -0.47 -0.55 8.28 7.78 1s1mB1 THR 335 HA -0.03 0.05 0.52 -0.75 4.39 4.18 1s1mB1 THR 335 HB -0.03 -0.18 0.04 -0.04 4.32 4.11 1s1mB1 THR 335 HG23 -0.02 -0.02 -0.11 -0.04 1.22 1.03 1s1mB1 ARG 336 H -0.03 1.19 0.38 -0.55 8.46 9.45 1s1mB1 ARG 336 HA -0.02 0.11 0.62 -0.75 4.34 4.29 1s1mB1 ARG 336 HB2 -0.02 -0.07 0.08 -0.04 1.90 1.85 1s1mB1 ARG 336 HB3 -0.03 -0.03 -0.09 -0.04 1.80 1.61 1s1mB1 ARG 336 HG2 -0.03 -0.08 -0.00 -0.04 1.67 1.52 1s1mB1 ARG 336 HG3 -0.02 0.04 0.12 -0.04 1.67 1.78 1s1mB1 ARG 336 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 1s1mB1 ARG 336 HD3 -0.01 -0.07 -0.03 -0.04 3.22 3.07 1s1mB1 GLY 337 H -0.04 0.25 -0.08 -0.55 8.43 8.02 1s1mB1 GLY 337 HA2 -0.06 0.07 0.30 -0.51 4.01 3.81 1s1mB1 GLY 337 HA3 -0.06 0.04 0.90 -0.51 4.01 4.37 1s1mB1 VAL 338 H -0.11 -0.22 0.32 -0.55 8.24 7.68 1s1mB1 VAL 338 HA -0.22 0.08 0.54 -0.75 4.13 3.78 1s1mB1 VAL 338 HB -0.21 -0.01 -0.25 -0.04 2.12 1.62 1s1mB1 VAL 338 HG13 -0.51 0.01 -0.12 -0.04 0.97 0.31 1s1mB1 VAL 338 HG23 -0.40 0.04 0.04 -0.04 0.95 0.59 1s1mB1 GLU 339 H -0.10 -0.08 0.24 -0.55 8.60 8.11 1s1mB1 GLU 339 HA -0.07 0.19 0.58 -0.75 4.29 4.24 1s1mB1 GLU 339 HB2 -0.04 0.02 0.18 -0.04 2.09 2.21 1s1mB1 GLU 339 HB3 -0.02 0.07 0.15 -0.04 1.99 2.14 1s1mB1 GLU 339 HG2 -0.02 0.06 0.06 -0.04 2.34 2.39 1s1mB1 GLU 339 HG3 -0.05 -0.04 0.02 -0.04 2.34 2.23 1s1mB1 ILE 340 H -0.07 -0.05 -0.59 -0.55 8.25 6.99 1s1mB1 ILE 340 HA -0.00 0.22 0.60 -0.75 4.18 4.24 1s1mB1 ILE 340 HB -0.00 0.01 -0.16 -0.04 1.89 1.70 1s1mB1 ILE 340 HG12 -0.05 -0.08 -0.29 -0.04 1.49 1.03 1s1mB1 ILE 340 HG13 -0.04 0.04 -0.23 -0.04 1.21 0.94 1s1mB1 ILE 340 HG23 -0.01 0.00 -0.10 -0.04 0.93 0.78 1s1mB1 ILE 340 HD13 -0.02 0.01 -0.40 -0.04 0.88 0.43 1s1mB1 LEU 341 H -0.06 0.11 -0.27 -0.55 8.37 7.60 1s1mB1 LEU 341 HA 0.10 0.09 0.40 -0.75 4.35 4.19 1s1mB1 LEU 341 HB2 -0.06 0.16 0.02 -0.04 1.64 1.72 1s1mB1 LEU 341 HB3 0.47 0.03 0.02 -0.04 1.64 2.11 1s1mB1 LEU 341 HG -0.05 -0.10 -0.03 -0.04 1.64 1.41 1s1mB1 LEU 341 HD13 0.18 0.01 -0.01 -0.04 0.93 1.07 1s1mB1 LEU 341 HD23 0.07 -0.01 -0.22 -0.04 0.89 0.69 1s1mB1 LYS 342 H 0.05 0.04 -0.57 -0.55 8.42 7.38 1s1mB1 LYS 342 HA 0.27 0.06 0.36 -0.75 4.32 4.27 1s1mB1 LYS 342 HB2 0.06 -0.00 0.06 -0.04 1.87 1.94 1s1mB1 LYS 342 HB3 0.10 0.03 -0.10 -0.04 1.79 1.77 1s1mB1 LYS 342 HG2 0.14 -0.01 -0.03 -0.04 1.46 1.53 1s1mB1 LYS 342 HG3 0.12 -0.01 -0.01 -0.04 1.46 1.51 1s1mB1 LYS 342 HD2 0.22 -0.07 0.07 -0.04 1.69 1.87 1s1mB1 LYS 342 HD3 0.63 0.03 -0.05 -0.04 1.68 2.25 1s1mB1 LYS 342 HE2 0.15 -0.00 -0.01 -0.04 2.99 3.08 1s1mB1 LYS 342 HE3 0.21 0.09 -0.00 -0.04 2.99 3.24 1s1mB1 GLY 343 H 0.14 0.17 0.18 -0.55 8.43 8.38 1s1mB1 GLY 343 HA2 0.09 0.01 0.29 -0.51 4.01 3.89 1s1mB1 GLY 343 HA3 0.06 0.18 0.85 -0.51 4.01 4.60 1s1mB1 LEU 344 H 0.07 0.18 0.06 -0.55 8.37 8.14 1s1mB1 LEU 344 HA 0.00 0.16 0.92 -0.75 4.35 4.67 1s1mB1 LEU 344 HB2 -0.02 -0.01 0.07 -0.04 1.64 1.64 1s1mB1 LEU 344 HB3 -0.02 -0.02 0.17 -0.04 1.64 1.72 1s1mB1 LEU 344 HG 0.08 0.32 -0.18 -0.04 1.64 1.82 1s1mB1 LEU 344 HD13 0.09 -0.08 0.04 -0.04 0.93 0.93 1s1mB1 LEU 344 HD23 0.03 -0.01 -0.27 -0.04 0.89 0.60 1s1mB1 ASP 345 H -0.05 0.47 0.38 -0.55 8.40 8.65 1s1mB1 ASP 345 HA -0.19 0.13 0.56 -0.75 4.63 4.37 1s1mB1 ASP 345 HB2 -0.08 -0.14 0.10 -0.04 2.71 2.54 1s1mB1 ASP 345 HB3 0.05 0.21 0.25 -0.04 2.70 3.18 1s1mB1 ALA 346 H -0.17 0.17 -0.04 -0.55 8.40 7.81 1s1mB1 ALA 346 HA -0.25 0.31 0.48 -0.75 4.34 4.12 1s1mB1 ALA 346 HB3 -0.51 -0.01 -0.09 -0.04 1.41 0.75 1s1mB1 ILE 347 H 0.12 0.75 0.32 -0.55 8.25 8.90 1s1mB1 ILE 347 HA 0.04 0.22 1.14 -0.75 4.18 4.83 1s1mB1 ILE 347 HB 0.12 0.09 -0.03 -0.04 1.89 2.03 1s1mB1 ILE 347 HG12 0.08 -0.11 0.00 -0.04 1.49 1.43 1s1mB1 ILE 347 HG13 0.03 0.22 -0.05 -0.04 1.21 1.37 1s1mB1 ILE 347 HG23 0.08 -0.04 -0.30 -0.04 0.93 0.62 1s1mB1 ILE 347 HD13 0.09 0.03 -0.12 -0.04 0.88 0.84 1s1mB1 LEU 348 H -0.05 0.88 0.44 -0.55 8.37 9.09 1s1mB1 LEU 348 HA -0.54 0.44 1.19 -0.75 4.35 4.69 1s1mB1 LEU 348 HB2 -0.10 0.00 -0.13 -0.04 1.64 1.37 1s1mB1 LEU 348 HB3 -0.14 -0.11 0.04 -0.04 1.64 1.39 1s1mB1 LEU 348 HG -0.57 0.11 -0.07 -0.04 1.64 1.07 1s1mB1 LEU 348 HD13 -0.07 -0.03 -0.17 -0.04 0.93 0.62 1s1mB1 LEU 348 HD23 -0.27 -0.03 -0.37 -0.04 0.89 0.19 1s1mB1 VAL 349 H -0.51 0.60 0.38 -0.55 8.24 8.15 1s1mB1 VAL 349 HA -0.17 0.27 1.12 -0.75 4.13 4.60 1s1mB1 VAL 349 HB -0.07 -0.04 0.19 -0.04 2.12 2.16 1s1mB1 VAL 349 HG13 -0.05 0.10 0.02 -0.04 0.97 1.00 1s1mB1 VAL 349 HG23 0.03 0.03 -0.14 -0.04 0.95 0.82 1s1mB1 PRO 350 HA -0.14 0.06 0.56 -0.51 4.44 4.41 1s1mB1 PRO 350 HB2 0.00 0.12 0.14 -0.04 2.28 2.50 1s1mB1 PRO 350 HB3 -0.16 -0.02 0.12 -0.04 2.02 1.91 1s1mB1 PRO 350 HG2 -0.63 -0.04 -0.09 -0.04 2.03 1.22 1s1mB1 PRO 350 HG3 -0.56 0.03 -0.07 -0.04 2.03 1.38 1s1mB1 PRO 350 HD2 -0.20 0.34 0.09 -0.04 3.68 3.88 1s1mB1 PRO 350 HD3 -0.24 0.25 -0.23 -0.04 3.65 3.38 1s1mB1 GLY 351 H 0.13 0.06 0.18 -0.55 8.43 8.25 1s1mB1 GLY 351 HA2 -0.03 0.04 0.91 -0.51 4.01 4.42 1s1mB1 GLY 351 HA3 0.08 0.05 0.43 -0.51 4.01 4.06 1s1mB1 GLY 352 H -0.26 0.28 0.32 -0.55 8.43 8.22 1s1mB1 GLY 352 HA2 0.22 0.09 0.37 -0.51 4.01 4.18 1s1mB1 GLY 352 HA3 0.05 0.05 0.58 -0.51 4.01 4.17 1s1mB1 PHE 353 H 0.39 0.26 0.23 -0.55 8.34 8.67 1s1mB1 PHE 353 HA 0.22 0.15 0.88 -0.75 4.62 5.11 1s1mB1 PHE 353 HB2 0.18 0.04 0.03 -0.04 3.15 3.36 1s1mB1 PHE 353 HB3 0.15 0.04 0.12 -0.04 3.06 3.33 1s1mB1 PHE 353 HD2 0.19 -0.03 0.03 -0.04 7.28 7.43 1s1mB1 PHE 353 HE2 0.18 -0.01 0.04 -0.04 7.38 7.56 1s1mB1 PHE 353 HZ 0.19 0.15 0.03 -0.04 7.32 7.65 1s1mB1 GLY 354 H 0.44 0.25 0.08 -0.55 8.43 8.66 1s1mB1 GLY 354 HA2 0.25 0.17 0.36 -0.51 4.01 4.28 1s1mB1 GLY 354 HA3 0.24 -0.07 0.83 -0.51 4.01 4.50 1s1mB1 TYR 355 H 0.20 -0.44 0.25 -0.55 8.29 7.74 1s1mB1 TYR 355 HA -0.44 -0.00 0.20 -0.75 4.56 3.57 1s1mB1 TYR 355 HB2 0.69 0.25 0.43 -0.04 3.06 4.39 1s1mB1 TYR 355 HB3 0.16 0.06 0.03 -0.04 2.98 3.18 1s1mB1 TYR 355 HD2 -0.41 -0.02 0.05 -0.04 7.15 6.73 1s1mB1 TYR 355 HE2 -0.12 0.03 -0.05 -0.04 6.85 6.67 1s1mB1 ARG 356 H 0.10 -0.26 0.21 -0.55 8.46 7.95 1s1mB1 ARG 356 HA -0.07 0.22 0.39 -0.75 4.34 4.13 1s1mB1 ARG 356 HB2 0.04 0.07 0.21 -0.04 1.90 2.18 1s1mB1 ARG 356 HB3 -0.03 -0.17 0.23 -0.04 1.80 1.79 1s1mB1 ARG 356 HG2 -0.04 -0.02 -0.05 -0.04 1.67 1.52 1s1mB1 ARG 356 HG3 -0.03 0.09 0.05 -0.04 1.67 1.73 1s1mB1 ARG 356 HD2 0.02 0.07 0.04 -0.04 3.22 3.31 1s1mB1 ARG 356 HD3 0.04 -0.01 0.09 -0.04 3.22 3.30 1s1mB1 GLY 357 H -0.10 0.09 0.04 -0.55 8.43 7.92 1s1mB1 GLY 357 HA2 -0.11 0.23 0.49 -0.51 4.01 4.11 1s1mB1 GLY 357 HA3 -0.10 -0.07 0.24 -0.51 4.01 3.57 1s1mB1 VAL 358 H -0.17 -0.03 -0.78 -0.55 8.24 6.71 1s1mB1 VAL 358 HA -0.13 -0.03 0.15 -0.75 4.13 3.36 1s1mB1 VAL 358 HB -0.13 0.22 -0.04 -0.04 2.12 2.12 1s1mB1 VAL 358 HG13 -0.34 0.02 -0.11 -0.04 0.97 0.49 1s1mB1 VAL 358 HG23 -0.38 -0.05 -0.18 -0.04 0.95 0.30 1s1mB1 GLU 359 H -0.28 0.27 -0.30 -0.55 8.60 7.74 1s1mB1 GLU 359 HA -0.03 0.09 0.55 -0.75 4.29 4.15 1s1mB1 GLU 359 HB2 -0.16 0.05 0.12 -0.04 2.09 2.07 1s1mB1 GLU 359 HB3 -0.04 0.06 0.07 -0.04 1.99 2.03 1s1mB1 GLU 359 HG2 -0.11 -0.08 -0.01 -0.04 2.34 2.10 1s1mB1 GLU 359 HG3 -0.04 0.06 0.04 -0.04 2.34 2.36 1s1mB1 GLY 360 H -0.08 0.31 -0.06 -0.55 8.43 8.05 1s1mB1 GLY 360 HA2 -0.03 0.05 0.42 -0.51 4.01 3.94 1s1mB1 GLY 360 HA3 -0.04 0.53 0.45 -0.51 4.01 4.44 1s1mB1 MET 361 H -0.04 0.22 -0.45 -0.55 8.47 7.65 1s1mB1 MET 361 HA 0.03 0.06 0.41 -0.75 4.52 4.26 1s1mB1 MET 361 HB2 -0.03 0.14 0.06 -0.04 2.15 2.27 1s1mB1 MET 361 HB3 0.01 0.02 -0.08 -0.04 2.03 1.93 1s1mB1 MET 361 HG2 -0.03 0.13 -0.12 -0.04 2.63 2.57 1s1mB1 MET 361 HG3 -0.05 -0.04 -0.24 -0.04 2.56 2.20 1s1mB1 MET 361 HE3 -0.09 -0.07 -0.18 -0.04 2.10 1.71 1s1mB1 ILE 362 H 0.00 0.48 0.00 -0.55 8.25 8.18 1s1mB1 ILE 362 HA 0.04 0.13 0.37 -0.75 4.18 3.96 1s1mB1 ILE 362 HB 0.03 0.18 0.22 -0.04 1.89 2.29 1s1mB1 ILE 362 HG12 0.01 -0.00 0.04 -0.04 1.49 1.50 1s1mB1 ILE 362 HG13 0.01 -0.03 0.14 -0.04 1.21 1.29 1s1mB1 ILE 362 HG23 0.10 -0.00 -0.22 -0.04 0.93 0.76 1s1mB1 ILE 362 HD13 0.02 0.06 -0.01 -0.04 0.88 0.91 1s1mB1 THR 363 H 0.04 0.37 -0.44 -0.55 8.28 7.69 1s1mB1 THR 363 HA 0.08 0.04 0.42 -0.75 4.39 4.17 1s1mB1 THR 363 HB 0.01 0.13 0.18 -0.04 4.32 4.60 1s1mB1 THR 363 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.04 1s1mB1 THR 364 H 0.07 0.65 0.02 -0.55 8.28 8.46 1s1mB1 THR 364 HA 0.21 -0.03 0.37 -0.75 4.39 4.19 1s1mB1 THR 364 HB 0.12 0.07 0.19 -0.04 4.32 4.65 1s1mB1 THR 364 HG23 0.19 -0.01 -0.15 -0.04 1.22 1.21 1s1mB1 ALA 365 H 0.10 0.71 -0.27 -0.55 8.40 8.39 1s1mB1 ALA 365 HA -0.26 -0.02 0.24 -0.75 4.34 3.55 1s1mB1 ALA 365 HB3 -0.05 0.02 -0.04 -0.04 1.41 1.30 1s1mB1 ARG 366 H 0.10 0.52 -0.24 -0.55 8.46 8.30 1s1mB1 ARG 366 HA 0.10 -0.00 0.47 -0.75 4.34 4.15 1s1mB1 ARG 366 HB2 0.26 -0.06 0.11 -0.04 1.90 2.17 1s1mB1 ARG 366 HB3 0.14 0.23 0.32 -0.04 1.80 2.45 1s1mB1 ARG 366 HG2 0.09 0.01 -0.25 -0.04 1.67 1.49 1s1mB1 ARG 366 HG3 0.02 -0.02 -0.03 -0.04 1.67 1.61 1s1mB1 ARG 366 HD2 0.02 -0.02 0.02 -0.04 3.22 3.19 1s1mB1 ARG 366 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 1s1mB1 PHE 367 H 0.25 0.63 -0.00 -0.55 8.34 8.66 1s1mB1 PHE 367 HA 0.04 0.01 0.33 -0.75 4.62 4.24 1s1mB1 PHE 367 HB2 0.03 -0.05 0.03 -0.04 3.15 3.13 1s1mB1 PHE 367 HB3 0.06 0.15 0.16 -0.04 3.06 3.39 1s1mB1 PHE 367 HD2 0.04 -0.02 -0.03 -0.04 7.28 7.23 1s1mB1 PHE 367 HE2 0.03 0.02 -0.18 -0.04 7.38 7.21 1s1mB1 PHE 367 HZ 0.04 -0.04 -0.11 -0.04 7.32 7.17 1s1mB1 ALA 368 H 0.15 0.66 -0.11 -0.55 8.40 8.55 1s1mB1 ALA 368 HA -0.14 0.01 0.32 -0.75 4.34 3.78 1s1mB1 ALA 368 HB3 0.17 0.05 -0.01 -0.04 1.41 1.59 1s1mB1 ARG 369 H 0.12 0.55 -0.16 -0.55 8.46 8.42 1s1mB1 ARG 369 HA 0.28 -0.01 0.36 -0.75 4.34 4.21 1s1mB1 ARG 369 HB2 -0.10 0.08 0.12 -0.04 1.90 1.96 1s1mB1 ARG 369 HB3 0.02 0.04 0.16 -0.04 1.80 1.99 1s1mB1 ARG 369 HG2 -0.03 0.04 -0.20 -0.04 1.67 1.45 1s1mB1 ARG 369 HG3 -0.42 -0.08 -0.04 -0.04 1.67 1.09 1s1mB1 ARG 369 HD2 0.05 -0.00 -0.10 -0.04 3.22 3.13 1s1mB1 ARG 369 HD3 -0.28 -0.07 -0.09 -0.04 3.22 2.73 1s1mB1 GLU 370 H 0.08 0.80 -0.03 -0.55 8.60 8.90 1s1mB1 GLU 370 HA 0.04 0.04 0.43 -0.75 4.29 4.03 1s1mB1 GLU 370 HB2 0.10 0.03 0.08 -0.04 2.09 2.26 1s1mB1 GLU 370 HB3 0.05 -0.08 0.05 -0.04 1.99 1.97 1s1mB1 GLU 370 HG2 0.02 -0.03 0.02 -0.04 2.34 2.32 1s1mB1 GLU 370 HG3 0.06 0.09 0.11 -0.04 2.34 2.56 1s1mB1 ASN 371 H -0.05 0.59 -0.31 -0.55 8.53 8.21 1s1mB1 ASN 371 HA -0.01 0.22 1.06 -0.75 4.76 5.28 1s1mB1 ASN 371 HB2 -0.48 0.06 0.09 -0.04 2.88 2.52 1s1mB1 ASN 371 HB3 -0.06 -0.06 0.16 -0.04 2.79 2.78 1s1mB1 ASN 371 HD21 0.18 -0.07 -0.06 -0.04 7.03 7.04 1s1mB1 ASN 371 HD22 0.14 -0.02 -0.01 -0.04 7.74 7.81 1s1mB1 ASN 372 H -0.03 0.34 -0.64 -0.55 8.53 7.65 1s1mB1 ASN 372 HA -0.79 0.03 0.32 -0.75 4.76 3.57 1s1mB1 ASN 372 HB2 -0.07 -0.01 -0.24 -0.04 2.88 2.52 1s1mB1 ASN 372 HB3 -0.12 -0.07 0.25 -0.04 2.79 2.81 1s1mB1 ASN 372 HD21 -0.06 0.06 0.04 -0.04 7.03 7.02 1s1mB1 ASN 372 HD22 -0.06 -0.05 0.00 -0.04 7.74 7.59 1s1mB1 ILE 373 H 0.10 0.63 -0.21 -0.55 8.25 8.22 1s1mB1 ILE 373 HA -0.24 0.21 0.84 -0.75 4.18 4.23 1s1mB1 ILE 373 HB -0.14 -0.16 0.04 -0.04 1.89 1.59 1s1mB1 ILE 373 HG12 -0.34 0.05 -0.04 -0.04 1.49 1.12 1s1mB1 ILE 373 HG13 -0.18 0.19 -0.22 -0.04 1.21 0.96 1s1mB1 ILE 373 HG23 -0.39 0.04 -0.25 -0.04 0.93 0.29 1s1mB1 ILE 373 HD13 -0.57 -0.04 -0.09 -0.04 0.88 0.14 1s1mB1 PRO 374 HA 0.47 0.23 0.51 -0.51 4.44 5.14 1s1mB1 PRO 374 HB2 -0.11 -0.10 0.04 -0.04 2.28 2.07 1s1mB1 PRO 374 HB3 0.23 -0.04 0.09 -0.04 2.02 2.25 1s1mB1 PRO 374 HG2 -0.25 0.19 0.17 -0.04 2.03 2.10 1s1mB1 PRO 374 HG3 0.05 0.02 0.00 -0.04 2.03 2.07 1s1mB1 PRO 374 HD2 -0.62 0.17 0.20 -0.04 3.68 3.40 1s1mB1 PRO 374 HD3 -0.15 0.27 0.33 -0.04 3.65 4.05 1s1mB1 TYR 375 H 0.27 0.59 0.49 -0.55 8.29 9.10 1s1mB1 TYR 375 HA 0.08 0.28 1.08 -0.75 4.56 5.26 1s1mB1 TYR 375 HB2 -0.11 0.12 -0.07 -0.04 3.06 2.96 1s1mB1 TYR 375 HB3 -0.83 -0.06 0.14 -0.04 2.98 2.19 1s1mB1 TYR 375 HD2 -0.69 -0.01 -0.24 -0.04 7.15 6.16 1s1mB1 TYR 375 HE2 -0.19 -0.07 -0.19 -0.04 6.85 6.35 1s1mB1 LEU 376 H -0.77 0.74 0.40 -0.55 8.37 8.20 1s1mB1 LEU 376 HA -0.42 0.37 1.00 -0.75 4.35 4.56 1s1mB1 LEU 376 HB2 -0.68 0.04 -0.10 -0.04 1.64 0.87 1s1mB1 LEU 376 HB3 -1.76 -0.03 -0.01 -0.04 1.64 -0.20 1s1mB1 LEU 376 HG -0.66 -0.07 -0.45 -0.04 1.64 0.42 1s1mB1 LEU 376 HD13 -0.29 0.01 -0.11 -0.04 0.93 0.51 1s1mB1 LEU 376 HD23 -1.09 -0.02 -0.20 -0.04 0.89 -0.46 1s1mB1 GLY 377 H -0.40 0.46 0.32 -0.55 8.43 8.27 1s1mB1 GLY 377 HA2 -0.43 0.16 1.05 -0.51 4.01 4.28 1s1mB1 GLY 377 HA3 -0.21 0.17 0.09 -0.51 4.01 3.55 1s1mB1 ILE 378 H -0.26 0.78 0.28 -0.55 8.25 8.50 1s1mB1 ILE 378 HA -0.34 0.29 0.93 -0.75 4.18 4.31 1s1mB1 ILE 378 HB -0.20 -0.18 0.12 -0.04 1.89 1.58 1s1mB1 ILE 378 HG12 -0.32 -0.05 -0.34 -0.04 1.49 0.74 1s1mB1 ILE 378 HG13 -0.19 -0.05 -0.08 -0.04 1.21 0.85 1s1mB1 ILE 378 HG23 -0.45 0.03 0.02 -0.04 0.93 0.49 1s1mB1 ILE 378 HD13 -0.17 -0.00 -0.06 -0.04 0.88 0.60 1s1mB1 CYS 379 H -0.33 0.75 0.30 -0.55 8.50 8.67 1s1mB1 CYS 379 HA -0.18 0.12 0.46 -0.75 4.58 4.23 1s1mB1 CYS 379 HB2 -0.35 0.03 -0.23 -0.04 2.97 2.38 1s1mB1 CYS 379 HB3 -0.10 -0.54 0.41 -0.04 2.97 2.70 1s1mB1 LEU 380 H -0.06 0.12 0.34 -0.55 8.37 8.22 1s1mB1 LEU 380 HA 0.05 -0.01 0.45 -0.75 4.35 4.09 1s1mB1 LEU 380 HB2 -0.05 0.06 0.26 -0.04 1.64 1.87 1s1mB1 LEU 380 HB3 -0.04 0.25 0.29 -0.04 1.64 2.09 1s1mB1 LEU 380 HG -0.02 0.06 -0.26 -0.04 1.64 1.38 1s1mB1 LEU 380 HD13 0.10 -0.02 0.01 -0.04 0.93 0.98 1s1mB1 LEU 380 HD23 -0.03 -0.01 -0.24 -0.04 0.89 0.57 1s1mB1 GLY 381 H -0.07 0.58 -0.33 -0.55 8.43 8.06 1s1mB1 GLY 381 HA2 0.01 -0.04 0.15 -0.51 4.01 3.62 1s1mB1 GLY 381 HA3 -0.10 0.27 0.15 -0.51 4.01 3.82 1s1mB1 MET 382 H -0.08 0.56 -0.77 -0.55 8.47 7.64 1s1mB1 MET 382 HA -0.01 0.11 0.49 -0.75 4.52 4.35 1s1mB1 MET 382 HB2 -0.15 0.02 -0.20 -0.04 2.15 1.79 1s1mB1 MET 382 HB3 -0.09 0.09 -0.04 -0.04 2.03 1.94 1s1mB1 MET 382 HG2 -0.02 -0.03 -0.67 -0.04 2.63 1.87 1s1mB1 MET 382 HG3 -0.05 -0.01 -0.25 -0.04 2.56 2.21 1s1mB1 MET 382 HE3 -0.14 -0.04 -0.43 -0.04 2.10 1.45 1s1mB1 GLN 383 H 0.01 0.54 -0.03 -0.55 8.47 8.44 1s1mB1 GLN 383 HA 0.04 -0.02 0.30 -0.75 4.36 3.93 1s1mB1 GLN 383 HB2 0.08 0.20 0.26 -0.04 2.15 2.65 1s1mB1 GLN 383 HB3 0.13 -0.10 -0.02 -0.04 2.02 1.98 1s1mB1 GLN 383 HG2 0.11 -0.01 -0.08 -0.04 2.40 2.39 1s1mB1 GLN 383 HG3 0.05 0.17 -0.05 -0.04 2.39 2.52 1s1mB1 GLN 383 HE21 0.23 -0.10 0.01 -0.04 6.97 7.07 1s1mB1 GLN 383 HE22 0.21 0.16 -0.05 -0.04 7.69 7.96 1s1mB1 VAL 384 H 0.04 0.83 -0.03 -0.55 8.24 8.52 1s1mB1 VAL 384 HA 0.02 -0.04 0.21 -0.75 4.13 3.57 1s1mB1 VAL 384 HB 0.01 -0.05 -0.03 -0.04 2.12 2.01 1s1mB1 VAL 384 HG13 -0.01 0.04 -0.14 -0.04 0.97 0.82 1s1mB1 VAL 384 HG23 0.07 0.02 -0.37 -0.04 0.95 0.62 1s1mB1 ALA 385 H 0.04 0.35 -1.25 -0.55 8.40 6.99 1s1mB1 ALA 385 HA 0.01 0.10 0.69 -0.75 4.34 4.39 1s1mB1 ALA 385 HB3 0.10 0.03 -0.02 -0.04 1.41 1.48 1s1mB1 LEU 386 H 0.01 0.49 0.10 -0.55 8.37 8.42 1s1mB1 LEU 386 HA -0.04 0.04 0.30 -0.75 4.35 3.90 1s1mB1 LEU 386 HB2 -0.01 -0.02 -0.05 -0.04 1.64 1.51 1s1mB1 LEU 386 HB3 0.01 -0.02 0.01 -0.04 1.64 1.59 1s1mB1 LEU 386 HG -0.03 -0.02 -0.23 -0.04 1.64 1.32 1s1mB1 LEU 386 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.79 1s1mB1 LEU 386 HD23 -0.04 -0.02 -0.14 -0.04 0.89 0.66 1s1mB1 ILE 387 H 0.00 0.46 -0.31 -0.55 8.25 7.86 1s1mB1 ILE 387 HA -0.04 -0.03 0.23 -0.75 4.18 3.59 1s1mB1 ILE 387 HB -0.01 0.06 0.01 -0.04 1.89 1.92 1s1mB1 ILE 387 HG12 0.02 -0.05 -0.27 -0.04 1.49 1.15 1s1mB1 ILE 387 HG13 0.03 0.02 -0.15 -0.04 1.21 1.07 1s1mB1 ILE 387 HG23 -0.03 0.02 -0.18 -0.04 0.93 0.70 1s1mB1 ILE 387 HD13 0.06 -0.02 -0.16 -0.04 0.88 0.71 1s1mB1 ASP 388 H -0.05 0.31 -0.06 -0.55 8.40 8.05 1s1mB1 ASP 388 HA -0.45 -0.03 0.27 -0.75 4.63 3.67 1s1mB1 ASP 388 HB2 0.09 0.05 0.10 -0.04 2.71 2.90 1s1mB1 ASP 388 HB3 0.00 0.11 0.12 -0.04 2.70 2.90 1s1mB1 TYR 389 H 0.04 0.25 -0.77 -0.55 8.29 7.26 1s1mB1 TYR 389 HA -0.13 0.04 0.38 -0.75 4.56 4.10 1s1mB1 TYR 389 HB2 -0.14 0.07 -0.00 -0.04 3.06 2.94 1s1mB1 TYR 389 HB3 -0.12 0.03 0.04 -0.04 2.98 2.89 1s1mB1 TYR 389 HD2 -0.15 -0.02 -0.14 -0.04 7.15 6.79 1s1mB1 TYR 389 HE2 -0.12 0.04 -0.12 -0.04 6.85 6.61 1s1mB1 ALA 390 H 0.02 0.55 0.16 -0.55 8.40 8.59 1s1mB1 ALA 390 HA -0.09 -0.10 0.28 -0.75 4.34 3.69 1s1mB1 ALA 390 HB3 -0.09 -0.08 0.09 -0.04 1.41 1.28 1s1mB1 ARG 391 H -0.21 0.35 -0.42 -0.55 8.46 7.62 1s1mB1 ARG 391 HA -0.15 0.26 0.21 -0.75 4.34 3.91 1s1mB1 ARG 391 HB2 -0.73 -0.08 -0.05 -0.04 1.90 1.00 1s1mB1 ARG 391 HB3 -0.25 0.02 -0.00 -0.04 1.80 1.52 1s1mB1 ARG 391 HG2 -0.06 0.13 -0.08 -0.04 1.67 1.62 1s1mB1 ARG 391 HG3 -0.13 -0.18 -0.18 -0.04 1.67 1.14 1s1mB1 ARG 391 HD2 -0.09 -0.08 -0.08 -0.04 3.22 2.93 1s1mB1 ARG 391 HD3 0.04 0.03 -0.03 -0.04 3.22 3.22 1s1mB1 HIS 392 H -0.94 0.36 0.12 -0.55 8.41 7.40 1s1mB1 HIS 392 HA -0.09 0.02 0.43 -0.75 4.63 4.24 1s1mB1 HIS 392 HB2 -0.09 0.00 0.05 -0.04 3.26 3.18 1s1mB1 HIS 392 HB3 -0.06 -0.08 0.16 -0.04 3.20 3.17 1s1mB1 HIS 392 HD2 -0.01 -0.05 0.03 -0.04 6.97 6.89 1s1mB1 HIS 392 HE1 -0.00 -0.05 -0.01 -0.04 7.75 7.65 1s1mB1 VAL 393 H -0.29 1.08 -0.24 -0.55 8.24 8.24 1s1mB1 VAL 393 HA -0.25 0.20 1.16 -0.75 4.13 4.49 1s1mB1 VAL 393 HB -1.71 -0.09 0.03 -0.04 2.12 0.31 1s1mB1 VAL 393 HG13 -0.39 -0.01 0.21 -0.04 0.97 0.73 1s1mB1 VAL 393 HG23 -0.36 -0.01 -0.20 -0.04 0.95 0.33 1s1mB1 ALA 394 H -0.21 0.54 -0.05 -0.55 8.40 8.14 1s1mB1 ALA 394 HA -0.14 0.08 0.69 -0.75 4.34 4.22 1s1mB1 ALA 394 HB3 -0.15 -0.02 0.03 -0.04 1.41 1.23 1s1mB1 ASN 395 H -0.17 -0.00 0.13 -0.55 8.53 7.94 1s1mB1 ASN 395 HA -0.08 0.18 0.69 -0.75 4.76 4.79 1s1mB1 ASN 395 HB2 -0.01 -0.09 0.09 -0.04 2.88 2.84 1s1mB1 ASN 395 HB3 -0.04 0.06 0.11 -0.04 2.79 2.88 1s1mB1 ASN 395 HD21 -0.01 0.01 0.06 -0.04 7.03 7.05 1s1mB1 ASN 395 HD22 0.30 -0.02 0.05 -0.04 7.74 8.04 1s1mB1 MET 396 H -0.73 0.02 0.08 -0.55 8.47 7.29 1s1mB1 MET 396 HA -2.37 -0.12 0.25 -0.75 4.52 1.54 1s1mB1 MET 396 HB2 -0.30 0.39 -0.36 -0.04 2.15 1.84 1s1mB1 MET 396 HB3 -0.26 -0.15 0.01 -0.04 2.03 1.59 1s1mB1 MET 396 HG2 -0.23 -0.01 0.01 -0.04 2.63 2.36 1s1mB1 MET 396 HG3 -0.57 -0.08 0.03 -0.04 2.56 1.89 1s1mB1 MET 396 HE3 -0.12 -0.02 0.02 -0.04 2.10 1.94 1s1mB1 GLU 397 H 0.17 -0.08 -0.47 -0.55 8.60 7.67 1s1mB1 GLU 397 HA 0.06 0.27 0.39 -0.75 4.29 4.26 1s1mB1 GLU 397 HB2 0.26 -0.18 0.09 -0.04 2.09 2.22 1s1mB1 GLU 397 HB3 0.11 0.04 0.02 -0.04 1.99 2.12 1s1mB1 GLU 397 HG2 0.10 0.03 0.03 -0.04 2.34 2.46 1s1mB1 GLU 397 HG3 0.15 0.12 0.02 -0.04 2.34 2.59 1s1mB1 ASN 398 H 0.19 -0.05 -0.06 -0.55 8.53 8.06 1s1mB1 ASN 398 HA 0.06 0.33 1.01 -0.75 4.76 5.40 1s1mB1 ASN 398 HB2 0.07 -0.12 0.08 -0.04 2.88 2.88 1s1mB1 ASN 398 HB3 0.07 -0.01 0.17 -0.04 2.79 2.98 1s1mB1 ASN 398 HD21 0.05 0.03 -0.04 -0.04 7.03 7.02 1s1mB1 ASN 398 HD22 0.06 -0.08 -0.07 -0.04 7.74 7.60 1s1mB1 ALA 399 H 0.05 0.64 -0.48 -0.55 8.40 8.06 1s1mB1 ALA 399 HA 0.09 0.01 0.38 -0.75 4.34 4.07 1s1mB1 ALA 399 HB3 -0.06 0.00 -0.03 -0.04 1.41 1.28 1s1mB1 ASN 400 H 0.07 0.59 0.40 -0.55 8.53 9.04 1s1mB1 ASN 400 HA 0.05 0.04 0.47 -0.75 4.76 4.57 1s1mB1 ASN 400 HB2 0.03 0.31 -0.25 -0.04 2.88 2.94 1s1mB1 ASN 400 HB3 0.02 -0.02 -0.06 -0.04 2.79 2.69 1s1mB1 ASN 400 HD21 -0.04 -0.10 0.03 -0.04 7.03 6.87 1s1mB1 ASN 400 HD22 0.04 0.24 0.05 -0.04 7.74 8.02 1s1mB1 SER 401 H 0.15 0.18 0.20 -0.55 8.46 8.45 1s1mB1 SER 401 HA 0.06 0.49 1.09 -0.75 4.49 5.37 1s1mB1 SER 401 HB2 0.09 0.01 0.01 -0.04 3.95 4.02 1s1mB1 SER 401 HB3 0.23 -0.04 0.07 -0.04 3.93 4.14 1s1mB1 THR 402 H 0.05 0.47 0.25 -0.55 8.28 8.50 1s1mB1 THR 402 HA -0.05 0.11 -0.10 -0.75 4.39 3.60 1s1mB1 THR 402 HB 0.09 0.08 0.14 -0.04 4.32 4.59 1s1mB1 THR 402 HG23 0.10 0.09 0.08 -0.04 1.22 1.45 1s1mB1 GLU 403 H -0.74 0.00 -0.72 -0.55 8.60 6.59 1s1mB1 GLU 403 HA -0.56 0.11 0.50 -0.75 4.29 3.59 1s1mB1 GLU 403 HB2 -1.54 -0.09 0.02 -0.04 2.09 0.44 1s1mB1 GLU 403 HB3 -2.54 0.03 -0.10 -0.04 1.99 -0.66 1s1mB1 GLU 403 HG2 -0.45 0.11 0.15 -0.04 2.34 2.11 1s1mB1 GLU 403 HG3 -1.16 -0.05 0.05 -0.04 2.34 1.14 1s1mB1 PHE 404 H -0.63 0.37 -0.07 -0.55 8.34 7.46 1s1mB1 PHE 404 HA -0.15 0.21 0.91 -0.75 4.62 4.84 1s1mB1 PHE 404 HB2 -0.87 0.04 0.09 -0.04 3.15 2.37 1s1mB1 PHE 404 HB3 -2.10 -0.00 0.11 -0.04 3.06 1.03 1s1mB1 PHE 404 HD2 -0.07 0.15 0.15 -0.04 7.28 7.47 1s1mB1 PHE 404 HE2 0.01 -0.15 -0.32 -0.04 7.38 6.88 1s1mB1 PHE 404 HZ -0.01 -0.02 -0.08 -0.04 7.32 7.17 1s1mB1 VAL 405 H -0.12 0.35 -0.01 -0.55 8.24 7.92 1s1mB1 VAL 405 HA -0.01 0.25 0.81 -0.75 4.13 4.42 1s1mB1 VAL 405 HB -0.03 -0.06 -0.04 -0.04 2.12 1.95 1s1mB1 VAL 405 HG13 0.01 -0.02 -0.30 -0.04 0.97 0.62 1s1mB1 VAL 405 HG23 -0.05 -0.00 -0.22 -0.04 0.95 0.64 1s1mB1 PRO 406 HA 0.01 -0.01 0.39 -0.51 4.44 4.31 1s1mB1 PRO 406 HB2 0.01 0.03 -0.04 -0.04 2.28 2.24 1s1mB1 PRO 406 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 1s1mB1 PRO 406 HG2 0.01 0.02 0.01 -0.04 2.03 2.03 1s1mB1 PRO 406 HG3 0.00 0.09 -0.01 -0.04 2.03 2.07 1s1mB1 PRO 406 HD2 0.01 0.14 0.05 -0.04 3.68 3.83 1s1mB1 PRO 406 HD3 -0.03 0.17 -0.55 -0.04 3.65 3.20 1s1mB1 ASP 407 H 0.01 0.07 -0.64 -0.55 8.40 7.30 1s1mB1 ASP 407 HA 0.01 0.25 0.96 -0.75 4.63 5.10 1s1mB1 ASP 407 HB2 0.01 0.02 0.02 -0.04 2.71 2.71 1s1mB1 ASP 407 HB3 0.01 0.02 -0.09 -0.04 2.70 2.60 1s1mB1 CYS 408 H 0.02 0.29 -0.10 -0.55 8.50 8.16 1s1mB1 CYS 408 HA 0.01 0.17 0.81 -0.75 4.58 4.81 1s1mB1 CYS 408 HB2 0.04 -0.10 -0.20 -0.04 2.97 2.67 1s1mB1 CYS 408 HB3 0.02 0.06 -0.21 -0.04 2.97 2.80 1s1mB1 LYS 409 H -0.02 0.12 0.04 -0.55 8.42 7.99 1s1mB1 LYS 409 HA -0.12 0.19 0.44 -0.75 4.32 4.08 1s1mB1 LYS 409 HB2 -0.17 0.05 0.10 -0.04 1.87 1.82 1s1mB1 LYS 409 HB3 -0.21 -0.15 0.11 -0.04 1.79 1.50 1s1mB1 LYS 409 HG2 -1.06 -0.06 -0.46 -0.04 1.46 -0.15 1s1mB1 LYS 409 HG3 -0.39 0.29 0.15 -0.04 1.46 1.47 1s1mB1 LYS 409 HD2 -0.29 0.02 0.00 -0.04 1.69 1.39 1s1mB1 LYS 409 HD3 -1.11 -0.11 -0.05 -0.04 1.68 0.37 1s1mB1 LYS 409 HE2 -0.54 -0.10 -0.03 -0.04 2.99 2.27 1s1mB1 LYS 409 HE3 -0.27 0.16 -0.03 -0.04 2.99 2.81 1s1mB1 TYR 410 H 0.06 -0.01 -0.26 -0.55 8.29 7.53 1s1mB1 TYR 410 HA -0.01 0.27 0.65 -0.75 4.56 4.71 1s1mB1 TYR 410 HB2 -0.01 -0.07 -0.04 -0.04 3.06 2.90 1s1mB1 TYR 410 HB3 -0.02 0.02 0.03 -0.04 2.98 2.97 1s1mB1 TYR 410 HD2 -0.01 0.02 -0.12 -0.04 7.15 6.99 1s1mB1 TYR 410 HE2 -0.01 0.03 -0.02 -0.04 6.85 6.81 1s1mB1 PRO 411 HA 0.07 0.28 0.62 -0.51 4.44 4.90 1s1mB1 PRO 411 HB2 0.09 -0.05 0.09 -0.04 2.28 2.37 1s1mB1 PRO 411 HB3 0.06 0.02 -0.02 -0.04 2.02 2.04 1s1mB1 PRO 411 HG2 0.06 0.02 0.03 -0.04 2.03 2.10 1s1mB1 PRO 411 HG3 0.05 0.14 -0.03 -0.04 2.03 2.15 1s1mB1 PRO 411 HD2 0.07 0.05 -0.03 -0.04 3.68 3.73 1s1mB1 PRO 411 HD3 0.02 0.47 -0.67 -0.04 3.65 3.43 1s1mB1 VAL 412 H 0.05 0.33 -0.02 -0.55 8.24 8.04 1s1mB1 VAL 412 HA -0.05 0.07 0.43 -0.75 4.13 3.83 1s1mB1 VAL 412 HB -0.03 0.01 -0.00 -0.04 2.12 2.06 1s1mB1 VAL 412 HG13 0.00 0.02 -0.17 -0.04 0.97 0.78 1s1mB1 VAL 412 HG23 -0.06 -0.00 -0.05 -0.04 0.95 0.79 1s1mB1 VAL 413 H 0.06 0.33 -0.17 -0.55 8.24 7.91 1s1mB1 VAL 413 HA 0.09 0.26 0.96 -0.75 4.13 4.68 1s1mB1 VAL 413 HB 0.11 -0.14 -0.03 -0.04 2.12 2.03 1s1mB1 VAL 413 HG13 0.19 -0.02 -0.32 -0.04 0.97 0.78 1s1mB1 VAL 413 HG23 0.06 -0.01 -0.25 -0.04 0.95 0.71 1s1mB1 ALA 414 H 0.33 0.86 0.18 -0.55 8.40 9.22 1s1mB1 ALA 414 HA 0.67 -0.12 0.32 -0.75 4.34 4.45 1s1mB1 ALA 414 HB3 0.26 0.04 0.08 -0.04 1.41 1.74 1s1mB1 LEU 415 H -0.06 0.11 0.11 -0.55 8.37 7.99 1s1mB1 LEU 415 HA -0.25 0.14 0.46 -0.75 4.35 3.94 1s1mB1 LEU 415 HB2 -0.18 0.02 0.09 -0.04 1.64 1.53 1s1mB1 LEU 415 HB3 -0.29 0.04 0.14 -0.04 1.64 1.49 1s1mB1 LEU 415 HG -0.56 0.01 0.06 -0.04 1.64 1.11 1s1mB1 LEU 415 HD13 -0.33 0.04 -0.00 -0.04 0.93 0.59 1s1mB1 LEU 415 HD23 -1.62 -0.00 -0.15 -0.04 0.89 -0.92 1s1mB1 ILE 416 H -0.37 0.23 0.27 -0.55 8.25 7.83 1s1mB1 ILE 416 HA -2.48 0.12 0.49 -0.75 4.18 1.55 1s1mB1 ILE 416 HB -0.50 -0.02 0.14 -0.04 1.89 1.47 1s1mB1 ILE 416 HG12 -1.73 0.02 0.08 -0.04 1.49 -0.18 1s1mB1 ILE 416 HG13 -0.57 -0.03 0.11 -0.04 1.21 0.68 1s1mB1 ILE 416 HG23 -0.65 0.02 -0.32 -0.04 0.93 -0.06 1s1mB1 ILE 416 HD13 -0.29 0.02 -0.02 -0.04 0.88 0.56 1s1mB1 THR 417 H -0.33 0.03 -0.16 -0.55 8.28 7.27 1s1mB1 THR 417 HA -0.21 0.16 0.55 -0.75 4.39 4.13 1s1mB1 THR 417 HB -0.19 -0.05 0.14 -0.04 4.32 4.18 1s1mB1 THR 417 HG23 -0.10 -0.01 -0.22 -0.04 1.22 0.84 1s1mB1 GLU 418 H -0.15 0.25 -0.65 -0.55 8.60 7.50 1s1mB1 GLU 418 HA 0.02 0.20 0.73 -0.75 4.29 4.48 1s1mB1 GLU 418 HB2 0.12 0.04 -0.04 -0.04 2.09 2.17 1s1mB1 GLU 418 HB3 0.09 0.04 0.13 -0.04 1.99 2.21 1s1mB1 GLU 418 HG2 0.00 0.09 -0.04 -0.04 2.34 2.36 1s1mB1 GLU 418 HG3 -0.06 -0.14 -0.11 -0.04 2.34 1.99 1s1mB1 TRP 419 H -0.01 0.29 -0.33 -0.55 7.97 7.38 1s1mB1 TRP 419 HA 0.01 0.02 0.39 -0.75 4.62 4.29 1s1mB1 TRP 419 HB2 -0.00 0.07 0.18 -0.04 3.23 3.44 1s1mB1 TRP 419 HB3 0.01 -0.11 -0.03 -0.04 3.23 3.06 1s1mB1 TRP 419 HD1 0.01 0.02 -0.26 -0.04 7.22 6.95 1s1mB1 TRP 419 HE1 0.01 0.41 -0.21 -0.04 10.20 10.38 1s1mB1 TRP 419 HE3 0.00 0.03 0.06 -0.04 7.59 7.65 1s1mB1 TRP 419 HZ2 0.01 -0.06 -0.03 -0.04 7.44 7.32 1s1mB1 TRP 419 HZ3 0.00 0.07 0.08 -0.04 7.13 7.24 1s1mB1 TRP 419 HH2 0.00 0.08 0.12 -0.04 7.19 7.35 1s1mB1 ARG 420 H 0.16 0.19 0.30 -0.55 8.46 8.56 1s1mB1 ARG 420 HA 0.09 0.39 1.07 -0.75 4.34 5.14 1s1mB1 ARG 420 HB2 0.04 0.03 -0.00 -0.04 1.90 1.93 1s1mB1 ARG 420 HB3 0.07 0.02 -0.07 -0.04 1.80 1.78 1s1mB1 ARG 420 HG2 0.05 -0.11 -0.17 -0.04 1.67 1.40 1s1mB1 ARG 420 HG3 0.02 0.18 -0.05 -0.04 1.67 1.78 1s1mB1 ARG 420 HD2 0.03 -0.05 0.03 -0.04 3.22 3.18 1s1mB1 ARG 420 HD3 0.06 0.03 0.06 -0.04 3.22 3.33 1s1mB1 ASP 421 H 0.03 0.41 0.00 -0.55 8.40 8.30 1s1mB1 ASP 421 HA 0.02 0.17 0.51 -0.75 4.63 4.59 1s1mB1 ASP 421 HB2 0.02 0.12 0.08 -0.04 2.71 2.89 1s1mB1 ASP 421 HB3 0.00 -0.40 -0.04 -0.04 2.70 2.22 1s1mB1 GLU 422 H 0.01 0.15 0.18 -0.55 8.60 8.39 1s1mB1 GLU 422 HA -0.20 0.55 0.57 -0.75 4.29 4.46 1s1mB1 GLU 422 HB2 -0.47 -0.00 0.05 -0.04 2.09 1.63 1s1mB1 GLU 422 HB3 -0.04 -0.01 0.09 -0.04 1.99 1.99 1s1mB1 GLU 422 HG2 -0.02 -0.20 0.10 -0.04 2.34 2.19 1s1mB1 GLU 422 HG3 -0.02 0.04 -0.04 -0.04 2.34 2.28 1s1mB1 ASN 423 H -0.03 -0.05 -0.14 -0.55 8.53 7.76 1s1mB1 ASN 423 HA -0.05 0.22 0.64 -0.75 4.76 4.82 1s1mB1 ASN 423 HB2 -0.01 -0.09 0.06 -0.04 2.88 2.80 1s1mB1 ASN 423 HB3 -0.01 0.07 0.16 -0.04 2.79 2.97 1s1mB1 ASN 423 HD21 0.00 0.04 -0.00 -0.04 7.03 7.03 1s1mB1 ASN 423 HD22 0.00 -0.02 0.02 -0.04 7.74 7.70 1s1mB1 GLY 424 H -0.03 0.49 -0.89 -0.55 8.43 7.45 1s1mB1 GLY 424 HA2 0.00 0.18 0.29 -0.51 4.01 3.97 1s1mB1 GLY 424 HA3 -0.00 0.07 0.31 -0.51 4.01 3.88 1s1mB1 ASN 425 H 0.01 -0.17 -0.46 -0.55 8.53 7.36 1s1mB1 ASN 425 HA 0.02 0.20 0.51 -0.75 4.76 4.73 1s1mB1 ASN 425 HB2 0.02 -0.10 0.06 -0.04 2.88 2.82 1s1mB1 ASN 425 HB3 0.02 0.04 0.16 -0.04 2.79 2.96 1s1mB1 ASN 425 HD21 0.00 0.04 0.01 -0.04 7.03 7.04 1s1mB1 ASN 425 HD22 0.01 -0.05 0.01 -0.04 7.74 7.67 1s1mB1 VAL 426 H 0.03 0.16 0.21 -0.55 8.24 8.09 1s1mB1 VAL 426 HA 0.08 0.26 0.83 -0.75 4.13 4.54 1s1mB1 VAL 426 HB 0.03 -0.07 -0.00 -0.04 2.12 2.04 1s1mB1 VAL 426 HG13 0.03 -0.06 0.01 -0.04 0.97 0.91 1s1mB1 VAL 426 HG23 0.05 0.12 -0.14 -0.04 0.95 0.93 1s1mB1 GLU 427 H 0.07 0.28 0.19 -0.55 8.60 8.60 1s1mB1 GLU 427 HA 0.06 0.11 0.84 -0.75 4.29 4.54 1s1mB1 GLU 427 HB2 0.07 0.08 0.09 -0.04 2.09 2.28 1s1mB1 GLU 427 HB3 0.06 0.01 -0.02 -0.04 1.99 2.01 1s1mB1 GLU 427 HG2 0.12 -0.01 -0.12 -0.04 2.34 2.29 1s1mB1 GLU 427 HG3 0.23 0.07 -0.01 -0.04 2.34 2.58 1s1mB1 VAL 428 H 0.03 0.12 0.09 -0.55 8.24 7.93 1s1mB1 VAL 428 HA 0.01 0.08 0.14 -0.75 4.13 3.61 1s1mB1 VAL 428 HB 0.01 0.04 0.07 -0.04 2.12 2.20 1s1mB1 VAL 428 HG13 0.01 0.01 0.05 -0.04 0.97 1.01 1s1mB1 VAL 428 HG23 0.03 0.01 0.07 -0.04 0.95 1.02 1s1mB1 THR 438 HA -0.14 -0.02 0.18 -0.75 4.39 3.66 1s1mB1 THR 438 HB -0.18 -0.06 0.03 -0.04 4.32 4.08 1s1mB1 THR 438 HG23 -0.19 -0.02 0.12 -0.04 1.22 1.10 1s1mB1 MET 439 H -0.06 0.20 0.07 -0.55 8.47 8.13 1s1mB1 MET 439 HA -0.06 0.13 0.77 -0.75 4.52 4.60 1s1mB1 MET 439 HB2 -0.03 -0.05 -0.01 -0.04 2.15 2.02 1s1mB1 MET 439 HB3 -0.01 0.02 0.10 -0.04 2.03 2.10 1s1mB1 MET 439 HG2 0.03 -0.01 -0.12 -0.04 2.63 2.49 1s1mB1 MET 439 HG3 0.05 0.05 -0.47 -0.04 2.56 2.15 1s1mB1 MET 439 HE3 0.13 0.02 -0.17 -0.04 2.10 2.03 1s1mB1 ARG 440 H -0.10 0.96 0.34 -0.55 8.46 9.10 1s1mB1 ARG 440 HA -0.00 0.14 0.77 -0.75 4.34 4.49 1s1mB1 ARG 440 HB2 -0.20 -0.00 0.13 -0.04 1.90 1.79 1s1mB1 ARG 440 HB3 -0.09 -0.03 -0.04 -0.04 1.80 1.59 1s1mB1 ARG 440 HG2 -0.09 0.05 -0.10 -0.04 1.67 1.49 1s1mB1 ARG 440 HG3 -0.19 0.07 -0.12 -0.04 1.67 1.39 1s1mB1 ARG 440 HD2 -0.17 0.01 -0.07 -0.04 3.22 2.95 1s1mB1 ARG 440 HD3 -0.10 0.00 -0.07 -0.04 3.22 3.02 1s1mB1 LEU 441 H 0.08 0.32 0.13 -0.55 8.37 8.35 1s1mB1 LEU 441 HA 0.19 0.42 0.93 -0.75 4.35 5.13 1s1mB1 LEU 441 HB2 0.07 0.02 0.09 -0.04 1.64 1.77 1s1mB1 LEU 441 HB3 0.07 0.03 -0.05 -0.04 1.64 1.64 1s1mB1 LEU 441 HG 0.09 -0.11 -0.44 -0.04 1.64 1.15 1s1mB1 LEU 441 HD13 0.04 0.03 -0.03 -0.04 0.93 0.94 1s1mB1 LEU 441 HD23 0.10 0.03 0.04 -0.04 0.89 1.02 1s1mB1 GLY 442 H 0.16 0.41 0.25 -0.55 8.43 8.70 1s1mB1 GLY 442 HA2 0.07 0.10 0.38 -0.51 4.01 4.05 1s1mB1 GLY 442 HA3 0.09 0.28 0.93 -0.51 4.01 4.80 1s1mB1 ALA 443 H 0.07 0.97 0.46 -0.55 8.40 9.36 1s1mB1 ALA 443 HA 0.06 0.09 0.34 -0.75 4.34 4.08 1s1mB1 ALA 443 HB3 0.05 -0.04 0.06 -0.04 1.41 1.44 1s1mB1 GLN 444 H 0.05 0.78 0.39 -0.55 8.47 9.14 1s1mB1 GLN 444 HA 0.08 0.10 0.84 -0.75 4.36 4.63 1s1mB1 GLN 444 HB2 0.21 0.10 -0.27 -0.04 2.15 2.14 1s1mB1 GLN 444 HB3 0.41 -0.08 -0.05 -0.04 2.02 2.26 1s1mB1 GLN 444 HG2 0.13 0.28 -0.16 -0.04 2.40 2.61 1s1mB1 GLN 444 HG3 0.09 -0.07 0.09 -0.04 2.39 2.45 1s1mB1 GLN 444 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.89 1s1mB1 GLN 444 HE22 0.05 -0.01 -0.02 -0.04 7.69 7.67 1s1mB1 GLN 445 H 0.05 0.12 0.15 -0.55 8.47 8.24 1s1mB1 GLN 445 HA -0.01 0.23 0.62 -0.75 4.36 4.45 1s1mB1 GLN 445 HB2 0.02 -0.01 0.15 -0.04 2.15 2.27 1s1mB1 GLN 445 HB3 0.02 -0.05 -0.02 -0.04 2.02 1.93 1s1mB1 GLN 445 HG2 -0.00 -0.01 0.00 -0.04 2.40 2.35 1s1mB1 GLN 445 HG3 0.00 0.03 -0.02 -0.04 2.39 2.35 1s1mB1 GLN 445 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 1s1mB1 GLN 445 HE22 0.01 -0.03 -0.08 -0.04 7.69 7.55 1s1mB1 CYS 446 H -0.03 0.56 0.40 -0.55 8.50 8.88 1s1mB1 CYS 446 HA 0.04 0.08 0.85 -0.75 4.58 4.80 1s1mB1 CYS 446 HB2 0.12 0.05 -0.07 -0.04 2.97 3.02 1s1mB1 CYS 446 HB3 -0.04 -0.02 -0.17 -0.04 2.97 2.70 1s1mB1 GLN 447 H 0.02 0.51 0.36 -0.55 8.47 8.82 1s1mB1 GLN 447 HA -0.01 0.20 0.84 -0.75 4.36 4.63 1s1mB1 GLN 447 HB2 0.01 -0.08 0.13 -0.04 2.15 2.18 1s1mB1 GLN 447 HB3 0.01 0.08 0.08 -0.04 2.02 2.14 1s1mB1 GLN 447 HG2 0.01 0.03 0.00 -0.04 2.40 2.41 1s1mB1 GLN 447 HG3 0.01 -0.02 -0.11 -0.04 2.39 2.23 1s1mB1 GLN 447 HE21 0.03 -0.31 0.17 -0.04 6.97 6.82 1s1mB1 GLN 447 HE22 0.02 0.13 -0.02 -0.04 7.69 7.78 1s1mB1 LEU 448 H -0.02 0.90 0.45 -0.55 8.37 9.15 1s1mB1 LEU 448 HA -0.01 0.05 0.99 -0.75 4.35 4.62 1s1mB1 LEU 448 HB2 -0.01 0.09 0.11 -0.04 1.64 1.78 1s1mB1 LEU 448 HB3 -0.01 -0.09 -0.02 -0.04 1.64 1.48 1s1mB1 LEU 448 HG -0.11 0.08 -0.12 -0.04 1.64 1.45 1s1mB1 LEU 448 HD13 -0.14 0.08 -0.25 -0.04 0.93 0.59 1s1mB1 LEU 448 HD23 -0.12 -0.06 -0.22 -0.04 0.89 0.45 1s1mB1 VAL 449 H -0.00 0.93 0.36 -0.55 8.24 8.98 1s1mB1 VAL 449 HA -0.00 -0.01 0.45 -0.75 4.13 3.82 1s1mB1 VAL 449 HB -0.01 -0.10 0.26 -0.04 2.12 2.23 1s1mB1 VAL 449 HG13 -0.01 0.08 -0.14 -0.04 0.97 0.86 1s1mB1 VAL 449 HG23 -0.01 0.15 -0.25 -0.04 0.95 0.80 1s1mB1 ASP 450 H 0.00 0.10 0.19 -0.55 8.40 8.14 1s1mB1 ASP 450 HA 0.01 0.01 0.32 -0.75 4.63 4.21 1s1mB1 ASP 450 HB2 0.00 -0.02 0.14 -0.04 2.71 2.79 1s1mB1 ASP 450 HB3 0.00 0.04 -0.03 -0.04 2.70 2.67 1s1mB1 ASP 451 H 0.01 0.10 0.16 -0.55 8.40 8.13 1s1mB1 ASP 451 HA 0.01 0.01 0.34 -0.75 4.63 4.24 1s1mB1 ASP 451 HB2 -0.00 0.24 -0.30 -0.04 2.71 2.61 1s1mB1 ASP 451 HB3 -0.00 -0.01 0.18 -0.04 2.70 2.83 1s1mB1 SER 452 H 0.01 0.32 -0.13 -0.55 8.46 8.12 1s1mB1 SER 452 HA -0.02 0.30 1.00 -0.75 4.49 5.02 1s1mB1 SER 452 HB2 -0.02 -0.21 0.11 -0.04 3.95 3.78 1s1mB1 SER 452 HB3 -0.02 0.13 0.06 -0.04 3.93 4.07 1s1mB1 LEU 453 H -0.05 0.22 0.11 -0.55 8.37 8.10 1s1mB1 LEU 453 HA -0.00 0.17 0.41 -0.75 4.35 4.17 1s1mB1 LEU 453 HB2 -0.13 0.15 0.10 -0.04 1.64 1.73 1s1mB1 LEU 453 HB3 -0.16 -0.11 0.12 -0.04 1.64 1.45 1s1mB1 LEU 453 HG -0.16 -0.08 -0.20 -0.04 1.64 1.16 1s1mB1 LEU 453 HD13 0.07 0.01 0.04 -0.04 0.93 1.00 1s1mB1 LEU 453 HD23 -0.75 0.04 -0.05 -0.04 0.89 0.10 1s1mB1 VAL 454 H -0.00 0.14 -0.09 -0.55 8.24 7.73 1s1mB1 VAL 454 HA 0.20 0.06 0.27 -0.75 4.13 3.90 1s1mB1 VAL 454 HB 0.38 0.02 -0.07 -0.04 2.12 2.41 1s1mB1 VAL 454 HG13 0.09 0.01 -0.06 -0.04 0.97 0.96 1s1mB1 VAL 454 HG23 0.04 0.01 -0.17 -0.04 0.95 0.78 1s1mB1 ARG 455 H 0.05 0.11 -0.64 -0.55 8.46 7.43 1s1mB1 ARG 455 HA 0.08 0.15 0.34 -0.75 4.34 4.15 1s1mB1 ARG 455 HB2 0.02 -0.00 -0.15 -0.04 1.90 1.73 1s1mB1 ARG 455 HB3 0.03 0.06 0.02 -0.04 1.80 1.87 1s1mB1 ARG 455 HG2 0.02 -0.08 -0.21 -0.04 1.67 1.36 1s1mB1 ARG 455 HG3 0.03 0.01 -0.25 -0.04 1.67 1.42 1s1mB1 ARG 455 HD2 0.05 -0.05 -0.03 -0.04 3.22 3.15 1s1mB1 ARG 455 HD3 0.02 0.10 -0.07 -0.04 3.22 3.22 1s1mB1 GLN 456 H 0.07 0.34 -0.41 -0.55 8.47 7.92 1s1mB1 GLN 456 HA 0.06 0.07 0.52 -0.75 4.36 4.25 1s1mB1 GLN 456 HB2 0.05 0.03 0.08 -0.04 2.15 2.27 1s1mB1 GLN 456 HB3 0.07 0.10 0.19 -0.04 2.02 2.33 1s1mB1 GLN 456 HG2 0.06 0.02 -0.14 -0.04 2.40 2.30 1s1mB1 GLN 456 HG3 0.04 -0.03 0.01 -0.04 2.39 2.36 1s1mB1 GLN 456 HE21 0.04 0.01 -0.04 -0.04 6.97 6.94 1s1mB1 GLN 456 HE22 0.03 -0.03 -0.04 -0.04 7.69 7.61 1s1mB1 LEU 457 H 0.11 0.56 0.11 -0.55 8.37 8.60 1s1mB1 LEU 457 HA 0.07 0.07 0.32 -0.75 4.35 4.05 1s1mB1 LEU 457 HB2 0.14 -0.09 0.04 -0.04 1.64 1.68 1s1mB1 LEU 457 HB3 0.01 -0.03 -0.20 -0.04 1.64 1.37 1s1mB1 LEU 457 HG 0.16 0.07 -0.20 -0.04 1.64 1.62 1s1mB1 LEU 457 HD13 0.44 -0.00 -0.09 -0.04 0.93 1.24 1s1mB1 LEU 457 HD23 0.20 0.01 -0.02 -0.04 0.89 1.03 1s1mB1 TYR 458 H 0.27 0.73 -0.20 -0.55 8.29 8.54 1s1mB1 TYR 458 HA 0.01 0.01 0.43 -0.75 4.56 4.25 1s1mB1 TYR 458 HB2 0.02 0.19 0.02 -0.04 3.06 3.25 1s1mB1 TYR 458 HB3 -0.00 0.00 -0.10 -0.04 2.98 2.84 1s1mB1 TYR 458 HD2 0.01 0.11 -0.03 -0.04 7.15 7.20 1s1mB1 TYR 458 HE2 0.05 -0.03 -0.09 -0.04 6.85 6.74 1s1mB1 ASN 459 H 0.11 0.13 -0.72 -0.55 8.53 7.50 1s1mB1 ASN 459 HA 0.06 0.05 0.35 -0.75 4.76 4.46 1s1mB1 ASN 459 HB2 0.04 0.12 -0.12 -0.04 2.88 2.87 1s1mB1 ASN 459 HB3 0.03 0.03 0.12 -0.04 2.79 2.93 1s1mB1 ASN 459 HD21 0.02 -0.08 0.05 -0.04 7.03 6.98 1s1mB1 ASN 459 HD22 0.02 0.01 0.12 -0.04 7.74 7.85 1s1mB1 ALA 460 H 0.09 0.31 -0.17 -0.55 8.40 8.08 1s1mB1 ALA 460 HA 0.03 0.05 0.43 -0.75 4.34 4.10 1s1mB1 ALA 460 HB3 0.04 0.01 0.02 -0.04 1.41 1.44 1s1mB1 PRO 461 HA 0.01 0.10 0.54 -0.51 4.44 4.58 1s1mB1 PRO 461 HB2 0.00 -0.01 0.01 -0.04 2.28 2.24 1s1mB1 PRO 461 HB3 0.01 0.03 0.13 -0.04 2.02 2.15 1s1mB1 PRO 461 HG2 0.00 0.02 0.13 -0.04 2.03 2.14 1s1mB1 PRO 461 HG3 0.01 0.06 0.11 -0.04 2.03 2.16 1s1mB1 PRO 461 HD2 0.01 0.17 0.26 -0.04 3.68 4.09 1s1mB1 PRO 461 HD3 0.02 0.19 0.21 -0.04 3.65 4.02 1s1mB1 THR 462 H -0.01 0.19 0.03 -0.55 8.28 7.94 1s1mB1 THR 462 HA -0.04 0.27 1.11 -0.75 4.39 4.99 1s1mB1 THR 462 HB -0.01 -0.00 0.07 -0.04 4.32 4.34 1s1mB1 THR 462 HG23 -0.02 -0.02 -0.33 -0.04 1.22 0.81 1s1mB1 ILE 463 H -0.09 0.63 0.39 -0.55 8.25 8.63 1s1mB1 ILE 463 HA -0.06 0.23 0.86 -0.75 4.18 4.46 1s1mB1 ILE 463 HB -0.22 -0.01 -0.00 -0.04 1.89 1.62 1s1mB1 ILE 463 HG12 -0.26 0.12 -0.04 -0.04 1.49 1.27 1s1mB1 ILE 463 HG13 -0.32 -0.04 -0.54 -0.04 1.21 0.27 1s1mB1 ILE 463 HG23 -0.39 0.03 -0.38 -0.04 0.93 0.14 1s1mB1 ILE 463 HD13 -0.78 -0.02 -0.21 -0.04 0.88 -0.17 1s1mB1 VAL 464 H -0.07 0.28 0.10 -0.55 8.24 8.00 1s1mB1 VAL 464 HA -0.07 0.26 0.90 -0.75 4.13 4.47 1s1mB1 VAL 464 HB -0.01 0.03 0.07 -0.04 2.12 2.17 1s1mB1 VAL 464 HG13 0.01 -0.02 -0.28 -0.04 0.97 0.63 1s1mB1 VAL 464 HG23 -0.01 -0.01 -0.23 -0.04 0.95 0.67 1s1mB1 GLU 465 H -0.16 0.62 0.20 -0.55 8.60 8.71 1s1mB1 GLU 465 HA -0.13 0.27 0.84 -0.75 4.29 4.52 1s1mB1 GLU 465 HB2 -1.18 -0.01 -0.11 -0.04 2.09 0.76 1s1mB1 GLU 465 HB3 -0.54 -0.11 -0.04 -0.04 1.99 1.26 1s1mB1 GLU 465 HG2 -0.40 0.01 -0.70 -0.04 2.34 1.21 1s1mB1 GLU 465 HG3 -1.32 -0.05 -0.22 -0.04 2.34 0.72 1s1mB1 ARG 466 H -0.00 0.16 0.02 -0.55 8.46 8.08 1s1mB1 ARG 466 HA 0.06 0.42 0.69 -0.75 4.34 4.76 1s1mB1 ARG 466 HB2 0.21 -0.03 0.02 -0.04 1.90 2.06 1s1mB1 ARG 466 HB3 0.14 0.03 -0.18 -0.04 1.80 1.75 1s1mB1 ARG 466 HG2 0.06 0.01 -0.32 -0.04 1.67 1.38 1s1mB1 ARG 466 HG3 0.06 -0.05 -0.31 -0.04 1.67 1.34 1s1mB1 ARG 466 HD2 0.06 -0.01 -0.09 -0.04 3.22 3.14 1s1mB1 ARG 466 HD3 -0.06 0.06 -0.44 -0.04 3.22 2.73 1s1mB1 HIS 467 H 0.25 0.75 0.17 -0.55 8.41 9.04 1s1mB1 HIS 467 HA 0.31 0.06 0.89 -0.75 4.63 5.14 1s1mB1 HIS 467 HB2 0.21 0.05 -0.33 -0.04 3.26 3.15 1s1mB1 HIS 467 HB3 0.40 0.06 -0.22 -0.04 3.20 3.40 1s1mB1 HIS 467 HD2 -0.08 -0.01 -0.24 -0.04 6.97 6.60 1s1mB1 HIS 467 HE1 0.18 0.07 -0.17 -0.04 7.75 7.79 1s1mB1 ARG 468 H 0.49 0.10 -0.02 -0.55 8.46 8.48 1s1mB1 ARG 468 HA 0.28 0.23 0.74 -0.75 4.34 4.84 1s1mB1 ARG 468 HB2 0.17 0.09 -0.16 -0.04 1.90 1.95 1s1mB1 ARG 468 HB3 0.21 -0.09 0.09 -0.04 1.80 1.97 1s1mB1 ARG 468 HG2 0.30 -0.09 0.06 -0.04 1.67 1.90 1s1mB1 ARG 468 HG3 0.29 0.02 -0.04 -0.04 1.67 1.90 1s1mB1 ARG 468 HD2 0.12 0.07 0.02 -0.04 3.22 3.40 1s1mB1 ARG 468 HD3 0.09 0.01 -0.06 -0.04 3.22 3.22 1s1mB1 HIS 469 H 0.38 0.68 0.27 -0.55 8.41 9.19 1s1mB1 HIS 469 HA 0.33 0.06 0.56 -0.75 4.63 4.83 1s1mB1 HIS 469 HB2 0.26 -0.13 0.13 -0.04 3.26 3.49 1s1mB1 HIS 469 HB3 0.28 0.10 -0.14 -0.04 3.20 3.40 1s1mB1 HIS 469 HD2 0.16 0.18 -0.19 -0.04 6.97 7.08 1s1mB1 HIS 469 HE1 -0.26 0.03 -0.13 -0.04 7.75 7.35 1s1mB1 ARG 470 H 0.27 -0.02 0.21 -0.55 8.46 8.36 1s1mB1 ARG 470 HA -0.18 0.54 0.95 -0.75 4.34 4.89 1s1mB1 ARG 470 HB2 0.06 -0.05 0.04 -0.04 1.90 1.91 1s1mB1 ARG 470 HB3 -0.17 -0.06 -0.05 -0.04 1.80 1.48 1s1mB1 ARG 470 HG2 -0.24 -0.06 -0.08 -0.04 1.67 1.25 1s1mB1 ARG 470 HG3 -0.13 0.23 -0.37 -0.04 1.67 1.36 1s1mB1 ARG 470 HD2 -0.08 0.04 -0.11 -0.04 3.22 3.02 1s1mB1 ARG 470 HD3 -0.04 -0.02 -0.11 -0.04 3.22 3.01 1s1mB1 TYR 471 H 0.39 -0.02 0.14 -0.55 8.29 8.25 1s1mB1 TYR 471 HA 0.08 0.05 0.54 -0.75 4.56 4.47 1s1mB1 TYR 471 HB2 0.13 -0.02 0.10 -0.04 3.06 3.23 1s1mB1 TYR 471 HB3 0.10 0.04 -0.18 -0.04 2.98 2.90 1s1mB1 TYR 471 HD2 0.06 -0.06 0.04 -0.04 7.15 7.15 1s1mB1 TYR 471 HE2 -0.03 0.07 -0.05 -0.04 6.85 6.79 1s1mB1 GLU 472 H 0.22 0.21 -0.03 -0.55 8.60 8.45 1s1mB1 GLU 472 HA 0.29 0.17 0.76 -0.75 4.29 4.76 1s1mB1 GLU 472 HB2 0.52 0.05 0.03 -0.04 2.09 2.65 1s1mB1 GLU 472 HB3 0.37 -0.02 0.14 -0.04 1.99 2.44 1s1mB1 GLU 472 HG2 -0.01 0.08 -0.22 -0.04 2.34 2.15 1s1mB1 GLU 472 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 1s1mB1 VAL 473 H 0.20 0.14 0.17 -0.55 8.24 8.20 1s1mB1 VAL 473 HA 0.01 0.11 0.62 -0.75 4.13 4.12 1s1mB1 VAL 473 HB 0.02 -0.10 0.18 -0.04 2.12 2.18 1s1mB1 VAL 473 HG13 -0.12 0.01 -0.19 -0.04 0.97 0.63 1s1mB1 VAL 473 HG23 0.03 0.00 -0.05 -0.04 0.95 0.89 1s1mB1 ASN 474 H -0.23 0.99 0.40 -0.55 8.53 9.14 1s1mB1 ASN 474 HA -2.20 0.06 0.54 -0.75 4.76 2.42 1s1mB1 ASN 474 HB2 -0.29 0.10 -0.10 -0.04 2.88 2.54 1s1mB1 ASN 474 HB3 -0.30 -0.09 0.23 -0.04 2.79 2.59 1s1mB1 ASN 474 HD21 -0.02 0.18 0.09 -0.04 7.03 7.25 1s1mB1 ASN 474 HD22 -0.06 0.50 0.06 -0.04 7.74 8.21 1s1mB1 ASN 475 H -2.51 0.29 0.25 -0.55 8.53 6.02 1s1mB1 ASN 475 HA -0.36 0.03 0.32 -0.75 4.76 4.00 1s1mB1 ASN 475 HB2 -0.26 0.01 0.12 -0.04 2.88 2.71 1s1mB1 ASN 475 HB3 -0.09 -0.01 0.07 -0.04 2.79 2.72 1s1mB1 ASN 475 HD21 0.27 0.40 0.14 -0.04 7.03 7.80 1s1mB1 ASN 475 HD22 0.35 -0.08 0.06 -0.04 7.74 8.04 1s1mB1 MET 476 H -0.52 0.08 -0.45 -0.55 8.47 7.03 1s1mB1 MET 476 HA -0.06 0.08 0.34 -0.75 4.52 4.13 1s1mB1 MET 476 HB2 -0.10 0.04 -0.12 -0.04 2.15 1.92 1s1mB1 MET 476 HB3 -0.01 0.01 -0.24 -0.04 2.03 1.75 1s1mB1 MET 476 HG2 0.06 -0.02 -0.15 -0.04 2.63 2.47 1s1mB1 MET 476 HG3 0.15 -0.05 -0.14 -0.04 2.56 2.48 1s1mB1 MET 476 HE3 0.04 0.07 -0.45 -0.04 2.10 1.72 1s1mB1 LEU 477 H -0.22 0.49 -0.27 -0.55 8.37 7.83 1s1mB1 LEU 477 HA -0.03 0.21 1.02 -0.75 4.35 4.79 1s1mB1 LEU 477 HB2 -0.08 0.08 0.02 -0.04 1.64 1.62 1s1mB1 LEU 477 HB3 -0.03 -0.06 0.13 -0.04 1.64 1.65 1s1mB1 LEU 477 HG 0.00 -0.01 -0.39 -0.04 1.64 1.20 1s1mB1 LEU 477 HD13 0.04 0.03 -0.24 -0.04 0.93 0.72 1s1mB1 LEU 477 HD23 0.21 -0.03 -0.01 -0.04 0.89 1.03 1s1mB1 LEU 478 H -0.13 0.36 -0.39 -0.55 8.37 7.67 1s1mB1 LEU 478 HA -0.09 0.08 0.34 -0.75 4.35 3.92 1s1mB1 LEU 478 HB2 -0.16 0.05 0.09 -0.04 1.64 1.57 1s1mB1 LEU 478 HB3 -0.09 -0.00 0.14 -0.04 1.64 1.65 1s1mB1 LEU 478 HG -0.06 -0.01 -0.22 -0.04 1.64 1.31 1s1mB1 LEU 478 HD13 -0.09 -0.01 -0.09 -0.04 0.93 0.70 1s1mB1 LEU 478 HD23 -0.08 -0.00 -0.06 -0.04 0.89 0.72 1s1mB1 LYS 479 H -0.05 0.24 0.05 -0.55 8.42 8.10 1s1mB1 LYS 479 HA -0.03 0.05 0.43 -0.75 4.32 4.02 1s1mB1 LYS 479 HB2 -0.02 0.02 0.05 -0.04 1.87 1.88 1s1mB1 LYS 479 HB3 -0.02 0.05 0.08 -0.04 1.79 1.86 1s1mB1 LYS 479 HG2 -0.03 -0.05 0.09 -0.04 1.46 1.43 1s1mB1 LYS 479 HG3 -0.02 0.04 0.08 -0.04 1.46 1.52 1s1mB1 LYS 479 HD2 -0.01 0.02 0.02 -0.04 1.69 1.69 1s1mB1 LYS 479 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 1s1mB1 LYS 479 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 1s1mB1 LYS 479 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 1s1mB1 GLN 480 H -0.03 0.05 -0.56 -0.55 8.47 7.37 1s1mB1 GLN 480 HA -0.03 0.03 0.26 -0.75 4.36 3.88 1s1mB1 GLN 480 HB2 -0.02 -0.08 -0.03 -0.04 2.15 1.97 1s1mB1 GLN 480 HB3 -0.06 0.23 0.01 -0.04 2.02 2.16 1s1mB1 GLN 480 HG2 -0.07 -0.02 0.01 -0.04 2.40 2.27 1s1mB1 GLN 480 HG3 -0.02 0.00 0.04 -0.04 2.39 2.38 1s1mB1 GLN 480 HE21 0.11 -0.08 0.05 -0.04 6.97 7.02 1s1mB1 GLN 480 HE22 0.02 0.03 0.05 -0.04 7.69 7.74 1s1mB1 ILE 481 H -0.04 0.39 -0.09 -0.55 8.25 7.95 1s1mB1 ILE 481 HA 0.01 0.12 0.60 -0.75 4.18 4.16 1s1mB1 ILE 481 HB -0.02 -0.04 -0.01 -0.04 1.89 1.77 1s1mB1 ILE 481 HG12 -0.06 -0.02 0.09 -0.04 1.49 1.46 1s1mB1 ILE 481 HG13 -0.06 -0.05 0.05 -0.04 1.21 1.11 1s1mB1 ILE 481 HG23 0.14 0.01 -0.04 -0.04 0.93 1.00 1s1mB1 ILE 481 HD13 -0.07 -0.03 -0.01 -0.04 0.88 0.73 1s1mB1 GLU 482 H -0.03 0.55 -0.00 -0.55 8.60 8.57 1s1mB1 GLU 482 HA -0.04 0.20 0.33 -0.75 4.29 4.03 1s1mB1 GLU 482 HB2 -0.02 0.01 0.28 -0.04 2.09 2.32 1s1mB1 GLU 482 HB3 -0.03 0.03 0.03 -0.04 1.99 1.98 1s1mB1 GLU 482 HG2 -0.05 -0.02 -0.07 -0.04 2.34 2.16 1s1mB1 GLU 482 HG3 -0.05 0.03 -0.31 -0.04 2.34 1.97 1s1mB1 ASP 483 H -0.01 0.59 0.04 -0.55 8.40 8.47 1s1mB1 ASP 483 HA -0.00 0.00 0.32 -0.75 4.63 4.20 1s1mB1 ASP 483 HB2 -0.01 0.06 0.01 -0.04 2.71 2.73 1s1mB1 ASP 483 HB3 -0.01 -0.03 0.12 -0.04 2.70 2.73 1s1mB1 ALA 484 H 0.05 0.22 -1.25 -0.55 8.40 6.87 1s1mB1 ALA 484 HA -0.02 0.06 0.67 -0.75 4.34 4.29 1s1mB1 ALA 484 HB3 -0.02 0.11 0.11 -0.04 1.41 1.57 1s1mB1 GLY 485 H 0.07 0.93 0.01 -0.55 8.43 8.90 1s1mB1 GLY 485 HA2 0.04 -0.10 0.33 -0.51 4.01 3.78 1s1mB1 GLY 485 HA3 0.14 0.12 0.87 -0.51 4.01 4.63 1s1mB1 LEU 486 H 0.18 0.19 -0.13 -0.55 8.37 8.07 1s1mB1 LEU 486 HA -0.44 0.01 0.41 -0.75 4.35 3.57 1s1mB1 LEU 486 HB2 -1.50 0.03 -0.02 -0.04 1.64 0.11 1s1mB1 LEU 486 HB3 -0.25 0.03 -0.19 -0.04 1.64 1.18 1s1mB1 LEU 486 HG -0.25 0.02 -0.26 -0.04 1.64 1.10 1s1mB1 LEU 486 HD13 -0.51 0.00 -0.18 -0.04 0.93 0.20 1s1mB1 LEU 486 HD23 -0.19 -0.03 -0.20 -0.04 0.89 0.42 1s1mB1 ARG 487 H -0.21 0.47 0.35 -0.55 8.46 8.52 1s1mB1 ARG 487 HA -0.08 0.16 1.13 -0.75 4.34 4.80 1s1mB1 ARG 487 HB2 -0.06 0.05 0.05 -0.04 1.90 1.90 1s1mB1 ARG 487 HB3 -0.09 0.11 0.04 -0.04 1.80 1.82 1s1mB1 ARG 487 HG2 -0.07 -0.20 -0.63 -0.04 1.67 0.73 1s1mB1 ARG 487 HG3 -0.05 0.06 -0.18 -0.04 1.67 1.47 1s1mB1 ARG 487 HD2 -0.06 0.10 -0.05 -0.04 3.22 3.17 1s1mB1 ARG 487 HD3 -0.07 -0.17 -0.09 -0.04 3.22 2.85 1s1mB1 VAL 488 H -0.06 0.22 0.15 -0.55 8.24 8.00 1s1mB1 VAL 488 HA -0.06 0.09 0.88 -0.75 4.13 4.29 1s1mB1 VAL 488 HB -0.03 0.03 0.16 -0.04 2.12 2.23 1s1mB1 VAL 488 HG13 -0.01 -0.00 -0.18 -0.04 0.97 0.73 1s1mB1 VAL 488 HG23 -0.05 0.00 -0.05 -0.04 0.95 0.81 1s1mB1 ALA 489 H -0.04 0.54 0.41 -0.55 8.40 8.76 1s1mB1 ALA 489 HA -0.03 0.16 0.65 -0.75 4.34 4.37 1s1mB1 ALA 489 HB3 -0.04 -0.03 -0.11 -0.04 1.41 1.18 1s1mB1 GLY 490 H -0.01 0.40 0.31 -0.55 8.43 8.58 1s1mB1 GLY 490 HA2 0.01 0.28 0.80 -0.51 4.01 4.59 1s1mB1 GLY 490 HA3 0.03 -0.00 0.34 -0.51 4.01 3.86 1s1mB1 ARG 491 H 0.03 0.81 0.37 -0.55 8.46 9.12 1s1mB1 ARG 491 HA 0.06 0.16 1.05 -0.75 4.34 4.86 1s1mB1 ARG 491 HB2 0.03 0.03 -0.06 -0.04 1.90 1.86 1s1mB1 ARG 491 HB3 0.04 -0.09 -0.15 -0.04 1.80 1.56 1s1mB1 ARG 491 HG2 0.04 0.07 -0.38 -0.04 1.67 1.36 1s1mB1 ARG 491 HG3 0.02 -0.05 -0.38 -0.04 1.67 1.23 1s1mB1 ARG 491 HD2 0.02 -0.01 -0.14 -0.04 3.22 3.04 1s1mB1 ARG 491 HD3 0.03 0.05 -0.15 -0.04 3.22 3.11 1s1mB1 SER 492 H 0.07 0.57 0.18 -0.55 8.46 8.74 1s1mB1 SER 492 HA 0.06 0.10 1.02 -0.75 4.49 4.91 1s1mB1 SER 492 HB2 0.13 -0.04 -0.06 -0.04 3.95 3.94 1s1mB1 SER 492 HB3 0.08 -0.07 0.21 -0.04 3.93 4.10 1s1mB1 GLY 493 H 0.04 0.14 0.08 -0.55 8.43 8.15 1s1mB1 GLY 493 HA2 0.03 -0.00 0.36 -0.51 4.01 3.89 1s1mB1 GLY 493 HA3 0.03 0.12 0.32 -0.51 4.01 3.97 1s1mB1 ASP 494 H 0.02 0.19 0.13 -0.55 8.40 8.19 1s1mB1 ASP 494 HA 0.01 0.07 0.40 -0.75 4.63 4.36 1s1mB1 ASP 494 HB2 0.00 0.01 0.07 -0.04 2.71 2.75 1s1mB1 ASP 494 HB3 0.01 0.08 0.05 -0.04 2.70 2.80 1s1mB1 ASP 495 H 0.04 0.20 -0.26 -0.55 8.40 7.83 1s1mB1 ASP 495 HA 0.05 0.13 0.55 -0.75 4.63 4.61 1s1mB1 ASP 495 HB2 0.01 -0.01 -0.20 -0.04 2.71 2.47 1s1mB1 ASP 495 HB3 0.08 -0.00 -0.17 -0.04 2.70 2.56 1s1mB1 GLN 496 H 0.05 -0.14 -0.15 -0.55 8.47 7.68 1s1mB1 GLN 496 HA 0.05 -0.02 0.02 -0.75 4.36 3.66 1s1mB1 GLN 496 HB2 0.05 -0.02 -0.29 -0.04 2.15 1.85 1s1mB1 GLN 496 HB3 0.05 0.06 0.04 -0.04 2.02 2.14 1s1mB1 GLN 496 HG2 0.03 0.04 -0.07 -0.04 2.40 2.36 1s1mB1 GLN 496 HG3 0.03 0.03 -0.09 -0.04 2.39 2.32 1s1mB1 GLN 496 HE21 0.03 -0.09 -0.10 -0.04 6.97 6.77 1s1mB1 GLN 496 HE22 0.03 0.03 -0.20 -0.04 7.69 7.52 1s1mB1 LEU 497 H 0.08 0.64 0.08 -0.55 8.37 8.62 1s1mB1 LEU 497 HA 0.18 0.25 0.96 -0.75 4.35 4.98 1s1mB1 LEU 497 HB2 0.10 0.00 0.07 -0.04 1.64 1.77 1s1mB1 LEU 497 HB3 0.17 -0.03 0.06 -0.04 1.64 1.81 1s1mB1 LEU 497 HG 0.13 0.01 -0.27 -0.04 1.64 1.46 1s1mB1 LEU 497 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1s1mB1 LEU 497 HD23 0.28 -0.01 0.05 -0.04 0.89 1.17 1s1mB1 VAL 498 H 0.10 0.15 0.19 -0.55 8.24 8.13 1s1mB1 VAL 498 HA 0.04 0.11 0.69 -0.75 4.13 4.21 1s1mB1 VAL 498 HB 0.02 -0.05 0.16 -0.04 2.12 2.20 1s1mB1 VAL 498 HG13 -0.01 0.00 -0.24 -0.04 0.97 0.67 1s1mB1 VAL 498 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.90 1s1mB1 GLU 499 H 0.05 0.66 0.46 -0.55 8.60 9.22 1s1mB1 GLU 499 HA 0.05 0.13 1.00 -0.75 4.29 4.72 1s1mB1 GLU 499 HB2 0.15 0.03 -0.23 -0.04 2.09 2.00 1s1mB1 GLU 499 HB3 0.27 -0.13 -0.06 -0.04 1.99 2.03 1s1mB1 GLU 499 HG2 0.13 0.11 -0.31 -0.04 2.34 2.23 1s1mB1 GLU 499 HG3 0.20 0.07 -0.34 -0.04 2.34 2.23 1s1mB1 ILE 500 H -0.00 0.47 0.37 -0.55 8.25 8.53 1s1mB1 ILE 500 HA -0.14 0.44 1.27 -0.75 4.18 5.00 1s1mB1 ILE 500 HB -0.00 -0.14 0.02 -0.04 1.89 1.73 1s1mB1 ILE 500 HG12 -0.01 0.02 -0.12 -0.04 1.49 1.34 1s1mB1 ILE 500 HG13 0.04 -0.14 -0.63 -0.04 1.21 0.44 1s1mB1 ILE 500 HG23 -0.05 0.02 -0.10 -0.04 0.93 0.76 1s1mB1 ILE 500 HD13 0.14 0.00 -0.20 -0.04 0.88 0.78 1s1mB1 ILE 501 H -0.09 0.69 0.41 -0.55 8.25 8.71 1s1mB1 ILE 501 HA -0.07 0.15 1.22 -0.75 4.18 4.72 1s1mB1 ILE 501 HB -0.11 0.10 0.00 -0.04 1.89 1.84 1s1mB1 ILE 501 HG12 -0.06 -0.04 -0.01 -0.04 1.49 1.35 1s1mB1 ILE 501 HG13 -0.01 0.02 -0.28 -0.04 1.21 0.90 1s1mB1 ILE 501 HG23 -0.07 -0.03 -0.24 -0.04 0.93 0.55 1s1mB1 ILE 501 HD13 -0.04 0.01 -0.22 -0.04 0.88 0.58 1s1mB1 GLU 502 H -0.11 0.78 0.42 -0.55 8.60 9.15 1s1mB1 GLU 502 HA -0.00 0.28 1.01 -0.75 4.29 4.82 1s1mB1 GLU 502 HB2 -0.09 -0.02 0.00 -0.04 2.09 1.93 1s1mB1 GLU 502 HB3 -0.12 0.14 0.05 -0.04 1.99 2.02 1s1mB1 GLU 502 HG2 -0.19 0.06 0.03 -0.04 2.34 2.20 1s1mB1 GLU 502 HG3 -0.10 -0.14 -0.53 -0.04 2.34 1.53 1s1mB1 VAL 503 H -0.02 0.40 0.18 -0.55 8.24 8.25 1s1mB1 VAL 503 HA -0.29 0.16 0.85 -0.75 4.13 4.10 1s1mB1 VAL 503 HB -0.82 -0.01 0.13 -0.04 2.12 1.37 1s1mB1 VAL 503 HG13 -0.20 0.01 -0.24 -0.04 0.97 0.49 1s1mB1 VAL 503 HG23 -0.76 -0.00 -0.11 -0.04 0.95 0.04 1s1mB1 PRO 504 HA -0.04 0.01 0.33 -0.51 4.44 4.24 1s1mB1 PRO 504 HB2 -0.02 0.04 -0.11 -0.04 2.28 2.15 1s1mB1 PRO 504 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 1s1mB1 PRO 504 HG2 -0.01 0.00 0.00 -0.04 2.03 1.98 1s1mB1 PRO 504 HG3 -0.04 0.44 0.06 -0.04 2.03 2.44 1s1mB1 PRO 504 HD2 -0.12 0.09 -0.02 -0.04 3.68 3.59 1s1mB1 PRO 504 HD3 -0.17 0.19 0.30 -0.04 3.65 3.93 1s1mB1 ASN 505 H -0.01 0.11 -0.21 -0.55 8.53 7.88 1s1mB1 ASN 505 HA 0.02 0.27 1.09 -0.75 4.76 5.39 1s1mB1 ASN 505 HB2 0.01 -0.02 0.10 -0.04 2.88 2.92 1s1mB1 ASN 505 HB3 0.01 0.03 0.22 -0.04 2.79 3.00 1s1mB1 ASN 505 HD21 0.00 -0.03 -0.07 -0.04 7.03 6.90 1s1mB1 ASN 505 HD22 0.00 -0.09 -0.26 -0.04 7.74 7.35 1s1mB1 HIS 506 H 0.10 0.38 -0.31 -0.55 8.41 8.03 1s1mB1 HIS 506 HA 0.05 0.22 0.70 -0.75 4.63 4.84 1s1mB1 HIS 506 HB2 -0.03 -0.03 -0.20 -0.04 3.26 2.95 1s1mB1 HIS 506 HB3 0.09 -0.06 -0.15 -0.04 3.20 3.05 1s1mB1 HIS 506 HD2 0.03 0.10 0.12 -0.04 6.97 7.18 1s1mB1 HIS 506 HE1 0.20 -0.11 -1.43 -0.04 7.75 6.36 1s1mB1 PRO 507 HA 0.15 0.10 0.52 -0.51 4.44 4.71 1s1mB1 PRO 507 HB2 0.27 -0.00 -0.02 -0.04 2.28 2.48 1s1mB1 PRO 507 HB3 0.13 0.01 0.09 -0.04 2.02 2.21 1s1mB1 PRO 507 HG2 0.09 0.16 0.01 -0.04 2.03 2.25 1s1mB1 PRO 507 HG3 0.03 0.09 0.12 -0.04 2.03 2.22 1s1mB1 PRO 507 HD2 -1.36 0.07 0.06 -0.04 3.68 2.41 1s1mB1 PRO 507 HD3 -0.25 0.15 0.14 -0.04 3.65 3.65 1s1mB1 TRP 508 H 0.90 0.21 -0.28 -0.55 7.97 8.24 1s1mB1 TRP 508 HA 0.15 0.06 0.57 -0.75 4.62 4.65 1s1mB1 TRP 508 HB2 0.12 0.08 -0.37 -0.04 3.23 3.02 1s1mB1 TRP 508 HB3 0.13 -0.07 0.10 -0.04 3.23 3.35 1s1mB1 TRP 508 HD1 0.07 0.12 0.01 -0.04 7.22 7.38 1s1mB1 TRP 508 HE1 0.05 -0.02 -0.09 -0.04 10.20 10.09 1s1mB1 TRP 508 HE3 0.15 0.02 -0.26 -0.04 7.59 7.45 1s1mB1 TRP 508 HZ2 0.03 -0.02 -0.05 -0.04 7.44 7.36 1s1mB1 TRP 508 HZ3 -0.16 0.02 -0.13 -0.04 7.13 6.82 1s1mB1 TRP 508 HH2 -0.12 -0.08 -0.07 -0.04 7.19 6.88 1s1mB1 PHE 509 H -0.23 0.22 -0.03 -0.55 8.34 7.75 1s1mB1 PHE 509 HA -0.07 0.33 1.03 -0.75 4.62 5.15 1s1mB1 PHE 509 HB2 -0.76 0.05 -0.19 -0.04 3.15 2.20 1s1mB1 PHE 509 HB3 -0.25 -0.02 0.20 -0.04 3.06 2.95 1s1mB1 PHE 509 HD2 -0.51 -0.04 -0.21 -0.04 7.28 6.48 1s1mB1 PHE 509 HE2 -0.36 0.01 -0.13 -0.04 7.38 6.86 1s1mB1 PHE 509 HZ -0.59 -0.02 -0.09 -0.04 7.32 6.57 1s1mB1 VAL 510 H -0.39 0.58 0.31 -0.55 8.24 8.19 1s1mB1 VAL 510 HA -0.19 0.31 1.18 -0.75 4.13 4.68 1s1mB1 VAL 510 HB -0.45 -0.01 0.02 -0.04 2.12 1.63 1s1mB1 VAL 510 HG13 -0.15 -0.02 -0.05 -0.04 0.97 0.71 1s1mB1 VAL 510 HG23 -0.96 -0.01 -0.20 -0.04 0.95 -0.26 1s1mB1 ALA 511 H -0.13 0.50 0.38 -0.55 8.40 8.61 1s1mB1 ALA 511 HA -0.22 0.11 0.78 -0.75 4.34 4.26 1s1mB1 ALA 511 HB3 -0.05 0.01 0.03 -0.04 1.41 1.36 1s1mB1 CYS 512 H -0.32 0.67 0.40 -0.55 8.50 8.70 1s1mB1 CYS 512 HA -0.39 0.44 1.24 -0.75 4.58 5.11 1s1mB1 CYS 512 HB2 -2.21 -0.11 0.03 -0.04 2.97 0.64 1s1mB1 CYS 512 HB3 -0.54 -0.01 -0.09 -0.04 2.97 2.28 1s1mB1 GLN 513 H -0.48 0.54 0.36 -0.55 8.47 8.34 1s1mB1 GLN 513 HA -0.28 -0.02 0.61 -0.75 4.36 3.92 1s1mB1 GLN 513 HB2 -0.02 0.01 0.21 -0.04 2.15 2.30 1s1mB1 GLN 513 HB3 -0.32 -0.03 -0.04 -0.04 2.02 1.59 1s1mB1 GLN 513 HG2 -0.07 -0.05 -0.02 -0.04 2.40 2.22 1s1mB1 GLN 513 HG3 0.07 0.27 0.13 -0.04 2.39 2.82 1s1mB1 GLN 513 HE21 0.37 0.32 0.11 -0.04 6.97 7.73 1s1mB1 GLN 513 HE22 0.26 0.00 0.06 -0.04 7.69 7.97 1s1mB1 PHE 514 H -0.92 0.03 -0.03 -0.55 8.34 6.86 1s1mB1 PHE 514 HA -0.23 0.11 0.42 -0.75 4.62 4.16 1s1mB1 PHE 514 HB2 -0.22 0.01 -0.09 -0.04 3.15 2.81 1s1mB1 PHE 514 HB3 -0.72 0.05 -0.22 -0.04 3.06 2.13 1s1mB1 PHE 514 HD2 -0.09 0.01 -0.31 -0.04 7.28 6.84 1s1mB1 PHE 514 HE2 0.01 -0.00 -0.17 -0.04 7.38 7.17 1s1mB1 PHE 514 HZ -0.02 0.03 -0.16 -0.04 7.32 7.12 1s1mB1 HIS 515 H 0.23 0.73 0.17 -0.55 8.41 8.99 1s1mB1 HIS 515 HA -0.11 0.16 0.86 -0.75 4.63 4.78 1s1mB1 HIS 515 HB2 -0.24 0.11 0.18 -0.04 3.26 3.26 1s1mB1 HIS 515 HB3 -0.89 -0.14 0.07 -0.04 3.20 2.20 1s1mB1 HIS 515 HD2 0.10 0.02 -0.00 -0.04 6.97 7.04 1s1mB1 HIS 515 HE1 0.02 -0.11 0.01 -0.04 7.75 7.62 1s1mB1 PRO 516 HA 0.15 0.13 0.33 -0.51 4.44 4.54 1s1mB1 PRO 516 HB2 -0.21 0.02 -0.16 -0.04 2.28 1.89 1s1mB1 PRO 516 HB3 0.14 0.06 -0.02 -0.04 2.02 2.16 1s1mB1 PRO 516 HG2 -0.01 0.01 -0.06 -0.04 2.03 1.93 1s1mB1 PRO 516 HG3 -0.06 0.10 -0.08 -0.04 2.03 1.95 1s1mB1 PRO 516 HD2 -0.08 0.03 0.17 -0.04 3.68 3.76 1s1mB1 PRO 516 HD3 0.01 0.42 -0.16 -0.04 3.65 3.88 1s1mB1 GLU 517 H 0.01 0.09 -0.35 -0.55 8.60 7.80 1s1mB1 GLU 517 HA -0.18 0.09 0.30 -0.75 4.29 3.75 1s1mB1 GLU 517 HB2 -0.14 0.13 -0.39 -0.04 2.09 1.65 1s1mB1 GLU 517 HB3 -0.04 -0.01 -0.08 -0.04 1.99 1.83 1s1mB1 GLU 517 HG2 -0.74 0.11 -0.26 -0.04 2.34 1.40 1s1mB1 GLU 517 HG3 -0.18 -0.12 -0.21 -0.04 2.34 1.79 1s1mB1 PHE 518 H -0.27 0.34 -0.30 -0.55 8.34 7.56 1s1mB1 PHE 518 HA 0.20 0.07 0.52 -0.75 4.62 4.65 1s1mB1 PHE 518 HB2 -0.06 0.06 0.05 -0.04 3.15 3.15 1s1mB1 PHE 518 HB3 -0.29 0.08 0.18 -0.04 3.06 2.98 1s1mB1 PHE 518 HD2 0.02 0.08 -0.07 -0.04 7.28 7.27 1s1mB1 PHE 518 HE2 -0.15 -0.03 -0.09 -0.04 7.38 7.07 1s1mB1 PHE 518 HZ -0.16 0.08 -0.04 -0.04 7.32 7.16 1s1mB1 THR 519 H 0.18 0.27 -0.54 -0.55 8.28 7.64 1s1mB1 THR 519 HA 0.21 0.26 1.02 -0.75 4.39 5.13 1s1mB1 THR 519 HB 0.19 0.02 0.12 -0.04 4.32 4.62 1s1mB1 THR 519 HG23 0.14 -0.02 -0.15 -0.04 1.22 1.15 1s1mB1 SER 520 H 0.17 0.07 -0.05 -0.55 8.46 8.10 1s1mB1 SER 520 HA 0.22 0.32 0.51 -0.75 4.49 4.78 1s1mB1 SER 520 HB2 0.07 -0.12 -0.05 -0.04 3.95 3.82 1s1mB1 SER 520 HB3 -0.01 0.02 0.07 -0.04 3.93 3.98 1s1mB1 THR 521 H -0.03 0.32 0.16 -0.55 8.28 8.18 1s1mB1 THR 521 HA -0.17 0.16 0.56 -0.75 4.39 4.19 1s1mB1 THR 521 HB -0.13 0.08 0.12 -0.04 4.32 4.34 1s1mB1 THR 521 HG23 0.04 0.08 -0.37 -0.04 1.22 0.94 1s1mB1 PRO 522 HA -0.63 0.09 0.49 -0.51 4.44 3.87 1s1mB1 PRO 522 HB2 -0.68 0.05 -0.02 -0.04 2.28 1.59 1s1mB1 PRO 522 HB3 -0.54 -0.01 0.07 -0.04 2.02 1.49 1s1mB1 PRO 522 HG2 -0.24 0.07 0.10 -0.04 2.03 1.91 1s1mB1 PRO 522 HG3 -0.04 -0.01 0.08 -0.04 2.03 2.02 1s1mB1 PRO 522 HD2 -0.22 0.23 0.27 -0.04 3.68 3.91 1s1mB1 PRO 522 HD3 -0.20 0.09 0.21 -0.04 3.65 3.71 1s1mB1 ARG 523 H -0.40 0.15 -0.11 -0.55 8.46 7.55 1s1mB1 ARG 523 HA -0.37 0.15 0.49 -0.75 4.34 3.85 1s1mB1 ARG 523 HB2 -0.36 0.02 0.03 -0.04 1.90 1.55 1s1mB1 ARG 523 HB3 -0.36 0.03 -0.02 -0.04 1.80 1.40 1s1mB1 ARG 523 HG2 -0.84 0.04 -0.09 -0.04 1.67 0.74 1s1mB1 ARG 523 HG3 -1.06 -0.02 -0.03 -0.04 1.67 0.52 1s1mB1 ARG 523 HD2 -0.65 -0.02 -0.05 -0.04 3.22 2.46 1s1mB1 ARG 523 HD3 -1.92 -0.08 -0.10 -0.04 3.22 1.07 1s1mB1 ASP 524 H -0.20 -0.01 -0.22 -0.55 8.40 7.43 1s1mB1 ASP 524 HA -0.11 0.31 1.04 -0.75 4.63 5.11 1s1mB1 ASP 524 HB2 -0.07 0.05 0.01 -0.04 2.71 2.66 1s1mB1 ASP 524 HB3 -0.07 0.01 0.08 -0.04 2.70 2.69 1s1mB1 GLY 525 H -0.15 0.29 -0.14 -0.55 8.43 7.88 1s1mB1 GLY 525 HA2 0.03 0.02 0.26 -0.51 4.01 3.80 1s1mB1 GLY 525 HA3 0.01 0.08 0.33 -0.51 4.01 3.92 1s1mB1 HIS 526 H 0.14 0.21 0.04 -0.55 8.41 8.25 1s1mB1 HIS 526 HA 0.04 0.30 0.48 -0.75 4.63 4.69 1s1mB1 HIS 526 HB2 0.12 0.11 -0.16 -0.04 3.26 3.29 1s1mB1 HIS 526 HB3 0.32 -0.20 -0.01 -0.04 3.20 3.27 1s1mB1 HIS 526 HD2 0.13 0.11 -0.20 -0.04 6.97 6.97 1s1mB1 HIS 526 HE1 0.22 0.00 -0.05 -0.04 7.75 7.87 1s1mB1 PRO 527 HA -0.07 0.16 0.36 -0.51 4.44 4.38 1s1mB1 PRO 527 HB2 -0.70 -0.10 -0.22 -0.04 2.28 1.21 1s1mB1 PRO 527 HB3 -0.25 0.40 -0.06 -0.04 2.02 2.06 1s1mB1 PRO 527 HG2 -0.79 -0.01 0.02 -0.04 2.03 1.20 1s1mB1 PRO 527 HG3 -0.28 0.21 0.04 -0.04 2.03 1.96 1s1mB1 PRO 527 HD2 -1.10 0.05 0.14 -0.04 3.68 2.73 1s1mB1 PRO 527 HD3 -0.29 0.30 0.06 -0.04 3.65 3.67 1s1mB1 LEU 528 H 0.27 0.13 -0.25 -0.55 8.37 7.97 1s1mB1 LEU 528 HA 0.19 0.12 0.34 -0.75 4.35 4.25 1s1mB1 LEU 528 HB2 0.22 -0.05 -0.03 -0.04 1.64 1.75 1s1mB1 LEU 528 HB3 -0.07 0.02 -0.18 -0.04 1.64 1.37 1s1mB1 LEU 528 HG 0.31 0.04 -0.08 -0.04 1.64 1.87 1s1mB1 LEU 528 HD13 0.28 -0.01 -0.13 -0.04 0.93 1.04 1s1mB1 LEU 528 HD23 0.28 0.01 -0.10 -0.04 0.89 1.04 1s1mB1 PHE 529 H 0.47 0.07 -0.27 -0.55 8.34 8.05 1s1mB1 PHE 529 HA 0.04 0.04 0.33 -0.75 4.62 4.27 1s1mB1 PHE 529 HB2 0.08 0.02 0.00 -0.04 3.15 3.22 1s1mB1 PHE 529 HB3 0.03 0.09 -0.13 -0.04 3.06 3.02 1s1mB1 PHE 529 HD2 -0.13 0.03 -0.18 -0.04 7.28 6.95 1s1mB1 PHE 529 HE2 -0.24 -0.07 -0.23 -0.04 7.38 6.81 1s1mB1 PHE 529 HZ -0.19 -0.10 -0.11 -0.04 7.32 6.89 1s1mB1 ALA 530 H 0.19 0.75 -0.12 -0.55 8.40 8.66 1s1mB1 ALA 530 HA 0.04 0.09 0.46 -0.75 4.34 4.18 1s1mB1 ALA 530 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 1s1mB1 GLY 531 H 0.04 0.51 -0.23 -0.55 8.43 8.20 1s1mB1 GLY 531 HA2 -0.06 0.05 0.32 -0.51 4.01 3.81 1s1mB1 GLY 531 HA3 0.10 0.04 0.28 -0.51 4.01 3.92 1s1mB1 PHE 532 H -0.39 0.57 -0.09 -0.55 8.34 7.88 1s1mB1 PHE 532 HA -2.14 0.01 0.27 -0.75 4.62 2.00 1s1mB1 PHE 532 HB2 -0.83 -0.01 0.00 -0.04 3.15 2.27 1s1mB1 PHE 532 HB3 -0.45 0.05 0.05 -0.04 3.06 2.67 1s1mB1 PHE 532 HD2 -0.33 0.02 -0.21 -0.04 7.28 6.72 1s1mB1 PHE 532 HE2 -0.13 0.01 -0.35 -0.04 7.38 6.87 1s1mB1 PHE 532 HZ -0.19 -0.07 -0.43 -0.04 7.32 6.59 1s1mB1 VAL 533 H -0.18 0.61 -0.40 -0.55 8.24 7.72 1s1mB1 VAL 533 HA -0.41 -0.05 0.31 -0.75 4.13 3.22 1s1mB1 VAL 533 HB -0.07 0.19 -0.02 -0.04 2.12 2.18 1s1mB1 VAL 533 HG13 -0.09 -0.02 -0.35 -0.04 0.97 0.47 1s1mB1 VAL 533 HG23 0.03 -0.00 -0.09 -0.04 0.95 0.85 1s1mB1 LYS 534 H -0.22 0.60 -0.11 -0.55 8.42 8.13 1s1mB1 LYS 534 HA -0.11 0.03 0.40 -0.75 4.32 3.89 1s1mB1 LYS 534 HB2 -0.08 0.07 0.09 -0.04 1.87 1.91 1s1mB1 LYS 534 HB3 -0.15 0.10 0.22 -0.04 1.79 1.92 1s1mB1 LYS 534 HG2 -0.05 -0.03 -0.22 -0.04 1.46 1.13 1s1mB1 LYS 534 HG3 -0.04 -0.01 0.01 -0.04 1.46 1.37 1s1mB1 LYS 534 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 1s1mB1 LYS 534 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 1s1mB1 LYS 534 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1s1mB1 LYS 534 HE3 0.02 0.00 -0.02 -0.04 2.99 2.94 1s1mB1 ALA 535 H -0.42 0.71 -0.08 -0.55 8.40 8.06 1s1mB1 ALA 535 HA -0.06 -0.01 0.39 -0.75 4.34 3.90 1s1mB1 ALA 535 HB3 -0.40 0.03 0.05 -0.04 1.41 1.05 1s1mB1 ALA 536 H -0.44 0.48 -0.27 -0.55 8.40 7.62 1s1mB1 ALA 536 HA -0.21 0.22 0.38 -0.75 4.34 3.97 1s1mB1 ALA 536 HB3 -0.40 0.01 -0.06 -0.04 1.41 0.92 1s1mB1 SER 537 H -0.14 0.48 -0.37 -0.55 8.46 7.89 1s1mB1 SER 537 HA -0.03 -0.03 0.44 -0.75 4.49 4.12 1s1mB1 SER 537 HB2 -0.08 0.07 0.12 -0.04 3.95 4.02 1s1mB1 SER 537 HB3 -0.05 0.12 0.20 -0.04 3.93 4.16 1s1mB1 GLU 538 H -0.03 0.67 0.07 -0.55 8.60 8.77 1s1mB1 GLU 538 HA -0.00 -0.03 0.36 -0.75 4.29 3.87 1s1mB1 GLU 538 HB2 0.03 0.11 0.21 -0.04 2.09 2.40 1s1mB1 GLU 538 HB3 0.03 -0.04 0.04 -0.04 1.99 1.99 1s1mB1 GLU 538 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 1s1mB1 GLU 538 HG3 -0.01 0.10 0.04 -0.04 2.34 2.42 1s1mB1 PHE 539 H 0.13 0.72 -0.17 -0.55 8.34 8.47 1s1mB1 PHE 539 HA -0.02 -0.00 0.47 -0.75 4.62 4.31 1s1mB1 PHE 539 HB2 -0.02 -0.02 0.18 -0.04 3.15 3.25 1s1mB1 PHE 539 HB3 -0.06 0.14 0.26 -0.04 3.06 3.35 1s1mB1 PHE 539 HD2 -0.03 0.02 -0.04 -0.04 7.28 7.19 1s1mB1 PHE 539 HE2 -0.03 0.03 -0.03 -0.04 7.38 7.31 1s1mB1 PHE 539 HZ -0.03 -0.07 0.01 -0.04 7.32 7.19 1s1mB1 GLN 540 H 0.14 0.50 -0.13 -0.55 8.47 8.43 1s1mB1 GLN 540 HA 0.09 -0.02 0.51 -0.75 4.36 4.19 1s1mB1 GLN 540 HB2 0.07 0.01 0.27 -0.04 2.15 2.45 1s1mB1 GLN 540 HB3 0.02 0.13 0.23 -0.04 2.02 2.35 1s1mB1 GLN 540 HG2 0.02 -0.07 0.13 -0.04 2.40 2.45 1s1mB1 GLN 540 HG3 0.02 0.01 0.15 -0.04 2.39 2.53 1s1mB1 GLN 540 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.87 1s1mB1 GLN 540 HE22 -0.00 -0.04 0.01 -0.04 7.69 7.62 1s1mB1 LYS 541 H -0.01 0.60 -0.16 -0.55 8.42 8.30 1s1mB1 LYS 541 HA -0.04 -0.02 0.43 -0.75 4.32 3.93 1s1mB1 LYS 541 HB2 -0.02 0.10 0.13 -0.04 1.87 2.04 1s1mB1 LYS 541 HB3 -0.03 -0.02 -0.01 -0.04 1.79 1.69 1s1mB1 LYS 541 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.39 1s1mB1 LYS 541 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.38 1s1mB1 LYS 541 HD2 -0.02 0.02 -0.17 -0.04 1.69 1.48 1s1mB1 LYS 541 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.56 1s1mB1 LYS 541 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1s1mB1 LYS 541 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1s1mB1 ARG 542 H -0.13 0.46 -0.08 -0.55 8.46 8.16 1s1mB1 ARG 542 HA -0.08 0.20 0.83 -0.75 4.34 4.53 1s1mB1 ARG 542 HB2 -0.10 -0.06 0.10 -0.04 1.90 1.80 1s1mB1 ARG 542 HB3 -0.07 -0.01 0.08 -0.04 1.80 1.76 1s1mB1 ARG 542 HG2 -0.22 0.15 0.22 -0.04 1.67 1.78 1s1mB1 ARG 542 HG3 -0.27 -0.00 -0.05 -0.04 1.67 1.31 1s1mB1 ARG 542 HD2 -0.07 -0.04 0.00 -0.04 3.22 3.06 1s1mB1 ARG 542 HD3 -0.04 -0.05 -0.01 -0.04 3.22 3.08 1s1mB1 GLN 543 H -0.28 0.45 -0.14 -0.55 8.47 7.95 1s1mB1 GLN 543 HA -0.23 0.03 0.38 -0.75 4.36 3.79 1s1mB1 GLN 543 HB2 -0.24 0.08 0.18 -0.04 2.15 2.13 1s1mB1 GLN 543 HB3 -0.19 -0.10 0.11 -0.04 2.02 1.80 1s1mB1 GLN 543 HG2 -1.20 0.37 0.20 -0.04 2.40 1.74 1s1mB1 GLN 543 HG3 -1.31 -0.06 0.05 -0.04 2.39 1.02 1s1mB1 GLN 543 HE21 -0.14 -0.03 0.02 -0.04 6.97 6.77 1s1mB1 GLN 543 HE22 -0.16 -0.05 0.04 -0.04 7.69 7.48 1s1mB1 ALA 544 H -0.09 0.19 -0.38 -0.55 8.40 7.58 1s1mB1 ALA 544 HA -0.05 0.18 0.93 -0.75 4.34 4.65 1s1mB1 ALA 544 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.36 1s1mB1 LYS 545 H -0.06 0.30 -0.15 -0.55 8.42 7.96 1s1mB1 LYS 545 HA -0.03 0.09 0.54 -0.75 4.32 4.17 1s1mB1 LYS 545 HB2 -0.03 -0.05 -0.07 -0.04 1.87 1.69 1s1mB1 LYS 545 HB3 -0.03 0.24 0.15 -0.04 1.79 2.10 1s1mB1 LYS 545 HG2 -0.02 -0.00 0.06 -0.04 1.46 1.45 1s1mB1 LYS 545 HG3 -0.02 -0.04 0.06 -0.04 1.46 1.42 1s1mB1 LYS 545 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1s1mB1 LYS 545 HD3 -0.02 0.03 0.03 -0.04 1.68 1.68 1s1mB1 LYS 545 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.95 1s1mB1 LYS 545 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93