============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TRP 4 1.040 21.865 34.301 11.011 -99.200 -91.000 TRP6 4 1.020 22.076 36.245 9.690 -99.200 -91.000 TYR 9 0.840 19.548 32.594 -0.965 -99.200 -91.000 HIS 39 0.900 -1.251 23.422 26.592 -99.200 -91.000 PHE 40 1.000 1.336 24.504 23.078 -99.200 -91.000 TYR 46 0.840 4.669 35.746 27.575 -99.200 -91.000 PHE 49 1.000 2.856 33.671 12.054 -99.200 -91.000 PHE 51 1.000 7.618 34.301 12.603 -99.200 -91.000 PHE 53 1.000 11.500 34.645 8.241 -99.200 -91.000 HIS 56 0.900 25.983 33.260 8.261 -99.200 -91.000 TYR 65 0.840 10.384 36.462 -6.498 -99.200 -91.000 HIS 71 0.900 14.356 25.640 -3.389 -99.200 -91.000 TRP 72 1.040 5.428 28.194 -7.095 -99.200 -91.000 TRP6 72 1.020 5.092 28.731 -9.366 -99.200 -91.000 HIS 77 0.900 6.831 24.696 -1.871 -99.200 -91.000 PHE 78 1.000 5.070 28.092 -1.850 -99.200 -91.000 PHE 137 1.000 18.123 39.367 11.290 -99.200 -91.000 TYR 156 0.840 32.829 14.279 21.688 -99.200 -91.000 TYR 160 0.840 41.748 20.464 19.567 -99.200 -91.000 HIS 161 0.900 34.827 18.350 18.122 -99.200 -91.000 PHE 167 1.000 33.503 24.764 18.694 -99.200 -91.000 TYR 178 0.840 40.437 17.006 15.789 -99.200 -91.000 TYR 185 0.840 26.433 28.186 9.744 -99.200 -91.000 TYR 187 0.840 32.370 29.784 19.651 -99.200 -91.000 TYR 196 0.840 22.009 26.038 16.727 -99.200 -91.000 PHE 199 1.000 12.914 21.307 10.893 -99.200 -91.000 HIS 221 0.900 21.699 24.260 23.636 -99.200 -91.000 PHE 241 1.000 2.171 -2.819 15.830 -99.200 -91.000 TYR 243 0.840 0.706 2.633 24.141 -99.200 -91.000 TRP 251 1.040 8.867 0.391 11.020 -99.200 -91.000 TRP6 251 1.020 7.199 0.689 12.658 -99.200 -91.000 TYR 254 0.840 13.657 2.001 -0.833 -99.200 -91.000 TYR 260 0.840 18.763 22.713 -4.894 -99.200 -91.000 TYR 288 0.840 10.096 -5.208 21.068 -99.200 -91.000 TYR 291 0.840 17.064 -7.197 9.655 -99.200 -91.000 TYR 298 0.840 18.793 12.073 -7.301 -99.200 -91.000 PHE 299 1.000 11.682 7.454 -8.329 -99.200 -91.000 PHE 309 1.000 7.106 3.768 -1.729 -99.200 -91.000 PHE 311 1.000 5.968 -6.186 6.037 -99.200 -91.000 HIS 313 0.900 6.115 -10.411 9.274 -99.200 -91.000 PHE 314 1.000 0.893 -6.440 13.604 -99.200 -91.000 PHE 317 1.000 -4.105 -15.386 22.811 -99.200 -91.000 PHE 324 1.000 -0.012 -0.389 9.722 -99.200 -91.000 TYR 325 0.840 1.789 -4.696 3.483 -99.200 -91.000 PHE 326 1.000 3.801 3.636 7.890 -99.200 -91.000 TRP 328 1.040 4.855 11.225 4.620 -99.200 -91.000 TRP6 328 1.020 3.414 12.011 6.318 -99.200 -91.000 PHE 346 1.000 5.821 26.213 21.409 -99.200 -91.000 PHE 349 1.000 6.348 30.708 27.002 -99.200 -91.000 PHE 364 1.000 4.662 17.588 18.800 -99.200 -91.000 PHE 365 1.000 7.922 21.632 17.928 -99.200 -91.000 PHE 366 1.000 13.888 20.080 17.306 -99.200 -91.000 HIS 378 0.900 -1.165 11.955 24.259 -99.200 -91.000 PHE 381 1.000 0.012 17.552 21.758 -99.200 -91.000 TRP 387 1.040 9.171 23.762 28.574 -99.200 -91.000 TRP6 387 1.020 8.858 25.286 26.798 -99.200 -91.000 TYR 388 0.840 2.452 28.235 26.766 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u1iC1 MET 801 HA -0.10 -0.07 0.26 -0.75 4.52 3.86 1u1iC1 MET 801 HB2 -0.03 0.09 0.08 -0.04 2.15 2.24 1u1iC1 MET 801 HB3 -0.10 -0.01 0.09 -0.04 2.03 1.97 1u1iC1 MET 801 HG2 -0.49 0.23 0.09 -0.04 2.63 2.42 1u1iC1 MET 801 HG3 -0.04 -0.18 -0.23 -0.04 2.56 2.06 1u1iC1 MET 801 HE3 0.09 0.05 -0.21 -0.04 2.10 1.99 1u1iC1 LYS 802 H -0.04 0.79 0.44 -0.55 8.42 9.05 1u1iC1 LYS 802 HA 0.01 0.27 1.44 -0.75 4.32 5.28 1u1iC1 LYS 802 HB2 -0.25 -0.14 0.00 -0.04 1.87 1.44 1u1iC1 LYS 802 HB3 -0.25 0.04 0.01 -0.04 1.79 1.56 1u1iC1 LYS 802 HG2 -0.18 0.04 -0.24 -0.04 1.46 1.04 1u1iC1 LYS 802 HG3 -0.16 -0.01 -0.14 -0.04 1.46 1.10 1u1iC1 LYS 802 HD2 -0.27 -0.12 -0.07 -0.04 1.69 1.18 1u1iC1 LYS 802 HD3 -0.70 0.03 -0.09 -0.04 1.68 0.88 1u1iC1 LYS 802 HE2 -0.46 -0.05 -0.07 -0.04 2.99 2.36 1u1iC1 LYS 802 HE3 -0.20 -0.07 -0.06 -0.04 2.99 2.62 1u1iC1 VAL 803 H 0.11 0.85 0.42 -0.55 8.24 9.07 1u1iC1 VAL 803 HA 0.21 0.28 1.03 -0.75 4.13 4.89 1u1iC1 VAL 803 HB -0.09 -0.10 0.08 -0.04 2.12 1.96 1u1iC1 VAL 803 HG13 0.16 -0.04 -0.15 -0.04 0.97 0.90 1u1iC1 VAL 803 HG23 -0.01 0.02 -0.17 -0.04 0.95 0.75 1u1iC1 TRP 804 H 0.39 1.05 0.50 -0.55 7.97 9.36 1u1iC1 TRP 804 HA -0.01 0.26 1.11 -0.75 4.62 5.22 1u1iC1 TRP 804 HB2 0.26 0.11 -0.12 -0.04 3.23 3.44 1u1iC1 TRP 804 HB3 0.16 -0.06 0.13 -0.04 3.23 3.42 1u1iC1 TRP 804 HD1 0.15 -0.09 -0.16 -0.04 7.22 7.07 1u1iC1 TRP 804 HE1 0.57 -0.10 -0.11 -0.04 10.20 10.53 1u1iC1 TRP 804 HE3 -0.82 0.13 -0.20 -0.04 7.59 6.67 1u1iC1 TRP 804 HZ2 -0.38 -0.04 -0.23 -0.04 7.44 6.75 1u1iC1 TRP 804 HZ3 -0.50 0.10 -0.04 -0.04 7.13 6.66 1u1iC1 TRP 804 HH2 -0.18 0.08 -0.10 -0.04 7.19 6.95 1u1iC1 LEU 805 H -0.43 0.78 0.39 -0.55 8.37 8.56 1u1iC1 LEU 805 HA -0.09 0.21 0.88 -0.75 4.35 4.59 1u1iC1 LEU 805 HB2 -0.23 0.02 0.12 -0.04 1.64 1.50 1u1iC1 LEU 805 HB3 -0.14 -0.06 -0.10 -0.04 1.64 1.29 1u1iC1 LEU 805 HG 0.10 0.05 -0.16 -0.04 1.64 1.59 1u1iC1 LEU 805 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.79 1u1iC1 LEU 805 HD23 -0.03 0.00 -0.06 -0.04 0.89 0.76 1u1iC1 VAL 806 H -0.14 0.52 0.34 -0.55 8.24 8.42 1u1iC1 VAL 806 HA -0.31 0.05 0.83 -0.75 4.13 3.95 1u1iC1 VAL 806 HB -0.19 0.01 0.29 -0.04 2.12 2.18 1u1iC1 VAL 806 HG13 -0.31 -0.05 -0.13 -0.04 0.97 0.44 1u1iC1 VAL 806 HG23 -0.84 0.03 -0.02 -0.04 0.95 0.08 1u1iC1 GLY 807 H -0.17 0.22 0.00 -0.55 8.43 7.94 1u1iC1 GLY 807 HA2 -0.09 -0.08 0.42 -0.51 4.01 3.74 1u1iC1 GLY 807 HA3 -0.06 0.01 0.56 -0.51 4.01 4.02 1u1iC1 ALA 808 H -0.28 0.65 0.12 -0.55 8.40 8.34 1u1iC1 ALA 808 HA -0.14 0.06 0.06 -0.75 4.34 3.57 1u1iC1 ALA 808 HB3 -0.36 0.07 -0.10 -0.04 1.41 0.98 1u1iC1 TYR 809 H 0.00 -0.06 -0.74 -0.55 8.29 6.94 1u1iC1 TYR 809 HA 0.01 0.29 0.82 -0.75 4.56 4.93 1u1iC1 TYR 809 HB2 -0.01 -0.15 -0.04 -0.04 3.06 2.82 1u1iC1 TYR 809 HB3 0.01 0.02 0.06 -0.04 2.98 3.03 1u1iC1 TYR 809 HD2 -0.04 0.14 -0.21 -0.04 7.15 6.99 1u1iC1 TYR 809 HE2 -0.04 0.02 -0.20 -0.04 6.85 6.59 1u1iC1 GLY 810 H 0.10 0.40 -0.06 -0.55 8.43 8.33 1u1iC1 GLY 810 HA2 0.25 0.06 0.36 -0.51 4.01 4.17 1u1iC1 GLY 810 HA3 0.09 0.07 0.37 -0.51 4.01 4.03 1u1iC1 ILE 811 H -0.19 0.10 0.18 -0.55 8.25 7.79 1u1iC1 ILE 811 HA -0.24 0.19 0.47 -0.75 4.18 3.84 1u1iC1 ILE 811 HB -0.70 0.01 0.17 -0.04 1.89 1.33 1u1iC1 ILE 811 HG12 -0.21 -0.08 0.02 -0.04 1.49 1.17 1u1iC1 ILE 811 HG13 -0.06 0.05 0.03 -0.04 1.21 1.18 1u1iC1 ILE 811 HG23 -0.09 -0.01 0.03 -0.04 0.93 0.82 1u1iC1 ILE 811 HD13 -0.46 0.01 0.04 -0.04 0.88 0.43 1u1iC1 VAL 812 H 0.01 0.04 -0.27 -0.55 8.24 7.47 1u1iC1 VAL 812 HA 0.07 0.19 0.55 -0.75 4.13 4.19 1u1iC1 VAL 812 HB 0.05 -0.03 0.06 -0.04 2.12 2.16 1u1iC1 VAL 812 HG13 -0.08 0.03 -0.29 -0.04 0.97 0.60 1u1iC1 VAL 812 HG23 0.10 -0.00 -0.09 -0.04 0.95 0.92 1u1iC1 SER 813 H 0.01 0.02 -0.18 -0.55 8.46 7.77 1u1iC1 SER 813 HA -0.11 0.11 0.39 -0.75 4.49 4.12 1u1iC1 SER 813 HB2 -0.03 0.01 0.01 -0.04 3.95 3.90 1u1iC1 SER 813 HB3 0.02 0.10 -0.18 -0.04 3.93 3.83 1u1iC1 THR 814 H 0.07 0.36 -0.32 -0.55 8.28 7.85 1u1iC1 THR 814 HA -0.06 0.08 0.31 -0.75 4.39 3.97 1u1iC1 THR 814 HB 0.11 -0.03 0.01 -0.04 4.32 4.37 1u1iC1 THR 814 HG23 0.12 0.03 -0.18 -0.04 1.22 1.15 1u1iC1 THR 815 H 0.12 0.22 -0.39 -0.55 8.28 7.68 1u1iC1 THR 815 HA 0.16 0.03 0.46 -0.75 4.39 4.29 1u1iC1 THR 815 HB 0.11 0.05 0.14 -0.04 4.32 4.58 1u1iC1 THR 815 HG23 0.20 0.03 -0.04 -0.04 1.22 1.37 1u1iC1 ALA 816 H -0.06 0.51 -0.22 -0.55 8.40 8.09 1u1iC1 ALA 816 HA -0.10 0.08 0.43 -0.75 4.34 3.99 1u1iC1 ALA 816 HB3 -0.21 0.09 0.14 -0.04 1.41 1.38 1u1iC1 MET 817 H -0.38 0.56 -0.03 -0.55 8.47 8.08 1u1iC1 MET 817 HA -0.84 0.02 0.24 -0.75 4.52 3.19 1u1iC1 MET 817 HB2 -0.25 -0.01 0.09 -0.04 2.15 1.94 1u1iC1 MET 817 HB3 -0.32 -0.01 -0.06 -0.04 2.03 1.59 1u1iC1 MET 817 HG2 -1.29 -0.02 -0.01 -0.04 2.63 1.26 1u1iC1 MET 817 HG3 -0.62 0.25 0.04 -0.04 2.56 2.18 1u1iC1 MET 817 HE3 -0.13 -0.03 -0.07 -0.04 2.10 1.83 1u1iC1 VAL 818 H -0.16 0.64 -0.17 -0.55 8.24 8.00 1u1iC1 VAL 818 HA -0.13 0.01 0.42 -0.75 4.13 3.68 1u1iC1 VAL 818 HB -0.23 0.27 0.15 -0.04 2.12 2.27 1u1iC1 VAL 818 HG13 -0.79 -0.01 -0.23 -0.04 0.97 -0.09 1u1iC1 VAL 818 HG23 -0.22 -0.03 -0.05 -0.04 0.95 0.62 1u1iC1 GLY 819 H -0.13 0.64 -0.19 -0.55 8.43 8.20 1u1iC1 GLY 819 HA2 -0.05 -0.05 0.40 -0.51 4.01 3.80 1u1iC1 GLY 819 HA3 -0.01 0.09 0.32 -0.51 4.01 3.90 1u1iC1 ALA 820 H -0.01 0.86 0.02 -0.55 8.40 8.73 1u1iC1 ALA 820 HA 0.37 0.01 0.30 -0.75 4.34 4.26 1u1iC1 ALA 820 HB3 0.16 0.01 0.00 -0.04 1.41 1.55 1u1iC1 ARG 821 H 0.08 0.46 -0.16 -0.55 8.46 8.29 1u1iC1 ARG 821 HA 0.14 0.07 0.57 -0.75 4.34 4.36 1u1iC1 ARG 821 HB2 0.03 0.09 0.10 -0.04 1.90 2.09 1u1iC1 ARG 821 HB3 0.05 -0.05 0.11 -0.04 1.80 1.87 1u1iC1 ARG 821 HG2 0.18 -0.02 -0.01 -0.04 1.67 1.78 1u1iC1 ARG 821 HG3 0.10 -0.03 0.02 -0.04 1.67 1.72 1u1iC1 ARG 821 HD2 0.06 -0.05 0.06 -0.04 3.22 3.26 1u1iC1 ARG 821 HD3 0.10 0.03 0.05 -0.04 3.22 3.35 1u1iC1 ALA 822 H 0.04 0.46 -0.30 -0.55 8.40 8.05 1u1iC1 ALA 822 HA 0.00 0.04 0.57 -0.75 4.34 4.20 1u1iC1 ALA 822 HB3 -0.04 0.03 0.11 -0.04 1.41 1.47 1u1iC1 ILE 823 H 0.16 0.47 -0.16 -0.55 8.25 8.17 1u1iC1 ILE 823 HA 0.03 0.16 0.62 -0.75 4.18 4.24 1u1iC1 ILE 823 HB 0.27 0.09 0.13 -0.04 1.89 2.34 1u1iC1 ILE 823 HG12 -0.16 -0.13 -0.29 -0.04 1.49 0.87 1u1iC1 ILE 823 HG13 -0.01 0.07 -0.28 -0.04 1.21 0.95 1u1iC1 ILE 823 HG23 -0.21 -0.00 -0.18 -0.04 0.93 0.49 1u1iC1 ILE 823 HD13 0.05 0.04 -0.07 -0.04 0.88 0.87 1u1iC1 GLU 824 H 0.28 0.51 0.10 -0.55 8.60 8.94 1u1iC1 GLU 824 HA 0.18 0.09 0.43 -0.75 4.29 4.23 1u1iC1 GLU 824 HB2 0.14 -0.05 0.22 -0.04 2.09 2.36 1u1iC1 GLU 824 HB3 0.10 -0.02 0.06 -0.04 1.99 2.09 1u1iC1 GLU 824 HG2 0.28 0.12 0.15 -0.04 2.34 2.85 1u1iC1 GLU 824 HG3 0.23 0.13 0.07 -0.04 2.34 2.72 1u1iC1 ARG 825 H 0.07 0.35 -0.51 -0.55 8.46 7.82 1u1iC1 ARG 825 HA 0.03 0.09 0.57 -0.75 4.34 4.28 1u1iC1 ARG 825 HB2 0.02 0.07 0.11 -0.04 1.90 2.06 1u1iC1 ARG 825 HB3 0.01 -0.07 0.16 -0.04 1.80 1.86 1u1iC1 ARG 825 HG2 0.03 -0.03 -0.01 -0.04 1.67 1.62 1u1iC1 ARG 825 HG3 0.04 0.21 0.12 -0.04 1.67 2.00 1u1iC1 ARG 825 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.13 1u1iC1 ARG 825 HD3 0.00 -0.04 0.04 -0.04 3.22 3.18 1u1iC1 GLY 826 H 0.05 0.59 -0.77 -0.55 8.43 7.75 1u1iC1 GLY 826 HA2 0.01 0.10 0.32 -0.51 4.01 3.93 1u1iC1 GLY 826 HA3 0.01 -0.07 0.31 -0.51 4.01 3.76 1u1iC1 ILE 827 H 0.02 0.43 -0.20 -0.55 8.25 7.95 1u1iC1 ILE 827 HA 0.00 0.08 0.70 -0.75 4.18 4.20 1u1iC1 ILE 827 HB 0.00 0.23 0.17 -0.04 1.89 2.26 1u1iC1 ILE 827 HG12 0.00 0.11 -0.03 -0.04 1.49 1.53 1u1iC1 ILE 827 HG13 -0.01 -0.13 -0.01 -0.04 1.21 1.02 1u1iC1 ILE 827 HG23 -0.01 -0.06 -0.19 -0.04 0.93 0.64 1u1iC1 ILE 827 HD13 -0.00 -0.00 -0.01 -0.04 0.88 0.83 1u1iC1 ALA 828 H 0.01 0.51 -0.03 -0.55 8.40 8.35 1u1iC1 ALA 828 HA 0.00 0.10 0.74 -0.75 4.34 4.43 1u1iC1 ALA 828 HB3 0.00 -0.02 -0.10 -0.04 1.41 1.24 1u1iC1 PRO 829 HA -0.02 0.15 0.51 -0.51 4.44 4.56 1u1iC1 PRO 829 HB2 -0.00 -0.13 0.00 -0.04 2.28 2.11 1u1iC1 PRO 829 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 1u1iC1 PRO 829 HG2 0.01 -0.00 0.07 -0.04 2.03 2.07 1u1iC1 PRO 829 HG3 0.00 0.10 0.07 -0.04 2.03 2.16 1u1iC1 PRO 829 HD2 0.01 0.05 0.19 -0.04 3.68 3.89 1u1iC1 PRO 829 HD3 0.01 0.24 0.26 -0.04 3.65 4.12 1u1iC1 LYS 830 H -0.04 0.14 0.07 -0.55 8.42 8.04 1u1iC1 LYS 830 HA -0.08 0.25 0.66 -0.75 4.32 4.40 1u1iC1 LYS 830 HB2 -0.08 0.00 0.08 -0.04 1.87 1.84 1u1iC1 LYS 830 HB3 -0.18 -0.02 0.11 -0.04 1.79 1.66 1u1iC1 LYS 830 HG2 -0.19 0.10 -0.22 -0.04 1.46 1.11 1u1iC1 LYS 830 HG3 -0.12 -0.00 0.00 -0.04 1.46 1.30 1u1iC1 LYS 830 HD2 -0.27 -0.03 -0.02 -0.04 1.69 1.33 1u1iC1 LYS 830 HD3 -0.69 0.02 -0.05 -0.04 1.68 0.92 1u1iC1 LYS 830 HE2 -0.14 0.06 -0.03 -0.04 2.99 2.83 1u1iC1 LYS 830 HE3 -0.12 -0.02 -0.02 -0.04 2.99 2.79 1u1iC1 ILE 831 H 0.00 0.08 -0.32 -0.55 8.25 7.47 1u1iC1 ILE 831 HA 0.03 0.04 0.46 -0.75 4.18 3.95 1u1iC1 ILE 831 HB 0.04 0.04 -0.08 -0.04 1.89 1.84 1u1iC1 ILE 831 HG12 0.01 -0.13 -0.02 -0.04 1.49 1.31 1u1iC1 ILE 831 HG13 0.02 0.08 -0.06 -0.04 1.21 1.21 1u1iC1 ILE 831 HG23 0.03 0.00 0.01 -0.04 0.93 0.93 1u1iC1 ILE 831 HD13 0.02 0.01 -0.00 -0.04 0.88 0.87 1u1iC1 GLY 832 H 0.06 0.16 0.07 -0.55 8.43 8.17 1u1iC1 GLY 832 HA2 0.09 0.01 0.31 -0.51 4.01 3.91 1u1iC1 GLY 832 HA3 0.09 0.19 0.60 -0.51 4.01 4.38 1u1iC1 LEU 833 H 0.07 0.40 -0.60 -0.55 8.37 7.69 1u1iC1 LEU 833 HA 0.14 -0.04 0.42 -0.75 4.35 4.12 1u1iC1 LEU 833 HB2 0.03 0.27 0.12 -0.04 1.64 2.02 1u1iC1 LEU 833 HB3 0.08 -0.11 -0.05 -0.04 1.64 1.53 1u1iC1 LEU 833 HG 0.04 0.11 -0.15 -0.04 1.64 1.60 1u1iC1 LEU 833 HD13 -0.07 0.01 -0.06 -0.04 0.93 0.77 1u1iC1 LEU 833 HD23 0.17 -0.03 -0.10 -0.04 0.89 0.89 1u1iC1 VAL 834 H 0.24 0.20 0.22 -0.55 8.24 8.35 1u1iC1 VAL 834 HA 0.26 0.11 0.44 -0.75 4.13 4.18 1u1iC1 VAL 834 HB 0.51 -0.06 0.09 -0.04 2.12 2.62 1u1iC1 VAL 834 HG13 0.30 0.02 -0.14 -0.04 0.97 1.11 1u1iC1 VAL 834 HG23 0.40 0.05 0.02 -0.04 0.95 1.38 1u1iC1 SER 835 H 0.17 0.02 -0.10 -0.55 8.46 8.01 1u1iC1 SER 835 HA -0.20 0.14 0.39 -0.75 4.49 4.06 1u1iC1 SER 835 HB2 -0.17 0.11 -0.04 -0.04 3.95 3.82 1u1iC1 SER 835 HB3 -0.33 0.05 0.07 -0.04 3.93 3.68 1u1iC1 GLU 836 H 0.11 0.12 -0.87 -0.55 8.60 7.41 1u1iC1 GLU 836 HA 0.06 0.18 0.60 -0.75 4.29 4.37 1u1iC1 GLU 836 HB2 0.04 0.17 0.00 -0.04 2.09 2.27 1u1iC1 GLU 836 HB3 0.01 -0.04 0.08 -0.04 1.99 2.01 1u1iC1 GLU 836 HG2 0.02 -0.14 -0.25 -0.04 2.34 1.93 1u1iC1 GLU 836 HG3 -0.08 0.02 -0.03 -0.04 2.34 2.21 1u1iC1 LEU 837 H 0.29 0.39 -0.37 -0.55 8.37 8.12 1u1iC1 LEU 837 HA 0.13 0.10 0.48 -0.75 4.35 4.31 1u1iC1 LEU 837 HB2 0.52 0.14 0.12 -0.04 1.64 2.38 1u1iC1 LEU 837 HB3 0.21 -0.10 0.07 -0.04 1.64 1.77 1u1iC1 LEU 837 HG 0.23 0.02 0.06 -0.04 1.64 1.91 1u1iC1 LEU 837 HD13 0.37 0.01 0.05 -0.04 0.93 1.32 1u1iC1 LEU 837 HD23 0.13 -0.01 0.01 -0.04 0.89 0.99 1u1iC1 PRO 838 HA 0.03 0.09 0.35 -0.51 4.44 4.40 1u1iC1 PRO 838 HB2 0.03 0.02 0.01 -0.04 2.28 2.29 1u1iC1 PRO 838 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 1u1iC1 PRO 838 HG2 0.04 0.02 0.08 -0.04 2.03 2.12 1u1iC1 PRO 838 HG3 0.04 0.07 0.10 -0.04 2.03 2.19 1u1iC1 PRO 838 HD2 0.08 0.06 0.18 -0.04 3.68 3.96 1u1iC1 PRO 838 HD3 0.07 0.14 0.24 -0.04 3.65 4.06 1u1iC1 HIS 839 H -0.01 0.02 -0.43 -0.55 8.41 7.46 1u1iC1 HIS 839 HA -0.17 0.14 0.66 -0.75 4.63 4.51 1u1iC1 HIS 839 HB2 -0.27 -0.04 0.04 -0.04 3.26 2.95 1u1iC1 HIS 839 HB3 -0.69 -0.03 0.01 -0.04 3.20 2.44 1u1iC1 HIS 839 HD2 -0.16 -0.03 0.04 -0.04 6.97 6.77 1u1iC1 HIS 839 HE1 0.01 0.30 0.18 -0.04 7.75 8.20 1u1iC1 PHE 840 H 0.00 0.45 -0.21 -0.55 8.34 8.03 1u1iC1 PHE 840 HA -0.57 0.30 1.00 -0.75 4.62 4.60 1u1iC1 PHE 840 HB2 -0.15 0.14 0.03 -0.04 3.15 3.12 1u1iC1 PHE 840 HB3 -0.65 -0.03 0.14 -0.04 3.06 2.48 1u1iC1 PHE 840 HD2 -0.39 0.04 -0.03 -0.04 7.28 6.86 1u1iC1 PHE 840 HE2 0.14 0.02 -0.06 -0.04 7.38 7.44 1u1iC1 PHE 840 HZ -0.19 -0.03 -0.15 -0.04 7.32 6.91 1u1iC1 GLU 841 H -0.02 0.19 -0.43 -0.55 8.60 7.79 1u1iC1 GLU 841 HA 0.04 -0.03 0.33 -0.75 4.29 3.88 1u1iC1 GLU 841 HB2 0.02 0.02 -0.06 -0.04 2.09 2.03 1u1iC1 GLU 841 HB3 0.02 -0.07 0.07 -0.04 1.99 1.97 1u1iC1 GLU 841 HG2 0.02 -0.06 0.01 -0.04 2.34 2.27 1u1iC1 GLU 841 HG3 -0.00 0.06 -0.03 -0.04 2.34 2.33 1u1iC1 GLY 842 H 0.04 0.06 0.17 -0.55 8.43 8.16 1u1iC1 GLY 842 HA2 0.03 -0.03 0.37 -0.51 4.01 3.88 1u1iC1 GLY 842 HA3 0.11 0.26 0.70 -0.51 4.01 4.57 1u1iC1 ILE 843 H 0.10 0.39 -0.05 -0.55 8.25 8.14 1u1iC1 ILE 843 HA 0.35 0.09 0.30 -0.75 4.18 4.17 1u1iC1 ILE 843 HB -0.02 0.15 0.11 -0.04 1.89 2.08 1u1iC1 ILE 843 HG12 -0.15 0.02 -0.06 -0.04 1.49 1.26 1u1iC1 ILE 843 HG13 0.13 -0.10 0.14 -0.04 1.21 1.33 1u1iC1 ILE 843 HG23 -0.05 0.01 -0.03 -0.04 0.93 0.82 1u1iC1 ILE 843 HD13 -0.40 0.01 -0.02 -0.04 0.88 0.43 1u1iC1 GLU 844 H 0.02 -0.04 -0.58 -0.55 8.60 7.45 1u1iC1 GLU 844 HA 0.00 0.14 0.03 -0.75 4.29 3.71 1u1iC1 GLU 844 HB2 0.01 -0.04 0.01 -0.04 2.09 2.03 1u1iC1 GLU 844 HB3 -0.02 0.02 -0.05 -0.04 1.99 1.89 1u1iC1 GLU 844 HG2 -0.02 0.06 0.07 -0.04 2.34 2.41 1u1iC1 GLU 844 HG3 0.02 -0.12 0.07 -0.04 2.34 2.26 1u1iC1 LYS 845 H -0.17 0.36 -0.22 -0.55 8.42 7.84 1u1iC1 LYS 845 HA -0.19 0.02 0.40 -0.75 4.32 3.80 1u1iC1 LYS 845 HB2 -0.55 0.20 0.15 -0.04 1.87 1.63 1u1iC1 LYS 845 HB3 -0.96 0.05 -0.07 -0.04 1.79 0.77 1u1iC1 LYS 845 HG2 -0.17 -0.03 0.05 -0.04 1.46 1.27 1u1iC1 LYS 845 HG3 -0.17 -0.05 0.05 -0.04 1.46 1.26 1u1iC1 LYS 845 HD2 -0.10 -0.05 0.02 -0.04 1.69 1.51 1u1iC1 LYS 845 HD3 -0.14 0.01 0.01 -0.04 1.68 1.52 1u1iC1 LYS 845 HE2 -0.20 0.04 -0.04 -0.04 2.99 2.75 1u1iC1 LYS 845 HE3 -0.38 0.06 -0.05 -0.04 2.99 2.58 1u1iC1 TYR 846 H -0.13 0.11 -0.29 -0.55 8.29 7.43 1u1iC1 TYR 846 HA 0.04 0.21 0.97 -0.75 4.56 5.03 1u1iC1 TYR 846 HB2 0.26 -0.02 -0.02 -0.04 3.06 3.24 1u1iC1 TYR 846 HB3 0.05 0.04 0.06 -0.04 2.98 3.08 1u1iC1 TYR 846 HD2 0.24 0.02 -0.05 -0.04 7.15 7.32 1u1iC1 TYR 846 HE2 0.14 -0.01 -0.08 -0.04 6.85 6.85 1u1iC1 ALA 847 H 0.16 0.56 0.04 -0.55 8.40 8.61 1u1iC1 ALA 847 HA 0.04 0.22 0.87 -0.75 4.34 4.71 1u1iC1 ALA 847 HB3 0.10 -0.07 0.11 -0.04 1.41 1.52 1u1iC1 PRO 848 HA -0.01 -0.15 0.37 -0.51 4.44 4.14 1u1iC1 PRO 848 HB2 -0.09 -0.02 -0.14 -0.04 2.28 1.98 1u1iC1 PRO 848 HB3 -0.04 -0.08 0.07 -0.04 2.02 1.93 1u1iC1 PRO 848 HG2 -0.07 -0.02 -0.02 -0.04 2.03 1.88 1u1iC1 PRO 848 HG3 -0.05 0.14 0.05 -0.04 2.03 2.12 1u1iC1 PRO 848 HD2 -0.05 0.14 -0.08 -0.04 3.68 3.65 1u1iC1 PRO 848 HD3 -0.01 0.09 -0.58 -0.04 3.65 3.10 1u1iC1 PHE 849 H 0.10 0.05 0.07 -0.55 8.34 8.01 1u1iC1 PHE 849 HA -0.26 0.20 0.58 -0.75 4.62 4.39 1u1iC1 PHE 849 HB2 0.00 -0.02 0.05 -0.04 3.15 3.14 1u1iC1 PHE 849 HB3 -0.01 -0.02 0.20 -0.04 3.06 3.19 1u1iC1 PHE 849 HD2 0.13 0.01 -0.04 -0.04 7.28 7.34 1u1iC1 PHE 849 HE2 0.20 -0.01 -0.01 -0.04 7.38 7.52 1u1iC1 PHE 849 HZ 0.16 -0.05 -0.09 -0.04 7.32 7.30 1u1iC1 SER 850 H -0.81 0.66 0.09 -0.55 8.46 7.84 1u1iC1 SER 850 HA -0.28 -0.01 0.65 -0.75 4.49 4.09 1u1iC1 SER 850 HB2 -0.14 -0.06 -0.27 -0.04 3.95 3.44 1u1iC1 SER 850 HB3 -0.24 0.14 -0.05 -0.04 3.93 3.75 1u1iC1 PHE 851 H -0.10 0.11 0.13 -0.55 8.34 7.93 1u1iC1 PHE 851 HA -0.29 0.52 1.11 -0.75 4.62 5.21 1u1iC1 PHE 851 HB2 -0.12 -0.10 -0.04 -0.04 3.15 2.85 1u1iC1 PHE 851 HB3 -0.95 -0.07 -0.10 -0.04 3.06 1.90 1u1iC1 PHE 851 HD2 -0.46 0.01 -0.15 -0.04 7.28 6.64 1u1iC1 PHE 851 HE2 -1.18 -0.02 -0.12 -0.04 7.38 6.02 1u1iC1 PHE 851 HZ -0.18 0.01 -0.09 -0.04 7.32 7.01 1u1iC1 GLU 852 H -0.21 0.53 0.35 -0.55 8.60 8.72 1u1iC1 GLU 852 HA 0.03 0.02 0.76 -0.75 4.29 4.35 1u1iC1 GLU 852 HB2 -0.03 0.19 0.05 -0.04 2.09 2.26 1u1iC1 GLU 852 HB3 0.17 -0.01 -0.00 -0.04 1.99 2.11 1u1iC1 GLU 852 HG2 0.05 0.02 0.12 -0.04 2.34 2.49 1u1iC1 GLU 852 HG3 -0.02 0.04 -0.15 -0.04 2.34 2.18 1u1iC1 PHE 853 H 0.25 0.15 0.17 -0.55 8.34 8.35 1u1iC1 PHE 853 HA 0.12 0.33 0.96 -0.75 4.62 5.28 1u1iC1 PHE 853 HB2 0.00 -0.02 0.04 -0.04 3.15 3.13 1u1iC1 PHE 853 HB3 -0.07 -0.05 0.11 -0.04 3.06 3.01 1u1iC1 PHE 853 HD2 -0.00 0.03 -0.04 -0.04 7.28 7.23 1u1iC1 PHE 853 HE2 -0.10 0.02 -0.12 -0.04 7.38 7.15 1u1iC1 PHE 853 HZ -0.50 0.02 -0.17 -0.04 7.32 6.63 1u1iC1 GLY 854 H -0.10 0.40 0.41 -0.55 8.43 8.59 1u1iC1 GLY 854 HA2 -0.30 -0.01 0.32 -0.51 4.01 3.50 1u1iC1 GLY 854 HA3 -0.59 0.16 0.42 -0.51 4.01 3.49 1u1iC1 GLY 855 H -1.23 0.28 0.18 -0.55 8.43 7.11 1u1iC1 GLY 855 HA2 -3.84 0.01 0.29 -0.51 4.01 -0.05 1u1iC1 GLY 855 HA3 -1.21 0.42 1.04 -0.51 4.01 3.75 1u1iC1 HIS 856 H -0.41 0.20 0.27 -0.55 8.41 7.93 1u1iC1 HIS 856 HA -0.11 0.36 0.86 -0.75 4.63 4.98 1u1iC1 HIS 856 HB2 -0.05 -0.10 0.17 -0.04 3.26 3.24 1u1iC1 HIS 856 HB3 0.15 -0.12 0.17 -0.04 3.20 3.35 1u1iC1 HIS 856 HD2 0.23 0.04 -0.10 -0.04 6.97 7.09 1u1iC1 HIS 856 HE1 0.54 0.13 -0.02 -0.04 7.75 8.35 1u1iC1 GLU 857 H 0.03 0.51 0.34 -0.55 8.60 8.94 1u1iC1 GLU 857 HA -0.09 -0.14 0.53 -0.75 4.29 3.84 1u1iC1 GLU 857 HB2 -0.45 -0.03 0.03 -0.04 2.09 1.61 1u1iC1 GLU 857 HB3 -0.45 0.20 -0.26 -0.04 1.99 1.44 1u1iC1 GLU 857 HG2 -0.72 0.21 -0.08 -0.04 2.34 1.72 1u1iC1 GLU 857 HG3 -0.12 -0.02 -0.08 -0.04 2.34 2.08 1u1iC1 ILE 858 H -0.03 0.04 0.15 -0.55 8.25 7.86 1u1iC1 ILE 858 HA 0.02 0.30 0.95 -0.75 4.18 4.69 1u1iC1 ILE 858 HB 0.02 0.07 0.11 -0.04 1.89 2.05 1u1iC1 ILE 858 HG12 -0.01 -0.07 -0.09 -0.04 1.49 1.28 1u1iC1 ILE 858 HG13 -0.00 0.06 -0.13 -0.04 1.21 1.10 1u1iC1 ILE 858 HG23 0.06 -0.02 -0.32 -0.04 0.93 0.61 1u1iC1 ILE 858 HD13 0.02 -0.00 -0.05 -0.04 0.88 0.81 1u1iC1 ARG 859 H 0.01 -0.09 0.04 -0.55 8.46 7.87 1u1iC1 ARG 859 HA 0.01 0.17 0.75 -0.75 4.34 4.52 1u1iC1 ARG 859 HB2 -0.01 -0.14 0.03 -0.04 1.90 1.75 1u1iC1 ARG 859 HB3 0.17 0.03 -0.02 -0.04 1.80 1.93 1u1iC1 ARG 859 HG2 -0.02 0.09 -0.15 -0.04 1.67 1.54 1u1iC1 ARG 859 HG3 -0.06 0.05 0.00 -0.04 1.67 1.62 1u1iC1 ARG 859 HD2 -0.40 0.08 -0.04 -0.04 3.22 2.82 1u1iC1 ARG 859 HD3 -0.30 -0.07 -0.06 -0.04 3.22 2.74 1u1iC1 LEU 860 H 0.03 0.16 0.09 -0.55 8.37 8.10 1u1iC1 LEU 860 HA 0.08 0.14 0.33 -0.75 4.35 4.14 1u1iC1 LEU 860 HB2 0.02 -0.06 0.20 -0.04 1.64 1.76 1u1iC1 LEU 860 HB3 0.02 0.02 0.11 -0.04 1.64 1.75 1u1iC1 LEU 860 HG 0.03 0.07 -0.08 -0.04 1.64 1.62 1u1iC1 LEU 860 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 1u1iC1 LEU 860 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 1u1iC1 LEU 861 H 0.18 0.36 0.21 -0.55 8.37 8.58 1u1iC1 LEU 861 HA -0.04 0.17 0.75 -0.75 4.35 4.47 1u1iC1 LEU 861 HB2 -0.48 0.05 -0.11 -0.04 1.64 1.07 1u1iC1 LEU 861 HB3 -0.32 -0.12 -0.08 -0.04 1.64 1.08 1u1iC1 LEU 861 HG -0.10 0.13 -0.07 -0.04 1.64 1.55 1u1iC1 LEU 861 HD13 -0.14 -0.03 -0.25 -0.04 0.93 0.47 1u1iC1 LEU 861 HD23 -0.25 -0.06 -0.24 -0.04 0.89 0.30 1u1iC1 SER 862 H -0.07 0.04 0.06 -0.55 8.46 7.94 1u1iC1 SER 862 HA 0.02 0.14 0.47 -0.75 4.49 4.36 1u1iC1 SER 862 HB2 -0.03 -0.16 0.20 -0.04 3.95 3.92 1u1iC1 SER 862 HB3 0.01 0.09 0.06 -0.04 3.93 4.06 1u1iC1 ASN 863 H -0.06 -0.15 0.03 -0.55 8.53 7.80 1u1iC1 ASN 863 HA 0.10 0.30 0.92 -0.75 4.76 5.32 1u1iC1 ASN 863 HB2 0.06 0.11 0.32 -0.04 2.88 3.34 1u1iC1 ASN 863 HB3 0.05 0.20 0.03 -0.04 2.79 3.03 1u1iC1 ASN 863 HD21 0.08 -0.04 0.06 -0.04 7.03 7.09 1u1iC1 ASN 863 HD22 0.04 0.19 0.02 -0.04 7.74 7.95 1u1iC1 ALA 864 H 0.07 0.64 0.32 -0.55 8.40 8.88 1u1iC1 ALA 864 HA -0.03 0.16 0.94 -0.75 4.34 4.67 1u1iC1 ALA 864 HB3 0.08 0.02 0.04 -0.04 1.41 1.52 1u1iC1 TYR 865 H 0.11 0.28 -0.00 -0.55 8.29 8.13 1u1iC1 TYR 865 HA -0.05 0.17 0.55 -0.75 4.56 4.48 1u1iC1 TYR 865 HB2 -0.04 0.15 0.04 -0.04 3.06 3.16 1u1iC1 TYR 865 HB3 -0.04 0.02 0.02 -0.04 2.98 2.93 1u1iC1 TYR 865 HD2 -0.06 0.01 -0.06 -0.04 7.15 7.00 1u1iC1 TYR 865 HE2 -0.09 0.01 -0.11 -0.04 6.85 6.62 1u1iC1 GLU 866 H -0.07 0.13 -0.14 -0.55 8.60 7.98 1u1iC1 GLU 866 HA -0.48 0.13 0.43 -0.75 4.29 3.61 1u1iC1 GLU 866 HB2 -0.13 -0.13 0.05 -0.04 2.09 1.84 1u1iC1 GLU 866 HB3 -0.15 0.05 0.05 -0.04 1.99 1.90 1u1iC1 GLU 866 HG2 0.07 0.02 0.04 -0.04 2.34 2.43 1u1iC1 GLU 866 HG3 -0.01 0.04 0.06 -0.04 2.34 2.38 1u1iC1 ALA 867 H -0.29 0.13 -0.82 -0.55 8.40 6.88 1u1iC1 ALA 867 HA -0.30 0.11 0.68 -0.75 4.34 4.07 1u1iC1 ALA 867 HB3 -0.54 0.09 0.05 -0.04 1.41 0.96 1u1iC1 ALA 868 H -0.16 0.18 -0.30 -0.55 8.40 7.56 1u1iC1 ALA 868 HA 0.14 0.04 0.54 -0.75 4.34 4.31 1u1iC1 ALA 868 HB3 0.05 0.05 0.11 -0.04 1.41 1.57 1u1iC1 LYS 869 H -0.36 0.61 0.01 -0.55 8.42 8.13 1u1iC1 LYS 869 HA -0.01 0.08 0.51 -0.75 4.32 4.15 1u1iC1 LYS 869 HB2 -0.42 0.01 0.04 -0.04 1.87 1.46 1u1iC1 LYS 869 HB3 -0.69 0.07 0.11 -0.04 1.79 1.25 1u1iC1 LYS 869 HG2 -0.10 0.03 -0.40 -0.04 1.46 0.95 1u1iC1 LYS 869 HG3 0.00 -0.03 -0.08 -0.04 1.46 1.31 1u1iC1 LYS 869 HD2 -0.29 -0.02 -0.03 -0.04 1.69 1.31 1u1iC1 LYS 869 HD3 -0.08 0.01 -0.05 -0.04 1.68 1.52 1u1iC1 LYS 869 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1u1iC1 LYS 869 HE3 0.02 0.01 -0.03 -0.04 2.99 2.94 1u1iC1 GLU 870 H -0.16 0.19 -0.52 -0.55 8.60 7.58 1u1iC1 GLU 870 HA -0.03 0.08 0.36 -0.75 4.29 3.95 1u1iC1 GLU 870 HB2 -0.14 0.11 0.13 -0.04 2.09 2.15 1u1iC1 GLU 870 HB3 -0.28 0.13 0.10 -0.04 1.99 1.89 1u1iC1 GLU 870 HG2 -0.33 -0.06 -0.17 -0.04 2.34 1.74 1u1iC1 GLU 870 HG3 -0.08 -0.03 -0.11 -0.04 2.34 2.09 1u1iC1 HIS 871 H -0.18 0.38 -0.16 -0.55 8.41 7.91 1u1iC1 HIS 871 HA -0.06 0.00 0.36 -0.75 4.63 4.18 1u1iC1 HIS 871 HB2 0.11 0.17 0.04 -0.04 3.26 3.54 1u1iC1 HIS 871 HB3 -0.07 -0.11 0.07 -0.04 3.20 3.05 1u1iC1 HIS 871 HD2 -0.14 -0.04 0.05 -0.04 6.97 6.80 1u1iC1 HIS 871 HE1 0.19 0.45 0.12 -0.04 7.75 8.46 1u1iC1 TRP 872 H 0.32 0.28 -0.77 -0.55 7.97 7.26 1u1iC1 TRP 872 HA -0.03 -0.17 0.56 -0.75 4.62 4.22 1u1iC1 TRP 872 HB2 0.18 0.10 0.09 -0.04 3.23 3.56 1u1iC1 TRP 872 HB3 0.06 0.17 0.14 -0.04 3.23 3.56 1u1iC1 TRP 872 HD1 -0.22 -0.10 -0.01 -0.04 7.22 6.85 1u1iC1 TRP 872 HE1 0.13 0.78 0.07 -0.04 10.20 11.14 1u1iC1 TRP 872 HE3 0.02 0.11 -0.17 -0.04 7.59 7.50 1u1iC1 TRP 872 HZ2 0.06 -0.10 0.03 -0.04 7.44 7.38 1u1iC1 TRP 872 HZ3 0.02 0.01 -0.03 -0.04 7.13 7.09 1u1iC1 TRP 872 HH2 0.03 -0.00 0.01 -0.04 7.19 7.18 1u1iC1 GLU 873 H 0.23 0.53 -0.05 -0.55 8.60 8.77 1u1iC1 GLU 873 HA -0.21 0.04 0.44 -0.75 4.29 3.81 1u1iC1 GLU 873 HB2 0.01 0.01 0.08 -0.04 2.09 2.15 1u1iC1 GLU 873 HB3 0.02 -0.03 0.07 -0.04 1.99 2.02 1u1iC1 GLU 873 HG2 0.23 0.41 0.26 -0.04 2.34 3.20 1u1iC1 GLU 873 HG3 0.09 -0.08 0.06 -0.04 2.34 2.37 1u1iC1 LEU 874 H -0.06 0.18 -0.28 -0.55 8.37 7.66 1u1iC1 LEU 874 HA -0.12 0.10 0.42 -0.75 4.35 3.99 1u1iC1 LEU 874 HB2 -0.08 0.01 0.16 -0.04 1.64 1.68 1u1iC1 LEU 874 HB3 -0.11 -0.07 0.02 -0.04 1.64 1.43 1u1iC1 LEU 874 HG -0.06 0.09 0.02 -0.04 1.64 1.65 1u1iC1 LEU 874 HD13 -0.12 -0.04 0.01 -0.04 0.93 0.75 1u1iC1 LEU 874 HD23 -0.07 0.02 -0.01 -0.04 0.89 0.79 1u1iC1 ASN 875 H -0.23 0.37 0.03 -0.55 8.53 8.17 1u1iC1 ASN 875 HA -0.21 0.25 0.91 -0.75 4.76 4.96 1u1iC1 ASN 875 HB2 -0.44 -0.05 0.09 -0.04 2.88 2.45 1u1iC1 ASN 875 HB3 -0.26 -0.02 0.05 -0.04 2.79 2.53 1u1iC1 ASN 875 HD21 -0.20 -0.16 0.09 -0.04 7.03 6.72 1u1iC1 ASN 875 HD22 -0.25 0.41 0.19 -0.04 7.74 8.05 1u1iC1 ARG 876 H -0.52 0.19 0.24 -0.55 8.46 7.82 1u1iC1 ARG 876 HA -1.49 -0.03 0.42 -0.75 4.34 2.49 1u1iC1 ARG 876 HB2 -0.39 0.12 0.22 -0.04 1.90 1.81 1u1iC1 ARG 876 HB3 -0.72 -0.11 0.14 -0.04 1.80 1.07 1u1iC1 ARG 876 HG2 -0.68 0.08 -0.47 -0.04 1.67 0.56 1u1iC1 ARG 876 HG3 -0.45 -0.01 -0.21 -0.04 1.67 0.96 1u1iC1 ARG 876 HD2 -0.87 -0.11 -0.01 -0.04 3.22 2.19 1u1iC1 ARG 876 HD3 -2.66 -0.04 -0.03 -0.04 3.22 0.44 1u1iC1 HIS 877 H -0.08 0.01 -0.10 -0.55 8.41 7.69 1u1iC1 HIS 877 HA -0.18 0.18 0.30 -0.75 4.63 4.18 1u1iC1 HIS 877 HB2 -0.14 0.02 0.09 -0.04 3.26 3.20 1u1iC1 HIS 877 HB3 -0.19 -0.05 -0.01 -0.04 3.20 2.91 1u1iC1 HIS 877 HD2 -0.01 -0.08 -0.13 -0.04 6.97 6.70 1u1iC1 HIS 877 HE1 0.08 0.03 -0.10 -0.04 7.75 7.72 1u1iC1 PHE 878 H -0.12 0.14 -0.54 -0.55 8.34 7.26 1u1iC1 PHE 878 HA 0.10 0.13 0.44 -0.75 4.62 4.53 1u1iC1 PHE 878 HB2 0.06 0.03 -0.06 -0.04 3.15 3.14 1u1iC1 PHE 878 HB3 -0.00 0.11 0.07 -0.04 3.06 3.20 1u1iC1 PHE 878 HD2 -0.04 0.08 -0.21 -0.04 7.28 7.07 1u1iC1 PHE 878 HE2 -0.23 0.01 -0.10 -0.04 7.38 7.02 1u1iC1 PHE 878 HZ 0.11 0.00 -0.13 -0.04 7.32 7.26 1u1iC1 ASP 879 H 0.25 0.15 0.10 -0.55 8.40 8.36 1u1iC1 ASP 879 HA 0.30 0.12 0.37 -0.75 4.63 4.67 1u1iC1 ASP 879 HB2 0.12 -0.11 0.05 -0.04 2.71 2.73 1u1iC1 ASP 879 HB3 0.13 0.02 0.14 -0.04 2.70 2.95 1u1iC1 ARG 880 H 0.29 0.21 0.20 -0.55 8.46 8.60 1u1iC1 ARG 880 HA -0.25 0.10 0.37 -0.75 4.34 3.81 1u1iC1 ARG 880 HB2 -0.13 0.02 0.11 -0.04 1.90 1.86 1u1iC1 ARG 880 HB3 0.32 0.07 0.15 -0.04 1.80 2.31 1u1iC1 ARG 880 HG2 0.15 0.03 0.08 -0.04 1.67 1.88 1u1iC1 ARG 880 HG3 0.05 -0.02 -0.10 -0.04 1.67 1.56 1u1iC1 ARG 880 HD2 0.08 0.04 -0.00 -0.04 3.22 3.30 1u1iC1 ARG 880 HD3 0.02 0.01 -0.07 -0.04 3.22 3.14 1u1iC1 GLU 881 H 0.06 0.07 -0.32 -0.55 8.60 7.85 1u1iC1 GLU 881 HA -0.02 0.10 0.44 -0.75 4.29 4.05 1u1iC1 GLU 881 HB2 0.01 0.11 -0.09 -0.04 2.09 2.08 1u1iC1 GLU 881 HB3 0.01 0.06 0.07 -0.04 1.99 2.09 1u1iC1 GLU 881 HG2 0.04 0.05 0.03 -0.04 2.34 2.42 1u1iC1 GLU 881 HG3 0.06 -0.22 0.03 -0.04 2.34 2.17 1u1iC1 ILE 882 H 0.01 0.26 -0.21 -0.55 8.25 7.75 1u1iC1 ILE 882 HA -0.05 0.13 0.38 -0.75 4.18 3.89 1u1iC1 ILE 882 HB -0.05 0.10 -0.01 -0.04 1.89 1.89 1u1iC1 ILE 882 HG12 -0.03 0.08 -0.04 -0.04 1.49 1.45 1u1iC1 ILE 882 HG13 -0.01 -0.01 -0.06 -0.04 1.21 1.09 1u1iC1 ILE 882 HG23 -0.19 0.01 -0.16 -0.04 0.93 0.54 1u1iC1 ILE 882 HD13 0.06 -0.02 0.01 -0.04 0.88 0.89 1u1iC1 LEU 883 H -0.12 0.19 -0.42 -0.55 8.37 7.47 1u1iC1 LEU 883 HA -0.14 0.12 0.45 -0.75 4.35 4.03 1u1iC1 LEU 883 HB2 -0.24 0.04 -0.04 -0.04 1.64 1.36 1u1iC1 LEU 883 HB3 -0.33 0.05 0.06 -0.04 1.64 1.38 1u1iC1 LEU 883 HG 0.07 -0.01 -0.21 -0.04 1.64 1.45 1u1iC1 LEU 883 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.76 1u1iC1 LEU 883 HD23 -0.53 -0.01 -0.09 -0.04 0.89 0.22 1u1iC1 GLU 884 H -0.14 0.46 0.04 -0.55 8.60 8.42 1u1iC1 GLU 884 HA -0.14 0.01 0.41 -0.75 4.29 3.83 1u1iC1 GLU 884 HB2 -0.07 0.06 0.12 -0.04 2.09 2.15 1u1iC1 GLU 884 HB3 -0.08 -0.00 0.03 -0.04 1.99 1.90 1u1iC1 GLU 884 HG2 -0.08 -0.03 0.05 -0.04 2.34 2.24 1u1iC1 GLU 884 HG3 -0.14 -0.03 0.13 -0.04 2.34 2.27 1u1iC1 ALA 885 H -0.08 0.35 -0.31 -0.55 8.40 7.82 1u1iC1 ALA 885 HA -0.06 0.04 0.42 -0.75 4.34 3.98 1u1iC1 ALA 885 HB3 -0.04 0.03 0.08 -0.04 1.41 1.43 1u1iC1 VAL 886 H -0.09 0.35 -0.32 -0.55 8.24 7.63 1u1iC1 VAL 886 HA -0.05 0.11 0.82 -0.75 4.13 4.25 1u1iC1 VAL 886 HB -0.09 0.03 0.11 -0.04 2.12 2.14 1u1iC1 VAL 886 HG13 -0.03 -0.03 0.09 -0.04 0.97 0.95 1u1iC1 VAL 886 HG23 -0.06 0.08 -0.04 -0.04 0.95 0.89 1u1iC1 LYS 887 H -0.15 0.38 -0.78 -0.55 8.42 7.32 1u1iC1 LYS 887 HA -0.32 -0.05 0.32 -0.75 4.32 3.51 1u1iC1 LYS 887 HB2 -0.58 -0.10 0.08 -0.04 1.87 1.23 1u1iC1 LYS 887 HB3 -0.29 0.60 0.29 -0.04 1.79 2.35 1u1iC1 LYS 887 HG2 -0.40 0.01 -0.38 -0.04 1.46 0.65 1u1iC1 LYS 887 HG3 -1.23 -0.13 -0.04 -0.04 1.46 0.01 1u1iC1 LYS 887 HD2 -0.37 -0.05 0.01 -0.04 1.69 1.24 1u1iC1 LYS 887 HD3 -0.24 0.06 0.01 -0.04 1.68 1.47 1u1iC1 LYS 887 HE2 -0.20 0.02 -0.04 -0.04 2.99 2.72 1u1iC1 LYS 887 HE3 -0.37 -0.07 -0.04 -0.04 2.99 2.47 1u1iC1 SER 888 H -0.13 0.25 -0.28 -0.55 8.46 7.74 1u1iC1 SER 888 HA -0.11 0.05 0.41 -0.75 4.49 4.08 1u1iC1 SER 888 HB2 -0.05 0.04 0.11 -0.04 3.95 4.01 1u1iC1 SER 888 HB3 -0.05 0.03 -0.00 -0.04 3.93 3.87 1u1iC1 ASP 889 H -0.04 0.18 -0.08 -0.55 8.40 7.91 1u1iC1 ASP 889 HA 0.02 0.08 0.36 -0.75 4.63 4.33 1u1iC1 ASP 889 HB2 0.01 0.07 0.07 -0.04 2.71 2.82 1u1iC1 ASP 889 HB3 0.05 0.04 0.06 -0.04 2.70 2.81 1u1iC1 LEU 890 H -0.01 0.33 -0.49 -0.55 8.37 7.65 1u1iC1 LEU 890 HA 0.05 0.11 0.59 -0.75 4.35 4.35 1u1iC1 LEU 890 HB2 0.10 0.10 -0.01 -0.04 1.64 1.79 1u1iC1 LEU 890 HB3 0.07 -0.20 -0.09 -0.04 1.64 1.38 1u1iC1 LEU 890 HG 0.01 0.23 -0.06 -0.04 1.64 1.78 1u1iC1 LEU 890 HD13 -0.01 -0.03 -0.15 -0.04 0.93 0.70 1u1iC1 LEU 890 HD23 0.01 -0.02 -0.27 -0.04 0.89 0.57 1u1iC1 GLU 891 H -0.01 0.57 -0.08 -0.55 8.60 8.53 1u1iC1 GLU 891 HA 0.06 -0.19 0.54 -0.75 4.29 3.95 1u1iC1 GLU 891 HB2 -0.05 0.18 0.26 -0.04 2.09 2.43 1u1iC1 GLU 891 HB3 -0.00 0.03 0.01 -0.04 1.99 1.99 1u1iC1 GLU 891 HG2 0.02 -0.03 0.09 -0.04 2.34 2.38 1u1iC1 GLU 891 HG3 0.05 -0.16 0.10 -0.04 2.34 2.28 1u1iC1 GLY 892 H 0.03 0.24 -0.35 -0.55 8.43 7.80 1u1iC1 GLY 892 HA2 0.04 0.08 0.52 -0.51 4.01 4.14 1u1iC1 GLY 892 HA3 0.05 0.06 0.24 -0.51 4.01 3.85 1u1iC1 ILE 893 H 0.06 0.06 -0.17 -0.55 8.25 7.66 1u1iC1 ILE 893 HA 0.05 0.16 0.60 -0.75 4.18 4.25 1u1iC1 ILE 893 HB 0.06 -0.08 0.21 -0.04 1.89 2.04 1u1iC1 ILE 893 HG12 0.12 0.14 0.01 -0.04 1.49 1.72 1u1iC1 ILE 893 HG13 0.08 0.01 0.11 -0.04 1.21 1.37 1u1iC1 ILE 893 HG23 0.01 -0.01 -0.27 -0.04 0.93 0.62 1u1iC1 ILE 893 HD13 0.10 -0.03 -0.07 -0.04 0.88 0.84 1u1iC1 VAL 894 H 0.01 0.27 0.12 -0.55 8.24 8.09 1u1iC1 VAL 894 HA 0.12 0.01 0.82 -0.75 4.13 4.32 1u1iC1 VAL 894 HB 0.03 -0.01 0.18 -0.04 2.12 2.28 1u1iC1 VAL 894 HG13 0.06 0.08 0.06 -0.04 0.97 1.13 1u1iC1 VAL 894 HG23 0.05 0.07 -0.24 -0.04 0.95 0.79 1u1iC1 ALA 895 H 0.00 0.05 -0.11 -0.55 8.40 7.80 1u1iC1 ALA 895 HA -0.32 0.12 0.45 -0.75 4.34 3.83 1u1iC1 ALA 895 HB3 -0.64 -0.05 -0.17 -0.04 1.41 0.51 1u1iC1 ARG 896 H -0.29 0.45 0.38 -0.55 8.46 8.45 1u1iC1 ARG 896 HA -0.05 0.22 0.90 -0.75 4.34 4.67 1u1iC1 ARG 896 HB2 -0.13 -0.02 0.05 -0.04 1.90 1.76 1u1iC1 ARG 896 HB3 -0.04 0.01 -0.01 -0.04 1.80 1.73 1u1iC1 ARG 896 HG2 0.02 -0.02 0.04 -0.04 1.67 1.66 1u1iC1 ARG 896 HG3 -0.00 0.16 -0.18 -0.04 1.67 1.61 1u1iC1 ARG 896 HD2 0.08 -0.06 -0.02 -0.04 3.22 3.19 1u1iC1 ARG 896 HD3 0.07 0.02 -0.00 -0.04 3.22 3.26 1u1iC1 LYS 897 H 0.01 0.18 0.12 -0.55 8.42 8.18 1u1iC1 LYS 897 HA 0.03 0.04 0.43 -0.75 4.32 4.08 1u1iC1 LYS 897 HB2 0.03 0.03 0.12 -0.04 1.87 2.01 1u1iC1 LYS 897 HB3 0.05 0.01 0.15 -0.04 1.79 1.97 1u1iC1 LYS 897 HG2 0.06 0.05 -0.18 -0.04 1.46 1.36 1u1iC1 LYS 897 HG3 0.04 -0.06 -0.01 -0.04 1.46 1.39 1u1iC1 LYS 897 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 1u1iC1 LYS 897 HD3 0.03 0.07 -0.02 -0.04 1.68 1.72 1u1iC1 LYS 897 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 1u1iC1 LYS 897 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.93 1u1iC1 GLY 898 H 0.11 0.35 0.32 -0.55 8.43 8.66 1u1iC1 GLY 898 HA2 0.43 0.24 0.82 -0.51 4.01 4.99 1u1iC1 GLY 898 HA3 0.34 -0.15 0.43 -0.51 4.01 4.13 1u1iC1 THR 899 H 0.15 0.18 0.19 -0.55 8.28 8.25 1u1iC1 THR 899 HA 0.03 0.06 0.98 -0.75 4.39 4.70 1u1iC1 THR 899 HB -0.06 0.13 -0.03 -0.04 4.32 4.32 1u1iC1 THR 899 HG23 -0.28 -0.00 -0.03 -0.04 1.22 0.86 1u1iC1 ALA 900 H 0.02 0.12 0.05 -0.55 8.40 8.04 1u1iC1 ALA 900 HA 0.06 0.13 0.63 -0.75 4.34 4.40 1u1iC1 ALA 900 HB3 0.04 0.04 0.04 -0.04 1.41 1.48 1u1iC1 LEU 901 H 0.01 0.10 -0.05 -0.55 8.37 7.89 1u1iC1 LEU 901 HA -0.00 0.10 0.61 -0.75 4.35 4.31 1u1iC1 LEU 901 HB2 -0.03 -0.13 0.00 -0.04 1.64 1.44 1u1iC1 LEU 901 HB3 -0.01 0.05 -0.06 -0.04 1.64 1.58 1u1iC1 LEU 901 HG -0.02 0.25 -0.06 -0.04 1.64 1.77 1u1iC1 LEU 901 HD13 -0.02 0.01 0.04 -0.04 0.93 0.92 1u1iC1 LEU 901 HD23 -0.04 -0.04 -0.06 -0.04 0.89 0.71 1u1iC1 ASN 902 H 0.00 0.16 0.20 -0.55 8.53 8.35 1u1iC1 ASN 902 HA 0.01 -0.03 0.42 -0.75 4.76 4.40 1u1iC1 ASN 902 HB2 0.02 0.21 -0.01 -0.04 2.88 3.06 1u1iC1 ASN 902 HB3 0.01 -0.05 0.19 -0.04 2.79 2.90 1u1iC1 ASN 902 HD21 -0.03 -0.03 0.19 -0.04 7.03 7.12 1u1iC1 ASN 902 HD22 0.01 0.11 0.05 -0.04 7.74 7.87 1u1iC1 CYS 903 H 0.01 0.15 0.02 -0.55 8.50 8.14 1u1iC1 CYS 903 HA 0.03 0.20 0.84 -0.75 4.58 4.89 1u1iC1 CYS 903 HB2 0.03 -0.04 -0.19 -0.04 2.97 2.73 1u1iC1 CYS 903 HB3 0.03 0.06 0.17 -0.04 2.97 3.19 1u1iC1 GLY 904 H 0.01 0.07 0.01 -0.55 8.43 7.97 1u1iC1 GLY 904 HA2 0.01 0.03 0.42 -0.51 4.01 3.95 1u1iC1 GLY 904 HA3 0.01 0.09 0.49 -0.51 4.01 4.09 1u1iC1 SER 905 H 0.00 0.16 0.16 -0.55 8.46 8.24 1u1iC1 SER 905 HA -0.00 0.23 0.81 -0.75 4.49 4.77 1u1iC1 SER 905 HB2 -0.00 -0.05 0.18 -0.04 3.95 4.03 1u1iC1 SER 905 HB3 -0.00 0.07 0.22 -0.04 3.93 4.17 1u1iC1 GLY 906 H -0.00 -0.00 -0.58 -0.55 8.43 7.30 1u1iC1 GLY 906 HA2 -0.02 0.18 0.69 -0.51 4.01 4.35 1u1iC1 GLY 906 HA3 -0.01 0.03 0.40 -0.51 4.01 3.91 1u1iC1 ILE 907 H -0.00 0.08 -0.55 -0.55 8.25 7.23 1u1iC1 ILE 907 HA -0.00 0.10 0.80 -0.75 4.18 4.32 1u1iC1 ILE 907 HB 0.00 0.01 0.10 -0.04 1.89 1.96 1u1iC1 ILE 907 HG12 0.01 -0.02 -0.17 -0.04 1.49 1.26 1u1iC1 ILE 907 HG13 0.01 0.60 0.06 -0.04 1.21 1.83 1u1iC1 ILE 907 HG23 -0.00 -0.03 -0.06 -0.04 0.93 0.79 1u1iC1 ILE 907 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 1u1iC1 LYS 908 H -0.01 0.15 -0.08 -0.55 8.42 7.93 1u1iC1 LYS 908 HA -0.00 -0.03 0.38 -0.75 4.32 3.91 1u1iC1 LYS 908 HB2 -0.01 0.08 -0.53 -0.04 1.87 1.38 1u1iC1 LYS 908 HB3 -0.00 0.00 0.04 -0.04 1.79 1.79 1u1iC1 LYS 908 HG2 0.00 -0.08 0.03 -0.04 1.46 1.37 1u1iC1 LYS 908 HG3 -0.00 0.11 0.14 -0.04 1.46 1.67 1u1iC1 LYS 908 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.58 1u1iC1 LYS 908 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.63 1u1iC1 LYS 908 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1u1iC1 LYS 908 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1u1iC1 GLU 909 H -0.01 -0.14 0.16 -0.55 8.60 8.06 1u1iC1 GLU 909 HA 0.02 0.14 0.38 -0.75 4.29 4.08 1u1iC1 GLU 909 HB2 -0.02 -0.11 -0.26 -0.04 2.09 1.66 1u1iC1 GLU 909 HB3 -0.02 -0.02 0.11 -0.04 1.99 2.02 1u1iC1 GLU 909 HG2 0.06 0.41 0.32 -0.04 2.34 3.09 1u1iC1 GLU 909 HG3 0.15 -0.08 0.02 -0.04 2.34 2.38 1u1iC1 LEU 910 H -0.00 -0.06 0.08 -0.55 8.37 7.84 1u1iC1 LEU 910 HA -0.00 0.17 0.90 -0.75 4.35 4.66 1u1iC1 LEU 910 HB2 -0.01 -0.02 0.16 -0.04 1.64 1.73 1u1iC1 LEU 910 HB3 -0.00 0.24 0.17 -0.04 1.64 2.01 1u1iC1 LEU 910 HG -0.02 0.11 0.07 -0.04 1.64 1.75 1u1iC1 LEU 910 HD13 -0.04 0.17 0.01 -0.04 0.93 1.03 1u1iC1 LEU 910 HD23 -0.06 -0.09 -0.22 -0.04 0.89 0.47 1u1iC1 GLY 911 H 0.01 0.20 0.06 -0.55 8.43 8.15 1u1iC1 GLY 911 HA2 0.01 0.06 0.37 -0.51 4.01 3.94 1u1iC1 GLY 911 HA3 0.01 0.05 0.31 -0.51 4.01 3.87 1u1iC1 ASP 912 H 0.01 0.02 -0.28 -0.55 8.40 7.60 1u1iC1 ASP 912 HA 0.01 0.13 0.79 -0.75 4.63 4.81 1u1iC1 ASP 912 HB2 0.01 -0.02 0.05 -0.04 2.71 2.71 1u1iC1 ASP 912 HB3 0.01 0.00 0.02 -0.04 2.70 2.69 1u1iC1 ILE 913 H 0.01 0.08 0.13 -0.55 8.25 7.93 1u1iC1 ILE 913 HA 0.01 0.17 0.61 -0.75 4.18 4.22 1u1iC1 ILE 913 HB 0.01 0.19 -0.53 -0.04 1.89 1.52 1u1iC1 ILE 913 HG12 0.01 -0.03 0.03 -0.04 1.49 1.45 1u1iC1 ILE 913 HG13 0.01 -0.15 0.16 -0.04 1.21 1.19 1u1iC1 ILE 913 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.81 1u1iC1 ILE 913 HD13 0.00 0.01 0.11 -0.04 0.88 0.97 1u1iC1 LYS 914 H 0.01 0.08 0.07 -0.55 8.42 8.02 1u1iC1 LYS 914 HA 0.01 0.03 0.49 -0.75 4.32 4.09 1u1iC1 LYS 914 HB2 0.01 -0.03 0.16 -0.04 1.87 1.97 1u1iC1 LYS 914 HB3 0.01 0.10 0.08 -0.04 1.79 1.94 1u1iC1 LYS 914 HG2 0.01 -0.08 0.05 -0.04 1.46 1.40 1u1iC1 LYS 914 HG3 0.01 -0.00 0.06 -0.04 1.46 1.48 1u1iC1 LYS 914 HD2 0.01 0.22 -0.19 -0.04 1.69 1.68 1u1iC1 LYS 914 HD3 0.01 -0.01 0.06 -0.04 1.68 1.69 1u1iC1 LYS 914 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1u1iC1 LYS 914 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 1u1iC1 THR 915 H 0.02 0.49 0.21 -0.55 8.28 8.44 1u1iC1 THR 915 HA 0.03 0.22 0.51 -0.75 4.39 4.39 1u1iC1 THR 915 HB 0.04 0.20 0.21 -0.04 4.32 4.73 1u1iC1 THR 915 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.09 1u1iC1 LEU 916 H 0.03 0.09 0.21 -0.55 8.37 8.15 1u1iC1 LEU 916 HA 0.02 0.22 0.34 -0.75 4.35 4.18 1u1iC1 LEU 916 HB2 0.01 -0.06 0.30 -0.04 1.64 1.85 1u1iC1 LEU 916 HB3 -0.01 -0.22 0.20 -0.04 1.64 1.57 1u1iC1 LEU 916 HG -0.03 -0.07 -0.05 -0.04 1.64 1.45 1u1iC1 LEU 916 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.75 1u1iC1 LEU 916 HD23 0.02 0.02 -0.21 -0.04 0.89 0.68 1u1iC1 GLU 917 H -0.00 0.05 0.06 -0.55 8.60 8.15 1u1iC1 GLU 917 HA -0.01 0.05 0.39 -0.75 4.29 3.97 1u1iC1 GLU 917 HB2 -0.01 -0.09 0.09 -0.04 2.09 2.04 1u1iC1 GLU 917 HB3 -0.01 0.06 -0.04 -0.04 1.99 1.96 1u1iC1 GLU 917 HG2 -0.01 0.03 0.13 -0.04 2.34 2.45 1u1iC1 GLU 917 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 1u1iC1 GLY 918 H 0.01 -0.09 -0.71 -0.55 8.43 7.09 1u1iC1 GLY 918 HA2 0.00 0.07 0.36 -0.51 4.01 3.92 1u1iC1 GLY 918 HA3 0.01 -0.11 0.21 -0.51 4.01 3.61 1u1iC1 GLU 919 H 0.01 0.52 -0.55 -0.55 8.60 8.03 1u1iC1 GLU 919 HA 0.01 0.11 0.52 -0.75 4.29 4.17 1u1iC1 GLU 919 HB2 0.01 0.02 0.02 -0.04 2.09 2.10 1u1iC1 GLU 919 HB3 0.01 -0.05 0.11 -0.04 1.99 2.02 1u1iC1 GLU 919 HG2 0.01 -0.07 -0.09 -0.04 2.34 2.15 1u1iC1 GLU 919 HG3 0.01 0.27 -0.14 -0.04 2.34 2.44 1u1iC1 GLY 920 H -0.00 0.44 -0.49 -0.55 8.43 7.83 1u1iC1 GLY 920 HA2 -0.01 -0.00 0.32 -0.51 4.01 3.81 1u1iC1 GLY 920 HA3 -0.00 0.04 0.42 -0.51 4.01 3.95 1u1iC1 LEU 921 H -0.01 0.03 -0.03 -0.55 8.37 7.82 1u1iC1 LEU 921 HA -0.01 0.23 0.76 -0.75 4.35 4.58 1u1iC1 LEU 921 HB2 -0.00 0.17 -0.17 -0.04 1.64 1.59 1u1iC1 LEU 921 HB3 -0.01 -0.07 -0.22 -0.04 1.64 1.29 1u1iC1 LEU 921 HG -0.00 -0.06 -0.04 -0.04 1.64 1.49 1u1iC1 LEU 921 HD13 0.01 0.09 -0.20 -0.04 0.93 0.79 1u1iC1 LEU 921 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.69 1u1iC1 SER 922 H -0.02 0.14 0.14 -0.55 8.46 8.17 1u1iC1 SER 922 HA -0.04 0.23 0.83 -0.75 4.49 4.75 1u1iC1 SER 922 HB2 -0.04 0.06 0.14 -0.04 3.95 4.07 1u1iC1 SER 922 HB3 -0.03 0.15 0.07 -0.04 3.93 4.09 1u1iC1 LEU 923 H -0.07 0.24 0.13 -0.55 8.37 8.12 1u1iC1 LEU 923 HA -0.09 0.03 0.39 -0.75 4.35 3.92 1u1iC1 LEU 923 HB2 -0.12 -0.02 0.16 -0.04 1.64 1.62 1u1iC1 LEU 923 HB3 -0.15 0.23 0.08 -0.04 1.64 1.76 1u1iC1 LEU 923 HG -0.22 0.00 -0.05 -0.04 1.64 1.33 1u1iC1 LEU 923 HD13 -0.11 -0.01 -0.09 -0.04 0.93 0.67 1u1iC1 LEU 923 HD23 -0.21 -0.00 -0.18 -0.04 0.89 0.45 1u1iC1 ALA 924 H -0.07 0.14 -0.11 -0.55 8.40 7.82 1u1iC1 ALA 924 HA -0.05 0.12 0.38 -0.75 4.34 4.04 1u1iC1 ALA 924 HB3 -0.04 0.04 0.06 -0.04 1.41 1.43 1u1iC1 GLU 925 H -0.03 0.07 -0.13 -0.55 8.60 7.97 1u1iC1 GLU 925 HA -0.00 0.12 0.42 -0.75 4.29 4.07 1u1iC1 GLU 925 HB2 -0.01 0.03 -0.02 -0.04 2.09 2.05 1u1iC1 GLU 925 HB3 -0.00 0.09 0.09 -0.04 1.99 2.12 1u1iC1 GLU 925 HG2 -0.01 0.07 0.04 -0.04 2.34 2.40 1u1iC1 GLU 925 HG3 -0.02 -0.17 0.11 -0.04 2.34 2.23 1u1iC1 MET 926 H -0.03 0.54 -0.26 -0.55 8.47 8.18 1u1iC1 MET 926 HA 0.00 0.07 0.50 -0.75 4.52 4.34 1u1iC1 MET 926 HB2 -0.05 0.10 0.09 -0.04 2.15 2.25 1u1iC1 MET 926 HB3 -0.04 -0.12 -0.06 -0.04 2.03 1.78 1u1iC1 MET 926 HG2 -0.01 0.00 -0.14 -0.04 2.63 2.43 1u1iC1 MET 926 HG3 -0.03 0.42 -0.26 -0.04 2.56 2.65 1u1iC1 MET 926 HE3 -0.06 -0.01 -0.31 -0.04 2.10 1.68 1u1iC1 VAL 927 H -0.03 0.67 -0.04 -0.55 8.24 8.29 1u1iC1 VAL 927 HA 0.01 -0.05 0.47 -0.75 4.13 3.81 1u1iC1 VAL 927 HB 0.01 0.17 0.14 -0.04 2.12 2.39 1u1iC1 VAL 927 HG13 0.18 -0.00 -0.08 -0.04 0.97 1.03 1u1iC1 VAL 927 HG23 -0.07 0.09 0.07 -0.04 0.95 1.00 1u1iC1 SER 928 H 0.01 0.39 -0.24 -0.55 8.46 8.07 1u1iC1 SER 928 HA 0.03 0.06 0.37 -0.75 4.49 4.20 1u1iC1 SER 928 HB2 0.01 0.00 0.06 -0.04 3.95 3.98 1u1iC1 SER 928 HB3 0.01 -0.03 0.16 -0.04 3.93 4.04 1u1iC1 ARG 929 H 0.03 0.45 -0.27 -0.55 8.46 8.12 1u1iC1 ARG 929 HA 0.05 0.06 0.47 -0.75 4.34 4.17 1u1iC1 ARG 929 HB2 0.07 0.03 0.20 -0.04 1.90 2.16 1u1iC1 ARG 929 HB3 0.09 -0.02 0.02 -0.04 1.80 1.85 1u1iC1 ARG 929 HG2 0.03 0.14 0.13 -0.04 1.67 1.93 1u1iC1 ARG 929 HG3 0.03 -0.09 0.03 -0.04 1.67 1.60 1u1iC1 ARG 929 HD2 0.05 -0.01 -0.00 -0.04 3.22 3.21 1u1iC1 ARG 929 HD3 0.04 -0.00 0.01 -0.04 3.22 3.23 1u1iC1 ILE 930 H 0.07 0.50 -0.01 -0.55 8.25 8.27 1u1iC1 ILE 930 HA 0.42 -0.00 0.32 -0.75 4.18 4.17 1u1iC1 ILE 930 HB 0.01 0.11 0.14 -0.04 1.89 2.11 1u1iC1 ILE 930 HG12 -0.32 -0.11 0.01 -0.04 1.49 1.03 1u1iC1 ILE 930 HG13 0.03 0.07 0.06 -0.04 1.21 1.32 1u1iC1 ILE 930 HG23 0.02 -0.01 -0.21 -0.04 0.93 0.70 1u1iC1 ILE 930 HD13 -0.27 -0.03 -0.13 -0.04 0.88 0.41 1u1iC1 GLU 931 H 0.04 0.61 -0.17 -0.55 8.60 8.54 1u1iC1 GLU 931 HA -0.02 0.00 0.44 -0.75 4.29 3.96 1u1iC1 GLU 931 HB2 0.03 0.32 0.17 -0.04 2.09 2.56 1u1iC1 GLU 931 HB3 0.00 0.04 -0.05 -0.04 1.99 1.94 1u1iC1 GLU 931 HG2 -0.04 0.03 0.04 -0.04 2.34 2.33 1u1iC1 GLU 931 HG3 -0.02 -0.05 0.07 -0.04 2.34 2.29 1u1iC1 GLU 932 H 0.03 0.50 -0.30 -0.55 8.60 8.28 1u1iC1 GLU 932 HA -0.01 0.04 0.48 -0.75 4.29 4.05 1u1iC1 GLU 932 HB2 0.03 0.32 0.27 -0.04 2.09 2.67 1u1iC1 GLU 932 HB3 0.03 -0.06 0.00 -0.04 1.99 1.92 1u1iC1 GLU 932 HG2 0.00 -0.01 0.07 -0.04 2.34 2.36 1u1iC1 GLU 932 HG3 0.01 -0.01 0.03 -0.04 2.34 2.32 1u1iC1 ASP 933 H 0.05 0.34 -0.28 -0.55 8.40 7.97 1u1iC1 ASP 933 HA 0.01 0.11 0.59 -0.75 4.63 4.58 1u1iC1 ASP 933 HB2 0.26 0.05 0.13 -0.04 2.71 3.11 1u1iC1 ASP 933 HB3 0.19 -0.09 -0.06 -0.04 2.70 2.71 1u1iC1 ILE 934 H -0.21 0.53 0.04 -0.55 8.25 8.07 1u1iC1 ILE 934 HA -1.56 0.02 0.47 -0.75 4.18 2.36 1u1iC1 ILE 934 HB -0.29 0.09 0.06 -0.04 1.89 1.71 1u1iC1 ILE 934 HG12 -1.85 -0.10 -0.06 -0.04 1.49 -0.56 1u1iC1 ILE 934 HG13 -0.12 0.14 0.01 -0.04 1.21 1.19 1u1iC1 ILE 934 HG23 -0.37 0.01 -0.16 -0.04 0.93 0.36 1u1iC1 ILE 934 HD13 -0.02 -0.02 -0.10 -0.04 0.88 0.70 1u1iC1 LYS 935 H -0.16 0.42 -0.17 -0.55 8.42 7.95 1u1iC1 LYS 935 HA -0.10 0.06 0.34 -0.75 4.32 3.87 1u1iC1 LYS 935 HB2 -0.06 -0.03 0.10 -0.04 1.87 1.85 1u1iC1 LYS 935 HB3 -0.06 0.13 0.27 -0.04 1.79 2.09 1u1iC1 LYS 935 HG2 -0.04 0.10 -0.58 -0.04 1.46 0.91 1u1iC1 LYS 935 HG3 -0.04 -0.03 -0.11 -0.04 1.46 1.25 1u1iC1 LYS 935 HD2 -0.02 -0.02 0.12 -0.04 1.69 1.73 1u1iC1 LYS 935 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 1u1iC1 LYS 935 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.87 1u1iC1 LYS 935 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.91 1u1iC1 SER 936 H -0.06 0.26 -0.40 -0.55 8.46 7.71 1u1iC1 SER 936 HA -0.01 0.07 0.30 -0.75 4.49 4.09 1u1iC1 SER 936 HB2 0.04 0.02 0.02 -0.04 3.95 3.98 1u1iC1 SER 936 HB3 0.03 -0.07 0.11 -0.04 3.93 3.96 1u1iC1 PHE 937 H -0.00 0.26 -0.56 -0.55 8.34 7.49 1u1iC1 PHE 937 HA 0.02 0.12 0.84 -0.75 4.62 4.84 1u1iC1 PHE 937 HB2 0.12 -0.06 -0.02 -0.04 3.15 3.15 1u1iC1 PHE 937 HB3 -0.25 0.06 0.10 -0.04 3.06 2.93 1u1iC1 PHE 937 HD2 0.13 0.01 -0.13 -0.04 7.28 7.24 1u1iC1 PHE 937 HE2 0.21 -0.03 -0.38 -0.04 7.38 7.14 1u1iC1 PHE 937 HZ 0.11 0.22 -0.23 -0.04 7.32 7.38 1u1iC1 ALA 938 H -0.06 0.57 0.08 -0.55 8.40 8.44 1u1iC1 ALA 938 HA -0.24 -0.12 0.29 -0.75 4.34 3.51 1u1iC1 ALA 938 HB3 -0.08 0.01 -0.01 -0.04 1.41 1.29 1u1iC1 ASP 939 H -0.15 0.00 0.01 -0.55 8.40 7.71 1u1iC1 ASP 939 HA -0.08 0.24 0.71 -0.75 4.63 4.74 1u1iC1 ASP 939 HB2 -0.08 -0.06 0.19 -0.04 2.71 2.72 1u1iC1 ASP 939 HB3 -0.14 0.16 -0.06 -0.04 2.70 2.62 1u1iC1 ASP 940 H -0.06 0.11 0.16 -0.55 8.40 8.06 1u1iC1 ASP 940 HA -0.02 0.25 0.72 -0.75 4.63 4.83 1u1iC1 ASP 940 HB2 -0.03 -0.07 0.14 -0.04 2.71 2.71 1u1iC1 ASP 940 HB3 -0.02 0.07 0.04 -0.04 2.70 2.75 1u1iC1 GLU 941 H -0.05 -0.05 -0.08 -0.55 8.60 7.88 1u1iC1 GLU 941 HA 0.00 0.31 0.90 -0.75 4.29 4.75 1u1iC1 GLU 941 HB2 -0.05 -0.08 0.23 -0.04 2.09 2.15 1u1iC1 GLU 941 HB3 -0.02 0.09 0.21 -0.04 1.99 2.23 1u1iC1 GLU 941 HG2 -0.01 0.14 -0.13 -0.04 2.34 2.30 1u1iC1 GLU 941 HG3 -0.03 -0.14 -0.04 -0.04 2.34 2.08 1u1iC1 THR 942 H 0.01 0.38 -0.21 -0.55 8.28 7.90 1u1iC1 THR 942 HA 0.03 0.31 1.14 -0.75 4.39 5.11 1u1iC1 THR 942 HB -0.01 0.17 -0.01 -0.04 4.32 4.43 1u1iC1 THR 942 HG23 0.13 -0.01 -0.27 -0.04 1.22 1.02 1u1iC1 VAL 943 H 0.16 0.72 0.44 -0.55 8.24 9.01 1u1iC1 VAL 943 HA 0.14 0.33 0.95 -0.75 4.13 4.78 1u1iC1 VAL 943 HB 0.13 -0.15 -0.00 -0.04 2.12 2.06 1u1iC1 VAL 943 HG13 0.12 -0.00 -0.17 -0.04 0.97 0.88 1u1iC1 VAL 943 HG23 0.11 0.09 -0.21 -0.04 0.95 0.90 1u1iC1 VAL 944 H 0.19 0.72 0.21 -0.55 8.24 8.82 1u1iC1 VAL 944 HA 0.36 0.16 0.90 -0.75 4.13 4.79 1u1iC1 VAL 944 HB 0.30 0.21 0.10 -0.04 2.12 2.69 1u1iC1 VAL 944 HG13 0.49 -0.06 -0.18 -0.04 0.97 1.18 1u1iC1 VAL 944 HG23 0.27 -0.00 -0.11 -0.04 0.95 1.08 1u1iC1 ILE 945 H 0.13 0.55 0.27 -0.55 8.25 8.66 1u1iC1 ILE 945 HA -0.13 0.29 1.32 -0.75 4.18 4.92 1u1iC1 ILE 945 HB -0.01 -0.05 0.06 -0.04 1.89 1.85 1u1iC1 ILE 945 HG12 -0.00 0.08 -0.27 -0.04 1.49 1.26 1u1iC1 ILE 945 HG13 0.05 0.03 -0.26 -0.04 1.21 0.99 1u1iC1 ILE 945 HG23 -0.06 -0.03 -0.26 -0.04 0.93 0.54 1u1iC1 ILE 945 HD13 -0.02 -0.00 -0.10 -0.04 0.88 0.72 1u1iC1 ASN 946 H -0.18 0.74 0.46 -0.55 8.53 9.00 1u1iC1 ASN 946 HA -0.03 -0.04 0.82 -0.75 4.76 4.76 1u1iC1 ASN 946 HB2 0.21 0.10 0.17 -0.04 2.88 3.31 1u1iC1 ASN 946 HB3 0.07 -0.14 0.29 -0.04 2.79 2.97 1u1iC1 ASN 946 HD21 0.20 -0.07 -0.00 -0.04 7.03 7.11 1u1iC1 ASN 946 HD22 0.31 0.08 0.02 -0.04 7.74 8.11 1u1iC1 VAL 947 H -0.05 0.32 0.35 -0.55 8.24 8.31 1u1iC1 VAL 947 HA 0.11 0.12 0.88 -0.75 4.13 4.48 1u1iC1 VAL 947 HB -0.06 0.07 -0.15 -0.04 2.12 1.93 1u1iC1 VAL 947 HG13 -0.05 0.04 -0.02 -0.04 0.97 0.90 1u1iC1 VAL 947 HG23 -0.04 -0.02 0.01 -0.04 0.95 0.86 1u1iC1 ALA 948 H -0.01 -0.08 -0.03 -0.55 8.40 7.74 1u1iC1 ALA 948 HA 0.01 0.09 0.49 -0.75 4.34 4.17 1u1iC1 ALA 948 HB3 -0.01 -0.05 -0.01 -0.04 1.41 1.31 1u1iC1 SER 949 H 0.04 0.10 0.11 -0.55 8.46 8.15 1u1iC1 SER 949 HA 0.05 0.14 0.64 -0.75 4.49 4.57 1u1iC1 SER 949 HB2 0.03 -0.07 0.10 -0.04 3.95 3.97 1u1iC1 SER 949 HB3 0.04 0.17 -0.06 -0.04 3.93 4.03 1u1iC1 THR 950 H 0.04 0.10 0.12 -0.55 8.28 7.99 1u1iC1 THR 950 HA 0.03 -0.07 0.34 -0.75 4.39 3.94 1u1iC1 THR 950 HB 0.03 -0.04 -0.01 -0.04 4.32 4.25 1u1iC1 THR 950 HG23 0.01 -0.01 -0.23 -0.04 1.22 0.95 1u1iC1 GLU 951 H 0.04 0.01 0.13 -0.55 8.60 8.23 1u1iC1 GLU 951 HA 0.03 0.19 0.78 -0.75 4.29 4.53 1u1iC1 GLU 951 HB2 0.05 -0.01 0.21 -0.04 2.09 2.29 1u1iC1 GLU 951 HB3 0.05 -0.14 0.14 -0.04 1.99 2.00 1u1iC1 GLU 951 HG2 0.03 0.09 -0.15 -0.04 2.34 2.28 1u1iC1 GLU 951 HG3 0.03 0.10 -0.02 -0.04 2.34 2.41 1u1iC1 PRO 952 HA 0.01 0.19 0.20 -0.51 4.44 4.34 1u1iC1 PRO 952 HB2 0.01 0.11 -0.07 -0.04 2.28 2.29 1u1iC1 PRO 952 HB3 0.01 -0.16 -0.13 -0.04 2.02 1.70 1u1iC1 PRO 952 HG2 0.02 0.16 -0.19 -0.04 2.03 1.97 1u1iC1 PRO 952 HG3 0.01 -0.17 -0.11 -0.04 2.03 1.72 1u1iC1 PRO 952 HD2 0.03 0.22 0.18 -0.04 3.68 4.07 1u1iC1 PRO 952 HD3 0.02 0.06 -0.27 -0.04 3.65 3.42 1u1iC1 LEU 953 H 0.01 0.13 0.01 -0.55 8.37 7.97 1u1iC1 LEU 953 HA 0.01 0.21 0.81 -0.75 4.35 4.63 1u1iC1 LEU 953 HB2 0.01 -0.05 0.13 -0.04 1.64 1.68 1u1iC1 LEU 953 HB3 0.01 0.03 0.09 -0.04 1.64 1.73 1u1iC1 LEU 953 HG 0.00 0.04 0.01 -0.04 1.64 1.65 1u1iC1 LEU 953 HD13 -0.00 0.02 -0.13 -0.04 0.93 0.78 1u1iC1 LEU 953 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 1u1iC1 PRO 954 HA 0.03 0.03 0.28 -0.51 4.44 4.27 1u1iC1 PRO 954 HB2 0.02 0.05 -0.13 -0.04 2.28 2.18 1u1iC1 PRO 954 HB3 0.04 0.04 0.03 -0.04 2.02 2.08 1u1iC1 PRO 954 HG2 0.01 0.01 -0.00 -0.04 2.03 2.00 1u1iC1 PRO 954 HG3 0.02 -0.07 0.05 -0.04 2.03 1.99 1u1iC1 PRO 954 HD2 0.02 0.10 0.28 -0.04 3.68 4.04 1u1iC1 PRO 954 HD3 0.02 0.33 0.12 -0.04 3.65 4.08 1u1iC1 ASN 955 H 0.06 0.14 0.08 -0.55 8.53 8.26 1u1iC1 ASN 955 HA 0.09 0.20 0.91 -0.75 4.76 5.20 1u1iC1 ASN 955 HB2 0.05 -0.02 0.08 -0.04 2.88 2.96 1u1iC1 ASN 955 HB3 0.12 -0.05 0.08 -0.04 2.79 2.89 1u1iC1 ASN 955 HD21 0.05 0.01 -0.01 -0.04 7.03 7.04 1u1iC1 ASN 955 HD22 0.04 -0.02 -0.01 -0.04 7.74 7.70 1u1iC1 TYR 956 H 0.18 0.25 0.07 -0.55 8.29 8.25 1u1iC1 TYR 956 HA -0.07 -0.01 0.42 -0.75 4.56 4.15 1u1iC1 TYR 956 HB2 -0.06 0.07 0.04 -0.04 3.06 3.06 1u1iC1 TYR 956 HB3 0.01 0.04 0.10 -0.04 2.98 3.08 1u1iC1 TYR 956 HD2 -0.01 0.01 -0.14 -0.04 7.15 6.96 1u1iC1 TYR 956 HE2 0.04 0.05 -0.07 -0.04 6.85 6.83 1u1iC1 SER 957 H 0.14 0.19 0.16 -0.55 8.46 8.40 1u1iC1 SER 957 HA -0.12 0.25 0.76 -0.75 4.49 4.62 1u1iC1 SER 957 HB2 -0.20 0.13 0.10 -0.04 3.95 3.94 1u1iC1 SER 957 HB3 -0.11 0.14 0.05 -0.04 3.93 3.97 1u1iC1 GLU 958 H -0.19 0.31 0.06 -0.55 8.60 8.23 1u1iC1 GLU 958 HA -0.34 0.04 0.27 -0.75 4.29 3.51 1u1iC1 GLU 958 HB2 0.04 0.05 0.09 -0.04 2.09 2.23 1u1iC1 GLU 958 HB3 -0.05 0.07 0.00 -0.04 1.99 1.97 1u1iC1 GLU 958 HG2 0.10 -0.09 0.11 -0.04 2.34 2.42 1u1iC1 GLU 958 HG3 0.14 0.07 0.04 -0.04 2.34 2.54 1u1iC1 GLU 959 H -0.32 0.03 -0.47 -0.55 8.60 7.30 1u1iC1 GLU 959 HA -0.21 0.19 0.50 -0.75 4.29 4.02 1u1iC1 GLU 959 HB2 -0.71 -0.08 0.05 -0.04 2.09 1.30 1u1iC1 GLU 959 HB3 -0.79 0.07 -0.08 -0.04 1.99 1.15 1u1iC1 GLU 959 HG2 -0.35 0.06 -0.01 -0.04 2.34 2.00 1u1iC1 GLU 959 HG3 -0.23 0.07 -0.00 -0.04 2.34 2.14 1u1iC1 TYR 960 H -0.48 0.15 -0.06 -0.55 8.29 7.34 1u1iC1 TYR 960 HA -0.24 0.13 0.57 -0.75 4.56 4.26 1u1iC1 TYR 960 HB2 -0.73 0.02 0.00 -0.04 3.06 2.32 1u1iC1 TYR 960 HB3 -0.47 0.00 0.02 -0.04 2.98 2.49 1u1iC1 TYR 960 HD2 -0.57 0.04 -0.15 -0.04 7.15 6.43 1u1iC1 TYR 960 HE2 -0.12 0.05 -0.07 -0.04 6.85 6.67 1u1iC1 HIS 961 H -0.21 0.34 -0.07 -0.55 8.41 7.93 1u1iC1 HIS 961 HA 0.10 0.16 0.88 -0.75 4.63 5.02 1u1iC1 HIS 961 HB2 -0.72 0.14 -0.02 -0.04 3.26 2.62 1u1iC1 HIS 961 HB3 -0.04 -0.02 0.09 -0.04 3.20 3.18 1u1iC1 HIS 961 HD2 0.26 -0.03 0.00 -0.04 6.97 7.16 1u1iC1 HIS 961 HE1 0.28 0.05 0.03 -0.04 7.75 8.06 1u1iC1 GLY 962 H -0.06 0.22 -0.29 -0.55 8.43 7.75 1u1iC1 GLY 962 HA2 0.13 0.13 0.90 -0.51 4.01 4.65 1u1iC1 GLY 962 HA3 0.04 0.06 0.41 -0.51 4.01 4.01 1u1iC1 SER 963 H 0.06 0.04 -0.33 -0.55 8.46 7.68 1u1iC1 SER 963 HA 0.04 0.11 0.36 -0.75 4.49 4.25 1u1iC1 SER 963 HB2 0.02 0.18 0.29 -0.04 3.95 4.40 1u1iC1 SER 963 HB3 0.01 0.10 -0.32 -0.04 3.93 3.68 1u1iC1 LEU 964 H 0.05 0.32 0.13 -0.55 8.37 8.32 1u1iC1 LEU 964 HA 0.10 0.01 0.30 -0.75 4.35 4.00 1u1iC1 LEU 964 HB2 0.05 0.09 0.11 -0.04 1.64 1.85 1u1iC1 LEU 964 HB3 0.05 0.05 0.04 -0.04 1.64 1.75 1u1iC1 LEU 964 HG 0.11 0.02 -0.12 -0.04 1.64 1.61 1u1iC1 LEU 964 HD13 0.20 -0.01 -0.03 -0.04 0.93 1.05 1u1iC1 LEU 964 HD23 0.04 0.04 -0.10 -0.04 0.89 0.83 1u1iC1 GLU 965 H 0.04 0.10 -0.31 -0.55 8.60 7.89 1u1iC1 GLU 965 HA 0.04 0.13 0.44 -0.75 4.29 4.14 1u1iC1 GLU 965 HB2 0.02 0.06 0.05 -0.04 2.09 2.18 1u1iC1 GLU 965 HB3 0.02 -0.02 -0.02 -0.04 1.99 1.93 1u1iC1 GLU 965 HG2 0.01 -0.02 0.10 -0.04 2.34 2.39 1u1iC1 GLU 965 HG3 0.01 0.04 0.00 -0.04 2.34 2.36 1u1iC1 GLY 966 H 0.05 0.58 -0.41 -0.55 8.43 8.11 1u1iC1 GLY 966 HA2 0.07 0.11 0.64 -0.51 4.01 4.32 1u1iC1 GLY 966 HA3 0.06 0.25 0.41 -0.51 4.01 4.22 1u1iC1 PHE 967 H 0.15 0.29 0.03 -0.55 8.34 8.26 1u1iC1 PHE 967 HA -0.18 0.10 0.49 -0.75 4.62 4.28 1u1iC1 PHE 967 HB2 -0.04 -0.03 0.07 -0.04 3.15 3.11 1u1iC1 PHE 967 HB3 -0.06 0.05 -0.00 -0.04 3.06 3.00 1u1iC1 PHE 967 HD2 -0.24 0.10 -0.10 -0.04 7.28 7.00 1u1iC1 PHE 967 HE2 -0.39 -0.01 -0.07 -0.04 7.38 6.88 1u1iC1 PHE 967 HZ -0.10 -0.10 -0.30 -0.04 7.32 6.78 1u1iC1 GLU 968 H 0.05 0.39 -0.51 -0.55 8.60 7.98 1u1iC1 GLU 968 HA -0.17 0.06 0.49 -0.75 4.29 3.91 1u1iC1 GLU 968 HB2 0.03 0.07 0.04 -0.04 2.09 2.19 1u1iC1 GLU 968 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.95 1u1iC1 GLU 968 HG2 0.22 -0.08 -0.05 -0.04 2.34 2.39 1u1iC1 GLU 968 HG3 0.18 0.28 0.06 -0.04 2.34 2.82 1u1iC1 ARG 969 H -0.09 0.35 -0.32 -0.55 8.46 7.85 1u1iC1 ARG 969 HA -0.12 0.09 0.71 -0.75 4.34 4.26 1u1iC1 ARG 969 HB2 -0.04 0.10 0.16 -0.04 1.90 2.09 1u1iC1 ARG 969 HB3 -0.04 0.12 0.29 -0.04 1.80 2.13 1u1iC1 ARG 969 HG2 -0.12 -0.07 -0.21 -0.04 1.67 1.22 1u1iC1 ARG 969 HG3 -0.08 -0.04 0.03 -0.04 1.67 1.53 1u1iC1 ARG 969 HD2 0.07 -0.04 -0.04 -0.04 3.22 3.17 1u1iC1 ARG 969 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 1u1iC1 MET 970 H -0.36 0.87 0.10 -0.55 8.47 8.54 1u1iC1 MET 970 HA -1.00 -0.01 0.42 -0.75 4.52 3.17 1u1iC1 MET 970 HB2 -0.70 -0.07 0.06 -0.04 2.15 1.39 1u1iC1 MET 970 HB3 -0.60 0.20 0.17 -0.04 2.03 1.75 1u1iC1 MET 970 HG2 -0.44 -0.02 -0.24 -0.04 2.63 1.89 1u1iC1 MET 970 HG3 -0.37 -0.10 0.01 -0.04 2.56 2.06 1u1iC1 MET 970 HE3 -0.83 0.00 -0.11 -0.04 2.10 1.13 1u1iC1 ILE 971 H -0.43 0.36 -0.55 -0.55 8.25 7.08 1u1iC1 ILE 971 HA -0.30 -0.03 0.44 -0.75 4.18 3.53 1u1iC1 ILE 971 HB -0.31 0.20 0.03 -0.04 1.89 1.77 1u1iC1 ILE 971 HG12 -0.32 -0.04 -0.06 -0.04 1.49 1.03 1u1iC1 ILE 971 HG13 -0.55 -0.08 -0.06 -0.04 1.21 0.47 1u1iC1 ILE 971 HG23 -0.14 -0.03 -0.25 -0.04 0.93 0.47 1u1iC1 ILE 971 HD13 -0.76 0.12 -0.02 -0.04 0.88 0.17 1u1iC1 ASP 972 H -0.22 0.20 -0.44 -0.55 8.40 7.40 1u1iC1 ASP 972 HA -0.11 0.09 0.76 -0.75 4.63 4.62 1u1iC1 ASP 972 HB2 -0.11 0.07 0.26 -0.04 2.71 2.89 1u1iC1 ASP 972 HB3 -0.08 -0.00 0.04 -0.04 2.70 2.61 1u1iC1 GLU 973 H -0.25 0.48 -0.14 -0.55 8.60 8.14 1u1iC1 GLU 973 HA -0.10 0.18 0.72 -0.75 4.29 4.34 1u1iC1 GLU 973 HB2 -0.37 0.03 0.07 -0.04 2.09 1.78 1u1iC1 GLU 973 HB3 -0.14 -0.07 0.12 -0.04 1.99 1.85 1u1iC1 GLU 973 HG2 -0.09 0.03 -0.10 -0.04 2.34 2.14 1u1iC1 GLU 973 HG3 -0.06 -0.05 -0.05 -0.04 2.34 2.13 1u1iC1 ASP 974 H -0.15 0.16 -0.72 -0.55 8.40 7.15 1u1iC1 ASP 974 HA -0.12 -0.06 0.25 -0.75 4.63 3.94 1u1iC1 ASP 974 HB2 -0.07 0.07 -0.19 -0.04 2.71 2.48 1u1iC1 ASP 974 HB3 -0.06 0.12 0.09 -0.04 2.70 2.81 1u1iC1 ARG 975 H -0.21 0.46 -0.31 -0.55 8.46 7.85 1u1iC1 ARG 975 HA -0.03 0.10 0.61 -0.75 4.34 4.27 1u1iC1 ARG 975 HB2 -0.18 -0.02 0.21 -0.04 1.90 1.87 1u1iC1 ARG 975 HB3 0.22 -0.12 0.10 -0.04 1.80 1.97 1u1iC1 ARG 975 HG2 -0.25 0.01 -0.19 -0.04 1.67 1.19 1u1iC1 ARG 975 HG3 -0.82 -0.06 0.05 -0.04 1.67 0.79 1u1iC1 ARG 975 HD2 0.32 -0.09 0.02 -0.04 3.22 3.42 1u1iC1 ARG 975 HD3 0.03 0.15 -0.03 -0.04 3.22 3.34 1u1iC1 LYS 976 H -0.05 0.48 0.22 -0.55 8.42 8.50 1u1iC1 LYS 976 HA -0.06 0.05 0.44 -0.75 4.32 4.00 1u1iC1 LYS 976 HB2 -0.05 0.05 0.09 -0.04 1.87 1.92 1u1iC1 LYS 976 HB3 -0.04 -0.02 0.06 -0.04 1.79 1.75 1u1iC1 LYS 976 HG2 -0.07 -0.10 -0.09 -0.04 1.46 1.17 1u1iC1 LYS 976 HG3 -0.05 0.17 0.07 -0.04 1.46 1.61 1u1iC1 LYS 976 HD2 -0.03 0.06 0.03 -0.04 1.69 1.70 1u1iC1 LYS 976 HD3 -0.04 -0.08 -0.00 -0.04 1.68 1.52 1u1iC1 LYS 976 HE2 -0.04 -0.05 -0.10 -0.04 2.99 2.77 1u1iC1 LYS 976 HE3 -0.05 -0.16 -0.10 -0.04 2.99 2.63 1u1iC1 GLU 977 H -0.07 0.03 -0.20 -0.55 8.60 7.82 1u1iC1 GLU 977 HA -0.12 0.08 0.42 -0.75 4.29 3.92 1u1iC1 GLU 977 HB2 -0.68 -0.11 0.10 -0.04 2.09 1.36 1u1iC1 GLU 977 HB3 -0.35 0.06 0.04 -0.04 1.99 1.70 1u1iC1 GLU 977 HG2 -0.13 0.07 0.05 -0.04 2.34 2.30 1u1iC1 GLU 977 HG3 -0.09 -0.12 0.13 -0.04 2.34 2.22 1u1iC1 TYR 978 H -0.06 0.04 -0.08 -0.55 8.29 7.64 1u1iC1 TYR 978 HA 0.18 0.11 0.34 -0.75 4.56 4.43 1u1iC1 TYR 978 HB2 0.01 0.03 -0.03 -0.04 3.06 3.03 1u1iC1 TYR 978 HB3 0.35 -0.02 0.02 -0.04 2.98 3.29 1u1iC1 TYR 978 HD2 0.14 0.10 0.03 -0.04 7.15 7.37 1u1iC1 TYR 978 HE2 0.10 0.04 -0.01 -0.04 6.85 6.94 1u1iC1 ALA 979 H 0.06 0.15 -0.46 -0.55 8.40 7.61 1u1iC1 ALA 979 HA 0.12 -0.01 0.49 -0.75 4.34 4.18 1u1iC1 ALA 979 HB3 -0.09 -0.00 -0.00 -0.04 1.41 1.27 1u1iC1 SER 980 H 0.16 0.08 0.20 -0.55 8.46 8.35 1u1iC1 SER 980 HA 0.05 0.45 0.92 -0.75 4.49 5.16 1u1iC1 SER 980 HB2 0.06 0.19 0.14 -0.04 3.95 4.30 1u1iC1 SER 980 HB3 0.10 0.06 0.07 -0.04 3.93 4.11 1u1iC1 ALA 981 H 0.05 0.49 0.21 -0.55 8.40 8.61 1u1iC1 ALA 981 HA -0.07 0.08 0.43 -0.75 4.34 4.04 1u1iC1 ALA 981 HB3 0.07 -0.08 0.03 -0.04 1.41 1.39 1u1iC1 SER 982 H 0.13 0.21 -0.06 -0.55 8.46 8.19 1u1iC1 SER 982 HA 0.40 0.07 0.40 -0.75 4.49 4.61 1u1iC1 SER 982 HB2 0.19 0.02 0.08 -0.04 3.95 4.21 1u1iC1 SER 982 HB3 0.16 0.04 0.06 -0.04 3.93 4.15 1u1iC1 MET 983 H 0.10 0.30 -0.77 -0.55 8.47 7.56 1u1iC1 MET 983 HA 0.02 0.26 0.79 -0.75 4.52 4.84 1u1iC1 MET 983 HB2 0.29 0.10 0.08 -0.04 2.15 2.59 1u1iC1 MET 983 HB3 0.27 0.04 0.03 -0.04 2.03 2.33 1u1iC1 MET 983 HG2 0.09 0.17 -0.03 -0.04 2.63 2.82 1u1iC1 MET 983 HG3 0.14 -0.15 -0.07 -0.04 2.56 2.44 1u1iC1 MET 983 HE3 0.01 0.04 -0.02 -0.04 2.10 2.09 1u1iC1 LEU 984 H 0.03 0.25 0.03 -0.55 8.37 8.14 1u1iC1 LEU 984 HA 0.14 0.12 0.41 -0.75 4.35 4.26 1u1iC1 LEU 984 HB2 -0.32 0.08 0.15 -0.04 1.64 1.51 1u1iC1 LEU 984 HB3 -0.15 0.03 0.00 -0.04 1.64 1.49 1u1iC1 LEU 984 HG -0.04 0.20 0.11 -0.04 1.64 1.87 1u1iC1 LEU 984 HD13 -0.12 -0.03 -0.07 -0.04 0.93 0.67 1u1iC1 LEU 984 HD23 -0.05 0.00 -0.06 -0.04 0.89 0.74 1u1iC1 TYR 985 H -0.03 0.21 -0.17 -0.55 8.29 7.74 1u1iC1 TYR 985 HA 0.02 0.14 0.47 -0.75 4.56 4.43 1u1iC1 TYR 985 HB2 0.06 -0.04 0.03 -0.04 3.06 3.07 1u1iC1 TYR 985 HB3 0.14 0.07 -0.08 -0.04 2.98 3.07 1u1iC1 TYR 985 HD2 0.00 0.02 -0.08 -0.04 7.15 7.05 1u1iC1 TYR 985 HE2 -0.28 0.02 -0.02 -0.04 6.85 6.53 1u1iC1 ALA 986 H -0.06 0.17 -0.32 -0.55 8.40 7.65 1u1iC1 ALA 986 HA -0.93 0.09 0.31 -0.75 4.34 3.06 1u1iC1 ALA 986 HB3 -0.59 0.03 -0.03 -0.04 1.41 0.77 1u1iC1 TYR 987 H 0.01 0.65 -0.17 -0.55 8.29 8.23 1u1iC1 TYR 987 HA -0.15 0.02 0.35 -0.75 4.56 4.02 1u1iC1 TYR 987 HB2 -0.18 -0.04 0.06 -0.04 3.06 2.85 1u1iC1 TYR 987 HB3 0.10 -0.01 0.10 -0.04 2.98 3.12 1u1iC1 TYR 987 HD2 0.01 -0.02 -0.14 -0.04 7.15 6.96 1u1iC1 TYR 987 HE2 0.07 0.00 -0.09 -0.04 6.85 6.79 1u1iC1 ALA 988 H 0.09 0.25 -0.60 -0.55 8.40 7.59 1u1iC1 ALA 988 HA -0.03 0.01 0.37 -0.75 4.34 3.93 1u1iC1 ALA 988 HB3 0.05 0.04 0.10 -0.04 1.41 1.56 1u1iC1 ALA 989 H -0.01 0.53 -0.07 -0.55 8.40 8.31 1u1iC1 ALA 989 HA -0.02 0.05 0.34 -0.75 4.34 3.95 1u1iC1 ALA 989 HB3 0.11 -0.01 -0.02 -0.04 1.41 1.45 1u1iC1 LEU 990 H -0.14 0.72 -0.04 -0.55 8.37 8.37 1u1iC1 LEU 990 HA -0.04 0.27 0.36 -0.75 4.35 4.19 1u1iC1 LEU 990 HB2 -0.19 -0.02 0.02 -0.04 1.64 1.41 1u1iC1 LEU 990 HB3 -0.13 -0.08 -0.12 -0.04 1.64 1.27 1u1iC1 LEU 990 HG -0.16 -0.02 0.01 -0.04 1.64 1.42 1u1iC1 LEU 990 HD13 -0.36 -0.09 -0.02 -0.04 0.93 0.41 1u1iC1 LEU 990 HD23 -0.04 0.03 -0.03 -0.04 0.89 0.80 1u1iC1 LYS 991 H -0.24 0.39 -0.37 -0.55 8.42 7.64 1u1iC1 LYS 991 HA -0.21 -0.01 0.43 -0.75 4.32 3.77 1u1iC1 LYS 991 HB2 -0.66 0.11 0.16 -0.04 1.87 1.44 1u1iC1 LYS 991 HB3 -0.26 0.26 0.16 -0.04 1.79 1.92 1u1iC1 LYS 991 HG2 -0.24 -0.09 -0.04 -0.04 1.46 1.05 1u1iC1 LYS 991 HG3 -0.16 0.04 -0.14 -0.04 1.46 1.16 1u1iC1 LYS 991 HD2 -0.19 0.04 0.04 -0.04 1.69 1.55 1u1iC1 LYS 991 HD3 -0.56 -0.07 -0.01 -0.04 1.68 1.00 1u1iC1 LYS 991 HE2 -0.06 -0.02 -0.04 -0.04 2.99 2.83 1u1iC1 LYS 991 HE3 -0.05 0.03 -0.02 -0.04 2.99 2.90 1u1iC1 LEU 992 H -0.10 0.27 -0.23 -0.55 8.37 7.76 1u1iC1 LEU 992 HA -0.07 0.05 0.43 -0.75 4.35 4.01 1u1iC1 LEU 992 HB2 -0.06 0.00 0.10 -0.04 1.64 1.64 1u1iC1 LEU 992 HB3 -0.06 0.02 0.11 -0.04 1.64 1.66 1u1iC1 LEU 992 HG -0.08 0.13 0.05 -0.04 1.64 1.70 1u1iC1 LEU 992 HD13 -0.10 0.01 -0.02 -0.04 0.93 0.77 1u1iC1 LEU 992 HD23 -0.06 0.00 -0.02 -0.04 0.89 0.76 1u1iC1 GLY 993 H -0.05 0.19 -0.94 -0.55 8.43 7.08 1u1iC1 GLY 993 HA2 -0.01 0.09 0.17 -0.51 4.01 3.74 1u1iC1 GLY 993 HA3 -0.02 0.03 0.35 -0.51 4.01 3.87 1u1iC1 LEU 994 H -0.00 0.31 -0.24 -0.55 8.37 7.89 1u1iC1 LEU 994 HA 0.04 0.28 0.76 -0.75 4.35 4.67 1u1iC1 LEU 994 HB2 0.06 -0.19 -0.08 -0.04 1.64 1.39 1u1iC1 LEU 994 HB3 0.08 0.06 -0.06 -0.04 1.64 1.68 1u1iC1 LEU 994 HG -0.01 0.13 -0.27 -0.04 1.64 1.45 1u1iC1 LEU 994 HD13 -0.02 -0.07 -0.14 -0.04 0.93 0.67 1u1iC1 LEU 994 HD23 0.00 0.01 -0.10 -0.04 0.89 0.76 1u1iC1 PRO 995 HA 0.15 0.04 0.41 -0.51 4.44 4.53 1u1iC1 PRO 995 HB2 0.13 -0.15 0.01 -0.04 2.28 2.22 1u1iC1 PRO 995 HB3 0.14 0.22 0.14 -0.04 2.02 2.47 1u1iC1 PRO 995 HG2 0.10 0.04 0.07 -0.04 2.03 2.20 1u1iC1 PRO 995 HG3 0.09 0.13 0.15 -0.04 2.03 2.36 1u1iC1 PRO 995 HD2 0.09 0.29 0.41 -0.04 3.68 4.43 1u1iC1 PRO 995 HD3 0.06 0.27 0.36 -0.04 3.65 4.31 1u1iC1 TYR 996 H 0.26 0.19 0.16 -0.55 8.29 8.35 1u1iC1 TYR 996 HA 0.10 0.35 1.07 -0.75 4.56 5.33 1u1iC1 TYR 996 HB2 0.05 0.09 -0.10 -0.04 3.06 3.06 1u1iC1 TYR 996 HB3 0.05 -0.03 0.08 -0.04 2.98 3.05 1u1iC1 TYR 996 HD2 0.08 0.09 -0.09 -0.04 7.15 7.18 1u1iC1 TYR 996 HE2 0.07 -0.13 -0.11 -0.04 6.85 6.64 1u1iC1 ALA 997 H -0.64 0.51 0.41 -0.55 8.40 8.13 1u1iC1 ALA 997 HA -0.28 0.44 0.98 -0.75 4.34 4.73 1u1iC1 ALA 997 HB3 -0.01 0.01 -0.09 -0.04 1.41 1.27 1u1iC1 ASN 998 H -0.33 0.56 0.31 -0.55 8.53 8.52 1u1iC1 ASN 998 HA -0.12 -0.00 0.99 -0.75 4.76 4.88 1u1iC1 ASN 998 HB2 0.05 -0.02 0.07 -0.04 2.88 2.94 1u1iC1 ASN 998 HB3 -0.11 0.00 0.23 -0.04 2.79 2.88 1u1iC1 ASN 998 HD21 0.08 0.13 -0.38 -0.04 7.03 6.83 1u1iC1 ASN 998 HD22 0.09 0.10 -0.07 -0.04 7.74 7.82 1u1iC1 PHE 999 H 0.17 0.56 0.30 -0.55 8.34 8.82 1u1iC1 PHE 999 HA 0.24 0.09 0.50 -0.75 4.62 4.69 1u1iC1 PHE 999 HB2 0.06 0.07 0.04 -0.04 3.15 3.28 1u1iC1 PHE 999 HB3 0.04 0.06 0.13 -0.04 3.06 3.25 1u1iC1 PHE 999 HD2 0.14 0.02 -0.08 -0.04 7.28 7.31 1u1iC1 PHE 999 HE2 0.00 0.01 -0.06 -0.04 7.38 7.29 1u1iC1 PHE 999 HZ 0.02 0.03 0.03 -0.04 7.32 7.36 1u1iC1 THR 1000 H 0.10 0.03 -0.05 -0.55 8.28 7.82 1u1iC1 THR 1000 HA 0.03 0.17 0.50 -0.75 4.39 4.33 1u1iC1 THR 1000 HB 0.06 0.03 -0.02 -0.04 4.32 4.34 1u1iC1 THR 1000 HG23 0.11 0.04 -0.19 -0.04 1.22 1.14 1u1iC1 PRO 1001 HA -0.02 0.23 0.41 -0.51 4.44 4.55 1u1iC1 PRO 1001 HB2 -0.00 0.01 0.02 -0.04 2.28 2.27 1u1iC1 PRO 1001 HB3 -0.02 0.09 0.03 -0.04 2.02 2.08 1u1iC1 PRO 1001 HG2 -0.00 -0.02 0.10 -0.04 2.03 2.07 1u1iC1 PRO 1001 HG3 -0.03 0.10 0.07 -0.04 2.03 2.14 1u1iC1 PRO 1001 HD2 0.02 0.01 0.13 -0.04 3.68 3.80 1u1iC1 PRO 1001 HD3 0.01 0.11 0.22 -0.04 3.65 3.95 1u1iC1 SER 1002 H 0.04 -0.12 -0.67 -0.55 8.46 7.16 1u1iC1 SER 1002 HA 0.03 0.27 0.58 -0.75 4.49 4.61 1u1iC1 SER 1002 HB2 0.06 0.04 0.06 -0.04 3.95 4.07 1u1iC1 SER 1002 HB3 0.07 -0.10 -0.03 -0.04 3.93 3.82 1u1iC1 PRO 1003 HA 0.02 0.18 0.34 -0.51 4.44 4.47 1u1iC1 PRO 1003 HB2 0.03 -0.15 0.03 -0.04 2.28 2.15 1u1iC1 PRO 1003 HB3 0.01 0.11 -0.07 -0.04 2.02 2.03 1u1iC1 PRO 1003 HG2 0.02 0.02 0.06 -0.04 2.03 2.09 1u1iC1 PRO 1003 HG3 0.01 0.15 0.07 -0.04 2.03 2.21 1u1iC1 PRO 1003 HD2 0.05 -0.05 0.16 -0.04 3.68 3.80 1u1iC1 PRO 1003 HD3 0.03 0.29 0.23 -0.04 3.65 4.15 1u1iC1 GLY 1004 H 0.07 0.05 -0.17 -0.55 8.43 7.83 1u1iC1 GLY 1004 HA2 0.09 0.22 0.13 -0.51 4.01 3.94 1u1iC1 GLY 1004 HA3 0.16 0.05 0.36 -0.51 4.01 4.07 1u1iC1 SER 1005 H 0.20 0.22 0.18 -0.55 8.46 8.51 1u1iC1 SER 1005 HA -0.12 0.08 0.67 -0.75 4.49 4.36 1u1iC1 SER 1005 HB2 -0.27 0.21 0.15 -0.04 3.95 4.01 1u1iC1 SER 1005 HB3 -0.25 -0.07 0.06 -0.04 3.93 3.62 1u1iC1 ALA 1006 H 0.05 0.27 -0.75 -0.55 8.40 7.43 1u1iC1 ALA 1006 HA 0.06 0.11 0.26 -0.75 4.34 4.02 1u1iC1 ALA 1006 HB3 0.01 -0.03 0.07 -0.04 1.41 1.43 1u1iC1 ILE 1007 H 0.01 0.20 -1.06 -0.55 8.25 6.84 1u1iC1 ILE 1007 HA 0.07 0.28 0.84 -0.75 4.18 4.61 1u1iC1 ILE 1007 HB 0.24 0.10 0.08 -0.04 1.89 2.26 1u1iC1 ILE 1007 HG12 -0.03 -0.46 -0.21 -0.04 1.49 0.75 1u1iC1 ILE 1007 HG13 0.04 0.01 -0.03 -0.04 1.21 1.20 1u1iC1 ILE 1007 HG23 0.06 0.00 -0.23 -0.04 0.93 0.72 1u1iC1 ILE 1007 HD13 -0.10 -0.03 -0.07 -0.04 0.88 0.64 1u1iC1 PRO 1008 HA 0.07 0.11 0.32 -0.51 4.44 4.42 1u1iC1 PRO 1008 HB2 0.16 -0.05 0.16 -0.04 2.28 2.50 1u1iC1 PRO 1008 HB3 0.10 0.07 0.06 -0.04 2.02 2.21 1u1iC1 PRO 1008 HG2 0.39 0.01 0.07 -0.04 2.03 2.47 1u1iC1 PRO 1008 HG3 0.09 0.08 0.07 -0.04 2.03 2.23 1u1iC1 PRO 1008 HD2 0.50 0.16 0.22 -0.04 3.68 4.52 1u1iC1 PRO 1008 HD3 0.06 0.22 0.16 -0.04 3.65 4.05 1u1iC1 ALA 1009 H 0.11 0.48 -0.25 -0.55 8.40 8.19 1u1iC1 ALA 1009 HA 0.04 -0.11 0.15 -0.75 4.34 3.66 1u1iC1 ALA 1009 HB3 -0.01 -0.02 -0.15 -0.04 1.41 1.18 1u1iC1 LEU 1010 H -0.11 0.19 -0.26 -0.55 8.37 7.64 1u1iC1 LEU 1010 HA -0.14 0.05 0.41 -0.75 4.35 3.92 1u1iC1 LEU 1010 HB2 -0.20 -0.00 0.09 -0.04 1.64 1.49 1u1iC1 LEU 1010 HB3 -0.23 0.02 0.20 -0.04 1.64 1.60 1u1iC1 LEU 1010 HG -0.70 -0.07 -0.04 -0.04 1.64 0.79 1u1iC1 LEU 1010 HD13 -0.25 0.05 -0.01 -0.04 0.93 0.67 1u1iC1 LEU 1010 HD23 -0.08 0.01 -0.08 -0.04 0.89 0.70 1u1iC1 LYS 1011 H -0.01 0.32 -0.81 -0.55 8.42 7.37 1u1iC1 LYS 1011 HA 0.08 0.20 0.92 -0.75 4.32 4.77 1u1iC1 LYS 1011 HB2 0.06 0.05 0.07 -0.04 1.87 2.01 1u1iC1 LYS 1011 HB3 0.08 -0.03 -0.04 -0.04 1.79 1.76 1u1iC1 LYS 1011 HG2 0.23 -0.04 0.02 -0.04 1.46 1.63 1u1iC1 LYS 1011 HG3 0.16 0.20 -0.12 -0.04 1.46 1.65 1u1iC1 LYS 1011 HD2 0.06 -0.05 -0.14 -0.04 1.69 1.52 1u1iC1 LYS 1011 HD3 0.06 -0.02 -0.06 -0.04 1.68 1.62 1u1iC1 LYS 1011 HE2 0.06 -0.02 -0.10 -0.04 2.99 2.89 1u1iC1 LYS 1011 HE3 0.07 0.04 -0.22 -0.04 2.99 2.84 1u1iC1 GLU 1012 H 0.02 0.42 0.18 -0.55 8.60 8.68 1u1iC1 GLU 1012 HA 0.03 0.08 0.48 -0.75 4.29 4.13 1u1iC1 GLU 1012 HB2 0.03 0.03 0.17 -0.04 2.09 2.28 1u1iC1 GLU 1012 HB3 0.03 0.05 0.16 -0.04 1.99 2.19 1u1iC1 GLU 1012 HG2 0.03 0.06 0.03 -0.04 2.34 2.42 1u1iC1 GLU 1012 HG3 0.03 0.05 0.10 -0.04 2.34 2.48 1u1iC1 LEU 1013 H -0.02 0.07 -0.41 -0.55 8.37 7.46 1u1iC1 LEU 1013 HA -0.00 0.12 0.37 -0.75 4.35 4.08 1u1iC1 LEU 1013 HB2 -0.02 -0.04 0.01 -0.04 1.64 1.56 1u1iC1 LEU 1013 HB3 -0.09 -0.06 -0.02 -0.04 1.64 1.43 1u1iC1 LEU 1013 HG -0.10 0.16 -0.46 -0.04 1.64 1.20 1u1iC1 LEU 1013 HD13 -0.05 0.01 -0.09 -0.04 0.93 0.76 1u1iC1 LEU 1013 HD23 -0.17 -0.01 -0.12 -0.04 0.89 0.55 1u1iC1 ALA 1014 H -0.06 0.12 -0.16 -0.55 8.40 7.74 1u1iC1 ALA 1014 HA 0.00 0.20 0.38 -0.75 4.34 4.17 1u1iC1 ALA 1014 HB3 0.09 0.17 0.17 -0.04 1.41 1.80 1u1iC1 GLU 1015 H 0.08 0.38 -0.12 -0.55 8.60 8.39 1u1iC1 GLU 1015 HA 0.06 -0.03 0.42 -0.75 4.29 3.99 1u1iC1 GLU 1015 HB2 0.05 0.08 0.11 -0.04 2.09 2.29 1u1iC1 GLU 1015 HB3 0.04 0.02 -0.01 -0.04 1.99 2.01 1u1iC1 GLU 1015 HG2 0.10 -0.10 0.16 -0.04 2.34 2.46 1u1iC1 GLU 1015 HG3 0.06 -0.02 0.04 -0.04 2.34 2.39 1u1iC1 LYS 1016 H 0.02 0.25 -0.47 -0.55 8.42 7.68 1u1iC1 LYS 1016 HA 0.02 0.03 0.58 -0.75 4.32 4.20 1u1iC1 LYS 1016 HB2 0.02 -0.11 0.16 -0.04 1.87 1.90 1u1iC1 LYS 1016 HB3 0.01 0.14 0.26 -0.04 1.79 2.16 1u1iC1 LYS 1016 HG2 0.01 -0.06 -0.01 -0.04 1.46 1.35 1u1iC1 LYS 1016 HG3 0.01 0.06 0.12 -0.04 1.46 1.61 1u1iC1 LYS 1016 HD2 0.01 -0.00 0.06 -0.04 1.69 1.72 1u1iC1 LYS 1016 HD3 0.01 -0.02 0.07 -0.04 1.68 1.70 1u1iC1 LYS 1016 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1u1iC1 LYS 1016 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1u1iC1 LYS 1017 H 0.02 0.37 -0.41 -0.55 8.42 7.84 1u1iC1 LYS 1017 HA -0.00 0.14 0.98 -0.75 4.32 4.69 1u1iC1 LYS 1017 HB2 -0.01 0.01 -0.01 -0.04 1.87 1.81 1u1iC1 LYS 1017 HB3 -0.02 -0.01 0.12 -0.04 1.79 1.84 1u1iC1 LYS 1017 HG2 -0.01 -0.15 -0.45 -0.04 1.46 0.81 1u1iC1 LYS 1017 HG3 -0.04 -0.10 -0.15 -0.04 1.46 1.13 1u1iC1 LYS 1017 HD2 -0.03 -0.15 -0.06 -0.04 1.69 1.41 1u1iC1 LYS 1017 HD3 -0.05 0.07 0.01 -0.04 1.68 1.68 1u1iC1 LYS 1017 HE2 -0.02 0.05 0.07 -0.04 2.99 3.04 1u1iC1 LYS 1017 HE3 -0.01 0.19 0.05 -0.04 2.99 3.18 1u1iC1 GLY 1018 H 0.03 0.08 -0.03 -0.55 8.43 7.97 1u1iC1 GLY 1018 HA2 0.04 -0.11 0.31 -0.51 4.01 3.74 1u1iC1 GLY 1018 HA3 0.02 0.08 0.44 -0.51 4.01 4.04 1u1iC1 VAL 1019 H 0.07 0.19 -0.04 -0.55 8.24 7.91 1u1iC1 VAL 1019 HA 0.08 0.45 0.95 -0.75 4.13 4.85 1u1iC1 VAL 1019 HB 0.07 -0.29 0.03 -0.04 2.12 1.88 1u1iC1 VAL 1019 HG13 0.11 0.06 -0.41 -0.04 0.97 0.69 1u1iC1 VAL 1019 HG23 0.02 0.07 -0.42 -0.04 0.95 0.59 1u1iC1 PRO 1020 HA 0.10 0.41 0.10 -0.51 4.44 4.54 1u1iC1 PRO 1020 HB2 0.16 -0.11 -0.20 -0.04 2.28 2.09 1u1iC1 PRO 1020 HB3 0.13 -0.01 -0.71 -0.04 2.02 1.39 1u1iC1 PRO 1020 HG2 0.14 -0.09 0.16 -0.04 2.03 2.19 1u1iC1 PRO 1020 HG3 0.12 0.10 -0.07 -0.04 2.03 2.14 1u1iC1 PRO 1020 HD2 0.10 0.10 0.21 -0.04 3.68 4.04 1u1iC1 PRO 1020 HD3 0.08 0.55 0.14 -0.04 3.65 4.38 1u1iC1 HIS 1021 H -0.05 0.68 0.36 -0.55 8.41 8.86 1u1iC1 HIS 1021 HA 0.09 0.28 1.07 -0.75 4.63 5.32 1u1iC1 HIS 1021 HB2 0.19 -0.07 0.13 -0.04 3.26 3.47 1u1iC1 HIS 1021 HB3 0.15 -0.02 -0.02 -0.04 3.20 3.26 1u1iC1 HIS 1021 HD2 0.10 -0.11 -0.19 -0.04 6.97 6.73 1u1iC1 HIS 1021 HE1 0.03 -0.08 0.03 -0.04 7.75 7.68 1u1iC1 ALA 1022 H 0.07 0.58 0.37 -0.55 8.40 8.87 1u1iC1 ALA 1022 HA -0.13 0.04 0.55 -0.75 4.34 4.05 1u1iC1 ALA 1022 HB3 0.04 0.03 -0.08 -0.04 1.41 1.36 1u1iC1 GLY 1023 H -0.42 0.28 0.15 -0.55 8.43 7.89 1u1iC1 GLY 1023 HA2 -3.62 0.04 0.15 -0.51 4.01 0.08 1u1iC1 GLY 1023 HA3 -0.82 0.01 0.96 -0.51 4.01 3.65 1u1iC1 ASN 1024 H -0.52 0.50 0.25 -0.55 8.53 8.22 1u1iC1 ASN 1024 HA -0.11 0.10 0.30 -0.75 4.76 4.29 1u1iC1 ASN 1024 HB2 -0.09 0.49 0.46 -0.04 2.88 3.70 1u1iC1 ASN 1024 HB3 -0.06 -0.05 0.15 -0.04 2.79 2.79 1u1iC1 ASN 1024 HD21 -0.02 -0.12 -0.05 -0.04 7.03 6.80 1u1iC1 ASN 1024 HD22 -0.04 0.14 -0.01 -0.04 7.74 7.78 1u1iC1 ASP 1025 H -0.04 0.17 -0.09 -0.55 8.40 7.89 1u1iC1 ASP 1025 HA -0.08 0.30 0.04 -0.75 4.63 4.13 1u1iC1 ASP 1025 HB2 -0.04 0.05 -0.64 -0.04 2.71 2.04 1u1iC1 ASP 1025 HB3 -0.05 -0.11 0.19 -0.04 2.70 2.69 1u1iC1 GLY 1026 H -0.56 0.72 0.34 -0.55 8.43 8.38 1u1iC1 GLY 1026 HA2 -0.49 0.24 0.44 -0.51 4.01 3.69 1u1iC1 GLY 1026 HA3 -1.38 -0.09 0.35 -0.51 4.01 2.38 1u1iC1 LYS 1027 H -0.24 0.99 0.34 -0.55 8.42 8.96 1u1iC1 LYS 1027 HA -0.19 -0.08 0.62 -0.75 4.32 3.92 1u1iC1 LYS 1027 HB2 -0.16 0.01 -0.39 -0.04 1.87 1.29 1u1iC1 LYS 1027 HB3 -0.23 0.18 -0.40 -0.04 1.79 1.30 1u1iC1 LYS 1027 HG2 -0.28 0.05 -0.14 -0.04 1.46 1.05 1u1iC1 LYS 1027 HG3 -0.22 -0.30 -0.44 -0.04 1.46 0.46 1u1iC1 LYS 1027 HD2 -0.18 -0.01 -0.26 -0.04 1.69 1.20 1u1iC1 LYS 1027 HD3 -0.16 0.10 -0.18 -0.04 1.68 1.40 1u1iC1 LYS 1027 HE2 -0.27 0.13 -0.16 -0.04 2.99 2.65 1u1iC1 LYS 1027 HE3 -0.24 -0.12 -0.07 -0.04 2.99 2.52 1u1iC1 THR 1028 H -0.18 0.04 -0.06 -0.55 8.28 7.53 1u1iC1 THR 1028 HA -0.09 0.40 0.67 -0.75 4.39 4.62 1u1iC1 THR 1028 HB 0.07 -0.05 -0.21 -0.04 4.32 4.10 1u1iC1 THR 1028 HG23 0.05 0.01 -0.28 -0.04 1.22 0.96 1u1iC1 GLY 1029 H -0.31 -0.08 -0.06 -0.55 8.43 7.43 1u1iC1 GLY 1029 HA2 -0.84 0.34 0.83 -0.51 4.01 3.84 1u1iC1 GLY 1029 HA3 -0.84 -0.00 0.25 -0.51 4.01 2.91 1u1iC1 GLU 1030 H -0.69 0.15 0.07 -0.55 8.60 7.58 1u1iC1 GLU 1030 HA -0.47 0.14 0.35 -0.75 4.29 3.55 1u1iC1 GLU 1030 HB2 -0.21 0.03 0.07 -0.04 2.09 1.94 1u1iC1 GLU 1030 HB3 -0.17 -0.08 0.11 -0.04 1.99 1.81 1u1iC1 GLU 1030 HG2 0.09 0.01 -0.25 -0.04 2.34 2.15 1u1iC1 GLU 1030 HG3 0.12 0.01 -0.07 -0.04 2.34 2.36 1u1iC1 THR 1031 H -0.22 0.08 -0.05 -0.55 8.28 7.54 1u1iC1 THR 1031 HA -0.15 0.11 0.29 -0.75 4.39 3.88 1u1iC1 THR 1031 HB -0.18 0.01 -0.12 -0.04 4.32 3.99 1u1iC1 THR 1031 HG23 -0.16 0.06 -0.03 -0.04 1.22 1.05 1u1iC1 LEU 1032 H -0.32 -0.11 -0.87 -0.55 8.37 6.52 1u1iC1 LEU 1032 HA -0.22 0.17 0.22 -0.75 4.35 3.76 1u1iC1 LEU 1032 HB2 -0.26 0.04 -0.33 -0.04 1.64 1.05 1u1iC1 LEU 1032 HB3 -0.34 0.14 -0.08 -0.04 1.64 1.31 1u1iC1 LEU 1032 HG -0.15 -0.05 -0.36 -0.04 1.64 1.03 1u1iC1 LEU 1032 HD13 -0.26 0.03 -0.04 -0.04 0.93 0.62 1u1iC1 LEU 1032 HD23 -0.08 0.01 -0.08 -0.04 0.89 0.70 1u1iC1 VAL 1033 H -0.30 0.47 -0.11 -0.55 8.24 7.74 1u1iC1 VAL 1033 HA -0.14 0.02 0.29 -0.75 4.13 3.54 1u1iC1 VAL 1033 HB -0.19 0.23 0.20 -0.04 2.12 2.32 1u1iC1 VAL 1033 HG13 -0.55 -0.02 -0.23 -0.04 0.97 0.14 1u1iC1 VAL 1033 HG23 -0.11 0.00 -0.00 -0.04 0.95 0.80 1u1iC1 LYS 1034 H -0.08 0.37 -0.23 -0.55 8.42 7.93 1u1iC1 LYS 1034 HA 0.17 0.03 0.61 -0.75 4.32 4.38 1u1iC1 LYS 1034 HB2 0.18 -0.02 -0.03 -0.04 1.87 1.95 1u1iC1 LYS 1034 HB3 -0.15 0.02 0.04 -0.04 1.79 1.66 1u1iC1 LYS 1034 HG2 -0.65 0.01 -0.21 -0.04 1.46 0.57 1u1iC1 LYS 1034 HG3 -1.79 -0.03 -0.04 -0.04 1.46 -0.44 1u1iC1 LYS 1034 HD2 -0.33 -0.02 -0.08 -0.04 1.69 1.22 1u1iC1 LYS 1034 HD3 -0.60 0.00 -0.14 -0.04 1.68 0.90 1u1iC1 LYS 1034 HE2 -1.55 -0.05 -0.09 -0.04 2.99 1.27 1u1iC1 LYS 1034 HE3 -0.20 -0.09 -0.07 -0.04 2.99 2.59 1u1iC1 THR 1035 H -0.15 0.62 -0.20 -0.55 8.28 8.01 1u1iC1 THR 1035 HA -0.16 0.06 0.47 -0.75 4.39 4.01 1u1iC1 THR 1035 HB -0.12 0.17 0.11 -0.04 4.32 4.44 1u1iC1 THR 1035 HG23 -0.16 0.14 0.02 -0.04 1.22 1.18 1u1iC1 THR 1036 H -0.10 0.16 -0.57 -0.55 8.28 7.22 1u1iC1 THR 1036 HA -0.06 -0.00 0.94 -0.75 4.39 4.51 1u1iC1 THR 1036 HB -0.09 0.06 0.03 -0.04 4.32 4.28 1u1iC1 THR 1036 HG23 -0.06 -0.03 0.01 -0.04 1.22 1.09 1u1iC1 LEU 1037 H -0.03 0.24 -0.07 -0.55 8.37 7.96 1u1iC1 LEU 1037 HA -0.18 0.19 0.94 -0.75 4.35 4.55 1u1iC1 LEU 1037 HB2 -0.08 0.02 0.02 -0.04 1.64 1.55 1u1iC1 LEU 1037 HB3 0.20 0.03 0.08 -0.04 1.64 1.90 1u1iC1 LEU 1037 HG -0.42 -0.05 -0.01 -0.04 1.64 1.12 1u1iC1 LEU 1037 HD13 -0.34 -0.00 -0.02 -0.04 0.93 0.52 1u1iC1 LEU 1037 HD23 -0.08 -0.01 -0.14 -0.04 0.89 0.63 1u1iC1 ALA 1038 H 0.02 0.42 0.08 -0.55 8.40 8.38 1u1iC1 ALA 1038 HA 0.39 0.01 0.41 -0.75 4.34 4.39 1u1iC1 ALA 1038 HB3 -0.12 0.03 0.05 -0.04 1.41 1.33 1u1iC1 PRO 1039 HA -0.22 0.14 0.44 -0.51 4.44 4.29 1u1iC1 PRO 1039 HB2 -0.60 0.02 -0.11 -0.04 2.28 1.55 1u1iC1 PRO 1039 HB3 -0.24 0.08 0.09 -0.04 2.02 1.91 1u1iC1 PRO 1039 HG2 -0.10 -0.00 0.01 -0.04 2.03 1.90 1u1iC1 PRO 1039 HG3 -0.10 0.08 0.06 -0.04 2.03 2.03 1u1iC1 PRO 1039 HD2 -0.16 0.07 -0.52 -0.04 3.68 3.03 1u1iC1 PRO 1039 HD3 -0.12 0.15 -0.02 -0.04 3.65 3.62 1u1iC1 MET 1040 H -0.40 0.27 -0.68 -0.55 8.47 7.11 1u1iC1 MET 1040 HA -0.48 0.01 0.35 -0.75 4.52 3.65 1u1iC1 MET 1040 HB2 -0.37 -0.04 0.10 -0.04 2.15 1.80 1u1iC1 MET 1040 HB3 -0.62 0.60 0.17 -0.04 2.03 2.14 1u1iC1 MET 1040 HG2 -0.95 0.00 -0.56 -0.04 2.63 1.08 1u1iC1 MET 1040 HG3 -0.36 -0.06 -0.05 -0.04 2.56 2.04 1u1iC1 MET 1040 HE3 -0.22 -0.01 -0.00 -0.04 2.10 1.83 1u1iC1 PHE 1041 H -0.29 0.49 -0.22 -0.55 8.34 7.76 1u1iC1 PHE 1041 HA -0.08 0.04 0.54 -0.75 4.62 4.37 1u1iC1 PHE 1041 HB2 -0.00 0.15 0.03 -0.04 3.15 3.28 1u1iC1 PHE 1041 HB3 0.02 -0.01 -0.14 -0.04 3.06 2.89 1u1iC1 PHE 1041 HD2 -0.13 0.03 -0.06 -0.04 7.28 7.09 1u1iC1 PHE 1041 HE2 -1.02 -0.03 -0.14 -0.04 7.38 6.16 1u1iC1 PHE 1041 HZ -1.05 -0.03 -0.12 -0.04 7.32 6.08 1u1iC1 ALA 1042 H -0.03 0.21 -0.12 -0.55 8.40 7.92 1u1iC1 ALA 1042 HA 0.17 0.12 0.54 -0.75 4.34 4.43 1u1iC1 ALA 1042 HB3 0.08 0.02 0.18 -0.04 1.41 1.64 1u1iC1 TYR 1043 H -0.04 0.37 -0.37 -0.55 8.29 7.70 1u1iC1 TYR 1043 HA 0.02 0.09 0.52 -0.75 4.56 4.43 1u1iC1 TYR 1043 HB2 -0.03 0.12 0.08 -0.04 3.06 3.19 1u1iC1 TYR 1043 HB3 -0.01 -0.06 0.04 -0.04 2.98 2.92 1u1iC1 TYR 1043 HD2 -0.01 -0.02 -0.16 -0.04 7.15 6.92 1u1iC1 TYR 1043 HE2 0.01 -0.02 -0.06 -0.04 6.85 6.73 1u1iC1 ARG 1044 H 0.12 0.24 -0.30 -0.55 8.46 7.97 1u1iC1 ARG 1044 HA 0.08 0.12 0.65 -0.75 4.34 4.44 1u1iC1 ARG 1044 HB2 0.10 0.05 0.13 -0.04 1.90 2.13 1u1iC1 ARG 1044 HB3 0.10 -0.08 0.16 -0.04 1.80 1.94 1u1iC1 ARG 1044 HG2 0.05 0.04 -0.05 -0.04 1.67 1.66 1u1iC1 ARG 1044 HG3 0.01 -0.05 0.01 -0.04 1.67 1.61 1u1iC1 ARG 1044 HD2 0.03 -0.06 0.02 -0.04 3.22 3.17 1u1iC1 ARG 1044 HD3 0.05 0.07 0.04 -0.04 3.22 3.34 1u1iC1 ASN 1045 H 0.14 0.19 -0.71 -0.55 8.53 7.60 1u1iC1 ASN 1045 HA 0.12 0.10 0.28 -0.75 4.76 4.50 1u1iC1 ASN 1045 HB2 0.08 0.04 -0.09 -0.04 2.88 2.87 1u1iC1 ASN 1045 HB3 0.08 0.01 -0.19 -0.04 2.79 2.64 1u1iC1 ASN 1045 HD21 0.05 -0.04 0.02 -0.04 7.03 7.02 1u1iC1 ASN 1045 HD22 0.06 -0.03 0.01 -0.04 7.74 7.74 1u1iC1 MET 1046 H 0.17 0.37 -0.29 -0.55 8.47 8.17 1u1iC1 MET 1046 HA 0.10 0.14 0.93 -0.75 4.52 4.94 1u1iC1 MET 1046 HB2 0.24 -0.13 -0.13 -0.04 2.15 2.09 1u1iC1 MET 1046 HB3 0.20 0.20 0.03 -0.04 2.03 2.42 1u1iC1 MET 1046 HG2 0.17 0.22 -0.13 -0.04 2.63 2.85 1u1iC1 MET 1046 HG3 0.24 -0.06 -0.10 -0.04 2.56 2.60 1u1iC1 MET 1046 HE3 0.25 -0.01 -0.05 -0.04 2.10 2.25 1u1iC1 GLU 1047 H 0.03 0.50 0.24 -0.55 8.60 8.82 1u1iC1 GLU 1047 HA -0.01 0.18 0.93 -0.75 4.29 4.64 1u1iC1 GLU 1047 HB2 -0.32 0.03 -0.01 -0.04 2.09 1.75 1u1iC1 GLU 1047 HB3 -0.10 0.02 0.05 -0.04 1.99 1.92 1u1iC1 GLU 1047 HG2 -0.08 -0.10 -0.10 -0.04 2.34 2.02 1u1iC1 GLU 1047 HG3 -0.07 0.15 -0.67 -0.04 2.34 1.71 1u1iC1 VAL 1048 H 0.43 0.18 0.07 -0.55 8.24 8.37 1u1iC1 VAL 1048 HA -0.02 0.05 0.85 -0.75 4.13 4.26 1u1iC1 VAL 1048 HB 0.27 0.02 0.01 -0.04 2.12 2.37 1u1iC1 VAL 1048 HG13 0.16 0.00 -0.35 -0.04 0.97 0.74 1u1iC1 VAL 1048 HG23 -0.06 -0.00 -0.12 -0.04 0.95 0.73 1u1iC1 VAL 1049 H -0.01 0.85 0.49 -0.55 8.24 9.01 1u1iC1 VAL 1049 HA 0.06 0.10 0.72 -0.75 4.13 4.26 1u1iC1 VAL 1049 HB 0.03 -0.10 0.21 -0.04 2.12 2.22 1u1iC1 VAL 1049 HG13 0.02 -0.01 -0.01 -0.04 0.97 0.92 1u1iC1 VAL 1049 HG23 -0.18 0.03 -0.09 -0.04 0.95 0.67 1u1iC1 GLY 1050 H 0.08 0.23 0.34 -0.55 8.43 8.53 1u1iC1 GLY 1050 HA2 0.23 0.42 0.94 -0.51 4.01 5.09 1u1iC1 GLY 1050 HA3 0.21 -0.05 0.33 -0.51 4.01 4.00 1u1iC1 TRP 1051 H 0.29 0.54 0.26 -0.55 7.97 8.52 1u1iC1 TRP 1051 HA -0.02 0.21 1.23 -0.75 4.62 5.29 1u1iC1 TRP 1051 HB2 0.01 -0.01 -0.04 -0.04 3.23 3.15 1u1iC1 TRP 1051 HB3 0.01 -0.02 0.12 -0.04 3.23 3.30 1u1iC1 TRP 1051 HD1 0.04 -0.02 -0.50 -0.04 7.22 6.69 1u1iC1 TRP 1051 HE1 0.11 -0.06 -0.11 -0.04 10.20 10.10 1u1iC1 TRP 1051 HE3 0.03 0.01 -0.09 -0.04 7.59 7.49 1u1iC1 TRP 1051 HZ2 0.40 -0.04 -0.10 -0.04 7.44 7.65 1u1iC1 TRP 1051 HZ3 0.16 0.01 -0.06 -0.04 7.13 7.19 1u1iC1 TRP 1051 HH2 0.13 -0.05 -0.09 -0.04 7.19 7.14 1u1iC1 MET 1052 H -0.04 0.72 0.42 -0.55 8.47 9.02 1u1iC1 MET 1052 HA 0.25 0.29 1.47 -0.75 4.52 5.77 1u1iC1 MET 1052 HB2 0.22 -0.01 0.02 -0.04 2.15 2.34 1u1iC1 MET 1052 HB3 0.23 -0.05 0.20 -0.04 2.03 2.37 1u1iC1 MET 1052 HG2 0.20 0.04 -0.56 -0.04 2.63 2.27 1u1iC1 MET 1052 HG3 0.17 0.02 -0.08 -0.04 2.56 2.63 1u1iC1 MET 1052 HE3 0.13 -0.02 -0.20 -0.04 2.10 1.96 1u1iC1 SER 1053 H 0.23 1.17 0.54 -0.55 8.46 9.85 1u1iC1 SER 1053 HA 0.22 0.15 1.05 -0.75 4.49 5.16 1u1iC1 SER 1053 HB2 0.11 -0.04 0.28 -0.04 3.95 4.27 1u1iC1 SER 1053 HB3 0.12 -0.10 0.06 -0.04 3.93 3.97 1u1iC1 TYR 1054 H 0.25 0.42 0.29 -0.55 8.29 8.70 1u1iC1 TYR 1054 HA 0.10 0.24 0.99 -0.75 4.56 5.13 1u1iC1 TYR 1054 HB2 0.09 0.01 -0.14 -0.04 3.06 2.98 1u1iC1 TYR 1054 HB3 0.14 -0.03 0.16 -0.04 2.98 3.21 1u1iC1 TYR 1054 HD2 0.02 -0.02 -0.08 -0.04 7.15 7.04 1u1iC1 TYR 1054 HE2 -0.02 -0.02 -0.09 -0.04 6.85 6.68 1u1iC1 ASN 1055 H -0.29 0.78 0.46 -0.55 8.53 8.93 1u1iC1 ASN 1055 HA 0.07 0.30 1.11 -0.75 4.76 5.49 1u1iC1 ASN 1055 HB2 -0.06 -0.01 0.12 -0.04 2.88 2.89 1u1iC1 ASN 1055 HB3 -0.00 -0.03 0.04 -0.04 2.79 2.76 1u1iC1 ASN 1055 HD21 0.03 -0.01 -0.17 -0.04 7.03 6.83 1u1iC1 ASN 1055 HD22 -0.02 0.24 -0.10 -0.04 7.74 7.82 1u1iC1 ILE 1056 H 0.04 0.54 0.36 -0.55 8.25 8.64 1u1iC1 ILE 1056 HA -0.00 0.42 0.97 -0.75 4.18 4.81 1u1iC1 ILE 1056 HB -0.07 -0.00 -0.06 -0.04 1.89 1.72 1u1iC1 ILE 1056 HG12 0.30 0.02 -0.04 -0.04 1.49 1.72 1u1iC1 ILE 1056 HG13 0.04 -0.03 0.29 -0.04 1.21 1.47 1u1iC1 ILE 1056 HG23 -0.00 -0.00 -0.20 -0.04 0.93 0.69 1u1iC1 ILE 1056 HD13 -0.37 -0.00 -0.03 -0.04 0.88 0.44 1u1iC1 LEU 1057 H 0.09 0.63 0.31 -0.55 8.37 8.86 1u1iC1 LEU 1057 HA 0.05 0.20 0.55 -0.75 4.35 4.41 1u1iC1 LEU 1057 HB2 0.06 -0.15 0.09 -0.04 1.64 1.59 1u1iC1 LEU 1057 HB3 0.04 0.08 0.03 -0.04 1.64 1.74 1u1iC1 LEU 1057 HG 0.04 0.04 -0.22 -0.04 1.64 1.46 1u1iC1 LEU 1057 HD13 0.08 0.02 -0.11 -0.04 0.93 0.87 1u1iC1 LEU 1057 HD23 0.05 -0.06 -0.11 -0.04 0.89 0.72 1u1iC1 GLY 1058 H 0.04 0.46 0.18 -0.55 8.43 8.57 1u1iC1 GLY 1058 HA2 0.19 0.17 0.83 -0.51 4.01 4.69 1u1iC1 GLY 1058 HA3 -0.12 0.03 -0.04 -0.51 4.01 3.37 1u1iC1 ASP 1059 H 0.04 0.13 0.05 -0.55 8.40 8.07 1u1iC1 ASP 1059 HA -0.04 0.34 0.68 -0.75 4.63 4.87 1u1iC1 ASP 1059 HB2 -0.22 0.11 0.15 -0.04 2.71 2.71 1u1iC1 ASP 1059 HB3 -0.09 -0.01 -0.12 -0.04 2.70 2.43 1u1iC1 TYR 1060 H -0.28 0.19 0.14 -0.55 8.29 7.79 1u1iC1 TYR 1060 HA 0.05 0.18 0.35 -0.75 4.56 4.39 1u1iC1 TYR 1060 HB2 0.04 -0.10 0.08 -0.04 3.06 3.04 1u1iC1 TYR 1060 HB3 0.06 0.04 0.03 -0.04 2.98 3.06 1u1iC1 TYR 1060 HD2 0.15 -0.03 0.05 -0.04 7.15 7.28 1u1iC1 TYR 1060 HE2 0.20 0.08 0.02 -0.04 6.85 7.11 1u1iC1 ASP 1061 H 0.10 -0.02 -0.43 -0.55 8.40 7.50 1u1iC1 ASP 1061 HA 0.09 0.14 0.57 -0.75 4.63 4.68 1u1iC1 ASP 1061 HB2 0.07 -0.05 0.05 -0.04 2.71 2.74 1u1iC1 ASP 1061 HB3 0.06 -0.02 0.03 -0.04 2.70 2.72 1u1iC1 GLY 1062 H 0.10 -0.04 -0.16 -0.55 8.43 7.77 1u1iC1 GLY 1062 HA2 0.11 0.11 0.25 -0.51 4.01 3.97 1u1iC1 GLY 1062 HA3 0.20 0.03 -0.14 -0.51 4.01 3.59 1u1iC1 LYS 1063 H 0.13 0.62 -0.50 -0.55 8.42 8.12 1u1iC1 LYS 1063 HA -0.29 0.05 0.30 -0.75 4.32 3.63 1u1iC1 LYS 1063 HB2 0.15 -0.17 0.02 -0.04 1.87 1.83 1u1iC1 LYS 1063 HB3 0.05 0.03 -0.09 -0.04 1.79 1.74 1u1iC1 LYS 1063 HG2 0.15 0.08 -0.12 -0.04 1.46 1.53 1u1iC1 LYS 1063 HG3 0.17 -0.19 -0.39 -0.04 1.46 1.00 1u1iC1 LYS 1063 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.67 1u1iC1 LYS 1063 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 1u1iC1 LYS 1063 HE2 0.28 -0.11 -0.04 -0.04 2.99 3.08 1u1iC1 LYS 1063 HE3 0.12 0.08 0.03 -0.04 2.99 3.17 1u1iC1 VAL 1064 H 0.05 0.24 -0.30 -0.55 8.24 7.68 1u1iC1 VAL 1064 HA -0.01 0.33 0.79 -0.75 4.13 4.48 1u1iC1 VAL 1064 HB 0.04 -0.00 0.19 -0.04 2.12 2.31 1u1iC1 VAL 1064 HG13 0.02 -0.03 -0.19 -0.04 0.97 0.73 1u1iC1 VAL 1064 HG23 0.02 0.03 0.01 -0.04 0.95 0.97 1u1iC1 LEU 1065 H 0.03 0.54 -0.10 -0.55 8.37 8.29 1u1iC1 LEU 1065 HA 0.01 -0.07 0.41 -0.75 4.35 3.95 1u1iC1 LEU 1065 HB2 0.04 0.03 -0.01 -0.04 1.64 1.66 1u1iC1 LEU 1065 HB3 0.02 0.03 0.07 -0.04 1.64 1.73 1u1iC1 LEU 1065 HG 0.03 0.08 -0.02 -0.04 1.64 1.68 1u1iC1 LEU 1065 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 1u1iC1 LEU 1065 HD23 0.01 -0.03 -0.14 -0.04 0.89 0.69 1u1iC1 SER 1066 H -0.04 0.10 -0.93 -0.55 8.46 7.04 1u1iC1 SER 1066 HA -0.01 0.02 0.43 -0.75 4.49 4.18 1u1iC1 SER 1066 HB2 -0.22 0.15 0.08 -0.04 3.95 3.92 1u1iC1 SER 1066 HB3 -0.10 -0.07 0.08 -0.04 3.93 3.80 1u1iC1 ALA 1067 H -0.03 0.14 -0.06 -0.55 8.40 7.91 1u1iC1 ALA 1067 HA -0.01 0.14 0.49 -0.75 4.34 4.21 1u1iC1 ALA 1067 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.45 1u1iC1 ARG 1068 H 0.00 0.15 0.13 -0.55 8.46 8.19 1u1iC1 ARG 1068 HA 0.01 0.28 0.77 -0.75 4.34 4.65 1u1iC1 ARG 1068 HB2 0.01 0.08 0.08 -0.04 1.90 2.03 1u1iC1 ARG 1068 HB3 0.01 -0.03 0.09 -0.04 1.80 1.83 1u1iC1 ARG 1068 HG2 0.01 -0.03 0.23 -0.04 1.67 1.84 1u1iC1 ARG 1068 HG3 0.01 0.06 0.08 -0.04 1.67 1.79 1u1iC1 ARG 1068 HD2 0.01 0.03 0.05 -0.04 3.22 3.27 1u1iC1 ARG 1068 HD3 0.01 -0.05 0.03 -0.04 3.22 3.17 1u1iC1 ASP 1069 H 0.00 -0.02 -0.28 -0.55 8.40 7.56 1u1iC1 ASP 1069 HA 0.01 0.26 0.72 -0.75 4.63 4.86 1u1iC1 ASP 1069 HB2 0.01 -0.19 0.19 -0.04 2.71 2.67 1u1iC1 ASP 1069 HB3 0.01 0.08 0.10 -0.04 2.70 2.84 1u1iC1 ASN 1070 H 0.01 0.07 -0.02 -0.55 8.53 8.04 1u1iC1 ASN 1070 HA 0.01 0.12 -0.35 -0.75 4.76 3.78 1u1iC1 ASN 1070 HB2 0.01 0.09 -0.29 -0.04 2.88 2.65 1u1iC1 ASN 1070 HB3 0.02 0.06 -0.21 -0.04 2.79 2.62 1u1iC1 ASN 1070 HD21 -0.00 -0.17 0.16 -0.04 7.03 6.98 1u1iC1 ASN 1070 HD22 0.01 0.16 -0.05 -0.04 7.74 7.82 1u1iC1 LYS 1071 H 0.01 0.13 -0.38 -0.55 8.42 7.62 1u1iC1 LYS 1071 HA 0.01 -0.06 0.30 -0.75 4.32 3.82 1u1iC1 LYS 1071 HB2 0.01 0.02 0.19 -0.04 1.87 2.04 1u1iC1 LYS 1071 HB3 0.01 0.38 0.04 -0.04 1.79 2.18 1u1iC1 LYS 1071 HG2 0.00 -0.05 -0.59 -0.04 1.46 0.78 1u1iC1 LYS 1071 HG3 0.00 -0.12 -0.05 -0.04 1.46 1.25 1u1iC1 LYS 1071 HD2 0.01 0.54 -0.09 -0.04 1.69 2.10 1u1iC1 LYS 1071 HD3 0.01 -0.19 -0.03 -0.04 1.68 1.42 1u1iC1 LYS 1071 HE2 0.02 -0.19 0.07 -0.04 2.99 2.85 1u1iC1 LYS 1071 HE3 0.01 -0.16 0.11 -0.04 2.99 2.91 1u1iC1 GLU 1072 H 0.00 0.11 -0.76 -0.55 8.60 7.41 1u1iC1 GLU 1072 HA 0.00 -0.01 0.31 -0.75 4.29 3.83 1u1iC1 GLU 1072 HB2 0.00 0.13 0.20 -0.04 2.09 2.38 1u1iC1 GLU 1072 HB3 0.00 0.49 0.15 -0.04 1.99 2.59 1u1iC1 GLU 1072 HG2 0.00 -0.02 -0.31 -0.04 2.34 1.97 1u1iC1 GLU 1072 HG3 0.00 -0.05 0.05 -0.04 2.34 2.30 1u1iC1 SER 1073 H 0.00 0.36 -0.51 -0.55 8.46 7.77 1u1iC1 SER 1073 HA -0.01 0.03 0.41 -0.75 4.49 4.17 1u1iC1 SER 1073 HB2 0.01 0.49 0.19 -0.04 3.95 4.60 1u1iC1 SER 1073 HB3 -0.00 -0.18 0.10 -0.04 3.93 3.80 1u1iC1 LYS 1074 H -0.01 0.16 0.05 -0.55 8.42 8.07 1u1iC1 LYS 1074 HA -0.03 -0.01 0.29 -0.75 4.32 3.82 1u1iC1 LYS 1074 HB2 -0.01 -0.07 0.13 -0.04 1.87 1.88 1u1iC1 LYS 1074 HB3 -0.01 0.09 0.00 -0.04 1.79 1.83 1u1iC1 LYS 1074 HG2 -0.04 0.02 -0.10 -0.04 1.46 1.30 1u1iC1 LYS 1074 HG3 -0.04 0.00 0.04 -0.04 1.46 1.42 1u1iC1 LYS 1074 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.61 1u1iC1 LYS 1074 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.60 1u1iC1 LYS 1074 HE2 -0.02 0.07 -0.11 -0.04 2.99 2.90 1u1iC1 LYS 1074 HE3 -0.04 -0.02 -0.06 -0.04 2.99 2.84 1u1iC1 VAL 1075 H -0.01 0.53 -0.54 -0.55 8.24 7.66 1u1iC1 VAL 1075 HA -0.02 -0.06 0.26 -0.75 4.13 3.56 1u1iC1 VAL 1075 HB -0.01 0.14 0.02 -0.04 2.12 2.23 1u1iC1 VAL 1075 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.74 1u1iC1 VAL 1075 HG23 -0.01 0.03 -0.10 -0.04 0.95 0.83 1u1iC1 LEU 1076 H -0.02 0.66 -0.04 -0.55 8.37 8.42 1u1iC1 LEU 1076 HA -0.04 -0.01 0.38 -0.75 4.35 3.93 1u1iC1 LEU 1076 HB2 -0.03 0.11 0.23 -0.04 1.64 1.91 1u1iC1 LEU 1076 HB3 -0.03 -0.08 0.02 -0.04 1.64 1.50 1u1iC1 LEU 1076 HG -0.02 0.53 0.32 -0.04 1.64 2.43 1u1iC1 LEU 1076 HD13 -0.02 -0.05 0.05 -0.04 0.93 0.88 1u1iC1 LEU 1076 HD23 -0.02 -0.05 0.06 -0.04 0.89 0.85 1u1iC1 SER 1077 H -0.04 0.25 -0.11 -0.55 8.46 8.01 1u1iC1 SER 1077 HA -0.06 0.05 0.35 -0.75 4.49 4.08 1u1iC1 SER 1077 HB2 -0.07 -0.01 -0.16 -0.04 3.95 3.67 1u1iC1 SER 1077 HB3 -0.05 0.05 -0.04 -0.04 3.93 3.85 1u1iC1 LYS 1078 H -0.06 0.43 -0.38 -0.55 8.42 7.85 1u1iC1 LYS 1078 HA -0.12 0.05 0.48 -0.75 4.32 3.97 1u1iC1 LYS 1078 HB2 -0.06 0.12 0.01 -0.04 1.87 1.90 1u1iC1 LYS 1078 HB3 -0.08 -0.15 0.11 -0.04 1.79 1.62 1u1iC1 LYS 1078 HG2 -0.09 -0.09 -0.05 -0.04 1.46 1.19 1u1iC1 LYS 1078 HG3 -0.06 0.42 0.05 -0.04 1.46 1.83 1u1iC1 LYS 1078 HD2 -0.07 -0.17 -0.04 -0.04 1.69 1.37 1u1iC1 LYS 1078 HD3 -0.06 -0.06 -0.08 -0.04 1.68 1.44 1u1iC1 LYS 1078 HE2 -0.03 0.02 -0.20 -0.04 2.99 2.74 1u1iC1 LYS 1078 HE3 -0.04 0.11 -0.08 -0.04 2.99 2.94 1u1iC1 ASP 1079 H -0.08 0.60 -0.48 -0.55 8.40 7.90 1u1iC1 ASP 1079 HA -0.11 0.13 0.92 -0.75 4.63 4.82 1u1iC1 ASP 1079 HB2 -0.05 0.09 -0.03 -0.04 2.71 2.68 1u1iC1 ASP 1079 HB3 -0.06 0.04 0.18 -0.04 2.70 2.82 1u1iC1 LYS 1080 H -0.08 0.58 0.22 -0.55 8.42 8.59 1u1iC1 LYS 1080 HA -0.08 0.04 0.40 -0.75 4.32 3.92 1u1iC1 LYS 1080 HB2 -0.07 0.08 -0.03 -0.04 1.87 1.81 1u1iC1 LYS 1080 HB3 -0.06 -0.03 0.08 -0.04 1.79 1.74 1u1iC1 LYS 1080 HG2 -0.05 -0.04 0.04 -0.04 1.46 1.37 1u1iC1 LYS 1080 HG3 -0.06 0.40 0.12 -0.04 1.46 1.87 1u1iC1 LYS 1080 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.56 1u1iC1 LYS 1080 HD3 -0.04 -0.04 -0.07 -0.04 1.68 1.49 1u1iC1 LYS 1080 HE2 -0.06 0.06 -0.25 -0.04 2.99 2.70 1u1iC1 LYS 1080 HE3 -0.05 0.04 -0.07 -0.04 2.99 2.87 1u1iC1 VAL 1081 H -0.12 0.29 -0.29 -0.55 8.24 7.57 1u1iC1 VAL 1081 HA -0.12 0.09 0.29 -0.75 4.13 3.63 1u1iC1 VAL 1081 HB -0.21 -0.03 -0.14 -0.04 2.12 1.71 1u1iC1 VAL 1081 HG13 -0.21 -0.02 -0.31 -0.04 0.97 0.39 1u1iC1 VAL 1081 HG23 -0.13 0.17 0.12 -0.04 0.95 1.07 1u1iC1 LEU 1082 H -0.19 0.27 -0.61 -0.55 8.37 7.29 1u1iC1 LEU 1082 HA -0.25 0.04 0.21 -0.75 4.35 3.60 1u1iC1 LEU 1082 HB2 -0.26 0.16 0.04 -0.04 1.64 1.54 1u1iC1 LEU 1082 HB3 -0.18 0.05 -0.05 -0.04 1.64 1.42 1u1iC1 LEU 1082 HG -0.26 -0.02 -0.04 -0.04 1.64 1.29 1u1iC1 LEU 1082 HD13 -0.80 -0.00 -0.12 -0.04 0.93 -0.04 1u1iC1 LEU 1082 HD23 -0.27 0.01 -0.05 -0.04 0.89 0.54 1u1iC1 GLU 1083 H -0.12 0.30 -0.01 -0.55 8.60 8.22 1u1iC1 GLU 1083 HA -0.14 0.22 0.41 -0.75 4.29 4.03 1u1iC1 GLU 1083 HB2 -0.07 0.07 0.08 -0.04 2.09 2.13 1u1iC1 GLU 1083 HB3 -0.05 -0.04 -0.07 -0.04 1.99 1.79 1u1iC1 GLU 1083 HG2 -0.05 -0.02 0.01 -0.04 2.34 2.24 1u1iC1 GLU 1083 HG3 -0.07 0.03 0.11 -0.04 2.34 2.36 1u1iC1 LYS 1084 H -0.10 0.32 -0.35 -0.55 8.42 7.74 1u1iC1 LYS 1084 HA -0.05 0.07 0.32 -0.75 4.32 3.90 1u1iC1 LYS 1084 HB2 -0.06 0.04 0.02 -0.04 1.87 1.83 1u1iC1 LYS 1084 HB3 -0.04 -0.01 0.07 -0.04 1.79 1.76 1u1iC1 LYS 1084 HG2 -0.05 -0.05 -0.04 -0.04 1.46 1.27 1u1iC1 LYS 1084 HG3 -0.08 -0.01 0.00 -0.04 1.46 1.33 1u1iC1 LYS 1084 HD2 -0.08 0.05 -0.10 -0.04 1.69 1.52 1u1iC1 LYS 1084 HD3 -0.06 -0.01 -0.06 -0.04 1.68 1.52 1u1iC1 LYS 1084 HE2 -0.05 -0.06 -0.07 -0.04 2.99 2.76 1u1iC1 LYS 1084 HE3 -0.07 -0.06 -0.35 -0.04 2.99 2.47 1u1iC1 MET 1085 H -0.12 0.22 -0.77 -0.55 8.47 7.26 1u1iC1 MET 1085 HA -0.06 0.10 0.82 -0.75 4.52 4.63 1u1iC1 MET 1085 HB2 -0.15 0.14 0.01 -0.04 2.15 2.11 1u1iC1 MET 1085 HB3 -0.12 -0.08 -0.07 -0.04 2.03 1.72 1u1iC1 MET 1085 HG2 -0.08 -0.11 0.02 -0.04 2.63 2.42 1u1iC1 MET 1085 HG3 -0.12 0.16 -0.16 -0.04 2.56 2.41 1u1iC1 MET 1085 HE3 -0.24 0.04 -0.16 -0.04 2.10 1.70 1u1iC1 LEU 1086 H -0.14 0.11 0.10 -0.55 8.37 7.89 1u1iC1 LEU 1086 HA -0.05 0.16 0.89 -0.75 4.35 4.60 1u1iC1 LEU 1086 HB2 -0.66 0.08 0.24 -0.04 1.64 1.26 1u1iC1 LEU 1086 HB3 -0.94 -0.01 0.07 -0.04 1.64 0.71 1u1iC1 LEU 1086 HG -0.23 0.09 -0.15 -0.04 1.64 1.31 1u1iC1 LEU 1086 HD13 -0.29 -0.01 -0.04 -0.04 0.93 0.55 1u1iC1 LEU 1086 HD23 -0.03 0.08 -0.27 -0.04 0.89 0.63 1u1iC1 GLY 1087 H -0.12 0.47 0.40 -0.55 8.43 8.63 1u1iC1 GLY 1087 HA2 0.00 0.02 0.35 -0.51 4.01 3.87 1u1iC1 GLY 1087 HA3 0.06 0.12 0.68 -0.51 4.01 4.37 1u1iC1 TYR 1088 H -0.23 0.14 0.14 -0.55 8.29 7.78 1u1iC1 TYR 1088 HA 0.02 0.11 0.70 -0.75 4.56 4.63 1u1iC1 TYR 1088 HB2 0.02 -0.00 0.01 -0.04 3.06 3.05 1u1iC1 TYR 1088 HB3 0.02 0.09 -0.17 -0.04 2.98 2.88 1u1iC1 TYR 1088 HD2 0.03 0.08 -0.32 -0.04 7.15 6.90 1u1iC1 TYR 1088 HE2 0.05 0.14 0.02 -0.04 6.85 7.02 1u1iC1 SER 1089 H 0.14 0.16 0.08 -0.55 8.46 8.30 1u1iC1 SER 1089 HA -0.02 0.20 0.94 -0.75 4.49 4.86 1u1iC1 SER 1089 HB2 0.05 -0.03 0.18 -0.04 3.95 4.11 1u1iC1 SER 1089 HB3 0.02 0.06 0.02 -0.04 3.93 4.00 1u1iC1 PRO 1090 HA 0.20 0.14 0.59 -0.51 4.44 4.85 1u1iC1 PRO 1090 HB2 0.19 -0.03 -0.36 -0.04 2.28 2.05 1u1iC1 PRO 1090 HB3 0.24 0.17 -0.24 -0.04 2.02 2.15 1u1iC1 PRO 1090 HG2 0.06 -0.05 -0.08 -0.04 2.03 1.92 1u1iC1 PRO 1090 HG3 0.04 0.00 -0.08 -0.04 2.03 1.95 1u1iC1 PRO 1090 HD2 -0.07 0.01 0.22 -0.04 3.68 3.80 1u1iC1 PRO 1090 HD3 -0.17 0.29 -0.06 -0.04 3.65 3.67 1u1iC1 TYR 1091 H 0.24 0.35 0.31 -0.55 8.29 8.65 1u1iC1 TYR 1091 HA 0.07 0.02 0.55 -0.75 4.56 4.44 1u1iC1 TYR 1091 HB2 0.07 0.01 0.17 -0.04 3.06 3.27 1u1iC1 TYR 1091 HB3 0.08 -0.05 0.17 -0.04 2.98 3.14 1u1iC1 TYR 1091 HD2 0.07 -0.03 -0.11 -0.04 7.15 7.03 1u1iC1 TYR 1091 HE2 0.05 -0.03 -0.07 -0.04 6.85 6.76 1u1iC1 SER 1092 H -0.37 0.16 0.29 -0.55 8.46 7.99 1u1iC1 SER 1092 HA 0.08 0.17 1.03 -0.75 4.49 5.02 1u1iC1 SER 1092 HB2 -0.01 0.05 -0.01 -0.04 3.95 3.94 1u1iC1 SER 1092 HB3 -0.10 -0.03 0.15 -0.04 3.93 3.90 1u1iC1 ILE 1093 H 0.12 0.70 0.42 -0.55 8.25 8.95 1u1iC1 ILE 1093 HA -0.01 0.13 0.91 -0.75 4.18 4.46 1u1iC1 ILE 1093 HB 0.18 -0.00 0.21 -0.04 1.89 2.23 1u1iC1 ILE 1093 HG12 0.15 0.01 -0.00 -0.04 1.49 1.60 1u1iC1 ILE 1093 HG13 0.09 0.02 -0.41 -0.04 1.21 0.87 1u1iC1 ILE 1093 HG23 0.14 -0.00 -0.13 -0.04 0.93 0.90 1u1iC1 ILE 1093 HD13 0.33 -0.01 -0.08 -0.04 0.88 1.08 1u1iC1 THR 1094 H 0.04 0.22 0.13 -0.55 8.28 8.12 1u1iC1 THR 1094 HA 0.10 0.28 1.07 -0.75 4.39 5.09 1u1iC1 THR 1094 HB -0.00 -0.02 0.05 -0.04 4.32 4.30 1u1iC1 THR 1094 HG23 -0.00 -0.01 -0.21 -0.04 1.22 0.96 1u1iC1 GLU 1095 H 0.10 0.60 0.33 -0.55 8.60 9.08 1u1iC1 GLU 1095 HA 0.02 0.20 1.00 -0.75 4.29 4.76 1u1iC1 GLU 1095 HB2 0.14 -0.04 -0.01 -0.04 2.09 2.14 1u1iC1 GLU 1095 HB3 0.10 0.02 0.06 -0.04 1.99 2.13 1u1iC1 GLU 1095 HG2 0.12 0.01 -0.55 -0.04 2.34 1.89 1u1iC1 GLU 1095 HG3 0.29 0.05 -0.09 -0.04 2.34 2.54 1u1iC1 ILE 1096 H -0.04 0.27 0.14 -0.55 8.25 8.07 1u1iC1 ILE 1096 HA -0.17 0.28 1.02 -0.75 4.18 4.56 1u1iC1 ILE 1096 HB -0.02 0.05 0.13 -0.04 1.89 2.02 1u1iC1 ILE 1096 HG12 -0.04 -0.03 -0.14 -0.04 1.49 1.25 1u1iC1 ILE 1096 HG13 -0.03 -0.02 -0.31 -0.04 1.21 0.80 1u1iC1 ILE 1096 HG23 0.00 -0.02 -0.24 -0.04 0.93 0.63 1u1iC1 ILE 1096 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.69 1u1iC1 GLN 1097 H -0.21 0.72 0.43 -0.55 8.47 8.87 1u1iC1 GLN 1097 HA 0.05 0.20 1.00 -0.75 4.36 4.85 1u1iC1 GLN 1097 HB2 -0.06 -0.00 0.09 -0.04 2.15 2.14 1u1iC1 GLN 1097 HB3 0.15 0.13 0.05 -0.04 2.02 2.31 1u1iC1 GLN 1097 HG2 0.06 -0.03 -0.15 -0.04 2.40 2.23 1u1iC1 GLN 1097 HG3 0.28 -0.01 -0.02 -0.04 2.39 2.59 1u1iC1 GLN 1097 HE21 0.09 -0.01 0.05 -0.04 6.97 7.06 1u1iC1 GLN 1097 HE22 0.09 0.01 0.01 -0.04 7.69 7.75 1u1iC1 TYR 1098 H 0.21 0.13 0.20 -0.55 8.29 8.29 1u1iC1 TYR 1098 HA 0.07 0.23 0.68 -0.75 4.56 4.78 1u1iC1 TYR 1098 HB2 0.03 0.06 0.15 -0.04 3.06 3.26 1u1iC1 TYR 1098 HB3 0.03 -0.02 0.11 -0.04 2.98 3.06 1u1iC1 TYR 1098 HD2 0.02 0.05 -0.03 -0.04 7.15 7.15 1u1iC1 TYR 1098 HE2 0.00 0.08 -0.02 -0.04 6.85 6.87 1u1iC1 PHE 1099 H -0.31 0.25 -0.07 -0.55 8.34 7.66 1u1iC1 PHE 1099 HA -0.23 0.15 0.50 -0.75 4.62 4.28 1u1iC1 PHE 1099 HB2 -0.04 0.10 -0.41 -0.04 3.15 2.77 1u1iC1 PHE 1099 HB3 -0.07 -0.12 -0.05 -0.04 3.06 2.78 1u1iC1 PHE 1099 HD2 -0.03 -0.06 -0.04 -0.04 7.28 7.11 1u1iC1 PHE 1099 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.32 1u1iC1 PHE 1099 HZ -0.01 0.03 -0.03 -0.04 7.32 7.27 1u1iC1 PRO 1100 HA -0.34 0.06 0.28 -0.51 4.44 3.92 1u1iC1 PRO 1100 HB2 -0.17 0.08 -0.06 -0.04 2.28 2.08 1u1iC1 PRO 1100 HB3 -0.24 0.07 0.11 -0.04 2.02 1.91 1u1iC1 PRO 1100 HG2 -0.34 0.03 0.04 -0.04 2.03 1.72 1u1iC1 PRO 1100 HG3 -0.26 0.09 0.04 -0.04 2.03 1.86 1u1iC1 PRO 1100 HD2 -0.61 0.18 0.09 -0.04 3.68 3.30 1u1iC1 PRO 1100 HD3 -1.05 0.15 0.04 -0.04 3.65 2.75 1u1iC1 SER 1101 H -0.20 0.11 -0.35 -0.55 8.46 7.48 1u1iC1 SER 1101 HA -0.06 0.14 0.33 -0.75 4.49 4.15 1u1iC1 SER 1101 HB2 0.06 0.06 -0.05 -0.04 3.95 3.97 1u1iC1 SER 1101 HB3 -0.05 0.03 0.04 -0.04 3.93 3.92 1u1iC1 LEU 1102 H 0.18 0.29 -0.16 -0.55 8.37 8.13 1u1iC1 LEU 1102 HA 0.02 0.13 0.41 -0.75 4.35 4.16 1u1iC1 LEU 1102 HB2 0.08 -0.00 0.01 -0.04 1.64 1.68 1u1iC1 LEU 1102 HB3 0.01 0.13 0.00 -0.04 1.64 1.74 1u1iC1 LEU 1102 HG 0.08 -0.08 -0.04 -0.04 1.64 1.57 1u1iC1 LEU 1102 HD13 -0.16 0.02 -0.01 -0.04 0.93 0.74 1u1iC1 LEU 1102 HD23 -0.03 0.06 0.05 -0.04 0.89 0.93 1u1iC1 VAL 1103 H -0.02 0.18 -0.44 -0.55 8.24 7.41 1u1iC1 VAL 1103 HA -0.05 -0.02 0.15 -0.75 4.13 3.46 1u1iC1 VAL 1103 HB -0.09 0.14 0.11 -0.04 2.12 2.24 1u1iC1 VAL 1103 HG13 -0.12 -0.04 0.00 -0.04 0.97 0.77 1u1iC1 VAL 1103 HG23 -0.07 0.12 -0.18 -0.04 0.95 0.78 1u1iC1 ASP 1104 H -0.11 0.27 0.23 -0.55 8.40 8.24 1u1iC1 ASP 1104 HA -0.04 0.00 0.72 -0.75 4.63 4.56 1u1iC1 ASP 1104 HB2 -0.16 -0.03 0.13 -0.04 2.71 2.61 1u1iC1 ASP 1104 HB3 -0.16 0.13 0.11 -0.04 2.70 2.73 1u1iC1 ASN 1105 H -0.05 0.55 -0.07 -0.55 8.53 8.40 1u1iC1 ASN 1105 HA -0.03 0.10 0.52 -0.75 4.76 4.60 1u1iC1 ASN 1105 HB2 -0.06 0.01 0.16 -0.04 2.88 2.95 1u1iC1 ASN 1105 HB3 -0.03 0.01 0.23 -0.04 2.79 2.96 1u1iC1 ASN 1105 HD21 -0.10 -0.11 -0.18 -0.04 7.03 6.60 1u1iC1 ASN 1105 HD22 -0.04 0.35 -0.19 -0.04 7.74 7.82 1u1iC1 LYS 1106 H 0.04 0.23 0.54 -0.55 8.42 8.68 1u1iC1 LYS 1106 HA 0.04 0.09 0.55 -0.75 4.32 4.25 1u1iC1 LYS 1106 HB2 0.07 -0.08 0.13 -0.04 1.87 1.95 1u1iC1 LYS 1106 HB3 0.14 -0.12 0.21 -0.04 1.79 1.99 1u1iC1 LYS 1106 HG2 0.16 0.08 -0.46 -0.04 1.46 1.19 1u1iC1 LYS 1106 HG3 0.06 0.04 -0.08 -0.04 1.46 1.44 1u1iC1 LYS 1106 HD2 0.07 -0.06 -0.01 -0.04 1.69 1.65 1u1iC1 LYS 1106 HD3 0.12 -0.09 -0.08 -0.04 1.68 1.59 1u1iC1 LYS 1106 HE2 -0.07 -0.16 -0.03 -0.04 2.99 2.69 1u1iC1 LYS 1106 HE3 0.01 0.10 -0.10 -0.04 2.99 2.96 1u1iC1 THR 1107 H 0.02 0.43 0.45 -0.55 8.28 8.63 1u1iC1 THR 1107 HA -0.01 0.28 1.17 -0.75 4.39 5.07 1u1iC1 THR 1107 HB -0.05 -0.03 0.21 -0.04 4.32 4.41 1u1iC1 THR 1107 HG23 -0.56 0.01 -0.04 -0.04 1.22 0.59 1u1iC1 ALA 1108 H -0.11 0.87 0.49 -0.55 8.40 9.10 1u1iC1 ALA 1108 HA 0.07 0.29 1.22 -0.75 4.34 5.16 1u1iC1 ALA 1108 HB3 0.11 -0.05 -0.03 -0.04 1.41 1.41 1u1iC1 PHE 1109 H 0.27 0.78 0.44 -0.55 8.34 9.28 1u1iC1 PHE 1109 HA 0.02 0.13 1.02 -0.75 4.62 5.03 1u1iC1 PHE 1109 HB2 0.14 0.01 0.22 -0.04 3.15 3.48 1u1iC1 PHE 1109 HB3 0.02 0.01 0.04 -0.04 3.06 3.09 1u1iC1 PHE 1109 HD2 0.07 0.10 -0.04 -0.04 7.28 7.36 1u1iC1 PHE 1109 HE2 -0.05 -0.01 -0.08 -0.04 7.38 7.21 1u1iC1 PHE 1109 HZ -0.09 -0.01 -0.06 -0.04 7.32 7.12 1u1iC1 ASP 1110 H -0.20 0.60 0.42 -0.55 8.40 8.68 1u1iC1 ASP 1110 HA -0.02 0.45 1.36 -0.75 4.63 5.67 1u1iC1 ASP 1110 HB2 -1.91 -0.00 0.12 -0.04 2.71 0.88 1u1iC1 ASP 1110 HB3 -0.78 0.01 -0.01 -0.04 2.70 1.88 1u1iC1 PHE 1111 H -0.07 0.49 0.42 -0.55 8.34 8.63 1u1iC1 PHE 1111 HA -0.26 0.28 0.90 -0.75 4.62 4.78 1u1iC1 PHE 1111 HB2 0.07 0.04 0.02 -0.04 3.15 3.24 1u1iC1 PHE 1111 HB3 -0.05 -0.04 0.07 -0.04 3.06 3.00 1u1iC1 PHE 1111 HD2 -0.45 -0.00 -0.09 -0.04 7.28 6.70 1u1iC1 PHE 1111 HE2 -0.33 -0.03 -0.07 -0.04 7.38 6.90 1u1iC1 PHE 1111 HZ -0.62 0.02 -0.08 -0.04 7.32 6.60 1u1iC1 VAL 1112 H -0.56 0.70 0.40 -0.55 8.24 8.23 1u1iC1 VAL 1112 HA -0.75 0.33 1.43 -0.75 4.13 4.39 1u1iC1 VAL 1112 HB -0.32 -0.04 0.13 -0.04 2.12 1.84 1u1iC1 VAL 1112 HG13 -0.42 -0.00 -0.25 -0.04 0.97 0.25 1u1iC1 VAL 1112 HG23 -1.89 -0.01 -0.14 -0.04 0.95 -1.14 1u1iC1 HIS 1113 H -0.35 0.74 0.37 -0.55 8.41 8.63 1u1iC1 HIS 1113 HA -0.35 0.30 1.07 -0.75 4.63 4.89 1u1iC1 HIS 1113 HB2 -0.23 0.03 0.18 -0.04 3.26 3.19 1u1iC1 HIS 1113 HB3 -0.09 -0.20 0.29 -0.04 3.20 3.15 1u1iC1 HIS 1113 HD2 0.04 -0.02 0.00 -0.04 6.97 6.94 1u1iC1 HIS 1113 HE1 0.02 -0.01 -0.11 -0.04 7.75 7.60 1u1iC1 PHE 1114 H -0.22 0.49 0.27 -0.55 8.34 8.33 1u1iC1 PHE 1114 HA -0.26 0.13 1.21 -0.75 4.62 4.95 1u1iC1 PHE 1114 HB2 -0.54 0.10 -0.15 -0.04 3.15 2.52 1u1iC1 PHE 1114 HB3 -0.77 -0.04 -0.28 -0.04 3.06 1.93 1u1iC1 PHE 1114 HD2 -0.20 0.12 -0.25 -0.04 7.28 6.90 1u1iC1 PHE 1114 HE2 0.11 0.01 -0.27 -0.04 7.38 7.19 1u1iC1 PHE 1114 HZ 0.13 0.02 -0.10 -0.04 7.32 7.33 1u1iC1 LYS 1115 H -0.05 0.83 0.35 -0.55 8.42 9.00 1u1iC1 LYS 1115 HA -0.20 0.25 1.14 -0.75 4.32 4.75 1u1iC1 LYS 1115 HB2 -0.16 -0.09 -0.01 -0.04 1.87 1.57 1u1iC1 LYS 1115 HB3 -0.08 -0.03 0.15 -0.04 1.79 1.79 1u1iC1 LYS 1115 HG2 -0.05 -0.02 -0.26 -0.04 1.46 1.09 1u1iC1 LYS 1115 HG3 -0.10 0.42 -0.32 -0.04 1.46 1.43 1u1iC1 LYS 1115 HD2 -0.07 -0.09 -0.03 -0.04 1.69 1.46 1u1iC1 LYS 1115 HD3 -0.07 -0.10 0.03 -0.04 1.68 1.50 1u1iC1 LYS 1115 HE2 -0.10 0.28 -0.02 -0.04 2.99 3.10 1u1iC1 LYS 1115 HE3 -0.11 -0.11 -0.06 -0.04 2.99 2.67 1u1iC1 GLY 1116 H -0.06 0.27 0.07 -0.55 8.43 8.17 1u1iC1 GLY 1116 HA2 0.11 0.24 0.84 -0.51 4.01 4.69 1u1iC1 GLY 1116 HA3 0.10 -0.02 0.29 -0.51 4.01 3.86 1u1iC1 PHE 1117 H 0.23 0.19 0.12 -0.55 8.34 8.33 1u1iC1 PHE 1117 HA 0.01 0.13 0.38 -0.75 4.62 4.39 1u1iC1 PHE 1117 HB2 0.02 0.06 0.16 -0.04 3.15 3.35 1u1iC1 PHE 1117 HB3 0.01 -0.17 0.14 -0.04 3.06 2.99 1u1iC1 PHE 1117 HD2 0.01 -0.00 0.04 -0.04 7.28 7.29 1u1iC1 PHE 1117 HE2 0.01 0.01 -0.00 -0.04 7.38 7.35 1u1iC1 PHE 1117 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.28 1u1iC1 LEU 1118 H 0.03 0.07 0.00 -0.55 8.37 7.92 1u1iC1 LEU 1118 HA -0.40 0.21 0.41 -0.75 4.35 3.81 1u1iC1 LEU 1118 HB2 -0.11 -0.05 0.16 -0.04 1.64 1.60 1u1iC1 LEU 1118 HB3 -0.14 0.01 0.27 -0.04 1.64 1.74 1u1iC1 LEU 1118 HG -0.88 -0.01 -0.02 -0.04 1.64 0.69 1u1iC1 LEU 1118 HD13 -0.06 -0.00 0.04 -0.04 0.93 0.86 1u1iC1 LEU 1118 HD23 -0.23 0.02 0.04 -0.04 0.89 0.68 1u1iC1 GLY 1119 H -0.07 0.60 -0.36 -0.55 8.43 8.05 1u1iC1 GLY 1119 HA2 -0.07 0.03 0.33 -0.51 4.01 3.79 1u1iC1 GLY 1119 HA3 -0.08 0.07 0.57 -0.51 4.01 4.06 1u1iC1 LYS 1120 H -0.06 -0.06 -0.57 -0.55 8.42 7.19 1u1iC1 LYS 1120 HA -0.07 0.03 0.32 -0.75 4.32 3.84 1u1iC1 LYS 1120 HB2 -0.03 -0.04 -0.00 -0.04 1.87 1.76 1u1iC1 LYS 1120 HB3 -0.06 -0.08 -0.11 -0.04 1.79 1.50 1u1iC1 LYS 1120 HG2 -0.03 -0.04 -0.00 -0.04 1.46 1.35 1u1iC1 LYS 1120 HG3 -0.07 0.20 -0.00 -0.04 1.46 1.55 1u1iC1 LYS 1120 HD2 -0.05 -0.04 0.12 -0.04 1.69 1.68 1u1iC1 LYS 1120 HD3 -0.03 -0.00 0.03 -0.04 1.68 1.63 1u1iC1 LYS 1120 HE2 -0.01 -0.03 0.04 -0.04 2.99 2.94 1u1iC1 LYS 1120 HE3 -0.03 0.09 0.09 -0.04 2.99 3.10 1u1iC1 LEU 1121 H -0.11 0.11 0.22 -0.55 8.37 8.05 1u1iC1 LEU 1121 HA -0.30 0.25 0.97 -0.75 4.35 4.51 1u1iC1 LEU 1121 HB2 -0.14 -0.06 0.08 -0.04 1.64 1.48 1u1iC1 LEU 1121 HB3 -0.64 0.01 0.06 -0.04 1.64 1.03 1u1iC1 LEU 1121 HG -0.13 0.01 -0.03 -0.04 1.64 1.45 1u1iC1 LEU 1121 HD13 -0.07 -0.02 -0.00 -0.04 0.93 0.80 1u1iC1 LEU 1121 HD23 -0.25 0.02 -0.08 -0.04 0.89 0.54 1u1iC1 MET 1122 H -0.57 0.88 0.43 -0.55 8.47 8.66 1u1iC1 MET 1122 HA -0.17 0.16 0.84 -0.75 4.52 4.60 1u1iC1 MET 1122 HB2 -1.30 0.04 -0.00 -0.04 2.15 0.85 1u1iC1 MET 1122 HB3 -0.36 -0.10 0.18 -0.04 2.03 1.71 1u1iC1 MET 1122 HG2 -0.13 0.02 -0.02 -0.04 2.63 2.46 1u1iC1 MET 1122 HG3 -0.24 -0.04 -0.72 -0.04 2.56 1.52 1u1iC1 MET 1122 HE3 -0.15 0.01 -0.17 -0.04 2.10 1.75 1u1iC1 LYS 1123 H -0.04 0.22 0.21 -0.55 8.42 8.25 1u1iC1 LYS 1123 HA 0.08 0.29 1.14 -0.75 4.32 5.07 1u1iC1 LYS 1123 HB2 0.09 -0.03 0.01 -0.04 1.87 1.91 1u1iC1 LYS 1123 HB3 -0.01 -0.01 -0.09 -0.04 1.79 1.64 1u1iC1 LYS 1123 HG2 0.41 -0.02 -0.08 -0.04 1.46 1.73 1u1iC1 LYS 1123 HG3 0.31 0.16 -0.30 -0.04 1.46 1.59 1u1iC1 LYS 1123 HD2 0.13 0.00 -0.15 -0.04 1.69 1.63 1u1iC1 LYS 1123 HD3 0.12 -0.01 -0.07 -0.04 1.68 1.67 1u1iC1 LYS 1123 HE2 -0.01 -0.00 -0.08 -0.04 2.99 2.86 1u1iC1 LYS 1123 HE3 0.14 0.01 -0.09 -0.04 2.99 3.02 1u1iC1 PHE 1124 H -0.15 0.32 0.28 -0.55 8.34 8.24 1u1iC1 PHE 1124 HA 0.03 0.14 0.91 -0.75 4.62 4.94 1u1iC1 PHE 1124 HB2 0.23 0.06 -0.16 -0.04 3.15 3.24 1u1iC1 PHE 1124 HB3 -0.04 -0.01 0.09 -0.04 3.06 3.06 1u1iC1 PHE 1124 HD2 0.05 -0.03 -0.06 -0.04 7.28 7.20 1u1iC1 PHE 1124 HE2 0.20 -0.03 -0.09 -0.04 7.38 7.42 1u1iC1 PHE 1124 HZ 0.04 -0.03 -0.07 -0.04 7.32 7.22 1u1iC1 TYR 1125 H -0.30 0.23 0.22 -0.55 8.29 7.89 1u1iC1 TYR 1125 HA -0.18 0.31 1.20 -0.75 4.56 5.14 1u1iC1 TYR 1125 HB2 -0.09 -0.03 -0.03 -0.04 3.06 2.86 1u1iC1 TYR 1125 HB3 -0.06 0.10 0.16 -0.04 2.98 3.14 1u1iC1 TYR 1125 HD2 0.00 0.05 0.01 -0.04 7.15 7.17 1u1iC1 TYR 1125 HE2 -0.25 0.02 -0.07 -0.04 6.85 6.51 1u1iC1 PHE 1126 H -0.22 0.49 0.29 -0.55 8.34 8.36 1u1iC1 PHE 1126 HA -0.05 0.07 0.48 -0.75 4.62 4.37 1u1iC1 PHE 1126 HB2 0.07 0.03 -0.00 -0.04 3.15 3.20 1u1iC1 PHE 1126 HB3 -0.12 0.13 -0.01 -0.04 3.06 3.01 1u1iC1 PHE 1126 HD2 0.15 0.01 -0.35 -0.04 7.28 7.04 1u1iC1 PHE 1126 HE2 0.24 -0.02 -0.15 -0.04 7.38 7.41 1u1iC1 PHE 1126 HZ 0.48 0.00 -0.16 -0.04 7.32 7.59 1u1iC1 ILE 1127 H 0.14 0.22 0.17 -0.55 8.25 8.22 1u1iC1 ILE 1127 HA -0.05 0.30 1.21 -0.75 4.18 4.88 1u1iC1 ILE 1127 HB -0.02 -0.04 0.18 -0.04 1.89 1.97 1u1iC1 ILE 1127 HG12 -0.01 0.03 0.04 -0.04 1.49 1.50 1u1iC1 ILE 1127 HG13 0.05 -0.06 -0.16 -0.04 1.21 1.00 1u1iC1 ILE 1127 HG23 -0.33 0.01 -0.13 -0.04 0.93 0.44 1u1iC1 ILE 1127 HD13 0.05 0.00 -0.02 -0.04 0.88 0.88 1u1iC1 TRP 1128 H 0.19 0.54 0.30 -0.55 7.97 8.45 1u1iC1 TRP 1128 HA 0.01 0.15 0.88 -0.75 4.62 4.91 1u1iC1 TRP 1128 HB2 0.14 0.05 -0.03 -0.04 3.23 3.35 1u1iC1 TRP 1128 HB3 0.04 -0.06 0.12 -0.04 3.23 3.30 1u1iC1 TRP 1128 HD1 -0.02 0.06 -0.30 -0.04 7.22 6.92 1u1iC1 TRP 1128 HE1 -0.00 -0.05 -0.14 -0.04 10.20 9.96 1u1iC1 TRP 1128 HE3 0.01 0.04 -0.08 -0.04 7.59 7.52 1u1iC1 TRP 1128 HZ2 0.00 0.01 -0.04 -0.04 7.44 7.36 1u1iC1 TRP 1128 HZ3 -0.03 0.05 -0.04 -0.04 7.13 7.07 1u1iC1 TRP 1128 HH2 -0.01 0.09 0.01 -0.04 7.19 7.23 1u1iC1 ASP 1129 H -0.67 0.20 0.08 -0.55 8.40 7.46 1u1iC1 ASP 1129 HA -0.19 0.18 0.79 -0.75 4.63 4.65 1u1iC1 ASP 1129 HB2 -0.18 0.03 -0.10 -0.04 2.71 2.42 1u1iC1 ASP 1129 HB3 -0.24 0.02 0.15 -0.04 2.70 2.58 1u1iC1 ALA 1130 H -0.17 0.56 0.20 -0.55 8.40 8.44 1u1iC1 ALA 1130 HA -0.21 0.19 0.66 -0.75 4.34 4.22 1u1iC1 ALA 1130 HB3 -0.30 -0.01 -0.07 -0.04 1.41 0.99 1u1iC1 ILE 1131 H -0.00 0.24 0.11 -0.55 8.25 8.05 1u1iC1 ILE 1131 HA 0.02 0.28 1.22 -0.75 4.18 4.95 1u1iC1 ILE 1131 HB 0.03 0.06 0.19 -0.04 1.89 2.13 1u1iC1 ILE 1131 HG12 -0.05 0.01 -0.31 -0.04 1.49 1.11 1u1iC1 ILE 1131 HG13 -0.04 0.12 -0.04 -0.04 1.21 1.21 1u1iC1 ILE 1131 HG23 -0.03 -0.07 -0.12 -0.04 0.93 0.67 1u1iC1 ILE 1131 HD13 -0.09 0.01 -0.13 -0.04 0.88 0.63 1u1iC1 ASP 1132 H 0.08 0.38 0.21 -0.55 8.40 8.52 1u1iC1 ASP 1132 HA 0.16 0.06 0.28 -0.75 4.63 4.37 1u1iC1 ASP 1132 HB2 0.05 -0.04 0.15 -0.04 2.71 2.83 1u1iC1 ASP 1132 HB3 0.09 0.01 0.02 -0.04 2.70 2.78 1u1iC1 ALA 1133 H 0.05 0.10 -0.32 -0.55 8.40 7.69 1u1iC1 ALA 1133 HA 0.12 0.01 0.36 -0.75 4.34 4.07 1u1iC1 ALA 1133 HB3 0.16 0.02 -0.00 -0.04 1.41 1.55 1u1iC1 ILE 1134 H 0.14 0.83 -0.13 -0.55 8.25 8.53 1u1iC1 ILE 1134 HA 0.14 0.18 0.74 -0.75 4.18 4.49 1u1iC1 ILE 1134 HB 0.10 0.07 0.18 -0.04 1.89 2.21 1u1iC1 ILE 1134 HG12 0.09 0.03 0.07 -0.04 1.49 1.64 1u1iC1 ILE 1134 HG13 0.13 0.07 0.03 -0.04 1.21 1.40 1u1iC1 ILE 1134 HG23 0.08 0.02 -0.12 -0.04 0.93 0.87 1u1iC1 ILE 1134 HD13 0.24 -0.05 -0.07 -0.04 0.88 0.95 1u1iC1 VAL 1135 H 0.15 0.12 -0.03 -0.55 8.24 7.93 1u1iC1 VAL 1135 HA 0.14 0.20 0.56 -0.75 4.13 4.28 1u1iC1 VAL 1135 HB 0.18 0.20 0.11 -0.04 2.12 2.57 1u1iC1 VAL 1135 HG13 0.31 -0.01 -0.04 -0.04 0.97 1.19 1u1iC1 VAL 1135 HG23 0.21 -0.05 -0.14 -0.04 0.95 0.93 1u1iC1 ALA 1136 H 0.16 0.30 -0.11 -0.55 8.40 8.20 1u1iC1 ALA 1136 HA 0.31 0.19 0.76 -0.75 4.34 4.84 1u1iC1 ALA 1136 HB3 0.30 -0.03 0.00 -0.04 1.41 1.64 1u1iC1 ALA 1137 H 0.10 0.22 -0.27 -0.55 8.40 7.90 1u1iC1 ALA 1137 HA -0.05 -0.03 0.26 -0.75 4.34 3.76 1u1iC1 ALA 1137 HB3 0.05 0.04 0.01 -0.04 1.41 1.48 1u1iC1 PRO 1138 HA 0.05 0.12 0.55 -0.51 4.44 4.65 1u1iC1 PRO 1138 HB2 0.12 -0.01 -0.30 -0.04 2.28 2.05 1u1iC1 PRO 1138 HB3 0.09 0.10 -0.11 -0.04 2.02 2.07 1u1iC1 PRO 1138 HG2 0.13 0.01 -0.06 -0.04 2.03 2.07 1u1iC1 PRO 1138 HG3 0.11 0.09 -0.02 -0.04 2.03 2.17 1u1iC1 PRO 1138 HD2 0.10 -0.10 -0.82 -0.04 3.68 2.81 1u1iC1 PRO 1138 HD3 0.09 0.26 -0.06 -0.04 3.65 3.90 1u1iC1 LEU 1139 H 0.09 0.30 -0.21 -0.55 8.37 8.01 1u1iC1 LEU 1139 HA 0.08 -0.03 0.37 -0.75 4.35 4.02 1u1iC1 LEU 1139 HB2 0.16 0.13 0.12 -0.04 1.64 2.00 1u1iC1 LEU 1139 HB3 0.25 -0.03 0.02 -0.04 1.64 1.84 1u1iC1 LEU 1139 HG 0.20 0.22 0.18 -0.04 1.64 2.20 1u1iC1 LEU 1139 HD13 0.22 -0.02 0.04 -0.04 0.93 1.14 1u1iC1 LEU 1139 HD23 0.32 -0.04 0.03 -0.04 0.89 1.16 1u1iC1 ILE 1140 H -0.20 0.39 -0.47 -0.55 8.25 7.42 1u1iC1 ILE 1140 HA -0.29 0.00 0.32 -0.75 4.18 3.45 1u1iC1 ILE 1140 HB -0.20 0.20 -0.00 -0.04 1.89 1.85 1u1iC1 ILE 1140 HG12 -0.41 0.12 -0.14 -0.04 1.49 1.01 1u1iC1 ILE 1140 HG13 -0.40 -0.10 -0.13 -0.04 1.21 0.54 1u1iC1 ILE 1140 HG23 -0.15 -0.02 -0.12 -0.04 0.93 0.60 1u1iC1 ILE 1140 HD13 -1.56 -0.05 -0.16 -0.04 0.88 -0.93 1u1iC1 LEU 1141 H -0.08 0.47 -0.35 -0.55 8.37 7.87 1u1iC1 LEU 1141 HA -0.14 0.10 0.60 -0.75 4.35 4.16 1u1iC1 LEU 1141 HB2 0.08 0.03 0.08 -0.04 1.64 1.79 1u1iC1 LEU 1141 HB3 -0.15 0.02 -0.00 -0.04 1.64 1.47 1u1iC1 LEU 1141 HG -0.08 0.21 0.16 -0.04 1.64 1.89 1u1iC1 LEU 1141 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.83 1u1iC1 LEU 1141 HD23 -0.38 -0.04 -0.21 -0.04 0.89 0.22 1u1iC1 ASP 1142 H 0.02 0.56 0.07 -0.55 8.40 8.50 1u1iC1 ASP 1142 HA 0.04 0.05 0.43 -0.75 4.63 4.39 1u1iC1 ASP 1142 HB2 -0.00 0.08 0.11 -0.04 2.71 2.85 1u1iC1 ASP 1142 HB3 0.30 0.04 -0.01 -0.04 2.70 2.98 1u1iC1 ILE 1143 H -0.15 0.53 -0.33 -0.55 8.25 7.76 1u1iC1 ILE 1143 HA -0.11 0.03 0.24 -0.75 4.18 3.59 1u1iC1 ILE 1143 HB -0.09 0.10 -0.00 -0.04 1.89 1.86 1u1iC1 ILE 1143 HG12 -0.51 -0.04 -0.10 -0.04 1.49 0.81 1u1iC1 ILE 1143 HG13 -0.51 0.18 0.03 -0.04 1.21 0.87 1u1iC1 ILE 1143 HG23 0.08 -0.02 -0.31 -0.04 0.93 0.64 1u1iC1 ILE 1143 HD13 0.12 -0.05 -0.22 -0.04 0.88 0.69 1u1iC1 ALA 1144 H 0.02 0.31 -0.30 -0.55 8.40 7.89 1u1iC1 ALA 1144 HA 0.10 0.02 0.25 -0.75 4.34 3.96 1u1iC1 ALA 1144 HB3 0.13 0.05 0.02 -0.04 1.41 1.58 1u1iC1 ARG 1145 H 0.08 0.31 -0.54 -0.55 8.46 7.75 1u1iC1 ARG 1145 HA 0.08 0.11 0.32 -0.75 4.34 4.09 1u1iC1 ARG 1145 HB2 -0.03 0.10 0.14 -0.04 1.90 2.07 1u1iC1 ARG 1145 HB3 -0.14 -0.01 -0.02 -0.04 1.80 1.59 1u1iC1 ARG 1145 HG2 0.05 0.14 -0.04 -0.04 1.67 1.78 1u1iC1 ARG 1145 HG3 0.30 -0.02 -0.02 -0.04 1.67 1.89 1u1iC1 ARG 1145 HD2 0.43 -0.08 -0.13 -0.04 3.22 3.40 1u1iC1 ARG 1145 HD3 0.19 -0.16 -0.13 -0.04 3.22 3.08 1u1iC1 PHE 1146 H 0.10 0.55 0.02 -0.55 8.34 8.46 1u1iC1 PHE 1146 HA 0.29 0.08 0.59 -0.75 4.62 4.82 1u1iC1 PHE 1146 HB2 0.04 0.04 0.04 -0.04 3.15 3.23 1u1iC1 PHE 1146 HB3 0.23 -0.04 -0.07 -0.04 3.06 3.14 1u1iC1 PHE 1146 HD2 0.17 0.01 -0.09 -0.04 7.28 7.33 1u1iC1 PHE 1146 HE2 -0.29 -0.07 -0.11 -0.04 7.38 6.87 1u1iC1 PHE 1146 HZ -1.53 0.02 -0.12 -0.04 7.32 5.65 1u1iC1 LEU 1147 H 0.24 0.36 -0.50 -0.55 8.37 7.92 1u1iC1 LEU 1147 HA 0.28 0.04 0.47 -0.75 4.35 4.39 1u1iC1 LEU 1147 HB2 0.15 0.20 0.07 -0.04 1.64 2.03 1u1iC1 LEU 1147 HB3 0.15 0.02 -0.11 -0.04 1.64 1.66 1u1iC1 LEU 1147 HG 0.15 -0.10 -0.14 -0.04 1.64 1.51 1u1iC1 LEU 1147 HD13 0.09 -0.04 -0.30 -0.04 0.93 0.64 1u1iC1 LEU 1147 HD23 0.15 -0.05 -0.06 -0.04 0.89 0.90 1u1iC1 LEU 1148 H 0.19 0.31 -0.11 -0.55 8.37 8.21 1u1iC1 LEU 1148 HA 0.12 0.11 0.56 -0.75 4.35 4.39 1u1iC1 LEU 1148 HB2 0.11 0.08 0.09 -0.04 1.64 1.87 1u1iC1 LEU 1148 HB3 0.14 0.03 0.09 -0.04 1.64 1.85 1u1iC1 LEU 1148 HG 0.09 0.15 -0.03 -0.04 1.64 1.81 1u1iC1 LEU 1148 HD13 0.06 -0.02 0.10 -0.04 0.93 1.02 1u1iC1 LEU 1148 HD23 0.02 -0.02 0.03 -0.04 0.89 0.87 1u1iC1 PHE 1149 H 0.34 0.46 -0.12 -0.55 8.34 8.47 1u1iC1 PHE 1149 HA 0.08 0.03 0.39 -0.75 4.62 4.37 1u1iC1 PHE 1149 HB2 0.19 0.05 0.11 -0.04 3.15 3.46 1u1iC1 PHE 1149 HB3 0.29 0.01 0.14 -0.04 3.06 3.46 1u1iC1 PHE 1149 HD2 0.18 -0.01 -0.08 -0.04 7.28 7.33 1u1iC1 PHE 1149 HE2 -0.49 -0.00 -0.11 -0.04 7.38 6.73 1u1iC1 PHE 1149 HZ -0.69 0.00 -0.25 -0.04 7.32 6.33 1u1iC1 ALA 1150 H 0.50 0.50 -0.30 -0.55 8.40 8.55 1u1iC1 ALA 1150 HA 0.08 -0.02 0.28 -0.75 4.34 3.92 1u1iC1 ALA 1150 HB3 0.50 0.02 0.03 -0.04 1.41 1.92 1u1iC1 LYS 1151 H 0.13 0.46 -0.27 -0.55 8.42 8.18 1u1iC1 LYS 1151 HA 0.05 0.16 0.44 -0.75 4.32 4.21 1u1iC1 LYS 1151 HB2 0.09 0.14 0.28 -0.04 1.87 2.34 1u1iC1 LYS 1151 HB3 0.05 0.08 0.21 -0.04 1.79 2.09 1u1iC1 LYS 1151 HG2 0.03 -0.00 0.14 -0.04 1.46 1.58 1u1iC1 LYS 1151 HG3 0.06 -0.01 0.16 -0.04 1.46 1.63 1u1iC1 LYS 1151 HD2 0.04 -0.02 0.14 -0.04 1.69 1.81 1u1iC1 LYS 1151 HD3 0.02 -0.03 0.02 -0.04 1.68 1.66 1u1iC1 LYS 1151 HE2 0.01 -0.10 0.08 -0.04 2.99 2.93 1u1iC1 LYS 1151 HE3 0.02 0.05 0.11 -0.04 2.99 3.13 1u1iC1 LYS 1152 H -0.05 0.48 -0.19 -0.55 8.42 8.11 1u1iC1 LYS 1152 HA -0.07 0.01 0.50 -0.75 4.32 4.02 1u1iC1 LYS 1152 HB2 -0.16 0.13 0.18 -0.04 1.87 1.98 1u1iC1 LYS 1152 HB3 -0.11 -0.10 0.09 -0.04 1.79 1.62 1u1iC1 LYS 1152 HG2 0.00 -0.07 0.09 -0.04 1.46 1.44 1u1iC1 LYS 1152 HG3 0.02 0.16 0.11 -0.04 1.46 1.71 1u1iC1 LYS 1152 HD2 0.15 0.01 0.04 -0.04 1.69 1.85 1u1iC1 LYS 1152 HD3 0.11 -0.09 0.07 -0.04 1.68 1.73 1u1iC1 LYS 1152 HE2 0.04 -0.11 0.06 -0.04 2.99 2.94 1u1iC1 LYS 1152 HE3 0.04 0.02 0.06 -0.04 2.99 3.07 1u1iC1 LYS 1153 H -0.32 0.43 -0.21 -0.55 8.42 7.77 1u1iC1 LYS 1153 HA -0.32 0.09 0.65 -0.75 4.32 3.99 1u1iC1 LYS 1153 HB2 -0.43 -0.01 0.10 -0.04 1.87 1.49 1u1iC1 LYS 1153 HB3 -0.39 -0.05 0.22 -0.04 1.79 1.54 1u1iC1 LYS 1153 HG2 -1.59 0.09 -0.11 -0.04 1.46 -0.20 1u1iC1 LYS 1153 HG3 -1.00 -0.06 -0.08 -0.04 1.46 0.27 1u1iC1 LYS 1153 HD2 -0.50 0.01 0.02 -0.04 1.69 1.18 1u1iC1 LYS 1153 HD3 -0.82 -0.04 -0.20 -0.04 1.68 0.58 1u1iC1 LYS 1153 HE2 -1.26 -0.11 -0.09 -0.04 2.99 1.48 1u1iC1 LYS 1153 HE3 -0.58 0.34 -0.07 -0.04 2.99 2.65 1u1iC1 GLY 1154 H -0.10 0.33 -0.83 -0.55 8.43 7.27 1u1iC1 GLY 1154 HA2 -0.03 0.07 0.27 -0.51 4.01 3.81 1u1iC1 GLY 1154 HA3 -0.05 -0.06 0.43 -0.51 4.01 3.82 1u1iC1 VAL 1155 H -0.03 0.54 -0.31 -0.55 8.24 7.90 1u1iC1 VAL 1155 HA 0.07 -0.04 0.41 -0.75 4.13 3.82 1u1iC1 VAL 1155 HB 0.17 -0.08 -0.26 -0.04 2.12 1.91 1u1iC1 VAL 1155 HG13 0.27 -0.03 -0.18 -0.04 0.97 0.98 1u1iC1 VAL 1155 HG23 0.13 0.04 -0.01 -0.04 0.95 1.07 1u1iC1 LYS 1156 H 0.07 0.10 0.09 -0.55 8.42 8.14 1u1iC1 LYS 1156 HA 0.09 0.21 0.17 -0.75 4.32 4.03 1u1iC1 LYS 1156 HB2 0.06 -0.26 -0.03 -0.04 1.87 1.61 1u1iC1 LYS 1156 HB3 0.04 0.22 -0.27 -0.04 1.79 1.75 1u1iC1 LYS 1156 HG2 0.04 0.05 -0.02 -0.04 1.46 1.50 1u1iC1 LYS 1156 HG3 0.05 -0.11 -0.17 -0.04 1.46 1.19 1u1iC1 LYS 1156 HD2 0.03 -0.01 0.06 -0.04 1.69 1.73 1u1iC1 LYS 1156 HD3 0.02 0.10 -0.02 -0.04 1.68 1.75 1u1iC1 LYS 1156 HE2 0.03 -0.10 0.02 -0.04 2.99 2.90 1u1iC1 LYS 1156 HE3 0.02 0.03 0.04 -0.04 2.99 3.04 1u1iC1 GLY 1157 H 0.10 0.06 -0.27 -0.55 8.43 7.78 1u1iC1 GLY 1157 HA2 0.13 -0.09 0.35 -0.51 4.01 3.90 1u1iC1 GLY 1157 HA3 0.05 0.02 0.44 -0.51 4.01 4.02 1u1iC1 VAL 1158 H -0.05 0.07 0.22 -0.55 8.24 7.92 1u1iC1 VAL 1158 HA -0.48 0.27 0.97 -0.75 4.13 4.14 1u1iC1 VAL 1158 HB -0.12 -0.03 0.00 -0.04 2.12 1.94 1u1iC1 VAL 1158 HG13 -0.21 -0.01 -0.16 -0.04 0.97 0.55 1u1iC1 VAL 1158 HG23 -0.36 -0.02 -0.05 -0.04 0.95 0.48 1u1iC1 VAL 1159 H -0.14 0.62 0.21 -0.55 8.24 8.38 1u1iC1 VAL 1159 HA -0.04 0.21 0.79 -0.75 4.13 4.33 1u1iC1 VAL 1159 HB -0.09 -0.08 0.09 -0.04 2.12 2.01 1u1iC1 VAL 1159 HG13 -0.43 -0.03 -0.14 -0.04 0.97 0.32 1u1iC1 VAL 1159 HG23 0.09 0.08 -0.27 -0.04 0.95 0.80 1u1iC1 LYS 1160 H -0.06 0.36 -0.02 -0.55 8.42 8.14 1u1iC1 LYS 1160 HA -0.06 0.12 0.36 -0.75 4.32 3.98 1u1iC1 LYS 1160 HB2 -0.03 0.01 -0.01 -0.04 1.87 1.80 1u1iC1 LYS 1160 HB3 -0.03 0.09 0.04 -0.04 1.79 1.85 1u1iC1 LYS 1160 HG2 -0.03 0.03 -0.13 -0.04 1.46 1.29 1u1iC1 LYS 1160 HG3 -0.05 -0.10 -0.17 -0.04 1.46 1.11 1u1iC1 LYS 1160 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 1u1iC1 LYS 1160 HD3 -0.00 0.04 0.04 -0.04 1.68 1.71 1u1iC1 LYS 1160 HE2 -0.01 -0.00 0.04 -0.04 2.99 2.98 1u1iC1 LYS 1160 HE3 -0.01 -0.05 -0.00 -0.04 2.99 2.88 1u1iC1 GLU 1161 H -0.33 0.10 -0.58 -0.55 8.60 7.25 1u1iC1 GLU 1161 HA -0.15 0.18 0.73 -0.75 4.29 4.29 1u1iC1 GLU 1161 HB2 -1.37 0.03 -0.06 -0.04 2.09 0.65 1u1iC1 GLU 1161 HB3 -0.35 0.09 0.01 -0.04 1.99 1.70 1u1iC1 GLU 1161 HG2 0.25 0.08 -0.04 -0.04 2.34 2.59 1u1iC1 GLU 1161 HG3 -0.01 0.00 -0.12 -0.04 2.34 2.17 1u1iC1 MET 1162 H -0.18 0.42 -0.31 -0.55 8.47 7.85 1u1iC1 MET 1162 HA -0.08 0.20 0.74 -0.75 4.52 4.62 1u1iC1 MET 1162 HB2 -0.05 0.21 0.05 -0.04 2.15 2.31 1u1iC1 MET 1162 HB3 0.31 -0.10 0.01 -0.04 2.03 2.21 1u1iC1 MET 1162 HG2 0.02 -0.04 -0.05 -0.04 2.63 2.52 1u1iC1 MET 1162 HG3 -0.53 0.04 -0.21 -0.04 2.56 1.82 1u1iC1 MET 1162 HE3 0.03 0.02 -0.09 -0.04 2.10 2.01 1u1iC1 ALA 1163 H -0.01 0.22 -0.46 -0.55 8.40 7.61 1u1iC1 ALA 1163 HA 0.16 0.01 0.29 -0.75 4.34 4.04 1u1iC1 ALA 1163 HB3 0.01 0.07 0.01 -0.04 1.41 1.46 1u1iC1 PHE 1164 H 0.04 0.12 -0.57 -0.55 8.34 7.38 1u1iC1 PHE 1164 HA -0.20 0.03 0.16 -0.75 4.62 3.85 1u1iC1 PHE 1164 HB2 -0.28 0.05 -0.17 -0.04 3.15 2.70 1u1iC1 PHE 1164 HB3 -0.85 0.03 -0.17 -0.04 3.06 2.02 1u1iC1 PHE 1164 HD2 -0.86 -0.02 -0.15 -0.04 7.28 6.21 1u1iC1 PHE 1164 HE2 -0.14 -0.04 -0.04 -0.04 7.38 7.12 1u1iC1 PHE 1164 HZ -0.18 -0.03 -0.03 -0.04 7.32 7.04 1u1iC1 PHE 1165 H -0.18 0.41 -0.48 -0.55 8.34 7.54 1u1iC1 PHE 1165 HA -0.49 0.22 0.85 -0.75 4.62 4.45 1u1iC1 PHE 1165 HB2 -1.47 0.04 -0.09 -0.04 3.15 1.59 1u1iC1 PHE 1165 HB3 -0.53 -0.13 -0.00 -0.04 3.06 2.36 1u1iC1 PHE 1165 HD2 -0.13 0.14 -0.02 -0.04 7.28 7.23 1u1iC1 PHE 1165 HE2 -0.02 -0.02 -0.07 -0.04 7.38 7.22 1u1iC1 PHE 1165 HZ 0.05 0.01 -0.14 -0.04 7.32 7.20 1u1iC1 PHE 1166 H -0.13 0.60 0.02 -0.55 8.34 8.28 1u1iC1 PHE 1166 HA -0.12 0.28 0.51 -0.75 4.62 4.54 1u1iC1 PHE 1166 HB2 -0.02 0.08 -0.24 -0.04 3.15 2.93 1u1iC1 PHE 1166 HB3 -0.05 0.01 -0.64 -0.04 3.06 2.35 1u1iC1 PHE 1166 HD2 -0.01 0.03 -0.43 -0.04 7.28 6.83 1u1iC1 PHE 1166 HE2 0.15 -0.01 -0.25 -0.04 7.38 7.23 1u1iC1 PHE 1166 HZ 0.02 0.04 -0.27 -0.04 7.32 7.07 1u1iC1 LYS 1167 H 0.03 0.35 0.18 -0.55 8.42 8.42 1u1iC1 LYS 1167 HA -0.07 0.27 0.87 -0.75 4.32 4.64 1u1iC1 LYS 1167 HB2 -0.08 -0.02 -0.12 -0.04 1.87 1.61 1u1iC1 LYS 1167 HB3 -0.11 -0.06 -0.05 -0.04 1.79 1.53 1u1iC1 LYS 1167 HG2 -0.12 -0.03 -0.48 -0.04 1.46 0.78 1u1iC1 LYS 1167 HG3 -0.08 0.06 -0.14 -0.04 1.46 1.26 1u1iC1 LYS 1167 HD2 -0.09 -0.03 -0.14 -0.04 1.69 1.39 1u1iC1 LYS 1167 HD3 -0.11 -0.03 -0.15 -0.04 1.68 1.34 1u1iC1 LYS 1167 HE2 -0.14 -0.25 -0.00 -0.04 2.99 2.56 1u1iC1 LYS 1167 HE3 -0.16 0.16 0.16 -0.04 2.99 3.11 1u1iC1 SER 1168 H 0.01 0.24 0.06 -0.55 8.46 8.23 1u1iC1 SER 1168 HA -0.03 0.14 0.66 -0.75 4.49 4.51 1u1iC1 SER 1168 HB2 -0.03 0.24 0.20 -0.04 3.95 4.32 1u1iC1 SER 1168 HB3 -0.04 -0.04 0.16 -0.04 3.93 3.96 1u1iC1 PRO 1169 HA 0.02 0.07 0.29 -0.51 4.44 4.31 1u1iC1 PRO 1169 HB2 -0.00 0.04 -0.06 -0.04 2.28 2.21 1u1iC1 PRO 1169 HB3 0.05 -0.08 0.05 -0.04 2.02 1.99 1u1iC1 PRO 1169 HG2 -0.01 0.13 -0.05 -0.04 2.03 2.06 1u1iC1 PRO 1169 HG3 0.04 0.16 -0.09 -0.04 2.03 2.10 1u1iC1 PRO 1169 HD2 -0.02 0.11 -0.08 -0.04 3.68 3.64 1u1iC1 PRO 1169 HD3 -0.01 0.05 -0.78 -0.04 3.65 2.87 1u1iC1 MET 1170 H -0.06 0.12 0.21 -0.55 8.47 8.20 1u1iC1 MET 1170 HA -0.03 0.10 0.67 -0.75 4.52 4.51 1u1iC1 MET 1170 HB2 -0.07 -0.05 0.05 -0.04 2.15 2.04 1u1iC1 MET 1170 HB3 -0.04 -0.02 -0.03 -0.04 2.03 1.90 1u1iC1 MET 1170 HG2 -0.00 -0.03 -0.02 -0.04 2.63 2.54 1u1iC1 MET 1170 HG3 -0.04 0.13 -0.03 -0.04 2.56 2.58 1u1iC1 MET 1170 HE3 0.18 -0.04 -0.34 -0.04 2.10 1.86 1u1iC1 ASP 1171 H -0.02 0.11 0.12 -0.55 8.40 8.07 1u1iC1 ASP 1171 HA -0.02 0.00 0.28 -0.75 4.63 4.15 1u1iC1 ASP 1171 HB2 -0.02 0.07 -0.05 -0.04 2.71 2.66 1u1iC1 ASP 1171 HB3 -0.01 0.01 0.14 -0.04 2.70 2.80 1u1iC1 THR 1172 H -0.02 0.32 -0.35 -0.55 8.28 7.68 1u1iC1 THR 1172 HA -0.01 0.06 0.42 -0.75 4.39 4.10 1u1iC1 THR 1172 HB -0.01 0.14 -0.04 -0.04 4.32 4.37 1u1iC1 THR 1172 HG23 -0.01 0.07 -0.19 -0.04 1.22 1.05 1u1iC1 ASN 1173 H -0.01 0.18 -0.02 -0.55 8.53 8.13 1u1iC1 ASN 1173 HA -0.02 0.26 0.78 -0.75 4.76 5.03 1u1iC1 ASN 1173 HB2 -0.02 -0.05 -0.07 -0.04 2.88 2.70 1u1iC1 ASN 1173 HB3 -0.01 0.01 0.19 -0.04 2.79 2.93 1u1iC1 ASN 1173 HD21 -0.03 -0.04 -0.02 -0.04 7.03 6.90 1u1iC1 ASN 1173 HD22 -0.03 0.01 -0.06 -0.04 7.74 7.62 1u1iC1 VAL 1174 H -0.02 0.19 -0.28 -0.55 8.24 7.58 1u1iC1 VAL 1174 HA -0.01 0.09 0.71 -0.75 4.13 4.17 1u1iC1 VAL 1174 HB -0.01 0.03 0.08 -0.04 2.12 2.18 1u1iC1 VAL 1174 HG13 -0.00 0.02 -0.22 -0.04 0.97 0.72 1u1iC1 VAL 1174 HG23 -0.01 -0.01 -0.06 -0.04 0.95 0.84 1u1iC1 ILE 1175 H -0.03 0.11 0.07 -0.55 8.25 7.84 1u1iC1 ILE 1175 HA -0.05 0.27 0.87 -0.75 4.18 4.52 1u1iC1 ILE 1175 HB -0.06 0.05 -0.01 -0.04 1.89 1.82 1u1iC1 ILE 1175 HG12 -0.07 0.03 -0.14 -0.04 1.49 1.26 1u1iC1 ILE 1175 HG13 -0.09 -0.00 -0.02 -0.04 1.21 1.06 1u1iC1 ILE 1175 HG23 -0.11 0.01 -0.16 -0.04 0.93 0.63 1u1iC1 ILE 1175 HD13 -0.05 -0.03 -0.37 -0.04 0.88 0.39 1u1iC1 ASN 1176 H -0.02 -0.01 0.11 -0.55 8.53 8.07 1u1iC1 ASN 1176 HA -0.03 0.27 0.51 -0.75 4.76 4.76 1u1iC1 ASN 1176 HB2 0.02 0.11 0.17 -0.04 2.88 3.14 1u1iC1 ASN 1176 HB3 0.03 -0.07 0.12 -0.04 2.79 2.82 1u1iC1 ASN 1176 HD21 0.21 0.00 -0.02 -0.04 7.03 7.18 1u1iC1 ASN 1176 HD22 0.09 0.09 0.04 -0.04 7.74 7.92 1u1iC1 THR 1177 H -0.01 0.57 0.25 -0.55 8.28 8.54 1u1iC1 THR 1177 HA 0.05 0.15 0.28 -0.75 4.39 4.11 1u1iC1 THR 1177 HB 0.02 -0.08 0.16 -0.04 4.32 4.37 1u1iC1 THR 1177 HG23 0.03 0.00 -0.09 -0.04 1.22 1.12 1u1iC1 HIS 1178 H 0.17 0.20 0.01 -0.55 8.41 8.24 1u1iC1 HIS 1178 HA 0.16 0.08 0.31 -0.75 4.63 4.42 1u1iC1 HIS 1178 HB2 0.05 0.03 0.10 -0.04 3.26 3.40 1u1iC1 HIS 1178 HB3 0.08 0.03 0.02 -0.04 3.20 3.28 1u1iC1 HIS 1178 HD2 0.05 0.02 -0.05 -0.04 6.97 6.95 1u1iC1 HIS 1178 HE1 0.08 0.02 -0.01 -0.04 7.75 7.81 1u1iC1 GLU 1179 H 0.07 0.22 -0.78 -0.55 8.60 7.57 1u1iC1 GLU 1179 HA -0.15 0.13 0.65 -0.75 4.29 4.17 1u1iC1 GLU 1179 HB2 0.02 -0.07 -0.01 -0.04 2.09 1.99 1u1iC1 GLU 1179 HB3 0.00 0.07 -0.10 -0.04 1.99 1.92 1u1iC1 GLU 1179 HG2 -0.03 0.00 0.03 -0.04 2.34 2.30 1u1iC1 GLU 1179 HG3 -0.05 0.01 0.01 -0.04 2.34 2.26 1u1iC1 GLN 1180 H 0.08 0.58 -0.01 -0.55 8.47 8.57 1u1iC1 GLN 1180 HA 0.02 0.08 0.55 -0.75 4.36 4.25 1u1iC1 GLN 1180 HB2 0.29 0.07 -0.04 -0.04 2.15 2.43 1u1iC1 GLN 1180 HB3 0.09 -0.15 -0.13 -0.04 2.02 1.79 1u1iC1 GLN 1180 HG2 0.02 -0.13 -0.40 -0.04 2.40 1.84 1u1iC1 GLN 1180 HG3 0.05 0.30 -0.39 -0.04 2.39 2.31 1u1iC1 GLN 1180 HE21 -0.03 0.05 -0.07 -0.04 6.97 6.88 1u1iC1 GLN 1180 HE22 -0.01 0.40 -0.14 -0.04 7.69 7.90 1u1iC1 PHE 1181 H 0.23 0.54 -0.06 -0.55 8.34 8.50 1u1iC1 PHE 1181 HA -0.53 0.05 0.37 -0.75 4.62 3.76 1u1iC1 PHE 1181 HB2 -0.06 0.06 0.04 -0.04 3.15 3.15 1u1iC1 PHE 1181 HB3 0.02 0.01 0.06 -0.04 3.06 3.12 1u1iC1 PHE 1181 HD2 -0.51 0.03 -0.04 -0.04 7.28 6.72 1u1iC1 PHE 1181 HE2 -0.07 0.00 -0.03 -0.04 7.38 7.24 1u1iC1 PHE 1181 HZ -0.07 -0.02 -0.02 -0.04 7.32 7.16 1u1iC1 VAL 1182 H -0.09 0.20 -0.52 -0.55 8.24 7.28 1u1iC1 VAL 1182 HA -0.34 0.08 0.53 -0.75 4.13 3.64 1u1iC1 VAL 1182 HB -0.18 0.05 0.15 -0.04 2.12 2.09 1u1iC1 VAL 1182 HG13 -0.13 -0.01 -0.11 -0.04 0.97 0.68 1u1iC1 VAL 1182 HG23 -0.39 0.12 0.09 -0.04 0.95 0.73 1u1iC1 VAL 1183 H -0.08 0.41 -0.16 -0.55 8.24 7.86 1u1iC1 VAL 1183 HA -0.00 0.02 0.42 -0.75 4.13 3.81 1u1iC1 VAL 1183 HB -0.03 0.06 0.21 -0.04 2.12 2.32 1u1iC1 VAL 1183 HG13 -0.02 0.03 -0.13 -0.04 0.97 0.81 1u1iC1 VAL 1183 HG23 -0.01 0.01 0.07 -0.04 0.95 0.97 1u1iC1 LEU 1184 H -0.12 0.73 -0.21 -0.55 8.37 8.22 1u1iC1 LEU 1184 HA -0.08 0.19 0.44 -0.75 4.35 4.15 1u1iC1 LEU 1184 HB2 -0.22 -0.03 0.09 -0.04 1.64 1.44 1u1iC1 LEU 1184 HB3 -0.33 0.03 0.10 -0.04 1.64 1.40 1u1iC1 LEU 1184 HG -0.10 -0.02 -0.27 -0.04 1.64 1.22 1u1iC1 LEU 1184 HD13 -0.49 -0.01 -0.00 -0.04 0.93 0.39 1u1iC1 LEU 1184 HD23 -0.43 -0.02 -0.10 -0.04 0.89 0.30 1u1iC1 LYS 1185 H -0.24 0.37 -0.38 -0.55 8.42 7.62 1u1iC1 LYS 1185 HA 0.06 0.00 0.42 -0.75 4.32 4.04 1u1iC1 LYS 1185 HB2 -0.49 0.16 0.32 -0.04 1.87 1.83 1u1iC1 LYS 1185 HB3 -0.53 -0.05 -0.00 -0.04 1.79 1.17 1u1iC1 LYS 1185 HG2 -1.49 -0.06 0.03 -0.04 1.46 -0.11 1u1iC1 LYS 1185 HG3 -1.06 0.04 0.06 -0.04 1.46 0.46 1u1iC1 LYS 1185 HD2 -1.21 -0.02 -0.05 -0.04 1.69 0.36 1u1iC1 LYS 1185 HD3 -0.60 -0.00 0.01 -0.04 1.68 1.05 1u1iC1 LYS 1185 HE2 -0.91 0.01 -0.01 -0.04 2.99 2.04 1u1iC1 LYS 1185 HE3 -0.46 -0.06 -0.02 -0.04 2.99 2.41 1u1iC1 GLU 1186 H -0.01 0.71 0.03 -0.55 8.60 8.78 1u1iC1 GLU 1186 HA 0.09 0.02 0.42 -0.75 4.29 4.06 1u1iC1 GLU 1186 HB2 0.03 0.04 0.06 -0.04 2.09 2.18 1u1iC1 GLU 1186 HB3 0.05 -0.03 0.05 -0.04 1.99 2.02 1u1iC1 GLU 1186 HG2 -0.01 -0.03 0.00 -0.04 2.34 2.27 1u1iC1 GLU 1186 HG3 -0.07 0.06 0.00 -0.04 2.34 2.29 1u1iC1 TRP 1187 H 0.35 0.36 -0.51 -0.55 7.97 7.62 1u1iC1 TRP 1187 HA 0.07 0.05 0.56 -0.75 4.62 4.54 1u1iC1 TRP 1187 HB2 0.05 0.01 0.09 -0.04 3.23 3.34 1u1iC1 TRP 1187 HB3 0.09 0.24 0.16 -0.04 3.23 3.68 1u1iC1 TRP 1187 HD1 0.06 -0.02 -0.04 -0.04 7.22 7.18 1u1iC1 TRP 1187 HE1 0.08 0.01 -0.08 -0.04 10.20 10.18 1u1iC1 TRP 1187 HE3 0.16 0.12 0.01 -0.04 7.59 7.84 1u1iC1 TRP 1187 HZ2 0.18 0.02 -0.09 -0.04 7.44 7.51 1u1iC1 TRP 1187 HZ3 0.34 -0.03 -0.04 -0.04 7.13 7.36 1u1iC1 TRP 1187 HH2 0.45 0.18 -0.01 -0.04 7.19 7.77 1u1iC1 TYR 1188 H 0.65 0.39 -0.04 -0.55 8.29 8.74 1u1iC1 TYR 1188 HA -0.28 0.05 0.29 -0.75 4.56 3.87 1u1iC1 TYR 1188 HB2 0.52 0.02 0.11 -0.04 3.06 3.66 1u1iC1 TYR 1188 HB3 0.45 0.08 0.16 -0.04 2.98 3.62 1u1iC1 TYR 1188 HD2 -0.33 0.00 -0.08 -0.04 7.15 6.70 1u1iC1 TYR 1188 HE2 -0.64 0.03 -0.05 -0.04 6.85 6.15 1u1iC1 SER 1189 H 0.32 0.48 -0.11 -0.55 8.46 8.60 1u1iC1 SER 1189 HA -0.00 0.03 0.41 -0.75 4.49 4.18 1u1iC1 SER 1189 HB2 0.11 0.03 0.07 -0.04 3.95 4.12 1u1iC1 SER 1189 HB3 0.05 -0.03 -0.05 -0.04 3.93 3.87 1u1iC1 ASN 1190 H -0.00 0.31 -0.47 -0.55 8.53 7.82 1u1iC1 ASN 1190 HA -0.06 -0.03 0.39 -0.75 4.76 4.31 1u1iC1 ASN 1190 HB2 -0.02 0.21 0.20 -0.04 2.88 3.23 1u1iC1 ASN 1190 HB3 -0.06 -0.07 0.16 -0.04 2.79 2.79 1u1iC1 ASN 1190 HD21 0.03 -0.14 0.03 -0.04 7.03 6.91 1u1iC1 ASN 1190 HD22 0.06 0.02 0.06 -0.04 7.74 7.84 1u1iC1 LEU 1191 H -0.23 0.49 -0.60 -0.55 8.37 7.47 1u1iC1 LEU 1191 HA -0.23 0.21 1.04 -0.75 4.35 4.62 1u1iC1 LEU 1191 HB2 -0.43 -0.00 -0.02 -0.04 1.64 1.15 1u1iC1 LEU 1191 HB3 -0.46 -0.04 -0.00 -0.04 1.64 1.09 1u1iC1 LEU 1191 HG -0.36 0.09 -0.29 -0.04 1.64 1.05 1u1iC1 LEU 1191 HD13 -1.02 -0.03 -0.17 -0.04 0.93 -0.33 1u1iC1 LEU 1191 HD23 -0.26 -0.02 0.06 -0.04 0.89 0.62 1u1iC1 LYS 1192 H -0.29 0.43 0.11 -0.55 8.42 8.12 1u1iC1 LYS 1192 HA -0.15 0.01 0.15 -0.75 4.32 3.59 1u1iC1 LYS 1192 HB2 -0.30 0.13 0.15 -0.04 1.87 1.81 1u1iC1 LYS 1192 HB3 -0.11 -0.03 0.07 -0.04 1.79 1.68 1u1iC1 LYS 1192 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.37 1u1iC1 LYS 1192 HG3 -0.32 -0.01 -0.02 -0.04 1.46 1.07 1u1iC1 LYS 1192 HD2 0.05 0.01 -0.04 -0.04 1.69 1.67 1u1iC1 LYS 1192 HD3 -0.05 -0.03 0.03 -0.04 1.68 1.59 1u1iC1 LYS 1192 HE2 0.02 -0.09 0.00 -0.04 2.99 2.89 1u1iC1 LYS 1192 HE3 0.09 -0.03 0.01 -0.04 2.99 3.02