============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. HIS 5 0.900 22.026 -14.525 75.215 -99.200 -91.000 PHE 10 1.000 28.530 -18.788 66.213 -99.200 -91.000 TYR 28 0.840 20.097 -33.531 53.758 -99.200 -91.000 HIS 32 0.900 17.124 -33.094 51.347 -99.200 -91.000 PHE 39 1.000 2.332 -31.717 58.516 -99.200 -91.000 HIS 49 0.900 3.083 -36.403 73.864 -99.200 -91.000 PHE 57 1.000 10.596 -22.130 67.992 -99.200 -91.000 PHE 64 1.000 11.269 -30.525 74.256 -99.200 -91.000 TRP 68 1.040 5.007 -18.937 70.355 -99.200 -91.000 TRP6 68 1.020 7.033 -17.740 70.521 -99.200 -91.000 HIS 70 0.900 -0.452 -25.607 74.256 -99.200 -91.000 HIS 72 0.900 4.115 -27.387 76.513 -99.200 -91.000 PHE 73 1.000 13.469 -25.111 72.326 -99.200 -91.000 HIS 76 0.900 14.516 -28.538 76.094 -99.200 -91.000 HIS 82 0.900 19.795 -28.107 76.219 -99.200 -91.000 PHE 84 1.000 21.831 -20.299 71.541 -99.200 -91.000 PHE 94 1.000 12.817 -17.080 69.435 -99.200 -91.000 PHE 96 1.000 12.911 -20.641 72.429 -99.200 -91.000 TYR 101 0.840 12.516 -16.644 64.571 -99.200 -91.000 TYR 116 0.840 34.613 -25.416 51.371 -99.200 -91.000 TRP 117 1.040 31.964 -17.071 57.387 -99.200 -91.000 TRP6 117 1.020 30.133 -16.638 55.963 -99.200 -91.000 PHE 146 1.000 13.009 -4.674 19.623 -99.200 -91.000 HIS 156 0.900 14.894 -6.645 38.087 -99.200 -91.000 TYR 159 0.840 12.154 -21.010 38.561 -99.200 -91.000 PHE 160 1.000 19.066 -15.069 32.731 -99.200 -91.000 HIS 163 0.900 21.612 -20.821 33.583 -99.200 -91.000 HIS 169 0.900 26.775 -19.230 28.792 -99.200 -91.000 PHE 179 1.000 21.147 -12.560 22.804 -99.200 -91.000 HIS 188 0.900 30.455 -8.272 36.407 -99.200 -91.000 TYR 191 0.840 20.841 -8.749 40.296 -99.200 -91.000 PHE 202 1.000 20.245 -2.546 26.135 -99.200 -91.000 TYR 204 0.840 29.505 -8.990 24.514 -99.200 -91.000 TRP 210 1.040 24.819 -5.745 12.533 -99.200 -91.000 TRP6 210 1.020 26.815 -6.662 11.664 -99.200 -91.000 HIS 218 0.900 5.439 -13.861 21.777 -99.200 -91.000 PHE 220 1.000 15.537 -8.851 22.636 -99.200 -91.000 TRP 221 1.040 9.981 -14.884 26.360 -99.200 -91.000 TRP6 221 1.020 11.204 -14.417 28.328 -99.200 -91.000 PHE 223 1.000 18.037 -12.890 18.855 -99.200 -91.000 HIS 229 0.900 17.861 -25.427 22.952 -99.200 -91.000 TYR 232 0.840 22.327 -27.366 27.714 -99.200 -91.000 HIS 250 0.900 13.871 -26.246 25.255 -99.200 -91.000 PHE 253 1.000 11.427 -18.973 30.975 -99.200 -91.000 PHE 277 1.000 2.791 -24.476 27.178 -99.200 -91.000 TYR 291 0.840 -8.892 -16.999 36.680 -99.200 -91.000 PHE 297 1.000 -4.977 -22.716 25.296 -99.200 -91.000 HIS 298 0.900 -9.786 -26.543 29.181 -99.200 -91.000 PHE 306 1.000 -16.182 -25.060 5.441 -99.200 -91.000 HIS 315 0.900 0.468 -34.652 28.898 -99.200 -91.000 PHE 328 1.000 0.901 -6.058 18.131 -99.200 -91.000 HIS 330 0.900 -1.079 -9.307 9.818 -99.200 -91.000 PHE 342 1.000 -7.932 -3.427 32.875 -99.200 -91.000 PHE 345 1.000 -2.732 -7.370 34.672 -99.200 -91.000 TYR 348 0.840 -0.500 -14.527 45.161 -99.200 -91.000 TYR 354 0.840 -8.260 -22.021 32.743 -99.200 -91.000 TYR 362 0.840 1.832 -21.245 37.142 -99.200 -91.000 HIS 370 0.900 2.125 -1.584 21.760 -99.200 -91.000 HIS 378 0.900 8.024 3.964 25.366 -99.200 -91.000 TYR 379 0.840 6.735 -3.508 22.994 -99.200 -91.000 PHE 382 1.000 4.269 -1.153 35.051 -99.200 -91.000 TRP 390 1.040 3.720 -5.047 41.839 -99.200 -91.000 TRP6 390 1.020 4.080 -6.553 40.064 -99.200 -91.000 PHE 391 1.000 11.137 -1.569 42.817 -99.200 -91.000 PHE 393 1.000 12.655 -2.193 36.120 -99.200 -91.000 TYR 412 0.840 2.732 -7.663 23.362 -99.200 -91.000 PHE 415 1.000 7.572 -12.296 31.228 -99.200 -91.000 TYR 416 0.840 0.245 -14.755 36.112 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m99A1 SER 2 HA 0.01 -0.04 0.15 -0.75 4.49 3.86 3m99A1 SER 2 HB2 0.01 0.01 0.05 -0.04 3.95 3.98 3m99A1 SER 2 HB3 0.01 -0.03 -0.03 -0.04 3.93 3.84 3m99A1 ILE 3 H 0.01 0.10 0.02 -0.55 8.25 7.83 3m99A1 ILE 3 HA -0.00 0.25 0.94 -0.75 4.18 4.62 3m99A1 ILE 3 HB -0.01 -0.06 -0.06 -0.04 1.89 1.72 3m99A1 ILE 3 HG12 0.00 0.06 -0.03 -0.04 1.49 1.49 3m99A1 ILE 3 HG13 0.01 0.04 0.06 -0.04 1.21 1.28 3m99A1 ILE 3 HG23 0.00 0.02 -0.17 -0.04 0.93 0.74 3m99A1 ILE 3 HD13 0.01 -0.16 0.12 -0.04 0.88 0.81 3m99A1 CYS 4 H 0.03 0.13 0.13 -0.55 8.50 8.24 3m99A1 CYS 4 HA 0.18 0.03 0.42 -0.75 4.58 4.45 3m99A1 CYS 4 HB2 0.02 0.09 -0.02 -0.04 2.97 3.02 3m99A1 CYS 4 HB3 0.03 0.12 0.34 -0.04 2.97 3.42 3m99A1 PRO 5 HA -0.05 0.14 0.28 -0.51 4.44 4.31 3m99A1 PRO 5 HB2 -0.14 0.05 -0.03 -0.04 2.28 2.12 3m99A1 PRO 5 HB3 -0.08 0.10 0.06 -0.04 2.02 2.06 3m99A1 PRO 5 HG2 -0.50 0.00 0.02 -0.04 2.03 1.52 3m99A1 PRO 5 HG3 -0.15 0.12 0.04 -0.04 2.03 2.00 3m99A1 PRO 5 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 3m99A1 PRO 5 HD3 -0.04 0.16 0.09 -0.04 3.65 3.82 3m99A1 HIS 6 H -0.10 0.04 -0.53 -0.55 8.41 7.27 3m99A1 HIS 6 HA 0.06 0.10 0.37 -0.75 4.63 4.41 3m99A1 HIS 6 HB2 0.22 -0.04 0.09 -0.04 3.26 3.49 3m99A1 HIS 6 HB3 0.18 0.06 0.02 -0.04 3.20 3.42 3m99A1 HIS 6 HD2 -0.02 0.08 0.00 -0.04 6.97 6.99 3m99A1 HIS 6 HE1 -0.02 0.08 -0.02 -0.04 7.75 7.75 3m99A1 ILE 7 H 0.11 0.24 -0.02 -0.55 8.25 8.03 3m99A1 ILE 7 HA -0.24 0.03 0.39 -0.75 4.18 3.61 3m99A1 ILE 7 HB -0.58 0.09 -0.06 -0.04 1.89 1.30 3m99A1 ILE 7 HG12 -0.32 0.02 0.02 -0.04 1.49 1.17 3m99A1 ILE 7 HG13 -0.01 -0.18 0.11 -0.04 1.21 1.09 3m99A1 ILE 7 HG23 -0.93 0.00 0.02 -0.04 0.93 -0.02 3m99A1 ILE 7 HD13 -0.08 0.12 0.13 -0.04 0.88 1.01 3m99A1 GLN 8 H -0.08 0.19 -0.51 -0.55 8.47 7.52 3m99A1 GLN 8 HA -0.06 0.05 0.45 -0.75 4.36 4.05 3m99A1 GLN 8 HB2 -0.03 0.15 0.16 -0.04 2.15 2.38 3m99A1 GLN 8 HB3 -0.00 -0.01 0.01 -0.04 2.02 1.98 3m99A1 GLN 8 HG2 -0.07 -0.04 -0.04 -0.04 2.40 2.21 3m99A1 GLN 8 HG3 -0.04 0.07 -0.12 -0.04 2.39 2.26 3m99A1 GLN 8 HE21 -0.00 0.02 -0.05 -0.04 6.97 6.90 3m99A1 GLN 8 HE22 -0.02 -0.09 -0.24 -0.04 7.69 7.31 3m99A1 GLN 9 H -0.00 0.71 0.05 -0.55 8.47 8.68 3m99A1 GLN 9 HA 0.03 0.03 0.47 -0.75 4.36 4.13 3m99A1 GLN 9 HB2 0.05 0.15 0.25 -0.04 2.15 2.55 3m99A1 GLN 9 HB3 0.04 -0.04 -0.01 -0.04 2.02 1.97 3m99A1 GLN 9 HG2 -0.00 -0.02 0.04 -0.04 2.40 2.37 3m99A1 GLN 9 HG3 -0.04 0.10 -0.00 -0.04 2.39 2.41 3m99A1 GLN 9 HE21 -0.08 -0.00 -0.05 -0.04 6.97 6.80 3m99A1 GLN 9 HE22 -0.12 -0.04 -0.13 -0.04 7.69 7.36 3m99A1 VAL 10 H 0.07 0.58 -0.01 -0.55 8.24 8.33 3m99A1 VAL 10 HA 0.11 0.01 0.48 -0.75 4.13 3.98 3m99A1 VAL 10 HB 0.03 0.07 0.10 -0.04 2.12 2.27 3m99A1 VAL 10 HG13 0.15 -0.02 -0.03 -0.04 0.97 1.03 3m99A1 VAL 10 HG23 0.23 0.09 0.02 -0.04 0.95 1.25 3m99A1 PHE 11 H 0.17 0.41 -0.46 -0.55 8.34 7.91 3m99A1 PHE 11 HA -0.02 -0.03 0.52 -0.75 4.62 4.34 3m99A1 PHE 11 HB2 -0.02 0.12 0.16 -0.04 3.15 3.37 3m99A1 PHE 11 HB3 -0.02 -0.05 0.07 -0.04 3.06 3.02 3m99A1 PHE 11 HD2 -0.05 -0.03 -0.20 -0.04 7.28 6.95 3m99A1 PHE 11 HE2 -0.13 -0.06 -0.05 -0.04 7.38 7.10 3m99A1 PHE 11 HZ -0.14 -0.00 -0.05 -0.04 7.32 7.09 3m99A1 GLN 12 H 0.12 0.30 -0.50 -0.55 8.47 7.85 3m99A1 GLN 12 HA 0.07 0.04 0.56 -0.75 4.36 4.28 3m99A1 GLN 12 HB2 0.05 0.13 0.23 -0.04 2.15 2.51 3m99A1 GLN 12 HB3 0.04 -0.08 0.05 -0.04 2.02 1.99 3m99A1 GLN 12 HG2 0.05 -0.05 0.04 -0.04 2.40 2.40 3m99A1 GLN 12 HG3 0.06 0.28 0.24 -0.04 2.39 2.92 3m99A1 GLN 12 HE21 0.02 -0.04 0.01 -0.04 6.97 6.92 3m99A1 GLN 12 HE22 0.03 -0.00 0.02 -0.04 7.69 7.69 3m99A1 ASN 13 H 0.06 0.27 -0.01 -0.55 8.53 8.31 3m99A1 ASN 13 HA 0.02 0.04 0.64 -0.75 4.76 4.71 3m99A1 ASN 13 HB2 0.04 0.07 0.18 -0.04 2.88 3.13 3m99A1 ASN 13 HB3 0.05 0.12 0.28 -0.04 2.79 3.20 3m99A1 ASN 13 HD21 0.02 0.05 -0.02 -0.04 7.03 7.04 3m99A1 ASN 13 HD22 0.03 0.06 0.04 -0.04 7.74 7.84 3m99A1 GLU 14 H 0.00 0.23 0.23 -0.55 8.60 8.52 3m99A1 GLU 14 HA -0.06 0.13 0.38 -0.75 4.29 3.99 3m99A1 GLU 14 HB2 -0.02 0.15 0.12 -0.04 2.09 2.30 3m99A1 GLU 14 HB3 -0.01 -0.01 0.15 -0.04 1.99 2.08 3m99A1 GLU 14 HG2 -0.05 -0.07 0.20 -0.04 2.34 2.38 3m99A1 GLU 14 HG3 -0.02 0.02 0.08 -0.04 2.34 2.37 3m99A1 LYS 15 H -0.01 0.00 -0.51 -0.55 8.42 7.35 3m99A1 LYS 15 HA -0.03 0.21 0.72 -0.75 4.32 4.47 3m99A1 LYS 15 HB2 -0.00 -0.03 0.01 -0.04 1.87 1.80 3m99A1 LYS 15 HB3 0.00 0.02 -0.07 -0.04 1.79 1.71 3m99A1 LYS 15 HG2 -0.01 0.03 0.02 -0.04 1.46 1.46 3m99A1 LYS 15 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 3m99A1 LYS 15 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 3m99A1 LYS 15 HD3 -0.00 0.03 -0.00 -0.04 1.68 1.66 3m99A1 LYS 15 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 3m99A1 LYS 15 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.88 3m99A1 SER 16 H 0.00 0.24 -0.19 -0.55 8.46 7.97 3m99A1 SER 16 HA 0.02 0.15 0.66 -0.75 4.49 4.56 3m99A1 SER 16 HB2 0.07 0.47 0.31 -0.04 3.95 4.76 3m99A1 SER 16 HB3 0.09 -0.07 0.06 -0.04 3.93 3.96 3m99A1 LYS 17 H -0.07 0.47 0.07 -0.55 8.42 8.34 3m99A1 LYS 17 HA -0.18 0.01 0.43 -0.75 4.32 3.82 3m99A1 LYS 17 HB2 -1.62 -0.04 0.07 -0.04 1.87 0.25 3m99A1 LYS 17 HB3 -0.58 0.14 0.14 -0.04 1.79 1.45 3m99A1 LYS 17 HG2 -0.23 0.00 0.01 -0.04 1.46 1.20 3m99A1 LYS 17 HG3 -0.37 -0.03 -0.27 -0.04 1.46 0.75 3m99A1 LYS 17 HD2 -0.54 -0.07 -0.00 -0.04 1.69 1.04 3m99A1 LYS 17 HD3 -0.31 0.21 0.05 -0.04 1.68 1.59 3m99A1 LYS 17 HE2 -0.12 0.04 0.06 -0.04 2.99 2.93 3m99A1 LYS 17 HE3 -0.14 -0.08 -0.00 -0.04 2.99 2.72 3m99A1 ASP 18 H -0.11 0.22 -0.52 -0.55 8.40 7.43 3m99A1 ASP 18 HA -0.11 0.04 0.33 -0.75 4.63 4.14 3m99A1 ASP 18 HB2 -0.06 0.07 0.02 -0.04 2.71 2.70 3m99A1 ASP 18 HB3 -0.06 0.02 0.12 -0.04 2.70 2.74 3m99A1 GLY 19 H -0.05 0.18 -0.99 -0.55 8.43 7.03 3m99A1 GLY 19 HA2 -0.02 0.19 0.86 -0.51 4.01 4.54 3m99A1 GLY 19 HA3 -0.00 0.10 0.27 -0.51 4.01 3.87 3m99A1 VAL 20 H -0.00 0.58 0.26 -0.55 8.24 8.53 3m99A1 VAL 20 HA 0.04 0.11 0.63 -0.75 4.13 4.15 3m99A1 VAL 20 HB 0.09 0.03 0.19 -0.04 2.12 2.39 3m99A1 VAL 20 HG13 0.06 -0.01 -0.07 -0.04 0.97 0.91 3m99A1 VAL 20 HG23 0.08 0.05 0.00 -0.04 0.95 1.05 3m99A1 LEU 21 H -0.06 0.56 -0.08 -0.55 8.37 8.23 3m99A1 LEU 21 HA -0.03 0.04 0.54 -0.75 4.35 4.15 3m99A1 LEU 21 HB2 -0.12 0.08 0.03 -0.04 1.64 1.60 3m99A1 LEU 21 HB3 -0.10 0.05 0.15 -0.04 1.64 1.70 3m99A1 LEU 21 HG -0.19 -0.02 0.02 -0.04 1.64 1.41 3m99A1 LEU 21 HD13 -0.31 -0.03 -0.07 -0.04 0.93 0.49 3m99A1 LEU 21 HD23 -0.12 -0.01 -0.08 -0.04 0.89 0.65 3m99A1 LYS 22 H -0.01 0.25 -0.77 -0.55 8.42 7.33 3m99A1 LYS 22 HA -0.02 0.20 0.82 -0.75 4.32 4.57 3m99A1 LYS 22 HB2 -0.01 0.15 0.09 -0.04 1.87 2.07 3m99A1 LYS 22 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.76 3m99A1 LYS 22 HG2 -0.03 -0.11 -0.31 -0.04 1.46 0.96 3m99A1 LYS 22 HG3 -0.02 0.09 0.08 -0.04 1.46 1.57 3m99A1 LYS 22 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.63 3m99A1 LYS 22 HD3 -0.03 0.00 -0.04 -0.04 1.68 1.57 3m99A1 LYS 22 HE2 -0.03 0.00 0.02 -0.04 2.99 2.94 3m99A1 LYS 22 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.92 3m99A1 THR 23 H 0.02 0.23 -0.07 -0.55 8.28 7.91 3m99A1 THR 23 HA 0.03 0.13 0.43 -0.75 4.39 4.23 3m99A1 THR 23 HB 0.06 -0.03 0.18 -0.04 4.32 4.48 3m99A1 THR 23 HG23 0.08 0.05 0.06 -0.04 1.22 1.37 3m99A1 CYS 24 H 0.03 0.37 0.00 -0.55 8.50 8.36 3m99A1 CYS 24 HA 0.05 0.07 0.58 -0.75 4.58 4.53 3m99A1 CYS 24 HB2 0.01 -0.02 0.15 -0.04 2.97 3.07 3m99A1 CYS 24 HB3 0.02 0.08 0.03 -0.04 2.97 3.06 3m99A1 ASN 25 H 0.01 0.21 -0.22 -0.55 8.53 7.98 3m99A1 ASN 25 HA 0.05 0.02 0.34 -0.75 4.76 4.41 3m99A1 ASN 25 HB2 0.00 0.10 -0.02 -0.04 2.88 2.92 3m99A1 ASN 25 HB3 0.02 0.01 -0.03 -0.04 2.79 2.74 3m99A1 ASN 25 HD21 -0.01 0.47 0.04 -0.04 7.03 7.49 3m99A1 ASN 25 HD22 -0.00 -0.00 0.09 -0.04 7.74 7.78 3m99A1 ALA 26 H 0.03 0.16 -0.87 -0.55 8.40 7.17 3m99A1 ALA 26 HA 0.03 0.05 0.60 -0.75 4.34 4.26 3m99A1 ALA 26 HB3 0.01 0.02 0.08 -0.04 1.41 1.49 3m99A1 ALA 27 H 0.06 0.51 0.01 -0.55 8.40 8.43 3m99A1 ALA 27 HA 0.07 0.03 0.50 -0.75 4.34 4.19 3m99A1 ALA 27 HB3 0.07 -0.01 0.11 -0.04 1.41 1.53 3m99A1 ARG 28 H 0.06 0.83 0.02 -0.55 8.46 8.82 3m99A1 ARG 28 HA 0.03 0.01 0.39 -0.75 4.34 4.02 3m99A1 ARG 28 HB2 0.08 -0.01 0.06 -0.04 1.90 1.99 3m99A1 ARG 28 HB3 0.04 0.00 -0.04 -0.04 1.80 1.76 3m99A1 ARG 28 HG2 0.04 0.07 -0.00 -0.04 1.67 1.74 3m99A1 ARG 28 HG3 0.04 -0.08 -0.19 -0.04 1.67 1.40 3m99A1 ARG 28 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 3m99A1 ARG 28 HD3 0.02 -0.07 0.03 -0.04 3.22 3.16 3m99A1 TYR 29 H 0.19 0.48 -0.18 -0.55 8.29 8.23 3m99A1 TYR 29 HA 0.13 -0.01 0.31 -0.75 4.56 4.24 3m99A1 TYR 29 HB2 0.01 0.10 0.17 -0.04 3.06 3.29 3m99A1 TYR 29 HB3 -0.00 0.05 0.16 -0.04 2.98 3.15 3m99A1 TYR 29 HD2 -0.05 0.02 -0.18 -0.04 7.15 6.90 3m99A1 TYR 29 HE2 -0.24 -0.01 -0.06 -0.04 6.85 6.50 3m99A1 ILE 30 H 0.22 0.61 -0.24 -0.55 8.25 8.30 3m99A1 ILE 30 HA 0.17 -0.03 0.25 -0.75 4.18 3.82 3m99A1 ILE 30 HB 0.09 0.14 0.12 -0.04 1.89 2.21 3m99A1 ILE 30 HG12 0.12 -0.07 0.01 -0.04 1.49 1.50 3m99A1 ILE 30 HG13 0.18 0.01 0.06 -0.04 1.21 1.42 3m99A1 ILE 30 HG23 0.05 -0.02 -0.18 -0.04 0.93 0.73 3m99A1 ILE 30 HD13 0.06 -0.01 -0.05 -0.04 0.88 0.84 3m99A1 LEU 31 H 0.05 0.49 -0.48 -0.55 8.37 7.87 3m99A1 LEU 31 HA -0.04 -0.03 0.46 -0.75 4.35 4.00 3m99A1 LEU 31 HB2 -0.01 0.23 0.20 -0.04 1.64 2.03 3m99A1 LEU 31 HB3 -0.05 -0.08 -0.03 -0.04 1.64 1.44 3m99A1 LEU 31 HG 0.01 0.21 0.02 -0.04 1.64 1.84 3m99A1 LEU 31 HD13 -0.02 -0.05 -0.12 -0.04 0.93 0.69 3m99A1 LEU 31 HD23 -0.05 -0.02 0.05 -0.04 0.89 0.83 3m99A1 ASN 32 H -0.03 0.52 -0.11 -0.55 8.53 8.36 3m99A1 ASN 32 HA -0.17 0.07 0.56 -0.75 4.76 4.45 3m99A1 ASN 32 HB2 -0.08 0.08 0.07 -0.04 2.88 2.91 3m99A1 ASN 32 HB3 -0.36 -0.07 0.10 -0.04 2.79 2.42 3m99A1 ASN 32 HD21 -0.03 -0.04 -0.08 -0.04 7.03 6.84 3m99A1 ASN 32 HD22 -0.02 -0.02 -0.08 -0.04 7.74 7.58 3m99A1 HIS 33 H -0.04 0.31 -0.53 -0.55 8.41 7.60 3m99A1 HIS 33 HA -0.14 0.15 0.80 -0.75 4.63 4.69 3m99A1 HIS 33 HB2 -0.26 0.02 -0.03 -0.04 3.26 2.96 3m99A1 HIS 33 HB3 -0.14 -0.09 0.13 -0.04 3.20 3.06 3m99A1 HIS 33 HD2 -0.14 -0.06 -0.02 -0.04 6.97 6.71 3m99A1 HIS 33 HE1 -0.38 -0.05 -0.06 -0.04 7.75 7.22 3m99A1 SER 34 H -0.08 0.30 -0.21 -0.55 8.46 7.93 3m99A1 SER 34 HA -0.01 0.07 0.90 -0.75 4.49 4.70 3m99A1 SER 34 HB2 -0.01 0.30 0.02 -0.04 3.95 4.22 3m99A1 SER 34 HB3 -0.07 0.06 0.08 -0.04 3.93 3.96 3m99A1 VAL 35 H -0.02 0.11 0.10 -0.55 8.24 7.88 3m99A1 VAL 35 HA -0.05 0.20 0.49 -0.75 4.13 4.02 3m99A1 VAL 35 HB -0.01 -0.09 0.15 -0.04 2.12 2.14 3m99A1 VAL 35 HG13 -0.00 -0.10 -0.03 -0.04 0.97 0.80 3m99A1 VAL 35 HG23 -0.01 0.05 0.03 -0.04 0.95 0.98 3m99A1 PRO 36 HA -0.26 0.14 0.36 -0.51 4.44 4.16 3m99A1 PRO 36 HB2 0.03 -0.05 0.08 -0.04 2.28 2.30 3m99A1 PRO 36 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 3m99A1 PRO 36 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 3m99A1 PRO 36 HG3 -0.06 0.12 0.12 -0.04 2.03 2.16 3m99A1 PRO 36 HD2 -0.03 0.05 0.24 -0.04 3.68 3.90 3m99A1 PRO 36 HD3 -0.07 0.31 0.23 -0.04 3.65 4.07 3m99A1 LYS 37 H 0.02 0.11 -0.30 -0.55 8.42 7.69 3m99A1 LYS 37 HA 0.20 0.09 0.35 -0.75 4.32 4.21 3m99A1 LYS 37 HB2 0.06 0.03 0.07 -0.04 1.87 2.00 3m99A1 LYS 37 HB3 0.04 -0.02 0.06 -0.04 1.79 1.83 3m99A1 LYS 37 HG2 0.05 0.02 -0.13 -0.04 1.46 1.35 3m99A1 LYS 37 HG3 0.08 -0.01 0.03 -0.04 1.46 1.51 3m99A1 LYS 37 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 3m99A1 LYS 37 HD3 0.03 0.01 -0.01 -0.04 1.68 1.68 3m99A1 LYS 37 HE2 0.06 -0.01 0.00 -0.04 2.99 3.01 3m99A1 LYS 37 HE3 0.05 -0.01 0.01 -0.04 2.99 2.99 3m99A1 GLU 38 H 0.00 0.18 -0.10 -0.55 8.60 8.14 3m99A1 GLU 38 HA 0.03 0.07 0.52 -0.75 4.29 4.15 3m99A1 GLU 38 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 3m99A1 GLU 38 HB3 0.01 0.06 0.04 -0.04 1.99 2.05 3m99A1 GLU 38 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 3m99A1 GLU 38 HG3 0.02 -0.07 -0.03 -0.04 2.34 2.22 3m99A1 LYS 39 H -0.10 0.40 -0.53 -0.55 8.42 7.63 3m99A1 LYS 39 HA -0.09 0.09 0.51 -0.75 4.32 4.08 3m99A1 LYS 39 HB2 -0.15 0.04 -0.25 -0.04 1.87 1.46 3m99A1 LYS 39 HB3 -0.34 0.05 -0.09 -0.04 1.79 1.37 3m99A1 LYS 39 HG2 -0.40 -0.06 -0.10 -0.04 1.46 0.86 3m99A1 LYS 39 HG3 -0.18 -0.07 0.08 -0.04 1.46 1.25 3m99A1 LYS 39 HD2 -0.13 0.08 0.07 -0.04 1.69 1.67 3m99A1 LYS 39 HD3 -0.19 0.05 -0.05 -0.04 1.68 1.45 3m99A1 LYS 39 HE2 -0.13 0.13 0.06 -0.04 2.99 3.01 3m99A1 LYS 39 HE3 -0.20 -0.11 0.01 -0.04 2.99 2.64 3m99A1 PHE 40 H 0.00 0.30 -0.30 -0.55 8.34 7.79 3m99A1 PHE 40 HA -0.01 0.13 0.83 -0.75 4.62 4.81 3m99A1 PHE 40 HB2 -0.00 0.11 0.19 -0.04 3.15 3.41 3m99A1 PHE 40 HB3 -0.00 -0.05 -0.02 -0.04 3.06 2.94 3m99A1 PHE 40 HD2 -0.01 -0.05 -0.02 -0.04 7.28 7.16 3m99A1 PHE 40 HE2 -0.02 -0.04 -0.04 -0.04 7.38 7.24 3m99A1 PHE 40 HZ -0.02 -0.00 -0.02 -0.04 7.32 7.23 3m99A1 LEU 41 H 0.13 0.46 0.05 -0.55 8.37 8.47 3m99A1 LEU 41 HA 0.08 0.08 0.27 -0.75 4.35 4.02 3m99A1 LEU 41 HB2 0.06 0.05 0.07 -0.04 1.64 1.78 3m99A1 LEU 41 HB3 0.05 0.01 0.14 -0.04 1.64 1.79 3m99A1 LEU 41 HG 0.10 0.02 0.06 -0.04 1.64 1.78 3m99A1 LEU 41 HD13 0.04 -0.01 0.00 -0.04 0.93 0.92 3m99A1 LEU 41 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.86 3m99A1 ASN 42 H 0.04 -0.03 -0.75 -0.55 8.53 7.23 3m99A1 ASN 42 HA 0.02 0.22 0.98 -0.75 4.76 5.23 3m99A1 ASN 42 HB2 0.01 0.40 0.10 -0.04 2.88 3.35 3m99A1 ASN 42 HB3 0.02 -0.03 0.01 -0.04 2.79 2.75 3m99A1 ASN 42 HD21 0.02 -0.08 -0.03 -0.04 7.03 6.90 3m99A1 ASN 42 HD22 0.02 0.24 0.11 -0.04 7.74 8.07 3m99A1 THR 43 H 0.01 0.06 -0.17 -0.55 8.28 7.63 3m99A1 THR 43 HA -0.00 0.24 0.91 -0.75 4.39 4.79 3m99A1 THR 43 HB -0.02 -0.05 0.10 -0.04 4.32 4.31 3m99A1 THR 43 HG23 -0.00 0.02 -0.18 -0.04 1.22 1.02 3m99A1 MET 44 H 0.04 0.24 -0.06 -0.55 8.47 8.14 3m99A1 MET 44 HA 0.02 0.05 0.74 -0.75 4.52 4.58 3m99A1 MET 44 HB2 0.20 0.12 0.21 -0.04 2.15 2.65 3m99A1 MET 44 HB3 0.11 -0.23 0.26 -0.04 2.03 2.13 3m99A1 MET 44 HG2 -0.01 0.01 -0.16 -0.04 2.63 2.43 3m99A1 MET 44 HG3 -0.01 0.28 -0.16 -0.04 2.56 2.63 3m99A1 MET 44 HE3 -0.08 -0.01 -0.14 -0.04 2.10 1.83 3m99A1 LYS 45 H 0.02 0.17 -0.25 -0.55 8.42 7.80 3m99A1 LYS 45 HA 0.04 0.22 0.71 -0.75 4.32 4.53 3m99A1 LYS 45 HB2 0.05 0.01 -0.10 -0.04 1.87 1.80 3m99A1 LYS 45 HB3 0.02 0.03 -0.13 -0.04 1.79 1.67 3m99A1 LYS 45 HG2 0.04 0.02 -0.38 -0.04 1.46 1.10 3m99A1 LYS 45 HG3 0.07 0.10 -0.19 -0.04 1.46 1.40 3m99A1 LYS 45 HD2 0.06 -0.04 -0.02 -0.04 1.69 1.65 3m99A1 LYS 45 HD3 0.07 0.04 -0.05 -0.04 1.68 1.70 3m99A1 LYS 45 HE2 0.22 -0.02 -0.03 -0.04 2.99 3.12 3m99A1 LYS 45 HE3 0.10 0.09 -0.00 -0.04 2.99 3.14 3m99A1 CYS 46 H 0.01 0.56 0.00 -0.55 8.50 8.52 3m99A1 CYS 46 HA -0.14 0.23 0.50 -0.75 4.58 4.41 3m99A1 CYS 46 HB2 0.05 0.05 0.12 -0.04 2.97 3.15 3m99A1 CYS 46 HB3 -0.07 -0.13 0.13 -0.04 2.97 2.86 3m99A1 GLY 47 H -0.46 0.72 0.44 -0.55 8.43 8.58 3m99A1 GLY 47 HA2 -0.19 0.18 0.44 -0.51 4.01 3.94 3m99A1 GLY 47 HA3 -0.15 -0.03 0.38 -0.51 4.01 3.70 3m99A1 THR 48 H -0.19 -0.15 -0.18 -0.55 8.28 7.22 3m99A1 THR 48 HA -0.19 0.28 0.72 -0.75 4.39 4.44 3m99A1 THR 48 HB -0.90 -0.26 0.16 -0.04 4.32 3.29 3m99A1 THR 48 HG23 -0.11 0.04 -0.07 -0.04 1.22 1.04 3m99A1 CYS 49 H -0.59 -0.09 0.06 -0.55 8.50 7.33 3m99A1 CYS 49 HA -0.16 0.18 0.36 -0.75 4.58 4.20 3m99A1 CYS 49 HB2 -0.18 0.11 0.11 -0.04 2.97 2.97 3m99A1 CYS 49 HB3 -0.20 -0.07 0.12 -0.04 2.97 2.78 3m99A1 HIS 50 H -0.25 0.05 -0.45 -0.55 8.41 7.21 3m99A1 HIS 50 HA -0.03 0.32 0.23 -0.75 4.63 4.40 3m99A1 HIS 50 HB2 -0.03 0.25 -0.08 -0.04 3.26 3.36 3m99A1 HIS 50 HB3 -0.02 -0.05 0.11 -0.04 3.20 3.20 3m99A1 HIS 50 HD2 -0.03 -0.01 -0.12 -0.04 6.97 6.77 3m99A1 HIS 50 HE1 -0.00 -0.05 0.01 -0.04 7.75 7.67 3m99A1 GLU 51 H 0.04 -0.14 -0.55 -0.55 8.60 7.41 3m99A1 GLU 51 HA 0.06 0.18 0.56 -0.75 4.29 4.34 3m99A1 GLU 51 HB2 0.14 -0.23 0.01 -0.04 2.09 1.96 3m99A1 GLU 51 HB3 0.10 0.14 -0.05 -0.04 1.99 2.15 3m99A1 GLU 51 HG2 0.06 0.08 0.01 -0.04 2.34 2.45 3m99A1 GLU 51 HG3 0.05 0.08 -0.04 -0.04 2.34 2.39 3m99A1 ILE 52 H 0.04 0.20 0.18 -0.55 8.25 8.11 3m99A1 ILE 52 HA 0.06 0.42 1.18 -0.75 4.18 5.09 3m99A1 ILE 52 HB 0.05 0.08 0.06 -0.04 1.89 2.05 3m99A1 ILE 52 HG12 -0.02 -0.08 0.11 -0.04 1.49 1.46 3m99A1 ILE 52 HG13 -0.06 0.03 -0.24 -0.04 1.21 0.89 3m99A1 ILE 52 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 3m99A1 ILE 52 HD13 -0.12 -0.00 -0.04 -0.04 0.88 0.68 3m99A1 ASN 53 H 0.07 0.39 0.21 -0.55 8.53 8.66 3m99A1 ASN 53 HA 0.05 0.06 0.29 -0.75 4.76 4.40 3m99A1 ASN 53 HB2 -0.00 0.12 -0.04 -0.04 2.88 2.92 3m99A1 ASN 53 HB3 0.02 0.00 0.19 -0.04 2.79 2.96 3m99A1 ASN 53 HD21 0.05 0.02 -0.03 -0.04 7.03 7.03 3m99A1 ASN 53 HD22 -0.11 0.02 -0.09 -0.04 7.74 7.51 3m99A1 SER 54 H 0.09 -0.00 -0.48 -0.55 8.46 7.53 3m99A1 SER 54 HA 0.11 0.14 0.40 -0.75 4.49 4.38 3m99A1 SER 54 HB2 0.20 0.08 -0.00 -0.04 3.95 4.18 3m99A1 SER 54 HB3 0.19 -0.36 0.16 -0.04 3.93 3.88 3m99A1 GLY 55 H 0.18 -0.28 -0.00 -0.55 8.43 7.78 3m99A1 GLY 55 HA2 0.04 0.38 0.60 -0.51 4.01 4.53 3m99A1 GLY 55 HA3 0.15 -0.10 0.42 -0.51 4.01 3.97 3m99A1 ALA 56 H -0.15 0.12 0.07 -0.55 8.40 7.89 3m99A1 ALA 56 HA -0.14 0.15 0.65 -0.75 4.34 4.23 3m99A1 ALA 56 HB3 -0.38 0.02 0.05 -0.04 1.41 1.06 3m99A1 THR 57 H -0.17 0.20 0.21 -0.55 8.28 7.96 3m99A1 THR 57 HA 0.15 0.15 0.76 -0.75 4.39 4.70 3m99A1 THR 57 HB -0.03 0.16 0.13 -0.04 4.32 4.54 3m99A1 THR 57 HG23 0.03 -0.01 -0.46 -0.04 1.22 0.74 3m99A1 PHE 58 H 0.28 0.29 0.17 -0.55 8.34 8.52 3m99A1 PHE 58 HA -0.00 0.38 0.91 -0.75 4.62 5.15 3m99A1 PHE 58 HB2 -0.32 -0.05 -0.01 -0.04 3.15 2.73 3m99A1 PHE 58 HB3 -0.34 -0.08 -0.15 -0.04 3.06 2.45 3m99A1 PHE 58 HD2 0.07 0.11 -0.36 -0.04 7.28 7.06 3m99A1 PHE 58 HE2 -0.03 0.01 -0.22 -0.04 7.38 7.10 3m99A1 PHE 58 HZ -0.57 0.01 -0.16 -0.04 7.32 6.55 3m99A1 MET 59 H 0.17 0.31 0.28 -0.55 8.47 8.68 3m99A1 MET 59 HA 0.16 0.30 1.01 -0.75 4.52 5.24 3m99A1 MET 59 HB2 0.12 -0.09 0.15 -0.04 2.15 2.29 3m99A1 MET 59 HB3 0.11 0.14 0.02 -0.04 2.03 2.26 3m99A1 MET 59 HG2 0.04 0.07 -0.07 -0.04 2.63 2.63 3m99A1 MET 59 HG3 0.04 -0.06 -0.12 -0.04 2.56 2.38 3m99A1 MET 59 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.04 3m99A1 CYS 60 H 0.31 0.75 0.18 -0.55 8.50 9.19 3m99A1 CYS 60 HA 0.64 0.02 0.34 -0.75 4.58 4.83 3m99A1 CYS 60 HB2 0.23 0.03 0.07 -0.04 2.97 3.25 3m99A1 CYS 60 HB3 0.27 -0.04 -0.10 -0.04 2.97 3.06 3m99A1 LEU 61 H 0.37 0.30 0.33 -0.55 8.37 8.82 3m99A1 LEU 61 HA 0.17 0.21 0.58 -0.75 4.35 4.56 3m99A1 LEU 61 HB2 0.29 0.10 0.02 -0.04 1.64 2.00 3m99A1 LEU 61 HB3 0.26 -0.10 0.07 -0.04 1.64 1.82 3m99A1 LEU 61 HG 0.12 0.05 0.00 -0.04 1.64 1.77 3m99A1 LEU 61 HD13 0.06 -0.03 -0.04 -0.04 0.93 0.87 3m99A1 LEU 61 HD23 0.09 0.00 0.10 -0.04 0.89 1.04 3m99A1 GLN 62 H 0.21 -0.17 -0.03 -0.55 8.47 7.94 3m99A1 GLN 62 HA 0.07 0.25 0.85 -0.75 4.36 4.77 3m99A1 GLN 62 HB2 -0.34 -0.09 0.09 -0.04 2.15 1.77 3m99A1 GLN 62 HB3 -0.13 0.07 0.03 -0.04 2.02 1.95 3m99A1 GLN 62 HG2 -0.01 0.09 -0.07 -0.04 2.40 2.37 3m99A1 GLN 62 HG3 0.00 -0.16 -0.02 -0.04 2.39 2.18 3m99A1 GLN 62 HE21 -0.09 0.05 0.05 -0.04 6.97 6.94 3m99A1 GLN 62 HE22 -0.02 0.02 0.01 -0.04 7.69 7.67 3m99A1 CYS 63 H 0.30 -0.18 -0.06 -0.55 8.50 8.01 3m99A1 CYS 63 HA 0.16 0.23 0.58 -0.75 4.58 4.80 3m99A1 CYS 63 HB2 0.17 -0.03 0.22 -0.04 2.97 3.29 3m99A1 CYS 63 HB3 0.30 0.08 0.07 -0.04 2.97 3.37 3m99A1 GLY 64 H 0.17 0.01 0.17 -0.55 8.43 8.23 3m99A1 GLY 64 HA2 0.12 0.31 0.78 -0.51 4.01 4.71 3m99A1 GLY 64 HA3 0.10 0.05 0.30 -0.51 4.01 3.95 3m99A1 PHE 65 H 0.23 -0.11 0.13 -0.55 8.34 8.04 3m99A1 PHE 65 HA -0.02 0.15 0.45 -0.75 4.62 4.44 3m99A1 PHE 65 HB2 -0.10 0.03 0.12 -0.04 3.15 3.16 3m99A1 PHE 65 HB3 -0.40 -0.08 0.10 -0.04 3.06 2.64 3m99A1 PHE 65 HD2 -0.55 0.03 -0.08 -0.04 7.28 6.64 3m99A1 PHE 65 HE2 -0.20 -0.02 -0.14 -0.04 7.38 6.97 3m99A1 PHE 65 HZ -0.07 -0.11 -0.11 -0.04 7.32 6.98 3m99A1 CYS 66 H -0.88 0.16 0.23 -0.55 8.50 7.47 3m99A1 CYS 66 HA -0.07 0.53 1.02 -0.75 4.58 5.30 3m99A1 CYS 66 HB2 -0.21 0.05 0.17 -0.04 2.97 2.95 3m99A1 CYS 66 HB3 -0.10 -0.09 -0.14 -0.04 2.97 2.60 3m99A1 GLY 67 H 0.23 0.39 0.20 -0.55 8.43 8.71 3m99A1 GLY 67 HA2 -0.12 -0.01 1.02 -0.51 4.01 4.39 3m99A1 GLY 67 HA3 0.28 0.01 0.21 -0.51 4.01 4.00 3m99A1 CYS 68 H 0.20 0.02 0.14 -0.55 8.50 8.31 3m99A1 CYS 68 HA 0.27 0.29 0.38 -0.75 4.58 4.76 3m99A1 CYS 68 HB2 0.26 -0.20 0.19 -0.04 2.97 3.18 3m99A1 CYS 68 HB3 0.22 0.13 0.12 -0.04 2.97 3.39 3m99A1 TRP 69 H 0.36 -0.16 0.21 -0.55 7.97 7.83 3m99A1 TRP 69 HA 0.16 0.12 0.93 -0.75 4.62 5.08 3m99A1 TRP 69 HB2 0.33 0.16 -0.10 -0.04 3.23 3.58 3m99A1 TRP 69 HB3 0.13 -0.08 0.12 -0.04 3.23 3.36 3m99A1 TRP 69 HD1 0.01 -0.01 -0.29 -0.04 7.22 6.89 3m99A1 TRP 69 HE1 0.01 0.07 -0.05 -0.04 10.20 10.18 3m99A1 TRP 69 HE3 -0.08 -0.01 -0.07 -0.04 7.59 7.40 3m99A1 TRP 69 HZ2 -0.00 0.05 -0.02 -0.04 7.44 7.43 3m99A1 TRP 69 HZ3 -0.93 0.01 -0.10 -0.04 7.13 6.06 3m99A1 TRP 69 HH2 -0.09 0.09 -0.05 -0.04 7.19 7.09 3m99A1 ASN 70 H 0.26 -0.05 0.17 -0.55 8.53 8.36 3m99A1 ASN 70 HA 0.08 0.20 0.43 -0.75 4.76 4.71 3m99A1 ASN 70 HB2 -0.23 -0.10 -0.02 -0.04 2.88 2.49 3m99A1 ASN 70 HB3 -0.19 0.13 0.02 -0.04 2.79 2.72 3m99A1 ASN 70 HD21 0.05 0.16 -0.02 -0.04 7.03 7.18 3m99A1 ASN 70 HD22 -0.01 0.01 -0.13 -0.04 7.74 7.57 3m99A1 HIS 71 H 0.03 -0.15 -0.32 -0.55 8.41 7.43 3m99A1 HIS 71 HA -0.10 0.33 0.77 -0.75 4.63 4.88 3m99A1 HIS 71 HB2 0.06 -0.18 -0.02 -0.04 3.26 3.08 3m99A1 HIS 71 HB3 -0.21 0.11 0.11 -0.04 3.20 3.17 3m99A1 HIS 71 HD2 0.04 0.09 -0.04 -0.04 6.97 7.02 3m99A1 HIS 71 HE1 0.10 0.06 -0.03 -0.04 7.75 7.83 3m99A1 SER 72 H -0.14 0.47 -0.61 -0.55 8.46 7.63 3m99A1 SER 72 HA -0.18 0.02 0.30 -0.75 4.49 3.88 3m99A1 SER 72 HB2 -0.19 -0.07 0.15 -0.04 3.95 3.80 3m99A1 SER 72 HB3 -0.34 0.13 0.03 -0.04 3.93 3.71 3m99A1 HIS 73 H 0.16 -0.05 -0.45 -0.55 8.41 7.52 3m99A1 HIS 73 HA 0.05 0.26 0.59 -0.75 4.63 4.77 3m99A1 HIS 73 HB2 0.17 -0.19 0.01 -0.04 3.26 3.21 3m99A1 HIS 73 HB3 0.20 0.01 -0.01 -0.04 3.20 3.36 3m99A1 HIS 73 HD2 0.04 0.05 0.01 -0.04 6.97 7.02 3m99A1 HIS 73 HE1 -0.14 0.07 0.01 -0.04 7.75 7.65 3m99A1 PHE 74 H 0.32 0.35 -0.11 -0.55 8.34 8.35 3m99A1 PHE 74 HA 0.22 0.07 0.48 -0.75 4.62 4.63 3m99A1 PHE 74 HB2 0.14 0.08 0.07 -0.04 3.15 3.40 3m99A1 PHE 74 HB3 -0.21 0.06 -0.04 -0.04 3.06 2.83 3m99A1 PHE 74 HD2 -0.77 -0.05 -0.27 -0.04 7.28 6.15 3m99A1 PHE 74 HE2 -0.06 0.05 -0.36 -0.04 7.38 6.97 3m99A1 PHE 74 HZ 0.18 0.04 -0.35 -0.04 7.32 7.15 3m99A1 LEU 75 H 0.01 0.05 -0.39 -0.55 8.37 7.49 3m99A1 LEU 75 HA -0.20 0.10 0.33 -0.75 4.35 3.82 3m99A1 LEU 75 HB2 0.04 -0.02 0.03 -0.04 1.64 1.65 3m99A1 LEU 75 HB3 -0.07 0.11 0.02 -0.04 1.64 1.66 3m99A1 LEU 75 HG -0.04 0.01 -0.22 -0.04 1.64 1.35 3m99A1 LEU 75 HD13 0.14 -0.00 0.02 -0.04 0.93 1.05 3m99A1 LEU 75 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.79 3m99A1 SER 76 H -0.05 0.34 -0.21 -0.55 8.46 7.99 3m99A1 SER 76 HA -0.08 0.06 0.44 -0.75 4.49 4.16 3m99A1 SER 76 HB2 -0.05 0.10 0.16 -0.04 3.95 4.12 3m99A1 SER 76 HB3 0.02 0.07 0.25 -0.04 3.93 4.23 3m99A1 HIS 77 H -0.07 0.64 -0.08 -0.55 8.41 8.35 3m99A1 HIS 77 HA -0.40 0.02 0.32 -0.75 4.63 3.81 3m99A1 HIS 77 HB2 -0.89 -0.04 0.08 -0.04 3.26 2.37 3m99A1 HIS 77 HB3 -0.57 0.07 0.15 -0.04 3.20 2.81 3m99A1 HIS 77 HD2 -0.92 0.15 -0.30 -0.04 6.97 5.85 3m99A1 HIS 77 HE1 -0.38 -0.02 0.00 -0.04 7.75 7.30 3m99A1 SER 78 H -0.23 0.37 -0.86 -0.55 8.46 7.20 3m99A1 SER 78 HA -0.24 -0.11 0.57 -0.75 4.49 3.95 3m99A1 SER 78 HB2 -0.05 0.26 0.21 -0.04 3.95 4.32 3m99A1 SER 78 HB3 -0.24 0.05 0.14 -0.04 3.93 3.84 3m99A1 LYS 79 H -0.18 0.68 -0.01 -0.55 8.42 8.36 3m99A1 LYS 79 HA -0.10 0.14 0.93 -0.75 4.32 4.54 3m99A1 LYS 79 HB2 -0.09 0.06 0.13 -0.04 1.87 1.92 3m99A1 LYS 79 HB3 -0.07 -0.02 0.08 -0.04 1.79 1.73 3m99A1 LYS 79 HG2 -0.06 -0.00 -0.09 -0.04 1.46 1.27 3m99A1 LYS 79 HG3 -0.07 0.12 -0.13 -0.04 1.46 1.35 3m99A1 LYS 79 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 3m99A1 LYS 79 HD3 -0.03 0.00 -0.05 -0.04 1.68 1.56 3m99A1 LYS 79 HE2 -0.06 0.01 -0.16 -0.04 2.99 2.74 3m99A1 LYS 79 HE3 -0.06 -0.00 -0.04 -0.04 2.99 2.85 3m99A1 GLN 80 H -0.22 0.52 0.12 -0.55 8.47 8.35 3m99A1 GLN 80 HA -0.14 0.14 0.62 -0.75 4.36 4.24 3m99A1 GLN 80 HB2 -0.14 -0.01 0.01 -0.04 2.15 1.97 3m99A1 GLN 80 HB3 -0.24 -0.03 -0.06 -0.04 2.02 1.66 3m99A1 GLN 80 HG2 -0.14 0.03 0.16 -0.04 2.40 2.41 3m99A1 GLN 80 HG3 -0.10 -0.00 0.04 -0.04 2.39 2.29 3m99A1 GLN 80 HE21 -0.07 -0.01 -0.01 -0.04 6.97 6.84 3m99A1 GLN 80 HE22 -0.07 0.01 0.00 -0.04 7.69 7.59 3m99A1 ILE 81 H -0.29 -0.30 -0.42 -0.55 8.25 6.70 3m99A1 ILE 81 HA -0.27 0.16 0.68 -0.75 4.18 4.00 3m99A1 ILE 81 HB -0.98 0.26 0.02 -0.04 1.89 1.15 3m99A1 ILE 81 HG12 -0.44 -0.09 -0.69 -0.04 1.49 0.23 3m99A1 ILE 81 HG13 -0.68 -0.10 -0.06 -0.04 1.21 0.33 3m99A1 ILE 81 HG23 -0.72 -0.03 -0.02 -0.04 0.93 0.13 3m99A1 ILE 81 HD13 -0.26 0.01 0.07 -0.04 0.88 0.66 3m99A1 GLY 82 H -0.22 -0.19 -0.36 -0.55 8.43 7.11 3m99A1 GLY 82 HA2 -0.07 0.21 0.31 -0.51 4.01 3.95 3m99A1 GLY 82 HA3 -0.03 0.06 0.36 -0.51 4.01 3.89 3m99A1 HIS 83 H -0.10 0.17 0.13 -0.55 8.41 8.07 3m99A1 HIS 83 HA -0.05 0.15 0.92 -0.75 4.63 4.89 3m99A1 HIS 83 HB2 -0.17 0.05 0.01 -0.04 3.26 3.11 3m99A1 HIS 83 HB3 0.13 -0.13 -0.03 -0.04 3.20 3.13 3m99A1 HIS 83 HD2 -0.09 0.28 -0.74 -0.04 6.97 6.37 3m99A1 HIS 83 HE1 0.05 0.00 -0.09 -0.04 7.75 7.67 3m99A1 ILE 84 H -0.21 0.18 0.14 -0.55 8.25 7.81 3m99A1 ILE 84 HA 0.04 0.28 0.74 -0.75 4.18 4.48 3m99A1 ILE 84 HB -0.41 -0.26 0.17 -0.04 1.89 1.34 3m99A1 ILE 84 HG12 -0.54 0.06 0.08 -0.04 1.49 1.05 3m99A1 ILE 84 HG13 -2.04 -0.01 -0.08 -0.04 1.21 -0.96 3m99A1 ILE 84 HG23 -0.14 0.05 -0.19 -0.04 0.93 0.61 3m99A1 ILE 84 HD13 -0.31 0.00 -0.01 -0.04 0.88 0.52 3m99A1 PHE 85 H 0.20 0.10 -0.07 -0.55 8.34 8.02 3m99A1 PHE 85 HA 0.22 0.46 1.20 -0.75 4.62 5.75 3m99A1 PHE 85 HB2 0.13 -0.06 0.15 -0.04 3.15 3.33 3m99A1 PHE 85 HB3 0.12 0.10 -0.01 -0.04 3.06 3.23 3m99A1 PHE 85 HD2 0.03 0.12 -0.02 -0.04 7.28 7.37 3m99A1 PHE 85 HE2 -0.03 -0.01 -0.04 -0.04 7.38 7.27 3m99A1 PHE 85 HZ 0.03 -0.10 -0.20 -0.04 7.32 7.01 3m99A1 GLY 86 H 0.39 0.46 0.24 -0.55 8.43 8.97 3m99A1 GLY 86 HA2 0.26 0.33 0.76 -0.51 4.01 4.85 3m99A1 GLY 86 HA3 -0.20 -0.05 0.16 -0.51 4.01 3.42 3m99A1 ILE 87 H 0.21 0.43 0.22 -0.55 8.25 8.56 3m99A1 ILE 87 HA 0.23 0.28 1.04 -0.75 4.18 4.98 3m99A1 ILE 87 HB 0.13 0.10 0.06 -0.04 1.89 2.13 3m99A1 ILE 87 HG12 0.11 0.05 -0.38 -0.04 1.49 1.23 3m99A1 ILE 87 HG13 0.15 -0.09 -0.28 -0.04 1.21 0.94 3m99A1 ILE 87 HG23 0.06 -0.03 -0.31 -0.04 0.93 0.61 3m99A1 ILE 87 HD13 0.08 0.02 -0.06 -0.04 0.88 0.88 3m99A1 ASN 88 H 0.16 0.67 0.20 -0.55 8.53 9.01 3m99A1 ASN 88 HA -0.50 0.15 0.51 -0.75 4.76 4.17 3m99A1 ASN 88 HB2 0.07 0.07 0.07 -0.04 2.88 3.05 3m99A1 ASN 88 HB3 -0.03 -0.15 0.17 -0.04 2.79 2.74 3m99A1 ASN 88 HD21 -0.39 -0.03 0.06 -0.04 7.03 6.63 3m99A1 ASN 88 HD22 -0.94 0.13 0.02 -0.04 7.74 6.91 3m99A1 SER 89 H -0.30 0.51 0.41 -0.55 8.46 8.54 3m99A1 SER 89 HA -0.07 0.13 0.32 -0.75 4.49 4.12 3m99A1 SER 89 HB2 -0.11 0.14 0.17 -0.04 3.95 4.11 3m99A1 SER 89 HB3 -0.12 -0.21 0.18 -0.04 3.93 3.73 3m99A1 ASN 90 H -0.16 -0.09 -0.22 -0.55 8.53 7.52 3m99A1 ASN 90 HA -0.09 0.25 0.60 -0.75 4.76 4.76 3m99A1 ASN 90 HB2 -0.13 -0.10 0.02 -0.04 2.88 2.62 3m99A1 ASN 90 HB3 -0.09 0.07 0.05 -0.04 2.79 2.77 3m99A1 ASN 90 HD21 -0.09 0.03 0.00 -0.04 7.03 6.93 3m99A1 ASN 90 HD22 -0.15 -0.07 0.03 -0.04 7.74 7.50 3m99A1 ASN 91 H -0.09 0.08 -0.21 -0.55 8.53 7.76 3m99A1 ASN 91 HA -0.07 0.29 0.82 -0.75 4.76 5.05 3m99A1 ASN 91 HB2 -0.10 0.03 0.04 -0.04 2.88 2.81 3m99A1 ASN 91 HB3 -0.10 0.12 -0.22 -0.04 2.79 2.55 3m99A1 ASN 91 HD21 -0.21 -0.06 -0.07 -0.04 7.03 6.65 3m99A1 ASN 91 HD22 -0.16 0.10 -0.15 -0.04 7.74 7.50 3m99A1 GLY 92 H -0.04 0.52 0.15 -0.55 8.43 8.52 3m99A1 GLY 92 HA2 0.02 0.05 0.22 -0.51 4.01 3.79 3m99A1 GLY 92 HA3 0.00 0.13 0.41 -0.51 4.01 4.04 3m99A1 LEU 93 H 0.01 -0.04 -0.20 -0.55 8.37 7.59 3m99A1 LEU 93 HA 0.06 0.22 0.70 -0.75 4.35 4.57 3m99A1 LEU 93 HB2 -0.04 -0.12 0.02 -0.04 1.64 1.46 3m99A1 LEU 93 HB3 0.05 -0.00 -0.05 -0.04 1.64 1.59 3m99A1 LEU 93 HG -0.10 0.10 -0.20 -0.04 1.64 1.39 3m99A1 LEU 93 HD13 -0.40 -0.02 -0.06 -0.04 0.93 0.41 3m99A1 LEU 93 HD23 -0.07 0.03 -0.06 -0.04 0.89 0.75 3m99A1 LEU 94 H 0.14 0.23 0.18 -0.55 8.37 8.38 3m99A1 LEU 94 HA 0.20 0.19 0.70 -0.75 4.35 4.69 3m99A1 LEU 94 HB2 0.06 0.09 0.10 -0.04 1.64 1.85 3m99A1 LEU 94 HB3 0.05 -0.03 0.18 -0.04 1.64 1.79 3m99A1 LEU 94 HG 0.03 -0.07 -0.23 -0.04 1.64 1.32 3m99A1 LEU 94 HD13 0.16 0.06 -0.11 -0.04 0.93 1.01 3m99A1 LEU 94 HD23 -0.13 -0.00 -0.03 -0.04 0.89 0.68 3m99A1 PHE 95 H 0.29 0.94 0.42 -0.55 8.34 9.44 3m99A1 PHE 95 HA -0.24 0.14 0.98 -0.75 4.62 4.76 3m99A1 PHE 95 HB2 -0.22 -0.01 -0.11 -0.04 3.15 2.77 3m99A1 PHE 95 HB3 -0.41 -0.09 0.01 -0.04 3.06 2.53 3m99A1 PHE 95 HD2 -2.18 -0.08 -0.36 -0.04 7.28 4.63 3m99A1 PHE 95 HE2 -0.67 -0.02 -0.24 -0.04 7.38 6.41 3m99A1 PHE 95 HZ -0.10 0.13 -0.36 -0.04 7.32 6.95 3m99A1 CYS 96 H -0.69 0.54 0.25 -0.55 8.50 8.06 3m99A1 CYS 96 HA 0.08 0.22 0.89 -0.75 4.58 5.02 3m99A1 CYS 96 HB2 -0.08 0.10 0.09 -0.04 2.97 3.04 3m99A1 CYS 96 HB3 -0.32 -0.05 0.26 -0.04 2.97 2.81 3m99A1 PHE 97 H 0.07 0.88 0.35 -0.55 8.34 9.09 3m99A1 PHE 97 HA 0.01 0.12 0.49 -0.75 4.62 4.48 3m99A1 PHE 97 HB2 0.03 0.03 0.11 -0.04 3.15 3.28 3m99A1 PHE 97 HB3 0.05 0.04 0.07 -0.04 3.06 3.17 3m99A1 PHE 97 HD2 0.10 0.07 -0.16 -0.04 7.28 7.26 3m99A1 PHE 97 HE2 -0.57 -0.05 -0.14 -0.04 7.38 6.58 3m99A1 PHE 97 HZ -1.54 0.01 -0.17 -0.04 7.32 5.57 3m99A1 LYS 98 H -0.26 -0.04 -0.15 -0.55 8.42 7.41 3m99A1 LYS 98 HA -0.07 0.26 0.82 -0.75 4.32 4.58 3m99A1 LYS 98 HB2 -0.78 -0.14 0.12 -0.04 1.87 1.03 3m99A1 LYS 98 HB3 -0.20 0.05 -0.03 -0.04 1.79 1.57 3m99A1 LYS 98 HG2 -0.06 0.10 0.02 -0.04 1.46 1.48 3m99A1 LYS 98 HG3 -0.17 -0.03 -0.06 -0.04 1.46 1.17 3m99A1 LYS 98 HD2 -0.10 -0.08 -0.00 -0.04 1.69 1.47 3m99A1 LYS 98 HD3 0.20 0.01 -0.01 -0.04 1.68 1.84 3m99A1 LYS 98 HE2 0.01 0.05 -0.01 -0.04 2.99 2.99 3m99A1 LYS 98 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.89 3m99A1 CYS 99 H -0.31 -0.04 0.01 -0.55 8.50 7.61 3m99A1 CYS 99 HA -0.02 0.08 0.46 -0.75 4.58 4.34 3m99A1 CYS 99 HB2 -0.22 0.02 0.11 -0.04 2.97 2.83 3m99A1 CYS 99 HB3 -0.08 0.08 0.04 -0.04 2.97 2.96 3m99A1 GLU 100 H -0.32 0.23 -0.29 -0.55 8.60 7.67 3m99A1 GLU 100 HA -0.13 -0.01 0.22 -0.75 4.29 3.62 3m99A1 GLU 100 HB2 -0.01 0.11 -0.58 -0.04 2.09 1.56 3m99A1 GLU 100 HB3 0.02 0.06 0.31 -0.04 1.99 2.33 3m99A1 GLU 100 HG2 0.17 -0.06 0.08 -0.04 2.34 2.49 3m99A1 GLU 100 HG3 0.09 0.00 -0.01 -0.04 2.34 2.38 3m99A1 ASP 101 H -0.69 0.19 0.06 -0.55 8.40 7.42 3m99A1 ASP 101 HA -0.02 0.13 0.61 -0.75 4.63 4.60 3m99A1 ASP 101 HB2 -0.05 0.12 -0.31 -0.04 2.71 2.43 3m99A1 ASP 101 HB3 -0.11 -0.00 -0.08 -0.04 2.70 2.46 3m99A1 TYR 102 H 0.18 0.13 0.12 -0.55 8.29 8.17 3m99A1 TYR 102 HA -0.02 0.15 0.76 -0.75 4.56 4.71 3m99A1 TYR 102 HB2 0.05 -0.01 0.06 -0.04 3.06 3.13 3m99A1 TYR 102 HB3 0.05 0.03 -0.02 -0.04 2.98 3.00 3m99A1 TYR 102 HD2 0.15 0.04 -0.21 -0.04 7.15 7.08 3m99A1 TYR 102 HE2 0.04 0.02 -0.13 -0.04 6.85 6.74 3m99A1 ILE 103 H 0.15 0.54 0.19 -0.55 8.25 8.59 3m99A1 ILE 103 HA 0.00 0.15 0.85 -0.75 4.18 4.43 3m99A1 ILE 103 HB -0.01 0.02 0.21 -0.04 1.89 2.07 3m99A1 ILE 103 HG12 -0.06 0.03 -0.10 -0.04 1.49 1.32 3m99A1 ILE 103 HG13 -0.07 -0.03 -0.26 -0.04 1.21 0.81 3m99A1 ILE 103 HG23 -0.08 0.01 -0.05 -0.04 0.93 0.77 3m99A1 ILE 103 HD13 -0.08 -0.03 -0.09 -0.04 0.88 0.65 3m99A1 GLY 104 H 0.04 0.18 -0.17 -0.55 8.43 7.94 3m99A1 GLY 104 HA2 0.02 0.19 0.65 -0.51 4.01 4.36 3m99A1 GLY 104 HA3 0.03 0.01 0.32 -0.51 4.01 3.86 3m99A1 ASN 105 H 0.02 0.12 0.04 -0.55 8.53 8.17 3m99A1 ASN 105 HA 0.03 0.05 0.27 -0.75 4.76 4.35 3m99A1 ASN 105 HB2 0.02 0.06 -0.08 -0.04 2.88 2.84 3m99A1 ASN 105 HB3 0.02 0.03 0.09 -0.04 2.79 2.90 3m99A1 ASN 105 HD21 0.00 -0.02 -0.30 -0.04 7.03 6.67 3m99A1 ASN 105 HD22 0.01 0.10 -0.21 -0.04 7.74 7.59 3m99A1 ILE 106 H 0.00 0.13 -0.43 -0.55 8.25 7.39 3m99A1 ILE 106 HA 0.04 0.05 0.64 -0.75 4.18 4.15 3m99A1 ILE 106 HB -0.03 0.06 0.15 -0.04 1.89 2.03 3m99A1 ILE 106 HG12 -0.04 -0.03 -0.11 -0.04 1.49 1.28 3m99A1 ILE 106 HG13 -0.12 -0.03 -0.03 -0.04 1.21 0.99 3m99A1 ILE 106 HG23 0.03 -0.07 -0.04 -0.04 0.93 0.81 3m99A1 ILE 106 HD13 -0.02 0.03 -0.08 -0.04 0.88 0.77 3m99A1 ASP 107 H 0.10 0.24 0.24 -0.55 8.40 8.43 3m99A1 ASP 107 HA 0.08 0.11 0.33 -0.75 4.63 4.39 3m99A1 ASP 107 HB2 0.42 -0.04 0.12 -0.04 2.71 3.17 3m99A1 ASP 107 HB3 0.52 0.04 -0.01 -0.04 2.70 3.20 3m99A1 LEU 108 H -0.16 0.07 -0.16 -0.55 8.37 7.57 3m99A1 LEU 108 HA -1.65 0.11 0.22 -0.75 4.35 2.28 3m99A1 LEU 108 HB2 -0.40 -0.02 0.06 -0.04 1.64 1.25 3m99A1 LEU 108 HB3 -0.30 0.02 -0.08 -0.04 1.64 1.23 3m99A1 LEU 108 HG -2.27 0.01 -0.03 -0.04 1.64 -0.69 3m99A1 LEU 108 HD13 -0.41 -0.00 -0.04 -0.04 0.93 0.44 3m99A1 LEU 108 HD23 -0.75 0.00 -0.08 -0.04 0.89 0.02 3m99A1 ILE 109 H -0.11 0.07 -0.26 -0.55 8.25 7.40 3m99A1 ILE 109 HA -0.08 0.03 0.42 -0.75 4.18 3.79 3m99A1 ILE 109 HB -0.03 0.19 0.13 -0.04 1.89 2.13 3m99A1 ILE 109 HG12 0.07 -0.00 -0.00 -0.04 1.49 1.51 3m99A1 ILE 109 HG13 0.06 -0.09 0.01 -0.04 1.21 1.15 3m99A1 ILE 109 HG23 -0.01 0.00 -0.03 -0.04 0.93 0.85 3m99A1 ILE 109 HD13 -0.12 -0.01 0.01 -0.04 0.88 0.73 3m99A1 ASN 110 H -0.06 0.37 -0.19 -0.55 8.53 8.11 3m99A1 ASN 110 HA -0.01 0.06 0.56 -0.75 4.76 4.61 3m99A1 ASN 110 HB2 0.01 0.04 0.14 -0.04 2.88 3.03 3m99A1 ASN 110 HB3 0.02 -0.02 -0.02 -0.04 2.79 2.72 3m99A1 ASN 110 HD21 0.02 -0.16 -0.23 -0.04 7.03 6.62 3m99A1 ASN 110 HD22 0.03 -0.03 -0.18 -0.04 7.74 7.52 3m99A1 ASP 111 H -0.11 0.84 -0.03 -0.55 8.40 8.56 3m99A1 ASP 111 HA 0.04 0.14 0.70 -0.75 4.63 4.76 3m99A1 ASP 111 HB2 0.11 -0.01 0.06 -0.04 2.71 2.83 3m99A1 ASP 111 HB3 0.29 -0.05 0.14 -0.04 2.70 3.04 3m99A1 ALA 112 H -0.07 0.37 -0.75 -0.55 8.40 7.40 3m99A1 ALA 112 HA -0.17 0.06 0.34 -0.75 4.34 3.81 3m99A1 ALA 112 HB3 -0.04 0.02 0.12 -0.04 1.41 1.46 3m99A1 ILE 113 H 0.02 0.13 -0.49 -0.55 8.25 7.36 3m99A1 ILE 113 HA 0.05 0.11 0.49 -0.75 4.18 4.07 3m99A1 ILE 113 HB 0.05 0.02 -0.03 -0.04 1.89 1.89 3m99A1 ILE 113 HG12 0.05 -0.00 -0.02 -0.04 1.49 1.48 3m99A1 ILE 113 HG13 0.03 -0.03 -0.00 -0.04 1.21 1.17 3m99A1 ILE 113 HG23 0.06 0.01 0.06 -0.04 0.93 1.01 3m99A1 ILE 113 HD13 0.04 0.01 -0.01 -0.04 0.88 0.89 3m99A1 LEU 114 H 0.10 0.64 -0.17 -0.55 8.37 8.39 3m99A1 LEU 114 HA 0.23 0.23 0.80 -0.75 4.35 4.85 3m99A1 LEU 114 HB2 0.52 0.09 0.03 -0.04 1.64 2.24 3m99A1 LEU 114 HB3 0.38 -0.12 0.03 -0.04 1.64 1.89 3m99A1 LEU 114 HG 0.17 -0.02 -0.08 -0.04 1.64 1.67 3m99A1 LEU 114 HD13 0.17 -0.01 -0.05 -0.04 0.93 1.00 3m99A1 LEU 114 HD23 0.05 0.04 -0.14 -0.04 0.89 0.80 3m99A1 ALA 115 H 0.04 0.42 -0.29 -0.55 8.40 8.02 3m99A1 ALA 115 HA 0.04 -0.15 0.53 -0.75 4.34 4.00 3m99A1 ALA 115 HB3 -0.08 0.03 0.11 -0.04 1.41 1.42 3m99A1 LYS 116 H 0.03 0.04 0.20 -0.55 8.42 8.13 3m99A1 LYS 116 HA -0.07 -0.04 0.34 -0.75 4.32 3.79 3m99A1 LYS 116 HB2 -0.07 0.42 -0.05 -0.04 1.87 2.13 3m99A1 LYS 116 HB3 -0.21 -0.01 0.22 -0.04 1.79 1.75 3m99A1 LYS 116 HG2 -0.08 -0.01 0.03 -0.04 1.46 1.35 3m99A1 LYS 116 HG3 -0.06 -0.12 -0.08 -0.04 1.46 1.15 3m99A1 LYS 116 HD2 -0.06 0.04 -0.05 -0.04 1.69 1.58 3m99A1 LYS 116 HD3 -0.05 0.00 -0.04 -0.04 1.68 1.55 3m99A1 LYS 116 HE2 -0.05 -0.08 -0.17 -0.04 2.99 2.64 3m99A1 LYS 116 HE3 -0.02 0.10 -0.40 -0.04 2.99 2.63 3m99A1 TYR 117 H 0.20 -0.34 -0.08 -0.55 8.29 7.52 3m99A1 TYR 117 HA 0.04 0.06 0.39 -0.75 4.56 4.30 3m99A1 TYR 117 HB2 0.10 0.20 -0.08 -0.04 3.06 3.24 3m99A1 TYR 117 HB3 0.05 -0.07 0.01 -0.04 2.98 2.93 3m99A1 TYR 117 HD2 0.03 0.00 -0.05 -0.04 7.15 7.09 3m99A1 TYR 117 HE2 0.01 -0.03 0.01 -0.04 6.85 6.80 3m99A1 TRP 118 H 0.35 -0.23 0.25 -0.55 7.97 7.79 3m99A1 TRP 118 HA 0.04 0.13 0.21 -0.75 4.62 4.25 3m99A1 TRP 118 HB2 0.01 0.07 0.06 -0.04 3.23 3.32 3m99A1 TRP 118 HB3 -0.01 -0.05 0.06 -0.04 3.23 3.18 3m99A1 TRP 118 HD1 -0.01 0.01 -0.10 -0.04 7.22 7.08 3m99A1 TRP 118 HE1 0.02 -0.00 -0.03 -0.04 10.20 10.14 3m99A1 TRP 118 HE3 0.03 0.07 -0.14 -0.04 7.59 7.50 3m99A1 TRP 118 HZ2 0.02 -0.07 -0.11 -0.04 7.44 7.25 3m99A1 TRP 118 HZ3 0.01 0.07 -0.07 -0.04 7.13 7.11 3m99A1 TRP 118 HH2 0.02 0.03 -0.18 -0.04 7.19 7.02 3m99A1 ASP 119 H 0.14 0.03 -0.42 -0.55 8.40 7.61 3m99A1 ASP 119 HA 0.00 0.08 0.40 -0.75 4.63 4.35 3m99A1 ASP 119 HB2 0.03 -0.01 0.07 -0.04 2.71 2.77 3m99A1 ASP 119 HB3 0.01 0.07 0.01 -0.04 2.70 2.75 3m99A1 ASP 120 H 0.02 0.17 0.02 -0.55 8.40 8.05 3m99A1 ASP 120 HA -0.04 0.02 0.36 -0.75 4.63 4.22 3m99A1 ASP 120 HB2 -0.01 0.03 0.15 -0.04 2.71 2.84 3m99A1 ASP 120 HB3 0.01 -0.04 0.11 -0.04 2.70 2.73 3m99A1 VAL 121 H -0.09 0.06 -1.13 -0.55 8.24 6.53 3m99A1 VAL 121 HA -0.13 0.20 0.61 -0.75 4.13 4.06 3m99A1 VAL 121 HB -0.27 -0.07 -0.01 -0.04 2.12 1.74 3m99A1 VAL 121 HG13 -0.37 -0.00 -0.23 -0.04 0.97 0.33 3m99A1 VAL 121 HG23 0.02 0.05 -0.16 -0.04 0.95 0.82 3m99A1 CYS 122 H -0.51 0.70 0.15 -0.55 8.50 8.30 3m99A1 CYS 122 HA -0.44 -0.02 0.24 -0.75 4.58 3.60 3m99A1 CYS 122 HB2 -0.30 0.09 0.17 -0.04 2.97 2.90 3m99A1 CYS 122 HB3 -0.21 -0.05 -0.03 -0.04 2.97 2.64 3m99A1 THR 123 H -0.15 0.26 -0.45 -0.55 8.28 7.39 3m99A1 THR 123 HA -0.08 0.02 0.47 -0.75 4.39 4.05 3m99A1 THR 123 HB -0.07 -0.00 0.07 -0.04 4.32 4.28 3m99A1 THR 123 HG23 -0.04 -0.01 -0.11 -0.04 1.22 1.02 3m99A1 LYS 124 H -0.09 0.32 -0.18 -0.55 8.42 7.92 3m99A1 LYS 124 HA -0.06 0.08 0.75 -0.75 4.32 4.33 3m99A1 LYS 124 HB2 -0.06 0.16 0.31 -0.04 1.87 2.24 3m99A1 LYS 124 HB3 -0.05 -0.05 0.14 -0.04 1.79 1.79 3m99A1 LYS 124 HG2 -0.04 -0.02 -0.01 -0.04 1.46 1.35 3m99A1 LYS 124 HG3 -0.04 -0.09 0.01 -0.04 1.46 1.29 3m99A1 LYS 124 HD2 -0.03 0.01 0.08 -0.04 1.69 1.71 3m99A1 LYS 124 HD3 -0.03 0.01 0.06 -0.04 1.68 1.67 3m99A1 LYS 124 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.93 3m99A1 LYS 124 HE3 -0.02 -0.05 0.01 -0.04 2.99 2.90 3m99A1 THR 125 H -0.08 0.45 -0.01 -0.55 8.28 8.09 3m99A1 THR 125 HA -0.08 -0.00 0.31 -0.75 4.39 3.86 3m99A1 THR 125 HB -0.14 0.33 -0.11 -0.04 4.32 4.36 3m99A1 THR 125 HG23 -0.22 -0.05 -0.38 -0.04 1.22 0.53 3m99A1 MET 126 H -0.07 0.21 0.04 -0.55 8.47 8.10 3m99A1 MET 126 HA -0.05 0.03 0.63 -0.75 4.52 4.37 3m99A1 MET 126 HB2 -0.04 0.12 -0.30 -0.04 2.15 1.90 3m99A1 MET 126 HB3 -0.03 -0.05 -0.10 -0.04 2.03 1.81 3m99A1 MET 126 HG2 -0.01 0.32 -0.20 -0.04 2.63 2.70 3m99A1 MET 126 HG3 -0.02 -0.05 0.08 -0.04 2.56 2.53 3m99A1 MET 126 HE3 -0.02 -0.00 -0.01 -0.04 2.10 2.03 3m99A1 VAL 127 H -0.02 0.09 0.13 -0.55 8.24 7.88 3m99A1 VAL 127 HA 0.01 0.09 0.62 -0.75 4.13 4.09 3m99A1 VAL 127 HB 0.01 -0.05 0.17 -0.04 2.12 2.21 3m99A1 VAL 127 HG13 0.02 0.05 -0.06 -0.04 0.97 0.94 3m99A1 VAL 127 HG23 0.04 -0.01 0.05 -0.04 0.95 0.99 3m99A1 PRO 128 HA 0.02 0.13 0.33 -0.51 4.44 4.41 3m99A1 PRO 128 HB2 0.03 -0.09 -0.07 -0.04 2.28 2.11 3m99A1 PRO 128 HB3 0.05 0.13 0.04 -0.04 2.02 2.20 3m99A1 PRO 128 HG2 0.04 0.02 0.09 -0.04 2.03 2.13 3m99A1 PRO 128 HG3 0.03 0.12 0.11 -0.04 2.03 2.26 3m99A1 PRO 128 HD2 0.03 0.02 0.21 -0.04 3.68 3.90 3m99A1 PRO 128 HD3 0.02 0.19 0.28 -0.04 3.65 4.09 3m99A1 SER 129 H 0.01 0.22 0.01 -0.55 8.46 8.16 3m99A1 SER 129 HA 0.01 0.21 0.79 -0.75 4.49 4.75 3m99A1 SER 129 HB2 0.00 -0.04 0.06 -0.04 3.95 3.93 3m99A1 SER 129 HB3 0.00 0.11 0.01 -0.04 3.93 4.02 3m99A1 MET 130 H 0.01 0.32 0.07 -0.55 8.47 8.32 3m99A1 MET 130 HA 0.01 0.06 0.31 -0.75 4.52 4.14 3m99A1 MET 130 HB2 0.01 0.03 0.10 -0.04 2.15 2.25 3m99A1 MET 130 HB3 0.00 -0.04 0.04 -0.04 2.03 1.99 3m99A1 MET 130 HG2 0.00 0.03 -0.20 -0.04 2.63 2.42 3m99A1 MET 130 HG3 0.01 0.01 0.02 -0.04 2.56 2.56 3m99A1 MET 130 HE3 0.00 0.00 -0.03 -0.04 2.10 2.04 3m99A1 GLU 131 H -0.01 0.11 0.21 -0.55 8.60 8.37 3m99A1 GLU 131 HA -0.03 0.02 0.53 -0.75 4.29 4.06 3m99A1 GLU 131 HB2 -0.02 0.06 0.13 -0.04 2.09 2.22 3m99A1 GLU 131 HB3 -0.03 -0.00 0.13 -0.04 1.99 2.05 3m99A1 GLU 131 HG2 -0.01 -0.01 0.12 -0.04 2.34 2.40 3m99A1 GLU 131 HG3 -0.01 0.01 0.07 -0.04 2.34 2.37 3m99A1 ARG 132 H -0.02 0.69 0.01 -0.55 8.46 8.59 3m99A1 ARG 132 HA -0.08 0.19 0.47 -0.75 4.34 4.16 3m99A1 ARG 132 HB2 -0.01 -0.09 -0.01 -0.04 1.90 1.75 3m99A1 ARG 132 HB3 -0.03 0.05 -0.09 -0.04 1.80 1.69 3m99A1 ARG 132 HG2 -0.02 -0.11 -0.04 -0.04 1.67 1.45 3m99A1 ARG 132 HG3 -0.00 0.07 -0.09 -0.04 1.67 1.61 3m99A1 ARG 132 HD2 -0.02 -0.06 -0.10 -0.04 3.22 3.00 3m99A1 ARG 132 HD3 -0.05 0.09 -0.26 -0.04 3.22 2.96 3m99A1 ARG 133 H -0.02 0.36 -0.73 -0.55 8.46 7.53 3m99A1 ARG 133 HA 0.05 0.10 0.12 -0.75 4.34 3.85 3m99A1 ARG 133 HB2 0.04 -0.01 -0.01 -0.04 1.90 1.88 3m99A1 ARG 133 HB3 0.02 -0.11 -0.20 -0.04 1.80 1.47 3m99A1 ARG 133 HG2 0.00 0.14 -0.05 -0.04 1.67 1.72 3m99A1 ARG 133 HG3 0.03 -0.00 -0.35 -0.04 1.67 1.31 3m99A1 ARG 133 HD2 0.03 -0.04 -0.05 -0.04 3.22 3.12 3m99A1 ARG 133 HD3 0.02 -0.06 0.01 -0.04 3.22 3.15 3m99A1 ASP 134 H -0.06 0.14 -0.28 -0.55 8.40 7.65 3m99A1 ASP 134 HA 0.08 0.21 0.84 -0.75 4.63 5.01 3m99A1 ASP 134 HB2 -0.06 -0.01 0.01 -0.04 2.71 2.61 3m99A1 ASP 134 HB3 0.03 0.01 0.09 -0.04 2.70 2.78 3m99A1 GLY 135 H -0.32 0.31 -0.27 -0.55 8.43 7.60 3m99A1 GLY 135 HA2 -0.65 0.45 0.25 -0.51 4.01 3.55 3m99A1 GLY 135 HA3 -1.30 0.01 0.27 -0.51 4.01 2.49 3m99A1 LEU 136 H -0.13 -0.02 -0.34 -0.55 8.37 7.33 3m99A1 LEU 136 HA 0.13 0.13 0.65 -0.75 4.35 4.50 3m99A1 LEU 136 HB2 -0.20 -0.01 0.08 -0.04 1.64 1.48 3m99A1 LEU 136 HB3 -0.29 -0.06 -0.08 -0.04 1.64 1.17 3m99A1 LEU 136 HG -0.17 0.14 -0.21 -0.04 1.64 1.36 3m99A1 LEU 136 HD13 -0.77 -0.02 -0.07 -0.04 0.93 0.03 3m99A1 LEU 136 HD23 -0.56 0.00 -0.11 -0.04 0.89 0.18 3m99A1 SER 137 H 0.21 0.33 0.17 -0.55 8.46 8.62 3m99A1 SER 137 HA -0.02 0.03 0.56 -0.75 4.49 4.31 3m99A1 SER 137 HB2 -0.03 0.10 -0.07 -0.04 3.95 3.90 3m99A1 SER 137 HB3 -0.01 0.05 -0.17 -0.04 3.93 3.76 3m99A1 GLY 138 H 0.01 0.10 0.15 -0.55 8.43 8.14 3m99A1 GLY 138 HA2 0.09 0.18 0.65 -0.51 4.01 4.42 3m99A1 GLY 138 HA3 0.02 0.02 0.27 -0.51 4.01 3.81 3m99A1 LEU 139 H 0.02 0.63 0.14 -0.55 8.37 8.61 3m99A1 LEU 139 HA -0.06 0.17 0.87 -0.75 4.35 4.58 3m99A1 LEU 139 HB2 -0.19 0.03 0.08 -0.04 1.64 1.52 3m99A1 LEU 139 HB3 -0.47 -0.01 -0.01 -0.04 1.64 1.11 3m99A1 LEU 139 HG -0.18 0.10 -0.34 -0.04 1.64 1.18 3m99A1 LEU 139 HD13 -0.48 -0.01 -0.03 -0.04 0.93 0.37 3m99A1 LEU 139 HD23 -0.51 0.01 0.04 -0.04 0.89 0.39 3m99A1 ILE 140 H 0.06 0.17 -0.05 -0.55 8.25 7.89 3m99A1 ILE 140 HA 0.06 -0.07 0.26 -0.75 4.18 3.68 3m99A1 ILE 140 HB 0.12 0.01 -0.03 -0.04 1.89 1.94 3m99A1 ILE 140 HG12 0.06 0.03 -0.02 -0.04 1.49 1.51 3m99A1 ILE 140 HG13 0.05 0.02 -0.03 -0.04 1.21 1.21 3m99A1 ILE 140 HG23 0.07 0.01 -0.15 -0.04 0.93 0.82 3m99A1 ILE 140 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.84 3m99A1 ASN 141 H 0.08 0.07 0.17 -0.55 8.53 8.30 3m99A1 ASN 141 HA 0.14 0.14 0.82 -0.75 4.76 5.10 3m99A1 ASN 141 HB2 0.11 0.06 0.15 -0.04 2.88 3.16 3m99A1 ASN 141 HB3 0.08 0.04 0.18 -0.04 2.79 3.05 3m99A1 ASN 141 HD21 0.16 -0.07 0.12 -0.04 7.03 7.20 3m99A1 ASN 141 HD22 0.18 0.14 0.08 -0.04 7.74 8.10 3m99A1 MET 142 H 0.11 0.09 0.06 -0.55 8.47 8.19 3m99A1 MET 142 HA 0.05 0.26 0.89 -0.75 4.52 4.96 3m99A1 MET 142 HB2 -0.00 0.02 0.03 -0.04 2.15 2.15 3m99A1 MET 142 HB3 -0.00 0.05 0.12 -0.04 2.03 2.16 3m99A1 MET 142 HG2 0.05 0.03 -0.29 -0.04 2.63 2.39 3m99A1 MET 142 HG3 0.13 0.05 -0.47 -0.04 2.56 2.23 3m99A1 MET 142 HE3 0.10 -0.01 -0.11 -0.04 2.10 2.05 3m99A1 GLY 143 H 0.08 -0.10 -0.10 -0.55 8.43 7.76 3m99A1 GLY 143 HA2 0.05 0.03 0.27 -0.51 4.01 3.85 3m99A1 GLY 143 HA3 0.05 0.32 0.91 -0.51 4.01 4.78 3m99A1 SER 144 H 0.10 0.07 0.15 -0.55 8.46 8.23 3m99A1 SER 144 HA 0.16 -0.02 0.41 -0.75 4.49 4.29 3m99A1 SER 144 HB2 0.08 -0.03 -0.00 -0.04 3.95 3.96 3m99A1 SER 144 HB3 0.11 0.24 0.30 -0.04 3.93 4.54 3m99A1 THR 145 H 0.14 -0.06 -0.09 -0.55 8.28 7.73 3m99A1 THR 145 HA 0.10 0.36 0.81 -0.75 4.39 4.90 3m99A1 THR 145 HB 0.10 0.03 0.17 -0.04 4.32 4.57 3m99A1 THR 145 HG23 0.03 0.05 -0.29 -0.04 1.22 0.96 3m99A1 CYS 146 H 0.22 0.17 -0.19 -0.55 8.50 8.15 3m99A1 CYS 146 HA 0.07 0.14 0.62 -0.75 4.58 4.65 3m99A1 CYS 146 HB2 0.04 0.30 0.24 -0.04 2.97 3.51 3m99A1 CYS 146 HB3 0.13 -0.02 0.16 -0.04 2.97 3.20 3m99A1 PHE 147 H 0.41 0.21 -0.27 -0.55 8.34 8.14 3m99A1 PHE 147 HA -0.17 0.08 0.44 -0.75 4.62 4.21 3m99A1 PHE 147 HB2 -0.04 -0.01 -0.19 -0.04 3.15 2.87 3m99A1 PHE 147 HB3 0.28 0.06 -0.08 -0.04 3.06 3.28 3m99A1 PHE 147 HD2 0.03 -0.01 -0.10 -0.04 7.28 7.16 3m99A1 PHE 147 HE2 -0.07 0.04 -0.05 -0.04 7.38 7.26 3m99A1 PHE 147 HZ -0.15 0.01 -0.08 -0.04 7.32 7.06 3m99A1 MET 148 H -0.50 0.09 -0.61 -0.55 8.47 6.90 3m99A1 MET 148 HA -0.43 0.19 0.78 -0.75 4.52 4.30 3m99A1 MET 148 HB2 -0.39 0.06 0.09 -0.04 2.15 1.86 3m99A1 MET 148 HB3 -0.87 0.02 -0.03 -0.04 2.03 1.11 3m99A1 MET 148 HG2 -2.57 0.05 -0.13 -0.04 2.63 -0.06 3m99A1 MET 148 HG3 -2.63 -0.11 -0.20 -0.04 2.56 -0.41 3m99A1 MET 148 HE3 -0.25 0.00 -0.07 -0.04 2.10 1.74 3m99A1 SER 149 H -0.10 0.53 0.18 -0.55 8.46 8.53 3m99A1 SER 149 HA -0.24 0.03 0.40 -0.75 4.49 3.93 3m99A1 SER 149 HB2 -0.05 0.06 0.14 -0.04 3.95 4.06 3m99A1 SER 149 HB3 -0.01 -0.10 0.24 -0.04 3.93 4.02 3m99A1 SER 150 H 0.01 0.47 -0.17 -0.55 8.46 8.23 3m99A1 SER 150 HA 0.00 0.10 0.36 -0.75 4.49 4.20 3m99A1 SER 150 HB2 0.12 -0.06 -0.27 -0.04 3.95 3.70 3m99A1 SER 150 HB3 0.10 0.16 -0.01 -0.04 3.93 4.14 3m99A1 ILE 151 H 0.07 0.22 -0.64 -0.55 8.25 7.34 3m99A1 ILE 151 HA 0.06 0.08 0.53 -0.75 4.18 4.11 3m99A1 ILE 151 HB 0.37 0.12 0.06 -0.04 1.89 2.41 3m99A1 ILE 151 HG12 0.10 -0.03 -0.12 -0.04 1.49 1.41 3m99A1 ILE 151 HG13 0.30 0.08 -0.01 -0.04 1.21 1.54 3m99A1 ILE 151 HG23 0.40 -0.02 -0.24 -0.04 0.93 1.03 3m99A1 ILE 151 HD13 0.13 -0.02 -0.10 -0.04 0.88 0.86 3m99A1 LEU 152 H 0.10 0.70 -0.00 -0.55 8.37 8.61 3m99A1 LEU 152 HA 0.02 -0.01 0.45 -0.75 4.35 4.06 3m99A1 LEU 152 HB2 -0.09 0.12 0.09 -0.04 1.64 1.72 3m99A1 LEU 152 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.51 3m99A1 LEU 152 HG 0.26 0.21 -0.12 -0.04 1.64 1.95 3m99A1 LEU 152 HD13 0.17 -0.01 -0.10 -0.04 0.93 0.95 3m99A1 LEU 152 HD23 0.17 -0.02 -0.07 -0.04 0.89 0.93 3m99A1 GLN 153 H -0.13 0.52 -0.18 -0.55 8.47 8.14 3m99A1 GLN 153 HA -0.16 0.07 0.26 -0.75 4.36 3.76 3m99A1 GLN 153 HB2 -0.34 0.07 -0.01 -0.04 2.15 1.84 3m99A1 GLN 153 HB3 -0.98 -0.00 -0.09 -0.04 2.02 0.90 3m99A1 GLN 153 HG2 -0.22 0.10 0.04 -0.04 2.40 2.29 3m99A1 GLN 153 HG3 -0.34 -0.03 -0.02 -0.04 2.39 1.96 3m99A1 GLN 153 HE21 0.10 0.33 0.00 -0.04 6.97 7.36 3m99A1 GLN 153 HE22 0.06 -0.13 -0.03 -0.04 7.69 7.55 3m99A1 CYS 154 H -0.14 0.24 -0.59 -0.55 8.50 7.46 3m99A1 CYS 154 HA -0.21 0.08 0.32 -0.75 4.58 4.02 3m99A1 CYS 154 HB2 -0.34 0.16 0.07 -0.04 2.97 2.81 3m99A1 CYS 154 HB3 -1.10 -0.07 -0.10 -0.04 2.97 1.66 3m99A1 LEU 155 H -0.06 0.36 -0.28 -0.55 8.37 7.84 3m99A1 LEU 155 HA 0.08 0.01 0.51 -0.75 4.35 4.20 3m99A1 LEU 155 HB2 0.19 0.03 0.07 -0.04 1.64 1.89 3m99A1 LEU 155 HB3 -0.11 0.09 0.19 -0.04 1.64 1.77 3m99A1 LEU 155 HG -0.37 -0.04 -0.03 -0.04 1.64 1.15 3m99A1 LEU 155 HD13 -1.14 -0.00 -0.18 -0.04 0.93 -0.43 3m99A1 LEU 155 HD23 -0.16 -0.02 0.01 -0.04 0.89 0.67 3m99A1 ILE 156 H -0.06 0.93 0.09 -0.55 8.25 8.66 3m99A1 ILE 156 HA 0.12 -0.04 0.28 -0.75 4.18 3.79 3m99A1 ILE 156 HB -0.05 0.06 -0.05 -0.04 1.89 1.81 3m99A1 ILE 156 HG12 0.03 0.02 -0.16 -0.04 1.49 1.34 3m99A1 ILE 156 HG13 0.14 0.01 0.00 -0.04 1.21 1.33 3m99A1 ILE 156 HG23 -0.20 0.05 -0.20 -0.04 0.93 0.54 3m99A1 ILE 156 HD13 0.10 -0.04 -0.08 -0.04 0.88 0.82 3m99A1 HIS 157 H 0.07 0.15 -1.00 -0.55 8.41 7.09 3m99A1 HIS 157 HA 0.12 0.19 0.79 -0.75 4.63 4.98 3m99A1 HIS 157 HB2 -0.06 0.10 0.01 -0.04 3.26 3.27 3m99A1 HIS 157 HB3 0.03 -0.05 0.12 -0.04 3.20 3.26 3m99A1 HIS 157 HD2 0.09 -0.07 -0.03 -0.04 6.97 6.92 3m99A1 HIS 157 HE1 -0.03 -0.03 0.02 -0.04 7.75 7.68 3m99A1 ASN 158 H 0.15 0.52 -0.20 -0.55 8.53 8.46 3m99A1 ASN 158 HA 0.14 0.20 0.77 -0.75 4.76 5.11 3m99A1 ASN 158 HB2 0.16 0.25 0.25 -0.04 2.88 3.49 3m99A1 ASN 158 HB3 0.31 -0.18 0.21 -0.04 2.79 3.09 3m99A1 ASN 158 HD21 0.30 -0.06 -0.04 -0.04 7.03 7.18 3m99A1 ASN 158 HD22 0.13 0.16 0.01 -0.04 7.74 7.99 3m99A1 PRO 159 HA -0.01 0.10 0.30 -0.51 4.44 4.32 3m99A1 PRO 159 HB2 -0.17 -0.04 0.10 -0.04 2.28 2.12 3m99A1 PRO 159 HB3 -0.11 0.07 0.07 -0.04 2.02 2.00 3m99A1 PRO 159 HG2 0.08 0.05 0.11 -0.04 2.03 2.23 3m99A1 PRO 159 HG3 0.03 0.11 0.12 -0.04 2.03 2.25 3m99A1 PRO 159 HD2 0.20 0.03 0.22 -0.04 3.68 4.09 3m99A1 PRO 159 HD3 0.11 0.42 0.37 -0.04 3.65 4.51 3m99A1 TYR 160 H 0.28 0.14 -0.08 -0.55 8.29 8.08 3m99A1 TYR 160 HA 0.01 0.12 0.50 -0.75 4.56 4.43 3m99A1 TYR 160 HB2 -0.01 -0.03 0.03 -0.04 3.06 3.01 3m99A1 TYR 160 HB3 -0.05 0.02 -0.02 -0.04 2.98 2.88 3m99A1 TYR 160 HD2 -0.01 -0.02 0.02 -0.04 7.15 7.09 3m99A1 TYR 160 HE2 -0.01 0.04 -0.00 -0.04 6.85 6.84 3m99A1 PHE 161 H 0.36 0.15 -0.26 -0.55 8.34 8.03 3m99A1 PHE 161 HA 0.14 0.00 0.39 -0.75 4.62 4.39 3m99A1 PHE 161 HB2 0.21 -0.07 0.04 -0.04 3.15 3.28 3m99A1 PHE 161 HB3 0.14 0.29 0.10 -0.04 3.06 3.55 3m99A1 PHE 161 HD2 0.06 0.06 -0.19 -0.04 7.28 7.18 3m99A1 PHE 161 HE2 0.04 0.00 -0.11 -0.04 7.38 7.27 3m99A1 PHE 161 HZ 0.03 -0.04 -0.12 -0.04 7.32 7.14 3m99A1 ILE 162 H 0.14 0.73 -0.07 -0.55 8.25 8.49 3m99A1 ILE 162 HA -0.13 0.00 0.40 -0.75 4.18 3.71 3m99A1 ILE 162 HB -0.07 0.05 -0.01 -0.04 1.89 1.81 3m99A1 ILE 162 HG12 0.10 0.24 -0.15 -0.04 1.49 1.64 3m99A1 ILE 162 HG13 0.01 -0.01 -0.23 -0.04 1.21 0.95 3m99A1 ILE 162 HG23 -0.36 -0.01 -0.11 -0.04 0.93 0.42 3m99A1 ILE 162 HD13 -0.04 0.16 -0.06 -0.04 0.88 0.90 3m99A1 ARG 163 H -0.06 0.50 -0.21 -0.55 8.46 8.13 3m99A1 ARG 163 HA -0.11 0.03 0.35 -0.75 4.34 3.86 3m99A1 ARG 163 HB2 -0.10 0.09 0.13 -0.04 1.90 1.97 3m99A1 ARG 163 HB3 -0.05 0.06 0.13 -0.04 1.80 1.91 3m99A1 ARG 163 HG2 -0.04 -0.02 -0.14 -0.04 1.67 1.42 3m99A1 ARG 163 HG3 -0.07 -0.02 0.02 -0.04 1.67 1.56 3m99A1 ARG 163 HD2 -0.07 -0.00 -0.02 -0.04 3.22 3.09 3m99A1 ARG 163 HD3 -0.12 0.01 -0.02 -0.04 3.22 3.05 3m99A1 HIS 164 H -0.02 0.50 -0.21 -0.55 8.41 8.13 3m99A1 HIS 164 HA -0.10 0.02 0.35 -0.75 4.63 4.15 3m99A1 HIS 164 HB2 -0.07 0.02 0.10 -0.04 3.26 3.28 3m99A1 HIS 164 HB3 -0.31 0.10 0.19 -0.04 3.20 3.13 3m99A1 HIS 164 HD2 -0.32 0.03 -0.12 -0.04 6.97 6.51 3m99A1 HIS 164 HE1 0.07 0.06 -0.09 -0.04 7.75 7.75 3m99A1 SER 165 H -0.45 0.71 -0.04 -0.55 8.46 8.13 3m99A1 SER 165 HA -0.36 -0.11 0.39 -0.75 4.49 3.66 3m99A1 SER 165 HB2 -0.58 -0.05 0.04 -0.04 3.95 3.32 3m99A1 SER 165 HB3 -0.32 0.13 0.13 -0.04 3.93 3.83 3m99A1 MET 166 H -0.22 0.72 -0.07 -0.55 8.47 8.35 3m99A1 MET 166 HA -0.14 0.03 0.40 -0.75 4.52 4.05 3m99A1 MET 166 HB2 -0.17 0.12 0.07 -0.04 2.15 2.14 3m99A1 MET 166 HB3 -0.13 -0.02 0.04 -0.04 2.03 1.87 3m99A1 MET 166 HG2 -0.18 -0.04 -0.02 -0.04 2.63 2.35 3m99A1 MET 166 HG3 -0.26 -0.00 0.02 -0.04 2.56 2.27 3m99A1 MET 166 HE3 -0.16 0.02 -0.10 -0.04 2.10 1.81 3m99A1 SER 167 H -0.17 0.50 -0.30 -0.55 8.46 7.95 3m99A1 SER 167 HA -0.09 0.07 0.54 -0.75 4.49 4.26 3m99A1 SER 167 HB2 -0.14 0.12 0.16 -0.04 3.95 4.05 3m99A1 SER 167 HB3 -0.08 -0.08 0.12 -0.04 3.93 3.84 3m99A1 GLN 168 H -0.15 0.37 -0.73 -0.55 8.47 7.41 3m99A1 GLN 168 HA -0.11 0.02 0.30 -0.75 4.36 3.82 3m99A1 GLN 168 HB2 -0.07 0.16 0.02 -0.04 2.15 2.21 3m99A1 GLN 168 HB3 -0.07 -0.14 0.12 -0.04 2.02 1.90 3m99A1 GLN 168 HG2 -0.09 0.22 -0.29 -0.04 2.40 2.20 3m99A1 GLN 168 HG3 -0.07 -0.04 -0.07 -0.04 2.39 2.18 3m99A1 GLN 168 HE21 -0.10 -0.09 0.01 -0.04 6.97 6.75 3m99A1 GLN 168 HE22 -0.10 0.25 0.09 -0.04 7.69 7.88 3m99A1 ILE 169 H -0.22 0.26 -0.49 -0.55 8.25 7.24 3m99A1 ILE 169 HA -0.06 0.12 0.20 -0.75 4.18 3.69 3m99A1 ILE 169 HB -0.46 -0.08 0.02 -0.04 1.89 1.33 3m99A1 ILE 169 HG12 -0.19 0.10 0.03 -0.04 1.49 1.39 3m99A1 ILE 169 HG13 0.00 -0.05 0.02 -0.04 1.21 1.13 3m99A1 ILE 169 HG23 0.13 -0.01 -0.12 -0.04 0.93 0.89 3m99A1 ILE 169 HD13 -0.03 0.04 -0.03 -0.04 0.88 0.82 3m99A1 HIS 170 H -0.12 0.08 -0.28 -0.55 8.41 7.54 3m99A1 HIS 170 HA 0.03 0.19 0.51 -0.75 4.63 4.60 3m99A1 HIS 170 HB2 0.14 -0.02 -0.04 -0.04 3.26 3.31 3m99A1 HIS 170 HB3 -0.05 -0.01 -0.01 -0.04 3.20 3.09 3m99A1 HIS 170 HD2 0.03 0.04 -0.33 -0.04 6.97 6.66 3m99A1 HIS 170 HE1 0.08 -0.02 -0.06 -0.04 7.75 7.70 3m99A1 SER 171 H 0.01 0.09 -0.18 -0.55 8.46 7.83 3m99A1 SER 171 HA -0.09 -0.02 0.20 -0.75 4.49 3.82 3m99A1 SER 171 HB2 0.05 -0.05 0.07 -0.04 3.95 3.98 3m99A1 SER 171 HB3 -0.02 0.11 0.05 -0.04 3.93 4.02 3m99A1 ASN 172 H -0.08 0.42 -0.49 -0.55 8.53 7.84 3m99A1 ASN 172 HA -0.06 0.01 0.35 -0.75 4.76 4.31 3m99A1 ASN 172 HB2 -0.06 0.14 -0.04 -0.04 2.88 2.88 3m99A1 ASN 172 HB3 -0.05 -0.05 0.03 -0.04 2.79 2.68 3m99A1 ASN 172 HD21 -0.05 -0.02 -0.03 -0.04 7.03 6.89 3m99A1 ASN 172 HD22 -0.04 -0.02 -0.03 -0.04 7.74 7.60 3m99A1 ASN 173 H -0.17 0.42 -0.65 -0.55 8.53 7.59 3m99A1 ASN 173 HA -0.09 0.08 0.39 -0.75 4.76 4.39 3m99A1 ASN 173 HB2 -0.09 -0.04 0.24 -0.04 2.88 2.94 3m99A1 ASN 173 HB3 -0.07 0.05 0.14 -0.04 2.79 2.88 3m99A1 ASN 173 HD21 -0.05 -0.03 -0.10 -0.04 7.03 6.82 3m99A1 ASN 173 HD22 -0.05 0.01 -0.07 -0.04 7.74 7.59 3m99A1 CYS 174 H -0.14 0.32 -0.08 -0.55 8.50 8.05 3m99A1 CYS 174 HA -0.22 0.10 0.70 -0.75 4.58 4.41 3m99A1 CYS 174 HB2 -0.23 0.03 0.04 -0.04 2.97 2.77 3m99A1 CYS 174 HB3 -0.04 0.08 0.19 -0.04 2.97 3.15 3m99A1 LYS 175 H -0.06 0.43 -0.19 -0.55 8.42 8.04 3m99A1 LYS 175 HA -0.03 0.05 0.11 -0.75 4.32 3.70 3m99A1 LYS 175 HB2 -0.03 0.10 0.01 -0.04 1.87 1.92 3m99A1 LYS 175 HB3 -0.01 -0.04 -0.08 -0.04 1.79 1.62 3m99A1 LYS 175 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.39 3m99A1 LYS 175 HG3 -0.03 0.04 0.02 -0.04 1.46 1.45 3m99A1 LYS 175 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.63 3m99A1 LYS 175 HD3 -0.02 0.21 -0.03 -0.04 1.68 1.80 3m99A1 LYS 175 HE2 -0.00 -0.06 -0.08 -0.04 2.99 2.81 3m99A1 LYS 175 HE3 -0.00 -0.05 -0.05 -0.04 2.99 2.84 3m99A1 VAL 176 H 0.03 -0.04 -0.56 -0.55 8.24 7.12 3m99A1 VAL 176 HA 0.03 0.05 0.14 -0.75 4.13 3.60 3m99A1 VAL 176 HB 0.07 -0.03 0.01 -0.04 2.12 2.13 3m99A1 VAL 176 HG13 0.07 -0.02 -0.04 -0.04 0.97 0.94 3m99A1 VAL 176 HG23 0.09 0.00 0.11 -0.04 0.95 1.12 3m99A1 ASP 180 HA 0.13 0.00 0.30 -0.75 4.63 4.31 3m99A1 ASP 180 HB2 0.11 -0.06 -6.75 -0.04 2.71 -4.03 3m99A1 ASP 180 HB3 0.10 -0.07 -0.28 -0.04 2.70 2.41 3m99A1 LYS 181 H 0.13 0.08 -0.10 -0.55 8.42 7.97 3m99A1 LYS 181 HA -0.03 0.23 0.73 -0.75 4.32 4.50 3m99A1 LYS 181 HB2 0.07 -0.02 0.06 -0.04 1.87 1.94 3m99A1 LYS 181 HB3 0.06 0.06 0.09 -0.04 1.79 1.95 3m99A1 LYS 181 HG2 0.08 0.03 -0.10 -0.04 1.46 1.42 3m99A1 LYS 181 HG3 0.09 0.05 -0.62 -0.04 1.46 0.94 3m99A1 LYS 181 HD2 0.09 -0.09 -0.12 -0.04 1.69 1.53 3m99A1 LYS 181 HD3 0.07 0.01 -0.09 -0.04 1.68 1.63 3m99A1 LYS 181 HE2 0.07 0.01 -0.08 -0.04 2.99 2.95 3m99A1 LYS 181 HE3 0.06 0.05 -0.04 -0.04 2.99 3.02 3m99A1 CYS 182 H 0.21 0.18 -0.03 -0.55 8.50 8.30 3m99A1 CYS 182 HA 0.14 0.14 0.56 -0.75 4.58 4.67 3m99A1 CYS 182 HB2 0.15 0.09 0.07 -0.04 2.97 3.24 3m99A1 CYS 182 HB3 0.21 0.06 0.12 -0.04 2.97 3.32 3m99A1 PHE 183 H 0.23 0.23 0.18 -0.55 8.34 8.43 3m99A1 PHE 183 HA 0.02 0.14 0.36 -0.75 4.62 4.39 3m99A1 PHE 183 HB2 -0.01 0.12 0.12 -0.04 3.15 3.34 3m99A1 PHE 183 HB3 -0.06 -0.06 0.06 -0.04 3.06 2.96 3m99A1 PHE 183 HD2 0.00 -0.00 -0.12 -0.04 7.28 7.12 3m99A1 PHE 183 HE2 0.12 0.01 -0.01 -0.04 7.38 7.46 3m99A1 PHE 183 HZ 0.22 -0.01 -0.06 -0.04 7.32 7.44 3m99A1 SER 184 H 0.15 0.12 -0.11 -0.55 8.46 8.08 3m99A1 SER 184 HA -0.01 0.07 0.36 -0.75 4.49 4.15 3m99A1 SER 184 HB2 -0.24 0.01 0.01 -0.04 3.95 3.69 3m99A1 SER 184 HB3 -0.78 0.04 -0.06 -0.04 3.93 3.09 3m99A1 CYS 185 H 0.18 0.08 -0.29 -0.55 8.50 7.93 3m99A1 CYS 185 HA 0.18 0.06 0.38 -0.75 4.58 4.45 3m99A1 CYS 185 HB2 0.25 0.08 0.02 -0.04 2.97 3.28 3m99A1 CYS 185 HB3 0.13 0.06 -0.02 -0.04 2.97 3.10 3m99A1 ALA 186 H 0.15 0.31 -0.59 -0.55 8.40 7.72 3m99A1 ALA 186 HA 0.28 0.03 0.31 -0.75 4.34 4.21 3m99A1 ALA 186 HB3 0.01 0.10 0.00 -0.04 1.41 1.48 3m99A1 LEU 187 H -0.08 0.41 -0.01 -0.55 8.37 8.15 3m99A1 LEU 187 HA 0.04 0.01 0.41 -0.75 4.35 4.05 3m99A1 LEU 187 HB2 0.17 0.12 0.04 -0.04 1.64 1.92 3m99A1 LEU 187 HB3 0.19 -0.01 -0.01 -0.04 1.64 1.77 3m99A1 LEU 187 HG -0.22 0.16 0.08 -0.04 1.64 1.62 3m99A1 LEU 187 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 3m99A1 LEU 187 HD23 -0.14 -0.01 -0.02 -0.04 0.89 0.68 3m99A1 ASP 188 H 0.08 0.39 -0.51 -0.55 8.40 7.82 3m99A1 ASP 188 HA 0.09 0.03 0.44 -0.75 4.63 4.43 3m99A1 ASP 188 HB2 0.09 0.12 0.11 -0.04 2.71 2.99 3m99A1 ASP 188 HB3 0.08 0.01 -0.03 -0.04 2.70 2.72 3m99A1 LYS 189 H 0.07 0.41 -0.25 -0.55 8.42 8.09 3m99A1 LYS 189 HA 0.03 0.05 0.49 -0.75 4.32 4.14 3m99A1 LYS 189 HB2 -0.08 0.09 0.07 -0.04 1.87 1.91 3m99A1 LYS 189 HB3 0.01 0.11 0.14 -0.04 1.79 2.02 3m99A1 LYS 189 HG2 -0.07 -0.17 -0.11 -0.04 1.46 1.07 3m99A1 LYS 189 HG3 -0.17 -0.04 0.04 -0.04 1.46 1.25 3m99A1 LYS 189 HD2 -0.34 0.05 -0.05 -0.04 1.69 1.31 3m99A1 LYS 189 HD3 -0.19 -0.06 -0.08 -0.04 1.68 1.32 3m99A1 LYS 189 HE2 -0.20 -0.02 -0.03 -0.04 2.99 2.70 3m99A1 LYS 189 HE3 -0.19 0.06 -0.05 -0.04 2.99 2.77 3m99A1 ILE 190 H 0.08 0.50 -0.18 -0.55 8.25 8.11 3m99A1 ILE 190 HA 0.07 -0.05 0.34 -0.75 4.18 3.78 3m99A1 ILE 190 HB 0.09 0.17 0.09 -0.04 1.89 2.20 3m99A1 ILE 190 HG12 0.12 -0.18 -0.27 -0.04 1.49 1.13 3m99A1 ILE 190 HG13 0.10 0.20 -0.20 -0.04 1.21 1.27 3m99A1 ILE 190 HG23 0.03 0.01 -0.25 -0.04 0.93 0.68 3m99A1 ILE 190 HD13 0.12 -0.01 -0.13 -0.04 0.88 0.82 3m99A1 VAL 191 H 0.14 0.52 -0.13 -0.55 8.24 8.21 3m99A1 VAL 191 HA 0.24 0.08 0.29 -0.75 4.13 3.98 3m99A1 VAL 191 HB 0.09 0.05 0.07 -0.04 2.12 2.29 3m99A1 VAL 191 HG13 -0.04 -0.00 -0.16 -0.04 0.97 0.73 3m99A1 VAL 191 HG23 0.20 0.07 0.01 -0.04 0.95 1.19 3m99A1 HIS 192 H 0.19 0.61 -0.28 -0.55 8.41 8.38 3m99A1 HIS 192 HA 0.04 0.00 0.36 -0.75 4.63 4.28 3m99A1 HIS 192 HB2 0.01 0.12 0.11 -0.04 3.26 3.46 3m99A1 HIS 192 HB3 0.02 0.03 0.16 -0.04 3.20 3.36 3m99A1 HIS 192 HD2 -0.02 0.01 -0.05 -0.04 6.97 6.87 3m99A1 HIS 192 HE1 -0.00 0.45 -0.76 -0.04 7.75 7.39 3m99A1 GLU 193 H 0.10 0.65 -0.29 -0.55 8.60 8.51 3m99A1 GLU 193 HA 0.13 0.07 0.49 -0.75 4.29 4.22 3m99A1 GLU 193 HB2 0.01 0.06 0.11 -0.04 2.09 2.22 3m99A1 GLU 193 HB3 0.01 -0.09 0.19 -0.04 1.99 2.05 3m99A1 GLU 193 HG2 -0.10 -0.08 -0.02 -0.04 2.34 2.09 3m99A1 GLU 193 HG3 -0.24 0.09 -0.06 -0.04 2.34 2.08 3m99A1 LEU 194 H 0.13 0.03 -0.59 -0.55 8.37 7.40 3m99A1 LEU 194 HA -0.05 0.07 0.73 -0.75 4.35 4.34 3m99A1 LEU 194 HB2 0.05 0.43 -0.21 -0.04 1.64 1.87 3m99A1 LEU 194 HB3 -0.04 0.01 -0.06 -0.04 1.64 1.50 3m99A1 LEU 194 HG -0.06 -0.06 -0.14 -0.04 1.64 1.34 3m99A1 LEU 194 HD13 -0.19 -0.03 -0.15 -0.04 0.93 0.52 3m99A1 LEU 194 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 3m99A1 TYR 195 H 0.20 0.29 0.21 -0.55 8.29 8.44 3m99A1 TYR 195 HA -0.01 0.35 0.97 -0.75 4.56 5.11 3m99A1 TYR 195 HB2 -0.02 0.05 0.04 -0.04 3.06 3.09 3m99A1 TYR 195 HB3 -0.03 -0.05 0.09 -0.04 2.98 2.95 3m99A1 TYR 195 HD2 -0.02 0.06 -0.02 -0.04 7.15 7.13 3m99A1 TYR 195 HE2 -0.07 0.01 -0.12 -0.04 6.85 6.63 3m99A1 GLY 196 H 0.12 0.09 0.10 -0.55 8.43 8.19 3m99A1 GLY 196 HA2 0.03 0.12 0.77 -0.51 4.01 4.42 3m99A1 GLY 196 HA3 0.01 -0.01 0.40 -0.51 4.01 3.90 3m99A1 ALA 197 H 0.06 0.23 0.13 -0.55 8.40 8.28 3m99A1 ALA 197 HA 0.08 0.11 0.88 -0.75 4.34 4.66 3m99A1 ALA 197 HB3 0.04 0.02 -0.05 -0.04 1.41 1.37 3m99A1 LEU 198 H 0.04 0.15 0.02 -0.55 8.37 8.04 3m99A1 LEU 198 HA 0.08 0.28 0.68 -0.75 4.35 4.65 3m99A1 LEU 198 HB2 -0.66 0.04 -0.21 -0.04 1.64 0.77 3m99A1 LEU 198 HB3 -0.18 -0.03 0.03 -0.04 1.64 1.41 3m99A1 LEU 198 HG -0.15 -0.02 0.02 -0.04 1.64 1.44 3m99A1 LEU 198 HD13 -0.02 0.02 0.03 -0.04 0.93 0.92 3m99A1 LEU 198 HD23 -0.49 -0.00 -0.03 -0.04 0.89 0.32 3m99A1 SER 209 HA 0.01 -0.05 0.12 -0.75 4.49 3.81 3m99A1 SER 209 HB2 0.00 0.01 0.06 -0.04 3.95 3.99 3m99A1 SER 209 HB3 0.01 0.07 0.03 -0.04 3.93 3.99 3m99A1 THR 210 H 0.01 0.06 0.07 -0.55 8.28 7.87 3m99A1 THR 210 HA 0.02 -0.08 0.32 -0.75 4.39 3.90 3m99A1 THR 210 HB 0.02 0.02 0.18 -0.04 4.32 4.50 3m99A1 THR 210 HG23 0.03 0.01 -0.08 -0.04 1.22 1.14 3m99A1 ASN 211 H 0.02 0.01 0.14 -0.55 8.53 8.15 3m99A1 ASN 211 HA 0.01 0.23 1.09 -0.75 4.76 5.34 3m99A1 ASN 211 HB2 0.01 0.19 0.15 -0.04 2.88 3.19 3m99A1 ASN 211 HB3 0.01 -0.31 0.26 -0.04 2.79 2.70 3m99A1 ASN 211 HD21 0.00 -0.04 -0.19 -0.04 7.03 6.77 3m99A1 ASN 211 HD22 0.00 0.10 -0.02 -0.04 7.74 7.78 3m99A1 ARG 212 H 0.01 0.18 0.14 -0.55 8.46 8.23 3m99A1 ARG 212 HA 0.01 -0.05 0.30 -0.75 4.34 3.86 3m99A1 ARG 212 HB2 0.00 -0.05 0.27 -0.04 1.90 2.09 3m99A1 ARG 212 HB3 0.01 0.18 0.22 -0.04 1.80 2.17 3m99A1 ARG 212 HG2 0.01 0.16 0.11 -0.04 1.67 1.90 3m99A1 ARG 212 HG3 0.00 -0.14 0.11 -0.04 1.67 1.60 3m99A1 ARG 212 HD2 -0.02 0.08 0.08 -0.04 3.22 3.33 3m99A1 ARG 212 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 3m99A1 GLN 213 H 0.04 0.06 0.54 -0.55 8.47 8.56 3m99A1 GLN 213 HA 0.13 0.18 0.89 -0.75 4.36 4.81 3m99A1 GLN 213 HB2 0.07 0.07 -0.04 -0.04 2.15 2.21 3m99A1 GLN 213 HB3 0.16 -0.08 0.04 -0.04 2.02 2.09 3m99A1 GLN 213 HG2 0.05 0.02 -0.92 -0.04 2.40 1.51 3m99A1 GLN 213 HG3 0.06 -0.07 -0.19 -0.04 2.39 2.16 3m99A1 GLN 213 HE21 0.02 0.09 -0.10 -0.04 6.97 6.94 3m99A1 GLN 213 HE22 0.03 -0.08 -0.25 -0.04 7.69 7.34 3m99A1 THR 214 H 0.03 0.09 0.23 -0.55 8.28 8.08 3m99A1 THR 214 HA 0.03 0.08 0.30 -0.75 4.39 4.05 3m99A1 THR 214 HB -0.02 0.00 0.11 -0.04 4.32 4.37 3m99A1 THR 214 HG23 -0.02 0.02 -0.03 -0.04 1.22 1.15 3m99A1 GLY 215 H 0.05 0.17 -0.24 -0.55 8.43 7.86 3m99A1 GLY 215 HA2 0.07 0.09 0.34 -0.51 4.01 4.00 3m99A1 GLY 215 HA3 0.07 0.09 0.05 -0.51 4.01 3.71 3m99A1 PHE 216 H 0.22 0.26 -0.32 -0.55 8.34 7.94 3m99A1 PHE 216 HA 0.02 0.04 0.37 -0.75 4.62 4.30 3m99A1 PHE 216 HB2 0.02 0.03 0.06 -0.04 3.15 3.21 3m99A1 PHE 216 HB3 0.02 0.15 0.14 -0.04 3.06 3.33 3m99A1 PHE 216 HD2 0.01 -0.00 -0.01 -0.04 7.28 7.23 3m99A1 PHE 216 HE2 -0.02 0.05 -0.06 -0.04 7.38 7.30 3m99A1 PHE 216 HZ -0.08 -0.03 0.03 -0.04 7.32 7.19 3m99A1 ILE 217 H 0.07 0.49 -0.13 -0.55 8.25 8.13 3m99A1 ILE 217 HA -0.22 0.03 0.54 -0.75 4.18 3.77 3m99A1 ILE 217 HB 0.02 0.20 0.14 -0.04 1.89 2.21 3m99A1 ILE 217 HG12 -0.05 -0.02 -0.00 -0.04 1.49 1.38 3m99A1 ILE 217 HG13 -0.01 -0.02 -0.02 -0.04 1.21 1.13 3m99A1 ILE 217 HG23 -0.02 -0.00 -0.13 -0.04 0.93 0.73 3m99A1 ILE 217 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.75 3m99A1 TYR 218 H 0.14 0.45 -0.09 -0.55 8.29 8.24 3m99A1 TYR 218 HA -0.01 0.03 0.37 -0.75 4.56 4.19 3m99A1 TYR 218 HB2 -0.01 0.02 0.10 -0.04 3.06 3.13 3m99A1 TYR 218 HB3 -0.00 0.13 0.14 -0.04 2.98 3.20 3m99A1 TYR 218 HD2 -0.00 -0.03 -0.06 -0.04 7.15 7.02 3m99A1 TYR 218 HE2 0.03 0.13 -0.11 -0.04 6.85 6.86 3m99A1 LEU 219 H 0.03 0.29 -0.66 -0.55 8.37 7.48 3m99A1 LEU 219 HA -0.17 0.04 0.42 -0.75 4.35 3.88 3m99A1 LEU 219 HB2 -0.01 0.02 0.00 -0.04 1.64 1.62 3m99A1 LEU 219 HB3 0.02 0.20 0.09 -0.04 1.64 1.91 3m99A1 LEU 219 HG -0.48 -0.04 0.02 -0.04 1.64 1.10 3m99A1 LEU 219 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 3m99A1 LEU 219 HD23 0.29 -0.01 -0.26 -0.04 0.89 0.86 3m99A1 LEU 220 H -0.17 0.40 -0.07 -0.55 8.37 7.98 3m99A1 LEU 220 HA -0.02 0.02 0.57 -0.75 4.35 4.16 3m99A1 LEU 220 HB2 -0.16 0.13 0.24 -0.04 1.64 1.82 3m99A1 LEU 220 HB3 -0.09 -0.02 0.02 -0.04 1.64 1.51 3m99A1 LEU 220 HG -0.56 0.13 0.10 -0.04 1.64 1.27 3m99A1 LEU 220 HD13 -0.30 -0.02 0.00 -0.04 0.93 0.57 3m99A1 LEU 220 HD23 -0.17 -0.02 0.00 -0.04 0.89 0.66 3m99A1 THR 221 H -0.06 0.61 -0.04 -0.55 8.28 8.23 3m99A1 THR 221 HA 0.01 -0.01 0.31 -0.75 4.39 3.95 3m99A1 THR 221 HB -0.08 0.13 0.06 -0.04 4.32 4.39 3m99A1 THR 221 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.13 3m99A1 CYS 222 H -0.09 0.31 -0.51 -0.55 8.50 7.67 3m99A1 CYS 222 HA 0.04 0.09 0.58 -0.75 4.58 4.53 3m99A1 CYS 222 HB2 -0.04 0.02 0.06 -0.04 2.97 2.98 3m99A1 CYS 222 HB3 0.12 -0.06 -0.17 -0.04 2.97 2.83 3m99A1 ALA 223 H 0.19 0.64 -0.03 -0.55 8.40 8.66 3m99A1 ALA 223 HA 0.37 -0.03 0.39 -0.75 4.34 4.31 3m99A1 ALA 223 HB3 0.24 0.01 0.15 -0.04 1.41 1.76 3m99A1 TRP 224 H 0.30 0.44 -0.49 -0.55 7.97 7.67 3m99A1 TRP 224 HA 0.00 -0.01 0.31 -0.75 4.62 4.17 3m99A1 TRP 224 HB2 -0.01 -0.02 0.01 -0.04 3.23 3.17 3m99A1 TRP 224 HB3 -0.00 0.15 0.06 -0.04 3.23 3.40 3m99A1 TRP 224 HD1 -0.01 -0.03 -0.02 -0.04 7.22 7.12 3m99A1 TRP 224 HE1 -0.00 -0.03 -0.04 -0.04 10.20 10.08 3m99A1 TRP 224 HE3 0.01 0.07 -0.09 -0.04 7.59 7.54 3m99A1 TRP 224 HZ2 0.00 -0.03 -0.04 -0.04 7.44 7.32 3m99A1 TRP 224 HZ3 0.01 -0.00 -0.03 -0.04 7.13 7.07 3m99A1 TRP 224 HH2 0.01 -0.02 -0.03 -0.04 7.19 7.10 3m99A1 LYS 225 H 0.32 0.32 -0.11 -0.55 8.42 8.40 3m99A1 LYS 225 HA -0.55 -0.00 0.36 -0.75 4.32 3.37 3m99A1 LYS 225 HB2 0.12 0.14 0.13 -0.04 1.87 2.23 3m99A1 LYS 225 HB3 0.02 -0.04 0.07 -0.04 1.79 1.80 3m99A1 LYS 225 HG2 0.33 -0.04 0.06 -0.04 1.46 1.77 3m99A1 LYS 225 HG3 0.49 0.07 0.10 -0.04 1.46 2.08 3m99A1 LYS 225 HD2 0.14 0.02 0.04 -0.04 1.69 1.85 3m99A1 LYS 225 HD3 0.11 -0.03 0.03 -0.04 1.68 1.75 3m99A1 LYS 225 HE2 0.12 -0.03 -0.01 -0.04 2.99 3.03 3m99A1 LYS 225 HE3 0.21 -0.03 0.01 -0.04 2.99 3.14 3m99A1 ILE 226 H -0.04 0.14 -0.91 -0.55 8.25 6.89 3m99A1 ILE 226 HA -0.07 0.13 0.87 -0.75 4.18 4.36 3m99A1 ILE 226 HB 0.17 0.03 0.14 -0.04 1.89 2.19 3m99A1 ILE 226 HG12 0.03 -0.02 -0.10 -0.04 1.49 1.35 3m99A1 ILE 226 HG13 0.07 0.02 -0.20 -0.04 1.21 1.06 3m99A1 ILE 226 HG23 0.11 -0.00 -0.09 -0.04 0.93 0.91 3m99A1 ILE 226 HD13 0.09 -0.03 -0.04 -0.04 0.88 0.85 3m99A1 ASN 227 H -0.05 0.76 0.21 -0.55 8.53 8.90 3m99A1 ASN 227 HA -0.17 -0.03 0.20 -0.75 4.76 4.00 3m99A1 ASN 227 HB2 -0.08 -0.08 0.10 -0.04 2.88 2.77 3m99A1 ASN 227 HB3 -0.12 0.06 0.08 -0.04 2.79 2.77 3m99A1 ASN 227 HD21 -0.17 -0.04 -0.01 -0.04 7.03 6.78 3m99A1 ASN 227 HD22 -0.07 -0.07 0.02 -0.04 7.74 7.58 3m99A1 GLN 235 HA -0.45 0.01 0.21 -0.75 4.36 3.38 3m99A1 GLN 235 HB2 -0.13 -0.07 0.04 -0.04 2.15 1.94 3m99A1 GLN 235 HB3 -0.13 0.02 0.01 -0.04 2.02 1.88 3m99A1 GLN 235 HG2 -0.06 0.02 0.08 -0.04 2.40 2.41 3m99A1 GLN 235 HG3 -0.07 -0.01 0.07 -0.04 2.39 2.34 3m99A1 GLN 235 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.93 3m99A1 GLN 235 HE22 -0.01 0.01 0.02 -0.04 7.69 7.68 3m99A1 GLN 236 H -0.27 0.07 0.10 -0.55 8.47 7.83 3m99A1 GLN 236 HA -0.11 0.19 0.90 -0.75 4.36 4.59 3m99A1 GLN 236 HB2 -0.12 0.09 0.01 -0.04 2.15 2.10 3m99A1 GLN 236 HB3 -0.10 -0.11 0.17 -0.04 2.02 1.94 3m99A1 GLN 236 HG2 -0.09 -0.02 -0.02 -0.04 2.40 2.23 3m99A1 GLN 236 HG3 -0.19 -0.03 0.04 -0.04 2.39 2.17 3m99A1 GLN 236 HE21 -0.12 -0.09 -0.10 -0.04 6.97 6.61 3m99A1 GLN 236 HE22 -0.08 0.00 -0.23 -0.04 7.69 7.34 3m99A1 ASP 237 H -0.01 0.09 0.15 -0.55 8.40 8.08 3m99A1 ASP 237 HA 0.36 0.06 0.35 -0.75 4.63 4.65 3m99A1 ASP 237 HB2 0.18 0.09 0.14 -0.04 2.71 3.08 3m99A1 ASP 237 HB3 0.20 -0.04 0.08 -0.04 2.70 2.89 3m99A1 ALA 238 H 0.35 0.15 0.23 -0.55 8.40 8.58 3m99A1 ALA 238 HA 0.29 0.31 0.79 -0.75 4.34 4.98 3m99A1 ALA 238 HB3 -0.50 0.02 0.10 -0.04 1.41 0.99 3m99A1 HIS 239 H 0.42 0.09 0.07 -0.55 8.41 8.44 3m99A1 HIS 239 HA 0.10 0.11 0.42 -0.75 4.63 4.50 3m99A1 HIS 239 HB2 -0.18 0.06 0.07 -0.04 3.26 3.18 3m99A1 HIS 239 HB3 0.14 -0.02 0.03 -0.04 3.20 3.31 3m99A1 HIS 239 HD2 -0.15 0.00 0.01 -0.04 6.97 6.78 3m99A1 HIS 239 HE1 0.02 0.05 -0.08 -0.04 7.75 7.69 3m99A1 GLU 240 H 0.25 0.06 -0.60 -0.55 8.60 7.76 3m99A1 GLU 240 HA 0.03 0.13 0.50 -0.75 4.29 4.19 3m99A1 GLU 240 HB2 0.19 0.16 -0.04 -0.04 2.09 2.36 3m99A1 GLU 240 HB3 0.12 0.07 -0.01 -0.04 1.99 2.13 3m99A1 GLU 240 HG2 0.20 -0.16 -0.04 -0.04 2.34 2.30 3m99A1 GLU 240 HG3 0.12 0.00 0.03 -0.04 2.34 2.45 3m99A1 PHE 241 H 0.40 0.24 -0.35 -0.55 8.34 8.08 3m99A1 PHE 241 HA 0.19 0.08 0.37 -0.75 4.62 4.51 3m99A1 PHE 241 HB2 0.36 0.05 0.03 -0.04 3.15 3.55 3m99A1 PHE 241 HB3 0.19 0.21 0.15 -0.04 3.06 3.57 3m99A1 PHE 241 HD2 0.04 0.06 0.00 -0.04 7.28 7.35 3m99A1 PHE 241 HE2 0.13 0.03 -0.05 -0.04 7.38 7.45 3m99A1 PHE 241 HZ 0.24 0.01 -0.07 -0.04 7.32 7.46 3m99A1 TRP 242 H 0.34 0.45 -0.10 -0.55 7.97 8.11 3m99A1 TRP 242 HA -0.17 0.04 0.51 -0.75 4.62 4.24 3m99A1 TRP 242 HB2 0.00 0.02 0.07 -0.04 3.23 3.28 3m99A1 TRP 242 HB3 -0.15 0.11 0.10 -0.04 3.23 3.24 3m99A1 TRP 242 HD1 -0.19 0.04 -0.10 -0.04 7.22 6.93 3m99A1 TRP 242 HE1 -0.32 0.15 -0.01 -0.04 10.20 9.99 3m99A1 TRP 242 HE3 -0.05 -0.01 -0.02 -0.04 7.59 7.47 3m99A1 TRP 242 HZ2 -1.20 0.05 -0.03 -0.04 7.44 6.21 3m99A1 TRP 242 HZ3 -0.16 0.02 -0.07 -0.04 7.13 6.89 3m99A1 TRP 242 HH2 -0.12 0.00 -0.06 -0.04 7.19 6.97 3m99A1 GLN 243 H -0.03 0.38 -0.32 -0.55 8.47 7.95 3m99A1 GLN 243 HA -0.35 -0.02 0.27 -0.75 4.36 3.50 3m99A1 GLN 243 HB2 -0.10 0.13 0.11 -0.04 2.15 2.25 3m99A1 GLN 243 HB3 -0.11 -0.02 0.03 -0.04 2.02 1.87 3m99A1 GLN 243 HG2 -0.11 -0.04 -0.00 -0.04 2.40 2.21 3m99A1 GLN 243 HG3 -0.23 0.06 0.05 -0.04 2.39 2.23 3m99A1 GLN 243 HE21 0.06 0.01 -0.03 -0.04 6.97 6.97 3m99A1 GLN 243 HE22 0.01 -0.04 -0.04 -0.04 7.69 7.59 3m99A1 PHE 244 H 0.00 0.28 -0.45 -0.55 8.34 7.63 3m99A1 PHE 244 HA -0.22 0.07 0.55 -0.75 4.62 4.27 3m99A1 PHE 244 HB2 -0.04 0.05 0.05 -0.04 3.15 3.17 3m99A1 PHE 244 HB3 -0.15 0.04 0.12 -0.04 3.06 3.03 3m99A1 PHE 244 HD2 -0.22 0.02 -0.10 -0.04 7.28 6.93 3m99A1 PHE 244 HE2 -0.32 0.02 -0.05 -0.04 7.38 6.98 3m99A1 PHE 244 HZ -0.22 0.01 0.00 -0.04 7.32 7.07 3m99A1 ILE 245 H -0.42 0.65 -0.07 -0.55 8.25 7.86 3m99A1 ILE 245 HA -0.33 -0.02 0.40 -0.75 4.18 3.48 3m99A1 ILE 245 HB -0.70 0.08 0.23 -0.04 1.89 1.46 3m99A1 ILE 245 HG12 -0.87 0.38 0.18 -0.04 1.49 1.14 3m99A1 ILE 245 HG13 -0.42 -0.07 0.01 -0.04 1.21 0.69 3m99A1 ILE 245 HG23 -0.27 -0.04 -0.13 -0.04 0.93 0.46 3m99A1 ILE 245 HD13 -0.19 -0.03 -0.03 -0.04 0.88 0.58 3m99A1 ILE 246 H -0.74 0.64 0.00 -0.55 8.25 7.60 3m99A1 ILE 246 HA -0.50 -0.07 0.33 -0.75 4.18 3.19 3m99A1 ILE 246 HB -0.51 0.11 0.10 -0.04 1.89 1.55 3m99A1 ILE 246 HG12 -1.47 0.12 -0.10 -0.04 1.49 0.01 3m99A1 ILE 246 HG13 -0.70 0.03 -0.02 -0.04 1.21 0.47 3m99A1 ILE 246 HG23 -0.34 -0.01 -0.16 -0.04 0.93 0.38 3m99A1 ILE 246 HD13 -1.08 -0.04 0.01 -0.04 0.88 -0.27 3m99A1 ASN 247 H -0.36 0.55 -0.22 -0.55 8.53 7.95 3m99A1 ASN 247 HA -0.21 -0.06 0.22 -0.75 4.76 3.96 3m99A1 ASN 247 HB2 -0.23 0.12 0.15 -0.04 2.88 2.88 3m99A1 ASN 247 HB3 -0.36 0.11 0.07 -0.04 2.79 2.57 3m99A1 ASN 247 HD21 -0.10 0.01 0.01 -0.04 7.03 6.91 3m99A1 ASN 247 HD22 -0.18 -0.04 0.04 -0.04 7.74 7.51 3m99A1 GLN 248 H -0.48 0.55 -0.41 -0.55 8.47 7.59 3m99A1 GLN 248 HA -0.23 0.03 0.51 -0.75 4.36 3.91 3m99A1 GLN 248 HB2 -0.44 0.14 0.20 -0.04 2.15 2.02 3m99A1 GLN 248 HB3 -0.20 -0.21 0.04 -0.04 2.02 1.62 3m99A1 GLN 248 HG2 -1.29 0.32 0.10 -0.04 2.40 1.49 3m99A1 GLN 248 HG3 -1.95 -0.05 0.02 -0.04 2.39 0.36 3m99A1 GLN 248 HE21 -0.28 0.02 -0.03 -0.04 6.97 6.64 3m99A1 GLN 248 HE22 -0.77 0.07 -0.03 -0.04 7.69 6.92 3m99A1 ILE 249 H -0.13 0.56 0.11 -0.55 8.25 8.24 3m99A1 ILE 249 HA 0.02 -0.05 0.42 -0.75 4.18 3.82 3m99A1 ILE 249 HB -0.09 0.18 0.18 -0.04 1.89 2.11 3m99A1 ILE 249 HG12 -0.03 0.09 0.03 -0.04 1.49 1.54 3m99A1 ILE 249 HG13 -0.05 -0.01 -0.04 -0.04 1.21 1.07 3m99A1 ILE 249 HG23 -0.00 -0.03 -0.12 -0.04 0.93 0.73 3m99A1 ILE 249 HD13 0.18 -0.02 -0.01 -0.04 0.88 0.99 3m99A1 HIS 250 H 0.02 0.51 -0.25 -0.55 8.41 8.15 3m99A1 HIS 250 HA 0.01 -0.07 0.43 -0.75 4.63 4.25 3m99A1 HIS 250 HB2 -0.12 -0.14 0.02 -0.04 3.26 2.98 3m99A1 HIS 250 HB3 -0.08 0.18 0.02 -0.04 3.20 3.27 3m99A1 HIS 250 HD2 0.03 0.09 -0.35 -0.04 6.97 6.70 3m99A1 HIS 250 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.67 3m99A1 GLN 251 H 0.06 0.42 -0.15 -0.55 8.47 8.25 3m99A1 GLN 251 HA 0.10 0.06 0.53 -0.75 4.36 4.29 3m99A1 GLN 251 HB2 0.03 0.16 0.18 -0.04 2.15 2.48 3m99A1 GLN 251 HB3 -0.02 -0.02 0.24 -0.04 2.02 2.18 3m99A1 GLN 251 HG2 0.02 -0.04 -0.06 -0.04 2.40 2.27 3m99A1 GLN 251 HG3 0.04 -0.01 0.07 -0.04 2.39 2.45 3m99A1 GLN 251 HE21 -0.03 0.02 -0.01 -0.04 6.97 6.91 3m99A1 GLN 251 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 3m99A1 SER 252 H 0.06 0.67 0.07 -0.55 8.46 8.71 3m99A1 SER 252 HA 0.07 0.07 0.52 -0.75 4.49 4.40 3m99A1 SER 252 HB2 0.27 -0.03 0.10 -0.04 3.95 4.25 3m99A1 SER 252 HB3 0.13 -0.09 0.12 -0.04 3.93 4.05 3m99A1 TYR 253 H 0.15 0.26 -0.46 -0.55 8.29 7.69 3m99A1 TYR 253 HA 0.05 0.10 0.63 -0.75 4.56 4.59 3m99A1 TYR 253 HB2 0.02 -0.03 0.13 -0.04 3.06 3.14 3m99A1 TYR 253 HB3 -0.13 0.19 0.19 -0.04 2.98 3.19 3m99A1 TYR 253 HD2 -0.07 0.08 -0.10 -0.04 7.15 7.02 3m99A1 TYR 253 HE2 -0.01 0.07 -0.08 -0.04 6.85 6.78 3m99A1 VAL 254 H 0.02 0.35 -0.18 -0.55 8.24 7.88 3m99A1 VAL 254 HA -0.13 0.03 0.42 -0.75 4.13 3.69 3m99A1 VAL 254 HB -0.01 0.12 0.17 -0.04 2.12 2.36 3m99A1 VAL 254 HG13 -0.00 -0.01 0.02 -0.04 0.97 0.94 3m99A1 VAL 254 HG23 -0.10 0.04 0.07 -0.04 0.95 0.93 3m99A1 LEU 255 H -0.03 0.13 -0.32 -0.55 8.37 7.60 3m99A1 LEU 255 HA -0.03 0.13 0.62 -0.75 4.35 4.32 3m99A1 LEU 255 HB2 -0.00 0.02 0.02 -0.04 1.64 1.64 3m99A1 LEU 255 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.63 3m99A1 LEU 255 HG 0.02 0.14 0.17 -0.04 1.64 1.93 3m99A1 LEU 255 HD13 0.03 -0.04 -0.02 -0.04 0.93 0.87 3m99A1 LEU 255 HD23 0.00 -0.03 -0.08 -0.04 0.89 0.75 3m99A1 ASP 256 H -0.10 0.12 -0.31 -0.55 8.40 7.56 3m99A1 ASP 256 HA -0.09 -0.01 0.45 -0.75 4.63 4.22 3m99A1 ASP 256 HB2 -0.08 0.04 0.26 -0.04 2.71 2.88 3m99A1 ASP 256 HB3 -0.25 0.16 0.27 -0.04 2.70 2.84 3m99A1 LEU 257 H -0.27 0.19 -0.22 -0.55 8.37 7.52 3m99A1 LEU 257 HA -0.15 0.01 0.39 -0.75 4.35 3.84 3m99A1 LEU 257 HB2 -0.13 0.16 0.02 -0.04 1.64 1.64 3m99A1 LEU 257 HB3 -0.11 -0.17 0.05 -0.04 1.64 1.36 3m99A1 LEU 257 HG -0.64 0.22 0.10 -0.04 1.64 1.28 3m99A1 LEU 257 HD13 -0.05 -0.03 -0.01 -0.04 0.93 0.79 3m99A1 LEU 257 HD23 -0.23 -0.03 -0.01 -0.04 0.89 0.59 3m99A1 PRO 258 HA -0.04 0.20 0.78 -0.51 4.44 4.87 3m99A1 PRO 258 HB2 -0.03 -0.05 -0.06 -0.04 2.28 2.11 3m99A1 PRO 258 HB3 -0.03 0.03 0.13 -0.04 2.02 2.10 3m99A1 PRO 258 HG2 -0.03 -0.03 0.06 -0.04 2.03 1.99 3m99A1 PRO 258 HG3 -0.04 0.07 0.10 -0.04 2.03 2.11 3m99A1 PRO 258 HD2 -0.06 -0.05 0.24 -0.04 3.68 3.77 3m99A1 PRO 258 HD3 -0.08 0.19 0.24 -0.04 3.65 3.97 3m99A1 ASN 259 H -0.05 0.01 -0.06 -0.55 8.53 7.89 3m99A1 ASN 259 HA -0.02 0.06 0.21 -0.75 4.76 4.26 3m99A1 ASN 259 HB2 -0.01 0.01 0.05 -0.04 2.88 2.89 3m99A1 ASN 259 HB3 -0.02 -0.01 0.07 -0.04 2.79 2.79 3m99A1 ASN 259 HD21 0.01 -0.02 -0.12 -0.04 7.03 6.86 3m99A1 ASN 259 HD22 0.00 0.03 -0.07 -0.04 7.74 7.66 3m99A1 ALA 260 H -0.01 0.16 0.11 -0.55 8.40 8.12 3m99A1 ALA 260 HA -0.01 0.17 0.87 -0.75 4.34 4.62 3m99A1 ALA 260 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 3m99A1 LYS 261 H 0.00 0.15 -0.03 -0.55 8.42 7.98 3m99A1 LYS 261 HA 0.01 0.13 0.38 -0.75 4.32 4.09 3m99A1 LYS 261 HB2 0.01 0.17 -0.36 -0.04 1.87 1.64 3m99A1 LYS 261 HB3 0.01 -0.03 -0.22 -0.04 1.79 1.51 3m99A1 LYS 261 HG2 0.02 -0.03 0.07 -0.04 1.46 1.48 3m99A1 LYS 261 HG3 0.01 0.07 0.48 -0.04 1.46 1.98 3m99A1 LYS 261 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 3m99A1 LYS 261 HD3 0.03 -0.06 -0.10 -0.04 1.68 1.51 3m99A1 LYS 261 HE2 0.02 -0.08 -0.54 -0.04 2.99 2.35 3m99A1 LYS 261 HE3 0.01 0.22 0.13 -0.04 2.99 3.31 3m99A1 ASN 267 HA 0.01 -0.02 0.18 -0.75 4.76 4.17 3m99A1 ASN 267 HB2 0.01 -0.02 0.02 -0.04 2.88 2.84 3m99A1 ASN 267 HB3 0.00 -0.11 0.14 -0.04 2.79 2.78 3m99A1 ASN 267 HD21 0.01 0.02 0.01 -0.04 7.03 7.02 3m99A1 ASN 267 HD22 0.01 -0.00 0.06 -0.04 7.74 7.77 3m99A1 ASN 268 H -0.00 -0.12 0.08 -0.55 8.53 7.94 3m99A1 ASN 268 HA 0.00 0.18 0.62 -0.75 4.76 4.81 3m99A1 ASN 268 HB2 -0.00 -0.15 0.08 -0.04 2.88 2.77 3m99A1 ASN 268 HB3 -0.00 0.02 0.04 -0.04 2.79 2.80 3m99A1 ASN 268 HD21 0.01 0.01 -0.08 -0.04 7.03 6.93 3m99A1 ASN 268 HD22 0.00 -0.06 -0.11 -0.04 7.74 7.54 3m99A1 LYS 269 H -0.01 0.15 0.03 -0.55 8.42 8.03 3m99A1 LYS 269 HA -0.02 0.21 0.42 -0.75 4.32 4.18 3m99A1 LYS 269 HB2 -0.02 -0.03 0.03 -0.04 1.87 1.81 3m99A1 LYS 269 HB3 -0.06 -0.02 0.24 -0.04 1.79 1.91 3m99A1 LYS 269 HG2 -0.02 0.01 0.11 -0.04 1.46 1.52 3m99A1 LYS 269 HG3 -0.01 0.12 0.03 -0.04 1.46 1.56 3m99A1 LYS 269 HD2 -0.05 -0.04 0.04 -0.04 1.69 1.60 3m99A1 LYS 269 HD3 -0.02 -0.00 0.02 -0.04 1.68 1.64 3m99A1 LYS 269 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 3m99A1 LYS 269 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.92 3m99A1 GLN 270 H -0.01 0.10 -0.03 -0.55 8.47 7.98 3m99A1 GLN 270 HA -0.05 0.20 0.96 -0.75 4.36 4.72 3m99A1 GLN 270 HB2 -0.01 -0.14 0.09 -0.04 2.15 2.05 3m99A1 GLN 270 HB3 -0.00 0.06 0.02 -0.04 2.02 2.06 3m99A1 GLN 270 HG2 -0.00 0.00 -0.01 -0.04 2.40 2.35 3m99A1 GLN 270 HG3 -0.01 0.11 0.01 -0.04 2.39 2.46 3m99A1 GLN 270 HE21 0.00 0.00 -0.05 -0.04 6.97 6.89 3m99A1 GLN 270 HE22 0.00 0.00 -0.03 -0.04 7.69 7.62 3m99A1 CYS 271 H -0.08 0.18 0.05 -0.55 8.50 8.10 3m99A1 CYS 271 HA -0.01 0.17 0.63 -0.75 4.58 4.63 3m99A1 CYS 271 HB2 -0.03 0.02 0.04 -0.04 2.97 2.96 3m99A1 CYS 271 HB3 -0.04 -0.24 0.04 -0.04 2.97 2.69 3m99A1 GLU 272 H -0.10 0.10 0.13 -0.55 8.60 8.19 3m99A1 GLU 272 HA -0.04 0.29 0.85 -0.75 4.29 4.64 3m99A1 GLU 272 HB2 0.07 0.04 -0.03 -0.04 2.09 2.12 3m99A1 GLU 272 HB3 0.12 -0.01 -0.03 -0.04 1.99 2.02 3m99A1 GLU 272 HG2 0.01 0.01 0.11 -0.04 2.34 2.43 3m99A1 GLU 272 HG3 0.03 0.04 -0.00 -0.04 2.34 2.36 3m99A1 CYS 273 H -0.58 -0.04 0.00 -0.55 8.50 7.33 3m99A1 CYS 273 HA -0.50 0.15 0.40 -0.75 4.58 3.87 3m99A1 CYS 273 HB2 -0.46 0.06 0.07 -0.04 2.97 2.60 3m99A1 CYS 273 HB3 -1.23 0.08 0.11 -0.04 2.97 1.90 3m99A1 ILE 274 H -0.26 0.17 0.11 -0.55 8.25 7.72 3m99A1 ILE 274 HA -0.13 0.20 0.19 -0.75 4.18 3.70 3m99A1 ILE 274 HB -0.15 -0.02 -0.08 -0.04 1.89 1.60 3m99A1 ILE 274 HG12 -1.67 0.05 0.01 -0.04 1.49 -0.17 3m99A1 ILE 274 HG13 -0.54 0.09 0.08 -0.04 1.21 0.81 3m99A1 ILE 274 HG23 -0.08 0.03 -0.05 -0.04 0.93 0.79 3m99A1 ILE 274 HD13 -0.38 -0.04 0.04 -0.04 0.88 0.46 3m99A1 VAL 275 H -0.12 0.06 -0.25 -0.55 8.24 7.39 3m99A1 VAL 275 HA 0.21 0.07 0.38 -0.75 4.13 4.04 3m99A1 VAL 275 HB -0.28 -0.03 0.01 -0.04 2.12 1.77 3m99A1 VAL 275 HG13 -0.33 0.03 -0.13 -0.04 0.97 0.49 3m99A1 VAL 275 HG23 -0.10 0.02 0.01 -0.04 0.95 0.84 3m99A1 HIS 276 H -0.10 0.12 -0.24 -0.55 8.41 7.64 3m99A1 HIS 276 HA -0.03 0.06 0.54 -0.75 4.63 4.45 3m99A1 HIS 276 HB2 -0.05 -0.01 -0.05 -0.04 3.26 3.11 3m99A1 HIS 276 HB3 -0.04 0.09 0.09 -0.04 3.20 3.29 3m99A1 HIS 276 HD2 0.21 -0.07 -0.03 -0.04 6.97 7.03 3m99A1 HIS 276 HE1 -0.20 0.03 -0.06 -0.04 7.75 7.48 3m99A1 THR 277 H -0.06 0.21 -0.48 -0.55 8.28 7.40 3m99A1 THR 277 HA -0.04 0.17 0.66 -0.75 4.39 4.42 3m99A1 THR 277 HB -0.08 -0.05 -0.03 -0.04 4.32 4.11 3m99A1 THR 277 HG23 -0.03 -0.01 -0.01 -0.04 1.22 1.12 3m99A1 VAL 278 H -0.17 0.24 -0.13 -0.55 8.24 7.62 3m99A1 VAL 278 HA -0.38 0.16 0.93 -0.75 4.13 4.09 3m99A1 VAL 278 HB -0.57 0.10 0.13 -0.04 2.12 1.74 3m99A1 VAL 278 HG13 -1.17 -0.03 -0.11 -0.04 0.97 -0.38 3m99A1 VAL 278 HG23 -0.28 -0.02 -0.09 -0.04 0.95 0.52 3m99A1 PHE 279 H -0.12 0.53 0.32 -0.55 8.34 8.52 3m99A1 PHE 279 HA -0.01 0.24 0.75 -0.75 4.62 4.86 3m99A1 PHE 279 HB2 -0.06 0.02 0.19 -0.04 3.15 3.26 3m99A1 PHE 279 HB3 0.09 0.09 0.17 -0.04 3.06 3.37 3m99A1 PHE 279 HD2 0.07 0.08 0.09 -0.04 7.28 7.48 3m99A1 PHE 279 HE2 0.22 -0.04 -0.07 -0.04 7.38 7.45 3m99A1 PHE 279 HZ 0.35 -0.03 -0.04 -0.04 7.32 7.56 3m99A1 GLU 280 H -0.02 0.10 0.01 -0.55 8.60 8.15 3m99A1 GLU 280 HA -0.17 0.21 0.59 -0.75 4.29 4.17 3m99A1 GLU 280 HB2 0.07 -0.17 0.10 -0.04 2.09 2.05 3m99A1 GLU 280 HB3 0.01 0.18 0.20 -0.04 1.99 2.34 3m99A1 GLU 280 HG2 -0.13 0.23 -0.14 -0.04 2.34 2.26 3m99A1 GLU 280 HG3 -0.02 -0.11 0.02 -0.04 2.34 2.18 3m99A1 GLY 281 H -1.01 0.49 0.38 -0.55 8.43 7.74 3m99A1 GLY 281 HA2 -0.27 0.22 0.49 -0.51 4.01 3.94 3m99A1 GLY 281 HA3 -0.94 0.01 0.32 -0.51 4.01 2.89 3m99A1 SER 282 H 0.22 0.55 0.29 -0.55 8.46 8.98 3m99A1 SER 282 HA 0.31 0.11 0.65 -0.75 4.49 4.82 3m99A1 SER 282 HB2 0.14 0.01 -0.21 -0.04 3.95 3.85 3m99A1 SER 282 HB3 0.07 0.07 -0.32 -0.04 3.93 3.71 3m99A1 LEU 283 H 0.32 0.95 0.38 -0.55 8.37 9.47 3m99A1 LEU 283 HA 0.21 0.11 0.95 -0.75 4.35 4.87 3m99A1 LEU 283 HB2 0.15 0.05 0.16 -0.04 1.64 1.96 3m99A1 LEU 283 HB3 0.09 0.02 0.01 -0.04 1.64 1.72 3m99A1 LEU 283 HG -0.06 -0.07 -0.08 -0.04 1.64 1.40 3m99A1 LEU 283 HD13 0.13 -0.00 -0.02 -0.04 0.93 0.99 3m99A1 LEU 283 HD23 0.18 -0.01 -0.16 -0.04 0.89 0.86 3m99A1 GLU 284 H 0.10 1.02 0.42 -0.55 8.60 9.60 3m99A1 GLU 284 HA -0.01 0.24 1.10 -0.75 4.29 4.86 3m99A1 GLU 284 HB2 -0.03 -0.03 -0.03 -0.04 2.09 1.96 3m99A1 GLU 284 HB3 0.07 0.02 0.07 -0.04 1.99 2.10 3m99A1 GLU 284 HG2 -0.00 -0.01 -0.35 -0.04 2.34 1.93 3m99A1 GLU 284 HG3 -0.05 0.00 -0.16 -0.04 2.34 2.10 3m99A1 SER 285 H -0.01 0.66 0.30 -0.55 8.46 8.87 3m99A1 SER 285 HA -0.03 0.21 0.91 -0.75 4.49 4.83 3m99A1 SER 285 HB2 -0.01 -0.07 0.24 -0.04 3.95 4.07 3m99A1 SER 285 HB3 -0.01 0.00 0.03 -0.04 3.93 3.90 3m99A1 SER 286 H -0.04 0.55 0.35 -0.55 8.46 8.78 3m99A1 SER 286 HA -0.02 0.34 1.07 -0.75 4.49 5.12 3m99A1 SER 286 HB2 -0.02 -0.02 -0.12 -0.04 3.95 3.75 3m99A1 SER 286 HB3 -0.03 -0.00 0.11 -0.04 3.93 3.97 3m99A1 ILE 287 H -0.02 0.62 0.15 -0.55 8.25 8.45 3m99A1 ILE 287 HA -0.03 0.25 1.14 -0.75 4.18 4.79 3m99A1 ILE 287 HB -0.02 -0.04 0.18 -0.04 1.89 1.97 3m99A1 ILE 287 HG12 -0.02 -0.03 -0.09 -0.04 1.49 1.31 3m99A1 ILE 287 HG13 -0.03 0.06 -0.37 -0.04 1.21 0.83 3m99A1 ILE 287 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.75 3m99A1 ILE 287 HD13 -0.02 0.02 -0.15 -0.04 0.88 0.70 3m99A1 VAL 288 H -0.03 0.55 0.27 -0.55 8.24 8.48 3m99A1 VAL 288 HA -0.02 0.04 0.66 -0.75 4.13 4.06 3m99A1 VAL 288 HB -0.02 0.03 0.05 -0.04 2.12 2.14 3m99A1 VAL 288 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.80 3m99A1 VAL 288 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.84 3m99A1 CYS 289 H -0.02 0.17 -0.01 -0.55 8.50 8.09 3m99A1 CYS 289 HA -0.02 0.17 0.98 -0.75 4.58 4.96 3m99A1 CYS 289 HB2 -0.01 0.25 0.13 -0.04 2.97 3.29 3m99A1 CYS 289 HB3 -0.02 0.03 0.18 -0.04 2.97 3.12 3m99A1 PRO 290 HA -0.01 0.09 0.48 -0.51 4.44 4.49 3m99A1 PRO 290 HB2 -0.02 0.02 0.01 -0.04 2.28 2.25 3m99A1 PRO 290 HB3 -0.02 -0.00 0.06 -0.04 2.02 2.02 3m99A1 PRO 290 HG2 -0.02 0.05 -0.02 -0.04 2.03 2.00 3m99A1 PRO 290 HG3 -0.02 0.05 -0.05 -0.04 2.03 1.97 3m99A1 PRO 290 HD2 -0.02 0.24 -0.01 -0.04 3.68 3.85 3m99A1 PRO 290 HD3 -0.02 0.05 -0.27 -0.04 3.65 3.37 3m99A1 GLY 291 H -0.02 -0.05 -0.45 -0.55 8.43 7.37 3m99A1 GLY 291 HA2 -0.01 0.17 0.84 -0.51 4.01 4.49 3m99A1 GLY 291 HA3 -0.02 -0.03 0.27 -0.51 4.01 3.72 3m99A1 CYS 292 H -0.02 0.01 0.09 -0.55 8.50 8.04 3m99A1 CYS 292 HA -0.01 0.11 0.63 -0.75 4.58 4.55 3m99A1 CYS 292 HB2 -0.02 0.00 0.10 -0.04 2.97 3.02 3m99A1 CYS 292 HB3 -0.01 -0.03 0.04 -0.04 2.97 2.92 3m99A1 GLN 293 H -0.01 0.09 0.08 -0.55 8.47 8.08 3m99A1 GLN 293 HA -0.01 0.36 0.80 -0.75 4.36 4.76 3m99A1 GLN 293 HB2 -0.01 0.01 0.06 -0.04 2.15 2.17 3m99A1 GLN 293 HB3 -0.01 -0.05 0.21 -0.04 2.02 2.13 3m99A1 GLN 293 HG2 -0.01 -0.05 0.03 -0.04 2.40 2.34 3m99A1 GLN 293 HG3 -0.01 -0.03 0.03 -0.04 2.39 2.35 3m99A1 GLN 293 HE21 -0.01 0.01 -0.06 -0.04 6.97 6.87 3m99A1 GLN 293 HE22 -0.01 -0.07 -0.13 -0.04 7.69 7.44 3m99A1 ASN 294 H -0.01 0.21 -0.28 -0.55 8.53 7.90 3m99A1 ASN 294 HA -0.01 0.12 0.61 -0.75 4.76 4.73 3m99A1 ASN 294 HB2 -0.01 0.05 0.01 -0.04 2.88 2.89 3m99A1 ASN 294 HB3 -0.01 -0.02 0.14 -0.04 2.79 2.87 3m99A1 ASN 294 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.95 3m99A1 ASN 294 HD22 -0.01 0.01 0.04 -0.04 7.74 7.74 3m99A1 ASN 295 H -0.01 0.07 0.08 -0.55 8.53 8.13 3m99A1 ASN 295 HA -0.01 0.25 0.83 -0.75 4.76 5.08 3m99A1 ASN 295 HB2 -0.01 0.01 -0.01 -0.04 2.88 2.84 3m99A1 ASN 295 HB3 -0.01 -0.07 0.13 -0.04 2.79 2.80 3m99A1 ASN 295 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.96 3m99A1 ASN 295 HD22 -0.00 0.00 -0.02 -0.04 7.74 7.68 3m99A1 SER 296 H -0.01 0.12 0.09 -0.55 8.46 8.11 3m99A1 SER 296 HA -0.01 0.44 0.49 -0.75 4.49 4.65 3m99A1 SER 296 HB2 -0.01 0.03 -0.08 -0.04 3.95 3.84 3m99A1 SER 296 HB3 -0.01 -0.06 0.07 -0.04 3.93 3.89 3m99A1 LYS 297 H -0.01 0.52 0.37 -0.55 8.42 8.74 3m99A1 LYS 297 HA -0.01 -0.04 0.40 -0.75 4.32 3.91 3m99A1 LYS 297 HB2 -0.01 -0.02 0.13 -0.04 1.87 1.93 3m99A1 LYS 297 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.78 3m99A1 LYS 297 HG2 -0.01 0.25 0.19 -0.04 1.46 1.84 3m99A1 LYS 297 HG3 -0.01 -0.05 0.06 -0.04 1.46 1.42 3m99A1 LYS 297 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.67 3m99A1 LYS 297 HD3 -0.01 -0.04 -0.07 -0.04 1.68 1.52 3m99A1 LYS 297 HE2 -0.01 -0.00 0.08 -0.04 2.99 3.01 3m99A1 LYS 297 HE3 -0.01 0.01 0.04 -0.04 2.99 2.99 3m99A1 THR 298 H -0.02 0.14 0.23 -0.55 8.28 8.08 3m99A1 THR 298 HA -0.02 0.42 1.13 -0.75 4.39 5.16 3m99A1 THR 298 HB -0.03 -0.07 0.09 -0.04 4.32 4.26 3m99A1 THR 298 HG23 -0.05 -0.02 -0.23 -0.04 1.22 0.88 3m99A1 THR 299 H -0.02 0.58 0.33 -0.55 8.28 8.61 3m99A1 THR 299 HA -0.02 0.16 0.99 -0.75 4.39 4.76 3m99A1 THR 299 HB -0.00 0.04 0.00 -0.04 4.32 4.32 3m99A1 THR 299 HG23 -0.01 -0.00 -0.18 -0.04 1.22 0.99 3m99A1 ILE 300 H -0.03 0.17 0.17 -0.55 8.25 8.01 3m99A1 ILE 300 HA -0.03 0.31 1.03 -0.75 4.18 4.74 3m99A1 ILE 300 HB -0.02 -0.03 0.16 -0.04 1.89 1.96 3m99A1 ILE 300 HG12 -0.36 0.05 -0.09 -0.04 1.49 1.05 3m99A1 ILE 300 HG13 -0.12 -0.09 -0.11 -0.04 1.21 0.85 3m99A1 ILE 300 HG23 0.05 0.01 -0.15 -0.04 0.93 0.79 3m99A1 ILE 300 HD13 -0.10 0.00 -0.04 -0.04 0.88 0.70 3m99A1 ASP 301 H 0.07 0.77 0.33 -0.55 8.40 9.03 3m99A1 ASP 301 HA 0.06 0.22 1.05 -0.75 4.63 5.20 3m99A1 ASP 301 HB2 0.09 -0.06 0.11 -0.04 2.71 2.80 3m99A1 ASP 301 HB3 0.07 0.06 0.04 -0.04 2.70 2.84 3m99A1 PRO 302 HA 0.07 0.23 0.66 -0.51 4.44 4.89 3m99A1 PRO 302 HB2 0.05 -0.04 -0.02 -0.04 2.28 2.22 3m99A1 PRO 302 HB3 0.02 0.07 0.13 -0.04 2.02 2.19 3m99A1 PRO 302 HG2 0.02 0.01 0.10 -0.04 2.03 2.12 3m99A1 PRO 302 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 3m99A1 PRO 302 HD2 0.05 0.08 0.25 -0.04 3.68 4.01 3m99A1 PRO 302 HD3 0.05 0.27 0.30 -0.04 3.65 4.23 3m99A1 PHE 303 H -0.17 0.67 0.26 -0.55 8.34 8.55 3m99A1 PHE 303 HA 0.04 0.08 0.56 -0.75 4.62 4.55 3m99A1 PHE 303 HB2 0.03 0.04 0.08 -0.04 3.15 3.26 3m99A1 PHE 303 HB3 0.05 0.12 -0.20 -0.04 3.06 2.99 3m99A1 PHE 303 HD2 0.04 -0.08 -0.34 -0.04 7.28 6.85 3m99A1 PHE 303 HE2 0.02 0.02 -0.12 -0.04 7.38 7.26 3m99A1 PHE 303 HZ 0.01 0.06 -0.00 -0.04 7.32 7.35 3m99A1 LEU 304 H 0.18 0.17 0.15 -0.55 8.37 8.32 3m99A1 LEU 304 HA 0.03 0.27 0.79 -0.75 4.35 4.68 3m99A1 LEU 304 HB2 0.06 0.01 0.03 -0.04 1.64 1.69 3m99A1 LEU 304 HB3 0.02 -0.03 0.10 -0.04 1.64 1.69 3m99A1 LEU 304 HG 0.02 -0.00 -0.13 -0.04 1.64 1.48 3m99A1 LEU 304 HD13 -0.14 -0.01 -0.06 -0.04 0.93 0.68 3m99A1 LEU 304 HD23 -0.02 0.04 -0.22 -0.04 0.89 0.65 3m99A1 ASP 305 H 0.40 0.13 0.02 -0.55 8.40 8.40 3m99A1 ASP 305 HA 0.17 0.11 0.42 -0.75 4.63 4.58 3m99A1 ASP 305 HB2 -0.04 0.09 0.07 -0.04 2.71 2.79 3m99A1 ASP 305 HB3 0.14 0.21 0.26 -0.04 2.70 3.27 3m99A1 LEU 306 H -0.15 0.44 0.29 -0.55 8.37 8.41 3m99A1 LEU 306 HA -0.34 0.15 0.86 -0.75 4.35 4.26 3m99A1 LEU 306 HB2 -0.43 -0.03 0.05 -0.04 1.64 1.19 3m99A1 LEU 306 HB3 -0.70 0.04 0.01 -0.04 1.64 0.94 3m99A1 LEU 306 HG -0.44 -0.01 -0.06 -0.04 1.64 1.09 3m99A1 LEU 306 HD13 -0.73 0.01 -0.08 -0.04 0.93 0.10 3m99A1 LEU 306 HD23 -1.15 0.01 -0.16 -0.04 0.89 -0.46 3m99A1 SER 307 H -0.30 0.23 0.17 -0.55 8.46 8.01 3m99A1 SER 307 HA -0.25 0.31 1.07 -0.75 4.49 4.86 3m99A1 SER 307 HB2 -0.10 -0.01 0.03 -0.04 3.95 3.83 3m99A1 SER 307 HB3 -0.09 -0.00 0.08 -0.04 3.93 3.87 3m99A1 LEU 308 H -0.22 0.54 0.29 -0.55 8.37 8.43 3m99A1 LEU 308 HA -0.13 0.23 0.98 -0.75 4.35 4.67 3m99A1 LEU 308 HB2 -0.19 -0.02 -0.07 -0.04 1.64 1.32 3m99A1 LEU 308 HB3 -0.16 0.02 -0.03 -0.04 1.64 1.43 3m99A1 LEU 308 HG -0.32 -0.04 -0.31 -0.04 1.64 0.92 3m99A1 LEU 308 HD13 -0.28 -0.01 -0.19 -0.04 0.93 0.41 3m99A1 LEU 308 HD23 -0.42 0.07 -0.27 -0.04 0.89 0.24 3m99A1 ASP 309 H -0.05 0.21 0.22 -0.55 8.40 8.23 3m99A1 ASP 309 HA -0.05 0.15 0.82 -0.75 4.63 4.80 3m99A1 ASP 309 HB2 -0.01 -0.00 0.15 -0.04 2.71 2.80 3m99A1 ASP 309 HB3 -0.01 -0.00 -0.03 -0.04 2.70 2.61 3m99A1 ILE 310 H -0.04 0.27 0.15 -0.55 8.25 8.08 3m99A1 ILE 310 HA -0.04 0.14 0.66 -0.75 4.18 4.19 3m99A1 ILE 310 HB -0.03 -0.02 0.25 -0.04 1.89 2.05 3m99A1 ILE 310 HG12 -0.07 0.09 0.10 -0.04 1.49 1.57 3m99A1 ILE 310 HG13 -0.05 0.06 -0.09 -0.04 1.21 1.09 3m99A1 ILE 310 HG23 -0.03 0.03 -0.07 -0.04 0.93 0.82 3m99A1 ILE 310 HD13 -0.08 -0.03 -0.30 -0.04 0.88 0.43 3m99A1 LYS 311 H -0.01 0.25 -0.12 -0.55 8.42 7.99 3m99A1 LYS 311 HA -0.00 0.16 0.66 -0.75 4.32 4.39 3m99A1 LYS 311 HB2 0.00 0.03 0.01 -0.04 1.87 1.87 3m99A1 LYS 311 HB3 0.00 -0.12 0.16 -0.04 1.79 1.79 3m99A1 LYS 311 HG2 0.00 0.03 -0.04 -0.04 1.46 1.40 3m99A1 LYS 311 HG3 -0.00 0.00 -0.11 -0.04 1.46 1.31 3m99A1 LYS 311 HD2 0.00 0.03 -0.02 -0.04 1.69 1.67 3m99A1 LYS 311 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 3m99A1 LYS 311 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 3m99A1 LYS 311 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 3m99A1 ASP 312 H 0.01 0.16 0.05 -0.55 8.40 8.07 3m99A1 ASP 312 HA 0.01 0.14 0.46 -0.75 4.63 4.49 3m99A1 ASP 312 HB2 0.01 0.01 0.16 -0.04 2.71 2.85 3m99A1 ASP 312 HB3 0.01 0.00 0.24 -0.04 2.70 2.91 3m99A1 LYS 313 H -0.01 0.79 -0.82 -0.55 8.42 7.84 3m99A1 LYS 313 HA 0.01 0.11 0.56 -0.75 4.32 4.24 3m99A1 LYS 313 HB2 -0.02 0.09 0.08 -0.04 1.87 1.97 3m99A1 LYS 313 HB3 -0.00 -0.07 -0.06 -0.04 1.79 1.62 3m99A1 LYS 313 HG2 0.00 0.00 -0.33 -0.04 1.46 1.09 3m99A1 LYS 313 HG3 -0.01 -0.18 -0.20 -0.04 1.46 1.03 3m99A1 LYS 313 HD2 -0.01 0.19 0.05 -0.04 1.69 1.88 3m99A1 LYS 313 HD3 0.00 0.08 -0.25 -0.04 1.68 1.47 3m99A1 LYS 313 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 3m99A1 LYS 313 HE3 0.00 -0.11 -0.05 -0.04 2.99 2.79 3m99A1 LYS 314 H 0.01 0.29 -0.22 -0.55 8.42 7.95 3m99A1 LYS 314 HA -0.01 0.19 0.30 -0.75 4.32 4.05 3m99A1 LYS 314 HB2 0.02 -0.06 0.08 -0.04 1.87 1.87 3m99A1 LYS 314 HB3 0.04 -0.00 0.03 -0.04 1.79 1.81 3m99A1 LYS 314 HG2 0.03 0.06 0.04 -0.04 1.46 1.54 3m99A1 LYS 314 HG3 0.04 -0.01 0.04 -0.04 1.46 1.48 3m99A1 LYS 314 HD2 0.09 0.02 0.05 -0.04 1.69 1.81 3m99A1 LYS 314 HD3 0.04 0.06 0.01 -0.04 1.68 1.75 3m99A1 LYS 314 HE2 0.04 -0.02 0.02 -0.04 2.99 2.99 3m99A1 LYS 314 HE3 0.06 -0.01 0.01 -0.04 2.99 3.01 3m99A1 LYS 315 H 0.01 -0.00 -0.36 -0.55 8.42 7.51 3m99A1 LYS 315 HA -0.04 0.23 1.00 -0.75 4.32 4.75 3m99A1 LYS 315 HB2 0.07 -0.09 0.08 -0.04 1.87 1.88 3m99A1 LYS 315 HB3 0.10 -0.02 0.14 -0.04 1.79 1.97 3m99A1 LYS 315 HG2 0.03 0.08 -0.09 -0.04 1.46 1.44 3m99A1 LYS 315 HG3 0.03 -0.03 -0.03 -0.04 1.46 1.39 3m99A1 LYS 315 HD2 0.07 0.02 0.02 -0.04 1.69 1.76 3m99A1 LYS 315 HD3 0.04 0.03 -0.01 -0.04 1.68 1.70 3m99A1 LYS 315 HE2 0.04 0.01 -0.00 -0.04 2.99 3.00 3m99A1 LYS 315 HE3 0.08 -0.09 -0.00 -0.04 2.99 2.94 3m99A1 LEU 316 H -0.02 0.58 0.26 -0.55 8.37 8.64 3m99A1 LEU 316 HA -0.09 0.12 0.40 -0.75 4.35 4.02 3m99A1 LEU 316 HB2 -0.04 0.11 0.00 -0.04 1.64 1.68 3m99A1 LEU 316 HB3 -0.15 -0.02 0.13 -0.04 1.64 1.56 3m99A1 LEU 316 HG -0.28 -0.05 -0.11 -0.04 1.64 1.16 3m99A1 LEU 316 HD13 -0.15 0.01 -0.08 -0.04 0.93 0.67 3m99A1 LEU 316 HD23 -0.19 0.01 -0.06 -0.04 0.89 0.61 3m99A1 TYR 317 H 0.14 0.11 -0.12 -0.55 8.29 7.87 3m99A1 TYR 317 HA 0.01 0.14 0.51 -0.75 4.56 4.46 3m99A1 TYR 317 HB2 0.05 -0.03 0.06 -0.04 3.06 3.10 3m99A1 TYR 317 HB3 0.11 0.06 0.01 -0.04 2.98 3.12 3m99A1 TYR 317 HD2 0.18 -0.01 0.05 -0.04 7.15 7.34 3m99A1 TYR 317 HE2 0.11 0.11 0.09 -0.04 6.85 7.11 3m99A1 GLU 318 H 0.09 0.20 -0.40 -0.55 8.60 7.94 3m99A1 GLU 318 HA 0.08 0.08 0.52 -0.75 4.29 4.22 3m99A1 GLU 318 HB2 0.02 0.33 0.11 -0.04 2.09 2.51 3m99A1 GLU 318 HB3 0.03 -0.01 0.02 -0.04 1.99 1.99 3m99A1 GLU 318 HG2 0.05 0.05 0.02 -0.04 2.34 2.42 3m99A1 GLU 318 HG3 0.07 -0.08 -0.01 -0.04 2.34 2.28 3m99A1 CYS 319 H -0.04 0.30 -0.16 -0.55 8.50 8.05 3m99A1 CYS 319 HA -0.03 0.07 0.59 -0.75 4.58 4.46 3m99A1 CYS 319 HB2 -0.14 0.13 0.05 -0.04 2.97 2.97 3m99A1 CYS 319 HB3 -0.11 -0.11 0.03 -0.04 2.97 2.74 3m99A1 LEU 320 H -0.13 0.28 -0.32 -0.55 8.37 7.65 3m99A1 LEU 320 HA -0.21 0.09 0.61 -0.75 4.35 4.09 3m99A1 LEU 320 HB2 -0.57 0.02 0.11 -0.04 1.64 1.16 3m99A1 LEU 320 HB3 -1.56 0.03 -0.04 -0.04 1.64 0.03 3m99A1 LEU 320 HG -0.40 -0.03 -0.10 -0.04 1.64 1.07 3m99A1 LEU 320 HD13 -0.49 -0.00 -0.11 -0.04 0.93 0.29 3m99A1 LEU 320 HD23 -0.53 0.00 -0.07 -0.04 0.89 0.25 3m99A1 ASP 321 H 0.06 0.48 -0.07 -0.55 8.40 8.32 3m99A1 ASP 321 HA 0.35 0.09 0.47 -0.75 4.63 4.78 3m99A1 ASP 321 HB2 0.11 0.05 0.23 -0.04 2.71 3.06 3m99A1 ASP 321 HB3 0.12 -0.02 -0.00 -0.04 2.70 2.75 3m99A1 SER 322 H 0.05 0.35 -0.26 -0.55 8.46 8.06 3m99A1 SER 322 HA 0.03 0.04 0.42 -0.75 4.49 4.23 3m99A1 SER 322 HB2 0.03 0.06 0.21 -0.04 3.95 4.21 3m99A1 SER 322 HB3 0.02 -0.02 0.05 -0.04 3.93 3.94 3m99A1 PHE 323 H 0.14 0.39 -0.00 -0.55 8.34 8.31 3m99A1 PHE 323 HA -0.04 -0.02 0.36 -0.75 4.62 4.17 3m99A1 PHE 323 HB2 -0.10 -0.06 0.19 -0.04 3.15 3.14 3m99A1 PHE 323 HB3 -0.13 0.04 0.17 -0.04 3.06 3.09 3m99A1 PHE 323 HD2 -0.10 0.05 -0.05 -0.04 7.28 7.14 3m99A1 PHE 323 HE2 -0.10 -0.02 -0.07 -0.04 7.38 7.15 3m99A1 PHE 323 HZ -0.17 -0.05 -0.10 -0.04 7.32 6.95 3m99A1 HIS 324 H 0.14 0.09 -1.10 -0.55 8.41 7.00 3m99A1 HIS 324 HA -0.25 0.31 0.99 -0.75 4.63 4.92 3m99A1 HIS 324 HB2 0.22 -0.12 0.04 -0.04 3.26 3.36 3m99A1 HIS 324 HB3 0.22 0.06 0.13 -0.04 3.20 3.56 3m99A1 HIS 324 HD2 0.14 -0.09 0.02 -0.04 6.97 6.99 3m99A1 HIS 324 HE1 0.03 -0.09 -0.11 -0.04 7.75 7.53 3m99A1 LYS 325 H -0.01 0.39 0.21 -0.55 8.42 8.45 3m99A1 LYS 325 HA -0.15 -0.01 0.59 -0.75 4.32 3.99 3m99A1 LYS 325 HB2 -0.03 -0.11 0.15 -0.04 1.87 1.84 3m99A1 LYS 325 HB3 0.01 0.02 0.12 -0.04 1.79 1.90 3m99A1 LYS 325 HG2 0.01 -0.18 0.03 -0.04 1.46 1.27 3m99A1 LYS 325 HG3 -0.02 0.39 0.33 -0.04 1.46 2.12 3m99A1 LYS 325 HD2 -0.05 0.10 -0.52 -0.04 1.69 1.18 3m99A1 LYS 325 HD3 -0.02 -0.04 -0.05 -0.04 1.68 1.53 3m99A1 LYS 325 HE2 -0.00 -0.11 -0.01 -0.04 2.99 2.83 3m99A1 LYS 325 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 3m99A1 LYS 326 H -0.10 0.01 0.22 -0.55 8.42 7.99 3m99A1 LYS 326 HA -0.11 0.24 0.56 -0.75 4.32 4.26 3m99A1 LYS 326 HB2 -0.06 -0.07 0.06 -0.04 1.87 1.76 3m99A1 LYS 326 HB3 -0.07 -0.03 -0.01 -0.04 1.79 1.64 3m99A1 LYS 326 HG2 -0.12 0.07 0.01 -0.04 1.46 1.39 3m99A1 LYS 326 HG3 -0.11 -0.03 0.16 -0.04 1.46 1.45 3m99A1 LYS 326 HD2 -0.05 -0.04 0.02 -0.04 1.69 1.57 3m99A1 LYS 326 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.54 3m99A1 LYS 326 HE2 -0.06 0.04 0.00 -0.04 2.99 2.93 3m99A1 LYS 326 HE3 -0.06 0.01 0.03 -0.04 2.99 2.93 3m99A1 GLU 327 H -0.06 0.76 0.39 -0.55 8.60 9.14 3m99A1 GLU 327 HA -0.04 0.09 0.93 -0.75 4.29 4.52 3m99A1 GLU 327 HB2 -0.03 -0.02 -0.04 -0.04 2.09 1.96 3m99A1 GLU 327 HB3 -0.04 0.07 -0.09 -0.04 1.99 1.90 3m99A1 GLU 327 HG2 -0.07 0.25 0.13 -0.04 2.34 2.61 3m99A1 GLU 327 HG3 -0.04 -0.14 0.06 -0.04 2.34 2.17 3m99A1 GLN 328 H -0.03 0.14 0.10 -0.55 8.47 8.14 3m99A1 GLN 328 HA -0.04 0.09 0.44 -0.75 4.36 4.10 3m99A1 GLN 328 HB2 -0.03 -0.08 0.15 -0.04 2.15 2.15 3m99A1 GLN 328 HB3 -0.04 0.08 -0.07 -0.04 2.02 1.95 3m99A1 GLN 328 HG2 -0.03 0.05 0.07 -0.04 2.40 2.44 3m99A1 GLN 328 HG3 -0.03 0.04 0.12 -0.04 2.39 2.48 3m99A1 GLN 328 HE21 -0.02 -0.02 0.03 -0.04 6.97 6.91 3m99A1 GLN 328 HE22 -0.03 0.02 0.02 -0.04 7.69 7.66 3m99A1 LEU 329 H -0.04 0.04 -0.04 -0.55 8.37 7.78 3m99A1 LEU 329 HA -0.03 0.02 0.45 -0.75 4.35 4.04 3m99A1 LEU 329 HB2 -0.03 -0.02 0.06 -0.04 1.64 1.61 3m99A1 LEU 329 HB3 -0.03 0.00 0.08 -0.04 1.64 1.65 3m99A1 LEU 329 HG -0.02 0.03 -0.26 -0.04 1.64 1.35 3m99A1 LEU 329 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.86 3m99A1 LEU 329 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.76 3m99A1 LYS 330 H -0.02 0.11 0.17 -0.55 8.42 8.13 3m99A1 LYS 330 HA -0.13 0.09 0.38 -0.75 4.32 3.91 3m99A1 LYS 330 HB2 0.01 0.06 0.14 -0.04 1.87 2.03 3m99A1 LYS 330 HB3 0.07 -0.05 0.06 -0.04 1.79 1.83 3m99A1 LYS 330 HG2 0.06 -0.03 -0.03 -0.04 1.46 1.42 3m99A1 LYS 330 HG3 -0.29 -0.02 -0.10 -0.04 1.46 1.00 3m99A1 LYS 330 HD2 -0.12 0.03 -0.08 -0.04 1.69 1.47 3m99A1 LYS 330 HD3 -0.04 0.12 -0.07 -0.04 1.68 1.65 3m99A1 LYS 330 HE2 -0.08 -0.02 -0.04 -0.04 2.99 2.81 3m99A1 LYS 330 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.88 3m99A1 ASP 331 H -0.27 0.22 0.06 -0.55 8.40 7.86 3m99A1 ASP 331 HA -0.06 0.16 0.89 -0.75 4.63 4.86 3m99A1 ASP 331 HB2 -0.07 0.08 1.46 -0.04 2.71 4.14 3m99A1 ASP 331 HB3 -0.12 0.04 -1.84 -0.04 2.70 0.74 3m99A1 PHE 332 H 0.14 0.25 0.05 -0.55 8.34 8.22 3m99A1 PHE 332 HA -0.00 0.17 0.90 -0.75 4.62 4.93 3m99A1 PHE 332 HB2 -0.00 0.02 0.18 -0.04 3.15 3.31 3m99A1 PHE 332 HB3 -0.00 0.01 0.08 -0.04 3.06 3.11 3m99A1 PHE 332 HD2 -0.00 0.02 -0.07 -0.04 7.28 7.19 3m99A1 PHE 332 HE2 -0.00 0.01 -0.08 -0.04 7.38 7.26 3m99A1 PHE 332 HZ -0.00 -0.00 -0.07 -0.04 7.32 7.20 3m99A1 ASN 333 H 0.01 0.21 -0.16 -0.55 8.53 8.05 3m99A1 ASN 333 HA 0.02 0.06 0.15 -0.75 4.76 4.23 3m99A1 ASN 333 HB2 0.05 -0.02 -0.10 -0.04 2.88 2.77 3m99A1 ASN 333 HB3 0.05 0.12 -0.00 -0.04 2.79 2.92 3m99A1 ASN 333 HD21 0.02 -0.01 0.01 -0.04 7.03 7.00 3m99A1 ASN 333 HD22 0.03 0.00 -0.01 -0.04 7.74 7.72 3m99A1 ALA 345 HA -0.03 -0.06 0.27 -0.75 4.34 3.77 3m99A1 ALA 345 HB3 -0.03 -0.03 0.12 -0.04 1.41 1.43 3m99A1 ILE 346 H -0.03 0.28 0.17 -0.55 8.25 8.12 3m99A1 ILE 346 HA -0.04 -0.03 0.54 -0.75 4.18 3.89 3m99A1 ILE 346 HB -0.03 0.17 0.02 -0.04 1.89 2.01 3m99A1 ILE 346 HG12 -0.04 0.01 -0.32 -0.04 1.49 1.09 3m99A1 ILE 346 HG13 -0.04 -0.04 -0.10 -0.04 1.21 1.00 3m99A1 ILE 346 HG23 -0.03 -0.03 -0.06 -0.04 0.93 0.78 3m99A1 ILE 346 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.73 3m99A1 LYS 347 H -0.05 0.52 0.25 -0.55 8.42 8.59 3m99A1 LYS 347 HA -0.05 0.32 1.25 -0.75 4.32 5.09 3m99A1 LYS 347 HB2 -0.04 -0.11 -0.02 -0.04 1.87 1.67 3m99A1 LYS 347 HB3 -0.04 0.07 0.13 -0.04 1.79 1.90 3m99A1 LYS 347 HG2 -0.06 0.05 -0.17 -0.04 1.46 1.24 3m99A1 LYS 347 HG3 -0.04 0.10 0.01 -0.04 1.46 1.49 3m99A1 LYS 347 HD2 -0.03 -0.06 -0.05 -0.04 1.69 1.52 3m99A1 LYS 347 HD3 -0.03 -0.01 -0.07 -0.04 1.68 1.53 3m99A1 LYS 347 HE2 -0.04 0.03 -0.09 -0.04 2.99 2.85 3m99A1 LYS 347 HE3 -0.03 -0.00 -0.10 -0.04 2.99 2.82 3m99A1 GLN 348 H -0.07 0.54 0.41 -0.55 8.47 8.81 3m99A1 GLN 348 HA -0.14 0.22 0.87 -0.75 4.36 4.56 3m99A1 GLN 348 HB2 -0.11 -0.10 -0.22 -0.04 2.15 1.68 3m99A1 GLN 348 HB3 -0.09 -0.07 0.01 -0.04 2.02 1.84 3m99A1 GLN 348 HG2 -0.17 0.05 -0.25 -0.04 2.40 1.99 3m99A1 GLN 348 HG3 -0.27 0.24 -0.06 -0.04 2.39 2.26 3m99A1 GLN 348 HE21 -0.29 -0.15 0.02 -0.04 6.97 6.52 3m99A1 GLN 348 HE22 -0.74 0.59 0.16 -0.04 7.69 7.67 3m99A1 LEU 349 H -0.24 0.35 0.17 -0.55 8.37 8.10 3m99A1 LEU 349 HA -0.14 0.16 1.07 -0.75 4.35 4.68 3m99A1 LEU 349 HB2 -0.78 0.44 0.31 -0.04 1.64 1.56 3m99A1 LEU 349 HB3 -0.66 -0.09 0.07 -0.04 1.64 0.92 3m99A1 LEU 349 HG -0.20 -0.08 -0.12 -0.04 1.64 1.21 3m99A1 LEU 349 HD13 -0.25 -0.00 0.05 -0.04 0.93 0.68 3m99A1 LEU 349 HD23 -0.07 -0.02 0.00 -0.04 0.89 0.76 3m99A1 GLY 350 H -0.01 0.30 0.32 -0.55 8.43 8.50 3m99A1 GLY 350 HA2 0.21 0.27 0.78 -0.51 4.01 4.75 3m99A1 GLY 350 HA3 0.15 0.02 0.24 -0.51 4.01 3.91 3m99A1 ILE 351 H 0.14 0.64 0.31 -0.55 8.25 8.79 3m99A1 ILE 351 HA 0.20 0.05 0.75 -0.75 4.18 4.42 3m99A1 ILE 351 HB 0.13 0.03 -0.01 -0.04 1.89 2.00 3m99A1 ILE 351 HG12 0.04 -0.03 -0.08 -0.04 1.49 1.39 3m99A1 ILE 351 HG13 0.19 0.02 -0.06 -0.04 1.21 1.32 3m99A1 ILE 351 HG23 0.22 -0.00 -0.34 -0.04 0.93 0.77 3m99A1 ILE 351 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.77 3m99A1 HIS 352 H 0.28 0.72 0.48 -0.55 8.41 9.35 3m99A1 HIS 352 HA 0.08 0.12 0.83 -0.75 4.63 4.90 3m99A1 HIS 352 HB2 0.08 -0.05 -0.16 -0.04 3.26 3.10 3m99A1 HIS 352 HB3 0.10 0.04 -0.04 -0.04 3.20 3.26 3m99A1 HIS 352 HD2 0.05 0.01 0.02 -0.04 6.97 7.00 3m99A1 HIS 352 HE1 0.03 -0.02 -0.07 -0.04 7.75 7.64 3m99A1 LYS 353 H 0.20 0.37 0.31 -0.55 8.42 8.74 3m99A1 LYS 353 HA -0.02 0.17 0.80 -0.75 4.32 4.52 3m99A1 LYS 353 HB2 0.03 -0.11 0.03 -0.04 1.87 1.78 3m99A1 LYS 353 HB3 -0.01 0.14 0.03 -0.04 1.79 1.91 3m99A1 LYS 353 HG2 -0.13 -0.08 -0.48 -0.04 1.46 0.73 3m99A1 LYS 353 HG3 0.06 -0.02 -0.11 -0.04 1.46 1.35 3m99A1 LYS 353 HD2 -0.03 -0.04 -0.06 -0.04 1.69 1.52 3m99A1 LYS 353 HD3 -0.05 0.05 -0.01 -0.04 1.68 1.64 3m99A1 LYS 353 HE2 -0.18 0.11 0.09 -0.04 2.99 2.97 3m99A1 LYS 353 HE3 -0.44 -0.02 -0.09 -0.04 2.99 2.39 3m99A1 LEU 354 H 0.06 0.14 0.06 -0.55 8.37 8.08 3m99A1 LEU 354 HA 0.20 0.08 0.69 -0.75 4.35 4.57 3m99A1 LEU 354 HB2 0.11 -0.03 0.01 -0.04 1.64 1.69 3m99A1 LEU 354 HB3 0.27 0.15 -0.01 -0.04 1.64 2.01 3m99A1 LEU 354 HG 0.13 -0.05 -0.17 -0.04 1.64 1.51 3m99A1 LEU 354 HD13 0.16 -0.00 -0.09 -0.04 0.93 0.95 3m99A1 LEU 354 HD23 0.19 0.00 -0.09 -0.04 0.89 0.95 3m99A1 PRO 355 HA -0.04 0.26 0.46 -0.51 4.44 4.61 3m99A1 PRO 355 HB2 0.01 0.15 -0.14 -0.04 2.28 2.25 3m99A1 PRO 355 HB3 -0.10 0.10 -0.55 -0.04 2.02 1.43 3m99A1 PRO 355 HG2 0.12 -0.07 -0.56 -0.04 2.03 1.48 3m99A1 PRO 355 HG3 0.14 -0.03 -0.08 -0.04 2.03 2.02 3m99A1 PRO 355 HD2 0.22 0.03 0.07 -0.04 3.68 3.95 3m99A1 PRO 355 HD3 0.25 0.08 0.12 -0.04 3.65 4.06 3m99A1 SER 356 H -0.15 0.44 0.17 -0.55 8.46 8.37 3m99A1 SER 356 HA -0.04 0.04 0.61 -0.75 4.49 4.34 3m99A1 SER 356 HB2 -0.65 -0.07 0.26 -0.04 3.95 3.45 3m99A1 SER 356 HB3 -0.46 -0.09 0.11 -0.04 3.93 3.46 3m99A1 VAL 357 H -0.26 0.45 0.08 -0.55 8.24 7.96 3m99A1 VAL 357 HA 0.19 0.28 1.02 -0.75 4.13 4.86 3m99A1 VAL 357 HB -0.17 -0.02 0.05 -0.04 2.12 1.94 3m99A1 VAL 357 HG13 0.49 -0.02 -0.25 -0.04 0.97 1.15 3m99A1 VAL 357 HG23 -0.17 -0.03 -0.06 -0.04 0.95 0.65 3m99A1 LEU 358 H 0.17 0.62 0.15 -0.55 8.37 8.76 3m99A1 LEU 358 HA 0.07 0.14 0.67 -0.75 4.35 4.48 3m99A1 LEU 358 HB2 -0.35 0.08 -0.05 -0.04 1.64 1.29 3m99A1 LEU 358 HB3 -0.56 -0.02 0.12 -0.04 1.64 1.14 3m99A1 LEU 358 HG -0.27 -0.06 -0.38 -0.04 1.64 0.89 3m99A1 LEU 358 HD13 -0.07 0.01 -0.10 -0.04 0.93 0.73 3m99A1 LEU 358 HD23 -0.62 -0.01 -0.12 -0.04 0.89 0.09 3m99A1 VAL 359 H 0.08 0.28 0.18 -0.55 8.24 8.23 3m99A1 VAL 359 HA -0.34 0.26 0.97 -0.75 4.13 4.27 3m99A1 VAL 359 HB -0.06 0.09 0.29 -0.04 2.12 2.40 3m99A1 VAL 359 HG13 -0.86 -0.02 -0.11 -0.04 0.97 -0.07 3m99A1 VAL 359 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.85 3m99A1 LEU 360 H -0.35 0.67 0.37 -0.55 8.37 8.51 3m99A1 LEU 360 HA -0.29 0.18 1.05 -0.75 4.35 4.53 3m99A1 LEU 360 HB2 -0.24 -0.05 0.10 -0.04 1.64 1.41 3m99A1 LEU 360 HB3 -0.29 0.01 -0.09 -0.04 1.64 1.23 3m99A1 LEU 360 HG -0.27 0.06 -0.26 -0.04 1.64 1.13 3m99A1 LEU 360 HD13 -0.36 -0.01 -0.12 -0.04 0.93 0.40 3m99A1 LEU 360 HD23 -0.34 0.01 -0.17 -0.04 0.89 0.35 3m99A1 GLN 361 H -0.33 0.76 0.29 -0.55 8.47 8.64 3m99A1 GLN 361 HA -0.50 0.20 1.16 -0.75 4.36 4.47 3m99A1 GLN 361 HB2 -0.60 -0.05 0.00 -0.04 2.15 1.47 3m99A1 GLN 361 HB3 -0.54 0.05 0.17 -0.04 2.02 1.65 3m99A1 GLN 361 HG2 -0.73 0.19 -0.05 -0.04 2.40 1.77 3m99A1 GLN 361 HG3 -1.05 -0.13 -0.01 -0.04 2.39 1.15 3m99A1 GLN 361 HE21 -0.19 -0.07 -0.18 -0.04 6.97 6.49 3m99A1 GLN 361 HE22 -0.26 0.27 -0.65 -0.04 7.69 7.02 3m99A1 LEU 362 H -0.33 0.75 0.29 -0.55 8.37 8.53 3m99A1 LEU 362 HA -0.19 0.05 0.80 -0.75 4.35 4.25 3m99A1 LEU 362 HB2 -0.09 0.17 0.25 -0.04 1.64 1.93 3m99A1 LEU 362 HB3 -0.09 -0.01 -0.02 -0.04 1.64 1.48 3m99A1 LEU 362 HG -0.19 -0.01 -0.17 -0.04 1.64 1.23 3m99A1 LEU 362 HD13 -0.10 0.04 -0.06 -0.04 0.93 0.77 3m99A1 LEU 362 HD23 -0.18 -0.03 -0.23 -0.04 0.89 0.41 3m99A1 LYS 363 H -0.13 0.58 0.33 -0.55 8.42 8.65 3m99A1 LYS 363 HA -0.18 -0.05 0.53 -0.75 4.32 3.88 3m99A1 LYS 363 HB2 -0.08 -0.01 0.27 -0.04 1.87 2.01 3m99A1 LYS 363 HB3 -0.08 0.03 0.07 -0.04 1.79 1.77 3m99A1 LYS 363 HG2 -0.09 -0.05 -0.01 -0.04 1.46 1.27 3m99A1 LYS 363 HG3 -0.13 0.06 0.04 -0.04 1.46 1.39 3m99A1 LYS 363 HD2 -0.06 0.01 -0.23 -0.04 1.69 1.37 3m99A1 LYS 363 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 3m99A1 LYS 363 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 3m99A1 LYS 363 HE3 -0.06 -0.01 -0.10 -0.04 2.99 2.77 3m99A1 ARG 364 H -0.53 0.09 0.30 -0.55 8.46 7.77 3m99A1 ARG 364 HA -0.11 0.23 0.94 -0.75 4.34 4.64 3m99A1 ARG 364 HB2 -0.55 0.01 0.15 -0.04 1.90 1.47 3m99A1 ARG 364 HB3 -0.21 -0.09 0.10 -0.04 1.80 1.57 3m99A1 ARG 364 HG2 -0.03 -0.04 0.03 -0.04 1.67 1.59 3m99A1 ARG 364 HG3 -0.03 0.19 0.18 -0.04 1.67 1.97 3m99A1 ARG 364 HD2 -0.06 -0.09 -0.58 -0.04 3.22 2.44 3m99A1 ARG 364 HD3 0.06 0.02 -0.07 -0.04 3.22 3.19 3m99A1 PHE 365 H -0.37 0.02 0.08 -0.55 8.34 7.51 3m99A1 PHE 365 HA -0.07 0.46 1.06 -0.75 4.62 5.31 3m99A1 PHE 365 HB2 -0.05 -0.02 -0.02 -0.04 3.15 3.02 3m99A1 PHE 365 HB3 -0.12 0.04 0.16 -0.04 3.06 3.10 3m99A1 PHE 365 HD2 -0.08 0.12 -0.21 -0.04 7.28 7.07 3m99A1 PHE 365 HE2 -0.31 -0.02 -0.06 -0.04 7.38 6.95 3m99A1 PHE 365 HZ -0.60 -0.02 -0.05 -0.04 7.32 6.62 3m99A1 GLU 366 H 0.03 0.29 0.29 -0.55 8.60 8.66 3m99A1 GLU 366 HA 0.08 0.15 0.42 -0.75 4.29 4.19 3m99A1 GLU 366 HB2 0.02 -0.10 -0.09 -0.04 2.09 1.87 3m99A1 GLU 366 HB3 0.05 -0.00 0.05 -0.04 1.99 2.04 3m99A1 GLU 366 HG2 0.03 0.42 -0.44 -0.04 2.34 2.31 3m99A1 GLU 366 HG3 0.03 -0.05 -0.50 -0.04 2.34 1.78 3m99A1 HIS 367 H 0.14 0.23 -0.02 -0.55 8.41 8.22 3m99A1 HIS 367 HA 0.02 0.29 0.66 -0.75 4.63 4.84 3m99A1 HIS 367 HB2 0.02 0.01 0.13 -0.04 3.26 3.38 3m99A1 HIS 367 HB3 0.01 0.06 0.04 -0.04 3.20 3.27 3m99A1 HIS 367 HD2 0.05 -0.03 -0.23 -0.04 6.97 6.71 3m99A1 HIS 367 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 3m99A1 LEU 368 H 0.01 0.21 -0.07 -0.55 8.37 7.97 3m99A1 LEU 368 HA 0.04 0.16 -0.05 -0.75 4.35 3.75 3m99A1 LEU 368 HB2 0.01 -0.07 0.01 -0.04 1.64 1.55 3m99A1 LEU 368 HB3 0.01 0.05 -0.10 -0.04 1.64 1.56 3m99A1 LEU 368 HG 0.02 -0.11 -0.16 -0.04 1.64 1.35 3m99A1 LEU 368 HD13 0.01 0.01 -0.10 -0.04 0.93 0.81 3m99A1 LEU 368 HD23 0.03 0.04 -0.09 -0.04 0.89 0.82 3m99A1 LEU 369 H 0.02 -0.15 -0.02 -0.55 8.37 7.67 3m99A1 LEU 369 HA 0.02 0.32 1.02 -0.75 4.35 4.95 3m99A1 LEU 369 HB2 0.01 -0.15 0.17 -0.04 1.64 1.62 3m99A1 LEU 369 HB3 0.01 0.05 0.06 -0.04 1.64 1.72 3m99A1 LEU 369 HG 0.01 -0.05 -0.19 -0.04 1.64 1.37 3m99A1 LEU 369 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 3m99A1 LEU 369 HD23 0.01 0.05 0.03 -0.04 0.89 0.93 3m99A1 ASN 370 H 0.02 -0.02 0.09 -0.55 8.53 8.07 3m99A1 ASN 370 HA 0.02 0.27 0.80 -0.75 4.76 5.09 3m99A1 ASN 370 HB2 0.01 -0.12 0.19 -0.04 2.88 2.92 3m99A1 ASN 370 HB3 0.01 0.08 0.06 -0.04 2.79 2.90 3m99A1 ASN 370 HD21 0.00 0.04 -0.00 -0.04 7.03 7.03 3m99A1 ASN 370 HD22 0.00 -0.04 0.03 -0.04 7.74 7.69 3m99A1 GLY 371 H 0.03 0.08 0.02 -0.55 8.43 8.01 3m99A1 GLY 371 HA2 0.13 0.27 0.57 -0.51 4.01 4.47 3m99A1 GLY 371 HA3 0.07 0.06 0.32 -0.51 4.01 3.95 3m99A1 SER 372 H 0.03 -0.05 -0.13 -0.55 8.46 7.76 3m99A1 SER 372 HA -0.02 0.10 0.45 -0.75 4.49 4.27 3m99A1 SER 372 HB2 -0.00 0.06 0.09 -0.04 3.95 4.05 3m99A1 SER 372 HB3 0.00 -0.27 0.12 -0.04 3.93 3.74 3m99A1 ASN 373 H -0.06 0.14 0.18 -0.55 8.53 8.24 3m99A1 ASN 373 HA -0.18 0.30 0.91 -0.75 4.76 5.05 3m99A1 ASN 373 HB2 -0.09 -0.05 0.25 -0.04 2.88 2.94 3m99A1 ASN 373 HB3 -0.16 -0.05 0.09 -0.04 2.79 2.63 3m99A1 ASN 373 HD21 -0.16 0.02 -0.02 -0.04 7.03 6.84 3m99A1 ASN 373 HD22 -0.27 0.05 0.04 -0.04 7.74 7.51 3m99A1 ARG 374 H -0.07 0.29 0.16 -0.55 8.46 8.29 3m99A1 ARG 374 HA -0.02 0.16 0.89 -0.75 4.34 4.61 3m99A1 ARG 374 HB2 0.00 -0.00 -0.05 -0.04 1.90 1.81 3m99A1 ARG 374 HB3 0.01 0.08 0.04 -0.04 1.80 1.88 3m99A1 ARG 374 HG2 -0.02 -0.04 -0.34 -0.04 1.67 1.23 3m99A1 ARG 374 HG3 -0.01 -0.07 -0.15 -0.04 1.67 1.40 3m99A1 ARG 374 HD2 0.00 0.06 -0.06 -0.04 3.22 3.18 3m99A1 ARG 374 HD3 0.00 0.04 -0.04 -0.04 3.22 3.18 3m99A1 LYS 375 H 0.02 0.15 0.21 -0.55 8.42 8.24 3m99A1 LYS 375 HA 0.14 0.40 1.05 -0.75 4.32 5.15 3m99A1 LYS 375 HB2 0.10 0.11 -0.04 -0.04 1.87 2.00 3m99A1 LYS 375 HB3 0.07 -0.07 -0.02 -0.04 1.79 1.73 3m99A1 LYS 375 HG2 0.03 0.00 0.04 -0.04 1.46 1.49 3m99A1 LYS 375 HG3 0.02 -0.11 0.16 -0.04 1.46 1.49 3m99A1 LYS 375 HD2 0.03 -0.02 -0.07 -0.04 1.69 1.59 3m99A1 LYS 375 HD3 0.05 0.07 -0.17 -0.04 1.68 1.59 3m99A1 LYS 375 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 3m99A1 LYS 375 HE3 0.01 -0.04 0.04 -0.04 2.99 2.96 3m99A1 LEU 376 H 0.06 0.58 0.33 -0.55 8.37 8.79 3m99A1 LEU 376 HA 0.03 0.06 0.95 -0.75 4.35 4.64 3m99A1 LEU 376 HB2 -0.01 0.03 0.27 -0.04 1.64 1.89 3m99A1 LEU 376 HB3 0.01 -0.02 0.09 -0.04 1.64 1.68 3m99A1 LEU 376 HG 0.02 -0.02 -0.32 -0.04 1.64 1.27 3m99A1 LEU 376 HD13 -0.01 0.06 -0.03 -0.04 0.93 0.90 3m99A1 LEU 376 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 3m99A1 ASP 377 H 0.03 0.14 0.11 -0.55 8.40 8.13 3m99A1 ASP 377 HA 0.06 0.26 0.82 -0.75 4.63 5.02 3m99A1 ASP 377 HB2 0.04 -0.02 0.03 -0.04 2.71 2.72 3m99A1 ASP 377 HB3 0.05 -0.01 0.13 -0.04 2.70 2.82 3m99A1 ASP 378 H 0.03 0.04 -0.13 -0.55 8.40 7.80 3m99A1 ASP 378 HA 0.06 -0.01 0.44 -0.75 4.63 4.37 3m99A1 ASP 378 HB2 0.01 0.05 0.01 -0.04 2.71 2.74 3m99A1 ASP 378 HB3 0.02 0.06 -0.09 -0.04 2.70 2.65 3m99A1 PHE 379 H 0.19 0.07 0.21 -0.55 8.34 8.26 3m99A1 PHE 379 HA 0.02 0.05 0.54 -0.75 4.62 4.48 3m99A1 PHE 379 HB2 -0.00 0.01 0.02 -0.04 3.15 3.14 3m99A1 PHE 379 HB3 -0.01 -0.07 0.11 -0.04 3.06 3.05 3m99A1 PHE 379 HD2 -0.01 -0.04 -0.25 -0.04 7.28 6.94 3m99A1 PHE 379 HE2 -0.10 -0.11 -0.08 -0.04 7.38 7.04 3m99A1 PHE 379 HZ -0.23 0.13 0.05 -0.04 7.32 7.23 3m99A1 ILE 380 H -0.42 0.20 0.18 -0.55 8.25 7.66 3m99A1 ILE 380 HA -0.34 0.42 0.94 -0.75 4.18 4.44 3m99A1 ILE 380 HB -0.14 -0.04 0.04 -0.04 1.89 1.70 3m99A1 ILE 380 HG12 -0.10 0.06 -0.39 -0.04 1.49 1.02 3m99A1 ILE 380 HG13 -0.09 0.10 -0.36 -0.04 1.21 0.82 3m99A1 ILE 380 HG23 -0.11 -0.02 -0.43 -0.04 0.93 0.33 3m99A1 ILE 380 HD13 -0.07 -0.02 -0.17 -0.04 0.88 0.58 3m99A1 GLU 381 H -0.35 0.56 0.32 -0.55 8.60 8.58 3m99A1 GLU 381 HA -0.71 0.18 0.78 -0.75 4.29 3.78 3m99A1 GLU 381 HB2 -0.13 0.06 0.05 -0.04 2.09 2.02 3m99A1 GLU 381 HB3 -0.01 0.02 0.08 -0.04 1.99 2.04 3m99A1 GLU 381 HG2 -0.06 0.09 0.12 -0.04 2.34 2.45 3m99A1 GLU 381 HG3 -0.04 -0.13 0.08 -0.04 2.34 2.22 3m99A1 PHE 382 H -1.23 0.27 0.25 -0.55 8.34 7.08 3m99A1 PHE 382 HA -0.06 0.04 0.85 -0.75 4.62 4.70 3m99A1 PHE 382 HB2 0.05 0.09 -0.04 -0.04 3.15 3.21 3m99A1 PHE 382 HB3 -0.06 -0.02 -0.00 -0.04 3.06 2.94 3m99A1 PHE 382 HD2 -0.13 0.07 -0.06 -0.04 7.28 7.12 3m99A1 PHE 382 HE2 -0.18 0.10 0.02 -0.04 7.38 7.27 3m99A1 PHE 382 HZ -0.16 0.07 0.01 -0.04 7.32 7.20 3m99A1 PRO 383 HA 0.10 0.08 0.47 -0.51 4.44 4.57 3m99A1 PRO 383 HB2 0.24 0.12 0.01 -0.04 2.28 2.61 3m99A1 PRO 383 HB3 0.24 -0.01 0.08 -0.04 2.02 2.29 3m99A1 PRO 383 HG2 0.25 0.00 -0.36 -0.04 2.03 1.88 3m99A1 PRO 383 HG3 0.04 -0.00 -0.01 -0.04 2.03 2.02 3m99A1 PRO 383 HD2 0.26 0.12 0.08 -0.04 3.68 4.09 3m99A1 PRO 383 HD3 0.01 0.05 0.20 -0.04 3.65 3.88 3m99A1 THR 384 H 0.11 0.10 0.18 -0.55 8.28 8.12 3m99A1 THR 384 HA 0.06 0.13 0.55 -0.75 4.39 4.38 3m99A1 THR 384 HB 0.06 -0.01 0.15 -0.04 4.32 4.48 3m99A1 THR 384 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.05 3m99A1 TYR 385 H 0.24 0.07 0.01 -0.55 8.29 8.06 3m99A1 TYR 385 HA 0.26 0.28 0.86 -0.75 4.56 5.21 3m99A1 TYR 385 HB2 0.14 -0.09 0.08 -0.04 3.06 3.14 3m99A1 TYR 385 HB3 0.15 0.05 -0.01 -0.04 2.98 3.13 3m99A1 TYR 385 HD2 0.12 0.07 -0.02 -0.04 7.15 7.27 3m99A1 TYR 385 HE2 0.08 -0.01 -0.04 -0.04 6.85 6.83 3m99A1 LEU 386 H 0.42 0.50 0.14 -0.55 8.37 8.88 3m99A1 LEU 386 HA 0.21 0.12 0.82 -0.75 4.35 4.75 3m99A1 LEU 386 HB2 -0.15 0.05 -0.14 -0.04 1.64 1.35 3m99A1 LEU 386 HB3 -0.10 -0.03 0.00 -0.04 1.64 1.47 3m99A1 LEU 386 HG -0.08 0.03 -0.53 -0.04 1.64 1.01 3m99A1 LEU 386 HD13 -0.42 -0.02 -0.03 -0.04 0.93 0.42 3m99A1 LEU 386 HD23 -0.77 0.00 -0.16 -0.04 0.89 -0.08 3m99A1 ASN 387 H 0.36 0.17 0.20 -0.55 8.53 8.72 3m99A1 ASN 387 HA 0.19 0.35 1.03 -0.75 4.76 5.57 3m99A1 ASN 387 HB2 0.17 0.03 0.04 -0.04 2.88 3.08 3m99A1 ASN 387 HB3 0.19 0.00 0.08 -0.04 2.79 3.02 3m99A1 ASN 387 HD21 0.03 -0.01 0.02 -0.04 7.03 7.03 3m99A1 ASN 387 HD22 0.05 0.04 -0.02 -0.04 7.74 7.78 3m99A1 MET 388 H 0.15 0.45 0.31 -0.55 8.47 8.83 3m99A1 MET 388 HA 0.28 0.19 0.84 -0.75 4.52 5.07 3m99A1 MET 388 HB2 0.21 0.09 0.02 -0.04 2.15 2.43 3m99A1 MET 388 HB3 0.17 -0.00 0.07 -0.04 2.03 2.22 3m99A1 MET 388 HG2 0.14 -0.06 -0.44 -0.04 2.63 2.22 3m99A1 MET 388 HG3 0.20 0.05 -0.13 -0.04 2.56 2.64 3m99A1 MET 388 HE3 -0.00 0.02 -0.17 -0.04 2.10 1.91 3m99A1 LYS 389 H 0.04 0.01 0.00 -0.55 8.42 7.92 3m99A1 LYS 389 HA -0.01 0.16 0.23 -0.75 4.32 3.94 3m99A1 LYS 389 HB2 -0.02 0.27 -0.26 -0.04 1.87 1.81 3m99A1 LYS 389 HB3 0.00 -0.15 -0.14 -0.04 1.79 1.46 3m99A1 LYS 389 HG2 -0.01 -0.16 -0.03 -0.04 1.46 1.23 3m99A1 LYS 389 HG3 -0.08 0.06 -0.19 -0.04 1.46 1.21 3m99A1 LYS 389 HD2 -0.03 0.27 -0.08 -0.04 1.69 1.80 3m99A1 LYS 389 HD3 -0.01 -0.11 -0.05 -0.04 1.68 1.47 3m99A1 LYS 389 HE2 -0.03 -0.08 -0.04 -0.04 2.99 2.80 3m99A1 LYS 389 HE3 -0.05 0.04 -0.06 -0.04 2.99 2.87 3m99A1 ASN 390 H -0.29 -0.03 -0.50 -0.55 8.53 7.16 3m99A1 ASN 390 HA -0.22 0.26 0.56 -0.75 4.76 4.60 3m99A1 ASN 390 HB2 -0.77 -0.05 -0.03 -0.04 2.88 1.98 3m99A1 ASN 390 HB3 -0.44 0.05 0.07 -0.04 2.79 2.42 3m99A1 ASN 390 HD21 -0.10 -0.02 -0.03 -0.04 7.03 6.84 3m99A1 ASN 390 HD22 -0.14 -0.02 -0.03 -0.04 7.74 7.51 3m99A1 TYR 391 H -0.25 0.44 -0.28 -0.55 8.29 7.64 3m99A1 TYR 391 HA -0.80 0.29 0.92 -0.75 4.56 4.22 3m99A1 TYR 391 HB2 -0.07 -0.02 0.02 -0.04 3.06 2.96 3m99A1 TYR 391 HB3 -0.08 0.02 0.10 -0.04 2.98 2.98 3m99A1 TYR 391 HD2 -0.06 0.09 -0.07 -0.04 7.15 7.06 3m99A1 TYR 391 HE2 0.12 0.04 -0.14 -0.04 6.85 6.82 3m99A1 CYS 392 H -0.08 0.18 -0.17 -0.55 8.50 7.88 3m99A1 CYS 392 HA 0.06 0.07 0.80 -0.75 4.58 4.77 3m99A1 CYS 392 HB2 0.01 0.06 -0.11 -0.04 2.97 2.89 3m99A1 CYS 392 HB3 0.04 0.10 -0.00 -0.04 2.97 3.07 3m99A1 SER 393 H 0.10 0.53 0.15 -0.55 8.46 8.69 3m99A1 SER 393 HA 0.12 0.19 0.44 -0.75 4.49 4.48 3m99A1 SER 393 HB2 0.15 0.03 0.05 -0.04 3.95 4.14 3m99A1 SER 393 HB3 0.10 -0.03 0.02 -0.04 3.93 3.98 3m99A1 VAL 406 HA -0.00 -0.07 0.23 -0.75 4.13 3.53 3m99A1 VAL 406 HB -0.01 -0.08 -0.09 -0.04 2.12 1.91 3m99A1 VAL 406 HG13 0.00 -0.01 0.17 -0.04 0.97 1.10 3m99A1 VAL 406 HG23 -0.00 0.02 3.03 -0.04 0.95 3.95 3m99A1 PRO 407 HA -0.00 0.04 0.59 -0.51 4.44 4.56 3m99A1 PRO 407 HB2 -0.00 0.00 -0.02 -0.04 2.28 2.22 3m99A1 PRO 407 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 3m99A1 PRO 407 HG2 0.00 0.01 0.07 -0.04 2.03 2.08 3m99A1 PRO 407 HG3 -0.00 0.04 0.06 -0.04 2.03 2.08 3m99A1 PRO 407 HD2 0.00 0.16 0.22 -0.04 3.68 4.02 3m99A1 PRO 407 HD3 0.00 0.12 0.14 -0.04 3.65 3.87 3m99A1 ASP 408 H -0.00 0.14 0.17 -0.55 8.40 8.17 3m99A1 ASP 408 HA 0.01 -0.08 0.37 -0.75 4.63 4.18 3m99A1 ASP 408 HB2 -0.00 0.05 0.12 -0.04 2.71 2.83 3m99A1 ASP 408 HB3 0.01 -0.03 0.01 -0.04 2.70 2.65 3m99A1 ILE 409 H 0.04 -0.02 0.20 -0.55 8.25 7.92 3m99A1 ILE 409 HA -0.01 0.26 1.02 -0.75 4.18 4.69 3m99A1 ILE 409 HB 0.09 -0.18 0.15 -0.04 1.89 1.91 3m99A1 ILE 409 HG12 0.01 0.07 -0.21 -0.04 1.49 1.32 3m99A1 ILE 409 HG13 0.03 0.09 -0.07 -0.04 1.21 1.22 3m99A1 ILE 409 HG23 -0.03 0.00 -0.06 -0.04 0.93 0.80 3m99A1 ILE 409 HD13 0.03 -0.00 -0.06 -0.04 0.88 0.81 3m99A1 ILE 410 H -0.02 0.78 0.31 -0.55 8.25 8.76 3m99A1 ILE 410 HA 0.16 0.29 0.96 -0.75 4.18 4.83 3m99A1 ILE 410 HB 0.01 -0.03 0.13 -0.04 1.89 1.96 3m99A1 ILE 410 HG12 0.09 -0.01 -0.17 -0.04 1.49 1.36 3m99A1 ILE 410 HG13 0.05 -0.16 -0.32 -0.04 1.21 0.74 3m99A1 ILE 410 HG23 0.14 0.00 -0.20 -0.04 0.93 0.83 3m99A1 ILE 410 HD13 -0.00 0.01 -0.08 -0.04 0.88 0.77 3m99A1 TYR 411 H 0.36 0.68 0.40 -0.55 8.29 9.19 3m99A1 TYR 411 HA 0.18 0.15 0.88 -0.75 4.56 5.02 3m99A1 TYR 411 HB2 0.13 -0.02 0.06 -0.04 3.06 3.18 3m99A1 TYR 411 HB3 0.36 -0.01 -0.12 -0.04 2.98 3.17 3m99A1 TYR 411 HD2 0.11 0.01 -0.46 -0.04 7.15 6.77 3m99A1 TYR 411 HE2 0.05 0.10 -0.17 -0.04 6.85 6.79 3m99A1 GLU 412 H 0.37 0.77 0.29 -0.55 8.60 9.48 3m99A1 GLU 412 HA 0.24 0.18 1.12 -0.75 4.29 5.07 3m99A1 GLU 412 HB2 0.35 -0.04 -0.04 -0.04 2.09 2.32 3m99A1 GLU 412 HB3 0.17 0.01 0.10 -0.04 1.99 2.23 3m99A1 GLU 412 HG2 -0.03 0.17 -0.20 -0.04 2.34 2.24 3m99A1 GLU 412 HG3 -0.20 -0.00 0.09 -0.04 2.34 2.19 3m99A1 LEU 413 H -0.09 0.55 0.27 -0.55 8.37 8.55 3m99A1 LEU 413 HA -0.72 0.02 0.57 -0.75 4.35 3.47 3m99A1 LEU 413 HB2 -0.20 0.12 0.14 -0.04 1.64 1.65 3m99A1 LEU 413 HB3 0.09 -0.03 0.22 -0.04 1.64 1.87 3m99A1 LEU 413 HG 0.24 -0.02 -0.28 -0.04 1.64 1.54 3m99A1 LEU 413 HD13 -0.58 0.02 -0.00 -0.04 0.93 0.33 3m99A1 LEU 413 HD23 0.11 0.00 -0.14 -0.04 0.89 0.82 3m99A1 ILE 414 H -0.07 0.70 0.61 -0.55 8.25 8.94 3m99A1 ILE 414 HA -0.08 0.17 1.02 -0.75 4.18 4.54 3m99A1 ILE 414 HB 0.10 0.02 0.14 -0.04 1.89 2.11 3m99A1 ILE 414 HG12 0.09 0.01 0.01 -0.04 1.49 1.56 3m99A1 ILE 414 HG13 0.09 -0.05 0.07 -0.04 1.21 1.27 3m99A1 ILE 414 HG23 0.04 -0.00 -0.07 -0.04 0.93 0.86 3m99A1 ILE 414 HD13 -0.04 0.07 -0.02 -0.04 0.88 0.84 3m99A1 GLY 415 H 0.12 0.27 0.41 -0.55 8.43 8.68 3m99A1 GLY 415 HA2 0.24 0.37 1.11 -0.51 4.01 5.22 3m99A1 GLY 415 HA3 -0.01 -0.01 0.32 -0.51 4.01 3.79 3m99A1 ILE 416 H 0.23 0.66 0.41 -0.55 8.25 9.01 3m99A1 ILE 416 HA 0.03 0.27 1.04 -0.75 4.18 4.76 3m99A1 ILE 416 HB -0.00 -0.02 0.09 -0.04 1.89 1.92 3m99A1 ILE 416 HG12 -0.38 0.06 0.13 -0.04 1.49 1.26 3m99A1 ILE 416 HG13 -0.10 -0.05 -0.47 -0.04 1.21 0.55 3m99A1 ILE 416 HG23 -0.22 -0.00 -0.21 -0.04 0.93 0.46 3m99A1 ILE 416 HD13 -0.53 -0.01 -0.09 -0.04 0.88 0.21 3m99A1 VAL 417 H 0.05 0.51 0.30 -0.55 8.24 8.55 3m99A1 VAL 417 HA 0.22 0.41 1.17 -0.75 4.13 5.17 3m99A1 VAL 417 HB 0.11 -0.15 0.21 -0.04 2.12 2.25 3m99A1 VAL 417 HG13 0.30 -0.00 -0.14 -0.04 0.97 1.08 3m99A1 VAL 417 HG23 0.15 0.01 -0.15 -0.04 0.95 0.92 3m99A1 SER 418 H 0.25 0.55 0.29 -0.55 8.46 9.01 3m99A1 SER 418 HA 0.17 0.13 1.17 -0.75 4.49 5.20 3m99A1 SER 418 HB2 0.06 0.28 0.13 -0.04 3.95 4.38 3m99A1 SER 418 HB3 0.03 -0.06 -0.03 -0.04 3.93 3.83 3m99A1 HIS 419 H 0.21 0.28 0.22 -0.55 8.41 8.58 3m99A1 HIS 419 HA -0.08 0.20 1.06 -0.75 4.63 5.06 3m99A1 HIS 419 HB2 -0.15 -0.07 0.01 -0.04 3.26 3.02 3m99A1 HIS 419 HB3 -0.10 0.04 0.07 -0.04 3.20 3.16 3m99A1 HIS 419 HD2 -1.27 -0.05 -0.08 -0.04 6.97 5.53 3m99A1 HIS 419 HE1 -0.07 0.03 -0.58 -0.04 7.75 7.08 3m99A1 LYS 420 H -0.65 0.48 0.33 -0.55 8.42 8.03 3m99A1 LYS 420 HA -0.16 0.15 0.83 -0.75 4.32 4.38 3m99A1 LYS 420 HB2 -0.05 -0.01 0.04 -0.04 1.87 1.81 3m99A1 LYS 420 HB3 -0.04 -0.03 0.08 -0.04 1.79 1.75 3m99A1 LYS 420 HG2 0.01 0.15 -0.38 -0.04 1.46 1.20 3m99A1 LYS 420 HG3 -0.00 0.04 -0.34 -0.04 1.46 1.12 3m99A1 LYS 420 HD2 0.11 -0.02 -0.09 -0.04 1.69 1.64 3m99A1 LYS 420 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.62 3m99A1 LYS 420 HE2 0.08 0.01 -0.09 -0.04 2.99 2.94 3m99A1 LYS 420 HE3 0.15 -0.01 -0.12 -0.04 2.99 2.97 3m99A1 GLY 421 H -0.10 0.15 0.13 -0.55 8.43 8.07 3m99A1 GLY 421 HA2 -0.06 0.01 0.29 -0.51 4.01 3.74 3m99A1 GLY 421 HA3 -0.11 0.18 0.75 -0.51 4.01 4.31 3m99A1 THR 422 H -0.03 0.21 0.09 -0.55 8.28 7.99 3m99A1 THR 422 HA 0.01 0.15 0.61 -0.75 4.39 4.41 3m99A1 THR 422 HB -0.03 -0.03 0.08 -0.04 4.32 4.30 3m99A1 THR 422 HG23 -0.02 0.02 0.02 -0.04 1.22 1.19 3m99A1 VAL 423 H -0.05 0.15 0.05 -0.55 8.24 7.84 3m99A1 VAL 423 HA -0.24 0.09 0.12 -0.75 4.13 3.35 3m99A1 VAL 423 HB -0.17 -0.10 0.11 -0.04 2.12 1.92 3m99A1 VAL 423 HG13 -0.53 0.00 -0.16 -0.04 0.97 0.25 3m99A1 VAL 423 HG23 -0.08 0.03 -0.35 -0.04 0.95 0.51 3m99A1 ASN 424 H -0.12 0.07 -0.04 -0.55 8.53 7.89 3m99A1 ASN 424 HA -0.18 0.11 0.37 -0.75 4.76 4.31 3m99A1 ASN 424 HB2 -0.07 0.00 0.01 -0.04 2.88 2.77 3m99A1 ASN 424 HB3 -0.08 0.05 0.10 -0.04 2.79 2.81 3m99A1 ASN 424 HD21 -0.08 -0.00 0.06 -0.04 7.03 6.96 3m99A1 ASN 424 HD22 -0.07 0.02 0.04 -0.04 7.74 7.68 3m99A1 GLU 425 H -0.05 0.13 -0.55 -0.55 8.60 7.58 3m99A1 GLU 425 HA -0.02 0.21 0.86 -0.75 4.29 4.59 3m99A1 GLU 425 HB2 -0.03 -0.09 0.11 -0.04 2.09 2.05 3m99A1 GLU 425 HB3 -0.01 0.03 0.13 -0.04 1.99 2.10 3m99A1 GLU 425 HG2 -0.03 0.12 -0.12 -0.04 2.34 2.28 3m99A1 GLU 425 HG3 -0.04 -0.18 -0.54 -0.04 2.34 1.54 3m99A1 GLY 426 H 0.01 0.13 -0.06 -0.55 8.43 7.96 3m99A1 GLY 426 HA2 -0.08 0.06 0.51 -0.51 4.01 4.00 3m99A1 GLY 426 HA3 0.01 0.02 0.29 -0.51 4.01 3.83 3m99A1 HIS 427 H -0.41 0.43 0.28 -0.55 8.41 8.16 3m99A1 HIS 427 HA -0.03 -0.00 0.61 -0.75 4.63 4.45 3m99A1 HIS 427 HB2 -0.06 0.08 -0.10 -0.04 3.26 3.14 3m99A1 HIS 427 HB3 -0.12 -0.01 0.06 -0.04 3.20 3.09 3m99A1 HIS 427 HD2 0.01 -0.03 -0.16 -0.04 6.97 6.75 3m99A1 HIS 427 HE1 0.06 -0.09 -0.00 -0.04 7.75 7.68 3m99A1 TYR 428 H -0.15 0.07 0.11 -0.55 8.29 7.77 3m99A1 TYR 428 HA 0.02 0.30 1.03 -0.75 4.56 5.15 3m99A1 TYR 428 HB2 0.06 -0.09 -0.16 -0.04 3.06 2.84 3m99A1 TYR 428 HB3 0.11 0.07 -0.07 -0.04 2.98 3.05 3m99A1 TYR 428 HD2 0.26 0.02 -0.15 -0.04 7.15 7.24 3m99A1 TYR 428 HE2 0.16 0.26 -0.01 -0.04 6.85 7.21 3m99A1 ILE 429 H 0.21 0.60 0.40 -0.55 8.25 8.91 3m99A1 ILE 429 HA 0.09 0.35 1.09 -0.75 4.18 4.95 3m99A1 ILE 429 HB 0.29 -0.04 0.07 -0.04 1.89 2.17 3m99A1 ILE 429 HG12 0.07 -0.04 -0.36 -0.04 1.49 1.12 3m99A1 ILE 429 HG13 0.18 -0.03 -0.10 -0.04 1.21 1.22 3m99A1 ILE 429 HG23 0.16 0.02 -0.14 -0.04 0.93 0.94 3m99A1 ILE 429 HD13 0.11 0.07 -0.01 -0.04 0.88 1.00 3m99A1 ALA 430 H 0.14 0.37 0.28 -0.55 8.40 8.64 3m99A1 ALA 430 HA 0.27 0.32 1.25 -0.75 4.34 5.42 3m99A1 ALA 430 HB3 0.05 0.02 0.13 -0.04 1.41 1.57 3m99A1 PHE 431 H 0.39 0.75 0.43 -0.55 8.34 9.36 3m99A1 PHE 431 HA 0.33 0.44 1.03 -0.75 4.62 5.66 3m99A1 PHE 431 HB2 0.05 -0.05 0.16 -0.04 3.15 3.26 3m99A1 PHE 431 HB3 0.11 -0.00 -0.02 -0.04 3.06 3.11 3m99A1 PHE 431 HD2 0.01 -0.04 -0.36 -0.04 7.28 6.85 3m99A1 PHE 431 HE2 0.02 -0.05 -0.18 -0.04 7.38 7.13 3m99A1 PHE 431 HZ 0.03 -0.02 -0.11 -0.04 7.32 7.17 3m99A1 CYS 432 H 0.50 0.43 0.29 -0.55 8.50 9.17 3m99A1 CYS 432 HA 0.26 0.28 1.20 -0.75 4.58 5.57 3m99A1 CYS 432 HB2 0.11 -0.06 0.01 -0.04 2.97 2.99 3m99A1 CYS 432 HB3 -0.01 0.16 0.02 -0.04 2.97 3.09 3m99A1 LYS 433 H -0.20 0.69 0.36 -0.55 8.42 8.71 3m99A1 LYS 433 HA -0.83 0.13 0.91 -0.75 4.32 3.78 3m99A1 LYS 433 HB2 -2.09 -0.02 0.04 -0.04 1.87 -0.24 3m99A1 LYS 433 HB3 -0.58 0.01 0.21 -0.04 1.79 1.38 3m99A1 LYS 433 HG2 -0.67 0.03 -0.12 -0.04 1.46 0.65 3m99A1 LYS 433 HG3 -1.97 -0.07 -0.15 -0.04 1.46 -0.76 3m99A1 LYS 433 HD2 -0.49 0.09 0.03 -0.04 1.69 1.29 3m99A1 LYS 433 HD3 -0.35 0.02 0.00 -0.04 1.68 1.31 3m99A1 LYS 433 HE2 -0.26 -0.09 -0.02 -0.04 2.99 2.57 3m99A1 LYS 433 HE3 -0.19 -0.03 -0.01 -0.04 2.99 2.72 3m99A1 ILE 434 H -0.23 0.55 0.26 -0.55 8.25 8.27 3m99A1 ILE 434 HA 0.03 0.18 0.76 -0.75 4.18 4.39 3m99A1 ILE 434 HB 0.26 0.06 0.09 -0.04 1.89 2.26 3m99A1 ILE 434 HG12 0.17 -0.01 -0.25 -0.04 1.49 1.36 3m99A1 ILE 434 HG13 0.22 -0.03 -0.06 -0.04 1.21 1.30 3m99A1 ILE 434 HG23 0.14 0.01 -0.04 -0.04 0.93 1.00 3m99A1 ILE 434 HD13 0.26 0.03 0.04 -0.04 0.88 1.17 3m99A1 SER 435 H 0.03 0.17 0.16 -0.55 8.46 8.27 3m99A1 SER 435 HA -0.03 0.01 0.51 -0.75 4.49 4.22 3m99A1 SER 435 HB2 0.01 0.06 0.16 -0.04 3.95 4.14 3m99A1 SER 435 HB3 0.02 0.02 0.11 -0.04 3.93 4.04 3m99A1 GLY 436 H -0.03 0.14 0.19 -0.55 8.43 8.19 3m99A1 GLY 436 HA2 -0.01 -0.00 0.37 -0.51 4.01 3.86 3m99A1 GLY 436 HA3 -0.01 0.19 0.84 -0.51 4.01 4.53 3m99A1 GLY 437 H -0.11 0.53 -0.00 -0.55 8.43 8.30 3m99A1 GLY 437 HA2 -0.18 0.04 0.29 -0.51 4.01 3.65 3m99A1 GLY 437 HA3 -0.06 0.11 0.67 -0.51 4.01 4.22 3m99A1 GLN 438 H -0.14 0.16 -0.17 -0.55 8.47 7.77 3m99A1 GLN 438 HA -0.17 0.03 0.66 -0.75 4.36 4.13 3m99A1 GLN 438 HB2 -0.26 0.02 0.01 -0.04 2.15 1.87 3m99A1 GLN 438 HB3 -0.35 0.00 0.04 -0.04 2.02 1.67 3m99A1 GLN 438 HG2 0.02 -0.00 -0.03 -0.04 2.40 2.34 3m99A1 GLN 438 HG3 -0.05 -0.00 -0.12 -0.04 2.39 2.17 3m99A1 GLN 438 HE21 0.01 0.21 0.31 -0.04 6.97 7.46 3m99A1 GLN 438 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 3m99A1 TRP 439 H -0.02 0.10 0.24 -0.55 7.97 7.74 3m99A1 TRP 439 HA -0.14 0.30 0.92 -0.75 4.62 4.94 3m99A1 TRP 439 HB2 -0.08 0.16 0.10 -0.04 3.23 3.37 3m99A1 TRP 439 HB3 0.04 -0.01 -0.06 -0.04 3.23 3.16 3m99A1 TRP 439 HD1 -0.03 -0.09 0.04 -0.04 7.22 7.10 3m99A1 TRP 439 HE1 -0.01 -0.04 -0.01 -0.04 10.20 10.09 3m99A1 TRP 439 HE3 0.15 0.01 -0.40 -0.04 7.59 7.31 3m99A1 TRP 439 HZ2 -0.04 0.00 -0.08 -0.04 7.44 7.29 3m99A1 TRP 439 HZ3 0.08 0.11 -0.47 -0.04 7.13 6.80 3m99A1 TRP 439 HH2 -0.04 -0.05 -0.44 -0.04 7.19 6.62 3m99A1 PHE 440 H 0.36 0.52 0.31 -0.55 8.34 8.97 3m99A1 PHE 440 HA -0.05 0.11 0.69 -0.75 4.62 4.62 3m99A1 PHE 440 HB2 -0.04 0.03 0.00 -0.04 3.15 3.10 3m99A1 PHE 440 HB3 -0.48 -0.03 -0.08 -0.04 3.06 2.43 3m99A1 PHE 440 HD2 -0.08 0.00 -0.21 -0.04 7.28 6.94 3m99A1 PHE 440 HE2 -0.03 -0.04 -0.09 -0.04 7.38 7.18 3m99A1 PHE 440 HZ -0.02 -0.03 -0.08 -0.04 7.32 7.15 3m99A1 LYS 441 H -0.16 0.63 0.25 -0.55 8.42 8.59 3m99A1 LYS 441 HA -0.72 0.34 1.10 -0.75 4.32 4.28 3m99A1 LYS 441 HB2 -0.97 -0.01 0.02 -0.04 1.87 0.88 3m99A1 LYS 441 HB3 -0.26 0.09 0.13 -0.04 1.79 1.71 3m99A1 LYS 441 HG2 -0.18 -0.07 -0.14 -0.04 1.46 1.04 3m99A1 LYS 441 HG3 -0.33 0.01 -0.16 -0.04 1.46 0.95 3m99A1 LYS 441 HD2 0.01 0.01 -0.08 -0.04 1.69 1.59 3m99A1 LYS 441 HD3 -0.04 0.01 -0.06 -0.04 1.68 1.55 3m99A1 LYS 441 HE2 0.05 0.00 -0.05 -0.04 2.99 2.95 3m99A1 LYS 441 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 3m99A1 PHE 442 H -0.03 0.75 0.28 -0.55 8.34 8.79 3m99A1 PHE 442 HA -0.07 0.16 0.86 -0.75 4.62 4.82 3m99A1 PHE 442 HB2 -0.05 -0.06 0.20 -0.04 3.15 3.20 3m99A1 PHE 442 HB3 -0.04 0.04 0.00 -0.04 3.06 3.02 3m99A1 PHE 442 HD2 -0.06 0.08 -0.18 -0.04 7.28 7.08 3m99A1 PHE 442 HE2 -0.06 -0.01 -0.05 -0.04 7.38 7.22 3m99A1 PHE 442 HZ -0.42 0.06 -0.10 -0.04 7.32 6.82 3m99A1 ASN 443 H -0.03 0.45 -0.01 -0.55 8.53 8.40 3m99A1 ASN 443 HA 0.08 0.06 0.42 -0.75 4.76 4.56 3m99A1 ASN 443 HB2 0.02 0.13 0.14 -0.04 2.88 3.14 3m99A1 ASN 443 HB3 0.05 -0.43 0.25 -0.04 2.79 2.61 3m99A1 ASN 443 HD21 0.07 0.02 -0.01 -0.04 7.03 7.07 3m99A1 ASN 443 HD22 0.04 -0.00 0.03 -0.04 7.74 7.77 3m99A1 ASP 444 H 0.07 -0.11 0.04 -0.55 8.40 7.85 3m99A1 ASP 444 HA 0.08 0.30 0.74 -0.75 4.63 4.99 3m99A1 ASP 444 HB2 0.09 -0.10 0.19 -0.04 2.71 2.85 3m99A1 ASP 444 HB3 0.08 0.02 0.11 -0.04 2.70 2.88 3m99A1 SER 445 H 0.05 0.11 0.08 -0.55 8.46 8.15 3m99A1 SER 445 HA 0.03 0.05 0.56 -0.75 4.49 4.38 3m99A1 SER 445 HB2 0.02 0.08 0.02 -0.04 3.95 4.03 3m99A1 SER 445 HB3 0.04 -0.02 -0.29 -0.04 3.93 3.61 3m99A1 MET 446 H 0.02 -0.15 -0.21 -0.55 8.47 7.58 3m99A1 MET 446 HA -0.03 0.24 0.87 -0.75 4.52 4.85 3m99A1 MET 446 HB2 0.01 -0.17 0.15 -0.04 2.15 2.09 3m99A1 MET 446 HB3 -0.02 0.11 -0.02 -0.04 2.03 2.05 3m99A1 MET 446 HG2 0.00 -0.08 -0.13 -0.04 2.63 2.39 3m99A1 MET 446 HG3 0.00 0.01 -0.01 -0.04 2.56 2.52 3m99A1 MET 446 HE3 -0.01 0.02 -0.01 -0.04 2.10 2.05 3m99A1 VAL 447 H -0.09 0.22 0.02 -0.55 8.24 7.84 3m99A1 VAL 447 HA -0.38 0.31 0.80 -0.75 4.13 4.10 3m99A1 VAL 447 HB -0.20 -0.01 -0.03 -0.04 2.12 1.83 3m99A1 VAL 447 HG13 -0.74 0.00 -0.18 -0.04 0.97 0.01 3m99A1 VAL 447 HG23 -0.08 -0.00 -0.40 -0.04 0.95 0.43 3m99A1 SER 448 H -0.23 0.49 0.27 -0.55 8.46 8.44 3m99A1 SER 448 HA -0.02 0.08 0.76 -0.75 4.49 4.55 3m99A1 SER 448 HB2 -0.02 0.02 0.04 -0.04 3.95 3.95 3m99A1 SER 448 HB3 -0.05 0.02 -0.29 -0.04 3.93 3.57 3m99A1 SER 449 H 0.09 0.09 0.15 -0.55 8.46 8.24 3m99A1 SER 449 HA 0.01 0.23 0.57 -0.75 4.49 4.55 3m99A1 SER 449 HB2 -0.06 -0.00 0.09 -0.04 3.95 3.94 3m99A1 SER 449 HB3 0.14 0.04 0.13 -0.04 3.93 4.19 3m99A1 ILE 450 H -0.06 0.43 0.17 -0.55 8.25 8.24 3m99A1 ILE 450 HA 0.02 0.03 0.54 -0.75 4.18 4.03 3m99A1 ILE 450 HB 0.05 0.12 -0.05 -0.04 1.89 1.97 3m99A1 ILE 450 HG12 0.07 0.17 -0.44 -0.04 1.49 1.24 3m99A1 ILE 450 HG13 0.06 -0.12 -0.01 -0.04 1.21 1.10 3m99A1 ILE 450 HG23 0.09 0.00 -0.27 -0.04 0.93 0.71 3m99A1 ILE 450 HD13 0.31 -0.00 -0.25 -0.04 0.88 0.90 3m99A1 SER 451 H 0.03 0.13 0.11 -0.55 8.46 8.18 3m99A1 SER 451 HA 0.06 0.12 0.43 -0.75 4.49 4.34 3m99A1 SER 451 HB2 0.02 -0.05 0.11 -0.04 3.95 4.00 3m99A1 SER 451 HB3 0.02 0.10 0.13 -0.04 3.93 4.14 3m99A1 GLN 452 H 0.12 0.21 0.24 -0.55 8.47 8.49 3m99A1 GLN 452 HA -0.24 0.15 0.45 -0.75 4.36 3.96 3m99A1 GLN 452 HB2 0.43 0.14 0.16 -0.04 2.15 2.84 3m99A1 GLN 452 HB3 0.15 -0.04 0.21 -0.04 2.02 2.30 3m99A1 GLN 452 HG2 0.05 -0.04 -0.18 -0.04 2.40 2.19 3m99A1 GLN 452 HG3 -0.01 -0.01 -0.13 -0.04 2.39 2.20 3m99A1 GLN 452 HE21 0.12 0.01 0.01 -0.04 6.97 7.07 3m99A1 GLN 452 HE22 0.08 -0.03 -0.02 -0.04 7.69 7.67 3m99A1 GLU 453 H -0.00 0.06 -0.16 -0.55 8.60 7.96 3m99A1 GLU 453 HA -0.05 0.11 0.32 -0.75 4.29 3.92 3m99A1 GLU 453 HB2 -0.01 0.01 0.08 -0.04 2.09 2.14 3m99A1 GLU 453 HB3 -0.02 -0.04 0.02 -0.04 1.99 1.91 3m99A1 GLU 453 HG2 -0.04 0.04 -0.16 -0.04 2.34 2.13 3m99A1 GLU 453 HG3 -0.03 0.02 0.03 -0.04 2.34 2.32 3m99A1 GLU 454 H -0.05 0.15 -0.45 -0.55 8.60 7.71 3m99A1 GLU 454 HA -0.06 0.14 0.51 -0.75 4.29 4.12 3m99A1 GLU 454 HB2 -0.01 -0.08 0.02 -0.04 2.09 1.98 3m99A1 GLU 454 HB3 0.00 0.09 -0.02 -0.04 1.99 2.02 3m99A1 GLU 454 HG2 0.03 0.04 -0.13 -0.04 2.34 2.24 3m99A1 GLU 454 HG3 -0.02 0.02 0.04 -0.04 2.34 2.35 3m99A1 VAL 455 H -0.18 0.33 -0.21 -0.55 8.24 7.63 3m99A1 VAL 455 HA -0.37 0.06 0.48 -0.75 4.13 3.55 3m99A1 VAL 455 HB -0.73 0.12 0.06 -0.04 2.12 1.52 3m99A1 VAL 455 HG13 -1.03 -0.01 -0.13 -0.04 0.97 -0.24 3m99A1 VAL 455 HG23 -0.21 0.04 -0.15 -0.04 0.95 0.59 3m99A1 LEU 456 H -0.18 0.26 -0.45 -0.55 8.37 7.45 3m99A1 LEU 456 HA -0.27 0.11 0.46 -0.75 4.35 3.89 3m99A1 LEU 456 HB2 -0.13 0.12 0.07 -0.04 1.64 1.66 3m99A1 LEU 456 HB3 -0.19 -0.05 0.12 -0.04 1.64 1.48 3m99A1 LEU 456 HG -0.15 0.16 -0.04 -0.04 1.64 1.56 3m99A1 LEU 456 HD13 -0.04 -0.04 -0.03 -0.04 0.93 0.77 3m99A1 LEU 456 HD23 -0.13 0.02 -0.06 -0.04 0.89 0.69 3m99A1 LYS 457 H -0.11 0.23 -0.81 -0.55 8.42 7.18 3m99A1 LYS 457 HA -0.12 0.17 0.81 -0.75 4.32 4.42 3m99A1 LYS 457 HB2 -0.12 0.07 0.13 -0.04 1.87 1.92 3m99A1 LYS 457 HB3 -0.24 -0.05 0.15 -0.04 1.79 1.61 3m99A1 LYS 457 HG2 -0.19 -0.01 -0.08 -0.04 1.46 1.13 3m99A1 LYS 457 HG3 -0.12 0.16 -0.11 -0.04 1.46 1.35 3m99A1 LYS 457 HD2 -0.09 -0.03 0.01 -0.04 1.69 1.54 3m99A1 LYS 457 HD3 -0.14 -0.04 0.00 -0.04 1.68 1.47 3m99A1 LYS 457 HE2 -0.09 -0.02 -0.04 -0.04 2.99 2.80 3m99A1 LYS 457 HE3 -0.07 0.09 -0.08 -0.04 2.99 2.89 3m99A1 GLU 458 H 0.33 0.27 -0.26 -0.55 8.60 8.40 3m99A1 GLU 458 HA 0.08 0.18 1.02 -0.75 4.29 4.82 3m99A1 GLU 458 HB2 0.00 0.09 -0.12 -0.04 2.09 2.02 3m99A1 GLU 458 HB3 -0.06 -0.03 -0.11 -0.04 1.99 1.74 3m99A1 GLU 458 HG2 -0.08 0.13 -0.41 -0.04 2.34 1.95 3m99A1 GLU 458 HG3 -0.23 0.07 -0.25 -0.04 2.34 1.89 3m99A1 GLN 459 H 0.10 0.15 0.10 -0.55 8.47 8.27 3m99A1 GLN 459 HA 0.15 0.09 0.53 -0.75 4.36 4.38 3m99A1 GLN 459 HB2 0.09 -0.03 0.20 -0.04 2.15 2.36 3m99A1 GLN 459 HB3 0.09 -0.05 0.29 -0.04 2.02 2.31 3m99A1 GLN 459 HG2 0.09 0.10 0.11 -0.04 2.40 2.66 3m99A1 GLN 459 HG3 0.09 0.05 -0.02 -0.04 2.39 2.47 3m99A1 GLN 459 HE21 0.06 0.01 0.08 -0.04 6.97 7.09 3m99A1 GLN 459 HE22 0.07 -0.01 0.05 -0.04 7.69 7.76 3m99A1 ALA 460 H 0.08 0.25 0.25 -0.55 8.40 8.44 3m99A1 ALA 460 HA -0.09 0.03 0.49 -0.75 4.34 4.02 3m99A1 ALA 460 HB3 -0.27 0.02 0.05 -0.04 1.41 1.16 3m99A1 TYR 461 H 0.10 0.47 0.50 -0.55 8.29 8.81 3m99A1 TYR 461 HA -0.09 0.19 0.96 -0.75 4.56 4.86 3m99A1 TYR 461 HB2 0.10 -0.09 0.10 -0.04 3.06 3.13 3m99A1 TYR 461 HB3 0.12 0.15 0.17 -0.04 2.98 3.38 3m99A1 TYR 461 HD2 0.06 0.13 0.06 -0.04 7.15 7.36 3m99A1 TYR 461 HE2 -0.13 -0.16 0.08 -0.04 6.85 6.61 3m99A1 LEU 462 H -0.05 0.46 0.43 -0.55 8.37 8.66 3m99A1 LEU 462 HA -0.46 0.32 1.15 -0.75 4.35 4.61 3m99A1 LEU 462 HB2 -0.10 -0.09 0.15 -0.04 1.64 1.56 3m99A1 LEU 462 HB3 -0.55 0.06 -0.01 -0.04 1.64 1.11 3m99A1 LEU 462 HG -0.75 -0.06 -0.16 -0.04 1.64 0.63 3m99A1 LEU 462 HD13 -0.09 -0.02 -0.11 -0.04 0.93 0.66 3m99A1 LEU 462 HD23 -0.48 0.02 0.00 -0.04 0.89 0.39 3m99A1 LEU 463 H -0.47 0.66 0.38 -0.55 8.37 8.39 3m99A1 LEU 463 HA -0.18 0.27 1.06 -0.75 4.35 4.75 3m99A1 LEU 463 HB2 -0.15 -0.05 0.14 -0.04 1.64 1.54 3m99A1 LEU 463 HB3 0.09 0.01 0.01 -0.04 1.64 1.71 3m99A1 LEU 463 HG -0.26 -0.00 -0.32 -0.04 1.64 1.01 3m99A1 LEU 463 HD13 -0.08 -0.00 -0.08 -0.04 0.93 0.72 3m99A1 LEU 463 HD23 -0.53 0.12 0.02 -0.04 0.89 0.46 3m99A1 PHE 464 H 0.07 0.61 0.34 -0.55 8.34 8.81 3m99A1 PHE 464 HA -0.02 0.22 1.01 -0.75 4.62 5.08 3m99A1 PHE 464 HB2 -0.05 -0.11 0.24 -0.04 3.15 3.19 3m99A1 PHE 464 HB3 0.01 0.04 -0.04 -0.04 3.06 3.02 3m99A1 PHE 464 HD2 -0.15 0.07 -0.27 -0.04 7.28 6.89 3m99A1 PHE 464 HE2 -1.19 -0.03 -0.18 -0.04 7.38 5.95 3m99A1 PHE 464 HZ -0.97 -0.04 -0.11 -0.04 7.32 6.16 3m99A1 TYR 465 H 0.25 0.57 0.16 -0.55 8.29 8.72 3m99A1 TYR 465 HA 0.16 0.32 1.07 -0.75 4.56 5.36 3m99A1 TYR 465 HB2 -0.16 0.07 0.12 -0.04 3.06 3.05 3m99A1 TYR 465 HB3 0.18 -0.03 -0.12 -0.04 2.98 2.97 3m99A1 TYR 465 HD2 0.02 -0.02 -0.38 -0.04 7.15 6.73 3m99A1 TYR 465 HE2 -0.03 -0.00 -0.21 -0.04 6.85 6.56 3m99A1 THR 466 H 0.26 0.43 0.31 -0.55 8.28 8.72 3m99A1 THR 466 HA 0.31 0.22 1.13 -0.75 4.39 5.30 3m99A1 THR 466 HB 0.28 0.12 0.08 -0.04 4.32 4.75 3m99A1 THR 466 HG23 0.28 -0.03 0.01 -0.04 1.22 1.44 3m99A1 ILE 467 H 0.15 0.46 0.31 -0.55 8.25 8.62 3m99A1 ILE 467 HA -0.61 -0.03 0.42 -0.75 4.18 3.21 3m99A1 ILE 467 HB -0.20 0.21 0.21 -0.04 1.89 2.07 3m99A1 ILE 467 HG12 -0.18 0.02 -0.08 -0.04 1.49 1.21 3m99A1 ILE 467 HG13 -0.19 -0.06 -0.18 -0.04 1.21 0.74 3m99A1 ILE 467 HG23 0.02 -0.01 0.04 -0.04 0.93 0.94 3m99A1 ILE 467 HD13 -0.79 0.00 -0.12 -0.04 0.88 -0.07 3m99A1 ARG 468 H -0.16 0.39 0.36 -0.55 8.46 8.50 3m99A1 ARG 468 HA 0.01 0.22 1.00 -0.75 4.34 4.81 3m99A1 ARG 468 HB2 0.12 0.01 -0.20 -0.04 1.90 1.79 3m99A1 ARG 468 HB3 0.07 -0.04 -0.06 -0.04 1.80 1.73 3m99A1 ARG 468 HG2 0.02 -0.01 0.04 -0.04 1.67 1.67 3m99A1 ARG 468 HG3 0.07 0.04 0.03 -0.04 1.67 1.77 3m99A1 ARG 468 HD2 0.18 -0.01 -0.06 -0.04 3.22 3.30 3m99A1 ARG 468 HD3 0.09 -0.02 -0.12 -0.04 3.22 3.13 3m99A1 GLN 469 H -0.05 0.45 0.29 -0.55 8.47 8.62 3m99A1 GLN 469 HA -0.04 0.22 0.87 -0.75 4.36 4.65 3m99A1 GLN 469 HB2 -0.04 0.08 -0.11 -0.04 2.15 2.03 3m99A1 GLN 469 HB3 -0.03 -0.09 0.08 -0.04 2.02 1.94 3m99A1 GLN 469 HG2 -0.02 -0.09 -0.38 -0.04 2.40 1.87 3m99A1 GLN 469 HG3 -0.03 0.08 -0.08 -0.04 2.39 2.31 3m99A1 GLN 469 HE21 -0.02 0.01 -0.06 -0.04 6.97 6.85 3m99A1 GLN 469 HE22 -0.02 -0.07 -0.13 -0.04 7.69 7.43 3m99A1 VAL 470 H -0.04 0.26 0.08 -0.55 8.24 7.99 3m99A1 VAL 470 HA -0.03 0.21 1.10 -0.75 4.13 4.66 3m99A1 VAL 470 HB -0.03 0.01 0.14 -0.04 2.12 2.19 3m99A1 VAL 470 HG13 -0.02 0.02 -0.10 -0.04 0.97 0.83 3m99A1 VAL 470 HG23 -0.06 -0.00 -0.11 -0.04 0.95 0.73 3m99A1 ASN 471 H -0.01 0.82 0.11 -0.55 8.53 8.90 3m99A1 ASN 471 HA -0.01 0.00 0.16 -0.75 4.76 4.17 3m99A1 ASN 471 HB2 -0.01 0.41 0.54 -0.04 2.88 3.77 3m99A1 ASN 471 HB3 -0.00 -0.05 0.13 -0.04 2.79 2.83 3m99A1 ASN 471 HD21 -0.00 0.00 0.00 -0.04 7.03 6.99 3m99A1 ASN 471 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71