============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. TRP 11 1.040 5.973 -59.174 29.912 -99.200 -91.000 TRP6 11 1.020 5.916 -57.309 31.366 -99.200 -91.000 PHE 18 1.000 13.290 -46.180 10.103 -99.200 -91.000 HIS 38 0.900 20.416 -24.161 10.005 -99.200 -91.000 TYR 57 0.840 3.534 -45.543 17.760 -99.200 -91.000 HIS 62 0.900 23.653 -43.691 14.096 -99.200 -91.000 TRP 66 1.040 21.123 -52.721 15.415 -99.200 -91.000 TRP6 66 1.020 19.340 -52.541 16.962 -99.200 -91.000 PHE 79 1.000 15.839 -52.001 30.333 -99.200 -91.000 TYR 89 0.840 20.343 -54.478 22.820 -99.200 -91.000 TYR 95 0.840 14.640 -40.965 23.107 -99.200 -91.000 TRP 100 1.040 5.936 -52.392 25.416 -99.200 -91.000 TRP6 100 1.020 6.356 -53.541 27.445 -99.200 -91.000 TYR 110 0.840 6.615 -36.927 34.768 -99.200 -91.000 HIS 117 0.900 16.041 -34.011 40.339 -99.200 -91.000 TYR 129 0.840 17.132 -22.559 24.821 -99.200 -91.000 TYR 134 0.840 18.717 -21.359 13.507 -99.200 -91.000 PHE 135 1.000 23.660 -15.567 11.692 -99.200 -91.000 HIS 139 0.900 15.217 -10.262 4.364 -99.200 -91.000 TYR 156 0.840 5.950 -12.009 25.887 -99.200 -91.000 HIS 162 0.900 13.079 -17.534 30.364 -99.200 -91.000 PHE 163 1.000 11.996 -14.652 23.449 -99.200 -91.000 HIS 173 0.900 26.225 -17.259 6.407 -99.200 -91.000 TRP 176 1.040 33.235 -2.038 12.519 -99.200 -91.000 TRP6 176 1.020 31.466 -0.614 11.838 -99.200 -91.000 TYR 206 0.840 30.811 -13.560 18.221 -99.200 -91.000 TYR 224 0.840 20.707 -18.906 32.655 -99.200 -91.000 TRP 225 1.040 23.435 -20.716 27.080 -99.200 -91.000 TRP6 225 1.020 21.967 -22.344 28.009 -99.200 -91.000 PHE 230 1.000 36.355 -18.727 22.432 -99.200 -91.000 HIS 231 0.900 36.341 -27.225 18.993 -99.200 -91.000 TYR 237 0.840 34.939 -21.775 26.343 -99.200 -91.000 TRP 243 1.040 37.294 -9.276 29.751 -99.200 -91.000 TRP6 243 1.020 35.028 -9.159 29.083 -99.200 -91.000 HIS 263 0.900 41.430 -34.287 26.572 -99.200 -91.000 TRP 267 1.040 39.590 -28.741 28.771 -99.200 -91.000 TRP6 267 1.020 39.242 -28.335 26.472 -99.200 -91.000 TYR 278 0.840 28.799 -33.779 25.845 -99.200 -91.000 TRP 282 1.040 25.743 -39.888 18.290 -99.200 -91.000 TRP6 282 1.020 27.524 -38.321 18.370 -99.200 -91.000 PHE 285 1.000 15.319 -40.105 28.883 -99.200 -91.000 HIS 287 0.900 26.708 -40.812 26.913 -99.200 -91.000 TRP 288 1.040 22.136 -35.631 27.494 -99.200 -91.000 TRP6 288 1.020 23.287 -34.086 28.862 -99.200 -91.000 HIS 297 0.900 32.990 -33.516 39.103 -99.200 -91.000 HIS 304 0.900 21.847 -29.636 19.115 -99.200 -91.000 TYR 306 0.840 17.340 -26.090 14.691 -99.200 -91.000 TYR 310 0.840 10.424 -39.166 20.590 -99.200 -91.000 TYR 313 0.840 7.396 -32.501 21.922 -99.200 -91.000 HIS 317 0.900 8.382 -37.516 29.667 -99.200 -91.000 PHE 325 1.000 16.458 -30.361 31.316 -99.200 -91.000 PHE 327 1.000 16.514 -22.039 30.340 -99.200 -91.000 TYR 330 0.840 8.467 -25.532 21.749 -99.200 -91.000 TYR 342 0.840 5.143 -33.216 26.087 -99.200 -91.000 HIS 350 0.900 2.726 -25.910 32.897 -99.200 -91.000 PHE 357 1.000 10.117 -40.860 26.320 -99.200 -91.000 PHE 361 1.000 4.774 -41.057 17.901 -99.200 -91.000 TYR 368 0.840 -0.278 -44.118 3.317 -99.200 -91.000 TRP 375 1.040 13.061 -50.650 7.945 -99.200 -91.000 TRP6 375 1.020 13.404 -51.587 10.102 -99.200 -91.000 HIS 379 0.900 9.633 -65.812 11.687 -99.200 -91.000 HIS 380 0.900 7.457 -66.006 19.957 -99.200 -91.000 HIS 381 0.900 10.796 -67.653 21.745 -99.200 -91.000 HIS 382 0.900 16.835 -67.492 21.085 -99.200 -91.000 HIS 383 0.900 19.925 -67.617 18.895 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n4fA1 SER 2 HA 0.08 -0.16 -0.04 -0.75 4.49 3.63 3n4fA1 SER 2 HB2 0.05 -0.02 0.00 -0.04 3.95 3.94 3n4fA1 SER 2 HB3 0.04 0.05 -0.07 -0.04 3.93 3.91 3n4fA1 LEU 3 H 0.01 0.10 0.23 -0.55 8.37 8.17 3n4fA1 LEU 3 HA 0.02 0.31 0.91 -0.75 4.35 4.83 3n4fA1 LEU 3 HB2 0.03 0.13 -0.02 -0.04 1.64 1.74 3n4fA1 LEU 3 HB3 -0.22 -0.15 -0.04 -0.04 1.64 1.19 3n4fA1 LEU 3 HG -0.05 0.01 -0.09 -0.04 1.64 1.47 3n4fA1 LEU 3 HD13 0.07 0.06 -0.09 -0.04 0.93 0.92 3n4fA1 LEU 3 HD23 0.02 -0.05 -0.10 -0.04 0.89 0.72 3n4fA1 ASN 4 H -0.02 0.31 0.15 -0.55 8.53 8.42 3n4fA1 ASN 4 HA -0.04 0.05 0.71 -0.75 4.76 4.72 3n4fA1 ASN 4 HB2 -0.01 0.13 0.15 -0.04 2.88 3.11 3n4fA1 ASN 4 HB3 -0.02 0.02 0.20 -0.04 2.79 2.96 3n4fA1 ASN 4 HD21 -0.01 -0.03 0.00 -0.04 7.03 6.95 3n4fA1 ASN 4 HD22 -0.01 0.10 0.03 -0.04 7.74 7.82 3n4fA1 ILE 5 H -0.08 0.25 0.18 -0.55 8.25 8.05 3n4fA1 ILE 5 HA -0.11 0.19 0.74 -0.75 4.18 4.24 3n4fA1 ILE 5 HB -0.14 -0.04 0.10 -0.04 1.89 1.76 3n4fA1 ILE 5 HG12 -0.08 0.13 0.03 -0.04 1.49 1.53 3n4fA1 ILE 5 HG13 -0.06 -0.02 -0.16 -0.04 1.21 0.92 3n4fA1 ILE 5 HG23 -0.47 0.06 -0.14 -0.04 0.93 0.34 3n4fA1 ILE 5 HD13 -0.03 -0.00 -0.07 -0.04 0.88 0.74 3n4fA1 THR 6 H -0.04 0.11 -0.15 -0.55 8.28 7.65 3n4fA1 THR 6 HA -0.05 0.10 0.28 -0.75 4.39 3.96 3n4fA1 THR 6 HB -0.03 0.02 0.05 -0.04 4.32 4.32 3n4fA1 THR 6 HG23 -0.03 -0.00 0.04 -0.04 1.22 1.19 3n4fA1 GLY 7 H -0.02 0.11 -0.38 -0.55 8.43 7.59 3n4fA1 GLY 7 HA2 -0.05 0.10 0.47 -0.51 4.01 4.03 3n4fA1 GLY 7 HA3 0.03 0.04 0.21 -0.51 4.01 3.78 3n4fA1 ILE 8 H -0.06 0.37 -0.42 -0.55 8.25 7.59 3n4fA1 ILE 8 HA -0.30 0.02 0.54 -0.75 4.18 3.69 3n4fA1 ILE 8 HB -0.03 0.15 0.14 -0.04 1.89 2.10 3n4fA1 ILE 8 HG12 0.39 0.00 -0.07 -0.04 1.49 1.77 3n4fA1 ILE 8 HG13 0.08 -0.05 -0.04 -0.04 1.21 1.15 3n4fA1 ILE 8 HG23 0.20 -0.01 -0.15 -0.04 0.93 0.92 3n4fA1 ILE 8 HD13 -0.00 -0.00 -0.08 -0.04 0.88 0.75 3n4fA1 GLN 9 H -1.97 0.16 0.21 -0.55 8.47 6.32 3n4fA1 GLN 9 HA -0.44 0.15 0.56 -0.75 4.36 3.88 3n4fA1 GLN 9 HB2 -1.74 -0.06 0.14 -0.04 2.15 0.44 3n4fA1 GLN 9 HB3 -0.50 -0.12 0.12 -0.04 2.02 1.48 3n4fA1 GLN 9 HG2 -0.98 0.17 0.11 -0.04 2.40 1.66 3n4fA1 GLN 9 HG3 -0.38 -0.00 0.06 -0.04 2.39 2.04 3n4fA1 GLN 9 HE21 -0.16 0.00 -0.05 -0.04 6.97 6.72 3n4fA1 GLN 9 HE22 -0.31 0.18 -0.15 -0.04 7.69 7.36 3n4fA1 SER 10 H -0.21 0.19 0.17 -0.55 8.46 8.07 3n4fA1 SER 10 HA -0.08 0.08 0.46 -0.75 4.49 4.20 3n4fA1 SER 10 HB2 -0.06 0.02 0.11 -0.04 3.95 3.98 3n4fA1 SER 10 HB3 -0.09 0.05 0.13 -0.04 3.93 3.97 3n4fA1 ASP 11 H -0.18 -0.00 -0.29 -0.55 8.40 7.38 3n4fA1 ASP 11 HA 0.04 0.09 0.46 -0.75 4.63 4.46 3n4fA1 ASP 11 HB2 -0.05 -0.04 0.08 -0.04 2.71 2.66 3n4fA1 ASP 11 HB3 0.13 0.02 -0.03 -0.04 2.70 2.78 3n4fA1 TRP 12 H 0.01 0.28 -0.31 -0.55 7.97 7.40 3n4fA1 TRP 12 HA 0.02 -0.02 0.31 -0.75 4.62 4.17 3n4fA1 TRP 12 HB2 -0.00 0.07 0.15 -0.04 3.23 3.41 3n4fA1 TRP 12 HB3 -0.09 -0.00 -0.02 -0.04 3.23 3.07 3n4fA1 TRP 12 HD1 0.08 -0.04 -0.16 -0.04 7.22 7.06 3n4fA1 TRP 12 HE1 0.10 0.03 0.02 -0.04 10.20 10.31 3n4fA1 TRP 12 HE3 0.26 -0.02 0.00 -0.04 7.59 7.79 3n4fA1 TRP 12 HZ2 0.09 0.03 0.04 -0.04 7.44 7.56 3n4fA1 TRP 12 HZ3 0.27 0.03 -0.07 -0.04 7.13 7.31 3n4fA1 TRP 12 HH2 0.08 0.10 0.00 -0.04 7.19 7.33 3n4fA1 LYS 13 H 0.12 0.10 0.30 -0.55 8.42 8.38 3n4fA1 LYS 13 HA -0.00 0.16 1.00 -0.75 4.32 4.72 3n4fA1 LYS 13 HB2 0.16 -0.08 -0.02 -0.04 1.87 1.89 3n4fA1 LYS 13 HB3 0.07 0.04 -0.23 -0.04 1.79 1.62 3n4fA1 LYS 13 HG2 0.00 0.02 -0.39 -0.04 1.46 1.05 3n4fA1 LYS 13 HG3 0.06 0.04 -0.58 -0.04 1.46 0.94 3n4fA1 LYS 13 HD2 0.13 0.02 -0.01 -0.04 1.69 1.79 3n4fA1 LYS 13 HD3 0.21 -0.06 -0.03 -0.04 1.68 1.75 3n4fA1 LYS 13 HE2 -0.18 0.08 -0.00 -0.04 2.99 2.85 3n4fA1 LYS 13 HE3 -0.10 0.04 -0.03 -0.04 2.99 2.86 3n4fA1 VAL 14 H -0.07 0.67 0.15 -0.55 8.24 8.43 3n4fA1 VAL 14 HA -0.15 0.10 0.71 -0.75 4.13 4.05 3n4fA1 VAL 14 HB -0.08 0.09 0.18 -0.04 2.12 2.27 3n4fA1 VAL 14 HG13 -0.04 -0.01 -0.21 -0.04 0.97 0.67 3n4fA1 VAL 14 HG23 -0.16 0.01 -0.06 -0.04 0.95 0.70 3n4fA1 GLU 15 H -0.07 0.63 0.47 -0.55 8.60 9.08 3n4fA1 GLU 15 HA 0.02 0.13 0.62 -0.75 4.29 4.31 3n4fA1 GLU 15 HB2 -0.04 -0.04 0.02 -0.04 2.09 2.00 3n4fA1 GLU 15 HB3 -0.05 0.02 0.09 -0.04 1.99 2.01 3n4fA1 GLU 15 HG2 -0.00 0.04 -0.01 -0.04 2.34 2.32 3n4fA1 GLU 15 HG3 -0.01 0.22 0.03 -0.04 2.34 2.54 3n4fA1 LYS 16 H -0.03 0.28 0.23 -0.55 8.42 8.35 3n4fA1 LYS 16 HA 0.03 0.28 0.76 -0.75 4.32 4.64 3n4fA1 LYS 16 HB2 -0.01 0.06 -0.26 -0.04 1.87 1.62 3n4fA1 LYS 16 HB3 -0.02 -0.11 -0.02 -0.04 1.79 1.60 3n4fA1 LYS 16 HG2 0.02 0.00 -0.14 -0.04 1.46 1.30 3n4fA1 LYS 16 HG3 0.03 0.07 -0.00 -0.04 1.46 1.52 3n4fA1 LYS 16 HD2 -0.02 -0.05 -0.12 -0.04 1.69 1.47 3n4fA1 LYS 16 HD3 -0.00 -0.02 -0.12 -0.04 1.68 1.51 3n4fA1 LYS 16 HE2 0.00 0.00 -0.05 -0.04 2.99 2.90 3n4fA1 LYS 16 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 3n4fA1 ILE 17 H 0.10 0.73 0.35 -0.55 8.25 8.87 3n4fA1 ILE 17 HA 0.01 0.19 0.94 -0.75 4.18 4.57 3n4fA1 ILE 17 HB 0.27 -0.01 0.07 -0.04 1.89 2.18 3n4fA1 ILE 17 HG12 0.09 0.00 -0.04 -0.04 1.49 1.50 3n4fA1 ILE 17 HG13 0.07 -0.08 -0.53 -0.04 1.21 0.64 3n4fA1 ILE 17 HG23 0.21 -0.01 -0.19 -0.04 0.93 0.90 3n4fA1 ILE 17 HD13 0.21 0.03 -0.13 -0.04 0.88 0.95 3n4fA1 GLU 18 H -0.11 0.59 0.35 -0.55 8.60 8.88 3n4fA1 GLU 18 HA -0.15 0.27 1.13 -0.75 4.29 4.79 3n4fA1 GLU 18 HB2 -0.16 -0.05 0.11 -0.04 2.09 1.94 3n4fA1 GLU 18 HB3 -0.14 0.04 0.09 -0.04 1.99 1.94 3n4fA1 GLU 18 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.27 3n4fA1 GLU 18 HG3 -0.04 -0.08 -0.33 -0.04 2.34 1.86 3n4fA1 PHE 19 H -0.51 0.63 0.43 -0.55 8.34 8.34 3n4fA1 PHE 19 HA -0.50 0.28 1.17 -0.75 4.62 4.81 3n4fA1 PHE 19 HB2 -1.49 0.02 -0.18 -0.04 3.15 1.46 3n4fA1 PHE 19 HB3 -2.61 -0.05 0.08 -0.04 3.06 0.45 3n4fA1 PHE 19 HD2 -0.38 -0.02 -0.18 -0.04 7.28 6.66 3n4fA1 PHE 19 HE2 -0.02 0.04 -0.11 -0.04 7.38 7.25 3n4fA1 PHE 19 HZ 0.01 -0.05 -0.04 -0.04 7.32 7.19 3n4fA1 ALA 20 H -0.93 0.65 0.39 -0.55 8.40 7.97 3n4fA1 ALA 20 HA -0.31 0.14 0.61 -0.75 4.34 4.03 3n4fA1 ALA 20 HB3 -0.19 0.02 -0.17 -0.04 1.41 1.03 3n4fA1 LYS 21 H -0.17 0.26 0.10 -0.55 8.42 8.06 3n4fA1 LYS 21 HA -0.23 0.11 0.98 -0.75 4.32 4.43 3n4fA1 LYS 21 HB2 -0.04 0.01 0.06 -0.04 1.87 1.86 3n4fA1 LYS 21 HB3 -0.03 0.03 0.12 -0.04 1.79 1.87 3n4fA1 LYS 21 HG2 -0.04 0.10 -0.21 -0.04 1.46 1.28 3n4fA1 LYS 21 HG3 -0.04 -0.08 -0.08 -0.04 1.46 1.22 3n4fA1 LYS 21 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 3n4fA1 LYS 21 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.56 3n4fA1 LYS 21 HE2 0.07 0.05 0.00 -0.04 2.99 3.07 3n4fA1 LYS 21 HE3 0.05 0.00 -0.01 -0.04 2.99 2.99 3n4fA1 LEU 22 H -0.10 0.63 0.29 -0.55 8.37 8.65 3n4fA1 LEU 22 HA -0.02 0.15 0.80 -0.75 4.35 4.52 3n4fA1 LEU 22 HB2 -0.01 0.05 0.13 -0.04 1.64 1.77 3n4fA1 LEU 22 HB3 0.00 -0.01 -0.05 -0.04 1.64 1.54 3n4fA1 LEU 22 HG 0.03 0.20 0.07 -0.04 1.64 1.90 3n4fA1 LEU 22 HD13 -0.02 0.00 -0.21 -0.04 0.93 0.66 3n4fA1 LEU 22 HD23 0.18 -0.02 -0.09 -0.04 0.89 0.92 3n4fA1 THR 23 H -0.01 0.22 0.24 -0.55 8.28 8.19 3n4fA1 THR 23 HA -0.02 0.26 1.18 -0.75 4.39 5.05 3n4fA1 THR 23 HB -0.01 0.05 0.13 -0.04 4.32 4.45 3n4fA1 THR 23 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.02 3n4fA1 GLY 24 H -0.02 0.78 0.41 -0.55 8.43 9.05 3n4fA1 GLY 24 HA2 -0.02 0.03 0.44 -0.51 4.01 3.95 3n4fA1 GLY 24 HA3 -0.03 0.19 0.70 -0.51 4.01 4.36 3n4fA1 GLU 25 H -0.03 0.56 0.30 -0.55 8.60 8.88 3n4fA1 GLU 25 HA -0.04 0.23 1.04 -0.75 4.29 4.77 3n4fA1 GLU 25 HB2 -0.02 -0.05 0.02 -0.04 2.09 1.99 3n4fA1 GLU 25 HB3 -0.02 0.23 -0.02 -0.04 1.99 2.13 3n4fA1 GLU 25 HG2 -0.02 -0.02 -0.15 -0.04 2.34 2.11 3n4fA1 GLU 25 HG3 -0.02 -0.08 -0.46 -0.04 2.34 1.74 3n4fA1 ARG 26 H -0.05 0.58 0.23 -0.55 8.46 8.66 3n4fA1 ARG 26 HA -0.07 0.12 0.78 -0.75 4.34 4.43 3n4fA1 ARG 26 HB2 -0.05 0.06 0.16 -0.04 1.90 2.02 3n4fA1 ARG 26 HB3 -0.04 0.01 -0.13 -0.04 1.80 1.60 3n4fA1 ARG 26 HG2 -0.08 -0.02 0.04 -0.04 1.67 1.56 3n4fA1 ARG 26 HG3 -0.13 -0.10 -0.04 -0.04 1.67 1.36 3n4fA1 ARG 26 HD2 -0.07 0.12 0.09 -0.04 3.22 3.31 3n4fA1 ARG 26 HD3 -0.06 0.05 0.05 -0.04 3.22 3.22 3n4fA1 ALA 27 H -0.02 0.55 0.28 -0.55 8.40 8.66 3n4fA1 ALA 27 HA -0.00 0.06 0.41 -0.75 4.34 4.06 3n4fA1 ALA 27 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 3n4fA1 ARG 28 H -0.00 0.13 -0.15 -0.55 8.46 7.88 3n4fA1 ARG 28 HA 0.01 0.14 0.80 -0.75 4.34 4.54 3n4fA1 ARG 28 HB2 0.03 0.06 -0.21 -0.04 1.90 1.73 3n4fA1 ARG 28 HB3 0.04 -0.04 -0.01 -0.04 1.80 1.74 3n4fA1 ARG 28 HG2 0.03 0.15 -0.13 -0.04 1.67 1.69 3n4fA1 ARG 28 HG3 0.03 -0.03 0.06 -0.04 1.67 1.68 3n4fA1 ARG 28 HD2 0.05 -0.01 0.00 -0.04 3.22 3.21 3n4fA1 ARG 28 HD3 0.05 0.04 -0.02 -0.04 3.22 3.25 3n4fA1 SER 29 H 0.00 0.12 0.06 -0.55 8.46 8.10 3n4fA1 SER 29 HA -0.02 0.10 0.17 -0.75 4.49 4.00 3n4fA1 SER 29 HB2 -0.01 0.00 0.01 -0.04 3.95 3.92 3n4fA1 SER 29 HB3 -0.00 0.01 0.03 -0.04 3.93 3.93 3n4fA1 ALA 30 H -0.04 0.62 0.26 -0.55 8.40 8.70 3n4fA1 ALA 30 HA -0.06 0.12 0.76 -0.75 4.34 4.41 3n4fA1 ALA 30 HB3 -0.40 0.01 0.10 -0.04 1.41 1.09 3n4fA1 GLY 31 H 0.10 0.12 0.03 -0.55 8.43 8.13 3n4fA1 GLY 31 HA2 0.08 0.05 0.43 -0.51 4.01 4.05 3n4fA1 GLY 31 HA3 0.13 0.12 0.20 -0.51 4.01 3.95 3n4fA1 ALA 32 H 0.11 0.21 0.10 -0.55 8.40 8.27 3n4fA1 ALA 32 HA 0.14 0.41 0.30 -0.75 4.34 4.44 3n4fA1 ALA 32 HB3 -0.19 0.04 0.11 -0.04 1.41 1.33 3n4fA1 ASN 33 H -0.06 0.61 0.28 -0.55 8.53 8.82 3n4fA1 ASN 33 HA -1.35 0.12 0.59 -0.75 4.76 3.36 3n4fA1 ASN 33 HB2 -0.47 -0.02 0.14 -0.04 2.88 2.48 3n4fA1 ASN 33 HB3 -0.35 0.11 -0.11 -0.04 2.79 2.40 3n4fA1 ASN 33 HD21 0.12 -0.00 -0.05 -0.04 7.03 7.06 3n4fA1 ASN 33 HD22 -0.05 0.05 -0.05 -0.04 7.74 7.65 3n4fA1 GLY 34 H -0.30 0.19 0.04 -0.55 8.43 7.81 3n4fA1 GLY 34 HA2 0.36 0.00 0.10 -0.51 4.01 3.96 3n4fA1 GLY 34 HA3 0.05 0.18 0.30 -0.51 4.01 4.03 3n4fA1 ARG 35 H 0.01 -0.11 -0.34 -0.55 8.46 7.46 3n4fA1 ARG 35 HA -0.00 0.28 1.05 -0.75 4.34 4.91 3n4fA1 ARG 35 HB2 0.01 -0.02 0.03 -0.04 1.90 1.88 3n4fA1 ARG 35 HB3 0.01 0.15 -0.00 -0.04 1.80 1.92 3n4fA1 ARG 35 HG2 0.01 -0.09 0.04 -0.04 1.67 1.58 3n4fA1 ARG 35 HG3 0.04 -0.01 -0.09 -0.04 1.67 1.58 3n4fA1 ARG 35 HD2 0.01 0.08 -0.04 -0.04 3.22 3.24 3n4fA1 ARG 35 HD3 0.03 -0.07 -0.05 -0.04 3.22 3.09 3n4fA1 ILE 36 H 0.13 0.01 0.01 -0.55 8.25 7.85 3n4fA1 ILE 36 HA 0.12 0.24 0.86 -0.75 4.18 4.65 3n4fA1 ILE 36 HB 0.00 -0.07 0.10 -0.04 1.89 1.87 3n4fA1 ILE 36 HG12 0.09 -0.13 -0.07 -0.04 1.49 1.34 3n4fA1 ILE 36 HG13 -0.01 0.17 -0.25 -0.04 1.21 1.08 3n4fA1 ILE 36 HG23 0.02 -0.00 -0.23 -0.04 0.93 0.69 3n4fA1 ILE 36 HD13 -0.05 0.01 -0.08 -0.04 0.88 0.71 3n4fA1 GLY 37 H 0.03 0.11 0.06 -0.55 8.43 8.08 3n4fA1 GLY 37 HA2 -0.02 0.08 0.25 -0.51 4.01 3.82 3n4fA1 GLY 37 HA3 0.02 0.02 0.32 -0.51 4.01 3.87 3n4fA1 VAL 38 H -0.01 0.07 0.08 -0.55 8.24 7.83 3n4fA1 VAL 38 HA 0.08 -0.01 -0.01 -0.75 4.13 3.43 3n4fA1 VAL 38 HB -0.00 -0.01 0.10 -0.04 2.12 2.17 3n4fA1 VAL 38 HG13 0.02 0.03 -0.08 -0.04 0.97 0.89 3n4fA1 VAL 38 HG23 0.01 -0.02 0.05 -0.04 0.95 0.95 3n4fA1 HIS 39 H 0.20 0.47 0.18 -0.55 8.41 8.71 3n4fA1 HIS 39 HA 0.02 0.07 0.71 -0.75 4.63 4.68 3n4fA1 HIS 39 HB2 -0.17 0.03 0.08 -0.04 3.26 3.16 3n4fA1 HIS 39 HB3 0.03 -0.07 0.03 -0.04 3.20 3.15 3n4fA1 HIS 39 HD2 0.21 -0.06 -0.04 -0.04 6.97 7.03 3n4fA1 HIS 39 HE1 0.09 -0.15 -0.13 -0.04 7.75 7.52 3n4fA1 GLY 40 H 0.04 0.65 0.27 -0.55 8.43 8.84 3n4fA1 GLY 40 HA2 0.00 0.00 0.28 -0.51 4.01 3.78 3n4fA1 GLY 40 HA3 0.00 0.10 0.36 -0.51 4.01 3.97 3n4fA1 LYS 41 H -0.01 0.04 0.24 -0.55 8.42 8.14 3n4fA1 LYS 41 HA -0.03 0.16 0.74 -0.75 4.32 4.44 3n4fA1 LYS 41 HB2 -0.01 -0.06 0.00 -0.04 1.87 1.76 3n4fA1 LYS 41 HB3 -0.01 0.03 0.05 -0.04 1.79 1.81 3n4fA1 LYS 41 HG2 -0.02 0.00 -0.02 -0.04 1.46 1.38 3n4fA1 LYS 41 HG3 -0.02 0.02 -0.18 -0.04 1.46 1.25 3n4fA1 LYS 41 HD2 -0.01 -0.08 -0.06 -0.04 1.69 1.51 3n4fA1 LYS 41 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 3n4fA1 LYS 41 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3n4fA1 LYS 41 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.84 3n4fA1 SER 42 H -0.01 -0.06 0.19 -0.55 8.46 8.03 3n4fA1 SER 42 HA -0.02 0.20 0.62 -0.75 4.49 4.54 3n4fA1 SER 42 HB2 -0.01 -0.02 0.14 -0.04 3.95 4.02 3n4fA1 SER 42 HB3 -0.01 -0.02 0.16 -0.04 3.93 4.01 3n4fA1 CYS 43 H -0.03 0.82 0.37 -0.55 8.50 9.11 3n4fA1 CYS 43 HA -0.05 0.18 0.83 -0.75 4.58 4.78 3n4fA1 CYS 43 HB2 -0.06 -0.07 -0.36 -0.04 2.97 2.43 3n4fA1 CYS 43 HB3 -0.08 -0.04 -0.17 -0.04 2.97 2.64 3n4fA1 THR 44 H -0.03 0.27 0.19 -0.55 8.28 8.16 3n4fA1 THR 44 HA -0.03 0.27 0.85 -0.75 4.39 4.73 3n4fA1 THR 44 HB -0.02 0.05 0.11 -0.04 4.32 4.42 3n4fA1 THR 44 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.01 3n4fA1 VAL 45 H -0.04 0.66 0.22 -0.55 8.24 8.53 3n4fA1 VAL 45 HA -0.03 0.11 0.65 -0.75 4.13 4.10 3n4fA1 VAL 45 HB 0.00 0.03 0.00 -0.04 2.12 2.11 3n4fA1 VAL 45 HG13 -0.03 0.01 -0.19 -0.04 0.97 0.72 3n4fA1 VAL 45 HG23 0.01 -0.02 -0.19 -0.04 0.95 0.71 3n4fA1 ASP 46 H -0.06 0.14 0.14 -0.55 8.40 8.08 3n4fA1 ASP 46 HA -0.31 0.17 0.91 -0.75 4.63 4.64 3n4fA1 ASP 46 HB2 0.00 0.02 0.26 -0.04 2.71 2.96 3n4fA1 ASP 46 HB3 -0.08 0.12 0.12 -0.04 2.70 2.81 3n4fA1 ILE 47 H -0.53 0.78 0.47 -0.55 8.25 8.42 3n4fA1 ILE 47 HA -0.29 0.00 0.98 -0.75 4.18 4.11 3n4fA1 ILE 47 HB -0.33 0.00 -0.04 -0.04 1.89 1.47 3n4fA1 ILE 47 HG12 -0.23 0.08 0.00 -0.04 1.49 1.29 3n4fA1 ILE 47 HG13 -0.30 -0.05 -0.17 -0.04 1.21 0.65 3n4fA1 ILE 47 HG23 -0.10 0.00 -0.32 -0.04 0.93 0.47 3n4fA1 ILE 47 HD13 -0.12 -0.01 -0.15 -0.04 0.88 0.56 3n4fA1 ALA 48 H -0.22 0.76 0.33 -0.55 8.40 8.72 3n4fA1 ALA 48 HA -0.24 0.33 1.09 -0.75 4.34 4.75 3n4fA1 ALA 48 HB3 -0.04 0.01 0.06 -0.04 1.41 1.39 3n4fA1 ARG 49 H -0.25 0.65 0.27 -0.55 8.46 8.58 3n4fA1 ARG 49 HA -0.46 0.30 1.07 -0.75 4.34 4.49 3n4fA1 ARG 49 HB2 -0.67 -0.05 -0.02 -0.04 1.90 1.12 3n4fA1 ARG 49 HB3 -0.31 -0.05 0.09 -0.04 1.80 1.49 3n4fA1 ARG 49 HG2 -0.31 -0.02 -0.27 -0.04 1.67 1.02 3n4fA1 ARG 49 HG3 -0.80 0.11 -0.06 -0.04 1.67 0.88 3n4fA1 ARG 49 HD2 -0.36 -0.00 -0.11 -0.04 3.22 2.71 3n4fA1 ARG 49 HD3 -0.61 -0.04 -0.11 -0.04 3.22 2.42 3n4fA1 ILE 50 H -0.15 0.59 0.28 -0.55 8.25 8.42 3n4fA1 ILE 50 HA -0.07 0.28 1.02 -0.75 4.18 4.66 3n4fA1 ILE 50 HB -0.03 -0.03 -0.04 -0.04 1.89 1.75 3n4fA1 ILE 50 HG12 -0.18 -0.03 -0.22 -0.04 1.49 1.01 3n4fA1 ILE 50 HG13 -0.06 0.17 0.13 -0.04 1.21 1.41 3n4fA1 ILE 50 HG23 -0.00 -0.00 -0.14 -0.04 0.93 0.75 3n4fA1 ILE 50 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.68 3n4fA1 THR 51 H -0.07 0.68 0.35 -0.55 8.28 8.70 3n4fA1 THR 51 HA 0.02 0.39 0.93 -0.75 4.39 4.98 3n4fA1 THR 51 HB -0.03 -0.08 0.12 -0.04 4.32 4.28 3n4fA1 THR 51 HG23 -0.00 -0.02 -0.22 -0.04 1.22 0.94 3n4fA1 ILE 52 H -0.01 0.89 0.28 -0.55 8.25 8.86 3n4fA1 ILE 52 HA -0.24 0.25 0.89 -0.75 4.18 4.33 3n4fA1 ILE 52 HB -2.16 0.05 -0.02 -0.04 1.89 -0.28 3n4fA1 ILE 52 HG12 -0.43 -0.00 -0.21 -0.04 1.49 0.81 3n4fA1 ILE 52 HG13 -0.47 -0.06 -0.61 -0.04 1.21 0.03 3n4fA1 ILE 52 HG23 -0.71 0.02 -0.24 -0.04 0.93 -0.05 3n4fA1 ILE 52 HD13 -0.74 0.00 -0.16 -0.04 0.88 -0.06 3n4fA1 ASP 53 H -0.06 0.28 0.21 -0.55 8.40 8.27 3n4fA1 ASP 53 HA 0.02 0.04 0.36 -0.75 4.63 4.29 3n4fA1 ASP 53 HB2 -0.32 -0.10 0.02 -0.04 2.71 2.27 3n4fA1 ASP 53 HB3 -0.24 0.14 -0.00 -0.04 2.70 2.56 3n4fA1 GLY 54 H 0.01 0.02 -0.29 -0.55 8.43 7.62 3n4fA1 GLY 54 HA2 0.02 -0.03 0.22 -0.51 4.01 3.71 3n4fA1 GLY 54 HA3 0.02 0.08 0.33 -0.51 4.01 3.93 3n4fA1 GLN 55 H 0.19 0.42 -0.29 -0.55 8.47 8.24 3n4fA1 GLN 55 HA 0.05 0.11 0.86 -0.75 4.36 4.62 3n4fA1 GLN 55 HB2 -0.05 0.05 -0.11 -0.04 2.15 2.01 3n4fA1 GLN 55 HB3 0.23 0.07 0.02 -0.04 2.02 2.30 3n4fA1 GLN 55 HG2 -0.36 0.06 -0.12 -0.04 2.40 1.94 3n4fA1 GLN 55 HG3 -0.11 -0.08 0.10 -0.04 2.39 2.26 3n4fA1 GLN 55 HE21 -0.26 0.15 -0.14 -0.04 6.97 6.67 3n4fA1 GLN 55 HE22 -0.20 -0.05 -0.03 -0.04 7.69 7.38 3n4fA1 THR 56 H 0.06 0.14 0.17 -0.55 8.28 8.10 3n4fA1 THR 56 HA 0.13 0.42 1.10 -0.75 4.39 5.29 3n4fA1 THR 56 HB -0.19 0.03 -0.03 -0.04 4.32 4.09 3n4fA1 THR 56 HG23 -0.04 -0.02 -0.17 -0.04 1.22 0.96 3n4fA1 GLY 57 H 0.12 0.63 0.41 -0.55 8.43 9.04 3n4fA1 GLY 57 HA2 0.18 0.12 0.56 -0.51 4.01 4.37 3n4fA1 GLY 57 HA3 0.26 0.13 0.42 -0.51 4.01 4.31 3n4fA1 TYR 58 H 0.29 0.21 0.20 -0.55 8.29 8.43 3n4fA1 TYR 58 HA -0.19 0.33 1.14 -0.75 4.56 5.08 3n4fA1 TYR 58 HB2 -0.11 -0.00 0.08 -0.04 3.06 2.99 3n4fA1 TYR 58 HB3 -1.06 -0.02 -0.08 -0.04 2.98 1.78 3n4fA1 TYR 58 HD2 -0.41 0.00 -0.14 -0.04 7.15 6.55 3n4fA1 TYR 58 HE2 -0.08 0.00 -0.13 -0.04 6.85 6.60 3n4fA1 GLY 59 H -0.19 0.55 0.33 -0.55 8.43 8.58 3n4fA1 GLY 59 HA2 -0.35 0.02 0.32 -0.51 4.01 3.49 3n4fA1 GLY 59 HA3 -0.02 0.01 0.20 -0.51 4.01 3.68 3n4fA1 SER 60 H -1.68 0.06 0.12 -0.55 8.46 6.42 3n4fA1 SER 60 HA -0.39 0.26 0.63 -0.75 4.49 4.23 3n4fA1 SER 60 HB2 -0.59 -0.10 0.10 -0.04 3.95 3.32 3n4fA1 SER 60 HB3 -0.56 -0.03 0.10 -0.04 3.93 3.40 3n4fA1 SER 61 H -0.10 0.44 0.18 -0.55 8.46 8.43 3n4fA1 SER 61 HA 0.02 0.27 0.64 -0.75 4.49 4.67 3n4fA1 SER 61 HB2 -0.01 0.07 -0.05 -0.04 3.95 3.91 3n4fA1 SER 61 HB3 0.05 -0.15 -0.13 -0.04 3.93 3.65 3n4fA1 ILE 62 H -0.01 0.68 0.19 -0.55 8.25 8.56 3n4fA1 ILE 62 HA 0.11 0.14 0.75 -0.75 4.18 4.43 3n4fA1 ILE 62 HB 0.03 -0.07 0.07 -0.04 1.89 1.88 3n4fA1 ILE 62 HG12 -0.04 0.11 -0.02 -0.04 1.49 1.49 3n4fA1 ILE 62 HG13 -0.37 0.01 -0.32 -0.04 1.21 0.49 3n4fA1 ILE 62 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.74 3n4fA1 ILE 62 HD13 -0.19 -0.02 -0.13 -0.04 0.88 0.50 3n4fA1 HIS 63 H 0.25 0.12 0.03 -0.55 8.41 8.27 3n4fA1 HIS 63 HA -0.08 0.05 0.19 -0.75 4.63 4.03 3n4fA1 HIS 63 HB2 -0.10 0.13 -0.11 -0.04 3.26 3.14 3n4fA1 HIS 63 HB3 -0.09 0.03 0.06 -0.04 3.20 3.15 3n4fA1 HIS 63 HD2 -0.03 -0.04 0.02 -0.04 6.97 6.88 3n4fA1 HIS 63 HE1 -0.16 0.00 -0.04 -0.04 7.75 7.51 3n4fA1 THR 65 HA -0.17 0.05 0.20 -0.75 4.39 3.71 3n4fA1 THR 65 HB -0.18 0.02 0.09 -0.04 4.32 4.20 3n4fA1 THR 65 HG23 -0.06 0.03 -0.07 -0.04 1.22 1.07 3n4fA1 PRO 66 HA -1.73 0.09 0.43 -0.51 4.44 2.73 3n4fA1 PRO 66 HB2 -0.51 -0.00 0.04 -0.04 2.28 1.77 3n4fA1 PRO 66 HB3 -0.81 0.09 0.05 -0.04 2.02 1.31 3n4fA1 PRO 66 HG2 -0.66 0.07 0.06 -0.04 2.03 1.47 3n4fA1 PRO 66 HG3 -2.27 0.08 0.03 -0.04 2.03 -0.17 3n4fA1 PRO 66 HD2 -0.46 0.08 0.18 -0.04 3.68 3.43 3n4fA1 PRO 66 HD3 -0.77 0.16 0.10 -0.04 3.65 3.09 3n4fA1 GLU 67 H -0.25 0.12 -0.20 -0.55 8.60 7.71 3n4fA1 GLU 67 HA -0.11 0.08 0.36 -0.75 4.29 3.87 3n4fA1 GLU 67 HB2 -0.05 -0.02 0.04 -0.04 2.09 2.01 3n4fA1 GLU 67 HB3 -0.04 0.05 -0.03 -0.04 1.99 1.92 3n4fA1 GLU 67 HG2 -0.07 0.03 0.01 -0.04 2.34 2.27 3n4fA1 GLU 67 HG3 -0.10 0.03 0.01 -0.04 2.34 2.24 3n4fA1 TRP 68 H 0.13 0.11 -0.21 -0.55 7.97 7.46 3n4fA1 TRP 68 HA -0.02 0.01 0.43 -0.75 4.62 4.29 3n4fA1 TRP 68 HB2 -0.03 -0.06 0.19 -0.04 3.23 3.30 3n4fA1 TRP 68 HB3 0.00 0.24 0.13 -0.04 3.23 3.56 3n4fA1 TRP 68 HD1 0.01 -0.06 0.05 -0.04 7.22 7.18 3n4fA1 TRP 68 HE1 0.00 0.00 0.04 -0.04 10.20 10.21 3n4fA1 TRP 68 HE3 0.11 0.05 -0.45 -0.04 7.59 7.26 3n4fA1 TRP 68 HZ2 0.07 0.27 0.07 -0.04 7.44 7.81 3n4fA1 TRP 68 HZ3 0.13 -0.02 -0.18 -0.04 7.13 7.02 3n4fA1 TRP 68 HH2 0.26 -0.05 -0.07 -0.04 7.19 7.30 3n4fA1 ALA 69 H 0.29 0.50 -0.20 -0.55 8.40 8.44 3n4fA1 ALA 69 HA 0.36 0.01 0.26 -0.75 4.34 4.21 3n4fA1 ALA 69 HB3 0.41 0.02 -0.02 -0.04 1.41 1.78 3n4fA1 GLU 70 H -0.03 0.49 -0.20 -0.55 8.60 8.32 3n4fA1 GLU 70 HA 0.00 -0.01 0.44 -0.75 4.29 3.98 3n4fA1 GLU 70 HB2 -0.06 0.14 0.19 -0.04 2.09 2.32 3n4fA1 GLU 70 HB3 -0.03 -0.03 -0.02 -0.04 1.99 1.86 3n4fA1 GLU 70 HG2 -0.01 -0.02 0.09 -0.04 2.34 2.35 3n4fA1 GLU 70 HG3 -0.08 0.05 0.01 -0.04 2.34 2.28 3n4fA1 ASP 71 H -0.12 0.41 -0.22 -0.55 8.40 7.92 3n4fA1 ASP 71 HA -0.10 -0.01 0.37 -0.75 4.63 4.14 3n4fA1 ASP 71 HB2 -0.33 0.18 0.08 -0.04 2.71 2.60 3n4fA1 ASP 71 HB3 -0.19 -0.07 0.08 -0.04 2.70 2.48 3n4fA1 VAL 72 H -0.14 0.39 -0.53 -0.55 8.24 7.41 3n4fA1 VAL 72 HA -0.19 0.11 0.67 -0.75 4.13 3.97 3n4fA1 VAL 72 HB -0.07 0.09 -0.02 -0.04 2.12 2.08 3n4fA1 VAL 72 HG13 -0.12 -0.04 -0.08 -0.04 0.97 0.69 3n4fA1 VAL 72 HG23 -0.61 0.03 -0.14 -0.04 0.95 0.18 3n4fA1 ILE 73 H -0.05 0.32 -0.13 -0.55 8.25 7.85 3n4fA1 ILE 73 HA -0.01 0.01 0.29 -0.75 4.18 3.72 3n4fA1 ILE 73 HB 0.02 0.08 0.03 -0.04 1.89 1.98 3n4fA1 ILE 73 HG12 0.04 0.21 0.00 -0.04 1.49 1.70 3n4fA1 ILE 73 HG13 0.06 -0.08 -0.27 -0.04 1.21 0.88 3n4fA1 ILE 73 HG23 0.06 0.03 -0.39 -0.04 0.93 0.59 3n4fA1 ILE 73 HD13 0.06 -0.03 -0.32 -0.04 0.88 0.55 3n4fA1 GLY 74 H -0.00 0.70 0.24 -0.55 8.43 8.82 3n4fA1 GLY 74 HA2 0.10 -0.07 0.11 -0.51 4.01 3.64 3n4fA1 GLY 74 HA3 -0.01 -0.06 0.45 -0.51 4.01 3.87 3n4fA1 ARG 75 H -0.13 0.54 -0.31 -0.55 8.46 8.01 3n4fA1 ARG 75 HA -0.19 0.02 0.59 -0.75 4.34 4.02 3n4fA1 ARG 75 HB2 -0.18 0.04 0.06 -0.04 1.90 1.77 3n4fA1 ARG 75 HB3 -0.17 -0.00 0.01 -0.04 1.80 1.59 3n4fA1 ARG 75 HG2 -0.23 -0.06 -0.02 -0.04 1.67 1.31 3n4fA1 ARG 75 HG3 -0.20 0.14 -0.10 -0.04 1.67 1.47 3n4fA1 ARG 75 HD2 -0.14 -0.04 0.03 -0.04 3.22 3.03 3n4fA1 ARG 75 HD3 -0.10 -0.06 -0.03 -0.04 3.22 2.99 3n4fA1 ARG 76 H -0.09 0.11 0.16 -0.55 8.46 8.09 3n4fA1 ARG 76 HA -0.02 0.25 0.72 -0.75 4.34 4.53 3n4fA1 ARG 76 HB2 -0.03 -0.13 0.11 -0.04 1.90 1.81 3n4fA1 ARG 76 HB3 -0.01 0.00 0.08 -0.04 1.80 1.83 3n4fA1 ARG 76 HG2 -0.03 0.15 -0.00 -0.04 1.67 1.75 3n4fA1 ARG 76 HG3 -0.05 -0.04 0.10 -0.04 1.67 1.64 3n4fA1 ARG 76 HD2 -0.03 -0.11 0.05 -0.04 3.22 3.09 3n4fA1 ARG 76 HD3 -0.03 0.28 0.14 -0.04 3.22 3.56 3n4fA1 LEU 77 H 0.01 0.60 0.22 -0.55 8.37 8.65 3n4fA1 LEU 77 HA -0.08 0.05 0.35 -0.75 4.35 3.92 3n4fA1 LEU 77 HB2 -0.09 -0.00 -0.04 -0.04 1.64 1.47 3n4fA1 LEU 77 HB3 0.15 0.02 0.05 -0.04 1.64 1.82 3n4fA1 LEU 77 HG 0.34 0.02 -0.24 -0.04 1.64 1.73 3n4fA1 LEU 77 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.82 3n4fA1 LEU 77 HD23 0.03 0.00 -0.11 -0.04 0.89 0.78 3n4fA1 LEU 78 H 0.07 0.19 -0.17 -0.55 8.37 7.92 3n4fA1 LEU 78 HA 0.20 0.07 0.26 -0.75 4.35 4.13 3n4fA1 LEU 78 HB2 0.02 0.05 -0.02 -0.04 1.64 1.64 3n4fA1 LEU 78 HB3 0.02 -0.02 -0.07 -0.04 1.64 1.53 3n4fA1 LEU 78 HG 0.02 0.02 -0.01 -0.04 1.64 1.63 3n4fA1 LEU 78 HD13 -0.05 0.03 -0.08 -0.04 0.93 0.80 3n4fA1 LEU 78 HD23 0.02 -0.00 -0.14 -0.04 0.89 0.73 3n4fA1 ASP 79 H 0.00 0.21 -0.59 -0.55 8.40 7.47 3n4fA1 ASP 79 HA 0.04 0.12 0.43 -0.75 4.63 4.46 3n4fA1 ASP 79 HB2 -0.05 0.11 0.10 -0.04 2.71 2.83 3n4fA1 ASP 79 HB3 -0.02 -0.02 0.07 -0.04 2.70 2.69 3n4fA1 LEU 80 H -0.08 0.53 -0.31 -0.55 8.37 7.96 3n4fA1 LEU 80 HA -0.30 0.04 0.61 -0.75 4.35 3.95 3n4fA1 LEU 80 HB2 -0.48 0.14 0.02 -0.04 1.64 1.28 3n4fA1 LEU 80 HB3 -0.62 -0.14 0.05 -0.04 1.64 0.90 3n4fA1 LEU 80 HG -0.32 0.15 -0.05 -0.04 1.64 1.38 3n4fA1 LEU 80 HD13 -0.31 -0.02 -0.08 -0.04 0.93 0.47 3n4fA1 LEU 80 HD23 -1.08 -0.01 -0.10 -0.04 0.89 -0.34 3n4fA1 PHE 81 H 0.16 0.36 -0.28 -0.55 8.34 8.02 3n4fA1 PHE 81 HA 0.08 0.07 0.78 -0.75 4.62 4.78 3n4fA1 PHE 81 HB2 0.03 0.10 -0.04 -0.04 3.15 3.21 3n4fA1 PHE 81 HB3 0.05 0.06 -0.10 -0.04 3.06 3.03 3n4fA1 PHE 81 HD2 0.05 -0.01 -0.53 -0.04 7.28 6.75 3n4fA1 PHE 81 HE2 0.08 -0.02 -0.17 -0.04 7.38 7.22 3n4fA1 PHE 81 HZ 0.10 -0.01 -0.17 -0.04 7.32 7.19 3n4fA1 ASP 82 H 0.21 0.49 0.20 -0.55 8.40 8.75 3n4fA1 ASP 82 HA 0.10 0.23 0.78 -0.75 4.63 4.99 3n4fA1 ASP 82 HB2 0.09 0.05 0.12 -0.04 2.71 2.93 3n4fA1 ASP 82 HB3 0.09 -0.09 0.10 -0.04 2.70 2.75 3n4fA1 ASP 83 H 0.06 0.17 0.11 -0.55 8.40 8.19 3n4fA1 ASP 83 HA 0.04 0.15 0.26 -0.75 4.63 4.32 3n4fA1 ASP 83 HB2 0.02 0.05 0.08 -0.04 2.71 2.82 3n4fA1 ASP 83 HB3 0.03 0.04 0.09 -0.04 2.70 2.81 3n4fA1 ARG 84 H 0.06 -0.02 -0.41 -0.55 8.46 7.53 3n4fA1 ARG 84 HA 0.03 0.14 0.55 -0.75 4.34 4.30 3n4fA1 ARG 84 HB2 0.06 -0.09 0.01 -0.04 1.90 1.84 3n4fA1 ARG 84 HB3 0.05 0.11 0.04 -0.04 1.80 1.95 3n4fA1 ARG 84 HG2 0.03 0.06 0.02 -0.04 1.67 1.74 3n4fA1 ARG 84 HG3 0.03 -0.10 -0.00 -0.04 1.67 1.56 3n4fA1 ARG 84 HD2 0.04 -0.03 -0.00 -0.04 3.22 3.18 3n4fA1 ARG 84 HD3 0.03 0.07 0.00 -0.04 3.22 3.28 3n4fA1 GLY 85 H 0.08 0.48 -0.19 -0.55 8.43 8.25 3n4fA1 GLY 85 HA2 -0.10 0.03 0.25 -0.51 4.01 3.68 3n4fA1 GLY 85 HA3 -0.03 0.21 0.79 -0.51 4.01 4.47 3n4fA1 ARG 86 H 0.18 -0.02 -0.02 -0.55 8.46 8.04 3n4fA1 ARG 86 HA 0.26 0.22 0.80 -0.75 4.34 4.87 3n4fA1 ARG 86 HB2 0.12 -0.16 0.04 -0.04 1.90 1.86 3n4fA1 ARG 86 HB3 0.13 0.08 -0.09 -0.04 1.80 1.87 3n4fA1 ARG 86 HG2 0.11 0.13 -0.03 -0.04 1.67 1.84 3n4fA1 ARG 86 HG3 0.11 0.06 -0.27 -0.04 1.67 1.53 3n4fA1 ARG 86 HD2 0.06 -0.11 -0.06 -0.04 3.22 3.07 3n4fA1 ARG 86 HD3 0.05 -0.07 -0.04 -0.04 3.22 3.13 3n4fA1 LEU 87 H 0.29 0.17 0.07 -0.55 8.37 8.35 3n4fA1 LEU 87 HA -0.27 0.15 0.44 -0.75 4.35 3.92 3n4fA1 LEU 87 HB2 -0.01 0.02 0.06 -0.04 1.64 1.67 3n4fA1 LEU 87 HB3 0.06 -0.09 -0.00 -0.04 1.64 1.56 3n4fA1 LEU 87 HG -0.05 0.12 -0.04 -0.04 1.64 1.62 3n4fA1 LEU 87 HD13 -0.79 0.00 -0.17 -0.04 0.93 -0.07 3n4fA1 LEU 87 HD23 0.04 -0.04 -0.25 -0.04 0.89 0.59 3n4fA1 ARG 88 H 0.07 0.81 0.37 -0.55 8.46 9.15 3n4fA1 ARG 88 HA 0.09 0.03 0.46 -0.75 4.34 4.17 3n4fA1 ARG 88 HB2 0.34 0.07 0.11 -0.04 1.90 2.38 3n4fA1 ARG 88 HB3 0.06 -0.15 0.05 -0.04 1.80 1.73 3n4fA1 ARG 88 HG2 0.09 -0.08 -0.05 -0.04 1.67 1.58 3n4fA1 ARG 88 HG3 0.12 0.06 -0.27 -0.04 1.67 1.54 3n4fA1 ARG 88 HD2 0.24 0.10 -0.05 -0.04 3.22 3.47 3n4fA1 ARG 88 HD3 0.10 -0.11 -0.04 -0.04 3.22 3.14 3n4fA1 GLU 89 H 0.04 0.17 0.16 -0.55 8.60 8.43 3n4fA1 GLU 89 HA 0.05 0.07 0.39 -0.75 4.29 4.05 3n4fA1 GLU 89 HB2 0.02 0.06 0.15 -0.04 2.09 2.28 3n4fA1 GLU 89 HB3 0.00 -0.02 0.12 -0.04 1.99 2.05 3n4fA1 GLU 89 HG2 0.03 -0.00 -0.15 -0.04 2.34 2.18 3n4fA1 GLU 89 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 3n4fA1 ALA 90 H -0.11 0.10 -0.21 -0.55 8.40 7.64 3n4fA1 ALA 90 HA 0.01 0.07 0.33 -0.75 4.34 3.99 3n4fA1 ALA 90 HB3 -0.38 0.02 0.03 -0.04 1.41 1.04 3n4fA1 TYR 91 H 0.06 0.47 -0.45 -0.55 8.29 7.82 3n4fA1 TYR 91 HA 0.49 0.21 0.77 -0.75 4.56 5.29 3n4fA1 TYR 91 HB2 0.04 0.12 -0.04 -0.04 3.06 3.14 3n4fA1 TYR 91 HB3 0.16 -0.06 0.04 -0.04 2.98 3.08 3n4fA1 TYR 91 HD2 0.09 0.05 -0.03 -0.04 7.15 7.21 3n4fA1 TYR 91 HE2 -0.15 0.07 -0.05 -0.04 6.85 6.68 3n4fA1 ARG 92 H 0.13 0.41 -0.13 -0.55 8.46 8.32 3n4fA1 ARG 92 HA 0.09 0.00 0.21 -0.75 4.34 3.90 3n4fA1 ARG 92 HB2 0.07 0.12 0.20 -0.04 1.90 2.25 3n4fA1 ARG 92 HB3 0.07 -0.00 0.02 -0.04 1.80 1.85 3n4fA1 ARG 92 HG2 0.10 -0.10 -0.04 -0.04 1.67 1.58 3n4fA1 ARG 92 HG3 0.10 0.20 -0.22 -0.04 1.67 1.72 3n4fA1 ARG 92 HD2 0.07 0.00 0.03 -0.04 3.22 3.28 3n4fA1 ARG 92 HD3 0.09 -0.09 -0.04 -0.04 3.22 3.14 3n4fA1 LEU 93 H 0.05 0.21 0.04 -0.55 8.37 8.12 3n4fA1 LEU 93 HA 0.06 0.09 0.36 -0.75 4.35 4.11 3n4fA1 LEU 93 HB2 -0.05 0.09 0.01 -0.04 1.64 1.65 3n4fA1 LEU 93 HB3 -0.10 -0.05 -0.02 -0.04 1.64 1.43 3n4fA1 LEU 93 HG 0.06 -0.02 0.10 -0.04 1.64 1.74 3n4fA1 LEU 93 HD13 0.16 -0.00 -0.02 -0.04 0.93 1.02 3n4fA1 LEU 93 HD23 0.08 -0.01 0.00 -0.04 0.89 0.92 3n4fA1 GLN 94 H -0.07 0.04 -0.46 -0.55 8.47 7.44 3n4fA1 GLN 94 HA -0.18 0.11 0.57 -0.75 4.36 4.10 3n4fA1 GLN 94 HB2 -0.49 0.02 0.01 -0.04 2.15 1.65 3n4fA1 GLN 94 HB3 -0.76 -0.03 -0.09 -0.04 2.02 1.10 3n4fA1 GLN 94 HG2 -2.56 0.01 -0.08 -0.04 2.40 -0.27 3n4fA1 GLN 94 HG3 -0.68 0.11 -0.02 -0.04 2.39 1.76 3n4fA1 GLN 94 HE21 -0.08 -0.11 0.02 -0.04 6.97 6.77 3n4fA1 GLN 94 HE22 -0.51 0.43 0.08 -0.04 7.69 7.66 3n4fA1 LEU 95 H 0.07 0.39 0.02 -0.55 8.37 8.30 3n4fA1 LEU 95 HA 0.07 0.19 0.89 -0.75 4.35 4.75 3n4fA1 LEU 95 HB2 0.22 0.15 0.02 -0.04 1.64 1.99 3n4fA1 LEU 95 HB3 0.09 -0.10 0.01 -0.04 1.64 1.60 3n4fA1 LEU 95 HG 0.34 -0.04 -0.34 -0.04 1.64 1.56 3n4fA1 LEU 95 HD13 0.31 -0.00 -0.11 -0.04 0.93 1.09 3n4fA1 LEU 95 HD23 0.14 0.05 -0.14 -0.04 0.89 0.91 3n4fA1 GLU 96 H 0.05 0.54 0.21 -0.55 8.60 8.86 3n4fA1 GLU 96 HA 0.02 0.03 0.30 -0.75 4.29 3.89 3n4fA1 GLU 96 HB2 -0.03 -0.03 0.10 -0.04 2.09 2.09 3n4fA1 GLU 96 HB3 0.02 -0.02 0.20 -0.04 1.99 2.15 3n4fA1 GLU 96 HG2 -0.15 0.17 0.15 -0.04 2.34 2.46 3n4fA1 GLU 96 HG3 -0.81 -0.02 -0.06 -0.04 2.34 1.41 3n4fA1 TYR 97 H 0.08 0.24 -0.19 -0.55 8.29 7.87 3n4fA1 TYR 97 HA 0.21 0.06 0.45 -0.75 4.56 4.52 3n4fA1 TYR 97 HB2 -0.08 0.34 0.10 -0.04 3.06 3.37 3n4fA1 TYR 97 HB3 -0.04 -0.10 0.09 -0.04 2.98 2.90 3n4fA1 TYR 97 HD2 -0.29 0.11 0.02 -0.04 7.15 6.95 3n4fA1 TYR 97 HE2 -0.00 0.06 0.04 -0.04 6.85 6.90 3n4fA1 PRO 98 HA 0.16 0.05 0.04 -0.51 4.44 4.17 3n4fA1 PRO 98 HB2 0.04 0.04 -0.13 -0.04 2.28 2.20 3n4fA1 PRO 98 HB3 -0.01 0.06 -0.14 -0.04 2.02 1.89 3n4fA1 PRO 98 HG2 0.04 0.09 0.05 -0.04 2.03 2.18 3n4fA1 PRO 98 HG3 -0.02 0.08 0.01 -0.04 2.03 2.06 3n4fA1 PRO 98 HD2 0.11 -0.05 -0.22 -0.04 3.68 3.47 3n4fA1 PRO 98 HD3 0.07 0.19 -0.12 -0.04 3.65 3.75 3n4fA1 VAL 99 H 0.12 0.66 -0.36 -0.55 8.24 8.11 3n4fA1 VAL 99 HA 0.16 0.01 0.34 -0.75 4.13 3.89 3n4fA1 VAL 99 HB 0.07 0.12 0.03 -0.04 2.12 2.29 3n4fA1 VAL 99 HG13 0.15 -0.01 -0.22 -0.04 0.97 0.85 3n4fA1 VAL 99 HG23 -0.04 -0.01 -0.07 -0.04 0.95 0.79 3n4fA1 LEU 100 H 0.18 0.70 0.03 -0.55 8.37 8.74 3n4fA1 LEU 100 HA 0.14 0.05 0.48 -0.75 4.35 4.27 3n4fA1 LEU 100 HB2 0.26 0.03 0.18 -0.04 1.64 2.07 3n4fA1 LEU 100 HB3 -0.16 -0.04 0.02 -0.04 1.64 1.42 3n4fA1 LEU 100 HG 0.12 0.08 0.11 -0.04 1.64 1.90 3n4fA1 LEU 100 HD13 -0.16 -0.03 -0.08 -0.04 0.93 0.62 3n4fA1 LEU 100 HD23 0.16 0.01 -0.04 -0.04 0.89 0.98 3n4fA1 ASP 101 H 0.33 0.68 -0.13 -0.55 8.40 8.73 3n4fA1 ASP 101 HA 0.03 -0.12 0.55 -0.75 4.63 4.33 3n4fA1 ASP 101 HB2 0.56 0.07 0.25 -0.04 2.71 3.55 3n4fA1 ASP 101 HB3 0.30 0.05 0.25 -0.04 2.70 3.25 3n4fA1 TRP 102 H 0.33 0.64 -0.09 -0.55 7.97 8.30 3n4fA1 TRP 102 HA 0.00 0.06 0.46 -0.75 4.62 4.39 3n4fA1 TRP 102 HB2 -0.00 -0.00 0.08 -0.04 3.23 3.27 3n4fA1 TRP 102 HB3 0.03 0.10 0.11 -0.04 3.23 3.43 3n4fA1 TRP 102 HD1 -0.07 -0.06 -0.48 -0.04 7.22 6.57 3n4fA1 TRP 102 HE1 -0.15 0.20 0.03 -0.04 10.20 10.23 3n4fA1 TRP 102 HE3 0.03 0.09 -0.33 -0.04 7.59 7.34 3n4fA1 TRP 102 HZ2 -0.57 0.10 -0.16 -0.04 7.44 6.76 3n4fA1 TRP 102 HZ3 0.10 0.00 -0.11 -0.04 7.13 7.08 3n4fA1 TRP 102 HH2 -1.38 -0.02 -0.08 -0.04 7.19 5.66 3n4fA1 LEU 103 H 0.35 0.63 -0.10 -0.55 8.37 8.70 3n4fA1 LEU 103 HA 0.13 -0.02 0.35 -0.75 4.35 4.05 3n4fA1 LEU 103 HB2 0.15 0.10 0.16 -0.04 1.64 2.01 3n4fA1 LEU 103 HB3 0.13 0.00 -0.02 -0.04 1.64 1.71 3n4fA1 LEU 103 HG 0.57 0.01 0.01 -0.04 1.64 2.18 3n4fA1 LEU 103 HD13 0.35 -0.01 -0.14 -0.04 0.93 1.09 3n4fA1 LEU 103 HD23 0.39 -0.01 -0.06 -0.04 0.89 1.17 3n4fA1 GLY 104 H -0.05 0.50 -0.14 -0.55 8.43 8.19 3n4fA1 GLY 104 HA2 -0.12 0.09 0.50 -0.51 4.01 3.97 3n4fA1 GLY 104 HA3 -0.14 -0.07 0.46 -0.51 4.01 3.75 3n4fA1 GLN 105 H -0.16 0.58 0.02 -0.55 8.47 8.36 3n4fA1 GLN 105 HA -0.15 -0.02 0.51 -0.75 4.36 3.95 3n4fA1 GLN 105 HB2 -0.40 0.10 0.14 -0.04 2.15 1.95 3n4fA1 GLN 105 HB3 -0.19 -0.05 0.08 -0.04 2.02 1.82 3n4fA1 GLN 105 HG2 -0.05 0.36 0.16 -0.04 2.40 2.83 3n4fA1 GLN 105 HG3 -0.02 0.05 0.10 -0.04 2.39 2.47 3n4fA1 GLN 105 HE21 0.05 0.10 -0.13 -0.04 6.97 6.95 3n4fA1 GLN 105 HE22 0.07 -0.11 -0.03 -0.04 7.69 7.59 3n4fA1 ARG 106 H -0.64 0.62 -0.11 -0.55 8.46 7.78 3n4fA1 ARG 106 HA -0.52 0.02 0.44 -0.75 4.34 3.52 3n4fA1 ARG 106 HB2 -1.90 -0.04 0.05 -0.04 1.90 -0.03 3n4fA1 ARG 106 HB3 -0.89 0.06 0.14 -0.04 1.80 1.06 3n4fA1 ARG 106 HG2 -0.87 -0.09 -0.05 -0.04 1.67 0.62 3n4fA1 ARG 106 HG3 -0.22 0.03 -0.23 -0.04 1.67 1.21 3n4fA1 ARG 106 HD2 -0.30 -0.06 -0.01 -0.04 3.22 2.81 3n4fA1 ARG 106 HD3 -0.29 0.05 0.09 -0.04 3.22 3.02 3n4fA1 GLN 107 H -0.21 0.70 0.01 -0.55 8.47 8.42 3n4fA1 GLN 107 HA -0.06 0.07 0.64 -0.75 4.36 4.26 3n4fA1 GLN 107 HB2 -0.07 0.04 0.06 -0.04 2.15 2.13 3n4fA1 GLN 107 HB3 -0.04 -0.05 0.08 -0.04 2.02 1.97 3n4fA1 GLN 107 HG2 0.04 -0.06 -0.02 -0.04 2.40 2.32 3n4fA1 GLN 107 HG3 -0.01 0.07 0.06 -0.04 2.39 2.47 3n4fA1 GLN 107 HE21 0.03 0.02 -0.04 -0.04 6.97 6.94 3n4fA1 GLN 107 HE22 0.07 -0.03 -0.04 -0.04 7.69 7.65 3n4fA1 GLY 108 H -0.16 0.19 -0.58 -0.55 8.43 7.33 3n4fA1 GLY 108 HA2 -0.10 -0.04 0.35 -0.51 4.01 3.72 3n4fA1 GLY 108 HA3 -0.08 -0.02 0.45 -0.51 4.01 3.85 3n4fA1 LYS 109 H -0.11 0.51 0.12 -0.55 8.42 8.38 3n4fA1 LYS 109 HA -0.11 0.24 0.76 -0.75 4.32 4.46 3n4fA1 LYS 109 HB2 -0.10 -0.09 -0.12 -0.04 1.87 1.53 3n4fA1 LYS 109 HB3 -0.13 0.04 -0.07 -0.04 1.79 1.58 3n4fA1 LYS 109 HG2 -0.08 -0.00 -0.00 -0.04 1.46 1.34 3n4fA1 LYS 109 HG3 -0.07 0.18 -0.42 -0.04 1.46 1.11 3n4fA1 LYS 109 HD2 -0.05 -0.05 -0.11 -0.04 1.69 1.44 3n4fA1 LYS 109 HD3 -0.06 -0.01 -0.11 -0.04 1.68 1.45 3n4fA1 LYS 109 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.83 3n4fA1 LYS 109 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 3n4fA1 PRO 110 HA -0.14 0.25 0.62 -0.51 4.44 4.65 3n4fA1 PRO 110 HB2 -0.71 -0.20 -0.03 -0.04 2.28 1.30 3n4fA1 PRO 110 HB3 -0.11 0.32 -0.05 -0.04 2.02 2.14 3n4fA1 PRO 110 HG2 -0.89 -0.13 0.05 -0.04 2.03 1.02 3n4fA1 PRO 110 HG3 -0.33 0.07 0.02 -0.04 2.03 1.75 3n4fA1 PRO 110 HD2 -0.21 0.06 0.18 -0.04 3.68 3.67 3n4fA1 PRO 110 HD3 -0.14 0.41 -0.10 -0.04 3.65 3.77 3n4fA1 VAL 111 H -0.29 0.61 0.18 -0.55 8.24 8.20 3n4fA1 VAL 111 HA -0.20 0.06 0.34 -0.75 4.13 3.57 3n4fA1 VAL 111 HB -0.74 0.00 0.01 -0.04 2.12 1.36 3n4fA1 VAL 111 HG13 -0.21 0.01 -0.20 -0.04 0.97 0.53 3n4fA1 VAL 111 HG23 -1.27 -0.00 -0.18 -0.04 0.95 -0.54 3n4fA1 TYR 112 H 0.46 0.14 -0.23 -0.55 8.29 8.11 3n4fA1 TYR 112 HA 0.19 0.13 0.25 -0.75 4.56 4.37 3n4fA1 TYR 112 HB2 0.01 0.06 0.05 -0.04 3.06 3.13 3n4fA1 TYR 112 HB3 0.01 -0.07 0.11 -0.04 2.98 2.99 3n4fA1 TYR 112 HD2 -0.24 -0.01 -0.23 -0.04 7.15 6.63 3n4fA1 TYR 112 HE2 -0.08 0.18 -0.12 -0.04 6.85 6.78 3n4fA1 ASP 113 H -0.59 0.18 -0.41 -0.55 8.40 7.02 3n4fA1 ASP 113 HA 0.00 0.06 0.39 -0.75 4.63 4.33 3n4fA1 ASP 113 HB2 -0.41 -0.04 0.06 -0.04 2.71 2.29 3n4fA1 ASP 113 HB3 -0.28 0.26 0.07 -0.04 2.70 2.70 3n4fA1 LEU 114 H -0.07 0.31 -0.26 -0.55 8.37 7.80 3n4fA1 LEU 114 HA -0.01 0.02 0.40 -0.75 4.35 4.01 3n4fA1 LEU 114 HB2 -0.02 0.08 0.09 -0.04 1.64 1.75 3n4fA1 LEU 114 HB3 0.00 -0.08 0.05 -0.04 1.64 1.57 3n4fA1 LEU 114 HG -0.10 0.14 -0.17 -0.04 1.64 1.47 3n4fA1 LEU 114 HD13 -0.06 -0.03 -0.17 -0.04 0.93 0.63 3n4fA1 LEU 114 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.69 3n4fA1 VAL 115 H 0.09 0.32 -0.27 -0.55 8.24 7.83 3n4fA1 VAL 115 HA 0.10 0.32 0.85 -0.75 4.13 4.65 3n4fA1 VAL 115 HB 0.20 0.01 0.06 -0.04 2.12 2.35 3n4fA1 VAL 115 HG13 0.28 -0.02 -0.17 -0.04 0.97 1.02 3n4fA1 VAL 115 HG23 0.32 0.01 -0.23 -0.04 0.95 1.00 3n4fA1 SER 116 H 0.06 0.13 -0.37 -0.55 8.46 7.73 3n4fA1 SER 116 HA 0.03 -0.01 0.23 -0.75 4.49 3.99 3n4fA1 SER 116 HB2 0.06 0.01 0.15 -0.04 3.95 4.13 3n4fA1 SER 116 HB3 0.01 -0.07 0.09 -0.04 3.93 3.92 3n4fA1 GLY 117 H -0.11 0.72 0.38 -0.55 8.43 8.87 3n4fA1 GLY 117 HA2 0.02 0.11 0.70 -0.51 4.01 4.33 3n4fA1 GLY 117 HA3 0.04 -0.05 0.39 -0.51 4.01 3.88 3n4fA1 ALA 118 H 0.05 0.11 0.14 -0.55 8.40 8.16 3n4fA1 ALA 118 HA -0.01 0.14 0.31 -0.75 4.34 4.03 3n4fA1 ALA 118 HB3 0.04 -0.01 0.09 -0.04 1.41 1.49 3n4fA1 HIS 119 H 0.10 0.04 -0.30 -0.55 8.41 7.70 3n4fA1 HIS 119 HA 0.01 0.04 0.39 -0.75 4.63 4.31 3n4fA1 HIS 119 HB2 0.01 0.03 0.11 -0.04 3.26 3.37 3n4fA1 HIS 119 HB3 0.02 -0.09 0.05 -0.04 3.20 3.14 3n4fA1 HIS 119 HD2 -0.01 -0.01 -0.19 -0.04 6.97 6.72 3n4fA1 HIS 119 HE1 0.03 -0.12 -0.70 -0.04 7.75 6.91 3n4fA1 LEU 120 H -0.31 0.47 -0.58 -0.55 8.37 7.40 3n4fA1 LEU 120 HA -0.09 0.08 0.89 -0.75 4.35 4.48 3n4fA1 LEU 120 HB2 -0.49 -0.01 -0.08 -0.04 1.64 1.01 3n4fA1 LEU 120 HB3 -0.19 0.04 0.11 -0.04 1.64 1.55 3n4fA1 LEU 120 HG -0.08 -0.01 0.02 -0.04 1.64 1.53 3n4fA1 LEU 120 HD13 -0.09 -0.02 -0.06 -0.04 0.93 0.71 3n4fA1 LEU 120 HD23 -0.04 0.01 -0.19 -0.04 0.89 0.64 3n4fA1 GLU 121 H -0.03 0.11 0.08 -0.55 8.60 8.20 3n4fA1 GLU 121 HA -0.02 0.19 0.61 -0.75 4.29 4.31 3n4fA1 GLU 121 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.08 3n4fA1 GLU 121 HB3 -0.01 -0.07 0.09 -0.04 1.99 1.96 3n4fA1 GLU 121 HG2 -0.01 0.09 -0.11 -0.04 2.34 2.27 3n4fA1 GLU 121 HG3 -0.01 0.04 -0.11 -0.04 2.34 2.22 3n4fA1 THR 122 H -0.00 0.08 0.15 -0.55 8.28 7.96 3n4fA1 THR 122 HA 0.01 0.09 0.26 -0.75 4.39 3.99 3n4fA1 THR 122 HB -0.00 -0.02 0.04 -0.04 4.32 4.30 3n4fA1 THR 122 HG23 -0.00 0.01 0.03 -0.04 1.22 1.22 3n4fA1 GLY 123 H 0.03 0.17 0.13 -0.55 8.43 8.22 3n4fA1 GLY 123 HA2 0.02 -0.00 0.35 -0.51 4.01 3.86 3n4fA1 GLY 123 HA3 0.01 0.08 0.53 -0.51 4.01 4.12 3n4fA1 ALA 124 H 0.02 0.28 -0.36 -0.55 8.40 7.80 3n4fA1 ALA 124 HA -0.01 -0.04 0.26 -0.75 4.34 3.80 3n4fA1 ALA 124 HB3 -0.02 0.04 0.01 -0.04 1.41 1.39 3n4fA1 SER 125 H -0.03 0.05 0.16 -0.55 8.46 8.10 3n4fA1 SER 125 HA -0.04 0.06 0.57 -0.75 4.49 4.32 3n4fA1 SER 125 HB2 -0.04 -0.05 0.12 -0.04 3.95 3.94 3n4fA1 SER 125 HB3 -0.06 0.05 -0.09 -0.04 3.93 3.80 3n4fA1 LEU 126 H -0.29 0.20 0.14 -0.55 8.37 7.87 3n4fA1 LEU 126 HA -0.29 0.16 0.78 -0.75 4.35 4.25 3n4fA1 LEU 126 HB2 -1.06 0.04 -0.00 -0.04 1.64 0.57 3n4fA1 LEU 126 HB3 -0.76 -0.02 0.13 -0.04 1.64 0.95 3n4fA1 LEU 126 HG -0.34 -0.02 -0.33 -0.04 1.64 0.91 3n4fA1 LEU 126 HD13 -0.28 0.01 -0.09 -0.04 0.93 0.53 3n4fA1 LEU 126 HD23 -0.52 0.03 -0.11 -0.04 0.89 0.26 3n4fA1 VAL 127 H -0.21 0.32 0.12 -0.55 8.24 7.92 3n4fA1 VAL 127 HA -0.32 0.20 0.93 -0.75 4.13 4.19 3n4fA1 VAL 127 HB -0.22 0.01 0.06 -0.04 2.12 1.93 3n4fA1 VAL 127 HG13 -0.44 -0.00 -0.24 -0.04 0.97 0.25 3n4fA1 VAL 127 HG23 -0.43 -0.02 -0.26 -0.04 0.95 0.21 3n4fA1 VAL 128 H -0.14 0.59 0.24 -0.55 8.24 8.38 3n4fA1 VAL 128 HA -0.08 0.27 0.95 -0.75 4.13 4.51 3n4fA1 VAL 128 HB -0.03 -0.11 0.09 -0.04 2.12 2.03 3n4fA1 VAL 128 HG13 -0.03 0.05 -0.06 -0.04 0.97 0.89 3n4fA1 VAL 128 HG23 -0.20 0.02 -0.15 -0.04 0.95 0.58 3n4fA1 PRO 129 HA 0.07 0.18 0.72 -0.51 4.44 4.89 3n4fA1 PRO 129 HB2 -0.51 0.10 0.20 -0.04 2.28 2.03 3n4fA1 PRO 129 HB3 -0.21 0.03 0.19 -0.04 2.02 1.98 3n4fA1 PRO 129 HG2 -0.27 0.12 0.17 -0.04 2.03 2.01 3n4fA1 PRO 129 HG3 -0.13 0.00 0.12 -0.04 2.03 1.99 3n4fA1 PRO 129 HD2 0.00 0.16 0.23 -0.04 3.68 4.03 3n4fA1 PRO 129 HD3 -0.06 0.17 0.26 -0.04 3.65 3.98 3n4fA1 CYS 130 H 0.23 0.69 0.42 -0.55 8.50 9.30 3n4fA1 CYS 130 HA 0.19 0.16 0.66 -0.75 4.58 4.83 3n4fA1 CYS 130 HB2 -0.04 -0.01 0.05 -0.04 2.97 2.93 3n4fA1 CYS 130 HB3 0.02 0.02 -0.09 -0.04 2.97 2.88 3n4fA1 TYR 131 H -0.37 0.50 0.27 -0.55 8.29 8.14 3n4fA1 TYR 131 HA -0.24 0.19 0.67 -0.75 4.56 4.43 3n4fA1 TYR 131 HB2 -0.38 -0.00 -0.35 -0.04 3.06 2.29 3n4fA1 TYR 131 HB3 -0.74 0.08 -0.20 -0.04 2.98 2.08 3n4fA1 TYR 131 HD2 -0.55 0.04 -0.52 -0.04 7.15 6.08 3n4fA1 TYR 131 HE2 0.11 0.00 -0.24 -0.04 6.85 6.68 3n4fA1 ASP 132 H -0.17 0.76 0.33 -0.55 8.40 8.78 3n4fA1 ASP 132 HA 0.09 0.17 0.80 -0.75 4.63 4.94 3n4fA1 ASP 132 HB2 -0.10 0.03 0.12 -0.04 2.71 2.73 3n4fA1 ASP 132 HB3 -0.01 0.07 0.28 -0.04 2.70 2.99 3n4fA1 THR 133 H 0.12 0.61 0.31 -0.55 8.28 8.78 3n4fA1 THR 133 HA 0.26 0.16 0.61 -0.75 4.39 4.66 3n4fA1 THR 133 HB 0.13 -0.01 -0.05 -0.04 4.32 4.35 3n4fA1 THR 133 HG23 0.23 0.06 -0.26 -0.04 1.22 1.20 3n4fA1 SER 134 H 0.19 0.12 -0.21 -0.55 8.46 8.02 3n4fA1 SER 134 HA 0.29 0.08 0.23 -0.75 4.49 4.34 3n4fA1 SER 134 HB2 0.11 0.03 0.15 -0.04 3.95 4.19 3n4fA1 SER 134 HB3 0.12 -0.08 0.13 -0.04 3.93 4.06 3n4fA1 LEU 135 H 0.19 0.29 -0.47 -0.55 8.37 7.83 3n4fA1 LEU 135 HA 0.16 0.11 0.56 -0.75 4.35 4.43 3n4fA1 LEU 135 HB2 0.10 0.13 0.19 -0.04 1.64 2.02 3n4fA1 LEU 135 HB3 0.09 0.01 0.09 -0.04 1.64 1.78 3n4fA1 LEU 135 HG 0.20 -0.10 -0.16 -0.04 1.64 1.54 3n4fA1 LEU 135 HD13 0.13 0.02 -0.14 -0.04 0.93 0.90 3n4fA1 LEU 135 HD23 0.08 0.03 -0.23 -0.04 0.89 0.72 3n4fA1 TYR 136 H 0.34 0.37 0.09 -0.55 8.29 8.54 3n4fA1 TYR 136 HA -0.04 0.09 0.49 -0.75 4.56 4.35 3n4fA1 TYR 136 HB2 0.00 -0.08 0.08 -0.04 3.06 3.03 3n4fA1 TYR 136 HB3 -0.05 0.04 -0.10 -0.04 2.98 2.84 3n4fA1 TYR 136 HD2 -0.17 0.07 -0.40 -0.04 7.15 6.62 3n4fA1 TYR 136 HE2 -0.78 0.07 -0.09 -0.04 6.85 6.01 3n4fA1 PHE 137 H 0.09 0.72 0.10 -0.55 8.34 8.69 3n4fA1 PHE 137 HA 0.03 0.14 0.52 -0.75 4.62 4.57 3n4fA1 PHE 137 HB2 0.02 -0.11 0.13 -0.04 3.15 3.15 3n4fA1 PHE 137 HB3 0.02 -0.07 0.07 -0.04 3.06 3.04 3n4fA1 PHE 137 HD2 -0.01 0.05 -0.22 -0.04 7.28 7.07 3n4fA1 PHE 137 HE2 0.09 0.08 -0.63 -0.04 7.38 6.87 3n4fA1 PHE 137 HZ -0.01 0.04 -0.79 -0.04 7.32 6.51 3n4fA1 ASP 138 H 0.18 0.62 0.10 -0.55 8.40 8.76 3n4fA1 ASP 138 HA 0.15 0.07 0.65 -0.75 4.63 4.74 3n4fA1 ASP 138 HB2 0.12 0.11 0.08 -0.04 2.71 2.98 3n4fA1 ASP 138 HB3 0.11 0.03 0.15 -0.04 2.70 2.94 3n4fA1 ASP 139 H 0.11 0.06 -0.32 -0.55 8.40 7.71 3n4fA1 ASP 139 HA 0.03 0.20 0.49 -0.75 4.63 4.59 3n4fA1 ASP 139 HB2 -0.05 -0.02 0.08 -0.04 2.71 2.68 3n4fA1 ASP 139 HB3 0.01 0.14 0.00 -0.04 2.70 2.81 3n4fA1 LEU 140 H 0.14 0.17 -0.25 -0.55 8.37 7.88 3n4fA1 LEU 140 HA 0.02 0.12 0.22 -0.75 4.35 3.95 3n4fA1 LEU 140 HB2 0.10 0.01 0.01 -0.04 1.64 1.71 3n4fA1 LEU 140 HB3 0.07 0.08 0.06 -0.04 1.64 1.81 3n4fA1 LEU 140 HG 0.12 -0.03 -0.01 -0.04 1.64 1.68 3n4fA1 LEU 140 HD13 0.09 0.01 0.01 -0.04 0.93 0.99 3n4fA1 LEU 140 HD23 -0.05 0.01 -0.07 -0.04 0.89 0.73 3n4fA1 HIS 141 H 0.40 0.09 -0.47 -0.55 8.41 7.88 3n4fA1 HIS 141 HA 0.02 0.15 0.68 -0.75 4.63 4.72 3n4fA1 HIS 141 HB2 0.02 -0.01 0.08 -0.04 3.26 3.31 3n4fA1 HIS 141 HB3 0.02 -0.02 0.02 -0.04 3.20 3.17 3n4fA1 HIS 141 HD2 0.01 -0.03 -0.09 -0.04 6.97 6.81 3n4fA1 HIS 141 HE1 0.02 0.24 0.12 -0.04 7.75 8.09 3n4fA1 LEU 142 H -0.23 0.62 -0.18 -0.55 8.37 8.03 3n4fA1 LEU 142 HA -0.16 0.10 0.80 -0.75 4.35 4.33 3n4fA1 LEU 142 HB2 -0.21 0.14 0.07 -0.04 1.64 1.60 3n4fA1 LEU 142 HB3 -0.15 -0.12 -0.07 -0.04 1.64 1.26 3n4fA1 LEU 142 HG -1.19 -0.06 -0.14 -0.04 1.64 0.20 3n4fA1 LEU 142 HD13 -0.15 -0.02 -0.20 -0.04 0.93 0.52 3n4fA1 LEU 142 HD23 -0.16 0.01 -0.09 -0.04 0.89 0.60 3n4fA1 ALA 143 H -0.04 0.12 0.15 -0.55 8.40 8.08 3n4fA1 ALA 143 HA -0.01 0.19 0.56 -0.75 4.34 4.32 3n4fA1 ALA 143 HB3 -0.00 0.00 0.05 -0.04 1.41 1.43 3n4fA1 ASP 144 H -0.04 0.05 -0.01 -0.55 8.40 7.86 3n4fA1 ASP 144 HA -0.01 0.11 0.52 -0.75 4.63 4.49 3n4fA1 ASP 144 HB2 -0.01 0.10 0.07 -0.04 2.71 2.83 3n4fA1 ASP 144 HB3 -0.03 0.02 0.15 -0.04 2.70 2.80 3n4fA1 GLU 145 H -0.02 0.22 0.19 -0.55 8.60 8.46 3n4fA1 GLU 145 HA -0.04 0.12 0.30 -0.75 4.29 3.91 3n4fA1 GLU 145 HB2 -0.03 0.07 0.11 -0.04 2.09 2.20 3n4fA1 GLU 145 HB3 -0.02 -0.03 0.13 -0.04 1.99 2.02 3n4fA1 GLU 145 HG2 -0.04 0.02 -0.22 -0.04 2.34 2.06 3n4fA1 GLU 145 HG3 -0.05 0.01 0.02 -0.04 2.34 2.27 3n4fA1 ARG 146 H -0.02 0.07 -0.16 -0.55 8.46 7.81 3n4fA1 ARG 146 HA -0.03 0.12 0.36 -0.75 4.34 4.05 3n4fA1 ARG 146 HB2 -0.02 -0.08 0.02 -0.04 1.90 1.78 3n4fA1 ARG 146 HB3 -0.02 0.08 -0.10 -0.04 1.80 1.73 3n4fA1 ARG 146 HG2 -0.02 0.07 0.02 -0.04 1.67 1.70 3n4fA1 ARG 146 HG3 -0.01 -0.05 0.03 -0.04 1.67 1.59 3n4fA1 ARG 146 HD2 -0.01 0.02 -0.00 -0.04 3.22 3.19 3n4fA1 ARG 146 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.13 3n4fA1 ALA 147 H -0.03 0.07 -0.31 -0.55 8.40 7.58 3n4fA1 ALA 147 HA -0.03 0.09 0.46 -0.75 4.34 4.11 3n4fA1 ALA 147 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 3n4fA1 ALA 148 H -0.05 0.40 -0.18 -0.55 8.40 8.03 3n4fA1 ALA 148 HA -0.06 -0.00 0.40 -0.75 4.34 3.92 3n4fA1 ALA 148 HB3 -0.06 0.03 0.02 -0.04 1.41 1.36 3n4fA1 VAL 149 H -0.04 0.50 -0.10 -0.55 8.24 8.05 3n4fA1 VAL 149 HA -0.03 0.04 0.42 -0.75 4.13 3.80 3n4fA1 VAL 149 HB -0.03 0.02 0.12 -0.04 2.12 2.19 3n4fA1 VAL 149 HG13 -0.04 0.01 -0.05 -0.04 0.97 0.84 3n4fA1 VAL 149 HG23 -0.04 0.02 -0.15 -0.04 0.95 0.73 3n4fA1 ALA 150 H -0.03 0.43 -0.13 -0.55 8.40 8.13 3n4fA1 ALA 150 HA -0.03 0.05 0.35 -0.75 4.34 3.96 3n4fA1 ALA 150 HB3 -0.02 -0.02 0.08 -0.04 1.41 1.41 3n4fA1 LEU 151 H -0.01 0.45 -0.28 -0.55 8.37 7.97 3n4fA1 LEU 151 HA 0.01 0.00 0.35 -0.75 4.35 3.96 3n4fA1 LEU 151 HB2 0.01 -0.02 0.08 -0.04 1.64 1.67 3n4fA1 LEU 151 HB3 0.01 0.15 0.13 -0.04 1.64 1.89 3n4fA1 LEU 151 HG 0.06 -0.03 0.06 -0.04 1.64 1.69 3n4fA1 LEU 151 HD13 0.09 -0.01 0.03 -0.04 0.93 0.99 3n4fA1 LEU 151 HD23 0.13 -0.02 -0.10 -0.04 0.89 0.86 3n4fA1 GLN 153 HA -0.10 -0.11 0.30 -0.75 4.36 3.70 3n4fA1 GLN 153 HB2 -0.05 0.05 0.07 -0.04 2.15 2.19 3n4fA1 GLN 153 HB3 -0.07 -0.04 -0.08 -0.04 2.02 1.79 3n4fA1 GLN 153 HG2 -0.09 0.07 -0.13 -0.04 2.40 2.21 3n4fA1 GLN 153 HG3 -0.06 0.06 -0.03 -0.04 2.39 2.31 3n4fA1 GLN 153 HE21 -0.05 -0.08 -0.00 -0.04 6.97 6.80 3n4fA1 GLN 153 HE22 -0.06 0.42 0.14 -0.04 7.69 8.15 3n4fA1 GLU 154 H -0.02 0.58 -0.66 -0.55 8.60 7.96 3n4fA1 GLU 154 HA -0.02 0.02 0.46 -0.75 4.29 3.99 3n4fA1 GLU 154 HB2 -0.01 0.05 0.12 -0.04 2.09 2.21 3n4fA1 GLU 154 HB3 0.01 0.03 0.13 -0.04 1.99 2.11 3n4fA1 GLU 154 HG2 0.00 0.00 0.10 -0.04 2.34 2.40 3n4fA1 GLU 154 HG3 0.00 -0.08 0.02 -0.04 2.34 2.25 3n4fA1 GLU 155 H 0.01 0.52 0.27 -0.55 8.60 8.85 3n4fA1 GLU 155 HA 0.05 0.02 0.54 -0.75 4.29 4.14 3n4fA1 GLU 155 HB2 0.04 0.03 -0.01 -0.04 2.09 2.10 3n4fA1 GLU 155 HB3 0.07 -0.08 -0.07 -0.04 1.99 1.87 3n4fA1 GLU 155 HG2 0.05 -0.04 0.04 -0.04 2.34 2.35 3n4fA1 GLU 155 HG3 0.05 0.19 0.09 -0.04 2.34 2.63 3n4fA1 ALA 156 H -0.05 0.16 -0.31 -0.55 8.40 7.65 3n4fA1 ALA 156 HA 0.00 -0.07 0.17 -0.75 4.34 3.69 3n4fA1 ALA 156 HB3 -0.49 0.06 0.08 -0.04 1.41 1.01 3n4fA1 GLN 158 HA 0.07 -0.09 0.34 -0.75 4.36 3.92 3n4fA1 GLN 158 HB2 0.08 0.14 0.08 -0.04 2.15 2.41 3n4fA1 GLN 158 HB3 0.07 -0.11 -0.01 -0.04 2.02 1.92 3n4fA1 GLN 158 HG2 0.04 -0.09 0.07 -0.04 2.40 2.39 3n4fA1 GLN 158 HG3 0.04 0.32 0.16 -0.04 2.39 2.87 3n4fA1 GLN 158 HE21 0.03 -0.07 -0.03 -0.04 6.97 6.87 3n4fA1 GLN 158 HE22 0.03 0.03 -0.07 -0.04 7.69 7.64 3n4fA1 GLY 159 H 0.17 0.50 -0.80 -0.55 8.43 7.76 3n4fA1 GLY 159 HA2 0.12 -0.03 0.55 -0.51 4.01 4.14 3n4fA1 GLY 159 HA3 0.24 0.01 0.32 -0.51 4.01 4.07 3n4fA1 TYR 160 H 0.36 0.72 0.28 -0.55 8.29 9.10 3n4fA1 TYR 160 HA 0.12 0.36 0.50 -0.75 4.56 4.78 3n4fA1 TYR 160 HB2 0.19 0.08 0.06 -0.04 3.06 3.35 3n4fA1 TYR 160 HB3 0.07 -0.05 -0.08 -0.04 2.98 2.88 3n4fA1 TYR 160 HD2 0.14 -0.03 -0.14 -0.04 7.15 7.07 3n4fA1 TYR 160 HE2 0.03 0.03 0.03 -0.04 6.85 6.90 3n4fA1 ALA 161 H 0.18 0.20 -0.40 -0.55 8.40 7.83 3n4fA1 ALA 161 HA 0.13 0.06 0.36 -0.75 4.34 4.13 3n4fA1 ALA 161 HB3 0.08 0.03 0.05 -0.04 1.41 1.53 3n4fA1 LYS 162 H 0.04 0.28 -0.46 -0.55 8.42 7.73 3n4fA1 LYS 162 HA -0.01 0.14 0.84 -0.75 4.32 4.53 3n4fA1 LYS 162 HB2 0.02 0.04 0.15 -0.04 1.87 2.04 3n4fA1 LYS 162 HB3 -0.00 -0.09 0.20 -0.04 1.79 1.86 3n4fA1 LYS 162 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 3n4fA1 LYS 162 HG3 0.04 0.11 -0.04 -0.04 1.46 1.53 3n4fA1 LYS 162 HD2 0.05 -0.08 0.02 -0.04 1.69 1.64 3n4fA1 LYS 162 HD3 0.05 -0.03 -0.01 -0.04 1.68 1.65 3n4fA1 LYS 162 HE2 0.08 0.33 -0.10 -0.04 2.99 3.26 3n4fA1 LYS 162 HE3 0.09 -0.08 0.01 -0.04 2.99 2.97 3n4fA1 GLY 163 H -0.11 0.54 -0.33 -0.55 8.43 7.99 3n4fA1 GLY 163 HA2 -0.20 -0.01 0.26 -0.51 4.01 3.55 3n4fA1 GLY 163 HA3 -0.14 0.14 0.33 -0.51 4.01 3.82 3n4fA1 GLN 164 H -0.14 0.51 -0.14 -0.55 8.47 8.16 3n4fA1 GLN 164 HA -0.28 -0.02 0.58 -0.75 4.36 3.88 3n4fA1 GLN 164 HB2 -0.11 -0.02 -0.34 -0.04 2.15 1.64 3n4fA1 GLN 164 HB3 -0.47 -0.01 -0.03 -0.04 2.02 1.47 3n4fA1 GLN 164 HG2 -0.12 0.12 -0.12 -0.04 2.40 2.25 3n4fA1 GLN 164 HG3 -0.03 -0.10 -0.04 -0.04 2.39 2.18 3n4fA1 GLN 164 HE21 -0.66 -0.02 -0.23 -0.04 6.97 6.01 3n4fA1 GLN 164 HE22 -0.39 0.04 -0.17 -0.04 7.69 7.13 3n4fA1 ARG 165 H -0.49 0.01 0.27 -0.55 8.46 7.70 3n4fA1 ARG 165 HA -0.20 0.24 0.82 -0.75 4.34 4.44 3n4fA1 ARG 165 HB2 -0.75 0.02 0.02 -0.04 1.90 1.16 3n4fA1 ARG 165 HB3 -0.40 0.04 0.04 -0.04 1.80 1.44 3n4fA1 ARG 165 HG2 -0.34 -0.08 -0.49 -0.04 1.67 0.73 3n4fA1 ARG 165 HG3 -0.23 0.04 -0.28 -0.04 1.67 1.16 3n4fA1 ARG 165 HD2 -0.11 0.02 0.00 -0.04 3.22 3.09 3n4fA1 ARG 165 HD3 -0.51 0.17 0.04 -0.04 3.22 2.88 3n4fA1 HIS 166 H -0.60 -0.06 0.30 -0.55 8.41 7.51 3n4fA1 HIS 166 HA -0.19 0.40 1.00 -0.75 4.63 5.09 3n4fA1 HIS 166 HB2 -0.32 0.00 0.23 -0.04 3.26 3.13 3n4fA1 HIS 166 HB3 -0.40 0.03 0.11 -0.04 3.20 2.90 3n4fA1 HIS 166 HD2 0.08 0.28 0.27 -0.04 6.97 7.56 3n4fA1 HIS 166 HE1 -0.01 0.22 0.08 -0.04 7.75 7.99 3n4fA1 PHE 167 H -0.01 0.67 0.31 -0.55 8.34 8.76 3n4fA1 PHE 167 HA 0.02 0.10 1.00 -0.75 4.62 4.98 3n4fA1 PHE 167 HB2 -0.03 0.04 0.05 -0.04 3.15 3.16 3n4fA1 PHE 167 HB3 0.00 -0.02 -0.09 -0.04 3.06 2.91 3n4fA1 PHE 167 HD2 0.03 0.03 -0.12 -0.04 7.28 7.18 3n4fA1 PHE 167 HE2 0.08 0.10 -0.12 -0.04 7.38 7.39 3n4fA1 PHE 167 HZ 0.18 0.10 -0.17 -0.04 7.32 7.38 3n4fA1 LYS 168 H 0.10 0.58 0.19 -0.55 8.42 8.74 3n4fA1 LYS 168 HA -0.20 0.16 0.90 -0.75 4.32 4.43 3n4fA1 LYS 168 HB2 -0.64 0.00 -0.10 -0.04 1.87 1.09 3n4fA1 LYS 168 HB3 0.05 -0.05 0.03 -0.04 1.79 1.79 3n4fA1 LYS 168 HG2 -0.06 0.00 -0.26 -0.04 1.46 1.10 3n4fA1 LYS 168 HG3 -0.20 0.10 -0.14 -0.04 1.46 1.18 3n4fA1 LYS 168 HD2 0.11 -0.01 -0.15 -0.04 1.69 1.60 3n4fA1 LYS 168 HD3 0.08 -0.09 -0.19 -0.04 1.68 1.44 3n4fA1 LYS 168 HE2 0.37 0.03 -0.19 -0.04 2.99 3.16 3n4fA1 LYS 168 HE3 -0.06 0.03 -0.17 -0.04 2.99 2.75 3n4fA1 ILE 169 H -0.04 0.25 0.16 -0.55 8.25 8.07 3n4fA1 ILE 169 HA 0.03 0.20 0.71 -0.75 4.18 4.36 3n4fA1 ILE 169 HB 0.01 -0.04 0.10 -0.04 1.89 1.91 3n4fA1 ILE 169 HG12 0.03 0.04 -0.14 -0.04 1.49 1.37 3n4fA1 ILE 169 HG13 0.04 -0.04 -0.33 -0.04 1.21 0.84 3n4fA1 ILE 169 HG23 0.03 0.02 -0.19 -0.04 0.93 0.75 3n4fA1 ILE 169 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.79 3n4fA1 LYS 170 H -0.04 0.63 0.26 -0.55 8.42 8.71 3n4fA1 LYS 170 HA -0.08 0.11 0.80 -0.75 4.32 4.39 3n4fA1 LYS 170 HB2 -0.07 -0.00 0.14 -0.04 1.87 1.89 3n4fA1 LYS 170 HB3 -0.32 -0.09 0.07 -0.04 1.79 1.41 3n4fA1 LYS 170 HG2 -0.57 0.15 -0.10 -0.04 1.46 0.90 3n4fA1 LYS 170 HG3 -1.27 -0.06 0.01 -0.04 1.46 0.10 3n4fA1 LYS 170 HD2 -0.42 -0.06 0.04 -0.04 1.69 1.21 3n4fA1 LYS 170 HD3 -0.30 0.01 -0.09 -0.04 1.68 1.26 3n4fA1 LYS 170 HE2 -0.64 0.12 -0.08 -0.04 2.99 2.34 3n4fA1 LYS 170 HE3 -1.38 -0.02 -0.06 -0.04 2.99 1.49 3n4fA1 VAL 171 H 0.04 0.68 0.34 -0.55 8.24 8.75 3n4fA1 VAL 171 HA 0.13 0.14 0.76 -0.75 4.13 4.40 3n4fA1 VAL 171 HB 0.14 -0.19 0.09 -0.04 2.12 2.11 3n4fA1 VAL 171 HG13 0.07 0.07 -0.26 -0.04 0.97 0.80 3n4fA1 VAL 171 HG23 -0.04 0.00 -0.34 -0.04 0.95 0.53 3n4fA1 GLY 172 H 0.07 0.12 0.13 -0.55 8.43 8.20 3n4fA1 GLY 172 HA2 -0.06 0.01 0.28 -0.51 4.01 3.73 3n4fA1 GLY 172 HA3 -0.08 0.30 0.85 -0.51 4.01 4.57 3n4fA1 ARG 173 H -0.13 0.10 -0.04 -0.55 8.46 7.84 3n4fA1 ARG 173 HA -0.28 0.11 0.23 -0.75 4.34 3.64 3n4fA1 ARG 173 HB2 -0.23 0.06 0.07 -0.04 1.90 1.77 3n4fA1 ARG 173 HB3 -0.24 0.05 -0.07 -0.04 1.80 1.51 3n4fA1 ARG 173 HG2 -1.26 0.01 -0.06 -0.04 1.67 0.32 3n4fA1 ARG 173 HG3 -1.33 -0.02 -0.07 -0.04 1.67 0.21 3n4fA1 ARG 173 HD2 -0.28 -0.00 -0.07 -0.04 3.22 2.83 3n4fA1 ARG 173 HD3 -0.28 0.03 -0.08 -0.04 3.22 2.84 3n4fA1 GLY 174 H 0.04 0.01 -0.45 -0.55 8.43 7.48 3n4fA1 GLY 174 HA2 0.05 0.14 0.16 -0.51 4.01 3.85 3n4fA1 GLY 174 HA3 0.06 0.03 0.20 -0.51 4.01 3.79 3n4fA1 GLY 175 H 0.09 0.51 -0.36 -0.55 8.43 8.13 3n4fA1 GLY 175 HA2 0.07 0.04 0.50 -0.51 4.01 4.11 3n4fA1 GLY 175 HA3 0.06 0.10 0.40 -0.51 4.01 4.06 3n4fA1 ARG 176 H 0.01 0.05 0.00 -0.55 8.46 7.97 3n4fA1 ARG 176 HA -0.06 0.19 0.88 -0.75 4.34 4.59 3n4fA1 ARG 176 HB2 -0.12 0.04 -0.07 -0.04 1.90 1.70 3n4fA1 ARG 176 HB3 -0.41 0.07 0.00 -0.04 1.80 1.42 3n4fA1 ARG 176 HG2 -0.39 -0.04 -0.34 -0.04 1.67 0.86 3n4fA1 ARG 176 HG3 -0.12 -0.03 0.02 -0.04 1.67 1.49 3n4fA1 ARG 176 HD2 -0.11 0.05 0.01 -0.04 3.22 3.13 3n4fA1 ARG 176 HD3 -0.31 -0.00 -0.23 -0.04 3.22 2.64 3n4fA1 HIS 177 H 0.03 0.12 0.07 -0.55 8.41 8.09 3n4fA1 HIS 177 HA 0.08 0.17 0.30 -0.75 4.63 4.42 3n4fA1 HIS 177 HB2 0.17 0.03 0.10 -0.04 3.26 3.52 3n4fA1 HIS 177 HB3 0.13 -0.03 0.05 -0.04 3.20 3.32 3n4fA1 HIS 177 HD2 0.40 0.03 -0.11 -0.04 6.97 7.25 3n4fA1 HIS 177 HE1 0.07 -0.08 -0.29 -0.04 7.75 7.40 3n4fA1 PRO 179 HA 0.06 0.05 0.22 -0.51 4.44 4.27 3n4fA1 PRO 179 HB2 0.11 -0.17 -0.03 -0.04 2.28 2.15 3n4fA1 PRO 179 HB3 0.06 0.09 0.07 -0.04 2.02 2.20 3n4fA1 PRO 179 HG2 0.10 -0.16 0.04 -0.04 2.03 1.96 3n4fA1 PRO 179 HG3 0.07 0.07 0.05 -0.04 2.03 2.18 3n4fA1 PRO 179 HD2 0.05 0.03 0.07 -0.04 3.68 3.79 3n4fA1 PRO 179 HD3 0.05 0.10 0.21 -0.04 3.65 3.97 3n4fA1 LEU 180 H 0.09 0.19 0.12 -0.55 8.37 8.22 3n4fA1 LEU 180 HA 0.07 0.08 0.30 -0.75 4.35 4.05 3n4fA1 LEU 180 HB2 0.07 0.18 0.16 -0.04 1.64 2.01 3n4fA1 LEU 180 HB3 0.10 -0.07 0.16 -0.04 1.64 1.79 3n4fA1 LEU 180 HG 0.08 -0.06 -0.15 -0.04 1.64 1.47 3n4fA1 LEU 180 HD13 0.08 0.01 -0.09 -0.04 0.93 0.90 3n4fA1 LEU 180 HD23 0.06 0.01 0.00 -0.04 0.89 0.92 3n4fA1 TRP 181 H 0.27 0.12 -0.04 -0.55 7.97 7.77 3n4fA1 TRP 181 HA -0.01 0.08 0.35 -0.75 4.62 4.29 3n4fA1 TRP 181 HB2 -0.00 0.03 0.11 -0.04 3.23 3.32 3n4fA1 TRP 181 HB3 -0.00 -0.03 0.10 -0.04 3.23 3.26 3n4fA1 TRP 181 HD1 -0.01 -0.00 0.01 -0.04 7.22 7.17 3n4fA1 TRP 181 HE1 -0.01 0.04 -0.02 -0.04 10.20 10.17 3n4fA1 TRP 181 HE3 -0.01 -0.06 -0.13 -0.04 7.59 7.36 3n4fA1 TRP 181 HZ2 -0.01 0.04 -0.02 -0.04 7.44 7.41 3n4fA1 TRP 181 HZ3 -0.01 0.02 -0.04 -0.04 7.13 7.06 3n4fA1 TRP 181 HH2 -0.01 0.03 -0.02 -0.04 7.19 7.15 3n4fA1 GLU 182 H 0.33 0.10 -0.15 -0.55 8.60 8.34 3n4fA1 GLU 182 HA -0.09 0.05 0.36 -0.75 4.29 3.86 3n4fA1 GLU 182 HB2 0.13 0.09 0.03 -0.04 2.09 2.30 3n4fA1 GLU 182 HB3 0.08 0.06 -0.03 -0.04 1.99 2.06 3n4fA1 GLU 182 HG2 0.21 0.07 0.01 -0.04 2.34 2.60 3n4fA1 GLU 182 HG3 0.61 -0.01 0.01 -0.04 2.34 2.91 3n4fA1 GLY 183 H 0.03 0.73 -0.16 -0.55 8.43 8.49 3n4fA1 GLY 183 HA2 -0.07 0.06 0.34 -0.51 4.01 3.83 3n4fA1 GLY 183 HA3 -0.02 0.06 0.10 -0.51 4.01 3.65 3n4fA1 THR 184 H -0.07 0.63 -0.13 -0.55 8.28 8.17 3n4fA1 THR 184 HA -0.02 -0.09 0.47 -0.75 4.39 3.99 3n4fA1 THR 184 HB -0.19 0.16 0.16 -0.04 4.32 4.41 3n4fA1 THR 184 HG23 -0.17 -0.01 -0.04 -0.04 1.22 0.96 3n4fA1 LYS 185 H -0.35 0.51 -0.08 -0.55 8.42 7.95 3n4fA1 LYS 185 HA -0.29 0.05 0.48 -0.75 4.32 3.80 3n4fA1 LYS 185 HB2 -0.82 0.11 0.15 -0.04 1.87 1.26 3n4fA1 LYS 185 HB3 -0.35 0.07 0.11 -0.04 1.79 1.59 3n4fA1 LYS 185 HG2 -0.26 -0.02 -0.00 -0.04 1.46 1.14 3n4fA1 LYS 185 HG3 -0.45 0.01 0.05 -0.04 1.46 1.02 3n4fA1 LYS 185 HD2 -1.17 -0.01 -0.02 -0.04 1.69 0.45 3n4fA1 LYS 185 HD3 -0.48 -0.02 -0.01 -0.04 1.68 1.14 3n4fA1 LYS 185 HE2 -0.11 0.02 -0.01 -0.04 2.99 2.86 3n4fA1 LYS 185 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.99 3n4fA1 ARG 186 H -0.15 0.60 -0.18 -0.55 8.46 8.18 3n4fA1 ARG 186 HA -0.09 -0.01 0.39 -0.75 4.34 3.88 3n4fA1 ARG 186 HB2 -0.09 0.03 0.07 -0.04 1.90 1.87 3n4fA1 ARG 186 HB3 -0.11 0.07 0.18 -0.04 1.80 1.89 3n4fA1 ARG 186 HG2 -0.12 -0.01 -0.10 -0.04 1.67 1.40 3n4fA1 ARG 186 HG3 -0.11 -0.01 -0.27 -0.04 1.67 1.24 3n4fA1 ARG 186 HD2 -0.07 -0.00 -0.09 -0.04 3.22 3.01 3n4fA1 ARG 186 HD3 -0.07 -0.04 0.01 -0.04 3.22 3.07 3n4fA1 ASP 187 H -0.09 0.64 0.00 -0.55 8.40 8.41 3n4fA1 ASP 187 HA -0.06 0.04 0.46 -0.75 4.63 4.31 3n4fA1 ASP 187 HB2 0.00 0.19 0.22 -0.04 2.71 3.09 3n4fA1 ASP 187 HB3 0.07 0.03 -0.00 -0.04 2.70 2.75 3n4fA1 ILE 188 H -0.07 0.53 -0.17 -0.55 8.25 7.99 3n4fA1 ILE 188 HA -0.02 0.02 0.33 -0.75 4.18 3.75 3n4fA1 ILE 188 HB -0.10 0.12 0.18 -0.04 1.89 2.05 3n4fA1 ILE 188 HG12 -0.04 0.02 0.04 -0.04 1.49 1.47 3n4fA1 ILE 188 HG13 -0.07 0.03 0.11 -0.04 1.21 1.24 3n4fA1 ILE 188 HG23 -0.04 -0.00 -0.09 -0.04 0.93 0.75 3n4fA1 ILE 188 HD13 -0.12 -0.03 -0.06 -0.04 0.88 0.63 3n4fA1 ALA 189 H -0.07 0.52 -0.09 -0.55 8.40 8.20 3n4fA1 ALA 189 HA -0.05 0.01 0.35 -0.75 4.34 3.90 3n4fA1 ALA 189 HB3 -0.06 0.00 0.08 -0.04 1.41 1.40 3n4fA1 ILE 190 H -0.05 0.65 -0.13 -0.55 8.25 8.17 3n4fA1 ILE 190 HA -0.04 0.03 0.43 -0.75 4.18 3.85 3n4fA1 ILE 190 HB -0.03 0.14 0.19 -0.04 1.89 2.14 3n4fA1 ILE 190 HG12 -0.06 0.19 -0.04 -0.04 1.49 1.53 3n4fA1 ILE 190 HG13 -0.04 -0.08 -0.08 -0.04 1.21 0.96 3n4fA1 ILE 190 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.73 3n4fA1 ILE 190 HD13 -0.04 -0.02 -0.21 -0.04 0.88 0.57 3n4fA1 VAL 191 H -0.02 0.60 -0.04 -0.55 8.24 8.24 3n4fA1 VAL 191 HA -0.01 0.03 0.43 -0.75 4.13 3.82 3n4fA1 VAL 191 HB 0.00 0.07 0.10 -0.04 2.12 2.25 3n4fA1 VAL 191 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.83 3n4fA1 VAL 191 HG23 0.02 0.03 -0.03 -0.04 0.95 0.93 3n4fA1 ARG 192 H -0.02 0.67 -0.06 -0.55 8.46 8.50 3n4fA1 ARG 192 HA -0.02 0.00 0.38 -0.75 4.34 3.95 3n4fA1 ARG 192 HB2 -0.03 0.00 0.12 -0.04 1.90 1.95 3n4fA1 ARG 192 HB3 -0.02 0.00 0.03 -0.04 1.80 1.77 3n4fA1 ARG 192 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 3n4fA1 ARG 192 HG3 -0.02 0.20 0.05 -0.04 1.67 1.86 3n4fA1 ARG 192 HD2 -0.02 0.00 0.00 -0.04 3.22 3.17 3n4fA1 ARG 192 HD3 -0.03 0.00 -0.04 -0.04 3.22 3.11 3n4fA1 GLY 193 H -0.04 0.57 -0.22 -0.55 8.43 8.19 3n4fA1 GLY 193 HA2 -0.04 -0.03 0.40 -0.51 4.01 3.82 3n4fA1 GLY 193 HA3 -0.05 0.09 0.34 -0.51 4.01 3.88 3n4fA1 ILE 194 H -0.06 0.56 -0.01 -0.55 8.25 8.19 3n4fA1 ILE 194 HA -0.16 0.05 0.55 -0.75 4.18 3.87 3n4fA1 ILE 194 HB -0.08 0.04 0.14 -0.04 1.89 1.95 3n4fA1 ILE 194 HG12 -0.16 -0.04 0.06 -0.04 1.49 1.31 3n4fA1 ILE 194 HG13 -0.08 0.10 0.07 -0.04 1.21 1.26 3n4fA1 ILE 194 HG23 -0.30 -0.01 -0.10 -0.04 0.93 0.47 3n4fA1 ILE 194 HD13 -0.04 -0.03 -0.07 -0.04 0.88 0.70 3n4fA1 SER 195 H -0.04 0.55 -0.09 -0.55 8.46 8.34 3n4fA1 SER 195 HA -0.01 0.07 0.35 -0.75 4.49 4.14 3n4fA1 SER 195 HB2 0.01 -0.02 0.08 -0.04 3.95 3.97 3n4fA1 SER 195 HB3 -0.01 0.08 0.12 -0.04 3.93 4.08 3n4fA1 GLU 196 H -0.05 0.34 -0.39 -0.55 8.60 7.96 3n4fA1 GLU 196 HA -0.03 0.02 0.52 -0.75 4.29 4.04 3n4fA1 GLU 196 HB2 -0.04 0.14 0.17 -0.04 2.09 2.32 3n4fA1 GLU 196 HB3 -0.06 0.06 0.06 -0.04 1.99 2.02 3n4fA1 GLU 196 HG2 -0.04 -0.06 0.00 -0.04 2.34 2.20 3n4fA1 GLU 196 HG3 -0.04 -0.02 0.05 -0.04 2.34 2.30 3n4fA1 VAL 197 H -0.10 0.35 -0.04 -0.55 8.24 7.89 3n4fA1 VAL 197 HA -0.13 -0.01 0.52 -0.75 4.13 3.75 3n4fA1 VAL 197 HB -0.17 0.08 0.26 -0.04 2.12 2.25 3n4fA1 VAL 197 HG13 -0.25 0.01 -0.10 -0.04 0.97 0.59 3n4fA1 VAL 197 HG23 -0.11 -0.02 0.02 -0.04 0.95 0.79 3n4fA1 ALA 198 H -0.10 0.50 -0.15 -0.55 8.40 8.09 3n4fA1 ALA 198 HA 0.13 -0.01 0.36 -0.75 4.34 4.07 3n4fA1 ALA 198 HB3 0.09 -0.00 0.05 -0.04 1.41 1.51 3n4fA1 GLY 199 H -0.01 0.26 -0.31 -0.55 8.43 7.83 3n4fA1 GLY 199 HA2 0.01 0.03 0.35 -0.51 4.01 3.89 3n4fA1 GLY 199 HA3 0.05 0.06 0.72 -0.51 4.01 4.33 3n4fA1 PRO 200 HA 0.04 0.12 0.45 -0.51 4.44 4.53 3n4fA1 PRO 200 HB2 0.03 0.04 0.02 -0.04 2.28 2.33 3n4fA1 PRO 200 HB3 0.02 0.01 0.13 -0.04 2.02 2.15 3n4fA1 PRO 200 HG2 0.03 0.00 0.12 -0.04 2.03 2.15 3n4fA1 PRO 200 HG3 0.02 0.01 0.11 -0.04 2.03 2.13 3n4fA1 PRO 200 HD2 0.03 0.12 0.26 -0.04 3.68 4.05 3n4fA1 PRO 200 HD3 0.02 0.12 0.21 -0.04 3.65 3.96 3n4fA1 ALA 201 H 0.06 0.07 -0.15 -0.55 8.40 7.83 3n4fA1 ALA 201 HA 0.07 0.10 0.48 -0.75 4.34 4.24 3n4fA1 ALA 201 HB3 0.06 -0.01 0.05 -0.04 1.41 1.47 3n4fA1 GLY 202 H 0.10 0.23 -0.49 -0.55 8.43 7.72 3n4fA1 GLY 202 HA2 0.14 0.03 0.54 -0.51 4.01 4.20 3n4fA1 GLY 202 HA3 0.17 0.09 0.29 -0.51 4.01 4.04 3n4fA1 LYS 203 H 0.69 0.07 0.23 -0.55 8.42 8.85 3n4fA1 LYS 203 HA 0.04 0.24 0.73 -0.75 4.32 4.57 3n4fA1 LYS 203 HB2 -0.38 -0.10 0.15 -0.04 1.87 1.49 3n4fA1 LYS 203 HB3 -0.29 -0.07 0.06 -0.04 1.79 1.46 3n4fA1 LYS 203 HG2 -0.08 0.06 0.01 -0.04 1.46 1.41 3n4fA1 LYS 203 HG3 -0.17 0.11 0.07 -0.04 1.46 1.43 3n4fA1 LYS 203 HD2 -0.53 -0.03 0.01 -0.04 1.69 1.09 3n4fA1 LYS 203 HD3 -1.14 -0.05 -0.01 -0.04 1.68 0.44 3n4fA1 LYS 203 HE2 -0.42 -0.02 -0.01 -0.04 2.99 2.51 3n4fA1 LYS 203 HE3 -0.13 0.02 -0.00 -0.04 2.99 2.84 3n4fA1 ILE 204 H -0.01 0.59 0.34 -0.55 8.25 8.62 3n4fA1 ILE 204 HA -0.02 0.32 0.88 -0.75 4.18 4.60 3n4fA1 ILE 204 HB 0.01 0.01 -0.07 -0.04 1.89 1.80 3n4fA1 ILE 204 HG12 0.06 0.23 -0.22 -0.04 1.49 1.51 3n4fA1 ILE 204 HG13 0.03 -0.10 -0.08 -0.04 1.21 1.02 3n4fA1 ILE 204 HG23 -0.00 -0.01 -0.01 -0.04 0.93 0.86 3n4fA1 ILE 204 HD13 0.12 0.02 -0.18 -0.04 0.88 0.81 3n4fA1 ILE 206 HA -0.00 0.04 0.39 -0.75 4.18 3.86 3n4fA1 ILE 206 HB 0.06 -0.09 -0.07 -0.04 1.89 1.75 3n4fA1 ILE 206 HG12 0.07 0.17 0.09 -0.04 1.49 1.77 3n4fA1 ILE 206 HG13 0.10 -0.17 0.02 -0.04 1.21 1.12 3n4fA1 ILE 206 HG23 0.02 0.01 -0.09 -0.04 0.93 0.84 3n4fA1 ILE 206 HD13 0.12 -0.01 -0.11 -0.04 0.88 0.83 3n4fA1 ASP 207 H -0.00 0.56 0.21 -0.55 8.40 8.62 3n4fA1 ASP 207 HA 0.03 0.26 0.99 -0.75 4.63 5.16 3n4fA1 ASP 207 HB2 0.06 0.09 -0.18 -0.04 2.71 2.63 3n4fA1 ASP 207 HB3 -0.06 0.02 0.02 -0.04 2.70 2.65 3n4fA1 ALA 208 H -0.08 0.51 0.08 -0.55 8.40 8.37 3n4fA1 ALA 208 HA -0.20 0.31 0.67 -0.75 4.34 4.36 3n4fA1 ALA 208 HB3 -0.52 0.01 0.04 -0.04 1.41 0.90 3n4fA1 ASN 209 H -0.08 0.11 -0.19 -0.55 8.53 7.83 3n4fA1 ASN 209 HA -0.04 0.00 0.27 -0.75 4.76 4.25 3n4fA1 ASN 209 HB2 -0.09 -0.06 -0.11 -0.04 2.88 2.59 3n4fA1 ASN 209 HB3 -0.04 0.01 0.18 -0.04 2.79 2.90 3n4fA1 ASN 209 HD21 -0.04 0.04 -0.05 -0.04 7.03 6.95 3n4fA1 ASN 209 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 3n4fA1 ASN 210 H -0.06 0.63 -0.29 -0.55 8.53 8.27 3n4fA1 ASN 210 HA 0.03 -0.04 -0.24 -0.75 4.76 3.75 3n4fA1 ASN 210 HB2 0.04 0.23 -0.22 -0.04 2.88 2.89 3n4fA1 ASN 210 HB3 0.09 -0.04 0.12 -0.04 2.79 2.91 3n4fA1 ASN 210 HD21 0.18 -0.05 -0.12 -0.04 7.03 7.00 3n4fA1 ASN 210 HD22 0.09 0.10 -0.12 -0.04 7.74 7.76 3n4fA1 ALA 211 H -0.10 0.44 -0.29 -0.55 8.40 7.90 3n4fA1 ALA 211 HA 0.03 0.12 0.37 -0.75 4.34 4.11 3n4fA1 ALA 211 HB3 -0.05 -0.04 0.19 -0.04 1.41 1.47 3n4fA1 TYR 212 H 0.07 0.34 -0.14 -0.55 8.29 8.01 3n4fA1 TYR 212 HA 0.06 0.06 0.72 -0.75 4.56 4.65 3n4fA1 TYR 212 HB2 0.12 0.24 0.06 -0.04 3.06 3.44 3n4fA1 TYR 212 HB3 0.11 -0.07 0.13 -0.04 2.98 3.10 3n4fA1 TYR 212 HD2 0.03 0.05 -0.12 -0.04 7.15 7.08 3n4fA1 TYR 212 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.73 3n4fA1 ASN 213 H 0.15 -0.03 0.17 -0.55 8.53 8.26 3n4fA1 ASN 213 HA 0.00 0.25 0.31 -0.75 4.76 4.57 3n4fA1 ASN 213 HB2 -0.12 -0.04 0.20 -0.04 2.88 2.88 3n4fA1 ASN 213 HB3 -0.00 0.22 0.10 -0.04 2.79 3.06 3n4fA1 ASN 213 HD21 -0.02 0.02 0.01 -0.04 7.03 6.99 3n4fA1 ASN 213 HD22 -0.03 0.12 0.02 -0.04 7.74 7.82 3n4fA1 LEU 214 H -0.33 0.22 0.10 -0.55 8.37 7.82 3n4fA1 LEU 214 HA 0.07 0.13 0.36 -0.75 4.35 4.16 3n4fA1 LEU 214 HB2 -0.48 0.02 0.10 -0.04 1.64 1.24 3n4fA1 LEU 214 HB3 -0.24 -0.01 0.12 -0.04 1.64 1.47 3n4fA1 LEU 214 HG -0.21 0.01 -0.18 -0.04 1.64 1.22 3n4fA1 LEU 214 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 3n4fA1 LEU 214 HD23 -0.15 0.01 0.01 -0.04 0.89 0.72 3n4fA1 ASN 215 H -0.13 0.12 -0.06 -0.55 8.53 7.92 3n4fA1 ASN 215 HA -0.20 0.18 0.50 -0.75 4.76 4.49 3n4fA1 ASN 215 HB2 -0.09 -0.02 0.08 -0.04 2.88 2.82 3n4fA1 ASN 215 HB3 -0.08 0.07 -0.01 -0.04 2.79 2.72 3n4fA1 ASN 215 HD21 -0.06 0.07 -0.00 -0.04 7.03 6.99 3n4fA1 ASN 215 HD22 -0.06 0.00 0.01 -0.04 7.74 7.65 3n4fA1 LEU 216 H -0.09 0.03 -0.28 -0.55 8.37 7.48 3n4fA1 LEU 216 HA -0.18 0.00 0.53 -0.75 4.35 3.94 3n4fA1 LEU 216 HB2 -0.09 0.00 0.15 -0.04 1.64 1.65 3n4fA1 LEU 216 HB3 -0.45 0.00 -0.01 -0.04 1.64 1.14 3n4fA1 LEU 216 HG -0.05 -0.04 -0.01 -0.04 1.64 1.50 3n4fA1 LEU 216 HD13 0.07 -0.02 0.02 -0.04 0.93 0.96 3n4fA1 LEU 216 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.78 3n4fA1 THR 217 H -0.10 0.46 -0.17 -0.55 8.28 7.93 3n4fA1 THR 217 HA -0.23 0.04 0.44 -0.75 4.39 3.89 3n4fA1 THR 217 HB 0.06 0.12 0.11 -0.04 4.32 4.57 3n4fA1 THR 217 HG23 0.07 0.01 -0.09 -0.04 1.22 1.16 3n4fA1 LYS 218 H -0.29 0.48 -0.10 -0.55 8.42 7.96 3n4fA1 LYS 218 HA -0.79 0.10 0.43 -0.75 4.32 3.30 3n4fA1 LYS 218 HB2 -0.47 -0.00 0.14 -0.04 1.87 1.49 3n4fA1 LYS 218 HB3 -0.69 0.03 -0.03 -0.04 1.79 1.06 3n4fA1 LYS 218 HG2 -3.27 0.06 -0.00 -0.04 1.46 -1.80 3n4fA1 LYS 218 HG3 -0.93 -0.01 0.00 -0.04 1.46 0.48 3n4fA1 LYS 218 HD2 -0.49 -0.09 -0.09 -0.04 1.69 0.98 3n4fA1 LYS 218 HD3 -0.91 0.03 -0.04 -0.04 1.68 0.73 3n4fA1 LYS 218 HE2 -0.79 0.07 -0.07 -0.04 2.99 2.17 3n4fA1 LYS 218 HE3 -0.38 -0.08 -0.11 -0.04 2.99 2.38 3n4fA1 GLU 219 H -0.19 0.34 -0.24 -0.55 8.60 7.97 3n4fA1 GLU 219 HA -0.01 0.06 0.41 -0.75 4.29 4.00 3n4fA1 GLU 219 HB2 -0.08 0.03 0.13 -0.04 2.09 2.13 3n4fA1 GLU 219 HB3 -0.14 0.01 0.15 -0.04 1.99 1.97 3n4fA1 GLU 219 HG2 -0.08 0.02 -0.18 -0.04 2.34 2.07 3n4fA1 GLU 219 HG3 -0.03 0.01 0.03 -0.04 2.34 2.32 3n4fA1 VAL 220 H -0.18 0.43 -0.20 -0.55 8.24 7.74 3n4fA1 VAL 220 HA -0.07 0.03 0.38 -0.75 4.13 3.71 3n4fA1 VAL 220 HB -0.15 0.07 0.12 -0.04 2.12 2.11 3n4fA1 VAL 220 HG13 0.05 -0.00 -0.16 -0.04 0.97 0.81 3n4fA1 VAL 220 HG23 -0.30 0.01 0.02 -0.04 0.95 0.64 3n4fA1 LEU 221 H -0.01 0.56 -0.08 -0.55 8.37 8.30 3n4fA1 LEU 221 HA 0.10 0.06 0.41 -0.75 4.35 4.17 3n4fA1 LEU 221 HB2 0.25 0.01 0.10 -0.04 1.64 1.96 3n4fA1 LEU 221 HB3 0.31 0.04 -0.05 -0.04 1.64 1.91 3n4fA1 LEU 221 HG 0.05 0.09 0.05 -0.04 1.64 1.80 3n4fA1 LEU 221 HD13 0.12 -0.03 -0.11 -0.04 0.93 0.87 3n4fA1 LEU 221 HD23 0.12 -0.00 -0.08 -0.04 0.89 0.88 3n4fA1 ALA 222 H 0.22 0.53 -0.19 -0.55 8.40 8.41 3n4fA1 ALA 222 HA 0.17 0.07 0.42 -0.75 4.34 4.24 3n4fA1 ALA 222 HB3 0.23 0.00 0.08 -0.04 1.41 1.69 3n4fA1 ALA 223 H 0.05 0.36 -0.31 -0.55 8.40 7.95 3n4fA1 ALA 223 HA 0.02 0.02 0.46 -0.75 4.34 4.09 3n4fA1 ALA 223 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 3n4fA1 LEU 224 H 0.05 0.37 -0.56 -0.55 8.37 7.68 3n4fA1 LEU 224 HA 0.02 0.09 0.77 -0.75 4.35 4.48 3n4fA1 LEU 224 HB2 0.05 0.10 0.08 -0.04 1.64 1.83 3n4fA1 LEU 224 HB3 0.03 -0.05 0.14 -0.04 1.64 1.72 3n4fA1 LEU 224 HG 0.02 0.09 -0.10 -0.04 1.64 1.60 3n4fA1 LEU 224 HD13 0.04 -0.03 -0.13 -0.04 0.93 0.77 3n4fA1 LEU 224 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 3n4fA1 SER 225 H 0.04 0.30 -0.30 -0.55 8.46 7.95 3n4fA1 SER 225 HA 0.03 0.09 0.34 -0.75 4.49 4.19 3n4fA1 SER 225 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 3n4fA1 SER 225 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.93 3n4fA1 ASP 226 H 0.01 0.03 -0.47 -0.55 8.40 7.43 3n4fA1 ASP 226 HA 0.01 0.18 0.70 -0.75 4.63 4.76 3n4fA1 ASP 226 HB2 0.01 -0.01 -0.07 -0.04 2.71 2.60 3n4fA1 ASP 226 HB3 0.00 -0.01 0.09 -0.04 2.70 2.75 3n4fA1 VAL 227 H 0.02 0.58 -0.19 -0.55 8.24 8.10 3n4fA1 VAL 227 HA 0.02 0.10 0.68 -0.75 4.13 4.18 3n4fA1 VAL 227 HB 0.02 0.14 0.12 -0.04 2.12 2.36 3n4fA1 VAL 227 HG13 0.02 -0.02 -0.20 -0.04 0.97 0.73 3n4fA1 VAL 227 HG23 0.01 -0.04 -0.07 -0.04 0.95 0.80 3n4fA1 ASN 228 H 0.03 0.18 0.11 -0.55 8.53 8.31 3n4fA1 ASN 228 HA 0.05 0.13 0.55 -0.75 4.76 4.74 3n4fA1 ASN 228 HB2 0.05 0.03 0.17 -0.04 2.88 3.08 3n4fA1 ASN 228 HB3 0.06 0.16 0.27 -0.04 2.79 3.23 3n4fA1 ASN 228 HD21 0.07 -0.10 -0.15 -0.04 7.03 6.82 3n4fA1 ASN 228 HD22 0.08 0.33 -0.37 -0.04 7.74 7.74 3n4fA1 LEU 229 H 0.04 0.69 -0.05 -0.55 8.37 8.50 3n4fA1 LEU 229 HA 0.02 0.14 0.58 -0.75 4.35 4.34 3n4fA1 LEU 229 HB2 0.04 0.08 0.01 -0.04 1.64 1.73 3n4fA1 LEU 229 HB3 0.05 -0.02 0.06 -0.04 1.64 1.70 3n4fA1 LEU 229 HG 0.05 0.04 -0.14 -0.04 1.64 1.55 3n4fA1 LEU 229 HD13 0.02 0.00 -0.16 -0.04 0.93 0.75 3n4fA1 LEU 229 HD23 0.07 -0.03 -0.10 -0.04 0.89 0.78 3n4fA1 TYR 230 H 0.05 0.59 0.35 -0.55 8.29 8.72 3n4fA1 TYR 230 HA 0.01 0.18 0.65 -0.75 4.56 4.65 3n4fA1 TYR 230 HB2 -0.11 0.02 0.11 -0.04 3.06 3.04 3n4fA1 TYR 230 HB3 -0.32 -0.05 0.08 -0.04 2.98 2.65 3n4fA1 TYR 230 HD2 -0.15 0.01 -0.12 -0.04 7.15 6.84 3n4fA1 TYR 230 HE2 0.30 -0.02 -0.09 -0.04 6.85 7.00 3n4fA1 TRP 231 H -0.06 0.30 0.10 -0.55 7.97 7.76 3n4fA1 TRP 231 HA -0.10 0.15 0.39 -0.75 4.62 4.30 3n4fA1 TRP 231 HB2 -0.10 -0.03 -0.15 -0.04 3.23 2.91 3n4fA1 TRP 231 HB3 -0.15 0.07 -0.22 -0.04 3.23 2.90 3n4fA1 TRP 231 HD1 -0.06 0.04 -0.77 -0.04 7.22 6.39 3n4fA1 TRP 231 HE1 -0.11 -0.07 -0.25 -0.04 10.20 9.72 3n4fA1 TRP 231 HE3 0.23 0.07 -0.23 -0.04 7.59 7.62 3n4fA1 TRP 231 HZ2 -0.06 -0.04 -0.22 -0.04 7.44 7.08 3n4fA1 TRP 231 HZ3 0.39 0.04 -0.19 -0.04 7.13 7.33 3n4fA1 TRP 231 HH2 0.26 0.02 -0.19 -0.04 7.19 7.23 3n4fA1 LEU 232 H 0.18 0.70 0.23 -0.55 8.37 8.93 3n4fA1 LEU 232 HA 0.19 0.33 0.89 -0.75 4.35 5.01 3n4fA1 LEU 232 HB2 0.10 0.07 0.01 -0.04 1.64 1.78 3n4fA1 LEU 232 HB3 0.06 0.08 0.16 -0.04 1.64 1.89 3n4fA1 LEU 232 HG 0.01 -0.19 -0.39 -0.04 1.64 1.03 3n4fA1 LEU 232 HD13 0.11 0.02 -0.08 -0.04 0.93 0.94 3n4fA1 LEU 232 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 3n4fA1 GLU 233 H 0.14 0.73 0.30 -0.55 8.60 9.22 3n4fA1 GLU 233 HA -0.12 0.31 0.84 -0.75 4.29 4.57 3n4fA1 GLU 233 HB2 0.05 0.05 -0.18 -0.04 2.09 1.97 3n4fA1 GLU 233 HB3 0.21 0.16 0.08 -0.04 1.99 2.40 3n4fA1 GLU 233 HG2 0.03 -0.16 -0.28 -0.04 2.34 1.88 3n4fA1 GLU 233 HG3 -0.05 -0.04 -0.18 -0.04 2.34 2.02 3n4fA1 GLU 234 H -0.06 0.55 0.33 -0.55 8.60 8.87 3n4fA1 GLU 234 HA -0.04 0.09 0.34 -0.75 4.29 3.92 3n4fA1 GLU 234 HB2 -0.03 -0.00 -0.10 -0.04 2.09 1.92 3n4fA1 GLU 234 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.94 3n4fA1 GLU 234 HG2 -0.02 -0.00 0.11 -0.04 2.34 2.39 3n4fA1 GLU 234 HG3 -0.03 0.05 -0.08 -0.04 2.34 2.24 3n4fA1 ALA 235 H -0.17 0.21 -0.22 -0.55 8.40 7.67 3n4fA1 ALA 235 HA -0.06 0.03 0.42 -0.75 4.34 3.98 3n4fA1 ALA 235 HB3 -0.35 0.02 -0.07 -0.04 1.41 0.97 3n4fA1 PHE 236 H -0.58 0.27 -0.18 -0.55 8.34 7.30 3n4fA1 PHE 236 HA 0.03 0.25 0.41 -0.75 4.62 4.55 3n4fA1 PHE 236 HB2 -0.03 0.04 -0.04 -0.04 3.15 3.08 3n4fA1 PHE 236 HB3 0.02 0.32 -0.23 -0.04 3.06 3.13 3n4fA1 PHE 236 HD2 -0.13 0.19 -0.61 -0.04 7.28 6.70 3n4fA1 PHE 236 HE2 -0.46 -0.00 -0.19 -0.04 7.38 6.68 3n4fA1 PHE 236 HZ -0.10 0.10 -0.21 -0.04 7.32 7.07 3n4fA1 HIS 237 H 0.26 0.23 0.09 -0.55 8.41 8.44 3n4fA1 HIS 237 HA 0.07 -0.03 0.29 -0.75 4.63 4.20 3n4fA1 HIS 237 HB2 0.06 0.05 0.12 -0.04 3.26 3.45 3n4fA1 HIS 237 HB3 0.08 0.01 0.08 -0.04 3.20 3.32 3n4fA1 HIS 237 HD2 0.10 -0.00 -0.06 -0.04 6.97 6.96 3n4fA1 HIS 237 HE1 0.06 0.17 0.06 -0.04 7.75 7.99 3n4fA1 GLU 238 H -0.44 0.02 0.18 -0.55 8.60 7.81 3n4fA1 GLU 238 HA -0.19 0.06 0.23 -0.75 4.29 3.64 3n4fA1 GLU 238 HB2 0.52 0.01 -0.05 -0.04 2.09 2.53 3n4fA1 GLU 238 HB3 0.24 0.02 0.11 -0.04 1.99 2.31 3n4fA1 GLU 238 HG2 -0.22 0.03 0.13 -0.04 2.34 2.23 3n4fA1 GLU 238 HG3 0.15 -0.02 0.04 -0.04 2.34 2.46 3n4fA1 ASP 239 H -0.38 0.24 0.07 -0.55 8.40 7.77 3n4fA1 ASP 239 HA -0.36 0.11 0.69 -0.75 4.63 4.33 3n4fA1 ASP 239 HB2 -0.10 0.26 -0.15 -0.04 2.71 2.68 3n4fA1 ASP 239 HB3 -0.25 -0.08 0.09 -0.04 2.70 2.41 3n4fA1 GLU 240 H -1.49 0.22 0.09 -0.55 8.60 6.87 3n4fA1 GLU 240 HA -0.65 0.11 0.31 -0.75 4.29 3.31 3n4fA1 GLU 240 HB2 -2.84 -0.00 0.08 -0.04 2.09 -0.71 3n4fA1 GLU 240 HB3 -0.73 0.01 0.07 -0.04 1.99 1.30 3n4fA1 GLU 240 HG2 -0.30 0.02 -0.06 -0.04 2.34 1.95 3n4fA1 GLU 240 HG3 -0.48 0.02 0.02 -0.04 2.34 1.86 3n4fA1 ALA 241 H -0.32 0.08 -0.09 -0.55 8.40 7.53 3n4fA1 ALA 241 HA -0.13 0.17 0.52 -0.75 4.34 4.15 3n4fA1 ALA 241 HB3 -0.12 0.03 0.06 -0.04 1.41 1.33 3n4fA1 LEU 242 H -0.22 0.09 -0.20 -0.55 8.37 7.50 3n4fA1 LEU 242 HA -0.14 0.08 0.43 -0.75 4.35 3.96 3n4fA1 LEU 242 HB2 -0.32 0.09 0.07 -0.04 1.64 1.44 3n4fA1 LEU 242 HB3 -0.52 -0.03 0.02 -0.04 1.64 1.07 3n4fA1 LEU 242 HG -0.28 -0.05 0.03 -0.04 1.64 1.30 3n4fA1 LEU 242 HD13 -0.65 0.01 -0.02 -0.04 0.93 0.23 3n4fA1 LEU 242 HD23 -0.25 -0.00 -0.02 -0.04 0.89 0.58 3n4fA1 TYR 243 H -0.04 0.47 -0.12 -0.55 8.29 8.05 3n4fA1 TYR 243 HA 0.10 0.03 0.43 -0.75 4.56 4.37 3n4fA1 TYR 243 HB2 -0.08 0.02 0.07 -0.04 3.06 3.03 3n4fA1 TYR 243 HB3 -0.01 0.27 0.00 -0.04 2.98 3.20 3n4fA1 TYR 243 HD2 0.05 -0.02 -0.09 -0.04 7.15 7.05 3n4fA1 TYR 243 HE2 -0.21 -0.07 -0.04 -0.04 6.85 6.48 3n4fA1 GLU 244 H 0.02 0.35 -0.22 -0.55 8.60 8.20 3n4fA1 GLU 244 HA 0.04 0.14 0.54 -0.75 4.29 4.26 3n4fA1 GLU 244 HB2 -0.03 0.07 0.14 -0.04 2.09 2.23 3n4fA1 GLU 244 HB3 -0.02 0.02 0.18 -0.04 1.99 2.13 3n4fA1 GLU 244 HG2 0.02 -0.03 -0.18 -0.04 2.34 2.11 3n4fA1 GLU 244 HG3 0.01 0.07 0.02 -0.04 2.34 2.40 3n4fA1 ASP 245 H 0.01 0.46 -0.05 -0.55 8.40 8.28 3n4fA1 ASP 245 HA 0.06 0.03 0.46 -0.75 4.63 4.42 3n4fA1 ASP 245 HB2 -0.01 0.03 0.14 -0.04 2.71 2.83 3n4fA1 ASP 245 HB3 -0.01 0.07 0.18 -0.04 2.70 2.89 3n4fA1 LEU 246 H 0.11 0.55 -0.12 -0.55 8.37 8.37 3n4fA1 LEU 246 HA 0.11 -0.03 0.40 -0.75 4.35 4.08 3n4fA1 LEU 246 HB2 0.22 -0.04 0.10 -0.04 1.64 1.88 3n4fA1 LEU 246 HB3 0.25 0.12 0.14 -0.04 1.64 2.11 3n4fA1 LEU 246 HG 0.16 0.11 -0.18 -0.04 1.64 1.69 3n4fA1 LEU 246 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.87 3n4fA1 LEU 246 HD23 0.21 -0.02 -0.06 -0.04 0.89 0.97 3n4fA1 LYS 247 H 0.12 0.56 -0.15 -0.55 8.42 8.40 3n4fA1 LYS 247 HA 0.11 0.04 0.49 -0.75 4.32 4.20 3n4fA1 LYS 247 HB2 0.06 0.09 0.26 -0.04 1.87 2.23 3n4fA1 LYS 247 HB3 0.04 -0.01 0.05 -0.04 1.79 1.83 3n4fA1 LYS 247 HG2 0.02 -0.08 0.13 -0.04 1.46 1.49 3n4fA1 LYS 247 HG3 0.00 0.10 0.15 -0.04 1.46 1.67 3n4fA1 LYS 247 HD2 0.02 -0.02 0.07 -0.04 1.69 1.72 3n4fA1 LYS 247 HD3 0.01 -0.03 0.05 -0.04 1.68 1.66 3n4fA1 LYS 247 HE2 -0.07 -0.15 -0.11 -0.04 2.99 2.62 3n4fA1 LYS 247 HE3 -0.02 0.34 -0.03 -0.04 2.99 3.24 3n4fA1 GLU 248 H 0.11 0.51 -0.11 -0.55 8.60 8.56 3n4fA1 GLU 248 HA 0.06 0.04 0.49 -0.75 4.29 4.13 3n4fA1 GLU 248 HB2 0.06 0.06 0.13 -0.04 2.09 2.30 3n4fA1 GLU 248 HB3 0.11 0.05 0.16 -0.04 1.99 2.27 3n4fA1 GLU 248 HG2 0.06 -0.03 -0.10 -0.04 2.34 2.23 3n4fA1 GLU 248 HG3 0.04 0.00 0.04 -0.04 2.34 2.39 3n4fA1 TRP 249 H 0.31 0.60 -0.08 -0.55 7.97 8.25 3n4fA1 TRP 249 HA 0.01 -0.02 0.45 -0.75 4.62 4.31 3n4fA1 TRP 249 HB2 0.02 -0.01 0.11 -0.04 3.23 3.31 3n4fA1 TRP 249 HB3 0.03 0.15 0.18 -0.04 3.23 3.55 3n4fA1 TRP 249 HD1 0.01 -0.02 0.00 -0.04 7.22 7.16 3n4fA1 TRP 249 HE1 0.00 -0.03 -0.03 -0.04 10.20 10.11 3n4fA1 TRP 249 HE3 0.03 0.14 -0.16 -0.04 7.59 7.56 3n4fA1 TRP 249 HZ2 0.00 -0.01 -0.03 -0.04 7.44 7.36 3n4fA1 TRP 249 HZ3 0.02 0.04 -0.08 -0.04 7.13 7.06 3n4fA1 TRP 249 HH2 0.00 0.00 -0.03 -0.04 7.19 7.13 3n4fA1 LEU 250 H 0.34 0.59 -0.10 -0.55 8.37 8.65 3n4fA1 LEU 250 HA -0.05 -0.02 0.47 -0.75 4.35 3.99 3n4fA1 LEU 250 HB2 0.14 0.10 0.22 -0.04 1.64 2.05 3n4fA1 LEU 250 HB3 0.08 0.22 0.10 -0.04 1.64 2.01 3n4fA1 LEU 250 HG 0.48 0.02 0.06 -0.04 1.64 2.16 3n4fA1 LEU 250 HD13 0.13 -0.00 -0.05 -0.04 0.93 0.96 3n4fA1 LEU 250 HD23 0.30 -0.02 -0.02 -0.04 0.89 1.11 3n4fA1 GLY 251 H 0.04 0.53 -0.12 -0.55 8.43 8.33 3n4fA1 GLY 251 HA2 -0.02 0.04 0.40 -0.51 4.01 3.93 3n4fA1 GLY 251 HA3 -0.00 0.08 0.34 -0.51 4.01 3.92 3n4fA1 GLN 252 H -0.06 0.54 -0.07 -0.55 8.47 8.33 3n4fA1 GLN 252 HA -0.07 0.03 0.42 -0.75 4.36 3.98 3n4fA1 GLN 252 HB2 -0.18 0.11 0.09 -0.04 2.15 2.12 3n4fA1 GLN 252 HB3 -0.11 -0.07 0.06 -0.04 2.02 1.87 3n4fA1 GLN 252 HG2 -0.02 0.09 0.11 -0.04 2.40 2.54 3n4fA1 GLN 252 HG3 -0.02 -0.06 0.00 -0.04 2.39 2.27 3n4fA1 GLN 252 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.89 3n4fA1 GLN 252 HE22 -0.00 0.03 0.01 -0.04 7.69 7.68 3n4fA1 ARG 253 H -0.24 0.29 -0.52 -0.55 8.46 7.44 3n4fA1 ARG 253 HA -0.20 0.00 0.73 -0.75 4.34 4.12 3n4fA1 ARG 253 HB2 -0.42 0.00 0.10 -0.04 1.90 1.54 3n4fA1 ARG 253 HB3 -0.31 0.00 0.12 -0.04 1.80 1.57 3n4fA1 ARG 253 HG2 -0.46 0.00 -0.02 -0.04 1.67 1.16 3n4fA1 ARG 253 HG3 -0.75 0.00 -0.00 -0.04 1.67 0.88 3n4fA1 ARG 253 HD2 -2.66 0.00 -0.05 -0.04 3.22 0.47 3n4fA1 ARG 253 HD3 -1.09 0.00 -0.02 -0.04 3.22 2.07 3n4fA1 GLY 254 H -0.10 0.41 -0.27 -0.55 8.43 7.92 3n4fA1 GLY 254 HA2 -0.05 0.04 0.30 -0.51 4.01 3.80 3n4fA1 GLY 254 HA3 -0.05 0.02 0.46 -0.51 4.01 3.92 3n4fA1 GLN 255 H -0.09 0.45 -0.12 -0.55 8.47 8.17 3n4fA1 GLN 255 HA -0.02 0.16 0.71 -0.75 4.36 4.46 3n4fA1 GLN 255 HB2 -0.08 0.01 -0.05 -0.04 2.15 1.99 3n4fA1 GLN 255 HB3 -0.04 -0.08 0.13 -0.04 2.02 2.00 3n4fA1 GLN 255 HG2 0.06 -0.05 -0.27 -0.04 2.40 2.11 3n4fA1 GLN 255 HG3 0.02 0.11 -0.06 -0.04 2.39 2.42 3n4fA1 GLN 255 HE21 0.11 0.22 -0.14 -0.04 6.97 7.13 3n4fA1 GLN 255 HE22 0.07 0.10 -0.13 -0.04 7.69 7.69 3n4fA1 ASN 256 H 0.01 0.24 0.09 -0.55 8.53 8.32 3n4fA1 ASN 256 HA 0.00 0.06 0.35 -0.75 4.76 4.42 3n4fA1 ASN 256 HB2 0.01 0.03 0.20 -0.04 2.88 3.08 3n4fA1 ASN 256 HB3 -0.00 -0.01 0.04 -0.04 2.79 2.78 3n4fA1 ASN 256 HD21 -0.01 -0.02 -0.17 -0.04 7.03 6.79 3n4fA1 ASN 256 HD22 -0.00 0.01 -0.23 -0.04 7.74 7.48 3n4fA1 VAL 257 H 0.02 0.34 0.17 -0.55 8.24 8.21 3n4fA1 VAL 257 HA -0.01 0.36 0.80 -0.75 4.13 4.53 3n4fA1 VAL 257 HB 0.07 -0.08 -0.02 -0.04 2.12 2.05 3n4fA1 VAL 257 HG13 0.08 -0.00 -0.32 -0.04 0.97 0.69 3n4fA1 VAL 257 HG23 0.06 0.05 -0.29 -0.04 0.95 0.73 3n4fA1 LEU 258 H -0.08 0.65 0.23 -0.55 8.37 8.63 3n4fA1 LEU 258 HA -0.06 0.09 0.60 -0.75 4.35 4.23 3n4fA1 LEU 258 HB2 0.02 0.02 0.09 -0.04 1.64 1.73 3n4fA1 LEU 258 HB3 -0.07 -0.11 0.00 -0.04 1.64 1.42 3n4fA1 LEU 258 HG -0.24 0.10 0.03 -0.04 1.64 1.49 3n4fA1 LEU 258 HD13 -0.29 0.00 -0.07 -0.04 0.93 0.53 3n4fA1 LEU 258 HD23 -0.06 -0.00 -0.04 -0.04 0.89 0.74 3n4fA1 ILE 259 H -0.12 0.15 0.21 -0.55 8.25 7.94 3n4fA1 ILE 259 HA -0.15 0.27 1.04 -0.75 4.18 4.59 3n4fA1 ILE 259 HB -0.30 -0.10 0.26 -0.04 1.89 1.71 3n4fA1 ILE 259 HG12 -0.11 0.08 -0.01 -0.04 1.49 1.40 3n4fA1 ILE 259 HG13 -0.24 0.07 0.07 -0.04 1.21 1.07 3n4fA1 ILE 259 HG23 -0.85 -0.02 -0.04 -0.04 0.93 -0.02 3n4fA1 ILE 259 HD13 -0.05 0.01 -0.10 -0.04 0.88 0.71 3n4fA1 ALA 260 H -0.27 0.74 0.32 -0.55 8.40 8.65 3n4fA1 ALA 260 HA -0.42 0.28 1.03 -0.75 4.34 4.47 3n4fA1 ALA 260 HB3 -1.08 0.01 -0.17 -0.04 1.41 0.13 3n4fA1 ASP 261 H -0.25 0.81 0.38 -0.55 8.40 8.79 3n4fA1 ASP 261 HA -0.12 -0.01 0.51 -0.75 4.63 4.26 3n4fA1 ASP 261 HB2 -0.07 0.06 -0.35 -0.04 2.71 2.31 3n4fA1 ASP 261 HB3 -0.03 0.02 -0.03 -0.04 2.70 2.62 3n4fA1 GLY 262 H -0.10 0.13 0.14 -0.55 8.43 8.05 3n4fA1 GLY 262 HA2 -0.31 0.01 0.26 -0.51 4.01 3.46 3n4fA1 GLY 262 HA3 -0.53 0.04 0.89 -0.51 4.01 3.91 3n4fA1 GLU 263 H -0.08 -0.01 -0.06 -0.55 8.60 7.91 3n4fA1 GLU 263 HA -0.01 0.17 0.51 -0.75 4.29 4.20 3n4fA1 GLU 263 HB2 -0.34 -0.03 0.12 -0.04 2.09 1.80 3n4fA1 GLU 263 HB3 -0.04 0.11 0.05 -0.04 1.99 2.06 3n4fA1 GLU 263 HG2 -0.03 -0.13 -0.05 -0.04 2.34 2.09 3n4fA1 GLU 263 HG3 -0.06 0.02 -0.29 -0.04 2.34 1.96 3n4fA1 GLY 264 H 0.02 0.10 0.15 -0.55 8.43 8.15 3n4fA1 GLY 264 HA2 0.08 0.05 0.31 -0.51 4.01 3.94 3n4fA1 GLY 264 HA3 0.05 -0.00 0.25 -0.51 4.01 3.80 3n4fA1 LEU 265 H 0.07 0.11 0.09 -0.55 8.37 8.09 3n4fA1 LEU 265 HA 0.16 0.13 0.62 -0.75 4.35 4.51 3n4fA1 LEU 265 HB2 0.04 -0.05 0.19 -0.04 1.64 1.78 3n4fA1 LEU 265 HB3 0.05 0.02 0.17 -0.04 1.64 1.84 3n4fA1 LEU 265 HG 0.05 0.04 0.01 -0.04 1.64 1.70 3n4fA1 LEU 265 HD13 0.05 0.00 -0.07 -0.04 0.93 0.87 3n4fA1 LEU 265 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86 3n4fA1 ALA 266 H 0.16 0.35 0.00 -0.55 8.40 8.37 3n4fA1 ALA 266 HA 0.14 -0.05 0.25 -0.75 4.34 3.93 3n4fA1 ALA 266 HB3 0.07 0.03 -0.02 -0.04 1.41 1.46 3n4fA1 SER 267 H 0.03 0.02 0.16 -0.55 8.46 8.12 3n4fA1 SER 267 HA -0.01 0.19 0.54 -0.75 4.49 4.46 3n4fA1 SER 267 HB2 0.02 0.15 0.12 -0.04 3.95 4.21 3n4fA1 SER 267 HB3 -0.22 -0.07 0.12 -0.04 3.93 3.72 3n4fA1 PRO 268 HA -0.09 0.16 0.48 -0.51 4.44 4.48 3n4fA1 PRO 268 HB2 -0.08 0.04 0.05 -0.04 2.28 2.25 3n4fA1 PRO 268 HB3 -0.08 0.08 0.12 -0.04 2.02 2.10 3n4fA1 PRO 268 HG2 -0.73 0.00 0.01 -0.04 2.03 1.27 3n4fA1 PRO 268 HG3 -0.21 0.08 0.07 -0.04 2.03 1.93 3n4fA1 PRO 268 HD2 -0.27 0.02 0.22 -0.04 3.68 3.61 3n4fA1 PRO 268 HD3 -0.10 0.24 0.23 -0.04 3.65 3.97 3n4fA1 HIS 269 H -0.54 0.04 -0.45 -0.55 8.41 6.91 3n4fA1 HIS 269 HA -0.39 0.27 0.87 -0.75 4.63 4.62 3n4fA1 HIS 269 HB2 -1.22 -0.02 -0.03 -0.04 3.26 1.95 3n4fA1 HIS 269 HB3 -0.74 -0.00 0.10 -0.04 3.20 2.51 3n4fA1 HIS 269 HD2 0.13 -0.01 -0.02 -0.04 6.97 7.02 3n4fA1 HIS 269 HE1 -0.04 0.05 -0.07 -0.04 7.75 7.64 3n4fA1 LEU 270 H -0.39 0.47 -0.34 -0.55 8.37 7.56 3n4fA1 LEU 270 HA -0.34 -0.02 0.18 -0.75 4.35 3.42 3n4fA1 LEU 270 HB2 -0.13 -0.04 0.08 -0.04 1.64 1.50 3n4fA1 LEU 270 HB3 -0.03 0.11 0.02 -0.04 1.64 1.70 3n4fA1 LEU 270 HG 0.01 0.07 -0.28 -0.04 1.64 1.41 3n4fA1 LEU 270 HD13 0.22 -0.02 -0.06 -0.04 0.93 1.03 3n4fA1 LEU 270 HD23 -0.13 0.01 -0.16 -0.04 0.89 0.56 3n4fA1 ILE 271 H -0.11 0.17 -0.30 -0.55 8.25 7.46 3n4fA1 ILE 271 HA -0.01 0.10 0.33 -0.75 4.18 3.85 3n4fA1 ILE 271 HB -0.09 0.00 0.02 -0.04 1.89 1.77 3n4fA1 ILE 271 HG12 0.04 -0.11 -0.03 -0.04 1.49 1.35 3n4fA1 ILE 271 HG13 -0.10 0.07 -0.03 -0.04 1.21 1.11 3n4fA1 ILE 271 HG23 -0.10 0.03 -0.12 -0.04 0.93 0.71 3n4fA1 ILE 271 HD13 0.10 0.02 -0.08 -0.04 0.88 0.88 3n4fA1 GLU 272 H -0.15 0.09 -0.20 -0.55 8.60 7.78 3n4fA1 GLU 272 HA -0.05 0.10 0.41 -0.75 4.29 3.99 3n4fA1 GLU 272 HB2 -0.15 -0.03 0.11 -0.04 2.09 1.98 3n4fA1 GLU 272 HB3 -0.17 0.06 0.08 -0.04 1.99 1.91 3n4fA1 GLU 272 HG2 0.06 0.01 -0.09 -0.04 2.34 2.27 3n4fA1 GLU 272 HG3 -0.04 0.03 0.03 -0.04 2.34 2.32 3n4fA1 TRP 273 H -0.03 0.40 -0.28 -0.55 7.97 7.51 3n4fA1 TRP 273 HA 0.02 0.05 0.30 -0.75 4.62 4.24 3n4fA1 TRP 273 HB2 0.05 0.14 0.05 -0.04 3.23 3.43 3n4fA1 TRP 273 HB3 0.07 -0.06 -0.09 -0.04 3.23 3.11 3n4fA1 TRP 273 HD1 0.04 0.06 -0.13 -0.04 7.22 7.15 3n4fA1 TRP 273 HE1 0.10 0.04 -0.04 -0.04 10.20 10.27 3n4fA1 TRP 273 HE3 0.09 0.06 -0.19 -0.04 7.59 7.52 3n4fA1 TRP 273 HZ2 0.10 0.07 -0.02 -0.04 7.44 7.56 3n4fA1 TRP 273 HZ3 -0.03 0.02 -0.38 -0.04 7.13 6.69 3n4fA1 TRP 273 HH2 0.01 0.14 -0.04 -0.04 7.19 7.26 3n4fA1 ALA 274 H 0.16 0.54 -0.08 -0.55 8.40 8.47 3n4fA1 ALA 274 HA 0.07 -0.20 0.64 -0.75 4.34 4.10 3n4fA1 ALA 274 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 3n4fA1 THR 275 H -0.01 0.49 -0.12 -0.55 8.28 8.08 3n4fA1 THR 275 HA -0.00 0.13 0.44 -0.75 4.39 4.21 3n4fA1 THR 275 HB -0.05 -0.00 0.11 -0.04 4.32 4.34 3n4fA1 THR 275 HG23 -0.49 0.05 0.02 -0.04 1.22 0.76 3n4fA1 ARG 276 H 0.09 0.24 -0.48 -0.55 8.46 7.75 3n4fA1 ARG 276 HA 0.06 0.13 0.72 -0.75 4.34 4.50 3n4fA1 ARG 276 HB2 0.12 0.03 0.12 -0.04 1.90 2.13 3n4fA1 ARG 276 HB3 0.06 -0.07 0.15 -0.04 1.80 1.90 3n4fA1 ARG 276 HG2 0.07 0.04 -0.04 -0.04 1.67 1.70 3n4fA1 ARG 276 HG3 0.10 0.14 -0.01 -0.04 1.67 1.86 3n4fA1 ARG 276 HD2 0.06 -0.01 0.01 -0.04 3.22 3.24 3n4fA1 ARG 276 HD3 0.07 -0.02 -0.02 -0.04 3.22 3.21 3n4fA1 GLY 277 H 0.05 0.57 -0.33 -0.55 8.43 8.18 3n4fA1 GLY 277 HA2 0.02 0.12 0.28 -0.51 4.01 3.93 3n4fA1 GLY 277 HA3 0.03 0.07 0.48 -0.51 4.01 4.08 3n4fA1 ARG 278 H 0.06 0.38 0.01 -0.55 8.46 8.35 3n4fA1 ARG 278 HA 0.01 0.21 0.60 -0.75 4.34 4.41 3n4fA1 ARG 278 HB2 0.10 0.02 -0.11 -0.04 1.90 1.88 3n4fA1 ARG 278 HB3 0.08 -0.17 -0.14 -0.04 1.80 1.53 3n4fA1 ARG 278 HG2 -0.06 -0.07 0.00 -0.04 1.67 1.50 3n4fA1 ARG 278 HG3 0.02 0.03 -0.14 -0.04 1.67 1.53 3n4fA1 ARG 278 HD2 0.03 0.18 -0.38 -0.04 3.22 3.01 3n4fA1 ARG 278 HD3 0.07 0.15 -0.08 -0.04 3.22 3.31 3n4fA1 VAL 279 H 0.00 0.25 0.01 -0.55 8.24 7.95 3n4fA1 VAL 279 HA -0.27 0.12 0.73 -0.75 4.13 3.96 3n4fA1 VAL 279 HB 0.01 -0.03 -0.06 -0.04 2.12 2.01 3n4fA1 VAL 279 HG13 -0.14 -0.01 -0.24 -0.04 0.97 0.54 3n4fA1 VAL 279 HG23 -0.13 -0.04 -0.29 -0.04 0.95 0.45 3n4fA1 ASP 280 H -0.17 0.50 0.32 -0.55 8.40 8.50 3n4fA1 ASP 280 HA -0.04 0.24 0.71 -0.75 4.63 4.78 3n4fA1 ASP 280 HB2 -0.11 -0.04 0.17 -0.04 2.71 2.70 3n4fA1 ASP 280 HB3 -0.05 0.08 0.06 -0.04 2.70 2.74 3n4fA1 VAL 281 H -0.20 0.35 0.30 -0.55 8.24 8.14 3n4fA1 VAL 281 HA -0.10 0.32 0.88 -0.75 4.13 4.48 3n4fA1 VAL 281 HB -0.58 -0.15 0.00 -0.04 2.12 1.35 3n4fA1 VAL 281 HG13 -0.52 0.01 -0.33 -0.04 0.97 0.09 3n4fA1 VAL 281 HG23 -0.10 0.02 -0.26 -0.04 0.95 0.57 3n4fA1 LEU 282 H 0.01 0.79 0.32 -0.55 8.37 8.95 3n4fA1 LEU 282 HA -0.12 0.20 0.94 -0.75 4.35 4.61 3n4fA1 LEU 282 HB2 0.25 0.12 0.11 -0.04 1.64 2.08 3n4fA1 LEU 282 HB3 0.16 -0.13 -0.00 -0.04 1.64 1.63 3n4fA1 LEU 282 HG 0.13 -0.02 -0.08 -0.04 1.64 1.63 3n4fA1 LEU 282 HD13 -0.03 -0.01 -0.16 -0.04 0.93 0.69 3n4fA1 LEU 282 HD23 0.03 -0.00 -0.25 -0.04 0.89 0.62 3n4fA1 GLN 283 H -0.26 0.19 0.24 -0.55 8.47 8.10 3n4fA1 GLN 283 HA 0.19 0.42 0.70 -0.75 4.36 4.92 3n4fA1 GLN 283 HB2 -0.09 -0.24 -0.29 -0.04 2.15 1.49 3n4fA1 GLN 283 HB3 0.08 -0.05 0.01 -0.04 2.02 2.03 3n4fA1 GLN 283 HG2 -0.16 0.30 -0.27 -0.04 2.40 2.23 3n4fA1 GLN 283 HG3 -0.26 0.00 -0.53 -0.04 2.39 1.56 3n4fA1 GLN 283 HE21 -0.01 -0.03 -0.21 -0.04 6.97 6.68 3n4fA1 GLN 283 HE22 -0.10 0.15 -0.21 -0.04 7.69 7.49 3n4fA1 TYR 284 H 0.16 0.09 -0.12 -0.55 8.29 7.86 3n4fA1 TYR 284 HA 0.12 0.10 0.40 -0.75 4.56 4.42 3n4fA1 TYR 284 HB2 -0.39 0.03 -0.04 -0.04 3.06 2.62 3n4fA1 TYR 284 HB3 -0.23 0.05 0.08 -0.04 2.98 2.84 3n4fA1 TYR 284 HD2 -0.27 0.05 0.00 -0.04 7.15 6.89 3n4fA1 TYR 284 HE2 -0.13 0.01 -0.03 -0.04 6.85 6.67 3n4fA1 ASP 285 H 0.34 0.16 0.24 -0.55 8.40 8.60 3n4fA1 ASP 285 HA 0.47 0.18 0.50 -0.75 4.63 5.03 3n4fA1 ASP 285 HB2 0.37 -0.05 0.18 -0.04 2.71 3.17 3n4fA1 ASP 285 HB3 0.43 0.46 0.25 -0.04 2.70 3.80 3n4fA1 ILE 286 H 0.33 0.63 0.20 -0.55 8.25 8.86 3n4fA1 ILE 286 HA 0.47 0.14 0.24 -0.75 4.18 4.28 3n4fA1 ILE 286 HB 0.16 0.13 -0.02 -0.04 1.89 2.11 3n4fA1 ILE 286 HG12 0.18 0.13 -0.05 -0.04 1.49 1.70 3n4fA1 ILE 286 HG13 0.36 -0.11 -0.10 -0.04 1.21 1.31 3n4fA1 ILE 286 HG23 0.15 0.01 0.00 -0.04 0.93 1.05 3n4fA1 ILE 286 HD13 0.26 0.03 -0.14 -0.04 0.88 0.99 3n4fA1 ILE 287 H 0.33 0.00 -0.29 -0.55 8.25 7.74 3n4fA1 ILE 287 HA 0.39 0.17 0.73 -0.75 4.18 4.72 3n4fA1 ILE 287 HB 0.24 -0.01 0.01 -0.04 1.89 2.08 3n4fA1 ILE 287 HG12 0.18 -0.05 -0.06 -0.04 1.49 1.51 3n4fA1 ILE 287 HG13 0.11 0.00 -0.04 -0.04 1.21 1.25 3n4fA1 ILE 287 HG23 0.16 0.02 -0.13 -0.04 0.93 0.93 3n4fA1 ILE 287 HD13 0.08 0.01 -0.13 -0.04 0.88 0.79 3n4fA1 TRP 288 H 0.40 0.06 -0.14 -0.55 7.97 7.74 3n4fA1 TRP 288 HA 0.02 0.20 0.63 -0.75 4.62 4.71 3n4fA1 TRP 288 HB2 -0.01 0.02 -0.12 -0.04 3.23 3.08 3n4fA1 TRP 288 HB3 0.06 -0.05 0.11 -0.04 3.23 3.31 3n4fA1 TRP 288 HD1 -0.10 0.02 -0.02 -0.04 7.22 7.08 3n4fA1 TRP 288 HE1 0.04 0.02 -0.03 -0.04 10.20 10.19 3n4fA1 TRP 288 HE3 0.06 -0.09 0.02 -0.04 7.59 7.54 3n4fA1 TRP 288 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.39 3n4fA1 TRP 288 HZ3 0.04 0.07 0.00 -0.04 7.13 7.20 3n4fA1 TRP 288 HH2 0.01 0.01 -0.03 -0.04 7.19 7.15 3n4fA1 PRO 289 HA -0.70 0.03 0.26 -0.51 4.44 3.52 3n4fA1 PRO 289 HB2 -1.07 0.01 -0.09 -0.04 2.28 1.09 3n4fA1 PRO 289 HB3 -1.17 0.01 0.04 -0.04 2.02 0.87 3n4fA1 PRO 289 HG2 -0.60 0.12 -0.11 -0.04 2.03 1.40 3n4fA1 PRO 289 HG3 -1.03 0.01 -0.00 -0.04 2.03 0.97 3n4fA1 PRO 289 HD2 -0.09 0.18 0.08 -0.04 3.68 3.81 3n4fA1 PRO 289 HD3 -0.60 0.06 0.37 -0.04 3.65 3.45 3n4fA1 GLY 290 H 0.15 0.33 -0.37 -0.55 8.43 8.00 3n4fA1 GLY 290 HA2 0.37 0.33 -0.15 -0.51 4.01 4.05 3n4fA1 GLY 290 HA3 0.20 0.12 0.34 -0.51 4.01 4.16 3n4fA1 PHE 291 H 0.28 0.12 0.13 -0.55 8.34 8.33 3n4fA1 PHE 291 HA 0.35 0.12 0.17 -0.75 4.62 4.51 3n4fA1 PHE 291 HB2 0.06 0.01 0.09 -0.04 3.15 3.27 3n4fA1 PHE 291 HB3 -0.12 -0.07 0.10 -0.04 3.06 2.93 3n4fA1 PHE 291 HD2 0.28 -0.03 -0.18 -0.04 7.28 7.32 3n4fA1 PHE 291 HE2 0.31 0.12 -0.09 -0.04 7.38 7.68 3n4fA1 PHE 291 HZ 0.29 0.07 -0.31 -0.04 7.32 7.33 3n4fA1 THR 292 H 0.26 0.01 0.00 -0.55 8.28 8.01 3n4fA1 THR 292 HA 0.25 0.19 0.34 -0.75 4.39 4.42 3n4fA1 THR 292 HB 0.14 -0.07 0.04 -0.04 4.32 4.39 3n4fA1 THR 292 HG23 0.14 0.06 -0.06 -0.04 1.22 1.33 3n4fA1 HIS 293 H 0.19 0.03 -0.35 -0.55 8.41 7.73 3n4fA1 HIS 293 HA -0.06 0.04 0.37 -0.75 4.63 4.22 3n4fA1 HIS 293 HB2 -0.11 0.00 -0.07 -0.04 3.26 3.05 3n4fA1 HIS 293 HB3 -0.14 0.11 -0.33 -0.04 3.20 2.79 3n4fA1 HIS 293 HD2 -0.65 0.02 -0.36 -0.04 6.97 5.93 3n4fA1 HIS 293 HE1 -0.29 -0.01 -0.03 -0.04 7.75 7.37 3n4fA1 TRP 294 H 0.30 0.35 -0.44 -0.55 7.97 7.64 3n4fA1 TRP 294 HA 0.07 -0.08 0.16 -0.75 4.62 4.01 3n4fA1 TRP 294 HB2 0.03 0.13 0.07 -0.04 3.23 3.42 3n4fA1 TRP 294 HB3 -0.01 0.02 0.04 -0.04 3.23 3.23 3n4fA1 TRP 294 HD1 0.15 0.03 -0.25 -0.04 7.22 7.11 3n4fA1 TRP 294 HE1 0.18 0.18 -0.59 -0.04 10.20 9.93 3n4fA1 TRP 294 HE3 0.07 -0.04 -0.02 -0.04 7.59 7.56 3n4fA1 TRP 294 HZ2 0.17 -0.04 -0.22 -0.04 7.44 7.31 3n4fA1 TRP 294 HZ3 0.08 0.02 -0.15 -0.04 7.13 7.04 3n4fA1 TRP 294 HH2 0.10 0.06 -0.18 -0.04 7.19 7.14 3n4fA1 GLU 296 HA -0.00 0.00 0.34 -0.75 4.29 3.87 3n4fA1 GLU 296 HB2 -0.22 0.00 0.11 -0.04 2.09 1.94 3n4fA1 GLU 296 HB3 -0.13 0.00 -0.02 -0.04 1.99 1.80 3n4fA1 GLU 296 HG2 -0.01 0.00 0.07 -0.04 2.34 2.36 3n4fA1 GLU 296 HG3 -0.01 0.00 0.08 -0.04 2.34 2.37 3n4fA1 LEU 297 H -0.13 0.76 -0.56 -0.55 8.37 7.90 3n4fA1 LEU 297 HA -0.14 -0.02 0.40 -0.75 4.35 3.83 3n4fA1 LEU 297 HB2 -0.45 0.00 -0.01 -0.04 1.64 1.14 3n4fA1 LEU 297 HB3 -0.36 0.06 0.01 -0.04 1.64 1.32 3n4fA1 LEU 297 HG -0.20 0.02 -0.27 -0.04 1.64 1.15 3n4fA1 LEU 297 HD13 -0.19 -0.03 -0.02 -0.04 0.93 0.65 3n4fA1 LEU 297 HD23 -0.98 -0.02 -0.12 -0.04 0.89 -0.27 3n4fA1 GLY 298 H 0.25 0.91 0.20 -0.55 8.43 9.24 3n4fA1 GLY 298 HA2 0.31 -0.04 0.40 -0.51 4.01 4.17 3n4fA1 GLY 298 HA3 0.26 0.18 0.29 -0.51 4.01 4.23 3n4fA1 GLU 299 H 0.09 0.23 -0.20 -0.55 8.60 8.17 3n4fA1 GLU 299 HA 0.07 0.03 0.43 -0.75 4.29 4.07 3n4fA1 GLU 299 HB2 0.04 0.15 0.14 -0.04 2.09 2.37 3n4fA1 GLU 299 HB3 0.04 -0.04 -0.02 -0.04 1.99 1.93 3n4fA1 GLU 299 HG2 0.07 -0.01 0.08 -0.04 2.34 2.43 3n4fA1 GLU 299 HG3 0.07 0.08 0.07 -0.04 2.34 2.51 3n4fA1 LYS 300 H 0.04 0.38 -0.16 -0.55 8.42 8.12 3n4fA1 LYS 300 HA 0.08 0.02 0.44 -0.75 4.32 4.11 3n4fA1 LYS 300 HB2 0.01 -0.00 0.11 -0.04 1.87 1.94 3n4fA1 LYS 300 HB3 -0.00 0.13 0.17 -0.04 1.79 2.05 3n4fA1 LYS 300 HG2 0.05 0.01 -0.30 -0.04 1.46 1.19 3n4fA1 LYS 300 HG3 0.11 -0.02 0.00 -0.04 1.46 1.51 3n4fA1 LYS 300 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 3n4fA1 LYS 300 HD3 -0.07 -0.01 -0.04 -0.04 1.68 1.52 3n4fA1 LYS 300 HE2 -0.07 -0.06 -0.06 -0.04 2.99 2.77 3n4fA1 LYS 300 HE3 -0.11 -0.02 -0.09 -0.04 2.99 2.73 3n4fA1 LEU 301 H 0.09 0.63 -0.07 -0.55 8.37 8.47 3n4fA1 LEU 301 HA 0.11 -0.01 0.37 -0.75 4.35 4.06 3n4fA1 LEU 301 HB2 0.16 0.07 0.02 -0.04 1.64 1.85 3n4fA1 LEU 301 HB3 0.12 -0.01 -0.23 -0.04 1.64 1.48 3n4fA1 LEU 301 HG 0.07 0.16 -0.05 -0.04 1.64 1.78 3n4fA1 LEU 301 HD13 0.26 -0.01 -0.19 -0.04 0.93 0.95 3n4fA1 LEU 301 HD23 0.03 -0.03 -0.09 -0.04 0.89 0.76 3n4fA1 ASP 302 H 0.10 0.76 -0.02 -0.55 8.40 8.69 3n4fA1 ASP 302 HA 0.05 0.08 0.52 -0.75 4.63 4.53 3n4fA1 ASP 302 HB2 0.06 0.20 0.22 -0.04 2.71 3.14 3n4fA1 ASP 302 HB3 0.03 -0.04 0.03 -0.04 2.70 2.68 3n4fA1 ALA 303 H 0.06 0.45 -0.24 -0.55 8.40 8.12 3n4fA1 ALA 303 HA -0.01 0.00 0.40 -0.75 4.34 3.97 3n4fA1 ALA 303 HB3 -0.02 0.01 0.14 -0.04 1.41 1.50 3n4fA1 HIS 304 H 0.16 0.32 -0.39 -0.55 8.41 7.96 3n4fA1 HIS 304 HA 0.02 0.12 0.79 -0.75 4.63 4.81 3n4fA1 HIS 304 HB2 0.02 0.04 0.13 -0.04 3.26 3.41 3n4fA1 HIS 304 HB3 0.02 -0.02 0.14 -0.04 3.20 3.30 3n4fA1 HIS 304 HD2 0.01 0.28 0.00 -0.04 6.97 7.22 3n4fA1 HIS 304 HE1 0.01 -0.05 -0.00 -0.04 7.75 7.66 3n4fA1 GLY 305 H 0.06 0.48 -0.26 -0.55 8.43 8.17 3n4fA1 GLY 305 HA2 0.04 0.02 0.34 -0.51 4.01 3.90 3n4fA1 GLY 305 HA3 0.04 0.00 0.53 -0.51 4.01 4.07 3n4fA1 LEU 306 H 0.09 0.53 -0.06 -0.55 8.37 8.38 3n4fA1 LEU 306 HA 0.04 0.20 0.72 -0.75 4.35 4.55 3n4fA1 LEU 306 HB2 0.08 -0.07 0.04 -0.04 1.64 1.64 3n4fA1 LEU 306 HB3 0.05 -0.06 0.03 -0.04 1.64 1.62 3n4fA1 LEU 306 HG 0.08 0.13 -0.25 -0.04 1.64 1.56 3n4fA1 LEU 306 HD13 -0.02 -0.06 -0.17 -0.04 0.93 0.64 3n4fA1 LEU 306 HD23 0.02 0.05 -0.01 -0.04 0.89 0.90 3n4fA1 ARG 307 H 0.02 0.47 0.33 -0.55 8.46 8.73 3n4fA1 ARG 307 HA 0.04 0.26 0.86 -0.75 4.34 4.74 3n4fA1 ARG 307 HB2 -0.01 -0.11 0.04 -0.04 1.90 1.78 3n4fA1 ARG 307 HB3 0.03 0.05 -0.01 -0.04 1.80 1.83 3n4fA1 ARG 307 HG2 0.04 0.05 -0.10 -0.04 1.67 1.62 3n4fA1 ARG 307 HG3 0.02 0.02 -0.16 -0.04 1.67 1.51 3n4fA1 ARG 307 HD2 0.00 -0.06 -0.13 -0.04 3.22 2.99 3n4fA1 ARG 307 HD3 0.08 -0.04 -0.11 -0.04 3.22 3.11 3n4fA1 SER 308 H -0.01 0.85 0.29 -0.55 8.46 9.03 3n4fA1 SER 308 HA 0.14 0.10 0.91 -0.75 4.49 4.88 3n4fA1 SER 308 HB2 -0.05 0.04 -0.01 -0.04 3.95 3.88 3n4fA1 SER 308 HB3 -0.34 -0.02 -0.07 -0.04 3.93 3.46 3n4fA1 ALA 309 H -0.06 0.67 0.14 -0.55 8.40 8.59 3n4fA1 ALA 309 HA -0.43 0.18 0.72 -0.75 4.34 4.05 3n4fA1 ALA 309 HB3 0.01 -0.01 -0.09 -0.04 1.41 1.28 3n4fA1 PRO 310 HA 0.20 0.22 0.25 -0.51 4.44 4.59 3n4fA1 PRO 310 HB2 -0.08 -0.05 -0.04 -0.04 2.28 2.07 3n4fA1 PRO 310 HB3 -0.24 0.01 -0.09 -0.04 2.02 1.65 3n4fA1 PRO 310 HG2 -0.35 0.05 -0.03 -0.04 2.03 1.66 3n4fA1 PRO 310 HG3 -1.83 0.02 -0.07 -0.04 2.03 0.11 3n4fA1 PRO 310 HD2 -0.38 0.18 0.06 -0.04 3.68 3.50 3n4fA1 PRO 310 HD3 -0.77 0.13 -0.17 -0.04 3.65 2.80 3n4fA1 HIS 311 H 0.37 0.39 -0.19 -0.55 8.41 8.44 3n4fA1 HIS 311 HA 0.16 0.07 0.52 -0.75 4.63 4.63 3n4fA1 HIS 311 HB2 0.15 0.13 0.08 -0.04 3.26 3.58 3n4fA1 HIS 311 HB3 0.22 -0.11 -0.02 -0.04 3.20 3.25 3n4fA1 HIS 311 HD2 0.13 0.03 -0.07 -0.04 6.97 7.02 3n4fA1 HIS 311 HE1 0.21 0.12 -0.02 -0.04 7.75 8.02 3n4fA1 CYS 312 H -0.26 0.29 0.07 -0.55 8.50 8.05 3n4fA1 CYS 312 HA -0.06 -0.03 0.49 -0.75 4.58 4.22 3n4fA1 CYS 312 HB2 -0.02 0.11 -0.20 -0.04 2.97 2.82 3n4fA1 CYS 312 HB3 -0.10 0.15 0.12 -0.04 2.97 3.10 3n4fA1 TYR 313 H -0.05 0.26 0.02 -0.55 8.29 7.97 3n4fA1 TYR 313 HA -0.09 0.08 0.26 -0.75 4.56 4.06 3n4fA1 TYR 313 HB2 -0.13 0.11 -0.12 -0.04 3.06 2.88 3n4fA1 TYR 313 HB3 0.13 -0.03 -0.04 -0.04 2.98 3.00 3n4fA1 TYR 313 HD2 0.05 0.04 -0.12 -0.04 7.15 7.09 3n4fA1 TYR 313 HE2 -0.07 0.03 -0.10 -0.04 6.85 6.67 3n4fA1 GLY 314 H -0.61 0.19 0.00 -0.55 8.43 7.47 3n4fA1 GLY 314 HA2 -0.19 0.09 0.31 -0.51 4.01 3.71 3n4fA1 GLY 314 HA3 0.02 0.19 0.68 -0.51 4.01 4.40 3n4fA1 ASN 315 H -0.10 0.08 -0.39 -0.55 8.53 7.57 3n4fA1 ASN 315 HA -0.03 0.27 0.71 -0.75 4.76 4.96 3n4fA1 ASN 315 HB2 0.03 0.14 -0.15 -0.04 2.88 2.87 3n4fA1 ASN 315 HB3 0.03 -0.07 0.06 -0.04 2.79 2.77 3n4fA1 ASN 315 HD21 -0.01 0.03 0.04 -0.04 7.03 7.04 3n4fA1 ASN 315 HD22 0.04 0.06 -0.00 -0.04 7.74 7.79 3n4fA1 ALA 316 H -0.06 0.28 -0.05 -0.55 8.40 8.02 3n4fA1 ALA 316 HA -0.14 0.11 0.34 -0.75 4.34 3.90 3n4fA1 ALA 316 HB3 -0.02 0.04 -0.08 -0.04 1.41 1.32 3n4fA1 TYR 317 H 0.12 0.08 -0.24 -0.55 8.29 7.69 3n4fA1 TYR 317 HA 0.09 0.13 0.31 -0.75 4.56 4.34 3n4fA1 TYR 317 HB2 -0.04 0.04 0.02 -0.04 3.06 3.04 3n4fA1 TYR 317 HB3 -0.13 -0.02 0.01 -0.04 2.98 2.79 3n4fA1 TYR 317 HD2 -0.25 0.05 -0.16 -0.04 7.15 6.75 3n4fA1 TYR 317 HE2 -0.62 0.10 -0.03 -0.04 6.85 6.26 3n4fA1 GLY 318 H 0.02 0.17 -0.31 -0.55 8.43 7.77 3n4fA1 GLY 318 HA2 -0.06 0.02 0.32 -0.51 4.01 3.78 3n4fA1 GLY 318 HA3 -0.00 0.04 0.23 -0.51 4.01 3.76 3n4fA1 ILE 319 H -0.25 0.34 -0.32 -0.55 8.25 7.47 3n4fA1 ILE 319 HA -0.22 0.09 0.38 -0.75 4.18 3.68 3n4fA1 ILE 319 HB -0.98 0.15 0.15 -0.04 1.89 1.17 3n4fA1 ILE 319 HG12 -0.38 0.09 0.16 -0.04 1.49 1.32 3n4fA1 ILE 319 HG13 -0.28 -0.10 0.07 -0.04 1.21 0.85 3n4fA1 ILE 319 HG23 -0.60 0.01 -0.19 -0.04 0.93 0.11 3n4fA1 ILE 319 HD13 -0.44 0.02 0.13 -0.04 0.88 0.55 3n4fA1 TYR 320 H -0.43 0.29 -0.18 -0.55 8.29 7.42 3n4fA1 TYR 320 HA -0.24 0.10 0.44 -0.75 4.56 4.11 3n4fA1 TYR 320 HB2 -0.54 0.00 0.15 -0.04 3.06 2.64 3n4fA1 TYR 320 HB3 -0.47 0.11 0.08 -0.04 2.98 2.66 3n4fA1 TYR 320 HD2 -1.12 0.02 0.04 -0.04 7.15 6.06 3n4fA1 TYR 320 HE2 -0.24 -0.01 -0.06 -0.04 6.85 6.49 3n4fA1 ALA 321 H -0.31 0.34 0.02 -0.55 8.40 7.90 3n4fA1 ALA 321 HA 0.11 0.02 0.49 -0.75 4.34 4.21 3n4fA1 ALA 321 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.38 3n4fA1 SER 322 H 0.06 0.60 -0.29 -0.55 8.46 8.28 3n4fA1 SER 322 HA 0.18 -0.02 0.36 -0.75 4.49 4.26 3n4fA1 SER 322 HB2 0.07 0.15 0.14 -0.04 3.95 4.26 3n4fA1 SER 322 HB3 0.28 0.01 -0.03 -0.04 3.93 4.16 3n4fA1 GLY 323 H 0.10 0.32 -0.20 -0.55 8.43 8.09 3n4fA1 GLY 323 HA2 -0.09 0.04 0.35 -0.51 4.01 3.81 3n4fA1 GLY 323 HA3 0.10 0.08 0.28 -0.51 4.01 3.96 3n4fA1 HIS 324 H 0.49 0.34 -0.16 -0.55 8.41 8.53 3n4fA1 HIS 324 HA 0.24 0.03 0.35 -0.75 4.63 4.50 3n4fA1 HIS 324 HB2 0.63 0.10 0.10 -0.04 3.26 4.05 3n4fA1 HIS 324 HB3 0.46 -0.05 -0.11 -0.04 3.20 3.45 3n4fA1 HIS 324 HD2 0.49 0.31 0.06 -0.04 6.97 7.79 3n4fA1 HIS 324 HE1 0.12 0.18 0.03 -0.04 7.75 8.04 3n4fA1 LEU 325 H 0.38 0.41 -0.24 -0.55 8.37 8.37 3n4fA1 LEU 325 HA -0.03 0.02 0.36 -0.75 4.35 3.95 3n4fA1 LEU 325 HB2 -0.08 -0.04 0.07 -0.04 1.64 1.55 3n4fA1 LEU 325 HB3 -0.02 0.20 0.09 -0.04 1.64 1.86 3n4fA1 LEU 325 HG -0.06 0.01 -0.17 -0.04 1.64 1.38 3n4fA1 LEU 325 HD13 -0.46 -0.02 -0.00 -0.04 0.93 0.41 3n4fA1 LEU 325 HD23 -0.23 -0.03 -0.06 -0.04 0.89 0.52 3n4fA1 SER 326 H -0.47 0.44 -0.37 -0.55 8.46 7.51 3n4fA1 SER 326 HA -0.45 -0.00 0.37 -0.75 4.49 3.65 3n4fA1 SER 326 HB2 -0.50 0.03 0.04 -0.04 3.95 3.48 3n4fA1 SER 326 HB3 -1.67 -0.02 0.05 -0.04 3.93 2.24 3n4fA1 ALA 327 H -0.04 0.35 -0.35 -0.55 8.40 7.82 3n4fA1 ALA 327 HA 0.01 0.07 0.40 -0.75 4.34 4.06 3n4fA1 ALA 327 HB3 0.07 0.02 0.04 -0.04 1.41 1.50 3n4fA1 ALA 328 H 0.08 0.47 -0.41 -0.55 8.40 8.00 3n4fA1 ALA 328 HA 0.13 0.10 0.76 -0.75 4.34 4.57 3n4fA1 ALA 328 HB3 0.08 0.01 0.01 -0.04 1.41 1.47 3n4fA1 VAL 329 H 0.17 0.42 -0.23 -0.55 8.24 8.05 3n4fA1 VAL 329 HA 0.11 0.08 0.85 -0.75 4.13 4.42 3n4fA1 VAL 329 HB 0.17 0.05 0.01 -0.04 2.12 2.31 3n4fA1 VAL 329 HG13 0.14 -0.05 -0.21 -0.04 0.97 0.80 3n4fA1 VAL 329 HG23 0.15 -0.00 -0.21 -0.04 0.95 0.85 3n4fA1 ARG 330 H -0.07 0.12 0.06 -0.55 8.46 8.01 3n4fA1 ARG 330 HA -1.04 0.15 0.32 -0.75 4.34 3.01 3n4fA1 ARG 330 HB2 -0.15 -0.05 0.11 -0.04 1.90 1.77 3n4fA1 ARG 330 HB3 -0.09 0.00 0.08 -0.04 1.80 1.74 3n4fA1 ARG 330 HG2 -0.16 0.06 -0.03 -0.04 1.67 1.50 3n4fA1 ARG 330 HG3 -0.22 -0.02 0.04 -0.04 1.67 1.43 3n4fA1 ARG 330 HD2 -0.03 0.04 -0.03 -0.04 3.22 3.16 3n4fA1 ARG 330 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.16 3n4fA1 ASN 331 H -0.01 0.03 -0.13 -0.55 8.53 7.87 3n4fA1 ASN 331 HA -0.01 0.27 0.73 -0.75 4.76 5.00 3n4fA1 ASN 331 HB2 0.04 0.05 0.17 -0.04 2.88 3.09 3n4fA1 ASN 331 HB3 0.02 -0.06 0.12 -0.04 2.79 2.83 3n4fA1 ASN 331 HD21 0.02 -0.04 -0.02 -0.04 7.03 6.95 3n4fA1 ASN 331 HD22 0.04 0.40 -0.18 -0.04 7.74 7.95 3n4fA1 PHE 332 H 0.10 0.40 -0.59 -0.55 8.34 7.70 3n4fA1 PHE 332 HA -0.06 0.02 0.64 -0.75 4.62 4.47 3n4fA1 PHE 332 HB2 -0.06 0.05 0.08 -0.04 3.15 3.17 3n4fA1 PHE 332 HB3 -0.06 0.10 0.10 -0.04 3.06 3.15 3n4fA1 PHE 332 HD2 -0.12 0.03 -0.33 -0.04 7.28 6.82 3n4fA1 PHE 332 HE2 -0.11 -0.08 -0.27 -0.04 7.38 6.88 3n4fA1 PHE 332 HZ -0.03 -0.13 -0.35 -0.04 7.32 6.77 3n4fA1 GLU 333 H -0.56 0.63 0.31 -0.55 8.60 8.43 3n4fA1 GLU 333 HA -0.15 0.16 0.63 -0.75 4.29 4.17 3n4fA1 GLU 333 HB2 0.07 -0.06 0.09 -0.04 2.09 2.15 3n4fA1 GLU 333 HB3 0.44 -0.04 -0.08 -0.04 1.99 2.28 3n4fA1 GLU 333 HG2 0.01 0.09 -0.13 -0.04 2.34 2.26 3n4fA1 GLU 333 HG3 0.16 -0.13 -0.22 -0.04 2.34 2.11 3n4fA1 PHE 334 H -0.11 0.15 0.12 -0.55 8.34 7.95 3n4fA1 PHE 334 HA 0.13 0.36 0.78 -0.75 4.62 5.14 3n4fA1 PHE 334 HB2 0.37 -0.12 -0.24 -0.04 3.15 3.12 3n4fA1 PHE 334 HB3 0.14 0.05 -0.39 -0.04 3.06 2.81 3n4fA1 PHE 334 HD2 0.11 -0.08 -0.40 -0.04 7.28 6.87 3n4fA1 PHE 334 HE2 -0.52 0.03 -0.10 -0.04 7.38 6.76 3n4fA1 PHE 334 HZ -0.86 0.02 -0.07 -0.04 7.32 6.37 3n4fA1 VAL 335 H 0.31 0.78 0.22 -0.55 8.24 9.00 3n4fA1 VAL 335 HA 0.16 0.06 0.71 -0.75 4.13 4.31 3n4fA1 VAL 335 HB 0.08 0.01 0.13 -0.04 2.12 2.30 3n4fA1 VAL 335 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.73 3n4fA1 VAL 335 HG23 0.18 0.01 -0.10 -0.04 0.95 1.00 3n4fA1 GLU 336 H -0.07 0.21 0.06 -0.55 8.60 8.25 3n4fA1 GLU 336 HA -1.11 0.08 0.63 -0.75 4.29 3.14 3n4fA1 GLU 336 HB2 -0.02 0.08 0.02 -0.04 2.09 2.13 3n4fA1 GLU 336 HB3 -0.09 -0.05 0.20 -0.04 1.99 2.01 3n4fA1 GLU 336 HG2 -0.03 0.04 -0.14 -0.04 2.34 2.17 3n4fA1 GLU 336 HG3 -0.07 -0.01 -0.06 -0.04 2.34 2.16 3n4fA1 TYR 337 H -0.30 0.63 0.30 -0.55 8.29 8.36 3n4fA1 TYR 337 HA -0.20 0.12 0.78 -0.75 4.56 4.51 3n4fA1 TYR 337 HB2 -0.18 0.04 -0.16 -0.04 3.06 2.72 3n4fA1 TYR 337 HB3 -0.16 0.08 0.00 -0.04 2.98 2.86 3n4fA1 TYR 337 HD2 -0.14 -0.04 -0.26 -0.04 7.15 6.67 3n4fA1 TYR 337 HE2 -0.07 -0.02 -0.14 -0.04 6.85 6.58 3n4fA1 ASP 338 H -0.63 0.28 0.17 -0.55 8.40 7.67 3n4fA1 ASP 338 HA -0.10 0.07 0.74 -0.75 4.63 4.59 3n4fA1 ASP 338 HB2 -0.16 0.04 -0.10 -0.04 2.71 2.45 3n4fA1 ASP 338 HB3 -0.31 -0.05 -0.02 -0.04 2.70 2.27 3n4fA1 ASP 339 H -0.07 0.16 0.08 -0.55 8.40 8.02 3n4fA1 ASP 339 HA -0.16 0.14 0.59 -0.75 4.63 4.45 3n4fA1 ASP 339 HB2 0.18 0.07 0.09 -0.04 2.71 3.00 3n4fA1 ASP 339 HB3 0.04 -0.10 0.22 -0.04 2.70 2.83 3n4fA1 ILE 340 H -0.13 0.32 0.23 -0.55 8.25 8.12 3n4fA1 ILE 340 HA -0.07 0.22 0.95 -0.75 4.18 4.52 3n4fA1 ILE 340 HB -0.12 -0.00 -0.04 -0.04 1.89 1.69 3n4fA1 ILE 340 HG12 -0.15 0.04 -0.27 -0.04 1.49 1.07 3n4fA1 ILE 340 HG13 -0.20 -0.07 -0.86 -0.04 1.21 0.03 3n4fA1 ILE 340 HG23 -0.08 -0.04 -0.46 -0.04 0.93 0.32 3n4fA1 ILE 340 HD13 -0.23 -0.02 -0.19 -0.04 0.88 0.40 3n4fA1 THR 341 H -0.04 0.71 0.21 -0.55 8.28 8.62 3n4fA1 THR 341 HA -0.04 0.17 0.92 -0.75 4.39 4.69 3n4fA1 THR 341 HB -0.03 0.01 0.17 -0.04 4.32 4.43 3n4fA1 THR 341 HG23 -0.03 -0.01 -0.15 -0.04 1.22 0.98 3n4fA1 ILE 342 H -0.06 0.23 -0.04 -0.55 8.25 7.83 3n4fA1 ILE 342 HA -0.04 0.14 0.68 -0.75 4.18 4.20 3n4fA1 ILE 342 HB -0.07 0.01 -0.06 -0.04 1.89 1.73 3n4fA1 ILE 342 HG12 -0.04 -0.02 -0.34 -0.04 1.49 1.05 3n4fA1 ILE 342 HG13 -0.01 -0.07 -0.26 -0.04 1.21 0.83 3n4fA1 ILE 342 HG23 -0.01 0.04 -0.36 -0.04 0.93 0.55 3n4fA1 ILE 342 HD13 -0.04 0.01 -0.46 -0.04 0.88 0.35 3n4fA1 GLU 343 H -0.03 0.49 0.23 -0.55 8.60 8.75 3n4fA1 GLU 343 HA -0.04 -0.00 0.51 -0.75 4.29 4.01 3n4fA1 GLU 343 HB2 -0.01 0.01 0.22 -0.04 2.09 2.27 3n4fA1 GLU 343 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.96 3n4fA1 GLU 343 HG2 -0.02 0.08 0.17 -0.04 2.34 2.53 3n4fA1 GLU 343 HG3 -0.01 -0.01 0.07 -0.04 2.34 2.35 3n4fA1 GLY 344 H -0.05 0.15 0.17 -0.55 8.43 8.16 3n4fA1 GLY 344 HA2 -0.04 -0.01 0.28 -0.51 4.01 3.73 3n4fA1 GLY 344 HA3 0.01 0.10 0.40 -0.51 4.01 4.01 3n4fA1 ASP 346 HA -0.15 -0.12 0.36 -0.75 4.63 3.97 3n4fA1 ASP 346 HB2 -0.12 -0.04 0.06 -0.04 2.71 2.56 3n4fA1 ASP 346 HB3 -0.15 0.12 0.27 -0.04 2.70 2.89 3n4fA1 VAL 347 H -0.17 0.14 0.15 -0.55 8.24 7.82 3n4fA1 VAL 347 HA -0.18 0.22 0.90 -0.75 4.13 4.32 3n4fA1 VAL 347 HB -0.55 0.04 0.20 -0.04 2.12 1.77 3n4fA1 VAL 347 HG13 -0.90 0.00 -0.08 -0.04 0.97 -0.05 3n4fA1 VAL 347 HG23 -0.09 0.01 0.04 -0.04 0.95 0.87 3n4fA1 SER 348 H -0.06 0.02 -0.16 -0.55 8.46 7.72 3n4fA1 SER 348 HA 0.01 0.10 0.40 -0.75 4.49 4.25 3n4fA1 SER 348 HB2 -0.03 -0.02 0.00 -0.04 3.95 3.86 3n4fA1 SER 348 HB3 -0.02 0.06 -0.07 -0.04 3.93 3.87 3n4fA1 GLY 349 H 0.03 0.07 -0.35 -0.55 8.43 7.63 3n4fA1 GLY 349 HA2 -0.03 0.01 0.45 -0.51 4.01 3.93 3n4fA1 GLY 349 HA3 -0.05 0.04 0.29 -0.51 4.01 3.78 3n4fA1 TYR 350 H 0.29 0.33 -0.14 -0.55 8.29 8.22 3n4fA1 TYR 350 HA 0.07 0.36 0.85 -0.75 4.56 5.08 3n4fA1 TYR 350 HB2 0.15 0.08 0.15 -0.04 3.06 3.40 3n4fA1 TYR 350 HB3 0.17 -0.05 -0.04 -0.04 2.98 3.02 3n4fA1 TYR 350 HD2 0.05 -0.00 -0.03 -0.04 7.15 7.13 3n4fA1 TYR 350 HE2 0.10 0.01 -0.05 -0.04 6.85 6.88 3n4fA1 ARG 351 H 0.11 0.38 0.29 -0.55 8.46 8.69 3n4fA1 ARG 351 HA 0.04 0.13 0.80 -0.75 4.34 4.55 3n4fA1 ARG 351 HB2 -0.06 -0.01 0.05 -0.04 1.90 1.84 3n4fA1 ARG 351 HB3 -0.09 0.02 -0.06 -0.04 1.80 1.64 3n4fA1 ARG 351 HG2 -0.02 -0.01 0.06 -0.04 1.67 1.66 3n4fA1 ARG 351 HG3 -0.01 0.13 -0.39 -0.04 1.67 1.37 3n4fA1 ARG 351 HD2 -0.08 -0.02 -0.05 -0.04 3.22 3.02 3n4fA1 ARG 351 HD3 -0.07 -0.03 -0.02 -0.04 3.22 3.06 3n4fA1 ILE 352 H -0.04 0.19 0.15 -0.55 8.25 8.00 3n4fA1 ILE 352 HA -0.05 0.27 0.94 -0.75 4.18 4.58 3n4fA1 ILE 352 HB -0.14 0.17 0.19 -0.04 1.89 2.07 3n4fA1 ILE 352 HG12 -0.15 -0.06 -0.09 -0.04 1.49 1.16 3n4fA1 ILE 352 HG13 -0.53 -0.03 -0.08 -0.04 1.21 0.54 3n4fA1 ILE 352 HG23 -0.23 -0.03 -0.26 -0.04 0.93 0.36 3n4fA1 ILE 352 HD13 -0.39 0.00 -0.22 -0.04 0.88 0.23 3n4fA1 GLU 353 H 0.02 0.73 0.27 -0.55 8.60 9.07 3n4fA1 GLU 353 HA -0.09 0.08 0.72 -0.75 4.29 4.25 3n4fA1 GLU 353 HB2 -0.16 0.02 -0.18 -0.04 2.09 1.72 3n4fA1 GLU 353 HB3 -0.03 0.01 0.02 -0.04 1.99 1.95 3n4fA1 GLU 353 HG2 -0.04 0.02 -0.15 -0.04 2.34 2.12 3n4fA1 GLU 353 HG3 -0.08 0.00 0.06 -0.04 2.34 2.28 3n4fA1 ASN 354 H -0.12 0.17 0.16 -0.55 8.53 8.20 3n4fA1 ASN 354 HA -0.15 0.06 0.33 -0.75 4.76 4.24 3n4fA1 ASN 354 HB2 -0.01 0.10 -0.28 -0.04 2.88 2.66 3n4fA1 ASN 354 HB3 -0.04 0.02 0.17 -0.04 2.79 2.90 3n4fA1 ASN 354 HD21 -0.03 -0.02 -0.03 -0.04 7.03 6.92 3n4fA1 ASN 354 HD22 -0.00 0.03 -0.10 -0.04 7.74 7.62 3n4fA1 GLY 355 H -0.17 0.61 -0.01 -0.55 8.43 8.32 3n4fA1 GLY 355 HA2 -0.21 -0.20 0.44 -0.51 4.01 3.53 3n4fA1 GLY 355 HA3 -0.22 0.08 0.57 -0.51 4.01 3.94 3n4fA1 GLU 356 H -0.04 0.30 -0.26 -0.55 8.60 8.06 3n4fA1 GLU 356 HA 0.01 0.13 0.89 -0.75 4.29 4.57 3n4fA1 GLU 356 HB2 -0.01 0.09 -0.07 -0.04 2.09 2.06 3n4fA1 GLU 356 HB3 -0.11 -0.04 -0.23 -0.04 1.99 1.57 3n4fA1 GLU 356 HG2 -0.00 -0.01 -0.23 -0.04 2.34 2.06 3n4fA1 GLU 356 HG3 0.01 0.10 -0.43 -0.04 2.34 1.98 3n4fA1 ILE 357 H -0.02 0.84 0.24 -0.55 8.25 8.76 3n4fA1 ILE 357 HA 0.05 0.25 1.01 -0.75 4.18 4.73 3n4fA1 ILE 357 HB -0.05 -0.07 -0.07 -0.04 1.89 1.67 3n4fA1 ILE 357 HG12 0.28 -0.02 -0.25 -0.04 1.49 1.46 3n4fA1 ILE 357 HG13 0.20 0.10 -0.11 -0.04 1.21 1.36 3n4fA1 ILE 357 HG23 0.03 0.02 0.02 -0.04 0.93 0.96 3n4fA1 ILE 357 HD13 0.11 -0.02 -0.13 -0.04 0.88 0.79 3n4fA1 HIS 358 H 0.22 0.75 0.33 -0.55 8.41 9.16 3n4fA1 HIS 358 HA -0.07 0.15 0.87 -0.75 4.63 4.83 3n4fA1 HIS 358 HB2 -0.04 -0.06 0.24 -0.04 3.26 3.37 3n4fA1 HIS 358 HB3 -0.06 0.03 0.03 -0.04 3.20 3.14 3n4fA1 HIS 358 HD2 -0.05 0.11 -0.13 -0.04 6.97 6.86 3n4fA1 HIS 358 HE1 -0.04 -0.03 -0.07 -0.04 7.75 7.57 3n4fA1 VAL 359 H -0.14 0.57 0.28 -0.55 8.24 8.39 3n4fA1 VAL 359 HA -0.36 0.05 0.56 -0.75 4.13 3.62 3n4fA1 VAL 359 HB -0.32 0.01 0.10 -0.04 2.12 1.87 3n4fA1 VAL 359 HG13 -0.30 0.02 -0.10 -0.04 0.97 0.55 3n4fA1 VAL 359 HG23 0.02 0.00 -0.11 -0.04 0.95 0.82 3n4fA1 PRO 360 HA -0.08 0.08 0.48 -0.51 4.44 4.41 3n4fA1 PRO 360 HB2 -0.09 -0.16 0.02 -0.04 2.28 2.02 3n4fA1 PRO 360 HB3 -0.14 0.21 0.13 -0.04 2.02 2.18 3n4fA1 PRO 360 HG2 -0.25 -0.01 -0.00 -0.04 2.03 1.72 3n4fA1 PRO 360 HG3 -0.39 -0.04 -0.10 -0.04 2.03 1.46 3n4fA1 PRO 360 HD2 -1.38 0.01 0.15 -0.04 3.68 2.42 3n4fA1 PRO 360 HD3 -0.91 0.27 -0.01 -0.04 3.65 2.96 3n4fA1 ALA 361 H 0.00 0.12 0.14 -0.55 8.40 8.11 3n4fA1 ALA 361 HA 0.14 0.17 0.61 -0.75 4.34 4.51 3n4fA1 ALA 361 HB3 0.05 0.00 0.12 -0.04 1.41 1.53 3n4fA1 THR 362 H -0.01 0.02 -0.63 -0.55 8.28 7.11 3n4fA1 THR 362 HA -0.03 0.13 0.38 -0.75 4.39 4.12 3n4fA1 THR 362 HB -0.01 0.05 -0.03 -0.04 4.32 4.28 3n4fA1 THR 362 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.10 3n4fA1 PRO 363 HA -0.09 0.11 -0.25 -0.51 4.44 3.70 3n4fA1 PRO 363 HB2 -0.05 -0.07 -0.05 -0.04 2.28 2.07 3n4fA1 PRO 363 HB3 -0.09 0.13 -0.10 -0.04 2.02 1.92 3n4fA1 PRO 363 HG2 -0.06 0.02 0.05 -0.04 2.03 2.00 3n4fA1 PRO 363 HG3 -0.07 0.13 -0.08 -0.04 2.03 1.98 3n4fA1 PRO 363 HD2 -0.03 0.03 0.09 -0.04 3.68 3.73 3n4fA1 PRO 363 HD3 -0.04 0.16 0.13 -0.04 3.65 3.86 3n4fA1 GLY 364 H -0.13 0.55 0.13 -0.55 8.43 8.44 3n4fA1 GLY 364 HA2 -0.21 0.06 0.47 -0.51 4.01 3.83 3n4fA1 GLY 364 HA3 -0.04 0.02 0.51 -0.51 4.01 4.00 3n4fA1 PHE 365 H 0.17 0.13 0.25 -0.55 8.34 8.34 3n4fA1 PHE 365 HA -0.42 0.16 0.76 -0.75 4.62 4.37 3n4fA1 PHE 365 HB2 0.08 -0.00 0.15 -0.04 3.15 3.33 3n4fA1 PHE 365 HB3 -0.07 0.00 0.14 -0.04 3.06 3.09 3n4fA1 PHE 365 HD2 -0.22 0.06 0.04 -0.04 7.28 7.13 3n4fA1 PHE 365 HE2 -0.05 0.07 0.04 -0.04 7.38 7.40 3n4fA1 PHE 365 HZ -0.55 0.02 -0.04 -0.04 7.32 6.70 3n4fA1 GLY 366 H 0.11 0.40 -0.29 -0.55 8.43 8.10 3n4fA1 GLY 366 HA2 0.06 0.06 0.08 -0.51 4.01 3.71 3n4fA1 GLY 366 HA3 0.11 0.08 0.13 -0.51 4.01 3.82 3n4fA1 ILE 367 H 0.17 -0.05 -0.59 -0.55 8.25 7.23 3n4fA1 ILE 367 HA -0.10 0.23 0.76 -0.75 4.18 4.32 3n4fA1 ILE 367 HB 0.08 -0.11 -0.00 -0.04 1.89 1.82 3n4fA1 ILE 367 HG12 -0.45 0.01 -0.06 -0.04 1.49 0.95 3n4fA1 ILE 367 HG13 0.05 0.24 -0.14 -0.04 1.21 1.32 3n4fA1 ILE 367 HG23 -0.76 -0.02 -0.34 -0.04 0.93 -0.23 3n4fA1 ILE 367 HD13 -0.30 -0.05 -0.03 -0.04 0.88 0.46 3n4fA1 VAL 368 H -0.18 0.63 0.25 -0.55 8.24 8.40 3n4fA1 VAL 368 HA -0.05 0.08 0.83 -0.75 4.13 4.24 3n4fA1 VAL 368 HB -0.10 -0.00 0.20 -0.04 2.12 2.18 3n4fA1 VAL 368 HG13 -0.05 -0.02 -0.09 -0.04 0.97 0.76 3n4fA1 VAL 368 HG23 -0.03 0.02 -0.11 -0.04 0.95 0.79 3n4fA1 PHE 369 H -0.03 0.13 0.08 -0.55 8.34 7.97 3n4fA1 PHE 369 HA -0.23 0.37 0.94 -0.75 4.62 4.95 3n4fA1 PHE 369 HB2 -1.39 -0.05 0.00 -0.04 3.15 1.67 3n4fA1 PHE 369 HB3 -0.63 -0.02 -0.10 -0.04 3.06 2.27 3n4fA1 PHE 369 HD2 -0.28 0.07 -0.07 -0.04 7.28 6.96 3n4fA1 PHE 369 HE2 0.04 -0.01 -0.17 -0.04 7.38 7.20 3n4fA1 PHE 369 HZ 0.14 -0.09 -0.19 -0.04 7.32 7.13 3n4fA1 ASP 370 H -0.01 0.66 0.18 -0.55 8.40 8.68 3n4fA1 ASP 370 HA -0.01 0.11 0.63 -0.75 4.63 4.61 3n4fA1 ASP 370 HB2 -0.03 0.10 0.12 -0.04 2.71 2.85 3n4fA1 ASP 370 HB3 0.01 -0.03 0.25 -0.04 2.70 2.88 3n4fA1 ASP 371 H 0.04 0.32 0.15 -0.55 8.40 8.36 3n4fA1 ASP 371 HA 0.19 0.08 0.23 -0.75 4.63 4.38 3n4fA1 ASP 371 HB2 0.07 -0.03 0.09 -0.04 2.71 2.80 3n4fA1 ASP 371 HB3 0.11 0.03 -0.02 -0.04 2.70 2.78 3n4fA1 GLU 372 H 0.04 0.11 -0.12 -0.55 8.60 8.09 3n4fA1 GLU 372 HA 0.05 0.12 0.43 -0.75 4.29 4.14 3n4fA1 GLU 372 HB2 0.01 -0.05 0.04 -0.04 2.09 2.05 3n4fA1 GLU 372 HB3 0.01 0.06 -0.04 -0.04 1.99 1.98 3n4fA1 GLU 372 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 3n4fA1 GLU 372 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 3n4fA1 LEU 373 H 0.03 0.09 -0.21 -0.55 8.37 7.73 3n4fA1 LEU 373 HA 0.06 0.09 0.50 -0.75 4.35 4.25 3n4fA1 LEU 373 HB2 0.00 -0.02 0.07 -0.04 1.64 1.65 3n4fA1 LEU 373 HB3 0.04 0.08 0.08 -0.04 1.64 1.79 3n4fA1 LEU 373 HG 0.06 0.04 -0.22 -0.04 1.64 1.48 3n4fA1 LEU 373 HD13 0.06 -0.00 0.02 -0.04 0.93 0.97 3n4fA1 LEU 373 HD23 0.00 -0.00 -0.14 -0.04 0.89 0.71 3n4fA1 VAL 374 H 0.08 0.56 -0.15 -0.55 8.24 8.18 3n4fA1 VAL 374 HA 0.05 0.03 0.38 -0.75 4.13 3.84 3n4fA1 VAL 374 HB 0.18 0.07 0.02 -0.04 2.12 2.34 3n4fA1 VAL 374 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.81 3n4fA1 VAL 374 HG23 0.12 0.06 -0.05 -0.04 0.95 1.03 3n4fA1 THR 375 H 0.08 0.53 -0.21 -0.55 8.28 8.13 3n4fA1 THR 375 HA 0.02 0.01 0.34 -0.75 4.39 4.01 3n4fA1 THR 375 HB 0.07 0.09 0.17 -0.04 4.32 4.61 3n4fA1 THR 375 HG23 0.04 -0.01 -0.13 -0.04 1.22 1.08 3n4fA1 TYR 376 H 0.17 0.41 -0.24 -0.55 8.29 8.08 3n4fA1 TYR 376 HA 0.01 0.02 0.37 -0.75 4.56 4.20 3n4fA1 TYR 376 HB2 0.01 0.00 0.12 -0.04 3.06 3.15 3n4fA1 TYR 376 HB3 0.00 0.10 0.21 -0.04 2.98 3.25 3n4fA1 TYR 376 HD2 0.00 0.02 -0.05 -0.04 7.15 7.09 3n4fA1 TYR 376 HE2 0.00 -0.00 -0.03 -0.04 6.85 6.78 3n4fA1 LEU 377 H 0.10 0.54 -0.17 -0.55 8.37 8.28 3n4fA1 LEU 377 HA -0.15 0.01 0.52 -0.75 4.35 3.98 3n4fA1 LEU 377 HB2 -0.00 0.05 0.10 -0.04 1.64 1.75 3n4fA1 LEU 377 HB3 -0.04 -0.04 0.02 -0.04 1.64 1.53 3n4fA1 LEU 377 HG 0.17 0.11 0.05 -0.04 1.64 1.94 3n4fA1 LEU 377 HD13 0.03 0.00 -0.06 -0.04 0.93 0.87 3n4fA1 LEU 377 HD23 0.08 -0.00 0.02 -0.04 0.89 0.94 3n4fA1 ILE 378 H -0.04 0.67 -0.13 -0.55 8.25 8.20 3n4fA1 ILE 378 HA -0.09 0.07 0.57 -0.75 4.18 3.98 3n4fA1 ILE 378 HB -0.04 0.11 0.14 -0.04 1.89 2.06 3n4fA1 ILE 378 HG12 -0.16 -0.04 -0.16 -0.04 1.49 1.08 3n4fA1 ILE 378 HG13 -0.10 0.04 -0.08 -0.04 1.21 1.04 3n4fA1 ILE 378 HG23 -0.04 0.01 -0.21 -0.04 0.93 0.65 3n4fA1 ILE 378 HD13 -0.08 -0.04 -0.23 -0.04 0.88 0.49 3n4fA1 ASN 379 H -0.05 0.49 -0.13 -0.55 8.53 8.28 3n4fA1 ASN 379 HA -0.01 0.04 0.38 -0.75 4.76 4.41 3n4fA1 ASN 379 HB2 -0.07 0.09 0.14 -0.04 2.88 2.99 3n4fA1 ASN 379 HB3 -0.04 -0.04 -0.01 -0.04 2.79 2.67 3n4fA1 ASN 379 HD21 0.02 -0.07 -0.05 -0.04 7.03 6.88 3n4fA1 ASN 379 HD22 0.03 -0.03 -0.07 -0.04 7.74 7.62 3n4fA1 ARG 380 H -0.22 0.36 -0.16 -0.55 8.46 7.89 3n4fA1 ARG 380 HA -0.13 0.05 0.51 -0.75 4.34 4.01 3n4fA1 ARG 380 HB2 -0.65 0.03 0.13 -0.04 1.90 1.36 3n4fA1 ARG 380 HB3 -0.34 -0.02 0.16 -0.04 1.80 1.55 3n4fA1 ARG 380 HG2 -0.11 0.02 -0.06 -0.04 1.67 1.48 3n4fA1 ARG 380 HG3 -0.18 -0.04 0.04 -0.04 1.67 1.45 3n4fA1 ARG 380 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.10 3n4fA1 ARG 380 HD3 -0.29 -0.02 -0.02 -0.04 3.22 2.85 3n4fA1 SER 381 H -0.07 0.39 0.05 -0.55 8.46 8.28 3n4fA1 SER 381 HA 0.01 0.18 0.93 -0.75 4.49 4.86 3n4fA1 SER 381 HB2 -0.03 0.00 0.08 -0.04 3.95 3.97 3n4fA1 SER 381 HB3 0.02 -0.07 0.16 -0.04 3.93 4.00 3n4fA1 GLY 382 H -0.01 0.19 0.16 -0.55 8.43 8.23 3n4fA1 GLY 382 HA2 0.15 0.03 0.91 -0.51 4.01 4.59 3n4fA1 GLY 382 HA3 -0.04 0.17 0.70 -0.51 4.01 4.33 3n4fA1 TRP 383 H -0.24 0.34 0.44 -0.55 7.97 7.96 3n4fA1 TRP 383 HA 0.03 0.18 0.61 -0.75 4.62 4.69 3n4fA1 TRP 383 HB2 0.01 -0.01 0.12 -0.04 3.23 3.31 3n4fA1 TRP 383 HB3 0.01 0.16 -0.02 -0.04 3.23 3.34 3n4fA1 TRP 383 HD1 -0.03 0.09 -0.17 -0.04 7.22 7.07 3n4fA1 TRP 383 HE1 -0.69 -0.01 -0.08 -0.04 10.20 9.37 3n4fA1 TRP 383 HE3 0.03 0.04 -0.51 -0.04 7.59 7.11 3n4fA1 TRP 383 HZ2 -0.38 0.04 -0.27 -0.04 7.44 6.78 3n4fA1 TRP 383 HZ3 0.07 0.06 -0.19 -0.04 7.13 7.03 3n4fA1 TRP 383 HH2 0.07 0.04 -0.24 -0.04 7.19 7.01 3n4fA1 SER 384 H 0.34 0.28 0.23 -0.55 8.46 8.76 3n4fA1 SER 384 HA 0.23 0.22 0.97 -0.75 4.49 5.16 3n4fA1 SER 384 HB2 0.10 -0.01 0.01 -0.04 3.95 4.01 3n4fA1 SER 384 HB3 0.08 0.01 -0.01 -0.04 3.93 3.98 3n4fA1 GLU 385 H 0.28 0.72 0.35 -0.55 8.60 9.40 3n4fA1 GLU 385 HA 0.09 0.12 0.74 -0.75 4.29 4.48 3n4fA1 GLU 385 HB2 0.27 -0.01 0.06 -0.04 2.09 2.36 3n4fA1 GLU 385 HB3 0.09 0.06 -0.03 -0.04 1.99 2.07 3n4fA1 GLU 385 HG2 0.09 -0.09 -0.25 -0.04 2.34 2.05 3n4fA1 GLU 385 HG3 -0.08 0.14 0.02 -0.04 2.34 2.38 3n4fA1 GLY 386 H 0.02 0.26 0.18 -0.55 8.43 8.34 3n4fA1 GLY 386 HA2 0.05 0.23 0.73 -0.51 4.01 4.51 3n4fA1 GLY 386 HA3 0.02 -0.03 0.35 -0.51 4.01 3.85 3n4fA1 HIS 387 H 0.05 0.33 0.27 -0.55 8.41 8.52 3n4fA1 HIS 387 HA -0.01 -0.04 0.33 -0.75 4.63 4.16 3n4fA1 HIS 387 HB2 0.01 0.70 0.90 -0.04 3.26 4.84 3n4fA1 HIS 387 HB3 0.02 -0.13 0.26 -0.04 3.20 3.31 3n4fA1 HIS 387 HD2 0.00 -0.03 0.03 -0.04 6.97 6.92 3n4fA1 HIS 387 HE1 0.01 -0.03 0.02 -0.04 7.75 7.71 3n4fA1 HIS 388 H 0.06 0.19 0.06 -0.55 8.41 8.18 3n4fA1 HIS 388 HA -0.04 0.17 0.68 -0.75 4.63 4.69 3n4fA1 HIS 388 HB2 -0.14 -0.04 -0.10 -0.04 3.26 2.94 3n4fA1 HIS 388 HB3 -0.35 0.05 0.08 -0.04 3.20 2.94 3n4fA1 HIS 388 HD2 -0.14 -0.01 0.02 -0.04 6.97 6.79 3n4fA1 HIS 388 HE1 0.13 0.00 0.04 -0.04 7.75 7.88 3n4fA1 HIS 389 H -0.73 0.08 0.13 -0.55 8.41 7.34 3n4fA1 HIS 389 HA -0.03 0.10 0.49 -0.75 4.63 4.44 3n4fA1 HIS 389 HB2 0.20 0.02 -0.09 -0.04 3.26 3.35 3n4fA1 HIS 389 HB3 -0.05 0.15 0.15 -0.04 3.20 3.42 3n4fA1 HIS 389 HD2 0.01 0.02 0.12 -0.04 6.97 7.07 3n4fA1 HIS 389 HE1 -0.38 -0.02 0.04 -0.04 7.75 7.35 3n4fA1 HIS 390 H -0.09 0.31 0.18 -0.55 8.41 8.26 3n4fA1 HIS 390 HA -0.23 0.01 0.36 -0.75 4.63 4.01 3n4fA1 HIS 390 HB2 0.09 0.25 0.51 -0.04 3.26 4.06 3n4fA1 HIS 390 HB3 0.23 -0.08 0.10 -0.04 3.20 3.41 3n4fA1 HIS 390 HD2 0.09 0.03 -0.38 -0.04 6.97 6.66 3n4fA1 HIS 390 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.64 3n4fA1 HIS 391 H 0.13 0.07 -0.01 -0.55 8.41 8.06 3n4fA1 HIS 391 HA 0.03 0.12 0.22 -0.75 4.63 4.24 3n4fA1 HIS 391 HB2 0.11 0.04 -0.02 -0.04 3.26 3.35 3n4fA1 HIS 391 HB3 0.05 0.03 0.05 -0.04 3.20 3.29 3n4fA1 HIS 391 HD2 0.03 0.02 0.03 -0.04 6.97 7.01 3n4fA1 HIS 391 HE1 0.28 -0.00 0.00 -0.04 7.75 7.98