============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. TYR 4 0.840 15.029 10.282 -33.885 -99.200 -91.000 PHE 6 1.000 11.968 19.054 -39.530 -99.200 -91.000 TYR 17 0.840 8.683 1.721 -45.732 -99.200 -91.000 PHE 20 1.000 6.127 8.339 -48.193 -99.200 -91.000 TYR 37 0.840 10.066 14.007 -36.746 -99.200 -91.000 PHE 43 1.000 1.096 8.303 -45.601 -99.200 -91.000 PHE 45 1.000 6.436 8.070 -41.948 -99.200 -91.000 PHE 47 1.000 11.527 8.708 -37.341 -99.200 -91.000 HIS 50 0.900 12.001 7.166 -23.950 -99.200 -91.000 PHE 58 1.000 7.170 -5.166 -31.471 -99.200 -91.000 HIS 68 0.900 -7.171 -2.158 -40.926 -99.200 -91.000 PHE 80 1.000 5.111 4.987 -45.304 -99.200 -91.000 TYR 88 0.840 15.753 3.567 -29.932 -99.200 -91.000 PHE 92 1.000 10.458 4.358 -40.127 -99.200 -91.000 PHE 95 1.000 1.512 4.789 -36.027 -99.200 -91.000 PHE 126 1.000 -12.611 3.392 -29.554 -99.200 -91.000 HIS 131 0.900 -13.135 -1.018 -22.171 -99.200 -91.000 PHE 138 1.000 -4.156 -8.450 -28.508 -99.200 -91.000 PHE 146 1.000 -2.913 -1.239 -10.619 -99.200 -91.000 PHE 176 1.000 -1.719 5.602 -1.704 -99.200 -91.000 TYR 177 0.840 3.386 2.415 -2.881 -99.200 -91.000 TYR 186 0.840 -7.382 -0.104 -5.418 -99.200 -91.000 PHE 187 1.000 -3.933 -5.292 -6.565 -99.200 -91.000 TYR 189 0.840 -7.802 -5.833 -13.734 -99.200 -91.000 TYR 190 0.840 -14.696 -10.999 -14.526 -99.200 -91.000 HIS 195 0.900 -6.318 5.306 -26.053 -99.200 -91.000 PHE 198 1.000 -11.339 6.556 -24.747 -99.200 -91.000 HIS 202 0.900 -3.957 10.917 -26.056 -99.200 -91.000 PHE 205 1.000 -16.845 17.097 -32.089 -99.200 -91.000 PHE 218 1.000 -5.890 2.939 -30.266 -99.200 -91.000 PHE 230 1.000 -15.771 3.423 -18.590 -99.200 -91.000 TYR 240 0.840 -14.011 14.634 -22.482 -99.200 -91.000 PHE 244 1.000 -18.889 13.679 -22.091 -99.200 -91.000 HIS 251 0.900 -25.407 7.114 -23.368 -99.200 -91.000 TYR 252 0.840 -18.157 -0.008 -20.676 -99.200 -91.000 HIS 254 0.900 -18.630 0.105 -14.579 -99.200 -91.000 TYR 264 0.840 -10.874 10.687 -10.285 -99.200 -91.000 TYR 270 0.840 0.575 4.614 -7.255 -99.200 -91.000 TRP 271 1.040 -0.180 12.902 -11.529 -99.200 -91.000 TRP6 271 1.020 0.579 11.470 -13.253 -99.200 -91.000 PHE 273 1.000 3.125 7.786 -3.202 -99.200 -91.000 TYR 278 0.840 5.429 7.118 -15.064 -99.200 -91.000 TYR 282 0.840 9.418 8.744 -19.421 -99.200 -91.000 TYR 284 0.840 10.108 14.475 -18.491 -99.200 -91.000 TRP 287 1.040 6.430 15.784 -14.741 -99.200 -91.000 TRP6 287 1.020 5.658 13.845 -15.852 -99.200 -91.000 TYR 288 0.840 12.941 13.114 -6.888 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n4tA1 MET 1 HA 0.19 0.09 0.36 -0.75 4.52 4.40 3n4tA1 MET 1 HB2 0.08 -0.07 0.13 -0.04 2.15 2.25 3n4tA1 MET 1 HB3 0.11 -0.00 -0.01 -0.04 2.03 2.09 3n4tA1 MET 1 HG2 0.10 0.00 0.10 -0.04 2.63 2.79 3n4tA1 MET 1 HG3 0.14 -0.01 0.06 -0.04 2.56 2.71 3n4tA1 MET 1 HE3 0.26 0.01 0.09 -0.04 2.10 2.42 3n4tA1 ARG 2 H 0.14 0.62 0.30 -0.55 8.46 8.97 3n4tA1 ARG 2 HA -0.03 0.02 0.58 -0.75 4.34 4.15 3n4tA1 ARG 2 HB2 0.11 -0.04 0.05 -0.04 1.90 1.97 3n4tA1 ARG 2 HB3 0.12 -0.00 0.06 -0.04 1.80 1.93 3n4tA1 ARG 2 HG2 -0.61 0.09 -0.05 -0.04 1.67 1.06 3n4tA1 ARG 2 HG3 -0.18 -0.05 0.10 -0.04 1.67 1.50 3n4tA1 ARG 2 HD2 0.00 -0.07 -0.03 -0.04 3.22 3.09 3n4tA1 ARG 2 HD3 0.24 0.06 -0.06 -0.04 3.22 3.42 3n4tA1 THR 3 H -0.19 0.14 0.22 -0.55 8.28 7.91 3n4tA1 THR 3 HA 0.00 0.20 0.73 -0.75 4.39 4.57 3n4tA1 THR 3 HB -0.02 0.12 -0.10 -0.04 4.32 4.28 3n4tA1 THR 3 HG23 -0.06 -0.02 -0.13 -0.04 1.22 0.96 3n4tA1 TYR 4 H 0.10 0.24 0.12 -0.55 8.29 8.20 3n4tA1 TYR 4 HA -0.06 0.13 0.92 -0.75 4.56 4.80 3n4tA1 TYR 4 HB2 -0.10 -0.02 -0.03 -0.04 3.06 2.87 3n4tA1 TYR 4 HB3 -0.29 -0.00 -0.04 -0.04 2.98 2.60 3n4tA1 TYR 4 HD2 0.04 -0.08 -0.15 -0.04 7.15 6.92 3n4tA1 TYR 4 HE2 0.23 0.08 -0.19 -0.04 6.85 6.93 3n4tA1 THR 5 H -0.02 0.11 0.14 -0.55 8.28 7.97 3n4tA1 THR 5 HA -0.13 0.23 0.78 -0.75 4.39 4.51 3n4tA1 THR 5 HB 0.01 -0.00 0.18 -0.04 4.32 4.47 3n4tA1 THR 5 HG23 -0.02 0.05 0.04 -0.04 1.22 1.26 3n4tA1 PHE 6 H -0.03 0.21 0.14 -0.55 8.34 8.11 3n4tA1 PHE 6 HA -0.11 0.13 0.42 -0.75 4.62 4.30 3n4tA1 PHE 6 HB2 -0.02 -0.01 0.11 -0.04 3.15 3.19 3n4tA1 PHE 6 HB3 -0.05 0.05 0.00 -0.04 3.06 3.03 3n4tA1 PHE 6 HD2 0.05 -0.02 -0.01 -0.04 7.28 7.26 3n4tA1 PHE 6 HE2 0.09 -0.02 -0.15 -0.04 7.38 7.26 3n4tA1 PHE 6 HZ 0.03 -0.05 0.02 -0.04 7.32 7.28 3n4tA1 ASP 7 H 0.07 0.06 -0.17 -0.55 8.40 7.82 3n4tA1 ASP 7 HA -0.00 0.13 0.39 -0.75 4.63 4.40 3n4tA1 ASP 7 HB2 0.02 -0.06 0.08 -0.04 2.71 2.70 3n4tA1 ASP 7 HB3 0.00 0.08 -0.04 -0.04 2.70 2.71 3n4tA1 GLN 8 H -0.03 0.02 -0.21 -0.55 8.47 7.70 3n4tA1 GLN 8 HA 0.00 0.08 0.38 -0.75 4.36 4.06 3n4tA1 GLN 8 HB2 0.01 -0.02 0.15 -0.04 2.15 2.26 3n4tA1 GLN 8 HB3 0.11 0.10 -0.01 -0.04 2.02 2.18 3n4tA1 GLN 8 HG2 0.03 0.08 0.04 -0.04 2.40 2.51 3n4tA1 GLN 8 HG3 0.01 -0.08 0.05 -0.04 2.39 2.33 3n4tA1 GLN 8 HE21 -0.04 0.05 0.04 -0.04 6.97 6.98 3n4tA1 GLN 8 HE22 -0.00 0.02 0.03 -0.04 7.69 7.69 3n4tA1 VAL 9 H -0.27 0.42 -0.29 -0.55 8.24 7.54 3n4tA1 VAL 9 HA -0.73 0.05 0.29 -0.75 4.13 2.98 3n4tA1 VAL 9 HB -0.47 0.13 0.10 -0.04 2.12 1.84 3n4tA1 VAL 9 HG13 -0.79 -0.01 -0.21 -0.04 0.97 -0.08 3n4tA1 VAL 9 HG23 -1.60 0.04 -0.08 -0.04 0.95 -0.73 3n4tA1 GLU 10 H -0.16 0.49 -0.14 -0.55 8.60 8.24 3n4tA1 GLU 10 HA -0.19 0.02 0.35 -0.75 4.29 3.72 3n4tA1 GLU 10 HB2 -0.07 0.04 0.14 -0.04 2.09 2.16 3n4tA1 GLU 10 HB3 -0.08 0.01 -0.01 -0.04 1.99 1.87 3n4tA1 GLU 10 HG2 -0.15 -0.04 -0.02 -0.04 2.34 2.09 3n4tA1 GLU 10 HG3 -0.09 0.12 0.02 -0.04 2.34 2.36 3n4tA1 LYS 11 H -0.05 0.69 -0.06 -0.55 8.42 8.45 3n4tA1 LYS 11 HA 0.00 0.02 0.43 -0.75 4.32 4.01 3n4tA1 LYS 11 HB2 -0.00 -0.04 0.07 -0.04 1.87 1.86 3n4tA1 LYS 11 HB3 0.01 0.08 0.13 -0.04 1.79 1.97 3n4tA1 LYS 11 HG2 0.02 -0.05 -0.04 -0.04 1.46 1.35 3n4tA1 LYS 11 HG3 0.04 0.02 -0.23 -0.04 1.46 1.25 3n4tA1 LYS 11 HD2 0.02 -0.00 0.09 -0.04 1.69 1.76 3n4tA1 LYS 11 HD3 0.01 -0.02 0.00 -0.04 1.68 1.64 3n4tA1 LYS 11 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 3n4tA1 LYS 11 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 3n4tA1 ALA 12 H 0.00 0.60 -0.26 -0.55 8.40 8.20 3n4tA1 ALA 12 HA 0.15 0.01 0.44 -0.75 4.34 4.19 3n4tA1 ALA 12 HB3 0.28 0.01 0.05 -0.04 1.41 1.71 3n4tA1 ILE 13 H -0.09 0.50 -0.13 -0.55 8.25 7.98 3n4tA1 ILE 13 HA -0.04 -0.02 0.30 -0.75 4.18 3.66 3n4tA1 ILE 13 HB -0.22 0.12 0.08 -0.04 1.89 1.83 3n4tA1 ILE 13 HG12 -0.97 -0.08 -0.09 -0.04 1.49 0.31 3n4tA1 ILE 13 HG13 -0.49 0.14 -0.01 -0.04 1.21 0.81 3n4tA1 ILE 13 HG23 -0.12 -0.00 -0.10 -0.04 0.93 0.67 3n4tA1 ILE 13 HD13 -1.15 -0.03 -0.13 -0.04 0.88 -0.47 3n4tA1 GLU 14 H 0.04 0.33 -0.50 -0.55 8.60 7.93 3n4tA1 GLU 14 HA 0.12 0.13 0.11 -0.75 4.29 3.89 3n4tA1 GLU 14 HB2 0.02 0.08 0.04 -0.04 2.09 2.19 3n4tA1 GLU 14 HB3 0.04 0.13 0.08 -0.04 1.99 2.20 3n4tA1 GLU 14 HG2 0.05 -0.02 -0.13 -0.04 2.34 2.20 3n4tA1 GLU 14 HG3 0.05 0.03 0.03 -0.04 2.34 2.41 3n4tA1 GLN 15 H 0.12 0.34 -0.31 -0.55 8.47 8.07 3n4tA1 GLN 15 HA 0.05 0.01 0.30 -0.75 4.36 3.97 3n4tA1 GLN 15 HB2 0.08 -0.01 0.13 -0.04 2.15 2.31 3n4tA1 GLN 15 HB3 0.13 0.13 0.15 -0.04 2.02 2.39 3n4tA1 GLN 15 HG2 0.03 0.02 -0.27 -0.04 2.40 2.13 3n4tA1 GLN 15 HG3 0.03 -0.03 0.03 -0.04 2.39 2.38 3n4tA1 GLN 15 HE21 0.03 -0.02 0.01 -0.04 6.97 6.95 3n4tA1 GLN 15 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 3n4tA1 LEU 16 H 0.12 0.16 -0.24 -0.55 8.37 7.87 3n4tA1 LEU 16 HA -0.14 0.18 0.86 -0.75 4.35 4.49 3n4tA1 LEU 16 HB2 -0.49 0.02 -0.02 -0.04 1.64 1.11 3n4tA1 LEU 16 HB3 -0.51 -0.01 0.12 -0.04 1.64 1.20 3n4tA1 LEU 16 HG -0.11 0.06 0.04 -0.04 1.64 1.59 3n4tA1 LEU 16 HD13 -0.06 0.00 -0.14 -0.04 0.93 0.69 3n4tA1 LEU 16 HD23 0.17 -0.06 0.04 -0.04 0.89 1.00 3n4tA1 TYR 17 H 0.19 0.25 -0.30 -0.55 8.29 7.88 3n4tA1 TYR 17 HA 0.13 0.15 0.92 -0.75 4.56 5.00 3n4tA1 TYR 17 HB2 0.22 0.20 0.19 -0.04 3.06 3.63 3n4tA1 TYR 17 HB3 0.28 -0.13 0.13 -0.04 2.98 3.23 3n4tA1 TYR 17 HD2 0.23 0.05 -0.00 -0.04 7.15 7.39 3n4tA1 TYR 17 HE2 0.13 0.02 -0.05 -0.04 6.85 6.91 3n4tA1 PRO 18 HA 0.10 0.05 0.38 -0.51 4.44 4.46 3n4tA1 PRO 18 HB2 0.06 -0.04 -0.06 -0.04 2.28 2.19 3n4tA1 PRO 18 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 3n4tA1 PRO 18 HG2 0.04 -0.04 -0.01 -0.04 2.03 1.98 3n4tA1 PRO 18 HG3 0.04 0.20 -0.01 -0.04 2.03 2.22 3n4tA1 PRO 18 HD2 0.09 -0.02 0.02 -0.04 3.68 3.73 3n4tA1 PRO 18 HD3 0.03 0.23 -0.59 -0.04 3.65 3.28 3n4tA1 ASP 19 H 0.17 0.09 -0.40 -0.55 8.40 7.71 3n4tA1 ASP 19 HA 0.09 0.17 0.64 -0.75 4.63 4.78 3n4tA1 ASP 19 HB2 0.10 -0.01 0.00 -0.04 2.71 2.77 3n4tA1 ASP 19 HB3 0.14 0.01 -0.06 -0.04 2.70 2.75 3n4tA1 PHE 20 H 0.32 0.42 -0.32 -0.55 8.34 8.21 3n4tA1 PHE 20 HA 0.11 0.04 0.59 -0.75 4.62 4.61 3n4tA1 PHE 20 HB2 0.25 -0.03 0.03 -0.04 3.15 3.36 3n4tA1 PHE 20 HB3 0.08 0.16 0.10 -0.04 3.06 3.36 3n4tA1 PHE 20 HD2 -0.07 0.01 -0.08 -0.04 7.28 7.10 3n4tA1 PHE 20 HE2 -0.05 -0.04 -0.10 -0.04 7.38 7.14 3n4tA1 PHE 20 HZ 0.29 -0.06 -0.12 -0.04 7.32 7.39 3n4tA1 THR 21 H -0.11 0.15 0.13 -0.55 8.28 7.91 3n4tA1 THR 21 HA -0.18 0.13 0.47 -0.75 4.39 4.05 3n4tA1 THR 21 HB -0.12 -0.05 0.08 -0.04 4.32 4.19 3n4tA1 THR 21 HG23 -0.08 -0.00 -0.16 -0.04 1.22 0.94 3n4tA1 ILE 22 H -0.24 0.23 0.12 -0.55 8.25 7.81 3n4tA1 ILE 22 HA -0.37 0.07 0.79 -0.75 4.18 3.92 3n4tA1 ILE 22 HB -0.18 0.02 0.12 -0.04 1.89 1.81 3n4tA1 ILE 22 HG12 -0.32 -0.04 -0.11 -0.04 1.49 0.98 3n4tA1 ILE 22 HG13 -0.41 0.14 -0.21 -0.04 1.21 0.69 3n4tA1 ILE 22 HG23 -0.14 -0.02 -0.25 -0.04 0.93 0.49 3n4tA1 ILE 22 HD13 -0.21 -0.00 -0.05 -0.04 0.88 0.58 3n4tA1 ASN 23 H -0.13 0.15 0.14 -0.55 8.53 8.15 3n4tA1 ASN 23 HA -0.08 0.18 0.72 -0.75 4.76 4.83 3n4tA1 ASN 23 HB2 -0.04 -0.05 0.11 -0.04 2.88 2.87 3n4tA1 ASN 23 HB3 -0.04 0.02 0.03 -0.04 2.79 2.75 3n4tA1 ASN 23 HD21 -0.03 0.02 -0.02 -0.04 7.03 6.96 3n4tA1 ASN 23 HD22 -0.02 -0.00 0.03 -0.04 7.74 7.71 3n4tA1 THR 24 H -0.05 0.04 0.17 -0.55 8.28 7.89 3n4tA1 THR 24 HA -0.07 0.23 0.76 -0.75 4.39 4.56 3n4tA1 THR 24 HB -0.03 0.06 -0.02 -0.04 4.32 4.29 3n4tA1 THR 24 HG23 -0.03 0.02 -0.22 -0.04 1.22 0.95 3n4tA1 ILE 25 H -0.12 0.29 0.14 -0.55 8.25 8.00 3n4tA1 ILE 25 HA 0.03 0.33 0.96 -0.75 4.18 4.75 3n4tA1 ILE 25 HB -0.06 0.00 -0.13 -0.04 1.89 1.67 3n4tA1 ILE 25 HG12 0.44 -0.03 -0.20 -0.04 1.49 1.66 3n4tA1 ILE 25 HG13 0.16 0.07 0.00 -0.04 1.21 1.40 3n4tA1 ILE 25 HG23 -0.27 -0.01 -0.00 -0.04 0.93 0.61 3n4tA1 ILE 25 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.77 3n4tA1 GLU 26 H 0.14 0.58 0.32 -0.55 8.60 9.10 3n4tA1 GLU 26 HA 0.06 0.13 0.73 -0.75 4.29 4.45 3n4tA1 GLU 26 HB2 0.06 0.06 0.05 -0.04 2.09 2.22 3n4tA1 GLU 26 HB3 -0.01 0.06 -0.02 -0.04 1.99 1.98 3n4tA1 GLU 26 HG2 0.06 0.07 -0.01 -0.04 2.34 2.42 3n4tA1 GLU 26 HG3 0.07 -0.02 -0.15 -0.04 2.34 2.20 3n4tA1 ILE 27 H 0.19 0.18 0.17 -0.55 8.25 8.24 3n4tA1 ILE 27 HA -0.16 0.20 1.07 -0.75 4.18 4.53 3n4tA1 ILE 27 HB 0.02 -0.02 0.19 -0.04 1.89 2.04 3n4tA1 ILE 27 HG12 -0.75 0.07 -0.01 -0.04 1.49 0.76 3n4tA1 ILE 27 HG13 -0.06 -0.09 -0.14 -0.04 1.21 0.88 3n4tA1 ILE 27 HG23 -0.15 0.04 -0.09 -0.04 0.93 0.68 3n4tA1 ILE 27 HD13 -0.21 0.01 0.01 -0.04 0.88 0.64 3n4tA1 SER 28 H -0.02 0.52 0.30 -0.55 8.46 8.71 3n4tA1 SER 28 HA 0.03 0.08 0.45 -0.75 4.49 4.30 3n4tA1 SER 28 HB2 0.09 -0.09 -0.06 -0.04 3.95 3.85 3n4tA1 SER 28 HB3 0.06 -0.00 -0.10 -0.04 3.93 3.85 3n4tA1 GLY 29 H -0.05 0.34 0.13 -0.55 8.43 8.31 3n4tA1 GLY 29 HA2 -0.00 0.08 0.40 -0.51 4.01 3.98 3n4tA1 GLY 29 HA3 0.02 0.09 0.32 -0.51 4.01 3.92 3n4tA1 GLU 30 H 0.01 0.30 0.19 -0.55 8.60 8.56 3n4tA1 GLU 30 HA 0.02 0.12 0.96 -0.75 4.29 4.63 3n4tA1 GLU 30 HB2 -0.02 -0.02 -0.02 -0.04 2.09 1.99 3n4tA1 GLU 30 HB3 -0.01 -0.03 0.08 -0.04 1.99 1.99 3n4tA1 GLU 30 HG2 0.02 0.06 -0.22 -0.04 2.34 2.16 3n4tA1 GLU 30 HG3 0.04 0.08 0.05 -0.04 2.34 2.47 3n4tA1 GLY 31 H 0.06 0.74 0.29 -0.55 8.43 8.97 3n4tA1 GLY 31 HA2 0.04 0.22 0.88 -0.51 4.01 4.65 3n4tA1 GLY 31 HA3 0.06 -0.08 0.37 -0.51 4.01 3.84 3n4tA1 ASN 32 H 0.03 0.13 0.14 -0.55 8.53 8.28 3n4tA1 ASN 32 HA 0.05 0.19 0.50 -0.75 4.76 4.74 3n4tA1 ASN 32 HB2 -0.15 -0.04 0.09 -0.04 2.88 2.74 3n4tA1 ASN 32 HB3 -0.72 0.05 0.04 -0.04 2.79 2.13 3n4tA1 ASN 32 HD21 0.21 0.02 -0.01 -0.04 7.03 7.21 3n4tA1 ASN 32 HD22 -0.04 0.01 0.01 -0.04 7.74 7.68 3n4tA1 ASP 33 H 0.09 -0.04 -0.09 -0.55 8.40 7.81 3n4tA1 ASP 33 HA 0.10 0.18 0.70 -0.75 4.63 4.85 3n4tA1 ASP 33 HB2 0.08 -0.03 0.04 -0.04 2.71 2.76 3n4tA1 ASP 33 HB3 0.05 0.00 0.01 -0.04 2.70 2.73 3n4tA1 CYS 34 H 0.07 0.00 -0.06 -0.55 8.50 7.96 3n4tA1 CYS 34 HA 0.10 0.27 0.99 -0.75 4.58 5.19 3n4tA1 CYS 34 HB2 0.10 -0.11 -0.14 -0.04 2.97 2.77 3n4tA1 CYS 34 HB3 0.16 0.12 -0.17 -0.04 2.97 3.04 3n4tA1 ILE 35 H 0.23 0.66 0.29 -0.55 8.25 8.88 3n4tA1 ILE 35 HA 0.04 0.10 1.01 -0.75 4.18 4.57 3n4tA1 ILE 35 HB 0.29 -0.02 0.13 -0.04 1.89 2.26 3n4tA1 ILE 35 HG12 0.08 0.02 0.02 -0.04 1.49 1.57 3n4tA1 ILE 35 HG13 0.20 0.01 -0.08 -0.04 1.21 1.30 3n4tA1 ILE 35 HG23 -0.31 0.00 -0.02 -0.04 0.93 0.57 3n4tA1 ILE 35 HD13 0.25 0.02 0.02 -0.04 0.88 1.13 3n4tA1 ALA 36 H -0.03 0.78 0.34 -0.55 8.40 8.95 3n4tA1 ALA 36 HA 0.25 0.30 1.07 -0.75 4.34 5.21 3n4tA1 ALA 36 HB3 0.10 -0.02 -0.07 -0.04 1.41 1.38 3n4tA1 TYR 37 H 0.48 0.83 0.38 -0.55 8.29 9.43 3n4tA1 TYR 37 HA 0.14 0.14 1.24 -0.75 4.56 5.32 3n4tA1 TYR 37 HB2 0.14 -0.02 0.14 -0.04 3.06 3.28 3n4tA1 TYR 37 HB3 0.09 0.02 0.01 -0.04 2.98 3.06 3n4tA1 TYR 37 HD2 0.14 0.09 -0.11 -0.04 7.15 7.23 3n4tA1 TYR 37 HE2 -0.33 0.01 -0.14 -0.04 6.85 6.34 3n4tA1 GLU 38 H 0.17 0.39 0.26 -0.55 8.60 8.88 3n4tA1 GLU 38 HA 0.25 0.37 1.00 -0.75 4.29 5.15 3n4tA1 GLU 38 HB2 0.12 -0.00 0.02 -0.04 2.09 2.19 3n4tA1 GLU 38 HB3 0.11 -0.06 0.07 -0.04 1.99 2.07 3n4tA1 GLU 38 HG2 0.10 -0.20 -0.24 -0.04 2.34 1.96 3n4tA1 GLU 38 HG3 0.13 0.14 -0.06 -0.04 2.34 2.52 3n4tA1 ILE 39 H 0.33 0.65 0.38 -0.55 8.25 9.06 3n4tA1 ILE 39 HA 0.10 0.39 1.23 -0.75 4.18 5.15 3n4tA1 ILE 39 HB 0.38 -0.01 0.10 -0.04 1.89 2.32 3n4tA1 ILE 39 HG12 0.00 0.04 -0.06 -0.04 1.49 1.43 3n4tA1 ILE 39 HG13 0.09 0.02 -0.32 -0.04 1.21 0.96 3n4tA1 ILE 39 HG23 0.09 0.01 -0.06 -0.04 0.93 0.93 3n4tA1 ILE 39 HD13 -0.65 0.00 -0.10 -0.04 0.88 0.09 3n4tA1 ASN 40 H 0.05 0.66 0.35 -0.55 8.53 9.04 3n4tA1 ASN 40 HA 0.03 -0.01 0.38 -0.75 4.76 4.40 3n4tA1 ASN 40 HB2 0.25 0.09 -0.15 -0.04 2.88 3.04 3n4tA1 ASN 40 HB3 0.09 0.08 0.21 -0.04 2.79 3.12 3n4tA1 ASN 40 HD21 -0.30 0.55 0.24 -0.04 7.03 7.48 3n4tA1 ASN 40 HD22 0.19 0.01 0.01 -0.04 7.74 7.92 3n4tA1 ARG 41 H 0.07 0.04 -0.62 -0.55 8.46 7.40 3n4tA1 ARG 41 HA 0.05 -0.02 0.13 -0.75 4.34 3.75 3n4tA1 ARG 41 HB2 0.01 0.20 0.10 -0.04 1.90 2.17 3n4tA1 ARG 41 HB3 0.01 0.00 0.15 -0.04 1.80 1.92 3n4tA1 ARG 41 HG2 0.02 -0.13 -0.33 -0.04 1.67 1.18 3n4tA1 ARG 41 HG3 0.01 0.03 -0.11 -0.04 1.67 1.56 3n4tA1 ARG 41 HD2 0.03 -0.02 -0.08 -0.04 3.22 3.11 3n4tA1 ARG 41 HD3 0.01 -0.01 -0.10 -0.04 3.22 3.08 3n4tA1 ASP 42 H 0.05 0.51 -0.14 -0.55 8.40 8.28 3n4tA1 ASP 42 HA -0.17 0.25 1.04 -0.75 4.63 4.99 3n4tA1 ASP 42 HB2 -0.31 -0.02 0.01 -0.04 2.71 2.36 3n4tA1 ASP 42 HB3 -0.90 -0.05 0.01 -0.04 2.70 1.71 3n4tA1 PHE 43 H 0.21 0.35 0.30 -0.55 8.34 8.65 3n4tA1 PHE 43 HA 0.16 0.25 1.12 -0.75 4.62 5.41 3n4tA1 PHE 43 HB2 0.44 -0.10 0.01 -0.04 3.15 3.46 3n4tA1 PHE 43 HB3 0.09 0.04 -0.09 -0.04 3.06 3.07 3n4tA1 PHE 43 HD2 0.30 0.00 -0.22 -0.04 7.28 7.32 3n4tA1 PHE 43 HE2 0.28 0.01 -0.09 -0.04 7.38 7.54 3n4tA1 PHE 43 HZ 0.16 0.02 -0.07 -0.04 7.32 7.39 3n4tA1 ILE 44 H 0.32 0.83 0.21 -0.55 8.25 9.07 3n4tA1 ILE 44 HA 0.33 0.22 1.00 -0.75 4.18 4.97 3n4tA1 ILE 44 HB 0.26 0.00 0.08 -0.04 1.89 2.19 3n4tA1 ILE 44 HG12 0.17 -0.01 -0.28 -0.04 1.49 1.33 3n4tA1 ILE 44 HG13 0.12 0.01 -0.09 -0.04 1.21 1.21 3n4tA1 ILE 44 HG23 0.20 -0.02 -0.21 -0.04 0.93 0.86 3n4tA1 ILE 44 HD13 0.15 0.03 -0.15 -0.04 0.88 0.86 3n4tA1 PHE 45 H 0.54 0.82 0.30 -0.55 8.34 9.44 3n4tA1 PHE 45 HA 0.20 0.27 1.10 -0.75 4.62 5.44 3n4tA1 PHE 45 HB2 0.23 0.04 0.18 -0.04 3.15 3.55 3n4tA1 PHE 45 HB3 0.28 0.02 -0.07 -0.04 3.06 3.25 3n4tA1 PHE 45 HD2 -0.14 0.01 -0.22 -0.04 7.28 6.90 3n4tA1 PHE 45 HE2 -0.53 0.01 -0.14 -0.04 7.38 6.69 3n4tA1 PHE 45 HZ -2.86 0.06 -0.11 -0.04 7.32 4.37 3n4tA1 LYS 46 H 0.33 0.61 0.34 -0.55 8.42 9.14 3n4tA1 LYS 46 HA 0.38 0.24 1.05 -0.75 4.32 5.23 3n4tA1 LYS 46 HB2 0.35 0.00 0.10 -0.04 1.87 2.29 3n4tA1 LYS 46 HB3 0.22 -0.02 -0.10 -0.04 1.79 1.86 3n4tA1 LYS 46 HG2 0.20 -0.02 -0.18 -0.04 1.46 1.42 3n4tA1 LYS 46 HG3 0.35 0.04 -0.15 -0.04 1.46 1.66 3n4tA1 LYS 46 HD2 0.11 0.02 -0.08 -0.04 1.69 1.71 3n4tA1 LYS 46 HD3 0.09 -0.04 -0.13 -0.04 1.68 1.56 3n4tA1 LYS 46 HE2 -0.01 0.01 -0.12 -0.04 2.99 2.83 3n4tA1 LYS 46 HE3 -0.37 0.04 -0.07 -0.04 2.99 2.55 3n4tA1 PHE 47 H 0.49 0.70 0.34 -0.55 8.34 9.32 3n4tA1 PHE 47 HA 0.11 0.26 0.93 -0.75 4.62 5.16 3n4tA1 PHE 47 HB2 -0.09 -0.06 0.12 -0.04 3.15 3.08 3n4tA1 PHE 47 HB3 -0.68 0.11 -0.02 -0.04 3.06 2.43 3n4tA1 PHE 47 HD2 -0.31 0.02 -0.21 -0.04 7.28 6.75 3n4tA1 PHE 47 HE2 -0.20 -0.03 -0.11 -0.04 7.38 6.99 3n4tA1 PHE 47 HZ -0.62 0.06 -0.06 -0.04 7.32 6.66 3n4tA1 PRO 48 HA 0.05 0.15 0.48 -0.51 4.44 4.61 3n4tA1 PRO 48 HB2 -0.24 -0.06 -0.06 -0.04 2.28 1.88 3n4tA1 PRO 48 HB3 -0.13 -0.06 -0.23 -0.04 2.02 1.55 3n4tA1 PRO 48 HG2 0.05 0.17 0.07 -0.04 2.03 2.29 3n4tA1 PRO 48 HG3 0.04 0.01 -0.08 -0.04 2.03 1.95 3n4tA1 PRO 48 HD2 0.31 0.17 0.19 -0.04 3.68 4.30 3n4tA1 PRO 48 HD3 0.05 0.18 0.08 -0.04 3.65 3.91 3n4tA1 LYS 49 H -0.22 0.69 0.38 -0.55 8.42 8.72 3n4tA1 LYS 49 HA 0.21 0.21 0.75 -0.75 4.32 4.74 3n4tA1 LYS 49 HB2 -0.06 0.05 0.03 -0.04 1.87 1.85 3n4tA1 LYS 49 HB3 0.14 0.06 0.16 -0.04 1.79 2.10 3n4tA1 LYS 49 HG2 0.20 -0.00 -0.20 -0.04 1.46 1.42 3n4tA1 LYS 49 HG3 0.06 -0.05 -0.45 -0.04 1.46 0.98 3n4tA1 LYS 49 HD2 0.13 0.08 -0.07 -0.04 1.69 1.78 3n4tA1 LYS 49 HD3 0.11 -0.10 -0.26 -0.04 1.68 1.40 3n4tA1 LYS 49 HE2 0.11 -0.08 -0.48 -0.04 2.99 2.50 3n4tA1 LYS 49 HE3 0.19 0.03 -0.08 -0.04 2.99 3.09 3n4tA1 HIS 50 H -0.30 0.18 -0.04 -0.55 8.41 7.71 3n4tA1 HIS 50 HA 0.13 0.13 0.50 -0.75 4.63 4.63 3n4tA1 HIS 50 HB2 -0.00 -0.11 0.12 -0.04 3.26 3.23 3n4tA1 HIS 50 HB3 0.05 0.34 0.19 -0.04 3.20 3.74 3n4tA1 HIS 50 HD2 0.13 0.18 -0.09 -0.04 6.97 7.14 3n4tA1 HIS 50 HE1 0.20 -0.03 -0.07 -0.04 7.75 7.80 3n4tA1 SER 51 H 0.14 0.26 0.15 -0.55 8.46 8.46 3n4tA1 SER 51 HA -0.28 0.06 0.25 -0.75 4.49 3.77 3n4tA1 SER 51 HB2 0.04 0.01 0.10 -0.04 3.95 4.06 3n4tA1 SER 51 HB3 0.06 0.16 0.03 -0.04 3.93 4.14 3n4tA1 ARG 52 H 0.09 0.16 -0.09 -0.55 8.46 8.06 3n4tA1 ARG 52 HA 0.04 0.09 0.39 -0.75 4.34 4.12 3n4tA1 ARG 52 HB2 -0.01 0.04 0.09 -0.04 1.90 1.97 3n4tA1 ARG 52 HB3 0.05 0.02 0.01 -0.04 1.80 1.84 3n4tA1 ARG 52 HG2 0.11 0.00 -0.14 -0.04 1.67 1.61 3n4tA1 ARG 52 HG3 0.06 0.00 0.07 -0.04 1.67 1.77 3n4tA1 ARG 52 HD2 0.06 0.03 -0.02 -0.04 3.22 3.25 3n4tA1 ARG 52 HD3 -0.03 0.01 -0.00 -0.04 3.22 3.15 3n4tA1 GLY 53 H 0.35 0.17 -0.31 -0.55 8.43 8.09 3n4tA1 GLY 53 HA2 0.10 0.02 0.48 -0.51 4.01 4.10 3n4tA1 GLY 53 HA3 -0.21 0.12 0.39 -0.51 4.01 3.80 3n4tA1 SER 54 H -0.23 0.47 -0.04 -0.55 8.46 8.11 3n4tA1 SER 54 HA -0.06 0.09 0.48 -0.75 4.49 4.24 3n4tA1 SER 54 HB2 -0.73 0.01 0.09 -0.04 3.95 3.27 3n4tA1 SER 54 HB3 -0.22 0.12 0.22 -0.04 3.93 4.01 3n4tA1 THR 55 H -0.01 0.47 -0.12 -0.55 8.28 8.07 3n4tA1 THR 55 HA 0.04 0.01 0.55 -0.75 4.39 4.24 3n4tA1 THR 55 HB 0.04 0.12 0.19 -0.04 4.32 4.64 3n4tA1 THR 55 HG23 0.05 0.00 -0.07 -0.04 1.22 1.16 3n4tA1 ASN 56 H 0.08 0.45 -0.07 -0.55 8.53 8.44 3n4tA1 ASN 56 HA 0.11 0.10 0.56 -0.75 4.76 4.79 3n4tA1 ASN 56 HB2 0.09 -0.02 0.18 -0.04 2.88 3.09 3n4tA1 ASN 56 HB3 0.09 0.08 0.08 -0.04 2.79 3.00 3n4tA1 ASN 56 HD21 0.14 -0.04 -0.04 -0.04 7.03 7.05 3n4tA1 ASN 56 HD22 0.15 -0.12 -0.03 -0.04 7.74 7.69 3n4tA1 LEU 57 H 0.09 0.54 -0.13 -0.55 8.37 8.32 3n4tA1 LEU 57 HA 0.14 -0.04 0.46 -0.75 4.35 4.15 3n4tA1 LEU 57 HB2 0.09 0.00 0.02 -0.04 1.64 1.71 3n4tA1 LEU 57 HB3 0.09 0.18 0.07 -0.04 1.64 1.94 3n4tA1 LEU 57 HG 0.10 0.01 -0.27 -0.04 1.64 1.43 3n4tA1 LEU 57 HD13 0.30 -0.04 -0.03 -0.04 0.93 1.13 3n4tA1 LEU 57 HD23 0.07 0.00 -0.21 -0.04 0.89 0.71 3n4tA1 PHE 58 H 0.23 0.50 -0.24 -0.55 8.34 8.27 3n4tA1 PHE 58 HA 0.02 0.02 0.33 -0.75 4.62 4.23 3n4tA1 PHE 58 HB2 0.01 0.00 0.04 -0.04 3.15 3.17 3n4tA1 PHE 58 HB3 0.03 0.19 0.21 -0.04 3.06 3.45 3n4tA1 PHE 58 HD2 0.02 0.06 -0.14 -0.04 7.28 7.18 3n4tA1 PHE 58 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 3n4tA1 PHE 58 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 3n4tA1 ASN 59 H 0.26 0.58 -0.07 -0.55 8.53 8.76 3n4tA1 ASN 59 HA 0.09 -0.02 0.45 -0.75 4.76 4.52 3n4tA1 ASN 59 HB2 0.14 0.12 0.15 -0.04 2.88 3.24 3n4tA1 ASN 59 HB3 0.11 0.05 -0.05 -0.04 2.79 2.86 3n4tA1 ASN 59 HD21 0.14 -0.05 -0.05 -0.04 7.03 7.02 3n4tA1 ASN 59 HD22 0.12 0.07 -0.03 -0.04 7.74 7.86 3n4tA1 GLU 60 H 0.10 0.57 -0.26 -0.55 8.60 8.46 3n4tA1 GLU 60 HA 0.10 0.08 0.33 -0.75 4.29 4.05 3n4tA1 GLU 60 HB2 0.08 -0.03 -0.12 -0.04 2.09 1.99 3n4tA1 GLU 60 HB3 0.15 0.13 0.14 -0.04 1.99 2.37 3n4tA1 GLU 60 HG2 0.14 0.07 -0.29 -0.04 2.34 2.22 3n4tA1 GLU 60 HG3 0.08 -0.08 -0.12 -0.04 2.34 2.17 3n4tA1 VAL 61 H 0.05 0.68 -0.16 -0.55 8.24 8.27 3n4tA1 VAL 61 HA 0.10 -0.05 0.33 -0.75 4.13 3.76 3n4tA1 VAL 61 HB -0.15 0.16 0.18 -0.04 2.12 2.28 3n4tA1 VAL 61 HG13 -0.18 -0.01 -0.15 -0.04 0.97 0.59 3n4tA1 VAL 61 HG23 -0.06 -0.00 -0.00 -0.04 0.95 0.84 3n4tA1 ASN 62 H -0.22 0.69 -0.03 -0.55 8.53 8.42 3n4tA1 ASN 62 HA -0.16 -0.00 0.40 -0.75 4.76 4.25 3n4tA1 ASN 62 HB2 -0.45 0.03 0.10 -0.04 2.88 2.51 3n4tA1 ASN 62 HB3 -0.08 0.07 0.15 -0.04 2.79 2.89 3n4tA1 ASN 62 HD21 -0.04 -0.02 -0.01 -0.04 7.03 6.92 3n4tA1 ASN 62 HD22 -0.19 0.00 0.01 -0.04 7.74 7.53 3n4tA1 ILE 63 H 0.04 0.70 -0.18 -0.55 8.25 8.25 3n4tA1 ILE 63 HA 0.21 0.00 0.40 -0.75 4.18 4.04 3n4tA1 ILE 63 HB 0.08 0.13 0.14 -0.04 1.89 2.20 3n4tA1 ILE 63 HG12 0.15 -0.06 -0.06 -0.04 1.49 1.47 3n4tA1 ILE 63 HG13 0.17 -0.06 -0.02 -0.04 1.21 1.27 3n4tA1 ILE 63 HG23 0.10 -0.02 -0.19 -0.04 0.93 0.78 3n4tA1 ILE 63 HD13 0.06 -0.01 -0.19 -0.04 0.88 0.69 3n4tA1 LEU 64 H -0.01 0.68 -0.03 -0.55 8.37 8.47 3n4tA1 LEU 64 HA -0.15 0.01 0.38 -0.75 4.35 3.83 3n4tA1 LEU 64 HB2 0.04 0.08 0.12 -0.04 1.64 1.84 3n4tA1 LEU 64 HB3 -0.01 0.02 0.00 -0.04 1.64 1.61 3n4tA1 LEU 64 HG -0.16 0.07 0.04 -0.04 1.64 1.56 3n4tA1 LEU 64 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.77 3n4tA1 LEU 64 HD23 -0.83 0.00 -0.03 -0.04 0.89 -0.01 3n4tA1 LYS 65 H -0.03 0.54 -0.18 -0.55 8.42 8.20 3n4tA1 LYS 65 HA -0.05 -0.01 0.57 -0.75 4.32 4.08 3n4tA1 LYS 65 HB2 -0.07 0.13 0.14 -0.04 1.87 2.03 3n4tA1 LYS 65 HB3 -0.08 -0.05 0.03 -0.04 1.79 1.66 3n4tA1 LYS 65 HG2 -0.11 -0.09 0.07 -0.04 1.46 1.29 3n4tA1 LYS 65 HG3 -0.09 0.26 0.09 -0.04 1.46 1.68 3n4tA1 LYS 65 HD2 -0.11 -0.00 -0.02 -0.04 1.69 1.52 3n4tA1 LYS 65 HD3 -0.12 -0.02 -0.00 -0.04 1.68 1.50 3n4tA1 LYS 65 HE2 -0.14 -0.04 -0.08 -0.04 2.99 2.69 3n4tA1 LYS 65 HE3 -0.14 -0.00 -0.14 -0.04 2.99 2.66 3n4tA1 ARG 66 H -0.00 0.42 -0.15 -0.55 8.46 8.17 3n4tA1 ARG 66 HA -0.05 -0.00 0.35 -0.75 4.34 3.89 3n4tA1 ARG 66 HB2 -0.09 0.03 0.12 -0.04 1.90 1.93 3n4tA1 ARG 66 HB3 0.09 0.08 0.12 -0.04 1.80 2.05 3n4tA1 ARG 66 HG2 -0.31 -0.03 -0.07 -0.04 1.67 1.22 3n4tA1 ARG 66 HG3 -0.12 0.01 0.05 -0.04 1.67 1.56 3n4tA1 ARG 66 HD2 -0.69 -0.07 -0.08 -0.04 3.22 2.34 3n4tA1 ARG 66 HD3 -0.25 -0.02 -0.00 -0.04 3.22 2.92 3n4tA1 ILE 67 H 0.04 0.43 -0.23 -0.55 8.25 7.95 3n4tA1 ILE 67 HA 0.04 0.19 0.78 -0.75 4.18 4.44 3n4tA1 ILE 67 HB 0.03 -0.08 0.09 -0.04 1.89 1.88 3n4tA1 ILE 67 HG12 -0.04 0.24 -0.01 -0.04 1.49 1.64 3n4tA1 ILE 67 HG13 -0.06 -0.06 -0.22 -0.04 1.21 0.82 3n4tA1 ILE 67 HG23 0.15 0.01 -0.09 -0.04 0.93 0.95 3n4tA1 ILE 67 HD13 -0.07 -0.04 -0.13 -0.04 0.88 0.61 3n4tA1 HIS 68 H 0.10 0.30 -0.40 -0.55 8.41 7.87 3n4tA1 HIS 68 HA -0.02 -0.07 0.47 -0.75 4.63 4.26 3n4tA1 HIS 68 HB2 -0.03 0.12 0.26 -0.04 3.26 3.58 3n4tA1 HIS 68 HB3 -0.02 0.05 0.11 -0.04 3.20 3.30 3n4tA1 HIS 68 HD2 -0.01 0.02 0.08 -0.04 6.97 7.02 3n4tA1 HIS 68 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.65 3n4tA1 ASN 69 H -0.36 0.08 0.22 -0.55 8.53 7.93 3n4tA1 ASN 69 HA -0.18 -0.01 0.37 -0.75 4.76 4.18 3n4tA1 ASN 69 HB2 -0.18 0.09 -0.38 -0.04 2.88 2.37 3n4tA1 ASN 69 HB3 -0.10 -0.00 0.19 -0.04 2.79 2.84 3n4tA1 ASN 69 HD21 -0.06 -0.04 0.01 -0.04 7.03 6.90 3n4tA1 ASN 69 HD22 -0.05 0.01 0.02 -0.04 7.74 7.67 3n4tA1 LYS 70 H -0.04 0.45 -0.34 -0.55 8.42 7.94 3n4tA1 LYS 70 HA -0.02 0.15 0.91 -0.75 4.32 4.60 3n4tA1 LYS 70 HB2 -0.00 0.20 0.07 -0.04 1.87 2.09 3n4tA1 LYS 70 HB3 -0.01 -0.09 0.08 -0.04 1.79 1.73 3n4tA1 LYS 70 HG2 -0.00 -0.06 0.01 -0.04 1.46 1.36 3n4tA1 LYS 70 HG3 0.00 0.21 -0.15 -0.04 1.46 1.48 3n4tA1 LYS 70 HD2 0.03 0.03 0.07 -0.04 1.69 1.78 3n4tA1 LYS 70 HD3 0.02 -0.09 0.05 -0.04 1.68 1.62 3n4tA1 LYS 70 HE2 0.00 -0.06 0.04 -0.04 2.99 2.93 3n4tA1 LYS 70 HE3 0.01 0.13 0.07 -0.04 2.99 3.15 3n4tA1 LEU 71 H -0.01 0.04 -0.03 -0.55 8.37 7.82 3n4tA1 LEU 71 HA -0.04 0.27 0.89 -0.75 4.35 4.72 3n4tA1 LEU 71 HB2 0.12 0.03 0.04 -0.04 1.64 1.79 3n4tA1 LEU 71 HB3 0.08 -0.06 0.03 -0.04 1.64 1.65 3n4tA1 LEU 71 HG -0.03 -0.02 -0.27 -0.04 1.64 1.28 3n4tA1 LEU 71 HD13 0.07 -0.01 -0.07 -0.04 0.93 0.87 3n4tA1 LEU 71 HD23 -0.30 0.05 -0.14 -0.04 0.89 0.46 3n4tA1 PRO 72 HA 0.05 0.12 0.38 -0.51 4.44 4.49 3n4tA1 PRO 72 HB2 0.08 -0.01 0.04 -0.04 2.28 2.35 3n4tA1 PRO 72 HB3 0.04 0.03 0.03 -0.04 2.02 2.08 3n4tA1 PRO 72 HG2 0.23 -0.01 -0.13 -0.04 2.03 2.08 3n4tA1 PRO 72 HG3 0.05 0.10 -0.14 -0.04 2.03 2.00 3n4tA1 PRO 72 HD2 -0.03 0.07 0.18 -0.04 3.68 3.86 3n4tA1 PRO 72 HD3 -0.04 0.21 0.21 -0.04 3.65 3.98 3n4tA1 LEU 73 H 0.30 0.13 -0.36 -0.55 8.37 7.90 3n4tA1 LEU 73 HA 0.09 0.21 0.61 -0.75 4.35 4.51 3n4tA1 LEU 73 HB2 0.18 -0.06 -0.08 -0.04 1.64 1.64 3n4tA1 LEU 73 HB3 0.02 0.00 -0.14 -0.04 1.64 1.48 3n4tA1 LEU 73 HG 0.21 -0.03 -0.33 -0.04 1.64 1.46 3n4tA1 LEU 73 HD13 -0.10 -0.03 -0.16 -0.04 0.93 0.60 3n4tA1 LEU 73 HD23 0.05 0.02 -0.04 -0.04 0.89 0.88 3n4tA1 PRO 74 HA 0.05 0.03 0.48 -0.51 4.44 4.49 3n4tA1 PRO 74 HB2 0.04 0.05 0.06 -0.04 2.28 2.39 3n4tA1 PRO 74 HB3 0.04 0.00 0.08 -0.04 2.02 2.10 3n4tA1 PRO 74 HG2 0.01 0.16 0.06 -0.04 2.03 2.22 3n4tA1 PRO 74 HG3 0.02 0.01 0.04 -0.04 2.03 2.06 3n4tA1 PRO 74 HD2 0.03 0.01 -0.12 -0.04 3.68 3.56 3n4tA1 PRO 74 HD3 0.04 0.17 0.04 -0.04 3.65 3.86 3n4tA1 ILE 75 H 0.07 0.20 0.25 -0.55 8.25 8.21 3n4tA1 ILE 75 HA 0.15 0.30 0.75 -0.75 4.18 4.63 3n4tA1 ILE 75 HB -0.04 0.00 0.12 -0.04 1.89 1.93 3n4tA1 ILE 75 HG12 0.04 -0.08 0.09 -0.04 1.49 1.50 3n4tA1 ILE 75 HG13 0.01 0.12 -0.18 -0.04 1.21 1.12 3n4tA1 ILE 75 HG23 0.35 0.04 -0.11 -0.04 0.93 1.17 3n4tA1 ILE 75 HD13 -0.08 -0.01 -0.08 -0.04 0.88 0.66 3n4tA1 PRO 76 HA 0.11 0.05 0.40 -0.51 4.44 4.49 3n4tA1 PRO 76 HB2 0.05 -0.04 -0.03 -0.04 2.28 2.22 3n4tA1 PRO 76 HB3 0.11 0.14 0.11 -0.04 2.02 2.33 3n4tA1 PRO 76 HG2 -0.00 -0.18 0.12 -0.04 2.03 1.93 3n4tA1 PRO 76 HG3 0.07 0.05 0.08 -0.04 2.03 2.18 3n4tA1 PRO 76 HD2 0.04 0.04 0.21 -0.04 3.68 3.93 3n4tA1 PRO 76 HD3 0.18 0.53 0.38 -0.04 3.65 4.70 3n4tA1 GLU 77 H 0.15 0.08 0.28 -0.55 8.60 8.56 3n4tA1 GLU 77 HA 0.13 0.23 0.89 -0.75 4.29 4.79 3n4tA1 GLU 77 HB2 0.18 0.07 0.07 -0.04 2.09 2.37 3n4tA1 GLU 77 HB3 0.11 -0.09 0.13 -0.04 1.99 2.09 3n4tA1 GLU 77 HG2 -0.05 0.11 -0.15 -0.04 2.34 2.21 3n4tA1 GLU 77 HG3 -0.08 0.04 0.09 -0.04 2.34 2.34 3n4tA1 VAL 78 H -0.01 0.22 0.10 -0.55 8.24 7.99 3n4tA1 VAL 78 HA -0.17 0.06 0.66 -0.75 4.13 3.92 3n4tA1 VAL 78 HB -0.12 0.03 0.13 -0.04 2.12 2.12 3n4tA1 VAL 78 HG13 -0.26 0.01 -0.21 -0.04 0.97 0.47 3n4tA1 VAL 78 HG23 0.03 0.02 -0.03 -0.04 0.95 0.93 3n4tA1 VAL 79 H -0.27 0.60 0.48 -0.55 8.24 8.50 3n4tA1 VAL 79 HA -0.30 0.20 0.93 -0.75 4.13 4.20 3n4tA1 VAL 79 HB -0.28 -0.00 -0.02 -0.04 2.12 1.77 3n4tA1 VAL 79 HG13 -0.84 -0.01 -0.09 -0.04 0.97 -0.01 3n4tA1 VAL 79 HG23 0.03 0.01 -0.21 -0.04 0.95 0.74 3n4tA1 PHE 80 H -0.29 0.47 0.39 -0.55 8.34 8.36 3n4tA1 PHE 80 HA -0.34 0.26 0.92 -0.75 4.62 4.70 3n4tA1 PHE 80 HB2 -0.53 -0.19 0.09 -0.04 3.15 2.47 3n4tA1 PHE 80 HB3 -0.26 0.07 -0.03 -0.04 3.06 2.80 3n4tA1 PHE 80 HD2 -1.52 0.00 -0.07 -0.04 7.28 5.64 3n4tA1 PHE 80 HE2 -1.60 0.00 -0.11 -0.04 7.38 5.63 3n4tA1 PHE 80 HZ -2.03 -0.00 -0.10 -0.04 7.32 5.15 3n4tA1 THR 81 H 0.23 0.30 0.10 -0.55 8.28 8.36 3n4tA1 THR 81 HA -0.26 0.08 0.83 -0.75 4.39 4.29 3n4tA1 THR 81 HB -0.16 0.13 0.03 -0.04 4.32 4.28 3n4tA1 THR 81 HG23 -0.19 -0.01 -0.16 -0.04 1.22 0.82 3n4tA1 GLY 82 H -0.78 0.70 0.24 -0.55 8.43 8.04 3n4tA1 GLY 82 HA2 -0.76 0.09 0.51 -0.51 4.01 3.33 3n4tA1 GLY 82 HA3 -1.25 -0.09 0.31 -0.51 4.01 2.46 3n4tA1 MET 83 H -0.12 0.08 0.17 -0.55 8.47 8.05 3n4tA1 MET 83 HA -0.06 0.19 0.68 -0.75 4.52 4.58 3n4tA1 MET 83 HB2 -0.01 -0.07 0.14 -0.04 2.15 2.16 3n4tA1 MET 83 HB3 -0.01 0.14 0.09 -0.04 2.03 2.22 3n4tA1 MET 83 HG2 -0.04 0.04 0.05 -0.04 2.63 2.64 3n4tA1 MET 83 HG3 -0.05 -0.03 0.03 -0.04 2.56 2.47 3n4tA1 MET 83 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 3n4tA1 PRO 84 HA 0.05 0.05 0.24 -0.51 4.44 4.27 3n4tA1 PRO 84 HB2 0.01 -0.08 -0.06 -0.04 2.28 2.11 3n4tA1 PRO 84 HB3 0.01 0.09 0.08 -0.04 2.02 2.16 3n4tA1 PRO 84 HG2 0.02 -0.05 0.09 -0.04 2.03 2.05 3n4tA1 PRO 84 HG3 0.04 0.41 0.15 -0.04 2.03 2.59 3n4tA1 PRO 84 HD2 0.00 0.03 0.21 -0.04 3.68 3.88 3n4tA1 PRO 84 HD3 0.00 0.17 0.25 -0.04 3.65 4.03 3n4tA1 SER 85 H 0.08 0.67 0.11 -0.55 8.46 8.77 3n4tA1 SER 85 HA 0.01 0.06 0.33 -0.75 4.49 4.13 3n4tA1 SER 85 HB2 -0.02 -0.01 0.10 -0.04 3.95 3.99 3n4tA1 SER 85 HB3 0.01 0.11 -0.22 -0.04 3.93 3.78 3n4tA1 GLU 86 H -0.00 0.15 0.06 -0.55 8.60 8.26 3n4tA1 GLU 86 HA 0.01 0.06 0.34 -0.75 4.29 3.94 3n4tA1 GLU 86 HB2 -0.04 0.01 -0.18 -0.04 2.09 1.84 3n4tA1 GLU 86 HB3 0.02 -0.19 0.26 -0.04 1.99 2.04 3n4tA1 GLU 86 HG2 -0.00 0.02 0.05 -0.04 2.34 2.37 3n4tA1 GLU 86 HG3 -0.00 0.03 0.08 -0.04 2.34 2.41 3n4tA1 THR 87 H 0.09 0.07 0.24 -0.55 8.28 8.12 3n4tA1 THR 87 HA 0.07 0.15 0.46 -0.75 4.39 4.31 3n4tA1 THR 87 HB 0.11 -0.04 0.12 -0.04 4.32 4.47 3n4tA1 THR 87 HG23 0.06 0.01 0.03 -0.04 1.22 1.27 3n4tA1 TYR 88 H 0.29 0.51 0.04 -0.55 8.29 8.57 3n4tA1 TYR 88 HA 0.03 0.02 0.62 -0.75 4.56 4.47 3n4tA1 TYR 88 HB2 0.05 0.11 0.13 -0.04 3.06 3.30 3n4tA1 TYR 88 HB3 0.05 -0.00 -0.21 -0.04 2.98 2.77 3n4tA1 TYR 88 HD2 0.09 -0.03 -0.11 -0.04 7.15 7.05 3n4tA1 TYR 88 HE2 0.16 0.07 -0.08 -0.04 6.85 6.96 3n4tA1 GLN 89 H 0.01 0.17 0.09 -0.55 8.47 8.20 3n4tA1 GLN 89 HA -0.06 0.09 0.41 -0.75 4.36 4.04 3n4tA1 GLN 89 HB2 -0.11 -0.02 -0.01 -0.04 2.15 1.97 3n4tA1 GLN 89 HB3 -0.41 0.02 -0.01 -0.04 2.02 1.58 3n4tA1 GLN 89 HG2 -0.34 0.02 0.03 -0.04 2.40 2.07 3n4tA1 GLN 89 HG3 -0.18 0.03 0.02 -0.04 2.39 2.22 3n4tA1 GLN 89 HE21 -0.65 -0.01 -0.00 -0.04 6.97 6.27 3n4tA1 GLN 89 HE22 -0.57 0.01 0.01 -0.04 7.69 7.09 3n4tA1 MET 90 H 0.10 -0.00 -0.44 -0.55 8.47 7.58 3n4tA1 MET 90 HA 0.03 0.19 0.30 -0.75 4.52 4.29 3n4tA1 MET 90 HB2 0.23 0.09 -0.36 -0.04 2.15 2.06 3n4tA1 MET 90 HB3 0.10 -0.06 -0.06 -0.04 2.03 1.97 3n4tA1 MET 90 HG2 -0.12 -0.08 -0.22 -0.04 2.63 2.17 3n4tA1 MET 90 HG3 -0.10 0.27 0.04 -0.04 2.56 2.74 3n4tA1 MET 90 HE3 -0.08 0.03 0.00 -0.04 2.10 2.01 3n4tA1 SER 91 H -0.04 0.48 -0.17 -0.55 8.46 8.19 3n4tA1 SER 91 HA 0.27 -0.00 0.33 -0.75 4.49 4.33 3n4tA1 SER 91 HB2 0.19 -0.06 0.01 -0.04 3.95 4.05 3n4tA1 SER 91 HB3 0.10 0.05 0.03 -0.04 3.93 4.07 3n4tA1 PHE 92 H -0.36 0.21 -0.07 -0.55 8.34 7.57 3n4tA1 PHE 92 HA -0.36 0.24 0.36 -0.75 4.62 4.11 3n4tA1 PHE 92 HB2 -1.14 0.03 0.04 -0.04 3.15 2.04 3n4tA1 PHE 92 HB3 -1.67 0.17 0.07 -0.04 3.06 1.58 3n4tA1 PHE 92 HD2 -0.14 0.01 -0.44 -0.04 7.28 6.66 3n4tA1 PHE 92 HE2 0.13 0.06 -0.30 -0.04 7.38 7.24 3n4tA1 PHE 92 HZ 0.41 0.08 -0.18 -0.04 7.32 7.58 3n4tA1 ALA 93 H 0.06 0.52 0.28 -0.55 8.40 8.71 3n4tA1 ALA 93 HA -0.19 0.08 0.46 -0.75 4.34 3.94 3n4tA1 ALA 93 HB3 -0.32 0.03 0.06 -0.04 1.41 1.13 3n4tA1 GLY 94 H -0.39 0.64 0.24 -0.55 8.43 8.37 3n4tA1 GLY 94 HA2 -0.83 0.24 1.06 -0.51 4.01 3.97 3n4tA1 GLY 94 HA3 -1.54 -0.02 0.31 -0.51 4.01 2.25 3n4tA1 PHE 95 H 0.08 0.88 0.39 -0.55 8.34 9.14 3n4tA1 PHE 95 HA 0.01 0.21 1.06 -0.75 4.62 5.14 3n4tA1 PHE 95 HB2 0.07 -0.04 0.06 -0.04 3.15 3.19 3n4tA1 PHE 95 HB3 0.05 0.03 0.03 -0.04 3.06 3.14 3n4tA1 PHE 95 HD2 0.01 0.16 -0.11 -0.04 7.28 7.30 3n4tA1 PHE 95 HE2 0.01 0.00 -0.11 -0.04 7.38 7.24 3n4tA1 PHE 95 HZ 0.01 0.02 -0.10 -0.04 7.32 7.21 3n4tA1 THR 96 H 0.23 0.62 0.36 -0.55 8.28 8.94 3n4tA1 THR 96 HA 0.23 0.13 0.70 -0.75 4.39 4.70 3n4tA1 THR 96 HB 0.15 -0.20 0.32 -0.04 4.32 4.55 3n4tA1 THR 96 HG23 0.08 0.04 -0.24 -0.04 1.22 1.06 3n4tA1 LYS 97 H 0.01 0.65 0.30 -0.55 8.42 8.83 3n4tA1 LYS 97 HA 0.10 0.02 0.66 -0.75 4.32 4.34 3n4tA1 LYS 97 HB2 0.08 -0.14 -0.41 -0.04 1.87 1.36 3n4tA1 LYS 97 HB3 -0.01 0.10 -0.10 -0.04 1.79 1.74 3n4tA1 LYS 97 HG2 0.03 0.11 -0.45 -0.04 1.46 1.10 3n4tA1 LYS 97 HG3 0.06 -0.04 -0.15 -0.04 1.46 1.29 3n4tA1 LYS 97 HD2 0.06 -0.13 -0.27 -0.04 1.69 1.30 3n4tA1 LYS 97 HD3 0.02 0.18 -0.25 -0.04 1.68 1.58 3n4tA1 LYS 97 HE2 0.03 0.04 -0.15 -0.04 2.99 2.87 3n4tA1 LYS 97 HE3 0.04 -0.03 -0.11 -0.04 2.99 2.86 3n4tA1 ILE 98 H 0.06 0.11 0.04 -0.55 8.25 7.92 3n4tA1 ILE 98 HA 0.03 0.12 0.69 -0.75 4.18 4.27 3n4tA1 ILE 98 HB 0.05 -0.07 -0.07 -0.04 1.89 1.76 3n4tA1 ILE 98 HG12 0.05 0.02 -0.18 -0.04 1.49 1.34 3n4tA1 ILE 98 HG13 0.07 -0.03 -0.26 -0.04 1.21 0.96 3n4tA1 ILE 98 HG23 0.03 0.02 -0.20 -0.04 0.93 0.74 3n4tA1 ILE 98 HD13 0.07 0.04 -0.43 -0.04 0.88 0.51 3n4tA1 LYS 99 H 0.01 0.12 0.10 -0.55 8.42 8.09 3n4tA1 LYS 99 HA 0.01 0.13 0.59 -0.75 4.32 4.30 3n4tA1 LYS 99 HB2 -0.00 0.00 0.09 -0.04 1.87 1.92 3n4tA1 LYS 99 HB3 -0.00 -0.05 0.01 -0.04 1.79 1.70 3n4tA1 LYS 99 HG2 0.00 0.06 -0.04 -0.04 1.46 1.44 3n4tA1 LYS 99 HG3 -0.00 -0.02 0.00 -0.04 1.46 1.40 3n4tA1 LYS 99 HD2 0.00 -0.06 -0.00 -0.04 1.69 1.59 3n4tA1 LYS 99 HD3 0.01 0.07 -0.09 -0.04 1.68 1.62 3n4tA1 LYS 99 HE2 -0.00 0.08 -0.12 -0.04 2.99 2.91 3n4tA1 LYS 99 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3n4tA1 GLY 100 H 0.01 0.14 0.12 -0.55 8.43 8.16 3n4tA1 GLY 100 HA2 0.01 0.02 0.28 -0.51 4.01 3.81 3n4tA1 GLY 100 HA3 0.01 0.13 0.59 -0.51 4.01 4.24 3n4tA1 VAL 101 H 0.08 0.61 0.36 -0.55 8.24 8.74 3n4tA1 VAL 101 HA 0.03 0.24 0.89 -0.75 4.13 4.54 3n4tA1 VAL 101 HB 0.04 -0.05 -0.01 -0.04 2.12 2.06 3n4tA1 VAL 101 HG13 0.10 0.04 -0.06 -0.04 0.97 1.01 3n4tA1 VAL 101 HG23 0.02 0.02 0.07 -0.04 0.95 1.01 3n4tA1 PRO 102 HA -0.01 0.28 0.36 -0.51 4.44 4.55 3n4tA1 PRO 102 HB2 -0.05 -0.12 0.03 -0.04 2.28 2.10 3n4tA1 PRO 102 HB3 -0.07 0.05 0.02 -0.04 2.02 1.98 3n4tA1 PRO 102 HG2 -0.02 -0.01 0.09 -0.04 2.03 2.04 3n4tA1 PRO 102 HG3 -0.02 0.16 0.07 -0.04 2.03 2.19 3n4tA1 PRO 102 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 3n4tA1 PRO 102 HD3 0.01 0.20 0.18 -0.04 3.65 4.00 3n4tA1 LEU 103 H -0.02 0.81 0.32 -0.55 8.37 8.93 3n4tA1 LEU 103 HA -0.16 0.04 0.60 -0.75 4.35 4.08 3n4tA1 LEU 103 HB2 -0.01 -0.00 -0.05 -0.04 1.64 1.54 3n4tA1 LEU 103 HB3 0.00 -0.00 0.17 -0.04 1.64 1.77 3n4tA1 LEU 103 HG -0.21 -0.04 -0.10 -0.04 1.64 1.25 3n4tA1 LEU 103 HD13 -0.76 -0.01 -0.16 -0.04 0.93 -0.04 3n4tA1 LEU 103 HD23 -0.15 -0.01 -0.07 -0.04 0.89 0.62 3n4tA1 THR 104 H -0.09 0.50 -0.04 -0.55 8.28 8.11 3n4tA1 THR 104 HA -0.07 0.10 0.40 -0.75 4.39 4.07 3n4tA1 THR 104 HB -0.08 -0.05 0.09 -0.04 4.32 4.24 3n4tA1 THR 104 HG23 -0.06 -0.05 -0.02 -0.04 1.22 1.05 3n4tA1 PRO 105 HA -0.00 0.12 0.49 -0.51 4.44 4.53 3n4tA1 PRO 105 HB2 -0.04 -0.02 0.01 -0.04 2.28 2.20 3n4tA1 PRO 105 HB3 0.02 0.15 0.01 -0.04 2.02 2.16 3n4tA1 PRO 105 HG2 -0.08 0.08 -0.10 -0.04 2.03 1.89 3n4tA1 PRO 105 HG3 -0.09 -0.02 -0.15 -0.04 2.03 1.72 3n4tA1 PRO 105 HD2 -0.07 0.08 0.19 -0.04 3.68 3.84 3n4tA1 PRO 105 HD3 -0.10 0.16 0.18 -0.04 3.65 3.84 3n4tA1 LEU 106 H -0.06 0.16 -0.12 -0.55 8.37 7.80 3n4tA1 LEU 106 HA -0.06 0.09 0.32 -0.75 4.35 3.94 3n4tA1 LEU 106 HB2 -0.05 0.02 0.07 -0.04 1.64 1.64 3n4tA1 LEU 106 HB3 -0.06 -0.05 0.03 -0.04 1.64 1.51 3n4tA1 LEU 106 HG -0.05 0.04 -0.29 -0.04 1.64 1.30 3n4tA1 LEU 106 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 3n4tA1 LEU 106 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.78 3n4tA1 LEU 107 H -0.10 0.01 -0.37 -0.55 8.37 7.36 3n4tA1 LEU 107 HA -0.11 0.07 0.30 -0.75 4.35 3.86 3n4tA1 LEU 107 HB2 -0.10 -0.04 0.04 -0.04 1.64 1.50 3n4tA1 LEU 107 HB3 -0.19 0.09 0.03 -0.04 1.64 1.53 3n4tA1 LEU 107 HG -0.35 0.03 -0.23 -0.04 1.64 1.05 3n4tA1 LEU 107 HD13 -0.07 -0.00 -0.01 -0.04 0.93 0.81 3n4tA1 LEU 107 HD23 -0.09 0.00 -0.07 -0.04 0.89 0.69 3n4tA1 LEU 108 H -0.21 0.52 -0.31 -0.55 8.37 7.83 3n4tA1 LEU 108 HA -0.35 0.02 0.45 -0.75 4.35 3.72 3n4tA1 LEU 108 HB2 -0.49 0.04 0.01 -0.04 1.64 1.16 3n4tA1 LEU 108 HB3 -0.35 0.06 0.19 -0.04 1.64 1.49 3n4tA1 LEU 108 HG -0.55 0.01 -0.21 -0.04 1.64 0.84 3n4tA1 LEU 108 HD13 -0.40 -0.01 0.02 -0.04 0.93 0.50 3n4tA1 LEU 108 HD23 -2.08 -0.02 -0.03 -0.04 0.89 -1.28 3n4tA1 ASN 109 H -0.16 0.78 -0.02 -0.55 8.53 8.59 3n4tA1 ASN 109 HA -0.11 0.03 0.42 -0.75 4.76 4.34 3n4tA1 ASN 109 HB2 -0.08 0.05 0.08 -0.04 2.88 2.89 3n4tA1 ASN 109 HB3 -0.06 -0.04 0.09 -0.04 2.79 2.73 3n4tA1 ASN 109 HD21 -0.05 -0.04 -0.00 -0.04 7.03 6.89 3n4tA1 ASN 109 HD22 -0.05 -0.03 -0.05 -0.04 7.74 7.56 3n4tA1 ASN 110 H -0.11 0.22 -0.67 -0.55 8.53 7.43 3n4tA1 ASN 110 HA -0.05 0.08 0.64 -0.75 4.76 4.68 3n4tA1 ASN 110 HB2 -0.07 0.07 0.05 -0.04 2.88 2.89 3n4tA1 ASN 110 HB3 -0.04 -0.08 0.04 -0.04 2.79 2.67 3n4tA1 ASN 110 HD21 -0.04 -0.07 -0.08 -0.04 7.03 6.81 3n4tA1 ASN 110 HD22 -0.04 -0.04 -0.09 -0.04 7.74 7.53 3n4tA1 LEU 111 H -0.10 0.32 -0.33 -0.55 8.37 7.71 3n4tA1 LEU 111 HA -0.03 0.04 0.51 -0.75 4.35 4.12 3n4tA1 LEU 111 HB2 -0.13 0.28 0.20 -0.04 1.64 1.94 3n4tA1 LEU 111 HB3 -0.04 -0.08 -0.08 -0.04 1.64 1.39 3n4tA1 LEU 111 HG 0.04 -0.04 0.03 -0.04 1.64 1.62 3n4tA1 LEU 111 HD13 -0.08 0.05 -0.04 -0.04 0.93 0.81 3n4tA1 LEU 111 HD23 -0.19 -0.03 -0.16 -0.04 0.89 0.46 3n4tA1 PRO 112 HA -0.00 0.11 0.56 -0.51 4.44 4.60 3n4tA1 PRO 112 HB2 0.02 -0.16 0.08 -0.04 2.28 2.18 3n4tA1 PRO 112 HB3 0.01 0.05 0.15 -0.04 2.02 2.18 3n4tA1 PRO 112 HG2 0.02 0.06 0.11 -0.04 2.03 2.18 3n4tA1 PRO 112 HG3 0.01 0.10 0.12 -0.04 2.03 2.22 3n4tA1 PRO 112 HD2 0.03 0.06 0.24 -0.04 3.68 3.96 3n4tA1 PRO 112 HD3 0.01 0.24 0.24 -0.04 3.65 4.10 3n4tA1 LYS 113 H 0.00 0.18 0.18 -0.55 8.42 8.23 3n4tA1 LYS 113 HA 0.01 0.14 0.30 -0.75 4.32 4.02 3n4tA1 LYS 113 HB2 0.01 -0.01 0.19 -0.04 1.87 2.02 3n4tA1 LYS 113 HB3 0.02 0.02 -0.02 -0.04 1.79 1.76 3n4tA1 LYS 113 HG2 0.01 0.07 0.09 -0.04 1.46 1.58 3n4tA1 LYS 113 HG3 0.01 0.01 0.06 -0.04 1.46 1.50 3n4tA1 LYS 113 HD2 0.01 0.01 0.02 -0.04 1.69 1.70 3n4tA1 LYS 113 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 3n4tA1 LYS 113 HE2 0.03 -0.02 0.02 -0.04 2.99 2.99 3n4tA1 LYS 113 HE3 0.03 -0.04 0.12 -0.04 2.99 3.06 3n4tA1 GLN 114 H 0.02 0.07 -0.33 -0.55 8.47 7.68 3n4tA1 GLN 114 HA 0.03 0.11 0.48 -0.75 4.36 4.22 3n4tA1 GLN 114 HB2 0.02 -0.01 0.06 -0.04 2.15 2.18 3n4tA1 GLN 114 HB3 0.02 0.05 0.00 -0.04 2.02 2.05 3n4tA1 GLN 114 HG2 0.02 0.04 0.00 -0.04 2.40 2.42 3n4tA1 GLN 114 HG3 0.02 -0.00 0.04 -0.04 2.39 2.41 3n4tA1 GLN 114 HE21 0.03 0.03 0.01 -0.04 6.97 7.00 3n4tA1 GLN 114 HE22 0.03 -0.01 0.04 -0.04 7.69 7.71 3n4tA1 SER 115 H 0.03 0.34 -0.15 -0.55 8.46 8.13 3n4tA1 SER 115 HA 0.06 0.11 0.62 -0.75 4.49 4.52 3n4tA1 SER 115 HB2 0.04 0.10 0.11 -0.04 3.95 4.16 3n4tA1 SER 115 HB3 0.11 0.09 0.09 -0.04 3.93 4.17 3n4tA1 GLN 116 H 0.03 0.40 -0.22 -0.55 8.47 8.13 3n4tA1 GLN 116 HA 0.05 0.06 0.45 -0.75 4.36 4.17 3n4tA1 GLN 116 HB2 0.07 0.11 0.07 -0.04 2.15 2.36 3n4tA1 GLN 116 HB3 0.13 -0.06 -0.00 -0.04 2.02 2.04 3n4tA1 GLN 116 HG2 -0.06 0.07 -0.01 -0.04 2.40 2.36 3n4tA1 GLN 116 HG3 -0.00 0.14 -0.21 -0.04 2.39 2.28 3n4tA1 GLN 116 HE21 -0.03 -0.08 -0.01 -0.04 6.97 6.80 3n4tA1 GLN 116 HE22 -0.04 0.44 -0.13 -0.04 7.69 7.92 3n4tA1 ASN 117 H 0.06 0.33 -0.21 -0.55 8.53 8.16 3n4tA1 ASN 117 HA 0.05 0.01 0.40 -0.75 4.76 4.47 3n4tA1 ASN 117 HB2 0.04 0.15 0.15 -0.04 2.88 3.18 3n4tA1 ASN 117 HB3 0.06 -0.02 0.03 -0.04 2.79 2.83 3n4tA1 ASN 117 HD21 0.03 -0.05 -0.03 -0.04 7.03 6.95 3n4tA1 ASN 117 HD22 0.04 -0.06 0.03 -0.04 7.74 7.70 3n4tA1 GLN 118 H 0.04 0.38 -0.26 -0.55 8.47 8.08 3n4tA1 GLN 118 HA -0.03 0.02 0.50 -0.75 4.36 4.10 3n4tA1 GLN 118 HB2 0.02 0.08 0.19 -0.04 2.15 2.40 3n4tA1 GLN 118 HB3 0.05 0.17 0.21 -0.04 2.02 2.40 3n4tA1 GLN 118 HG2 0.02 0.05 0.05 -0.04 2.40 2.47 3n4tA1 GLN 118 HG3 0.02 -0.04 -0.04 -0.04 2.39 2.28 3n4tA1 GLN 118 HE21 -0.01 0.01 0.02 -0.04 6.97 6.96 3n4tA1 GLN 118 HE22 0.00 0.02 0.03 -0.04 7.69 7.70 3n4tA1 ALA 119 H 0.09 0.53 -0.18 -0.55 8.40 8.29 3n4tA1 ALA 119 HA 0.10 -0.02 0.47 -0.75 4.34 4.13 3n4tA1 ALA 119 HB3 0.15 0.04 0.10 -0.04 1.41 1.65 3n4tA1 ALA 120 H 0.03 0.48 -0.23 -0.55 8.40 8.13 3n4tA1 ALA 120 HA -0.22 -0.01 0.47 -0.75 4.34 3.83 3n4tA1 ALA 120 HB3 -0.36 0.02 0.04 -0.04 1.41 1.07 3n4tA1 LYS 121 H -0.23 0.59 -0.08 -0.55 8.42 8.15 3n4tA1 LYS 121 HA -0.51 0.00 0.44 -0.75 4.32 3.50 3n4tA1 LYS 121 HB2 -0.39 0.13 0.20 -0.04 1.87 1.77 3n4tA1 LYS 121 HB3 -0.14 0.08 0.17 -0.04 1.79 1.86 3n4tA1 LYS 121 HG2 -0.12 -0.01 -0.03 -0.04 1.46 1.25 3n4tA1 LYS 121 HG3 -0.47 -0.02 0.06 -0.04 1.46 1.00 3n4tA1 LYS 121 HD2 -0.10 -0.01 0.00 -0.04 1.69 1.54 3n4tA1 LYS 121 HD3 -0.06 0.00 0.01 -0.04 1.68 1.59 3n4tA1 LYS 121 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 3n4tA1 LYS 121 HE3 0.06 0.01 0.01 -0.04 2.99 3.03 3n4tA1 ASP 122 H -0.02 0.81 0.01 -0.55 8.40 8.65 3n4tA1 ASP 122 HA 0.05 0.02 0.36 -0.75 4.63 4.31 3n4tA1 ASP 122 HB2 0.06 0.00 0.15 -0.04 2.71 2.88 3n4tA1 ASP 122 HB3 0.06 -0.01 0.03 -0.04 2.70 2.74 3n4tA1 LEU 123 H 0.08 0.55 -0.27 -0.55 8.37 8.18 3n4tA1 LEU 123 HA 0.23 0.01 0.48 -0.75 4.35 4.32 3n4tA1 LEU 123 HB2 0.13 0.21 0.23 -0.04 1.64 2.18 3n4tA1 LEU 123 HB3 0.24 -0.06 -0.04 -0.04 1.64 1.74 3n4tA1 LEU 123 HG 0.28 -0.05 -0.02 -0.04 1.64 1.80 3n4tA1 LEU 123 HD13 0.09 -0.01 -0.02 -0.04 0.93 0.94 3n4tA1 LEU 123 HD23 0.26 0.02 -0.06 -0.04 0.89 1.07 3n4tA1 ALA 124 H 0.11 0.59 -0.09 -0.55 8.40 8.46 3n4tA1 ALA 124 HA 0.29 -0.05 0.34 -0.75 4.34 4.17 3n4tA1 ALA 124 HB3 0.23 0.03 0.09 -0.04 1.41 1.72 3n4tA1 ARG 125 H 0.11 0.63 -0.12 -0.55 8.46 8.52 3n4tA1 ARG 125 HA 0.07 0.02 0.35 -0.75 4.34 4.03 3n4tA1 ARG 125 HB2 0.05 0.04 0.07 -0.04 1.90 2.02 3n4tA1 ARG 125 HB3 0.09 0.08 0.07 -0.04 1.80 1.99 3n4tA1 ARG 125 HG2 0.04 -0.01 -0.13 -0.04 1.67 1.53 3n4tA1 ARG 125 HG3 0.03 -0.02 0.03 -0.04 1.67 1.67 3n4tA1 ARG 125 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 3n4tA1 ARG 125 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.16 3n4tA1 PHE 126 H 0.25 0.56 -0.21 -0.55 8.34 8.38 3n4tA1 PHE 126 HA 0.02 -0.00 0.46 -0.75 4.62 4.34 3n4tA1 PHE 126 HB2 0.08 0.04 0.08 -0.04 3.15 3.31 3n4tA1 PHE 126 HB3 0.09 0.09 0.19 -0.04 3.06 3.40 3n4tA1 PHE 126 HD2 -0.04 -0.02 -0.12 -0.04 7.28 7.05 3n4tA1 PHE 126 HE2 0.06 0.00 -0.09 -0.04 7.38 7.31 3n4tA1 PHE 126 HZ 0.45 0.01 -0.09 -0.04 7.32 7.64 3n4tA1 LEU 127 H 0.15 0.72 -0.05 -0.55 8.37 8.65 3n4tA1 LEU 127 HA -0.51 -0.06 0.35 -0.75 4.35 3.37 3n4tA1 LEU 127 HB2 0.03 0.13 0.15 -0.04 1.64 1.91 3n4tA1 LEU 127 HB3 -0.49 -0.08 0.00 -0.04 1.64 1.04 3n4tA1 LEU 127 HG -0.13 0.14 0.06 -0.04 1.64 1.67 3n4tA1 LEU 127 HD13 -0.39 -0.02 -0.12 -0.04 0.93 0.35 3n4tA1 LEU 127 HD23 -1.21 -0.03 0.01 -0.04 0.89 -0.38 3n4tA1 SER 128 H 0.11 0.78 -0.09 -0.55 8.46 8.72 3n4tA1 SER 128 HA 0.02 -0.02 0.41 -0.75 4.49 4.16 3n4tA1 SER 128 HB2 -0.19 -0.02 0.09 -0.04 3.95 3.79 3n4tA1 SER 128 HB3 0.01 0.07 0.15 -0.04 3.93 4.12 3n4tA1 GLU 129 H -0.10 0.60 -0.10 -0.55 8.60 8.46 3n4tA1 GLU 129 HA -0.07 0.02 0.52 -0.75 4.29 4.01 3n4tA1 GLU 129 HB2 -0.21 0.09 0.23 -0.04 2.09 2.16 3n4tA1 GLU 129 HB3 -0.11 0.03 0.07 -0.04 1.99 1.95 3n4tA1 GLU 129 HG2 -0.04 0.13 0.13 -0.04 2.34 2.52 3n4tA1 GLU 129 HG3 -0.03 -0.08 0.05 -0.04 2.34 2.24 3n4tA1 LEU 130 H -0.38 0.64 -0.02 -0.55 8.37 8.06 3n4tA1 LEU 130 HA -0.17 0.03 0.44 -0.75 4.35 3.89 3n4tA1 LEU 130 HB2 -0.68 -0.02 0.06 -0.04 1.64 0.96 3n4tA1 LEU 130 HB3 -0.52 0.04 0.16 -0.04 1.64 1.29 3n4tA1 LEU 130 HG -0.01 0.23 -0.31 -0.04 1.64 1.51 3n4tA1 LEU 130 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.82 3n4tA1 LEU 130 HD23 -0.04 -0.06 -0.10 -0.04 0.89 0.65 3n4tA1 HIS 131 H -0.16 0.63 -0.10 -0.55 8.41 8.24 3n4tA1 HIS 131 HA -0.00 0.16 0.44 -0.75 4.63 4.48 3n4tA1 HIS 131 HB2 0.12 0.09 0.10 -0.04 3.26 3.53 3n4tA1 HIS 131 HB3 0.10 -0.10 0.14 -0.04 3.20 3.31 3n4tA1 HIS 131 HD2 -0.06 0.38 0.04 -0.04 6.97 7.28 3n4tA1 HIS 131 HE1 -0.50 -0.07 0.01 -0.04 7.75 7.14 3n4tA1 SER 132 H 0.01 0.25 -0.84 -0.55 8.46 7.33 3n4tA1 SER 132 HA 0.03 0.08 0.80 -0.75 4.49 4.65 3n4tA1 SER 132 HB2 -0.02 0.13 0.20 -0.04 3.95 4.21 3n4tA1 SER 132 HB3 -0.01 -0.14 0.12 -0.04 3.93 3.85 3n4tA1 ILE 133 H 0.02 0.33 -0.13 -0.55 8.25 7.93 3n4tA1 ILE 133 HA 0.03 -0.02 0.48 -0.75 4.18 3.92 3n4tA1 ILE 133 HB 0.06 0.10 0.17 -0.04 1.89 2.18 3n4tA1 ILE 133 HG12 0.02 -0.03 0.07 -0.04 1.49 1.51 3n4tA1 ILE 133 HG13 -0.01 0.20 0.11 -0.04 1.21 1.46 3n4tA1 ILE 133 HG23 0.16 -0.04 -0.21 -0.04 0.93 0.80 3n4tA1 ILE 133 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.83 3n4tA1 ASN 134 H 0.05 0.11 0.23 -0.55 8.53 8.37 3n4tA1 ASN 134 HA 0.07 0.04 0.52 -0.75 4.76 4.64 3n4tA1 ASN 134 HB2 0.03 0.09 0.20 -0.04 2.88 3.16 3n4tA1 ASN 134 HB3 0.05 0.01 0.17 -0.04 2.79 2.97 3n4tA1 ASN 134 HD21 0.02 -0.02 0.03 -0.04 7.03 7.02 3n4tA1 ASN 134 HD22 0.02 0.05 0.06 -0.04 7.74 7.83 3n4tA1 ILE 135 H 0.11 0.14 0.23 -0.55 8.25 8.18 3n4tA1 ILE 135 HA 0.52 0.18 0.54 -0.75 4.18 4.66 3n4tA1 ILE 135 HB 0.09 0.15 0.08 -0.04 1.89 2.17 3n4tA1 ILE 135 HG12 -0.07 -0.04 -0.11 -0.04 1.49 1.23 3n4tA1 ILE 135 HG13 -0.03 -0.05 0.02 -0.04 1.21 1.12 3n4tA1 ILE 135 HG23 0.10 0.00 -0.13 -0.04 0.93 0.86 3n4tA1 ILE 135 HD13 -0.17 0.01 -0.09 -0.04 0.88 0.58 3n4tA1 SER 136 H 0.10 0.05 -0.07 -0.55 8.46 8.00 3n4tA1 SER 136 HA 0.09 0.07 0.36 -0.75 4.49 4.25 3n4tA1 SER 136 HB2 0.03 0.01 0.01 -0.04 3.95 3.96 3n4tA1 SER 136 HB3 0.03 0.03 0.02 -0.04 3.93 3.97 3n4tA1 GLY 137 H 0.02 0.10 -0.37 -0.55 8.43 7.63 3n4tA1 GLY 137 HA2 -0.04 0.05 0.35 -0.51 4.01 3.85 3n4tA1 GLY 137 HA3 -0.16 0.01 0.22 -0.51 4.01 3.58 3n4tA1 PHE 138 H 0.25 0.39 -0.28 -0.55 8.34 8.15 3n4tA1 PHE 138 HA 0.03 0.02 0.36 -0.75 4.62 4.28 3n4tA1 PHE 138 HB2 0.04 0.10 0.03 -0.04 3.15 3.28 3n4tA1 PHE 138 HB3 0.05 -0.03 0.00 -0.04 3.06 3.03 3n4tA1 PHE 138 HD2 0.03 0.02 0.02 -0.04 7.28 7.31 3n4tA1 PHE 138 HE2 0.02 0.08 -0.07 -0.04 7.38 7.37 3n4tA1 PHE 138 HZ 0.02 0.04 -0.09 -0.04 7.32 7.26 3n4tA1 LYS 139 H 0.18 0.06 0.14 -0.55 8.42 8.25 3n4tA1 LYS 139 HA 0.09 0.19 0.54 -0.75 4.32 4.38 3n4tA1 LYS 139 HB2 0.12 0.01 0.10 -0.04 1.87 2.06 3n4tA1 LYS 139 HB3 0.09 -0.15 0.12 -0.04 1.79 1.81 3n4tA1 LYS 139 HG2 0.06 0.06 0.04 -0.04 1.46 1.57 3n4tA1 LYS 139 HG3 0.07 0.08 0.05 -0.04 1.46 1.61 3n4tA1 LYS 139 HD2 0.09 0.00 0.02 -0.04 1.69 1.77 3n4tA1 LYS 139 HD3 0.06 -0.05 0.04 -0.04 1.68 1.69 3n4tA1 LYS 139 HE2 0.05 0.04 0.01 -0.04 2.99 3.05 3n4tA1 LYS 139 HE3 0.05 -0.01 0.01 -0.04 2.99 3.00 3n4tA1 SER 140 H 0.07 0.15 0.17 -0.55 8.46 8.31 3n4tA1 SER 140 HA 0.08 0.16 0.21 -0.75 4.49 4.19 3n4tA1 SER 140 HB2 0.05 0.04 0.11 -0.04 3.95 4.11 3n4tA1 SER 140 HB3 0.05 0.04 0.15 -0.04 3.93 4.12 3n4tA1 ASN 141 H 0.08 0.05 -0.22 -0.55 8.53 7.89 3n4tA1 ASN 141 HA 0.06 0.12 0.41 -0.75 4.76 4.59 3n4tA1 ASN 141 HB2 0.07 0.04 0.10 -0.04 2.88 3.04 3n4tA1 ASN 141 HB3 0.05 -0.02 0.07 -0.04 2.79 2.85 3n4tA1 ASN 141 HD21 0.15 0.01 -0.10 -0.04 7.03 7.05 3n4tA1 ASN 141 HD22 0.11 0.03 -0.13 -0.04 7.74 7.71 3n4tA1 LEU 142 H 0.09 0.34 -0.61 -0.55 8.37 7.65 3n4tA1 LEU 142 HA 0.07 0.19 0.77 -0.75 4.35 4.63 3n4tA1 LEU 142 HB2 0.10 0.20 -0.00 -0.04 1.64 1.89 3n4tA1 LEU 142 HB3 -0.02 -0.10 0.05 -0.04 1.64 1.52 3n4tA1 LEU 142 HG 0.09 0.08 -0.02 -0.04 1.64 1.75 3n4tA1 LEU 142 HD13 0.17 -0.04 -0.22 -0.04 0.93 0.80 3n4tA1 LEU 142 HD23 0.20 -0.01 -0.05 -0.04 0.89 0.98 3n4tA1 VAL 143 H 0.07 0.44 -0.13 -0.55 8.24 8.07 3n4tA1 VAL 143 HA 0.06 0.14 0.71 -0.75 4.13 4.28 3n4tA1 VAL 143 HB 0.06 0.09 0.22 -0.04 2.12 2.46 3n4tA1 VAL 143 HG13 0.07 -0.03 -0.20 -0.04 0.97 0.77 3n4tA1 VAL 143 HG23 0.06 -0.01 -0.01 -0.04 0.95 0.95 3n4tA1 LEU 144 H 0.08 0.58 0.28 -0.55 8.37 8.76 3n4tA1 LEU 144 HA 0.11 0.02 0.43 -0.75 4.35 4.16 3n4tA1 LEU 144 HB2 0.09 0.10 0.07 -0.04 1.64 1.86 3n4tA1 LEU 144 HB3 0.14 -0.09 0.18 -0.04 1.64 1.82 3n4tA1 LEU 144 HG 0.14 0.03 -0.04 -0.04 1.64 1.73 3n4tA1 LEU 144 HD13 0.10 0.00 -0.06 -0.04 0.93 0.93 3n4tA1 LEU 144 HD23 0.28 -0.03 -0.24 -0.04 0.89 0.86 3n4tA1 ASP 145 H 0.11 0.21 0.18 -0.55 8.40 8.35 3n4tA1 ASP 145 HA 0.15 0.18 0.82 -0.75 4.63 5.02 3n4tA1 ASP 145 HB2 0.06 0.17 0.11 -0.04 2.71 3.01 3n4tA1 ASP 145 HB3 0.06 -0.02 0.24 -0.04 2.70 2.93 3n4tA1 PHE 146 H 0.40 0.38 0.08 -0.55 8.34 8.65 3n4tA1 PHE 146 HA 0.14 0.04 0.22 -0.75 4.62 4.26 3n4tA1 PHE 146 HB2 0.27 0.08 0.13 -0.04 3.15 3.59 3n4tA1 PHE 146 HB3 0.46 0.05 0.09 -0.04 3.06 3.63 3n4tA1 PHE 146 HD2 0.02 0.06 -0.07 -0.04 7.28 7.25 3n4tA1 PHE 146 HE2 -0.19 0.00 -0.04 -0.04 7.38 7.11 3n4tA1 PHE 146 HZ -0.28 0.00 -0.05 -0.04 7.32 6.95 3n4tA1 ARG 147 H 0.24 0.17 -0.06 -0.55 8.46 8.26 3n4tA1 ARG 147 HA -0.41 0.09 0.42 -0.75 4.34 3.69 3n4tA1 ARG 147 HB2 -0.65 0.04 0.09 -0.04 1.90 1.34 3n4tA1 ARG 147 HB3 -0.22 -0.01 0.03 -0.04 1.80 1.56 3n4tA1 ARG 147 HG2 -0.33 -0.02 -0.10 -0.04 1.67 1.18 3n4tA1 ARG 147 HG3 -0.86 0.04 0.05 -0.04 1.67 0.86 3n4tA1 ARG 147 HD2 -0.33 -0.01 -0.00 -0.04 3.22 2.84 3n4tA1 ARG 147 HD3 -0.24 0.00 -0.03 -0.04 3.22 2.92 3n4tA1 GLU 148 H -0.01 0.18 -0.37 -0.55 8.60 7.85 3n4tA1 GLU 148 HA -0.07 0.06 0.45 -0.75 4.29 3.98 3n4tA1 GLU 148 HB2 -0.02 -0.02 0.07 -0.04 2.09 2.08 3n4tA1 GLU 148 HB3 0.02 0.16 0.12 -0.04 1.99 2.25 3n4tA1 GLU 148 HG2 0.00 0.03 0.00 -0.04 2.34 2.33 3n4tA1 GLU 148 HG3 -0.00 -0.01 -0.13 -0.04 2.34 2.15 3n4tA1 LYS 149 H 0.01 0.42 -0.07 -0.55 8.42 8.22 3n4tA1 LYS 149 HA 0.02 0.03 0.46 -0.75 4.32 4.07 3n4tA1 LYS 149 HB2 0.10 -0.01 0.05 -0.04 1.87 1.96 3n4tA1 LYS 149 HB3 0.10 0.07 0.06 -0.04 1.79 1.98 3n4tA1 LYS 149 HG2 0.16 -0.03 -0.03 -0.04 1.46 1.52 3n4tA1 LYS 149 HG3 -0.21 0.07 -0.25 -0.04 1.46 1.04 3n4tA1 LYS 149 HD2 0.08 -0.07 -0.10 -0.04 1.69 1.56 3n4tA1 LYS 149 HD3 0.16 0.02 -0.04 -0.04 1.68 1.77 3n4tA1 LYS 149 HE2 0.27 0.01 -0.06 -0.04 2.99 3.17 3n4tA1 LYS 149 HE3 0.00 0.00 -0.12 -0.04 2.99 2.83 3n4tA1 ILE 150 H -0.21 0.62 -0.11 -0.55 8.25 7.99 3n4tA1 ILE 150 HA -0.05 0.01 0.46 -0.75 4.18 3.85 3n4tA1 ILE 150 HB -0.15 0.11 0.11 -0.04 1.89 1.93 3n4tA1 ILE 150 HG12 -0.86 0.14 0.03 -0.04 1.49 0.76 3n4tA1 ILE 150 HG13 -0.52 -0.00 -0.06 -0.04 1.21 0.59 3n4tA1 ILE 150 HG23 -0.00 -0.01 -0.06 -0.04 0.93 0.81 3n4tA1 ILE 150 HD13 -0.72 -0.01 -0.04 -0.04 0.88 0.07 3n4tA1 ASN 151 H -0.09 0.48 -0.13 -0.55 8.53 8.24 3n4tA1 ASN 151 HA -0.08 0.01 0.43 -0.75 4.76 4.37 3n4tA1 ASN 151 HB2 -0.07 0.08 0.20 -0.04 2.88 3.05 3n4tA1 ASN 151 HB3 -0.06 -0.03 -0.00 -0.04 2.79 2.65 3n4tA1 ASN 151 HD21 -0.13 -0.03 -0.02 -0.04 7.03 6.81 3n4tA1 ASN 151 HD22 -0.12 0.04 -0.07 -0.04 7.74 7.55 3n4tA1 GLU 152 H -0.04 0.58 -0.19 -0.55 8.60 8.40 3n4tA1 GLU 152 HA -0.04 0.03 0.49 -0.75 4.29 4.02 3n4tA1 GLU 152 HB2 -0.01 0.19 0.16 -0.04 2.09 2.39 3n4tA1 GLU 152 HB3 0.00 0.01 0.02 -0.04 1.99 1.98 3n4tA1 GLU 152 HG2 0.00 -0.00 0.00 -0.04 2.34 2.30 3n4tA1 GLU 152 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 3n4tA1 ASP 153 H 0.00 0.65 -0.05 -0.55 8.40 8.45 3n4tA1 ASP 153 HA -0.00 -0.01 0.51 -0.75 4.63 4.38 3n4tA1 ASP 153 HB2 0.18 0.13 0.21 -0.04 2.71 3.19 3n4tA1 ASP 153 HB3 0.20 -0.07 -0.02 -0.04 2.70 2.77 3n4tA1 ASN 154 H -0.16 0.78 -0.10 -0.55 8.53 8.51 3n4tA1 ASN 154 HA -0.90 -0.04 0.42 -0.75 4.76 3.50 3n4tA1 ASN 154 HB2 -0.57 -0.01 0.08 -0.04 2.88 2.33 3n4tA1 ASN 154 HB3 -0.22 0.14 0.17 -0.04 2.79 2.84 3n4tA1 ASN 154 HD21 -0.13 -0.03 -0.10 -0.04 7.03 6.72 3n4tA1 ASN 154 HD22 -0.14 0.07 -0.07 -0.04 7.74 7.56 3n4tA1 LYS 155 H -0.13 0.53 -0.17 -0.55 8.42 8.10 3n4tA1 LYS 155 HA -0.10 0.01 0.47 -0.75 4.32 3.94 3n4tA1 LYS 155 HB2 -0.06 0.14 0.15 -0.04 1.87 2.06 3n4tA1 LYS 155 HB3 -0.05 -0.06 0.01 -0.04 1.79 1.66 3n4tA1 LYS 155 HG2 -0.06 -0.06 0.03 -0.04 1.46 1.34 3n4tA1 LYS 155 HG3 -0.08 0.12 0.09 -0.04 1.46 1.55 3n4tA1 LYS 155 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.60 3n4tA1 LYS 155 HD3 -0.04 -0.04 -0.00 -0.04 1.68 1.56 3n4tA1 LYS 155 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 3n4tA1 LYS 155 HE3 -0.05 0.01 -0.07 -0.04 2.99 2.83 3n4tA1 LYS 156 H -0.08 0.49 -0.19 -0.55 8.42 8.09 3n4tA1 LYS 156 HA -0.03 0.02 0.51 -0.75 4.32 4.06 3n4tA1 LYS 156 HB2 -0.03 0.09 0.22 -0.04 1.87 2.11 3n4tA1 LYS 156 HB3 -0.01 -0.07 0.04 -0.04 1.79 1.72 3n4tA1 LYS 156 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.38 3n4tA1 LYS 156 HG3 -0.03 0.26 0.10 -0.04 1.46 1.75 3n4tA1 LYS 156 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 3n4tA1 LYS 156 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.59 3n4tA1 LYS 156 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3n4tA1 LYS 156 HE3 -0.01 0.02 -0.07 -0.04 2.99 2.90 3n4tA1 ILE 157 H -0.11 0.78 0.02 -0.55 8.25 8.39 3n4tA1 ILE 157 HA 0.02 -0.02 0.44 -0.75 4.18 3.87 3n4tA1 ILE 157 HB -0.26 0.09 0.14 -0.04 1.89 1.83 3n4tA1 ILE 157 HG12 -0.03 0.19 0.06 -0.04 1.49 1.67 3n4tA1 ILE 157 HG13 0.01 -0.05 -0.04 -0.04 1.21 1.09 3n4tA1 ILE 157 HG23 0.08 -0.01 -0.14 -0.04 0.93 0.81 3n4tA1 ILE 157 HD13 0.20 -0.01 0.01 -0.04 0.88 1.03 3n4tA1 LYS 158 H -0.13 0.66 -0.09 -0.55 8.42 8.31 3n4tA1 LYS 158 HA -0.03 -0.02 0.24 -0.75 4.32 3.75 3n4tA1 LYS 158 HB2 -0.07 0.07 0.09 -0.04 1.87 1.92 3n4tA1 LYS 158 HB3 -0.05 -0.05 0.02 -0.04 1.79 1.68 3n4tA1 LYS 158 HG2 -0.17 0.33 0.10 -0.04 1.46 1.67 3n4tA1 LYS 158 HG3 -0.09 -0.06 -0.02 -0.04 1.46 1.25 3n4tA1 LYS 158 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 3n4tA1 LYS 158 HD3 -0.06 -0.04 -0.07 -0.04 1.68 1.47 3n4tA1 LYS 158 HE2 -0.03 -0.02 -0.06 -0.04 2.99 2.84 3n4tA1 LYS 158 HE3 -0.20 0.00 -0.05 -0.04 2.99 2.71 3n4tA1 LYS 159 H -0.03 0.40 -0.39 -0.55 8.42 7.85 3n4tA1 LYS 159 HA -0.01 0.04 0.57 -0.75 4.32 4.16 3n4tA1 LYS 159 HB2 -0.02 0.08 0.14 -0.04 1.87 2.03 3n4tA1 LYS 159 HB3 -0.01 0.05 0.17 -0.04 1.79 1.95 3n4tA1 LYS 159 HG2 -0.01 -0.02 -0.07 -0.04 1.46 1.32 3n4tA1 LYS 159 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 3n4tA1 LYS 159 HD2 -0.02 0.01 0.00 -0.04 1.69 1.65 3n4tA1 LYS 159 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 3n4tA1 LYS 159 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 3n4tA1 LYS 159 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3n4tA1 LEU 160 H 0.01 0.66 0.08 -0.55 8.37 8.58 3n4tA1 LEU 160 HA 0.04 -0.00 0.35 -0.75 4.35 3.99 3n4tA1 LEU 160 HB2 0.06 0.22 0.21 -0.04 1.64 2.08 3n4tA1 LEU 160 HB3 0.15 -0.06 -0.04 -0.04 1.64 1.65 3n4tA1 LEU 160 HG 0.12 -0.04 0.02 -0.04 1.64 1.71 3n4tA1 LEU 160 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 3n4tA1 LEU 160 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 3n4tA1 LEU 161 H 0.03 0.70 -0.19 -0.55 8.37 8.36 3n4tA1 LEU 161 HA 0.06 0.11 0.72 -0.75 4.35 4.48 3n4tA1 LEU 161 HB2 0.04 0.12 -0.03 -0.04 1.64 1.73 3n4tA1 LEU 161 HB3 0.03 -0.08 0.07 -0.04 1.64 1.61 3n4tA1 LEU 161 HG 0.05 0.05 -0.01 -0.04 1.64 1.68 3n4tA1 LEU 161 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.86 3n4tA1 LEU 161 HD23 -0.00 0.01 -0.20 -0.04 0.89 0.66 3n4tA1 SER 162 H 0.02 0.44 -0.34 -0.55 8.46 8.04 3n4tA1 SER 162 HA 0.01 0.03 0.35 -0.75 4.49 4.13 3n4tA1 SER 162 HB2 0.00 -0.08 0.07 -0.04 3.95 3.90 3n4tA1 SER 162 HB3 0.00 0.21 0.20 -0.04 3.93 4.30 3n4tA1 ARG 163 H 0.02 0.15 -0.19 -0.55 8.46 7.89 3n4tA1 ARG 163 HA 0.01 0.20 0.80 -0.75 4.34 4.60 3n4tA1 ARG 163 HB2 0.02 0.03 0.02 -0.04 1.90 1.94 3n4tA1 ARG 163 HB3 0.02 -0.01 0.08 -0.04 1.80 1.85 3n4tA1 ARG 163 HG2 0.01 0.02 -0.02 -0.04 1.67 1.63 3n4tA1 ARG 163 HG3 0.01 -0.02 -0.10 -0.04 1.67 1.52 3n4tA1 ARG 163 HD2 0.01 0.02 -0.00 -0.04 3.22 3.21 3n4tA1 ARG 163 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 3n4tA1 GLU 164 H 0.03 0.12 -0.31 -0.55 8.60 7.89 3n4tA1 GLU 164 HA 0.03 0.12 0.64 -0.75 4.29 4.33 3n4tA1 GLU 164 HB2 0.03 0.01 0.09 -0.04 2.09 2.18 3n4tA1 GLU 164 HB3 0.01 -0.02 0.05 -0.04 1.99 1.99 3n4tA1 GLU 164 HG2 0.08 -0.06 -0.05 -0.04 2.34 2.27 3n4tA1 GLU 164 HG3 0.14 0.05 0.02 -0.04 2.34 2.52 3n4tA1 LEU 165 H 0.02 0.31 -0.18 -0.55 8.37 7.97 3n4tA1 LEU 165 HA 0.00 0.14 0.88 -0.75 4.35 4.62 3n4tA1 LEU 165 HB2 0.02 0.22 0.04 -0.04 1.64 1.88 3n4tA1 LEU 165 HB3 0.02 -0.04 -0.15 -0.04 1.64 1.43 3n4tA1 LEU 165 HG 0.02 -0.13 -0.13 -0.04 1.64 1.36 3n4tA1 LEU 165 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.75 3n4tA1 LEU 165 HD23 0.05 -0.01 -0.18 -0.04 0.89 0.71 3n4tA1 LYS 166 H 0.01 0.11 0.16 -0.55 8.42 8.14 3n4tA1 LYS 166 HA 0.01 0.25 0.83 -0.75 4.32 4.65 3n4tA1 LYS 166 HB2 0.00 -0.01 0.14 -0.04 1.87 1.96 3n4tA1 LYS 166 HB3 0.01 -0.04 0.13 -0.04 1.79 1.84 3n4tA1 LYS 166 HG2 0.00 0.06 -0.04 -0.04 1.46 1.44 3n4tA1 LYS 166 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 3n4tA1 LYS 166 HD2 0.01 -0.04 0.06 -0.04 1.69 1.67 3n4tA1 LYS 166 HD3 0.01 0.07 0.10 -0.04 1.68 1.82 3n4tA1 LYS 166 HE2 0.01 0.06 -0.14 -0.04 2.99 2.87 3n4tA1 LYS 166 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.91 3n4tA1 GLY 167 H 0.01 0.17 0.15 -0.55 8.43 8.22 3n4tA1 GLY 167 HA2 0.01 0.08 0.33 -0.51 4.01 3.93 3n4tA1 GLY 167 HA3 0.01 0.07 0.35 -0.51 4.01 3.93 3n4tA1 PRO 168 HA 0.02 0.07 0.46 -0.51 4.44 4.48 3n4tA1 PRO 168 HB2 0.01 0.07 -0.03 -0.04 2.28 2.30 3n4tA1 PRO 168 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 3n4tA1 PRO 168 HG2 0.01 0.08 0.04 -0.04 2.03 2.11 3n4tA1 PRO 168 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 3n4tA1 PRO 168 HD2 0.01 0.04 -0.19 -0.04 3.68 3.50 3n4tA1 PRO 168 HD3 0.01 0.07 0.10 -0.04 3.65 3.79 3n4tA1 GLN 169 H 0.01 0.21 -0.15 -0.55 8.47 7.99 3n4tA1 GLN 169 HA 0.02 0.09 0.48 -0.75 4.36 4.20 3n4tA1 GLN 169 HB2 0.01 0.01 0.15 -0.04 2.15 2.28 3n4tA1 GLN 169 HB3 0.01 0.06 0.01 -0.04 2.02 2.06 3n4tA1 GLN 169 HG2 -0.00 0.10 0.03 -0.04 2.40 2.49 3n4tA1 GLN 169 HG3 0.00 -0.11 0.06 -0.04 2.39 2.31 3n4tA1 GLN 169 HE21 -0.02 0.02 0.13 -0.04 6.97 7.06 3n4tA1 GLN 169 HE22 -0.02 0.18 0.13 -0.04 7.69 7.94 3n4tA1 MET 170 H 0.03 0.52 -0.17 -0.55 8.47 8.30 3n4tA1 MET 170 HA 0.06 0.03 0.39 -0.75 4.52 4.24 3n4tA1 MET 170 HB2 0.02 0.07 -0.08 -0.04 2.15 2.13 3n4tA1 MET 170 HB3 0.02 0.08 -0.02 -0.04 2.03 2.08 3n4tA1 MET 170 HG2 0.01 0.05 -0.06 -0.04 2.63 2.59 3n4tA1 MET 170 HG3 0.02 -0.05 -0.17 -0.04 2.56 2.32 3n4tA1 MET 170 HE3 0.02 0.04 -0.17 -0.04 2.10 1.94 3n4tA1 LYS 171 H 0.03 0.46 -0.21 -0.55 8.42 8.15 3n4tA1 LYS 171 HA 0.04 0.01 0.47 -0.75 4.32 4.09 3n4tA1 LYS 171 HB2 0.03 0.10 0.14 -0.04 1.87 2.10 3n4tA1 LYS 171 HB3 0.03 0.09 0.08 -0.04 1.79 1.95 3n4tA1 LYS 171 HG2 0.03 -0.07 0.06 -0.04 1.46 1.45 3n4tA1 LYS 171 HG3 0.02 -0.01 0.03 -0.04 1.46 1.46 3n4tA1 LYS 171 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 3n4tA1 LYS 171 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 3n4tA1 LYS 171 HE2 0.03 0.08 -0.10 -0.04 2.99 2.96 3n4tA1 LYS 171 HE3 0.04 -0.05 -0.17 -0.04 2.99 2.77 3n4tA1 LYS 172 H 0.05 0.47 -0.19 -0.55 8.42 8.20 3n4tA1 LYS 172 HA 0.07 0.01 0.43 -0.75 4.32 4.08 3n4tA1 LYS 172 HB2 0.05 0.14 0.17 -0.04 1.87 2.19 3n4tA1 LYS 172 HB3 0.05 -0.02 0.03 -0.04 1.79 1.81 3n4tA1 LYS 172 HG2 0.03 0.15 0.08 -0.04 1.46 1.67 3n4tA1 LYS 172 HG3 0.02 -0.00 0.03 -0.04 1.46 1.47 3n4tA1 LYS 172 HD2 0.04 -0.06 -0.12 -0.04 1.69 1.51 3n4tA1 LYS 172 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 3n4tA1 LYS 172 HE2 0.03 0.02 0.01 -0.04 2.99 3.00 3n4tA1 LYS 172 HE3 0.05 -0.01 0.07 -0.04 2.99 3.06 3n4tA1 VAL 173 H 0.11 0.51 -0.11 -0.55 8.24 8.20 3n4tA1 VAL 173 HA 0.29 0.02 0.54 -0.75 4.13 4.23 3n4tA1 VAL 173 HB 0.13 0.11 0.16 -0.04 2.12 2.48 3n4tA1 VAL 173 HG13 0.17 -0.02 -0.16 -0.04 0.97 0.92 3n4tA1 VAL 173 HG23 0.30 0.04 0.01 -0.04 0.95 1.25 3n4tA1 ASP 174 H 0.09 0.74 -0.08 -0.55 8.40 8.61 3n4tA1 ASP 174 HA 0.09 -0.04 0.35 -0.75 4.63 4.28 3n4tA1 ASP 174 HB2 0.03 0.04 0.10 -0.04 2.71 2.84 3n4tA1 ASP 174 HB3 0.05 0.07 0.15 -0.04 2.70 2.93 3n4tA1 ASP 175 H 0.09 0.82 -0.11 -0.55 8.40 8.65 3n4tA1 ASP 175 HA 0.08 -0.05 0.47 -0.75 4.63 4.37 3n4tA1 ASP 175 HB2 0.10 0.13 0.19 -0.04 2.71 3.08 3n4tA1 ASP 175 HB3 0.09 -0.07 -0.00 -0.04 2.70 2.68 3n4tA1 PHE 176 H 0.24 0.58 -0.22 -0.55 8.34 8.39 3n4tA1 PHE 176 HA -0.01 -0.02 0.40 -0.75 4.62 4.24 3n4tA1 PHE 176 HB2 0.03 0.07 0.16 -0.04 3.15 3.37 3n4tA1 PHE 176 HB3 -0.13 0.09 0.20 -0.04 3.06 3.18 3n4tA1 PHE 176 HD2 -0.31 -0.01 0.02 -0.04 7.28 6.94 3n4tA1 PHE 176 HE2 0.08 -0.03 -0.07 -0.04 7.38 7.32 3n4tA1 PHE 176 HZ 0.10 0.08 -0.06 -0.04 7.32 7.40 3n4tA1 TYR 177 H 0.14 0.56 -0.05 -0.55 8.29 8.39 3n4tA1 TYR 177 HA -0.35 -0.02 0.42 -0.75 4.56 3.86 3n4tA1 TYR 177 HB2 -0.10 0.11 0.14 -0.04 3.06 3.17 3n4tA1 TYR 177 HB3 -0.12 -0.04 -0.04 -0.04 2.98 2.74 3n4tA1 TYR 177 HD2 -0.19 0.10 -0.01 -0.04 7.15 7.00 3n4tA1 TYR 177 HE2 -0.49 -0.01 -0.02 -0.04 6.85 6.29 3n4tA1 ARG 178 H 0.08 0.69 -0.02 -0.55 8.46 8.65 3n4tA1 ARG 178 HA 0.03 -0.02 0.40 -0.75 4.34 3.99 3n4tA1 ARG 178 HB2 0.04 0.03 0.09 -0.04 1.90 2.02 3n4tA1 ARG 178 HB3 0.05 0.10 0.13 -0.04 1.80 2.04 3n4tA1 ARG 178 HG2 0.03 -0.02 -0.21 -0.04 1.67 1.44 3n4tA1 ARG 178 HG3 0.02 -0.04 -0.01 -0.04 1.67 1.61 3n4tA1 ARG 178 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.12 3n4tA1 ARG 178 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 3n4tA1 ASP 179 H 0.03 0.62 -0.24 -0.55 8.40 8.26 3n4tA1 ASP 179 HA 0.06 -0.03 0.25 -0.75 4.63 4.15 3n4tA1 ASP 179 HB2 0.07 0.19 0.18 -0.04 2.71 3.10 3n4tA1 ASP 179 HB3 0.09 -0.09 -0.02 -0.04 2.70 2.64 3n4tA1 ILE 180 H -0.19 0.52 -0.13 -0.55 8.25 7.90 3n4tA1 ILE 180 HA -0.03 -0.03 0.44 -0.75 4.18 3.81 3n4tA1 ILE 180 HB -0.34 0.14 0.21 -0.04 1.89 1.86 3n4tA1 ILE 180 HG12 -0.62 -0.08 0.04 -0.04 1.49 0.79 3n4tA1 ILE 180 HG13 -0.80 0.27 0.11 -0.04 1.21 0.76 3n4tA1 ILE 180 HG23 -0.39 -0.03 -0.11 -0.04 0.93 0.35 3n4tA1 ILE 180 HD13 -1.20 -0.03 -0.05 -0.04 0.88 -0.44 3n4tA1 LEU 181 H 0.01 0.70 -0.01 -0.55 8.37 8.52 3n4tA1 LEU 181 HA 0.24 -0.05 0.27 -0.75 4.35 4.05 3n4tA1 LEU 181 HB2 0.02 0.11 0.09 -0.04 1.64 1.82 3n4tA1 LEU 181 HB3 -0.03 -0.07 0.05 -0.04 1.64 1.55 3n4tA1 LEU 181 HG 0.02 0.05 0.04 -0.04 1.64 1.70 3n4tA1 LEU 181 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.74 3n4tA1 LEU 181 HD23 -0.11 -0.03 0.02 -0.04 0.89 0.73 3n4tA1 GLU 182 H 0.10 0.44 -0.60 -0.55 8.60 8.00 3n4tA1 GLU 182 HA 0.08 0.09 0.80 -0.75 4.29 4.50 3n4tA1 GLU 182 HB2 0.06 0.10 0.04 -0.04 2.09 2.25 3n4tA1 GLU 182 HB3 0.05 -0.11 0.15 -0.04 1.99 2.04 3n4tA1 GLU 182 HG2 0.03 -0.03 -0.06 -0.04 2.34 2.23 3n4tA1 GLU 182 HG3 0.04 0.11 -0.10 -0.04 2.34 2.34 3n4tA1 ASN 183 H 0.25 0.71 -0.18 -0.55 8.53 8.75 3n4tA1 ASN 183 HA 0.07 0.10 1.02 -0.75 4.76 5.20 3n4tA1 ASN 183 HB2 0.14 0.17 0.06 -0.04 2.88 3.21 3n4tA1 ASN 183 HB3 0.30 0.04 0.27 -0.04 2.79 3.36 3n4tA1 ASN 183 HD21 -0.12 -0.04 -0.01 -0.04 7.03 6.82 3n4tA1 ASN 183 HD22 0.09 0.07 -0.01 -0.04 7.74 7.85 3n4tA1 GLU 184 H 0.05 0.25 0.10 -0.55 8.60 8.47 3n4tA1 GLU 184 HA 0.28 0.10 0.25 -0.75 4.29 4.16 3n4tA1 GLU 184 HB2 0.03 0.02 0.11 -0.04 2.09 2.21 3n4tA1 GLU 184 HB3 0.04 -0.01 0.07 -0.04 1.99 2.05 3n4tA1 GLU 184 HG2 0.08 0.08 0.01 -0.04 2.34 2.46 3n4tA1 GLU 184 HG3 0.05 0.02 0.02 -0.04 2.34 2.38 3n4tA1 ILE 185 H -0.19 0.11 -0.47 -0.55 8.25 7.15 3n4tA1 ILE 185 HA -0.12 0.12 0.29 -0.75 4.18 3.72 3n4tA1 ILE 185 HB -0.23 -0.02 0.06 -0.04 1.89 1.66 3n4tA1 ILE 185 HG12 -0.14 -0.01 0.04 -0.04 1.49 1.34 3n4tA1 ILE 185 HG13 -0.09 0.04 0.06 -0.04 1.21 1.18 3n4tA1 ILE 185 HG23 -0.72 0.01 -0.15 -0.04 0.93 0.02 3n4tA1 ILE 185 HD13 -0.09 -0.01 0.01 -0.04 0.88 0.74 3n4tA1 TYR 186 H -0.41 0.42 -0.29 -0.55 8.29 7.45 3n4tA1 TYR 186 HA -0.17 0.07 0.39 -0.75 4.56 4.10 3n4tA1 TYR 186 HB2 -1.29 0.13 -0.01 -0.04 3.06 1.85 3n4tA1 TYR 186 HB3 -0.19 -0.06 0.04 -0.04 2.98 2.72 3n4tA1 TYR 186 HD2 -0.17 0.17 0.05 -0.04 7.15 7.16 3n4tA1 TYR 186 HE2 -0.04 0.02 -0.02 -0.04 6.85 6.78 3n4tA1 PHE 187 H -0.06 0.34 -0.30 -0.55 8.34 7.77 3n4tA1 PHE 187 HA 0.21 0.12 0.86 -0.75 4.62 5.05 3n4tA1 PHE 187 HB2 0.03 0.07 -0.00 -0.04 3.15 3.21 3n4tA1 PHE 187 HB3 0.04 -0.07 0.08 -0.04 3.06 3.06 3n4tA1 PHE 187 HD2 0.20 -0.06 -0.13 -0.04 7.28 7.25 3n4tA1 PHE 187 HE2 -0.06 0.09 -0.25 -0.04 7.38 7.12 3n4tA1 PHE 187 HZ -0.09 -0.02 -0.23 -0.04 7.32 6.95 3n4tA1 LYS 188 H 0.04 0.45 0.02 -0.55 8.42 8.38 3n4tA1 LYS 188 HA -0.15 0.14 0.71 -0.75 4.32 4.27 3n4tA1 LYS 188 HB2 -0.01 -0.05 0.09 -0.04 1.87 1.86 3n4tA1 LYS 188 HB3 -0.04 0.01 0.18 -0.04 1.79 1.90 3n4tA1 LYS 188 HG2 -0.15 -0.01 -0.04 -0.04 1.46 1.22 3n4tA1 LYS 188 HG3 -0.11 0.02 0.00 -0.04 1.46 1.33 3n4tA1 LYS 188 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.61 3n4tA1 LYS 188 HD3 -0.04 -0.04 -0.00 -0.04 1.68 1.56 3n4tA1 LYS 188 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 3n4tA1 LYS 188 HE3 -0.05 0.03 -0.02 -0.04 2.99 2.90 3n4tA1 TYR 189 H -0.60 0.42 -0.03 -0.55 8.29 7.52 3n4tA1 TYR 189 HA -0.22 0.12 0.63 -0.75 4.56 4.34 3n4tA1 TYR 189 HB2 -0.04 -0.03 0.02 -0.04 3.06 2.96 3n4tA1 TYR 189 HB3 -0.07 0.06 -0.15 -0.04 2.98 2.78 3n4tA1 TYR 189 HD2 -0.03 0.07 -0.64 -0.04 7.15 6.50 3n4tA1 TYR 189 HE2 0.02 0.06 -0.10 -0.04 6.85 6.79 3n4tA1 TYR 190 H 0.11 0.10 0.09 -0.55 8.29 8.04 3n4tA1 TYR 190 HA 0.04 0.18 0.84 -0.75 4.56 4.86 3n4tA1 TYR 190 HB2 0.06 -0.04 0.19 -0.04 3.06 3.23 3n4tA1 TYR 190 HB3 0.04 0.10 0.06 -0.04 2.98 3.15 3n4tA1 TYR 190 HD2 0.02 0.02 0.04 -0.04 7.15 7.18 3n4tA1 TYR 190 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.78 3n4tA1 PRO 191 HA 0.33 0.13 0.21 -0.51 4.44 4.60 3n4tA1 PRO 191 HB2 0.11 -0.01 -0.07 -0.04 2.28 2.28 3n4tA1 PRO 191 HB3 0.21 0.00 -0.08 -0.04 2.02 2.12 3n4tA1 PRO 191 HG2 0.03 -0.01 0.06 -0.04 2.03 2.08 3n4tA1 PRO 191 HG3 -0.06 0.04 0.05 -0.04 2.03 2.01 3n4tA1 PRO 191 HD2 0.12 0.06 0.18 -0.04 3.68 3.99 3n4tA1 PRO 191 HD3 -0.00 0.29 0.40 -0.04 3.65 4.30 3n4tA1 CYS 192 H 0.04 0.59 0.40 -0.55 8.50 8.99 3n4tA1 CYS 192 HA 0.04 0.08 0.52 -0.75 4.58 4.47 3n4tA1 CYS 192 HB2 0.06 0.14 0.23 -0.04 2.97 3.36 3n4tA1 CYS 192 HB3 0.07 0.09 -0.04 -0.04 2.97 3.04 3n4tA1 LEU 193 H -0.00 0.25 0.13 -0.55 8.37 8.20 3n4tA1 LEU 193 HA -0.10 0.09 0.56 -0.75 4.35 4.14 3n4tA1 LEU 193 HB2 -0.13 -0.01 0.07 -0.04 1.64 1.53 3n4tA1 LEU 193 HB3 0.01 0.20 0.13 -0.04 1.64 1.94 3n4tA1 LEU 193 HG 0.02 -0.04 -0.25 -0.04 1.64 1.32 3n4tA1 LEU 193 HD13 -0.29 0.01 -0.11 -0.04 0.93 0.50 3n4tA1 LEU 193 HD23 0.06 0.01 -0.08 -0.04 0.89 0.84 3n4tA1 ILE 194 H -0.02 0.70 0.42 -0.55 8.25 8.81 3n4tA1 ILE 194 HA 0.13 0.21 0.79 -0.75 4.18 4.56 3n4tA1 ILE 194 HB -0.00 -0.22 -0.01 -0.04 1.89 1.62 3n4tA1 ILE 194 HG12 -0.04 0.19 -0.07 -0.04 1.49 1.53 3n4tA1 ILE 194 HG13 -0.01 -0.03 -0.38 -0.04 1.21 0.75 3n4tA1 ILE 194 HG23 -0.17 0.09 -0.43 -0.04 0.93 0.39 3n4tA1 ILE 194 HD13 -0.07 -0.02 -0.17 -0.04 0.88 0.58 3n4tA1 HIS 195 H 0.07 0.13 0.08 -0.55 8.41 8.14 3n4tA1 HIS 195 HA -0.08 0.15 0.39 -0.75 4.63 4.35 3n4tA1 HIS 195 HB2 -0.11 0.11 0.04 -0.04 3.26 3.26 3n4tA1 HIS 195 HB3 -0.07 -0.14 0.08 -0.04 3.20 3.03 3n4tA1 HIS 195 HD2 -1.03 0.02 -0.14 -0.04 6.97 5.76 3n4tA1 HIS 195 HE1 -0.23 0.10 -0.05 -0.04 7.75 7.52 3n4tA1 ASN 196 H 0.11 0.03 -0.09 -0.55 8.53 8.03 3n4tA1 ASN 196 HA 0.05 -0.04 0.13 -0.75 4.76 4.14 3n4tA1 ASN 196 HB2 0.00 -0.02 -0.54 -0.04 2.88 2.29 3n4tA1 ASN 196 HB3 -0.00 0.25 -0.33 -0.04 2.79 2.67 3n4tA1 ASN 196 HD21 0.08 -0.13 -0.03 -0.04 7.03 6.91 3n4tA1 ASN 196 HD22 0.05 0.61 0.02 -0.04 7.74 8.39 3n4tA1 ASP 197 H 0.57 0.11 -0.67 -0.55 8.40 7.85 3n4tA1 ASP 197 HA 0.13 0.12 0.22 -0.75 4.63 4.34 3n4tA1 ASP 197 HB2 0.04 0.06 -0.14 -0.04 2.71 2.63 3n4tA1 ASP 197 HB3 0.09 0.10 0.09 -0.04 2.70 2.93 3n4tA1 PHE 198 H 0.24 0.09 -0.12 -0.55 8.34 8.00 3n4tA1 PHE 198 HA -0.42 0.16 0.38 -0.75 4.62 3.99 3n4tA1 PHE 198 HB2 -0.09 -0.21 0.12 -0.04 3.15 2.92 3n4tA1 PHE 198 HB3 -0.11 0.11 0.23 -0.04 3.06 3.25 3n4tA1 PHE 198 HD2 -0.53 0.09 -0.01 -0.04 7.28 6.79 3n4tA1 PHE 198 HE2 -0.22 0.02 -0.05 -0.04 7.38 7.09 3n4tA1 PHE 198 HZ -0.11 0.03 -0.02 -0.04 7.32 7.18 3n4tA1 SER 199 H -0.18 0.37 0.28 -0.55 8.46 8.38 3n4tA1 SER 199 HA -0.34 0.19 0.68 -0.75 4.49 4.27 3n4tA1 SER 199 HB2 -0.26 -0.07 0.14 -0.04 3.95 3.72 3n4tA1 SER 199 HB3 -0.13 0.14 -0.27 -0.04 3.93 3.63 3n4tA1 SER 200 H -0.46 0.18 0.17 -0.55 8.46 7.80 3n4tA1 SER 200 HA -0.27 0.11 0.21 -0.75 4.49 3.79 3n4tA1 SER 200 HB2 -0.15 0.32 -0.06 -0.04 3.95 4.02 3n4tA1 SER 200 HB3 -0.68 -0.04 0.15 -0.04 3.93 3.31 3n4tA1 ASP 201 H -0.35 0.09 -0.17 -0.55 8.40 7.42 3n4tA1 ASP 201 HA -0.18 0.06 0.42 -0.75 4.63 4.17 3n4tA1 ASP 201 HB2 -0.42 -0.04 0.05 -0.04 2.71 2.26 3n4tA1 ASP 201 HB3 -0.49 0.05 -0.09 -0.04 2.70 2.12 3n4tA1 HIS 202 H -0.36 0.50 -0.33 -0.55 8.41 7.68 3n4tA1 HIS 202 HA -0.06 0.13 0.73 -0.75 4.63 4.67 3n4tA1 HIS 202 HB2 -0.25 -0.00 0.14 -0.04 3.26 3.11 3n4tA1 HIS 202 HB3 -0.04 0.22 0.17 -0.04 3.20 3.50 3n4tA1 HIS 202 HD2 -0.01 0.07 -0.28 -0.04 6.97 6.71 3n4tA1 HIS 202 HE1 0.01 -0.05 -0.03 -0.04 7.75 7.64 3n4tA1 ILE 203 H -0.15 0.36 -0.27 -0.55 8.25 7.64 3n4tA1 ILE 203 HA -0.13 0.25 1.04 -0.75 4.18 4.58 3n4tA1 ILE 203 HB -0.11 -0.00 0.17 -0.04 1.89 1.91 3n4tA1 ILE 203 HG12 -0.48 0.05 -0.06 -0.04 1.49 0.96 3n4tA1 ILE 203 HG13 -0.50 -0.01 -0.32 -0.04 1.21 0.34 3n4tA1 ILE 203 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.74 3n4tA1 ILE 203 HD13 -0.41 -0.03 -0.20 -0.04 0.88 0.20 3n4tA1 LEU 204 H -0.02 0.85 0.17 -0.55 8.37 8.83 3n4tA1 LEU 204 HA 0.04 0.16 0.41 -0.75 4.35 4.21 3n4tA1 LEU 204 HB2 0.02 -0.01 -0.20 -0.04 1.64 1.41 3n4tA1 LEU 204 HB3 0.03 -0.01 -0.35 -0.04 1.64 1.27 3n4tA1 LEU 204 HG 0.03 -0.03 -0.45 -0.04 1.64 1.15 3n4tA1 LEU 204 HD13 0.04 0.01 -0.38 -0.04 0.93 0.56 3n4tA1 LEU 204 HD23 0.02 0.02 -0.54 -0.04 0.89 0.35 3n4tA1 PHE 205 H 0.14 0.49 0.25 -0.55 8.34 8.66 3n4tA1 PHE 205 HA -0.02 0.12 0.99 -0.75 4.62 4.95 3n4tA1 PHE 205 HB2 -0.04 0.02 -0.23 -0.04 3.15 2.86 3n4tA1 PHE 205 HB3 -0.03 0.05 -0.08 -0.04 3.06 2.97 3n4tA1 PHE 205 HD2 -0.03 -0.04 -0.35 -0.04 7.28 6.82 3n4tA1 PHE 205 HE2 -0.03 0.00 -0.27 -0.04 7.38 7.05 3n4tA1 PHE 205 HZ -0.02 0.12 -0.35 -0.04 7.32 7.02 3n4tA1 ASP 206 H -0.95 0.70 0.18 -0.55 8.40 7.79 3n4tA1 ASP 206 HA -0.14 0.10 0.81 -0.75 4.63 4.65 3n4tA1 ASP 206 HB2 -0.18 0.13 0.01 -0.04 2.71 2.64 3n4tA1 ASP 206 HB3 -0.35 0.12 0.25 -0.04 2.70 2.69 3n4tA1 THR 207 H -0.01 0.27 0.10 -0.55 8.28 8.10 3n4tA1 THR 207 HA 0.13 0.12 0.46 -0.75 4.39 4.34 3n4tA1 THR 207 HB 0.09 0.06 0.10 -0.04 4.32 4.53 3n4tA1 THR 207 HG23 0.25 0.02 -0.07 -0.04 1.22 1.38 3n4tA1 GLU 208 H -0.07 -0.02 -0.37 -0.55 8.60 7.60 3n4tA1 GLU 208 HA -0.02 0.17 0.62 -0.75 4.29 4.31 3n4tA1 GLU 208 HB2 -0.03 -0.04 0.07 -0.04 2.09 2.04 3n4tA1 GLU 208 HB3 -0.05 0.01 0.01 -0.04 1.99 1.91 3n4tA1 GLU 208 HG2 -0.02 0.01 -0.02 -0.04 2.34 2.27 3n4tA1 GLU 208 HG3 -0.02 0.04 -0.02 -0.04 2.34 2.30 3n4tA1 LYS 209 H -0.12 0.05 -0.09 -0.55 8.42 7.70 3n4tA1 LYS 209 HA -0.05 0.20 0.68 -0.75 4.32 4.40 3n4tA1 LYS 209 HB2 -0.13 -0.05 0.07 -0.04 1.87 1.73 3n4tA1 LYS 209 HB3 -0.09 0.04 -0.01 -0.04 1.79 1.69 3n4tA1 LYS 209 HG2 -0.04 0.04 0.01 -0.04 1.46 1.42 3n4tA1 LYS 209 HG3 -0.05 -0.04 -0.13 -0.04 1.46 1.20 3n4tA1 LYS 209 HD2 -0.06 0.04 -0.02 -0.04 1.69 1.60 3n4tA1 LYS 209 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.59 3n4tA1 LYS 209 HE2 -0.05 -0.03 -0.04 -0.04 2.99 2.83 3n4tA1 LYS 209 HE3 -0.08 -0.04 -0.01 -0.04 2.99 2.82 3n4tA1 ASN 210 H -0.13 0.07 -0.20 -0.55 8.53 7.73 3n4tA1 ASN 210 HA 0.03 -0.01 0.28 -0.75 4.76 4.30 3n4tA1 ASN 210 HB2 0.04 0.14 -0.17 -0.04 2.88 2.85 3n4tA1 ASN 210 HB3 0.14 -0.07 0.28 -0.04 2.79 3.10 3n4tA1 ASN 210 HD21 0.06 0.01 0.02 -0.04 7.03 7.09 3n4tA1 ASN 210 HD22 0.06 -0.05 0.03 -0.04 7.74 7.74 3n4tA1 THR 211 H -0.60 0.25 0.02 -0.55 8.28 7.40 3n4tA1 THR 211 HA -0.02 0.16 0.74 -0.75 4.39 4.52 3n4tA1 THR 211 HB -0.07 0.08 0.02 -0.04 4.32 4.31 3n4tA1 THR 211 HG23 -0.03 0.05 -0.21 -0.04 1.22 0.99 3n4tA1 ILE 212 H 0.06 0.14 0.11 -0.55 8.25 8.01 3n4tA1 ILE 212 HA 0.08 0.08 0.62 -0.75 4.18 4.20 3n4tA1 ILE 212 HB 0.06 -0.01 0.12 -0.04 1.89 2.03 3n4tA1 ILE 212 HG12 0.21 0.04 -0.05 -0.04 1.49 1.66 3n4tA1 ILE 212 HG13 0.31 -0.09 0.03 -0.04 1.21 1.42 3n4tA1 ILE 212 HG23 0.01 0.04 -0.12 -0.04 0.93 0.82 3n4tA1 ILE 212 HD13 0.09 -0.00 0.02 -0.04 0.88 0.95 3n4tA1 CYS 213 H -0.03 0.71 0.36 -0.55 8.50 9.00 3n4tA1 CYS 213 HA -0.03 0.21 0.94 -0.75 4.58 4.94 3n4tA1 CYS 213 HB2 -0.05 -0.01 0.12 -0.04 2.97 2.98 3n4tA1 CYS 213 HB3 -0.12 -0.03 -0.17 -0.04 2.97 2.61 3n4tA1 GLY 214 H -0.01 0.15 0.07 -0.55 8.43 8.10 3n4tA1 GLY 214 HA2 0.02 0.31 0.41 -0.51 4.01 4.25 3n4tA1 GLY 214 HA3 0.02 0.04 0.28 -0.51 4.01 3.83 3n4tA1 ILE 215 H 0.05 0.71 0.25 -0.55 8.25 8.71 3n4tA1 ILE 215 HA -0.07 0.24 0.94 -0.75 4.18 4.54 3n4tA1 ILE 215 HB 0.07 0.02 0.07 -0.04 1.89 2.00 3n4tA1 ILE 215 HG12 -0.47 -0.05 -0.25 -0.04 1.49 0.67 3n4tA1 ILE 215 HG13 -1.95 -0.02 -0.07 -0.04 1.21 -0.87 3n4tA1 ILE 215 HG23 -0.06 0.01 -0.07 -0.04 0.93 0.77 3n4tA1 ILE 215 HD13 -0.29 0.02 0.01 -0.04 0.88 0.58 3n4tA1 ILE 216 H 0.07 0.60 0.24 -0.55 8.25 8.62 3n4tA1 ILE 216 HA 0.28 0.20 0.94 -0.75 4.18 4.85 3n4tA1 ILE 216 HB 0.07 -0.14 0.09 -0.04 1.89 1.86 3n4tA1 ILE 216 HG12 0.09 0.07 -0.10 -0.04 1.49 1.51 3n4tA1 ILE 216 HG13 0.13 -0.02 -0.27 -0.04 1.21 1.01 3n4tA1 ILE 216 HG23 0.08 0.01 -0.30 -0.04 0.93 0.67 3n4tA1 ILE 216 HD13 0.09 0.03 -0.10 -0.04 0.88 0.85 3n4tA1 ASP 217 H 0.05 0.11 0.10 -0.55 8.40 8.12 3n4tA1 ASP 217 HA -0.08 -0.05 0.37 -0.75 4.63 4.12 3n4tA1 ASP 217 HB2 -0.49 0.20 -0.07 -0.04 2.71 2.32 3n4tA1 ASP 217 HB3 -0.34 -0.07 0.07 -0.04 2.70 2.32 3n4tA1 PHE 218 H 0.20 0.13 0.02 -0.55 8.34 8.15 3n4tA1 PHE 218 HA -0.45 0.25 0.70 -0.75 4.62 4.36 3n4tA1 PHE 218 HB2 -0.06 0.01 0.05 -0.04 3.15 3.10 3n4tA1 PHE 218 HB3 -0.08 0.05 0.15 -0.04 3.06 3.14 3n4tA1 PHE 218 HD2 -0.01 -0.10 -0.18 -0.04 7.28 6.95 3n4tA1 PHE 218 HE2 0.20 0.10 -0.24 -0.04 7.38 7.40 3n4tA1 PHE 218 HZ 0.47 0.03 -0.13 -0.04 7.32 7.64 3n4tA1 GLY 219 H -0.07 0.05 -0.40 -0.55 8.43 7.47 3n4tA1 GLY 219 HA2 0.05 0.17 0.26 -0.51 4.01 3.98 3n4tA1 GLY 219 HA3 0.01 -0.05 0.18 -0.51 4.01 3.64 3n4tA1 ASP 220 H -0.10 0.08 -0.54 -0.55 8.40 7.29 3n4tA1 ASP 220 HA 0.04 0.18 0.82 -0.75 4.63 4.91 3n4tA1 ASP 220 HB2 -0.03 -0.00 -0.18 -0.04 2.71 2.46 3n4tA1 ASP 220 HB3 0.04 0.04 0.01 -0.04 2.70 2.74 3n4tA1 ALA 221 H -0.02 0.37 -0.23 -0.55 8.40 7.97 3n4tA1 ALA 221 HA -0.04 0.15 0.24 -0.75 4.34 3.94 3n4tA1 ALA 221 HB3 0.06 -0.03 0.10 -0.04 1.41 1.50 3n4tA1 ALA 222 H -0.01 0.43 0.30 -0.55 8.40 8.56 3n4tA1 ALA 222 HA -0.03 0.09 0.59 -0.75 4.34 4.23 3n4tA1 ALA 222 HB3 0.03 0.05 -0.12 -0.04 1.41 1.32 3n4tA1 ILE 223 H -0.02 0.78 0.28 -0.55 8.25 8.74 3n4tA1 ILE 223 HA -0.05 0.23 0.64 -0.75 4.18 4.24 3n4tA1 ILE 223 HB 0.00 -0.02 0.01 -0.04 1.89 1.85 3n4tA1 ILE 223 HG12 -0.22 0.01 -0.19 -0.04 1.49 1.05 3n4tA1 ILE 223 HG13 -0.25 -0.05 -0.19 -0.04 1.21 0.68 3n4tA1 ILE 223 HG23 0.04 -0.01 -0.24 -0.04 0.93 0.68 3n4tA1 ILE 223 HD13 -0.07 -0.01 -0.15 -0.04 0.88 0.61 3n4tA1 SER 224 H -0.01 0.71 0.27 -0.55 8.46 8.89 3n4tA1 SER 224 HA 0.12 0.16 0.73 -0.75 4.49 4.74 3n4tA1 SER 224 HB2 0.00 0.05 -0.49 -0.04 3.95 3.48 3n4tA1 SER 224 HB3 -0.08 0.04 -0.15 -0.04 3.93 3.69 3n4tA1 ASP 225 H -0.45 0.13 0.11 -0.55 8.40 7.65 3n4tA1 ASP 225 HA -0.70 0.24 0.48 -0.75 4.63 3.90 3n4tA1 ASP 225 HB2 -1.92 0.12 0.06 -0.04 2.71 0.93 3n4tA1 ASP 225 HB3 -0.64 -0.06 0.17 -0.04 2.70 2.13 3n4tA1 PRO 226 HA -0.50 0.07 0.36 -0.51 4.44 3.86 3n4tA1 PRO 226 HB2 -0.17 -0.01 -0.02 -0.04 2.28 2.04 3n4tA1 PRO 226 HB3 -0.73 0.18 0.11 -0.04 2.02 1.53 3n4tA1 PRO 226 HG2 0.02 -0.09 0.08 -0.04 2.03 2.00 3n4tA1 PRO 226 HG3 0.00 0.22 0.11 -0.04 2.03 2.32 3n4tA1 PRO 226 HD2 -0.11 -0.00 0.22 -0.04 3.68 3.74 3n4tA1 PRO 226 HD3 -0.09 0.38 0.29 -0.04 3.65 4.19 3n4tA1 ASP 227 H -0.09 0.15 -0.35 -0.55 8.40 7.56 3n4tA1 ASP 227 HA 0.35 0.09 0.40 -0.75 4.63 4.71 3n4tA1 ASP 227 HB2 -0.04 0.06 -0.01 -0.04 2.71 2.67 3n4tA1 ASP 227 HB3 0.05 -0.04 0.04 -0.04 2.70 2.71 3n4tA1 ASN 228 H -0.14 0.56 -0.35 -0.55 8.53 8.05 3n4tA1 ASN 228 HA -0.04 0.01 0.36 -0.75 4.76 4.35 3n4tA1 ASN 228 HB2 -0.12 0.17 0.06 -0.04 2.88 2.94 3n4tA1 ASN 228 HB3 -0.06 -0.02 -0.01 -0.04 2.79 2.66 3n4tA1 ASN 228 HD21 -0.38 -0.01 0.04 -0.04 7.03 6.64 3n4tA1 ASN 228 HD22 -0.17 0.04 0.01 -0.04 7.74 7.58 3n4tA1 ASP 229 H -0.13 0.44 -0.28 -0.55 8.40 7.88 3n4tA1 ASP 229 HA -0.01 0.00 0.56 -0.75 4.63 4.43 3n4tA1 ASP 229 HB2 -0.26 0.24 0.11 -0.04 2.71 2.76 3n4tA1 ASP 229 HB3 -0.51 0.05 0.09 -0.04 2.70 2.29 3n4tA1 PHE 230 H 0.01 0.35 -0.31 -0.55 8.34 7.83 3n4tA1 PHE 230 HA 0.06 0.20 0.84 -0.75 4.62 4.96 3n4tA1 PHE 230 HB2 -0.07 0.07 0.10 -0.04 3.15 3.20 3n4tA1 PHE 230 HB3 -0.06 -0.05 -0.02 -0.04 3.06 2.89 3n4tA1 PHE 230 HD2 -0.08 -0.03 0.01 -0.04 7.28 7.13 3n4tA1 PHE 230 HE2 -0.27 0.03 -0.17 -0.04 7.38 6.92 3n4tA1 PHE 230 HZ -2.33 0.09 -0.09 -0.04 7.32 4.94 3n4tA1 ILE 231 H 0.14 0.44 0.05 -0.55 8.25 8.34 3n4tA1 ILE 231 HA 0.20 0.00 0.35 -0.75 4.18 3.98 3n4tA1 ILE 231 HB 0.07 0.09 0.09 -0.04 1.89 2.10 3n4tA1 ILE 231 HG12 0.20 -0.03 0.01 -0.04 1.49 1.64 3n4tA1 ILE 231 HG13 0.12 0.07 0.05 -0.04 1.21 1.41 3n4tA1 ILE 231 HG23 0.12 -0.00 -0.15 -0.04 0.93 0.86 3n4tA1 ILE 231 HD13 0.04 -0.00 -0.22 -0.04 0.88 0.65 3n4tA1 SER 232 H 0.06 0.34 -0.38 -0.55 8.46 7.94 3n4tA1 SER 232 HA -0.01 0.04 0.33 -0.75 4.49 4.09 3n4tA1 SER 232 HB2 0.00 -0.06 -0.16 -0.04 3.95 3.69 3n4tA1 SER 232 HB3 0.03 0.03 -0.02 -0.04 3.93 3.92 3n4tA1 LEU 233 H 0.08 0.43 -0.65 -0.55 8.37 7.67 3n4tA1 LEU 233 HA -0.15 0.09 0.95 -0.75 4.35 4.50 3n4tA1 LEU 233 HB2 0.16 0.19 0.08 -0.04 1.64 2.03 3n4tA1 LEU 233 HB3 0.19 -0.15 0.11 -0.04 1.64 1.75 3n4tA1 LEU 233 HG 0.06 0.29 -0.08 -0.04 1.64 1.86 3n4tA1 LEU 233 HD13 0.25 -0.01 -0.03 -0.04 0.93 1.10 3n4tA1 LEU 233 HD23 -0.41 -0.03 -0.02 -0.04 0.89 0.39 3n4tA1 MET 234 H 0.08 0.48 -0.16 -0.55 8.47 8.31 3n4tA1 MET 234 HA 0.00 0.08 0.10 -0.75 4.52 3.95 3n4tA1 MET 234 HB2 0.01 0.17 0.12 -0.04 2.15 2.41 3n4tA1 MET 234 HB3 -0.54 -0.05 -0.08 -0.04 2.03 1.32 3n4tA1 MET 234 HG2 -0.13 -0.08 -0.13 -0.04 2.63 2.25 3n4tA1 MET 234 HG3 0.02 0.10 -0.18 -0.04 2.56 2.46 3n4tA1 MET 234 HE3 -0.45 0.00 -0.07 -0.04 2.10 1.53 3n4tA1 GLU 235 H 0.08 0.19 -0.22 -0.55 8.60 8.11 3n4tA1 GLU 235 HA 0.15 0.04 0.33 -0.75 4.29 4.06 3n4tA1 GLU 235 HB2 0.02 0.05 0.01 -0.04 2.09 2.13 3n4tA1 GLU 235 HB3 -0.04 -0.09 -0.05 -0.04 1.99 1.77 3n4tA1 GLU 235 HG2 0.08 -0.00 -0.02 -0.04 2.34 2.36 3n4tA1 GLU 235 HG3 -0.09 0.02 -0.05 -0.04 2.34 2.18 3n4tA1 ASP 236 H 0.01 0.12 0.24 -0.55 8.40 8.22 3n4tA1 ASP 236 HA -0.01 -0.02 0.26 -0.75 4.63 4.10 3n4tA1 ASP 236 HB2 -0.00 0.02 0.18 -0.04 2.71 2.86 3n4tA1 ASP 236 HB3 -0.01 0.08 -0.04 -0.04 2.70 2.70 3n4tA1 ASP 237 H -0.01 0.14 0.07 -0.55 8.40 8.05 3n4tA1 ASP 237 HA -0.03 -0.01 0.37 -0.75 4.63 4.21 3n4tA1 ASP 237 HB2 -0.01 0.15 -0.00 -0.04 2.71 2.80 3n4tA1 ASP 237 HB3 -0.02 0.01 0.11 -0.04 2.70 2.76 3n4tA1 GLU 238 H -0.05 0.21 -0.02 -0.55 8.60 8.19 3n4tA1 GLU 238 HA -0.06 -0.01 0.39 -0.75 4.29 3.85 3n4tA1 GLU 238 HB2 -0.04 0.40 0.27 -0.04 2.09 2.67 3n4tA1 GLU 238 HB3 -0.06 -0.04 -0.35 -0.04 1.99 1.49 3n4tA1 GLU 238 HG2 -0.09 -0.02 -0.07 -0.04 2.34 2.12 3n4tA1 GLU 238 HG3 -0.10 -0.05 -0.17 -0.04 2.34 1.97 3n4tA1 GLU 239 H -0.08 0.64 -0.06 -0.55 8.60 8.56 3n4tA1 GLU 239 HA -0.28 0.11 0.68 -0.75 4.29 4.05 3n4tA1 GLU 239 HB2 -0.12 0.02 -0.11 -0.04 2.09 1.84 3n4tA1 GLU 239 HB3 -0.33 -0.09 0.25 -0.04 1.99 1.78 3n4tA1 GLU 239 HG2 -0.15 -0.04 -0.32 -0.04 2.34 1.78 3n4tA1 GLU 239 HG3 -0.17 0.20 0.01 -0.04 2.34 2.34 3n4tA1 TYR 240 H -0.20 0.35 0.18 -0.55 8.29 8.07 3n4tA1 TYR 240 HA -0.15 0.06 0.41 -0.75 4.56 4.14 3n4tA1 TYR 240 HB2 0.10 0.16 0.14 -0.04 3.06 3.42 3n4tA1 TYR 240 HB3 -0.06 -0.08 0.07 -0.04 2.98 2.87 3n4tA1 TYR 240 HD2 -0.03 -0.01 -0.06 -0.04 7.15 7.00 3n4tA1 TYR 240 HE2 -0.16 0.07 -0.14 -0.04 6.85 6.57 3n4tA1 GLY 241 H 0.05 0.20 -0.34 -0.55 8.43 7.80 3n4tA1 GLY 241 HA2 -0.01 0.26 0.17 -0.51 4.01 3.93 3n4tA1 GLY 241 HA3 0.03 0.06 0.56 -0.51 4.01 4.15 3n4tA1 MET 242 H -0.04 0.16 0.19 -0.55 8.47 8.23 3n4tA1 MET 242 HA -0.06 0.06 0.22 -0.75 4.52 3.98 3n4tA1 MET 242 HB2 -0.08 0.01 0.18 -0.04 2.15 2.22 3n4tA1 MET 242 HB3 -0.05 0.05 -0.03 -0.04 2.03 1.95 3n4tA1 MET 242 HG2 -0.11 0.04 0.01 -0.04 2.63 2.53 3n4tA1 MET 242 HG3 -0.12 -0.02 0.02 -0.04 2.56 2.40 3n4tA1 MET 242 HE3 -0.25 0.01 -0.01 -0.04 2.10 1.81 3n4tA1 GLU 243 H 0.02 0.09 -0.12 -0.55 8.60 8.04 3n4tA1 GLU 243 HA 0.00 0.08 0.33 -0.75 4.29 3.95 3n4tA1 GLU 243 HB2 0.01 0.01 0.08 -0.04 2.09 2.16 3n4tA1 GLU 243 HB3 0.04 0.01 0.08 -0.04 1.99 2.08 3n4tA1 GLU 243 HG2 0.04 0.04 -0.07 -0.04 2.34 2.31 3n4tA1 GLU 243 HG3 0.05 0.01 -0.32 -0.04 2.34 2.04 3n4tA1 PHE 244 H 0.19 0.24 -0.25 -0.55 8.34 7.97 3n4tA1 PHE 244 HA -0.01 0.09 0.44 -0.75 4.62 4.38 3n4tA1 PHE 244 HB2 -0.05 0.04 0.05 -0.04 3.15 3.16 3n4tA1 PHE 244 HB3 0.02 0.07 0.01 -0.04 3.06 3.13 3n4tA1 PHE 244 HD2 -0.03 -0.00 -0.09 -0.04 7.28 7.11 3n4tA1 PHE 244 HE2 -0.19 0.09 -0.05 -0.04 7.38 7.18 3n4tA1 PHE 244 HZ -0.21 0.00 -0.23 -0.04 7.32 6.84 3n4tA1 VAL 245 H 0.18 0.45 -0.12 -0.55 8.24 8.20 3n4tA1 VAL 245 HA 0.04 0.03 0.33 -0.75 4.13 3.77 3n4tA1 VAL 245 HB 0.04 0.04 -0.04 -0.04 2.12 2.12 3n4tA1 VAL 245 HG13 0.11 -0.00 -0.11 -0.04 0.97 0.93 3n4tA1 VAL 245 HG23 0.23 0.02 -0.19 -0.04 0.95 0.97 3n4tA1 SER 246 H -0.03 0.50 -0.40 -0.55 8.46 7.98 3n4tA1 SER 246 HA -0.10 -0.02 0.47 -0.75 4.49 4.09 3n4tA1 SER 246 HB2 -0.07 -0.04 0.03 -0.04 3.95 3.83 3n4tA1 SER 246 HB3 -0.06 -0.02 0.07 -0.04 3.93 3.87 3n4tA1 LYS 247 H -0.11 0.42 -0.26 -0.55 8.42 7.92 3n4tA1 LYS 247 HA -0.09 0.04 0.51 -0.75 4.32 4.03 3n4tA1 LYS 247 HB2 -0.31 0.12 0.18 -0.04 1.87 1.82 3n4tA1 LYS 247 HB3 -0.02 -0.04 0.05 -0.04 1.79 1.74 3n4tA1 LYS 247 HG2 -0.05 -0.05 0.05 -0.04 1.46 1.37 3n4tA1 LYS 247 HG3 -0.07 0.22 0.21 -0.04 1.46 1.77 3n4tA1 LYS 247 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.61 3n4tA1 LYS 247 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 3n4tA1 LYS 247 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 3n4tA1 LYS 247 HE3 0.04 -0.01 -0.06 -0.04 2.99 2.92 3n4tA1 ILE 248 H -0.19 0.38 -0.04 -0.55 8.25 7.85 3n4tA1 ILE 248 HA 0.10 0.11 0.38 -0.75 4.18 4.02 3n4tA1 ILE 248 HB 0.11 0.11 0.15 -0.04 1.89 2.22 3n4tA1 ILE 248 HG12 -0.21 0.02 0.11 -0.04 1.49 1.36 3n4tA1 ILE 248 HG13 -0.41 0.12 0.04 -0.04 1.21 0.92 3n4tA1 ILE 248 HG23 0.30 -0.00 -0.11 -0.04 0.93 1.07 3n4tA1 ILE 248 HD13 0.21 -0.02 -0.04 -0.04 0.88 1.00 3n4tA1 LEU 249 H -0.06 0.61 -0.18 -0.55 8.37 8.19 3n4tA1 LEU 249 HA -0.21 0.01 0.31 -0.75 4.35 3.70 3n4tA1 LEU 249 HB2 -0.17 0.11 0.14 -0.04 1.64 1.67 3n4tA1 LEU 249 HB3 -0.27 -0.09 0.00 -0.04 1.64 1.24 3n4tA1 LEU 249 HG -0.36 0.09 0.01 -0.04 1.64 1.34 3n4tA1 LEU 249 HD13 -0.25 -0.03 -0.17 -0.04 0.93 0.44 3n4tA1 LEU 249 HD23 -1.40 -0.03 -0.03 -0.04 0.89 -0.62 3n4tA1 ASN 250 H -0.05 0.46 -0.31 -0.55 8.53 8.08 3n4tA1 ASN 250 HA -0.01 0.04 0.66 -0.75 4.76 4.70 3n4tA1 ASN 250 HB2 -0.13 0.14 0.20 -0.04 2.88 3.05 3n4tA1 ASN 250 HB3 -0.14 -0.03 0.06 -0.04 2.79 2.64 3n4tA1 ASN 250 HD21 -0.06 -0.08 -0.01 -0.04 7.03 6.84 3n4tA1 ASN 250 HD22 -0.08 0.05 -0.00 -0.04 7.74 7.67 3n4tA1 HIS 251 H 0.06 0.50 -0.08 -0.55 8.41 8.35 3n4tA1 HIS 251 HA 0.03 0.08 0.68 -0.75 4.63 4.66 3n4tA1 HIS 251 HB2 0.06 0.09 0.13 -0.04 3.26 3.50 3n4tA1 HIS 251 HB3 0.06 -0.02 0.04 -0.04 3.20 3.24 3n4tA1 HIS 251 HD2 0.01 0.01 0.04 -0.04 6.97 6.98 3n4tA1 HIS 251 HE1 -0.04 -0.06 -0.02 -0.04 7.75 7.59 3n4tA1 TYR 252 H 0.29 0.46 -0.16 -0.55 8.29 8.33 3n4tA1 TYR 252 HA 0.12 0.07 0.38 -0.75 4.56 4.38 3n4tA1 TYR 252 HB2 0.26 0.01 0.09 -0.04 3.06 3.38 3n4tA1 TYR 252 HB3 0.12 0.01 0.09 -0.04 2.98 3.16 3n4tA1 TYR 252 HD2 0.19 0.02 -0.12 -0.04 7.15 7.21 3n4tA1 TYR 252 HE2 0.19 -0.02 -0.26 -0.04 6.85 6.71 3n4tA1 LYS 253 H 0.12 0.15 -0.63 -0.55 8.42 7.51 3n4tA1 LYS 253 HA 0.03 0.05 0.23 -0.75 4.32 3.88 3n4tA1 LYS 253 HB2 -0.05 0.17 -0.45 -0.04 1.87 1.49 3n4tA1 LYS 253 HB3 -0.04 -0.09 0.26 -0.04 1.79 1.88 3n4tA1 LYS 253 HG2 -0.02 -0.04 -0.02 -0.04 1.46 1.33 3n4tA1 LYS 253 HG3 -0.01 -0.06 0.02 -0.04 1.46 1.36 3n4tA1 LYS 253 HD2 0.02 0.16 -0.05 -0.04 1.69 1.78 3n4tA1 LYS 253 HD3 0.02 0.15 -0.13 -0.04 1.68 1.67 3n4tA1 LYS 253 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 3n4tA1 LYS 253 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 3n4tA1 HIS 254 H 0.22 0.46 0.01 -0.55 8.41 8.55 3n4tA1 HIS 254 HA 0.13 0.09 0.47 -0.75 4.63 4.56 3n4tA1 HIS 254 HB2 -0.02 0.11 0.06 -0.04 3.26 3.37 3n4tA1 HIS 254 HB3 -0.09 -0.07 0.00 -0.04 3.20 3.01 3n4tA1 HIS 254 HD2 -0.25 0.08 -0.07 -0.04 6.97 6.69 3n4tA1 HIS 254 HE1 -0.03 0.13 -0.02 -0.04 7.75 7.79 3n4tA1 LYS 255 H -0.19 0.16 0.18 -0.55 8.42 8.02 3n4tA1 LYS 255 HA 0.03 0.20 0.60 -0.75 4.32 4.40 3n4tA1 LYS 255 HB2 -0.04 -0.02 0.08 -0.04 1.87 1.85 3n4tA1 LYS 255 HB3 -0.00 -0.02 0.15 -0.04 1.79 1.88 3n4tA1 LYS 255 HG2 -0.05 0.13 0.08 -0.04 1.46 1.58 3n4tA1 LYS 255 HG3 -0.03 -0.02 0.04 -0.04 1.46 1.42 3n4tA1 LYS 255 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.57 3n4tA1 LYS 255 HD3 0.00 0.03 -0.34 -0.04 1.68 1.33 3n4tA1 LYS 255 HE2 -0.03 0.19 0.02 -0.04 2.99 3.13 3n4tA1 LYS 255 HE3 -0.02 -0.06 0.00 -0.04 2.99 2.87 3n4tA1 ASP 256 H 0.49 0.06 -0.29 -0.55 8.40 8.12 3n4tA1 ASP 256 HA 0.08 0.23 0.87 -0.75 4.63 5.05 3n4tA1 ASP 256 HB2 0.05 0.11 -0.23 -0.04 2.71 2.60 3n4tA1 ASP 256 HB3 0.17 -0.02 0.15 -0.04 2.70 2.96 3n4tA1 ILE 257 H 0.03 0.29 -0.04 -0.55 8.25 7.98 3n4tA1 ILE 257 HA -0.26 0.03 0.40 -0.75 4.18 3.60 3n4tA1 ILE 257 HB -0.06 0.08 0.06 -0.04 1.89 1.93 3n4tA1 ILE 257 HG12 -0.25 -0.05 -0.06 -0.04 1.49 1.08 3n4tA1 ILE 257 HG13 -0.03 0.08 -0.07 -0.04 1.21 1.15 3n4tA1 ILE 257 HG23 -0.12 -0.00 -0.11 -0.04 0.93 0.65 3n4tA1 ILE 257 HD13 -0.09 0.02 -0.05 -0.04 0.88 0.72 3n4tA1 PRO 258 HA -0.02 0.07 0.54 -0.51 4.44 4.52 3n4tA1 PRO 258 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.25 3n4tA1 PRO 258 HB3 -0.01 0.07 0.05 -0.04 2.02 2.09 3n4tA1 PRO 258 HG2 -0.01 0.10 0.04 -0.04 2.03 2.13 3n4tA1 PRO 258 HG3 -0.02 0.07 0.03 -0.04 2.03 2.08 3n4tA1 PRO 258 HD2 0.00 0.07 0.04 -0.04 3.68 3.76 3n4tA1 PRO 258 HD3 -0.02 0.13 0.07 -0.04 3.65 3.79 3n4tA1 THR 259 H 0.00 0.21 -0.36 -0.55 8.28 7.58 3n4tA1 THR 259 HA -0.03 0.07 0.52 -0.75 4.39 4.20 3n4tA1 THR 259 HB 0.06 0.19 0.15 -0.04 4.32 4.68 3n4tA1 THR 259 HG23 -0.01 0.00 -0.15 -0.04 1.22 1.01 3n4tA1 VAL 260 H -0.06 0.37 -0.01 -0.55 8.24 7.98 3n4tA1 VAL 260 HA -0.02 0.01 0.40 -0.75 4.13 3.77 3n4tA1 VAL 260 HB -0.21 0.12 0.12 -0.04 2.12 2.11 3n4tA1 VAL 260 HG13 -0.09 -0.01 -0.08 -0.04 0.97 0.75 3n4tA1 VAL 260 HG23 -0.49 0.05 0.05 -0.04 0.95 0.52 3n4tA1 LEU 261 H -0.05 0.59 -0.16 -0.55 8.37 8.21 3n4tA1 LEU 261 HA 0.03 -0.01 0.49 -0.75 4.35 4.10 3n4tA1 LEU 261 HB2 -0.04 0.15 0.15 -0.04 1.64 1.86 3n4tA1 LEU 261 HB3 0.01 0.07 -0.01 -0.04 1.64 1.66 3n4tA1 LEU 261 HG -0.08 -0.04 0.01 -0.04 1.64 1.49 3n4tA1 LEU 261 HD13 -0.04 0.00 -0.04 -0.04 0.93 0.81 3n4tA1 LEU 261 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 3n4tA1 GLU 262 H 0.02 0.54 -0.15 -0.55 8.60 8.46 3n4tA1 GLU 262 HA 0.08 0.02 0.50 -0.75 4.29 4.13 3n4tA1 GLU 262 HB2 0.00 0.05 0.15 -0.04 2.09 2.25 3n4tA1 GLU 262 HB3 -0.03 0.11 0.17 -0.04 1.99 2.20 3n4tA1 GLU 262 HG2 0.01 -0.02 -0.16 -0.04 2.34 2.13 3n4tA1 GLU 262 HG3 0.06 -0.02 0.05 -0.04 2.34 2.39 3n4tA1 LYS 263 H 0.06 0.58 -0.19 -0.55 8.42 8.32 3n4tA1 LYS 263 HA 0.29 0.03 0.38 -0.75 4.32 4.27 3n4tA1 LYS 263 HB2 0.06 0.11 0.14 -0.04 1.87 2.14 3n4tA1 LYS 263 HB3 0.06 -0.07 -0.03 -0.04 1.79 1.71 3n4tA1 LYS 263 HG2 0.12 -0.02 -0.07 -0.04 1.46 1.45 3n4tA1 LYS 263 HG3 -0.01 0.08 -0.04 -0.04 1.46 1.44 3n4tA1 LYS 263 HD2 -0.00 -0.06 -0.16 -0.04 1.69 1.43 3n4tA1 LYS 263 HD3 -0.04 -0.09 -0.08 -0.04 1.68 1.43 3n4tA1 LYS 263 HE2 -0.05 0.05 -0.07 -0.04 2.99 2.88 3n4tA1 LYS 263 HE3 -0.08 0.02 -0.11 -0.04 2.99 2.78 3n4tA1 TYR 264 H 0.19 0.57 -0.11 -0.55 8.29 8.38 3n4tA1 TYR 264 HA 0.03 -0.01 0.43 -0.75 4.56 4.26 3n4tA1 TYR 264 HB2 0.01 -0.02 0.10 -0.04 3.06 3.11 3n4tA1 TYR 264 HB3 0.01 0.13 0.19 -0.04 2.98 3.27 3n4tA1 TYR 264 HD2 0.01 0.06 -0.09 -0.04 7.15 7.08 3n4tA1 TYR 264 HE2 -0.02 -0.01 -0.08 -0.04 6.85 6.70 3n4tA1 ARG 265 H 0.20 0.58 -0.19 -0.55 8.46 8.50 3n4tA1 ARG 265 HA 0.06 -0.01 0.34 -0.75 4.34 3.97 3n4tA1 ARG 265 HB2 0.13 0.13 0.16 -0.04 1.90 2.28 3n4tA1 ARG 265 HB3 0.10 -0.03 0.03 -0.04 1.80 1.87 3n4tA1 ARG 265 HG2 0.18 -0.06 0.03 -0.04 1.67 1.78 3n4tA1 ARG 265 HG3 0.22 0.10 0.07 -0.04 1.67 2.01 3n4tA1 ARG 265 HD2 0.08 -0.00 -0.00 -0.04 3.22 3.26 3n4tA1 ARG 265 HD3 0.08 -0.04 -0.01 -0.04 3.22 3.20 3n4tA1 MET 266 H 0.13 0.43 -0.28 -0.55 8.47 8.21 3n4tA1 MET 266 HA 0.20 0.05 0.53 -0.75 4.52 4.55 3n4tA1 MET 266 HB2 0.23 0.06 0.10 -0.04 2.15 2.50 3n4tA1 MET 266 HB3 0.07 0.10 0.10 -0.04 2.03 2.26 3n4tA1 MET 266 HG2 0.08 -0.02 0.04 -0.04 2.63 2.69 3n4tA1 MET 266 HG3 -0.54 0.00 -0.01 -0.04 2.56 1.97 3n4tA1 MET 266 HE3 -0.85 -0.00 -0.04 -0.04 2.10 1.16 3n4tA1 LYS 267 H 0.00 0.52 -0.12 -0.55 8.42 8.26 3n4tA1 LYS 267 HA 0.14 0.01 0.37 -0.75 4.32 4.08 3n4tA1 LYS 267 HB2 -0.02 0.11 0.12 -0.04 1.87 2.05 3n4tA1 LYS 267 HB3 -0.15 0.05 0.07 -0.04 1.79 1.72 3n4tA1 LYS 267 HG2 0.10 -0.05 -0.01 -0.04 1.46 1.46 3n4tA1 LYS 267 HG3 0.07 -0.01 -0.00 -0.04 1.46 1.47 3n4tA1 LYS 267 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.51 3n4tA1 LYS 267 HD3 -0.11 0.00 -0.11 -0.04 1.68 1.42 3n4tA1 LYS 267 HE2 -0.03 0.00 -0.09 -0.04 2.99 2.83 3n4tA1 LYS 267 HE3 0.05 -0.01 -0.06 -0.04 2.99 2.93 3n4tA1 GLU 268 H -0.21 0.58 -0.16 -0.55 8.60 8.26 3n4tA1 GLU 268 HA -0.12 -0.00 0.39 -0.75 4.29 3.80 3n4tA1 GLU 268 HB2 -0.49 0.08 0.11 -0.04 2.09 1.74 3n4tA1 GLU 268 HB3 -0.10 0.12 0.11 -0.04 1.99 2.08 3n4tA1 GLU 268 HG2 -0.04 0.02 -0.09 -0.04 2.34 2.18 3n4tA1 GLU 268 HG3 -0.13 -0.04 0.03 -0.04 2.34 2.16 3n4tA1 LYS 269 H 0.05 0.45 -0.13 -0.55 8.42 8.23 3n4tA1 LYS 269 HA -0.04 0.03 0.49 -0.75 4.32 4.05 3n4tA1 LYS 269 HB2 0.14 0.13 0.14 -0.04 1.87 2.23 3n4tA1 LYS 269 HB3 -0.38 -0.05 0.05 -0.04 1.79 1.38 3n4tA1 LYS 269 HG2 -0.10 -0.04 0.06 -0.04 1.46 1.34 3n4tA1 LYS 269 HG3 -0.00 0.10 0.12 -0.04 1.46 1.64 3n4tA1 LYS 269 HD2 0.10 0.01 0.01 -0.04 1.69 1.77 3n4tA1 LYS 269 HD3 -0.18 -0.02 0.02 -0.04 1.68 1.46 3n4tA1 LYS 269 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.92 3n4tA1 LYS 269 HE3 0.03 0.01 -0.00 -0.04 2.99 2.98 3n4tA1 TYR 270 H 0.33 0.34 -0.53 -0.55 8.29 7.88 3n4tA1 TYR 270 HA 0.59 0.03 0.36 -0.75 4.56 4.79 3n4tA1 TYR 270 HB2 0.22 0.19 0.07 -0.04 3.06 3.50 3n4tA1 TYR 270 HB3 0.20 0.04 0.09 -0.04 2.98 3.26 3n4tA1 TYR 270 HD2 0.02 0.04 -0.07 -0.04 7.15 7.10 3n4tA1 TYR 270 HE2 -0.39 0.00 -0.04 -0.04 6.85 6.38 3n4tA1 TRP 271 H 0.33 0.45 -0.31 -0.55 7.97 7.89 3n4tA1 TRP 271 HA 0.03 -0.04 0.33 -0.75 4.62 4.19 3n4tA1 TRP 271 HB2 -0.03 0.11 0.13 -0.04 3.23 3.40 3n4tA1 TRP 271 HB3 -0.09 0.09 0.10 -0.04 3.23 3.29 3n4tA1 TRP 271 HD1 -0.15 0.04 -0.06 -0.04 7.22 7.01 3n4tA1 TRP 271 HE1 -0.27 0.00 -0.05 -0.04 10.20 9.84 3n4tA1 TRP 271 HE3 0.08 0.03 0.01 -0.04 7.59 7.66 3n4tA1 TRP 271 HZ2 -0.43 0.00 -0.05 -0.04 7.44 6.93 3n4tA1 TRP 271 HZ3 0.23 0.01 -0.04 -0.04 7.13 7.29 3n4tA1 TRP 271 HH2 -0.00 0.00 -0.05 -0.04 7.19 7.09 3n4tA1 SER 272 H -0.10 0.31 -0.20 -0.55 8.46 7.93 3n4tA1 SER 272 HA -0.42 -0.00 0.44 -0.75 4.49 3.75 3n4tA1 SER 272 HB2 -0.70 0.09 0.04 -0.04 3.95 3.34 3n4tA1 SER 272 HB3 -0.56 0.04 0.01 -0.04 3.93 3.38 3n4tA1 PHE 273 H -0.36 0.33 -0.26 -0.55 8.34 7.50 3n4tA1 PHE 273 HA -0.21 0.04 0.56 -0.75 4.62 4.25 3n4tA1 PHE 273 HB2 -0.83 0.12 0.11 -0.04 3.15 2.51 3n4tA1 PHE 273 HB3 -0.20 -0.04 0.03 -0.04 3.06 2.81 3n4tA1 PHE 273 HD2 -0.16 0.01 0.03 -0.04 7.28 7.12 3n4tA1 PHE 273 HE2 -0.03 0.04 -0.03 -0.04 7.38 7.32 3n4tA1 PHE 273 HZ 0.04 0.02 -0.00 -0.04 7.32 7.34 3n4tA1 GLU 274 H -0.19 0.48 0.01 -0.55 8.60 8.36 3n4tA1 GLU 274 HA -0.28 -0.01 0.50 -0.75 4.29 3.74 3n4tA1 GLU 274 HB2 -0.46 0.15 0.15 -0.04 2.09 1.89 3n4tA1 GLU 274 HB3 0.01 -0.06 0.02 -0.04 1.99 1.92 3n4tA1 GLU 274 HG2 0.36 0.10 0.02 -0.04 2.34 2.78 3n4tA1 GLU 274 HG3 0.71 0.00 -0.03 -0.04 2.34 2.98 3n4tA1 LYS 275 H -0.66 0.65 -0.23 -0.55 8.42 7.63 3n4tA1 LYS 275 HA -0.38 -0.05 0.33 -0.75 4.32 3.46 3n4tA1 LYS 275 HB2 -0.55 0.17 0.17 -0.04 1.87 1.62 3n4tA1 LYS 275 HB3 -0.38 0.11 0.01 -0.04 1.79 1.49 3n4tA1 LYS 275 HG2 -1.52 -0.09 -0.02 -0.04 1.46 -0.21 3n4tA1 LYS 275 HG3 -1.79 0.15 -0.04 -0.04 1.46 -0.26 3n4tA1 LYS 275 HD2 -0.53 0.01 0.01 -0.04 1.69 1.14 3n4tA1 LYS 275 HD3 -0.71 -0.03 -0.05 -0.04 1.68 0.85 3n4tA1 LYS 275 HE2 -0.63 0.00 -0.21 -0.04 2.99 2.11 3n4tA1 LYS 275 HE3 -0.34 0.00 -0.14 -0.04 2.99 2.46 3n4tA1 ILE 276 H -0.23 0.43 -0.11 -0.55 8.25 7.79 3n4tA1 ILE 276 HA -0.03 0.01 0.51 -0.75 4.18 3.92 3n4tA1 ILE 276 HB -0.04 0.11 0.19 -0.04 1.89 2.10 3n4tA1 ILE 276 HG12 -0.28 0.19 0.08 -0.04 1.49 1.45 3n4tA1 ILE 276 HG13 -0.18 -0.02 -0.05 -0.04 1.21 0.92 3n4tA1 ILE 276 HG23 0.06 -0.01 -0.16 -0.04 0.93 0.78 3n4tA1 ILE 276 HD13 -0.48 0.01 0.01 -0.04 0.88 0.38 3n4tA1 ILE 277 H -0.07 0.64 -0.09 -0.55 8.25 8.19 3n4tA1 ILE 277 HA 0.04 0.04 0.38 -0.75 4.18 3.88 3n4tA1 ILE 277 HB -0.23 0.06 0.20 -0.04 1.89 1.87 3n4tA1 ILE 277 HG12 -0.01 -0.03 -0.01 -0.04 1.49 1.40 3n4tA1 ILE 277 HG13 -0.00 0.05 0.05 -0.04 1.21 1.26 3n4tA1 ILE 277 HG23 -0.09 -0.01 -0.10 -0.04 0.93 0.68 3n4tA1 ILE 277 HD13 -0.00 0.00 -0.00 -0.04 0.88 0.84 3n4tA1 TYR 278 H -0.10 0.81 0.12 -0.55 8.29 8.57 3n4tA1 TYR 278 HA 0.23 -0.01 0.46 -0.75 4.56 4.49 3n4tA1 TYR 278 HB2 0.42 0.09 0.07 -0.04 3.06 3.60 3n4tA1 TYR 278 HB3 0.53 -0.06 -0.00 -0.04 2.98 3.40 3n4tA1 TYR 278 HD2 0.19 -0.02 -0.06 -0.04 7.15 7.22 3n4tA1 TYR 278 HE2 0.30 -0.00 -0.02 -0.04 6.85 7.08 3n4tA1 GLY 279 H 0.37 0.52 -0.32 -0.55 8.43 8.45 3n4tA1 GLY 279 HA2 0.27 -0.13 0.48 -0.51 4.01 4.13 3n4tA1 GLY 279 HA3 0.37 0.10 0.31 -0.51 4.01 4.28 3n4tA1 LYS 280 H 0.19 0.62 -0.17 -0.55 8.42 8.49 3n4tA1 LYS 280 HA -0.05 -0.00 0.47 -0.75 4.32 3.99 3n4tA1 LYS 280 HB2 0.11 0.10 0.17 -0.04 1.87 2.21 3n4tA1 LYS 280 HB3 0.04 0.05 0.17 -0.04 1.79 2.00 3n4tA1 LYS 280 HG2 -0.02 -0.03 0.00 -0.04 1.46 1.37 3n4tA1 LYS 280 HG3 -0.06 -0.00 -0.06 -0.04 1.46 1.30 3n4tA1 LYS 280 HD2 -0.24 -0.02 0.04 -0.04 1.69 1.43 3n4tA1 LYS 280 HD3 -0.33 -0.00 0.02 -0.04 1.68 1.32 3n4tA1 LYS 280 HE2 -0.10 0.01 0.01 -0.04 2.99 2.87 3n4tA1 LYS 280 HE3 -0.11 -0.01 0.01 -0.04 2.99 2.84 3n4tA1 GLU 281 H 0.05 0.72 0.08 -0.55 8.60 8.90 3n4tA1 GLU 281 HA -0.09 0.05 0.43 -0.75 4.29 3.92 3n4tA1 GLU 281 HB2 0.01 -0.03 0.13 -0.04 2.09 2.15 3n4tA1 GLU 281 HB3 -0.19 -0.06 0.03 -0.04 1.99 1.73 3n4tA1 GLU 281 HG2 -0.04 -0.02 0.02 -0.04 2.34 2.26 3n4tA1 GLU 281 HG3 0.01 0.17 0.08 -0.04 2.34 2.56 3n4tA1 TYR 282 H 0.01 0.73 0.06 -0.55 8.29 8.54 3n4tA1 TYR 282 HA -0.30 0.08 0.60 -0.75 4.56 4.18 3n4tA1 TYR 282 HB2 -0.78 0.12 0.09 -0.04 3.06 2.45 3n4tA1 TYR 282 HB3 -1.20 -0.03 0.07 -0.04 2.98 1.77 3n4tA1 TYR 282 HD2 -0.13 0.07 0.08 -0.04 7.15 7.12 3n4tA1 TYR 282 HE2 -0.04 0.02 -0.08 -0.04 6.85 6.71 3n4tA1 GLY 283 H -0.10 0.26 -0.56 -0.55 8.43 7.48 3n4tA1 GLY 283 HA2 -0.04 0.07 0.29 -0.51 4.01 3.83 3n4tA1 GLY 283 HA3 -0.04 0.06 0.50 -0.51 4.01 4.03 3n4tA1 TYR 284 H -0.21 0.16 -0.06 -0.55 8.29 7.62 3n4tA1 TYR 284 HA -0.09 0.15 0.87 -0.75 4.56 4.73 3n4tA1 TYR 284 HB2 -0.30 -0.06 0.22 -0.04 3.06 2.88 3n4tA1 TYR 284 HB3 -0.39 -0.12 0.08 -0.04 2.98 2.51 3n4tA1 TYR 284 HD2 -1.25 0.01 -0.17 -0.04 7.15 5.70 3n4tA1 TYR 284 HE2 -0.56 0.02 -0.04 -0.04 6.85 6.23 3n4tA1 MET 285 H 0.11 0.32 0.14 -0.55 8.47 8.48 3n4tA1 MET 285 HA 0.18 0.10 0.41 -0.75 4.52 4.45 3n4tA1 MET 285 HB2 0.06 0.03 0.10 -0.04 2.15 2.30 3n4tA1 MET 285 HB3 0.09 -0.01 0.06 -0.04 2.03 2.13 3n4tA1 MET 285 HG2 0.02 0.13 -0.02 -0.04 2.63 2.72 3n4tA1 MET 285 HG3 -0.01 0.02 0.01 -0.04 2.56 2.55 3n4tA1 MET 285 HE3 -0.15 0.03 -0.03 -0.04 2.10 1.91 3n4tA1 ASP 286 H 0.13 0.12 -0.12 -0.55 8.40 7.98 3n4tA1 ASP 286 HA 0.13 0.12 0.55 -0.75 4.63 4.67 3n4tA1 ASP 286 HB2 0.15 0.05 0.02 -0.04 2.71 2.88 3n4tA1 ASP 286 HB3 0.09 0.04 0.08 -0.04 2.70 2.86 3n4tA1 TRP 287 H 0.43 0.11 -0.29 -0.55 7.97 7.68 3n4tA1 TRP 287 HA 0.01 0.05 0.41 -0.75 4.62 4.33 3n4tA1 TRP 287 HB2 0.20 0.19 0.19 -0.04 3.23 3.77 3n4tA1 TRP 287 HB3 0.06 0.12 0.03 -0.04 3.23 3.39 3n4tA1 TRP 287 HD1 0.05 -0.08 -0.12 -0.04 7.22 7.03 3n4tA1 TRP 287 HE1 0.05 0.02 -0.04 -0.04 10.20 10.19 3n4tA1 TRP 287 HE3 0.15 -0.01 -0.11 -0.04 7.59 7.58 3n4tA1 TRP 287 HZ2 0.15 0.00 -0.03 -0.04 7.44 7.52 3n4tA1 TRP 287 HZ3 0.09 -0.01 -0.08 -0.04 7.13 7.09 3n4tA1 TRP 287 HH2 0.15 -0.01 -0.04 -0.04 7.19 7.25 3n4tA1 TYR 288 H 0.38 0.38 -0.05 -0.55 8.29 8.46 3n4tA1 TYR 288 HA 0.05 0.08 0.38 -0.75 4.56 4.31 3n4tA1 TYR 288 HB2 0.08 0.03 -0.01 -0.04 3.06 3.12 3n4tA1 TYR 288 HB3 0.07 0.00 0.12 -0.04 2.98 3.13 3n4tA1 TYR 288 HD2 0.02 0.09 -0.03 -0.04 7.15 7.19 3n4tA1 TYR 288 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 3n4tA1 GLU 289 H 0.22 0.61 -0.10 -0.55 8.60 8.79 3n4tA1 GLU 289 HA -0.05 0.03 0.36 -0.75 4.29 3.88 3n4tA1 GLU 289 HB2 0.09 0.09 0.13 -0.04 2.09 2.37 3n4tA1 GLU 289 HB3 0.04 -0.03 0.02 -0.04 1.99 1.98 3n4tA1 GLU 289 HG2 0.23 0.06 0.09 -0.04 2.34 2.68 3n4tA1 GLU 289 HG3 0.10 -0.03 0.02 -0.04 2.34 2.39 3n4tA1 GLU 290 H 0.02 0.34 -0.50 -0.55 8.60 7.92 3n4tA1 GLU 290 HA -0.05 0.03 0.44 -0.75 4.29 3.96 3n4tA1 GLU 290 HB2 0.02 0.12 0.13 -0.04 2.09 2.32 3n4tA1 GLU 290 HB3 -0.06 0.09 0.17 -0.04 1.99 2.15 3n4tA1 GLU 290 HG2 -0.12 -0.02 -0.18 -0.04 2.34 1.98 3n4tA1 GLU 290 HG3 -0.05 -0.03 0.02 -0.04 2.34 2.24 3n4tA1 GLY 291 H -0.18 0.56 -0.04 -0.55 8.43 8.22 3n4tA1 GLY 291 HA2 -0.29 -0.01 0.57 -0.51 4.01 3.77 3n4tA1 GLY 291 HA3 -0.32 0.17 0.38 -0.51 4.01 3.73 3n4tA1 LEU 292 H -0.33 0.62 -0.08 -0.55 8.37 8.04 3n4tA1 LEU 292 HA -0.26 -0.01 0.37 -0.75 4.35 3.70 3n4tA1 LEU 292 HB2 -0.61 0.01 0.08 -0.04 1.64 1.07 3n4tA1 LEU 292 HB3 -0.30 0.07 0.12 -0.04 1.64 1.49 3n4tA1 LEU 292 HG -0.12 0.03 -0.23 -0.04 1.64 1.28 3n4tA1 LEU 292 HD13 -0.12 -0.01 0.02 -0.04 0.93 0.78 3n4tA1 LEU 292 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.73 3n4tA1 ASN 293 H -0.14 0.48 -0.34 -0.55 8.53 7.98 3n4tA1 ASN 293 HA -0.08 0.04 0.54 -0.75 4.76 4.50 3n4tA1 ASN 293 HB2 -0.06 0.08 0.14 -0.04 2.88 3.01 3n4tA1 ASN 293 HB3 -0.08 0.10 0.16 -0.04 2.79 2.93 3n4tA1 ASN 293 HD21 -0.02 -0.04 -0.02 -0.04 7.03 6.91 3n4tA1 ASN 293 HD22 -0.03 0.00 0.00 -0.04 7.74 7.68 3n4tA1 GLU 294 H -0.15 0.46 -0.13 -0.55 8.60 8.22 3n4tA1 GLU 294 HA -0.11 0.02 0.41 -0.75 4.29 3.86 3n4tA1 GLU 294 HB2 -0.23 0.05 0.21 -0.04 2.09 2.09 3n4tA1 GLU 294 HB3 -0.16 -0.06 0.09 -0.04 1.99 1.82 3n4tA1 GLU 294 HG2 -0.09 -0.06 0.05 -0.04 2.34 2.20 3n4tA1 GLU 294 HG3 -0.12 0.28 0.17 -0.04 2.34 2.63 3n4tA1 ILE 295 H -0.21 0.53 -0.26 -0.55 8.25 7.75 3n4tA1 ILE 295 HA -0.21 0.04 0.44 -0.75 4.18 3.69 3n4tA1 ILE 295 HB -0.19 0.10 0.10 -0.04 1.89 1.85 3n4tA1 ILE 295 HG12 -0.72 -0.04 -0.04 -0.04 1.49 0.64 3n4tA1 ILE 295 HG13 -0.54 0.07 -0.06 -0.04 1.21 0.64 3n4tA1 ILE 295 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.70 3n4tA1 ILE 295 HD13 -0.44 -0.04 -0.19 -0.04 0.88 0.18 3n4tA1 ARG 296 H -0.10 0.48 -0.20 -0.55 8.46 8.09 3n4tA1 ARG 296 HA -0.04 -0.05 0.41 -0.75 4.34 3.91 3n4tA1 ARG 296 HB2 -0.06 0.15 0.17 -0.04 1.90 2.12 3n4tA1 ARG 296 HB3 -0.04 -0.09 0.16 -0.04 1.80 1.80 3n4tA1 ARG 296 HG2 -0.03 -0.10 0.10 -0.04 1.67 1.59 3n4tA1 ARG 296 HG3 -0.06 0.13 0.10 -0.04 1.67 1.80 3n4tA1 ARG 296 HD2 -0.04 -0.01 -0.00 -0.04 3.22 3.13 3n4tA1 ARG 296 HD3 -0.02 -0.07 0.06 -0.04 3.22 3.14 3n4tA1 SER 297 H -0.08 0.24 -1.21 -0.55 8.46 6.87 3n4tA1 SER 297 HA -0.04 0.15 0.71 -0.75 4.49 4.55 3n4tA1 SER 297 HB2 -0.06 0.11 0.04 -0.04 3.95 4.00 3n4tA1 SER 297 HB3 -0.04 -0.09 0.05 -0.04 3.93 3.81