============================================================================= 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 -16.748 5.689 47.011 -99.200 -91.000 PHE 6 1.000 -13.732 14.424 52.799 -99.200 -91.000 TYR 17 0.840 -11.241 -2.908 59.516 -99.200 -91.000 PHE 20 1.000 -9.049 3.455 62.096 -99.200 -91.000 TYR 37 0.840 -11.731 9.166 50.361 -99.200 -91.000 PHE 43 1.000 -3.577 3.424 59.793 -99.200 -91.000 PHE 45 1.000 -8.641 3.265 55.662 -99.200 -91.000 PHE 47 1.000 -13.508 3.880 50.796 -99.200 -91.000 HIS 50 0.900 -13.275 1.803 37.311 -99.200 -91.000 PHE 58 1.000 -9.419 -10.037 45.657 -99.200 -91.000 HIS 68 0.900 5.038 -7.300 55.342 -99.200 -91.000 PHE 80 1.000 -7.469 0.143 59.142 -99.200 -91.000 TYR 88 0.840 -17.568 -1.229 43.088 -99.200 -91.000 PHE 92 1.000 -12.966 -0.485 53.629 -99.200 -91.000 PHE 95 1.000 -3.533 -0.306 50.226 -99.200 -91.000 PHE 126 1.000 11.029 -1.966 44.126 -99.200 -91.000 HIS 131 0.900 11.729 -6.432 36.819 -99.200 -91.000 PHE 138 1.000 2.873 -14.086 42.401 -99.200 -91.000 PHE 146 1.000 1.878 -6.864 25.044 -99.200 -91.000 PHE 176 1.000 0.774 -0.115 15.672 -99.200 -91.000 TYR 177 0.840 -4.398 -3.446 17.133 -99.200 -91.000 TYR 186 0.840 6.418 -5.702 19.742 -99.200 -91.000 PHE 187 1.000 3.131 -10.729 20.926 -99.200 -91.000 TYR 189 0.840 6.859 -11.315 28.178 -99.200 -91.000 TYR 190 0.840 13.902 -16.332 29.180 -99.200 -91.000 HIS 195 0.900 4.630 -0.152 40.424 -99.200 -91.000 PHE 198 1.000 9.696 1.210 39.280 -99.200 -91.000 HIS 202 0.900 2.232 5.685 40.574 -99.200 -91.000 PHE 205 1.000 15.090 12.022 46.942 -99.200 -91.000 PHE 218 1.000 4.033 -2.313 44.749 -99.200 -91.000 PHE 230 1.000 14.385 -1.951 33.413 -99.200 -91.000 TYR 240 0.840 12.255 9.381 37.187 -99.200 -91.000 PHE 244 1.000 17.309 8.319 36.890 -99.200 -91.000 HIS 251 0.900 24.042 1.898 38.553 -99.200 -91.000 TYR 252 0.840 16.959 -5.200 35.598 -99.200 -91.000 HIS 254 0.900 17.491 -5.107 29.348 -99.200 -91.000 TYR 264 0.840 9.688 5.319 24.878 -99.200 -91.000 TYR 270 0.840 -1.740 -1.195 21.628 -99.200 -91.000 TRP 271 1.040 -1.188 7.107 25.879 -99.200 -91.000 TRP6 271 1.020 -2.059 5.568 27.455 -99.200 -91.000 PHE 273 1.000 -4.205 2.134 17.274 -99.200 -91.000 TYR 278 0.840 -7.268 1.579 28.963 -99.200 -91.000 TYR 282 0.840 -11.083 4.549 32.684 -99.200 -91.000 TYR 284 0.840 -11.694 9.415 32.009 -99.200 -91.000 TRP 287 1.040 -7.791 10.230 28.488 -99.200 -91.000 TRP6 287 1.020 -7.000 8.226 29.466 -99.200 -91.000 TYR 288 0.840 -14.025 7.652 20.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n4vA1 MET 1 HA 0.14 -0.07 0.31 -0.75 4.52 4.15 3n4vA1 MET 1 HB2 0.07 -0.03 0.14 -0.04 2.15 2.29 3n4vA1 MET 1 HB3 0.07 0.01 0.01 -0.04 2.03 2.08 3n4vA1 MET 1 HG2 0.12 -0.03 0.12 -0.04 2.63 2.80 3n4vA1 MET 1 HG3 0.12 0.10 0.11 -0.04 2.56 2.85 3n4vA1 MET 1 HE3 0.06 0.02 -0.04 -0.04 2.10 2.10 3n4vA1 ARG 2 H 0.12 0.42 0.27 -0.55 8.46 8.72 3n4vA1 ARG 2 HA -0.03 0.02 0.39 -0.75 4.34 3.96 3n4vA1 ARG 2 HB2 0.10 -0.00 0.16 -0.04 1.90 2.12 3n4vA1 ARG 2 HB3 0.08 -0.03 0.15 -0.04 1.80 1.96 3n4vA1 ARG 2 HG2 -0.61 -0.00 -0.10 -0.04 1.67 0.92 3n4vA1 ARG 2 HG3 -0.20 -0.04 0.12 -0.04 1.67 1.51 3n4vA1 ARG 2 HD2 0.02 -0.04 -0.00 -0.04 3.22 3.15 3n4vA1 ARG 2 HD3 0.14 0.09 -0.03 -0.04 3.22 3.38 3n4vA1 THR 3 H -0.20 0.20 0.22 -0.55 8.28 7.95 3n4vA1 THR 3 HA -0.03 0.13 0.72 -0.75 4.39 4.46 3n4vA1 THR 3 HB -0.03 0.16 -0.12 -0.04 4.32 4.29 3n4vA1 THR 3 HG23 -0.06 -0.02 -0.04 -0.04 1.22 1.06 3n4vA1 TYR 4 H 0.13 0.21 0.11 -0.55 8.29 8.19 3n4vA1 TYR 4 HA -0.05 0.19 1.05 -0.75 4.56 4.99 3n4vA1 TYR 4 HB2 -0.02 -0.03 -0.04 -0.04 3.06 2.94 3n4vA1 TYR 4 HB3 -0.22 0.03 -0.04 -0.04 2.98 2.71 3n4vA1 TYR 4 HD2 0.01 -0.04 -0.14 -0.04 7.15 6.93 3n4vA1 TYR 4 HE2 0.22 0.05 -0.22 -0.04 6.85 6.85 3n4vA1 THR 5 H -0.01 0.13 0.16 -0.55 8.28 8.01 3n4vA1 THR 5 HA -0.11 0.25 0.87 -0.75 4.39 4.65 3n4vA1 THR 5 HB 0.00 -0.05 0.15 -0.04 4.32 4.39 3n4vA1 THR 5 HG23 -0.02 0.06 0.01 -0.04 1.22 1.23 3n4vA1 PHE 6 H -0.05 0.23 0.13 -0.55 8.34 8.10 3n4vA1 PHE 6 HA -0.16 0.11 0.37 -0.75 4.62 4.19 3n4vA1 PHE 6 HB2 -0.04 -0.01 0.11 -0.04 3.15 3.18 3n4vA1 PHE 6 HB3 -0.08 0.06 -0.02 -0.04 3.06 2.99 3n4vA1 PHE 6 HD2 -0.01 -0.02 -0.00 -0.04 7.28 7.21 3n4vA1 PHE 6 HE2 0.12 -0.01 -0.14 -0.04 7.38 7.30 3n4vA1 PHE 6 HZ 0.05 -0.06 0.01 -0.04 7.32 7.28 3n4vA1 ASP 7 H 0.05 0.06 -0.25 -0.55 8.40 7.71 3n4vA1 ASP 7 HA -0.02 0.15 0.40 -0.75 4.63 4.40 3n4vA1 ASP 7 HB2 0.01 -0.04 0.09 -0.04 2.71 2.73 3n4vA1 ASP 7 HB3 -0.01 0.07 -0.06 -0.04 2.70 2.66 3n4vA1 GLN 8 H -0.04 0.03 -0.13 -0.55 8.47 7.79 3n4vA1 GLN 8 HA -0.02 0.09 0.36 -0.75 4.36 4.04 3n4vA1 GLN 8 HB2 0.01 0.01 0.12 -0.04 2.15 2.25 3n4vA1 GLN 8 HB3 0.07 0.09 0.03 -0.04 2.02 2.17 3n4vA1 GLN 8 HG2 0.00 0.08 0.06 -0.04 2.40 2.51 3n4vA1 GLN 8 HG3 -0.01 -0.10 0.09 -0.04 2.39 2.33 3n4vA1 GLN 8 HE21 -0.06 0.09 0.07 -0.04 6.97 7.02 3n4vA1 GLN 8 HE22 -0.02 0.02 0.04 -0.04 7.69 7.69 3n4vA1 VAL 9 H -0.24 0.32 -0.47 -0.55 8.24 7.30 3n4vA1 VAL 9 HA -0.72 0.07 0.42 -0.75 4.13 3.15 3n4vA1 VAL 9 HB -0.51 0.16 0.10 -0.04 2.12 1.83 3n4vA1 VAL 9 HG13 -1.16 -0.01 -0.20 -0.04 0.97 -0.43 3n4vA1 VAL 9 HG23 -1.14 0.06 -0.10 -0.04 0.95 -0.27 3n4vA1 GLU 10 H -0.21 0.57 0.03 -0.55 8.60 8.44 3n4vA1 GLU 10 HA -0.23 -0.00 0.36 -0.75 4.29 3.66 3n4vA1 GLU 10 HB2 -0.10 0.08 0.15 -0.04 2.09 2.18 3n4vA1 GLU 10 HB3 -0.11 -0.00 0.02 -0.04 1.99 1.85 3n4vA1 GLU 10 HG2 -0.17 -0.06 0.00 -0.04 2.34 2.07 3n4vA1 GLU 10 HG3 -0.10 0.20 0.07 -0.04 2.34 2.47 3n4vA1 LYS 11 H -0.09 0.39 -0.47 -0.55 8.42 7.69 3n4vA1 LYS 11 HA -0.02 0.08 0.44 -0.75 4.32 4.06 3n4vA1 LYS 11 HB2 0.00 -0.02 0.05 -0.04 1.87 1.87 3n4vA1 LYS 11 HB3 -0.02 -0.01 0.02 -0.04 1.79 1.74 3n4vA1 LYS 11 HG2 -0.02 0.06 0.13 -0.04 1.46 1.58 3n4vA1 LYS 11 HG3 0.02 0.03 -0.12 -0.04 1.46 1.35 3n4vA1 LYS 11 HD2 0.01 0.01 -0.04 -0.04 1.69 1.62 3n4vA1 LYS 11 HD3 -0.01 -0.03 -0.08 -0.04 1.68 1.52 3n4vA1 LYS 11 HE2 0.01 -0.03 0.03 -0.04 2.99 2.95 3n4vA1 LYS 11 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 3n4vA1 ALA 12 H -0.03 0.42 -0.09 -0.55 8.40 8.15 3n4vA1 ALA 12 HA 0.14 0.05 0.55 -0.75 4.34 4.33 3n4vA1 ALA 12 HB3 0.26 0.02 0.09 -0.04 1.41 1.73 3n4vA1 ILE 13 H -0.13 0.39 -0.24 -0.55 8.25 7.71 3n4vA1 ILE 13 HA -0.01 0.05 0.43 -0.75 4.18 3.90 3n4vA1 ILE 13 HB -0.23 0.12 0.03 -0.04 1.89 1.77 3n4vA1 ILE 13 HG12 -0.97 -0.06 -0.12 -0.04 1.49 0.30 3n4vA1 ILE 13 HG13 -0.43 0.14 -0.02 -0.04 1.21 0.87 3n4vA1 ILE 13 HG23 -0.16 -0.00 -0.16 -0.04 0.93 0.57 3n4vA1 ILE 13 HD13 -0.92 -0.04 -0.15 -0.04 0.88 -0.26 3n4vA1 GLU 14 H 0.00 0.38 -0.14 -0.55 8.60 8.29 3n4vA1 GLU 14 HA 0.12 0.20 0.29 -0.75 4.29 4.14 3n4vA1 GLU 14 HB2 0.02 0.04 0.16 -0.04 2.09 2.27 3n4vA1 GLU 14 HB3 0.04 -0.02 -0.12 -0.04 1.99 1.84 3n4vA1 GLU 14 HG2 0.01 0.05 0.03 -0.04 2.34 2.38 3n4vA1 GLU 14 HG3 -0.03 0.11 0.09 -0.04 2.34 2.46 3n4vA1 GLN 15 H 0.08 0.49 -0.23 -0.55 8.47 8.27 3n4vA1 GLN 15 HA 0.06 -0.04 0.29 -0.75 4.36 3.92 3n4vA1 GLN 15 HB2 0.12 0.12 0.19 -0.04 2.15 2.54 3n4vA1 GLN 15 HB3 0.11 0.01 0.00 -0.04 2.02 2.10 3n4vA1 GLN 15 HG2 0.05 -0.03 0.06 -0.04 2.40 2.43 3n4vA1 GLN 15 HG3 0.06 -0.01 0.05 -0.04 2.39 2.45 3n4vA1 GLN 15 HE21 0.04 -0.02 -0.00 -0.04 6.97 6.95 3n4vA1 GLN 15 HE22 0.04 -0.03 -0.00 -0.04 7.69 7.66 3n4vA1 LEU 16 H 0.20 0.24 -0.30 -0.55 8.37 7.97 3n4vA1 LEU 16 HA -0.04 0.25 1.18 -0.75 4.35 4.99 3n4vA1 LEU 16 HB2 -0.24 -0.02 0.20 -0.04 1.64 1.54 3n4vA1 LEU 16 HB3 -0.03 -0.04 0.02 -0.04 1.64 1.55 3n4vA1 LEU 16 HG 0.04 0.08 0.05 -0.04 1.64 1.77 3n4vA1 LEU 16 HD13 0.05 -0.04 -0.03 -0.04 0.93 0.87 3n4vA1 LEU 16 HD23 0.57 -0.01 0.02 -0.04 0.89 1.43 3n4vA1 TYR 17 H 0.24 0.43 -0.26 -0.55 8.29 8.15 3n4vA1 TYR 17 HA 0.13 0.10 0.75 -0.75 4.56 4.79 3n4vA1 TYR 17 HB2 0.24 0.17 0.14 -0.04 3.06 3.57 3n4vA1 TYR 17 HB3 0.29 -0.18 0.14 -0.04 2.98 3.19 3n4vA1 TYR 17 HD2 0.22 -0.01 -0.03 -0.04 7.15 7.29 3n4vA1 TYR 17 HE2 0.10 0.13 0.06 -0.04 6.85 7.10 3n4vA1 PRO 18 HA 0.09 0.11 0.30 -0.51 4.44 4.43 3n4vA1 PRO 18 HB2 0.05 -0.04 -0.04 -0.04 2.28 2.21 3n4vA1 PRO 18 HB3 0.04 0.01 0.06 -0.04 2.02 2.10 3n4vA1 PRO 18 HG2 0.02 -0.03 0.03 -0.04 2.03 2.01 3n4vA1 PRO 18 HG3 0.02 0.20 0.02 -0.04 2.03 2.23 3n4vA1 PRO 18 HD2 0.06 -0.03 0.07 -0.04 3.68 3.74 3n4vA1 PRO 18 HD3 -0.01 0.28 -0.41 -0.04 3.65 3.46 3n4vA1 ASP 19 H 0.16 0.10 -0.25 -0.55 8.40 7.86 3n4vA1 ASP 19 HA 0.09 0.15 0.60 -0.75 4.63 4.72 3n4vA1 ASP 19 HB2 0.14 0.01 -0.04 -0.04 2.71 2.78 3n4vA1 ASP 19 HB3 0.10 -0.02 0.09 -0.04 2.70 2.83 3n4vA1 PHE 20 H 0.32 0.40 -0.41 -0.55 8.34 8.10 3n4vA1 PHE 20 HA 0.11 0.04 0.58 -0.75 4.62 4.60 3n4vA1 PHE 20 HB2 0.26 -0.05 0.00 -0.04 3.15 3.33 3n4vA1 PHE 20 HB3 0.12 0.18 0.06 -0.04 3.06 3.39 3n4vA1 PHE 20 HD2 -0.04 0.02 -0.08 -0.04 7.28 7.14 3n4vA1 PHE 20 HE2 -0.13 -0.04 -0.10 -0.04 7.38 7.07 3n4vA1 PHE 20 HZ 0.11 -0.06 -0.13 -0.04 7.32 7.20 3n4vA1 THR 21 H -0.16 0.14 0.14 -0.55 8.28 7.86 3n4vA1 THR 21 HA -0.21 0.19 0.77 -0.75 4.39 4.37 3n4vA1 THR 21 HB -0.10 -0.04 0.13 -0.04 4.32 4.27 3n4vA1 THR 21 HG23 -0.10 -0.02 -0.22 -0.04 1.22 0.84 3n4vA1 ILE 22 H -0.28 0.24 0.09 -0.55 8.25 7.75 3n4vA1 ILE 22 HA -0.39 0.07 0.79 -0.75 4.18 3.90 3n4vA1 ILE 22 HB -0.21 0.03 0.11 -0.04 1.89 1.79 3n4vA1 ILE 22 HG12 -0.34 -0.04 -0.12 -0.04 1.49 0.95 3n4vA1 ILE 22 HG13 -0.58 0.03 -0.28 -0.04 1.21 0.34 3n4vA1 ILE 22 HG23 -0.17 -0.01 -0.28 -0.04 0.93 0.42 3n4vA1 ILE 22 HD13 -0.22 0.00 -0.03 -0.04 0.88 0.59 3n4vA1 ASN 23 H -0.13 0.11 0.20 -0.55 8.53 8.17 3n4vA1 ASN 23 HA -0.08 0.18 0.67 -0.75 4.76 4.78 3n4vA1 ASN 23 HB2 -0.03 -0.09 0.16 -0.04 2.88 2.88 3n4vA1 ASN 23 HB3 -0.04 0.02 0.03 -0.04 2.79 2.76 3n4vA1 ASN 23 HD21 -0.01 0.04 0.01 -0.04 7.03 7.02 3n4vA1 ASN 23 HD22 -0.00 -0.03 0.07 -0.04 7.74 7.74 3n4vA1 THR 24 H -0.04 0.00 0.24 -0.55 8.28 7.93 3n4vA1 THR 24 HA -0.07 0.28 0.93 -0.75 4.39 4.78 3n4vA1 THR 24 HB -0.03 0.05 0.01 -0.04 4.32 4.32 3n4vA1 THR 24 HG23 -0.03 0.02 -0.17 -0.04 1.22 1.00 3n4vA1 ILE 25 H -0.11 0.31 0.14 -0.55 8.25 8.03 3n4vA1 ILE 25 HA 0.03 0.33 0.82 -0.75 4.18 4.61 3n4vA1 ILE 25 HB -0.08 0.01 -0.18 -0.04 1.89 1.60 3n4vA1 ILE 25 HG12 0.30 -0.04 -0.27 -0.04 1.49 1.44 3n4vA1 ILE 25 HG13 0.15 0.04 -0.08 -0.04 1.21 1.28 3n4vA1 ILE 25 HG23 -0.26 -0.00 -0.01 -0.04 0.93 0.61 3n4vA1 ILE 25 HD13 -0.11 -0.00 -0.10 -0.04 0.88 0.63 3n4vA1 GLU 26 H 0.12 0.53 0.31 -0.55 8.60 9.02 3n4vA1 GLU 26 HA 0.09 0.13 0.68 -0.75 4.29 4.44 3n4vA1 GLU 26 HB2 0.07 0.04 0.15 -0.04 2.09 2.31 3n4vA1 GLU 26 HB3 0.00 0.05 0.00 -0.04 1.99 2.01 3n4vA1 GLU 26 HG2 0.07 0.04 0.05 -0.04 2.34 2.45 3n4vA1 GLU 26 HG3 0.07 0.05 -0.15 -0.04 2.34 2.27 3n4vA1 ILE 27 H 0.22 0.17 0.18 -0.55 8.25 8.27 3n4vA1 ILE 27 HA -0.05 0.14 1.00 -0.75 4.18 4.52 3n4vA1 ILE 27 HB 0.04 0.00 0.16 -0.04 1.89 2.06 3n4vA1 ILE 27 HG12 -0.37 0.03 -0.04 -0.04 1.49 1.08 3n4vA1 ILE 27 HG13 0.19 -0.07 -0.02 -0.04 1.21 1.27 3n4vA1 ILE 27 HG23 -0.14 0.03 -0.08 -0.04 0.93 0.69 3n4vA1 ILE 27 HD13 -0.19 0.01 -0.01 -0.04 0.88 0.65 3n4vA1 SER 28 H -0.05 0.89 0.50 -0.55 8.46 9.25 3n4vA1 SER 28 HA 0.04 0.13 0.58 -0.75 4.49 4.47 3n4vA1 SER 28 HB2 0.09 -0.06 -0.13 -0.04 3.95 3.81 3n4vA1 SER 28 HB3 0.05 -0.01 -0.19 -0.04 3.93 3.75 3n4vA1 GLY 29 H -0.07 0.33 0.28 -0.55 8.43 8.43 3n4vA1 GLY 29 HA2 -0.02 0.10 0.29 -0.51 4.01 3.87 3n4vA1 GLY 29 HA3 0.00 0.10 0.47 -0.51 4.01 4.07 3n4vA1 GLU 30 H -0.01 0.33 0.19 -0.55 8.60 8.57 3n4vA1 GLU 30 HA -0.02 0.09 0.84 -0.75 4.29 4.45 3n4vA1 GLU 30 HB2 -0.05 0.01 -0.06 -0.04 2.09 1.96 3n4vA1 GLU 30 HB3 -0.03 -0.01 0.06 -0.04 1.99 1.97 3n4vA1 GLU 30 HG2 -0.02 0.09 -0.16 -0.04 2.34 2.22 3n4vA1 GLU 30 HG3 -0.01 0.00 0.09 -0.04 2.34 2.38 3n4vA1 GLY 31 H 0.01 0.57 0.28 -0.55 8.43 8.75 3n4vA1 GLY 31 HA2 0.03 0.25 0.84 -0.51 4.01 4.62 3n4vA1 GLY 31 HA3 0.04 -0.07 0.39 -0.51 4.01 3.87 3n4vA1 ASN 32 H 0.02 0.16 0.14 -0.55 8.53 8.31 3n4vA1 ASN 32 HA -0.13 0.19 0.44 -0.75 4.76 4.50 3n4vA1 ASN 32 HB2 -0.03 -0.03 0.07 -0.04 2.88 2.85 3n4vA1 ASN 32 HB3 -0.67 0.04 0.06 -0.04 2.79 2.17 3n4vA1 ASN 32 HD21 0.28 0.04 -0.00 -0.04 7.03 7.30 3n4vA1 ASN 32 HD22 0.19 -0.00 0.02 -0.04 7.74 7.91 3n4vA1 ASP 33 H -0.01 -0.09 -0.20 -0.55 8.40 7.56 3n4vA1 ASP 33 HA -0.22 0.33 1.08 -0.75 4.63 5.07 3n4vA1 ASP 33 HB2 -0.25 -0.18 0.13 -0.04 2.71 2.37 3n4vA1 ASP 33 HB3 0.21 0.11 -0.23 -0.04 2.70 2.75 3n4vA1 CYS 34 H 0.00 0.01 0.02 -0.55 8.50 7.99 3n4vA1 CYS 34 HA 0.06 0.00 0.80 -0.75 4.58 4.69 3n4vA1 CYS 34 HB2 0.12 0.00 -0.14 -0.04 2.97 2.90 3n4vA1 CYS 34 HB3 0.06 0.00 -0.30 -0.04 2.97 2.68 3n4vA1 ILE 35 H 0.15 0.71 0.28 -0.55 8.25 8.85 3n4vA1 ILE 35 HA -0.03 0.15 0.97 -0.75 4.18 4.51 3n4vA1 ILE 35 HB 0.12 -0.01 0.13 -0.04 1.89 2.09 3n4vA1 ILE 35 HG12 -0.00 0.03 0.06 -0.04 1.49 1.54 3n4vA1 ILE 35 HG13 0.10 -0.06 -0.16 -0.04 1.21 1.05 3n4vA1 ILE 35 HG23 -0.44 0.02 -0.03 -0.04 0.93 0.44 3n4vA1 ILE 35 HD13 0.20 0.03 -0.01 -0.04 0.88 1.05 3n4vA1 ALA 36 H -0.11 0.60 0.24 -0.55 8.40 8.59 3n4vA1 ALA 36 HA 0.17 0.42 1.13 -0.75 4.34 5.31 3n4vA1 ALA 36 HB3 0.08 -0.02 -0.09 -0.04 1.41 1.34 3n4vA1 TYR 37 H 0.42 0.73 0.38 -0.55 8.29 9.26 3n4vA1 TYR 37 HA 0.14 0.13 1.15 -0.75 4.56 5.22 3n4vA1 TYR 37 HB2 0.16 -0.04 0.11 -0.04 3.06 3.25 3n4vA1 TYR 37 HB3 0.11 0.04 -0.04 -0.04 2.98 3.05 3n4vA1 TYR 37 HD2 0.20 0.08 -0.14 -0.04 7.15 7.25 3n4vA1 TYR 37 HE2 -0.32 0.01 -0.15 -0.04 6.85 6.35 3n4vA1 GLU 38 H 0.19 0.56 0.28 -0.55 8.60 9.09 3n4vA1 GLU 38 HA 0.24 0.39 1.11 -0.75 4.29 5.27 3n4vA1 GLU 38 HB2 0.12 0.00 -0.01 -0.04 2.09 2.15 3n4vA1 GLU 38 HB3 0.11 -0.06 0.08 -0.04 1.99 2.07 3n4vA1 GLU 38 HG2 0.10 -0.19 -0.31 -0.04 2.34 1.90 3n4vA1 GLU 38 HG3 0.12 0.15 -0.11 -0.04 2.34 2.46 3n4vA1 ILE 39 H 0.31 0.60 0.30 -0.55 8.25 8.91 3n4vA1 ILE 39 HA 0.10 0.41 1.06 -0.75 4.18 5.01 3n4vA1 ILE 39 HB 0.41 -0.03 0.07 -0.04 1.89 2.30 3n4vA1 ILE 39 HG12 0.08 0.00 -0.38 -0.04 1.49 1.15 3n4vA1 ILE 39 HG13 0.26 0.07 -0.22 -0.04 1.21 1.27 3n4vA1 ILE 39 HG23 0.02 0.02 -0.09 -0.04 0.93 0.84 3n4vA1 ILE 39 HD13 -0.55 0.00 -0.13 -0.04 0.88 0.17 3n4vA1 ASN 40 H 0.06 0.67 0.40 -0.55 8.53 9.12 3n4vA1 ASN 40 HA 0.05 -0.02 0.42 -0.75 4.76 4.46 3n4vA1 ASN 40 HB2 0.35 0.11 0.03 -0.04 2.88 3.33 3n4vA1 ASN 40 HB3 0.14 0.06 0.28 -0.04 2.79 3.23 3n4vA1 ASN 40 HD21 -0.29 0.62 0.29 -0.04 7.03 7.61 3n4vA1 ASN 40 HD22 0.24 0.00 0.06 -0.04 7.74 8.00 3n4vA1 ARG 41 H 0.08 0.07 -0.71 -0.55 8.46 7.35 3n4vA1 ARG 41 HA 0.04 -0.00 0.14 -0.75 4.34 3.77 3n4vA1 ARG 41 HB2 0.01 0.29 -0.13 -0.04 1.90 2.03 3n4vA1 ARG 41 HB3 0.01 0.01 0.08 -0.04 1.80 1.86 3n4vA1 ARG 41 HG2 0.02 -0.14 -0.28 -0.04 1.67 1.22 3n4vA1 ARG 41 HG3 0.01 0.04 -0.13 -0.04 1.67 1.55 3n4vA1 ARG 41 HD2 0.03 -0.01 -0.06 -0.04 3.22 3.13 3n4vA1 ARG 41 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.11 3n4vA1 ASP 42 H 0.01 0.23 -0.59 -0.55 8.40 7.51 3n4vA1 ASP 42 HA -0.15 0.22 0.93 -0.75 4.63 4.87 3n4vA1 ASP 42 HB2 -0.43 0.03 0.04 -0.04 2.71 2.31 3n4vA1 ASP 42 HB3 -0.76 -0.05 0.05 -0.04 2.70 1.90 3n4vA1 PHE 43 H 0.16 0.27 0.18 -0.55 8.34 8.39 3n4vA1 PHE 43 HA 0.12 0.29 1.06 -0.75 4.62 5.34 3n4vA1 PHE 43 HB2 0.34 -0.05 0.05 -0.04 3.15 3.45 3n4vA1 PHE 43 HB3 0.02 -0.01 -0.06 -0.04 3.06 2.96 3n4vA1 PHE 43 HD2 0.24 0.04 -0.18 -0.04 7.28 7.34 3n4vA1 PHE 43 HE2 0.22 0.02 -0.08 -0.04 7.38 7.50 3n4vA1 PHE 43 HZ 0.13 0.03 -0.06 -0.04 7.32 7.38 3n4vA1 ILE 44 H 0.27 0.82 0.24 -0.55 8.25 9.03 3n4vA1 ILE 44 HA 0.30 0.31 1.04 -0.75 4.18 5.07 3n4vA1 ILE 44 HB 0.26 -0.01 0.08 -0.04 1.89 2.18 3n4vA1 ILE 44 HG12 0.16 -0.03 -0.42 -0.04 1.49 1.15 3n4vA1 ILE 44 HG13 0.13 -0.00 -0.13 -0.04 1.21 1.16 3n4vA1 ILE 44 HG23 0.20 -0.02 -0.25 -0.04 0.93 0.81 3n4vA1 ILE 44 HD13 0.14 0.04 -0.15 -0.04 0.88 0.87 3n4vA1 PHE 45 H 0.54 0.61 0.28 -0.55 8.34 9.21 3n4vA1 PHE 45 HA 0.12 0.39 1.11 -0.75 4.62 5.49 3n4vA1 PHE 45 HB2 0.23 -0.03 0.14 -0.04 3.15 3.46 3n4vA1 PHE 45 HB3 0.21 0.02 -0.07 -0.04 3.06 3.19 3n4vA1 PHE 45 HD2 -0.13 0.01 -0.19 -0.04 7.28 6.92 3n4vA1 PHE 45 HE2 -0.50 0.03 -0.15 -0.04 7.38 6.72 3n4vA1 PHE 45 HZ -2.64 0.06 -0.12 -0.04 7.32 4.58 3n4vA1 LYS 46 H 0.21 0.62 0.37 -0.55 8.42 9.07 3n4vA1 LYS 46 HA 0.30 0.23 0.99 -0.75 4.32 5.08 3n4vA1 LYS 46 HB2 0.33 0.02 0.10 -0.04 1.87 2.28 3n4vA1 LYS 46 HB3 0.19 -0.06 -0.12 -0.04 1.79 1.75 3n4vA1 LYS 46 HG2 0.18 -0.01 -0.19 -0.04 1.46 1.40 3n4vA1 LYS 46 HG3 0.36 0.06 -0.25 -0.04 1.46 1.59 3n4vA1 LYS 46 HD2 0.17 0.02 -0.09 -0.04 1.69 1.75 3n4vA1 LYS 46 HD3 0.08 -0.06 -0.13 -0.04 1.68 1.52 3n4vA1 LYS 46 HE2 0.00 0.03 -0.13 -0.04 2.99 2.85 3n4vA1 LYS 46 HE3 -0.38 0.05 -0.08 -0.04 2.99 2.54 3n4vA1 PHE 47 H 0.37 0.67 0.28 -0.55 8.34 9.11 3n4vA1 PHE 47 HA 0.12 0.24 0.86 -0.75 4.62 5.08 3n4vA1 PHE 47 HB2 -0.03 -0.01 0.11 -0.04 3.15 3.18 3n4vA1 PHE 47 HB3 -0.71 0.08 -0.06 -0.04 3.06 2.32 3n4vA1 PHE 47 HD2 -0.11 0.03 -0.16 -0.04 7.28 7.00 3n4vA1 PHE 47 HE2 -0.16 -0.01 -0.08 -0.04 7.38 7.09 3n4vA1 PHE 47 HZ -0.67 0.04 -0.07 -0.04 7.32 6.58 3n4vA1 PRO 48 HA 0.03 0.17 0.50 -0.51 4.44 4.62 3n4vA1 PRO 48 HB2 -0.21 0.04 -0.08 -0.04 2.28 1.99 3n4vA1 PRO 48 HB3 -0.08 -0.03 -0.25 -0.04 2.02 1.63 3n4vA1 PRO 48 HG2 0.24 0.03 0.03 -0.04 2.03 2.28 3n4vA1 PRO 48 HG3 0.07 -0.05 -0.06 -0.04 2.03 1.95 3n4vA1 PRO 48 HD2 0.41 0.21 0.14 -0.04 3.68 4.39 3n4vA1 PRO 48 HD3 0.06 0.24 0.01 -0.04 3.65 3.93 3n4vA1 LYS 49 H -0.16 0.70 0.33 -0.55 8.42 8.74 3n4vA1 LYS 49 HA 0.23 0.18 0.73 -0.75 4.32 4.70 3n4vA1 LYS 49 HB2 -0.10 0.01 0.01 -0.04 1.87 1.75 3n4vA1 LYS 49 HB3 0.09 0.07 0.07 -0.04 1.79 1.98 3n4vA1 LYS 49 HG2 0.21 0.04 -0.20 -0.04 1.46 1.47 3n4vA1 LYS 49 HG3 0.08 -0.17 -0.36 -0.04 1.46 0.96 3n4vA1 LYS 49 HD2 0.06 0.10 -0.09 -0.04 1.69 1.72 3n4vA1 LYS 49 HD3 0.07 -0.05 -0.13 -0.04 1.68 1.54 3n4vA1 LYS 49 HE2 0.01 -0.16 -0.40 -0.04 2.99 2.40 3n4vA1 LYS 49 HE3 -0.01 0.03 -0.43 -0.04 2.99 2.53 3n4vA1 HIS 50 H -0.48 0.08 0.11 -0.55 8.41 7.58 3n4vA1 HIS 50 HA 0.08 0.22 0.50 -0.75 4.63 4.68 3n4vA1 HIS 50 HB2 0.04 -0.10 0.18 -0.04 3.26 3.34 3n4vA1 HIS 50 HB3 0.07 0.29 0.11 -0.04 3.20 3.63 3n4vA1 HIS 50 HD2 0.01 0.17 -0.07 -0.04 6.97 7.03 3n4vA1 HIS 50 HE1 0.09 0.02 -0.11 -0.04 7.75 7.71 3n4vA1 SER 51 H 0.12 0.29 0.15 -0.55 8.46 8.48 3n4vA1 SER 51 HA -0.26 0.04 0.30 -0.75 4.49 3.81 3n4vA1 SER 51 HB2 0.08 0.00 0.16 -0.04 3.95 4.15 3n4vA1 SER 51 HB3 0.05 0.11 -0.00 -0.04 3.93 4.04 3n4vA1 ARG 52 H 0.18 0.18 -0.05 -0.55 8.46 8.22 3n4vA1 ARG 52 HA 0.09 0.12 0.44 -0.75 4.34 4.23 3n4vA1 ARG 52 HB2 0.08 0.06 0.10 -0.04 1.90 2.10 3n4vA1 ARG 52 HB3 0.23 -0.00 0.02 -0.04 1.80 2.00 3n4vA1 ARG 52 HG2 0.13 0.03 -0.06 -0.04 1.67 1.73 3n4vA1 ARG 52 HG3 0.14 -0.03 -0.05 -0.04 1.67 1.68 3n4vA1 ARG 52 HD2 0.07 0.02 0.01 -0.04 3.22 3.29 3n4vA1 ARG 52 HD3 0.10 0.05 -0.01 -0.04 3.22 3.33 3n4vA1 GLY 53 H 0.22 0.14 -0.37 -0.55 8.43 7.88 3n4vA1 GLY 53 HA2 0.02 0.07 0.37 -0.51 4.01 3.97 3n4vA1 GLY 53 HA3 -0.30 0.07 0.34 -0.51 4.01 3.61 3n4vA1 SER 54 H -0.22 0.54 -0.03 -0.55 8.46 8.20 3n4vA1 SER 54 HA -0.03 0.02 0.49 -0.75 4.49 4.22 3n4vA1 SER 54 HB2 -0.59 0.16 0.10 -0.04 3.95 3.58 3n4vA1 SER 54 HB3 -0.13 0.04 0.15 -0.04 3.93 3.95 3n4vA1 THR 55 H -0.01 0.60 -0.06 -0.55 8.28 8.26 3n4vA1 THR 55 HA 0.05 0.01 0.54 -0.75 4.39 4.24 3n4vA1 THR 55 HB 0.05 0.09 0.19 -0.04 4.32 4.61 3n4vA1 THR 55 HG23 0.07 0.02 -0.08 -0.04 1.22 1.19 3n4vA1 ASN 56 H 0.07 0.44 -0.19 -0.55 8.53 8.30 3n4vA1 ASN 56 HA 0.11 0.15 0.49 -0.75 4.76 4.76 3n4vA1 ASN 56 HB2 0.07 -0.01 0.15 -0.04 2.88 3.05 3n4vA1 ASN 56 HB3 0.07 -0.01 0.01 -0.04 2.79 2.82 3n4vA1 ASN 56 HD21 0.11 -0.02 -0.07 -0.04 7.03 7.01 3n4vA1 ASN 56 HD22 0.10 -0.15 -0.09 -0.04 7.74 7.55 3n4vA1 LEU 57 H 0.08 0.44 -0.24 -0.55 8.37 8.10 3n4vA1 LEU 57 HA 0.12 -0.01 0.37 -0.75 4.35 4.07 3n4vA1 LEU 57 HB2 0.08 0.01 0.01 -0.04 1.64 1.70 3n4vA1 LEU 57 HB3 0.08 0.04 0.14 -0.04 1.64 1.86 3n4vA1 LEU 57 HG 0.09 0.05 -0.25 -0.04 1.64 1.48 3n4vA1 LEU 57 HD13 0.24 -0.02 -0.06 -0.04 0.93 1.06 3n4vA1 LEU 57 HD23 0.05 -0.06 -0.20 -0.04 0.89 0.64 3n4vA1 PHE 58 H 0.23 0.49 -0.23 -0.55 8.34 8.28 3n4vA1 PHE 58 HA 0.01 0.06 0.50 -0.75 4.62 4.43 3n4vA1 PHE 58 HB2 0.01 -0.06 0.06 -0.04 3.15 3.13 3n4vA1 PHE 58 HB3 0.02 0.15 0.21 -0.04 3.06 3.40 3n4vA1 PHE 58 HD2 0.01 0.02 -0.19 -0.04 7.28 7.08 3n4vA1 PHE 58 HE2 -0.00 0.03 -0.05 -0.04 7.38 7.31 3n4vA1 PHE 58 HZ -0.01 0.02 -0.03 -0.04 7.32 7.26 3n4vA1 ASN 59 H 0.25 0.68 -0.03 -0.55 8.53 8.87 3n4vA1 ASN 59 HA 0.07 -0.02 0.44 -0.75 4.76 4.51 3n4vA1 ASN 59 HB2 0.14 0.00 0.17 -0.04 2.88 3.15 3n4vA1 ASN 59 HB3 0.12 0.00 0.03 -0.04 2.79 2.90 3n4vA1 ASN 59 HD21 0.14 -0.07 -0.03 -0.04 7.03 7.03 3n4vA1 ASN 59 HD22 0.13 0.06 -0.02 -0.04 7.74 7.87 3n4vA1 GLU 60 H 0.09 0.52 -0.34 -0.55 8.60 8.32 3n4vA1 GLU 60 HA 0.09 0.14 0.21 -0.75 4.29 3.97 3n4vA1 GLU 60 HB2 0.07 0.01 -0.11 -0.04 2.09 2.02 3n4vA1 GLU 60 HB3 0.13 0.09 0.05 -0.04 1.99 2.22 3n4vA1 GLU 60 HG2 0.05 0.08 -0.32 -0.04 2.34 2.11 3n4vA1 GLU 60 HG3 0.09 -0.08 -0.15 -0.04 2.34 2.16 3n4vA1 VAL 61 H 0.03 0.46 -0.22 -0.55 8.24 7.96 3n4vA1 VAL 61 HA 0.12 -0.02 0.38 -0.75 4.13 3.86 3n4vA1 VAL 61 HB -0.18 0.14 0.20 -0.04 2.12 2.24 3n4vA1 VAL 61 HG13 -0.17 -0.00 -0.19 -0.04 0.97 0.56 3n4vA1 VAL 61 HG23 -0.03 0.02 0.06 -0.04 0.95 0.96 3n4vA1 ASN 62 H -0.20 0.50 -0.16 -0.55 8.53 8.12 3n4vA1 ASN 62 HA -0.18 0.03 0.33 -0.75 4.76 4.19 3n4vA1 ASN 62 HB2 -0.37 -0.00 0.07 -0.04 2.88 2.53 3n4vA1 ASN 62 HB3 -0.14 0.08 0.14 -0.04 2.79 2.82 3n4vA1 ASN 62 HD21 -0.11 -0.01 -0.04 -0.04 7.03 6.84 3n4vA1 ASN 62 HD22 -0.15 -0.01 -0.01 -0.04 7.74 7.53 3n4vA1 ILE 63 H -0.02 0.56 -0.19 -0.55 8.25 8.04 3n4vA1 ILE 63 HA 0.00 0.03 0.39 -0.75 4.18 3.85 3n4vA1 ILE 63 HB 0.07 0.10 0.09 -0.04 1.89 2.11 3n4vA1 ILE 63 HG12 0.24 -0.05 -0.07 -0.04 1.49 1.56 3n4vA1 ILE 63 HG13 0.08 -0.05 -0.01 -0.04 1.21 1.19 3n4vA1 ILE 63 HG23 0.12 -0.01 -0.21 -0.04 0.93 0.79 3n4vA1 ILE 63 HD13 0.16 -0.02 -0.19 -0.04 0.88 0.78 3n4vA1 LEU 64 H -0.02 0.64 -0.13 -0.55 8.37 8.31 3n4vA1 LEU 64 HA -0.17 0.02 0.42 -0.75 4.35 3.88 3n4vA1 LEU 64 HB2 0.04 0.06 0.11 -0.04 1.64 1.81 3n4vA1 LEU 64 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.57 3n4vA1 LEU 64 HG -0.11 0.10 0.02 -0.04 1.64 1.61 3n4vA1 LEU 64 HD13 0.00 -0.06 -0.16 -0.04 0.93 0.67 3n4vA1 LEU 64 HD23 -0.61 0.02 -0.05 -0.04 0.89 0.21 3n4vA1 LYS 65 H -0.05 0.59 -0.16 -0.55 8.42 8.25 3n4vA1 LYS 65 HA -0.06 -0.02 0.48 -0.75 4.32 3.96 3n4vA1 LYS 65 HB2 -0.09 0.15 0.14 -0.04 1.87 2.03 3n4vA1 LYS 65 HB3 -0.09 -0.04 0.05 -0.04 1.79 1.67 3n4vA1 LYS 65 HG2 -0.09 -0.11 0.07 -0.04 1.46 1.28 3n4vA1 LYS 65 HG3 -0.09 0.21 0.02 -0.04 1.46 1.56 3n4vA1 LYS 65 HD2 -0.10 0.00 -0.01 -0.04 1.69 1.54 3n4vA1 LYS 65 HD3 -0.11 -0.00 0.01 -0.04 1.68 1.53 3n4vA1 LYS 65 HE2 -0.12 -0.04 -0.09 -0.04 2.99 2.70 3n4vA1 LYS 65 HE3 -0.13 -0.02 -0.07 -0.04 2.99 2.73 3n4vA1 ARG 66 H -0.05 0.31 -0.36 -0.55 8.46 7.81 3n4vA1 ARG 66 HA -0.03 0.13 0.55 -0.75 4.34 4.25 3n4vA1 ARG 66 HB2 -0.11 -0.06 0.08 -0.04 1.90 1.76 3n4vA1 ARG 66 HB3 -0.12 0.05 0.06 -0.04 1.80 1.75 3n4vA1 ARG 66 HG2 -0.07 0.03 0.06 -0.04 1.67 1.65 3n4vA1 ARG 66 HG3 0.02 0.04 -0.32 -0.04 1.67 1.38 3n4vA1 ARG 66 HD2 -0.92 -0.03 -0.10 -0.04 3.22 2.13 3n4vA1 ARG 66 HD3 -0.45 -0.03 -0.06 -0.04 3.22 2.63 3n4vA1 ILE 67 H 0.01 0.30 -0.16 -0.55 8.25 7.85 3n4vA1 ILE 67 HA 0.04 0.23 0.89 -0.75 4.18 4.58 3n4vA1 ILE 67 HB 0.01 -0.07 0.08 -0.04 1.89 1.87 3n4vA1 ILE 67 HG12 -0.06 0.28 0.05 -0.04 1.49 1.71 3n4vA1 ILE 67 HG13 -0.08 -0.06 -0.23 -0.04 1.21 0.79 3n4vA1 ILE 67 HG23 0.12 0.01 -0.12 -0.04 0.93 0.90 3n4vA1 ILE 67 HD13 -0.09 -0.04 -0.12 -0.04 0.88 0.59 3n4vA1 HIS 68 H 0.09 0.22 -0.28 -0.55 8.41 7.90 3n4vA1 HIS 68 HA -0.03 -0.07 0.51 -0.75 4.63 4.29 3n4vA1 HIS 68 HB2 -0.03 0.15 0.22 -0.04 3.26 3.56 3n4vA1 HIS 68 HB3 -0.02 0.07 0.09 -0.04 3.20 3.29 3n4vA1 HIS 68 HD2 -0.01 0.02 0.08 -0.04 6.97 7.02 3n4vA1 HIS 68 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.65 3n4vA1 ASN 69 H -0.30 0.07 0.25 -0.55 8.53 8.00 3n4vA1 ASN 69 HA -0.19 -0.02 0.36 -0.75 4.76 4.16 3n4vA1 ASN 69 HB2 -0.13 0.21 -0.24 -0.04 2.88 2.67 3n4vA1 ASN 69 HB3 -0.10 -0.02 0.22 -0.04 2.79 2.85 3n4vA1 ASN 69 HD21 -0.03 -0.04 -0.02 -0.04 7.03 6.91 3n4vA1 ASN 69 HD22 -0.02 0.02 -0.03 -0.04 7.74 7.67 3n4vA1 LYS 70 H -0.05 0.24 -0.02 -0.55 8.42 8.03 3n4vA1 LYS 70 HA -0.03 0.17 0.87 -0.75 4.32 4.58 3n4vA1 LYS 70 HB2 -0.01 0.09 0.00 -0.04 1.87 1.91 3n4vA1 LYS 70 HB3 -0.01 -0.08 0.13 -0.04 1.79 1.78 3n4vA1 LYS 70 HG2 -0.00 0.00 -0.14 -0.04 1.46 1.28 3n4vA1 LYS 70 HG3 0.00 0.22 -0.51 -0.04 1.46 1.13 3n4vA1 LYS 70 HD2 0.03 0.06 0.05 -0.04 1.69 1.80 3n4vA1 LYS 70 HD3 0.02 -0.10 0.03 -0.04 1.68 1.58 3n4vA1 LYS 70 HE2 0.02 -0.06 -0.02 -0.04 2.99 2.89 3n4vA1 LYS 70 HE3 0.03 0.09 -0.03 -0.04 2.99 3.04 3n4vA1 LEU 71 H -0.02 0.03 0.08 -0.55 8.37 7.90 3n4vA1 LEU 71 HA -0.07 0.26 0.92 -0.75 4.35 4.71 3n4vA1 LEU 71 HB2 0.09 0.04 0.07 -0.04 1.64 1.80 3n4vA1 LEU 71 HB3 0.01 -0.05 0.09 -0.04 1.64 1.65 3n4vA1 LEU 71 HG -0.04 -0.03 -0.30 -0.04 1.64 1.23 3n4vA1 LEU 71 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 3n4vA1 LEU 71 HD23 -0.28 0.06 -0.10 -0.04 0.89 0.53 3n4vA1 PRO 72 HA 0.05 0.14 0.49 -0.51 4.44 4.61 3n4vA1 PRO 72 HB2 0.12 0.00 -0.06 -0.04 2.28 2.30 3n4vA1 PRO 72 HB3 0.05 0.02 0.05 -0.04 2.02 2.09 3n4vA1 PRO 72 HG2 0.07 -0.01 -0.18 -0.04 2.03 1.87 3n4vA1 PRO 72 HG3 -0.01 0.08 -0.00 -0.04 2.03 2.06 3n4vA1 PRO 72 HD2 0.06 0.04 0.17 -0.04 3.68 3.91 3n4vA1 PRO 72 HD3 -0.13 0.17 0.25 -0.04 3.65 3.90 3n4vA1 LEU 73 H 0.31 0.10 -0.32 -0.55 8.37 7.91 3n4vA1 LEU 73 HA 0.09 0.23 0.70 -0.75 4.35 4.62 3n4vA1 LEU 73 HB2 0.17 -0.06 -0.12 -0.04 1.64 1.59 3n4vA1 LEU 73 HB3 0.03 0.03 -0.16 -0.04 1.64 1.50 3n4vA1 LEU 73 HG 0.22 -0.05 -0.38 -0.04 1.64 1.39 3n4vA1 LEU 73 HD13 -0.16 -0.02 -0.15 -0.04 0.93 0.56 3n4vA1 LEU 73 HD23 0.04 0.02 -0.09 -0.04 0.89 0.81 3n4vA1 PRO 74 HA 0.05 0.05 0.48 -0.51 4.44 4.51 3n4vA1 PRO 74 HB2 0.04 0.01 0.02 -0.04 2.28 2.31 3n4vA1 PRO 74 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 3n4vA1 PRO 74 HG2 0.01 0.18 0.06 -0.04 2.03 2.25 3n4vA1 PRO 74 HG3 0.02 0.01 0.02 -0.04 2.03 2.04 3n4vA1 PRO 74 HD2 0.02 0.00 -0.21 -0.04 3.68 3.45 3n4vA1 PRO 74 HD3 0.03 0.17 0.07 -0.04 3.65 3.88 3n4vA1 ILE 75 H 0.06 0.22 0.25 -0.55 8.25 8.23 3n4vA1 ILE 75 HA 0.14 0.25 0.81 -0.75 4.18 4.63 3n4vA1 ILE 75 HB -0.03 -0.01 0.13 -0.04 1.89 1.95 3n4vA1 ILE 75 HG12 0.02 -0.09 0.06 -0.04 1.49 1.43 3n4vA1 ILE 75 HG13 -0.12 0.10 -0.06 -0.04 1.21 1.08 3n4vA1 ILE 75 HG23 0.30 0.03 -0.19 -0.04 0.93 1.03 3n4vA1 ILE 75 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.75 3n4vA1 PRO 76 HA 0.10 0.09 0.37 -0.51 4.44 4.49 3n4vA1 PRO 76 HB2 0.00 -0.03 -0.06 -0.04 2.28 2.15 3n4vA1 PRO 76 HB3 0.08 0.12 0.11 -0.04 2.02 2.30 3n4vA1 PRO 76 HG2 -0.01 -0.18 0.12 -0.04 2.03 1.92 3n4vA1 PRO 76 HG3 0.06 0.05 0.10 -0.04 2.03 2.19 3n4vA1 PRO 76 HD2 0.09 0.04 0.22 -0.04 3.68 3.98 3n4vA1 PRO 76 HD3 0.19 0.51 0.39 -0.04 3.65 4.69 3n4vA1 GLU 77 H 0.16 0.09 0.29 -0.55 8.60 8.59 3n4vA1 GLU 77 HA 0.12 0.22 0.89 -0.75 4.29 4.76 3n4vA1 GLU 77 HB2 0.18 0.10 0.02 -0.04 2.09 2.35 3n4vA1 GLU 77 HB3 0.11 -0.09 0.14 -0.04 1.99 2.12 3n4vA1 GLU 77 HG2 0.01 -0.02 -0.29 -0.04 2.34 1.99 3n4vA1 GLU 77 HG3 -0.08 0.04 0.02 -0.04 2.34 2.28 3n4vA1 VAL 78 H -0.00 0.21 0.11 -0.55 8.24 8.01 3n4vA1 VAL 78 HA -0.08 0.08 0.68 -0.75 4.13 4.06 3n4vA1 VAL 78 HB -0.09 0.04 0.11 -0.04 2.12 2.14 3n4vA1 VAL 78 HG13 -0.23 0.00 -0.12 -0.04 0.97 0.59 3n4vA1 VAL 78 HG23 0.12 0.00 -0.02 -0.04 0.95 1.00 3n4vA1 VAL 79 H -0.22 0.49 0.48 -0.55 8.24 8.44 3n4vA1 VAL 79 HA -0.26 0.23 1.00 -0.75 4.13 4.35 3n4vA1 VAL 79 HB -0.16 0.03 -0.03 -0.04 2.12 1.92 3n4vA1 VAL 79 HG13 0.09 0.01 -0.12 -0.04 0.97 0.91 3n4vA1 VAL 79 HG23 -1.03 -0.01 -0.14 -0.04 0.95 -0.27 3n4vA1 PHE 80 H -0.22 0.37 0.41 -0.55 8.34 8.34 3n4vA1 PHE 80 HA -0.25 0.30 1.00 -0.75 4.62 4.92 3n4vA1 PHE 80 HB2 -0.51 -0.22 0.10 -0.04 3.15 2.47 3n4vA1 PHE 80 HB3 -0.26 0.13 -0.01 -0.04 3.06 2.87 3n4vA1 PHE 80 HD2 -1.43 0.02 -0.07 -0.04 7.28 5.75 3n4vA1 PHE 80 HE2 -1.69 0.00 -0.11 -0.04 7.38 5.55 3n4vA1 PHE 80 HZ -1.80 -0.00 -0.09 -0.04 7.32 5.38 3n4vA1 THR 81 H 0.27 0.35 0.19 -0.55 8.28 8.53 3n4vA1 THR 81 HA -0.18 0.05 0.77 -0.75 4.39 4.27 3n4vA1 THR 81 HB -0.13 0.08 0.13 -0.04 4.32 4.36 3n4vA1 THR 81 HG23 -0.14 -0.03 -0.16 -0.04 1.22 0.86 3n4vA1 GLY 82 H -0.55 0.38 0.10 -0.55 8.43 7.81 3n4vA1 GLY 82 HA2 -0.74 0.18 0.73 -0.51 4.01 3.68 3n4vA1 GLY 82 HA3 -1.08 -0.10 0.28 -0.51 4.01 2.59 3n4vA1 MET 83 H -0.16 0.22 0.22 -0.55 8.47 8.20 3n4vA1 MET 83 HA -0.03 0.11 0.88 -0.75 4.52 4.72 3n4vA1 MET 83 HB2 -0.02 -0.07 -0.02 -0.04 2.15 1.99 3n4vA1 MET 83 HB3 -0.01 0.04 0.08 -0.04 2.03 2.10 3n4vA1 MET 83 HG2 -0.04 0.10 0.03 -0.04 2.63 2.68 3n4vA1 MET 83 HG3 -0.07 -0.06 -0.45 -0.04 2.56 1.93 3n4vA1 MET 83 HE3 -0.01 -0.01 -0.04 -0.04 2.10 2.00 3n4vA1 PRO 84 HA 0.04 0.17 0.21 -0.51 4.44 4.35 3n4vA1 PRO 84 HB2 0.01 -0.10 -0.04 -0.04 2.28 2.10 3n4vA1 PRO 84 HB3 -0.00 -0.00 0.13 -0.04 2.02 2.11 3n4vA1 PRO 84 HG2 0.00 -0.05 0.11 -0.04 2.03 2.05 3n4vA1 PRO 84 HG3 0.00 0.06 0.19 -0.04 2.03 2.24 3n4vA1 PRO 84 HD2 0.01 0.03 0.20 -0.04 3.68 3.87 3n4vA1 PRO 84 HD3 0.03 0.11 0.31 -0.04 3.65 4.05 3n4vA1 SER 85 H 0.07 0.65 -0.04 -0.55 8.46 8.59 3n4vA1 SER 85 HA 0.01 0.03 0.44 -0.75 4.49 4.21 3n4vA1 SER 85 HB2 0.00 0.02 0.12 -0.04 3.95 4.05 3n4vA1 SER 85 HB3 0.03 0.17 -0.28 -0.04 3.93 3.81 3n4vA1 GLU 86 H 0.01 0.17 0.03 -0.55 8.60 8.26 3n4vA1 GLU 86 HA 0.01 0.05 0.33 -0.75 4.29 3.94 3n4vA1 GLU 86 HB2 -0.01 -0.14 0.35 -0.04 2.09 2.25 3n4vA1 GLU 86 HB3 0.01 0.04 0.16 -0.04 1.99 2.16 3n4vA1 GLU 86 HG2 -0.00 0.04 0.03 -0.04 2.34 2.36 3n4vA1 GLU 86 HG3 -0.01 -0.05 -0.18 -0.04 2.34 2.05 3n4vA1 THR 87 H 0.05 0.11 0.30 -0.55 8.28 8.20 3n4vA1 THR 87 HA 0.09 0.08 0.38 -0.75 4.39 4.18 3n4vA1 THR 87 HB 0.39 -0.08 0.00 -0.04 4.32 4.59 3n4vA1 THR 87 HG23 0.11 0.00 0.07 -0.04 1.22 1.36 3n4vA1 TYR 88 H 0.30 0.39 -0.02 -0.55 8.29 8.41 3n4vA1 TYR 88 HA 0.04 -0.06 0.38 -0.75 4.56 4.17 3n4vA1 TYR 88 HB2 0.05 0.16 -0.01 -0.04 3.06 3.22 3n4vA1 TYR 88 HB3 0.06 -0.13 -0.23 -0.04 2.98 2.64 3n4vA1 TYR 88 HD2 0.10 -0.09 -0.08 -0.04 7.15 7.03 3n4vA1 TYR 88 HE2 0.15 0.11 -0.09 -0.04 6.85 6.98 3n4vA1 GLN 89 H 0.02 0.05 0.09 -0.55 8.47 8.08 3n4vA1 GLN 89 HA -0.07 0.16 0.53 -0.75 4.36 4.22 3n4vA1 GLN 89 HB2 -0.10 -0.13 -0.02 -0.04 2.15 1.86 3n4vA1 GLN 89 HB3 -0.43 0.05 -0.10 -0.04 2.02 1.50 3n4vA1 GLN 89 HG2 -0.26 0.07 0.03 -0.04 2.40 2.19 3n4vA1 GLN 89 HG3 -0.15 0.00 0.04 -0.04 2.39 2.24 3n4vA1 GLN 89 HE21 -1.16 -0.00 -0.01 -0.04 6.97 5.75 3n4vA1 GLN 89 HE22 -0.87 0.03 0.00 -0.04 7.69 6.81 3n4vA1 MET 90 H 0.08 -0.11 -0.15 -0.55 8.47 7.75 3n4vA1 MET 90 HA 0.12 0.25 0.44 -0.75 4.52 4.58 3n4vA1 MET 90 HB2 0.14 0.09 0.12 -0.04 2.15 2.45 3n4vA1 MET 90 HB3 0.05 -0.20 0.09 -0.04 2.03 1.93 3n4vA1 MET 90 HG2 0.30 -0.02 -0.10 -0.04 2.63 2.77 3n4vA1 MET 90 HG3 0.08 -0.01 -0.34 -0.04 2.56 2.25 3n4vA1 MET 90 HE3 -0.08 0.01 0.01 -0.04 2.10 2.00 3n4vA1 SER 91 H 0.09 0.02 0.02 -0.55 8.46 8.04 3n4vA1 SER 91 HA 0.31 -0.05 0.30 -0.75 4.49 4.29 3n4vA1 SER 91 HB2 0.15 -0.09 0.10 -0.04 3.95 4.08 3n4vA1 SER 91 HB3 0.05 0.98 0.51 -0.04 3.93 5.44 3n4vA1 PHE 92 H -0.27 0.30 -0.08 -0.55 8.34 7.75 3n4vA1 PHE 92 HA -0.36 0.22 0.28 -0.75 4.62 4.00 3n4vA1 PHE 92 HB2 -1.18 -0.03 0.12 -0.04 3.15 2.03 3n4vA1 PHE 92 HB3 -1.45 0.25 0.43 -0.04 3.06 2.24 3n4vA1 PHE 92 HD2 -0.06 -0.00 -0.40 -0.04 7.28 6.78 3n4vA1 PHE 92 HE2 0.17 0.06 -0.32 -0.04 7.38 7.24 3n4vA1 PHE 92 HZ 0.35 0.11 -0.14 -0.04 7.32 7.60 3n4vA1 ALA 93 H 0.07 0.39 0.28 -0.55 8.40 8.59 3n4vA1 ALA 93 HA -0.10 0.11 0.28 -0.75 4.34 3.88 3n4vA1 ALA 93 HB3 -0.31 0.03 0.07 -0.04 1.41 1.16 3n4vA1 GLY 94 H -0.43 0.64 0.26 -0.55 8.43 8.35 3n4vA1 GLY 94 HA2 -0.94 0.27 0.98 -0.51 4.01 3.81 3n4vA1 GLY 94 HA3 -1.36 -0.01 0.28 -0.51 4.01 2.41 3n4vA1 PHE 95 H 0.01 0.65 0.34 -0.55 8.34 8.78 3n4vA1 PHE 95 HA 0.01 0.30 1.08 -0.75 4.62 5.25 3n4vA1 PHE 95 HB2 0.05 -0.01 0.05 -0.04 3.15 3.19 3n4vA1 PHE 95 HB3 0.04 -0.01 0.04 -0.04 3.06 3.09 3n4vA1 PHE 95 HD2 -0.00 0.16 -0.11 -0.04 7.28 7.29 3n4vA1 PHE 95 HE2 0.00 -0.01 -0.13 -0.04 7.38 7.20 3n4vA1 PHE 95 HZ 0.00 0.00 -0.10 -0.04 7.32 7.18 3n4vA1 THR 96 H 0.22 0.45 0.36 -0.55 8.28 8.76 3n4vA1 THR 96 HA 0.21 0.13 0.65 -0.75 4.39 4.63 3n4vA1 THR 96 HB 0.06 0.13 0.08 -0.04 4.32 4.54 3n4vA1 THR 96 HG23 0.15 0.03 0.06 -0.04 1.22 1.41 3n4vA1 LYS 97 H 0.00 0.65 0.33 -0.55 8.42 8.85 3n4vA1 LYS 97 HA 0.09 0.01 0.58 -0.75 4.32 4.24 3n4vA1 LYS 97 HB2 0.07 -0.10 -0.38 -0.04 1.87 1.42 3n4vA1 LYS 97 HB3 -0.01 0.10 -0.04 -0.04 1.79 1.81 3n4vA1 LYS 97 HG2 0.03 0.02 -0.57 -0.04 1.46 0.90 3n4vA1 LYS 97 HG3 0.06 -0.04 -0.20 -0.04 1.46 1.23 3n4vA1 LYS 97 HD2 0.04 -0.08 -0.27 -0.04 1.69 1.33 3n4vA1 LYS 97 HD3 0.01 0.12 -0.12 -0.04 1.68 1.65 3n4vA1 LYS 97 HE2 0.02 -0.02 -0.16 -0.04 2.99 2.79 3n4vA1 LYS 97 HE3 0.04 -0.02 -0.13 -0.04 2.99 2.84 3n4vA1 ILE 98 H 0.06 0.13 0.01 -0.55 8.25 7.90 3n4vA1 ILE 98 HA 0.03 0.13 0.76 -0.75 4.18 4.34 3n4vA1 ILE 98 HB 0.05 -0.09 -0.01 -0.04 1.89 1.80 3n4vA1 ILE 98 HG12 0.05 0.05 -0.20 -0.04 1.49 1.35 3n4vA1 ILE 98 HG13 0.07 -0.03 -0.25 -0.04 1.21 0.95 3n4vA1 ILE 98 HG23 0.02 0.04 -0.20 -0.04 0.93 0.75 3n4vA1 ILE 98 HD13 0.07 0.01 -0.44 -0.04 0.88 0.48 3n4vA1 LYS 99 H 0.01 0.14 0.06 -0.55 8.42 8.08 3n4vA1 LYS 99 HA 0.01 0.05 0.35 -0.75 4.32 3.98 3n4vA1 LYS 99 HB2 -0.01 -0.01 0.02 -0.04 1.87 1.83 3n4vA1 LYS 99 HB3 -0.00 -0.04 0.06 -0.04 1.79 1.77 3n4vA1 LYS 99 HG2 -0.00 0.04 0.09 -0.04 1.46 1.55 3n4vA1 LYS 99 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 3n4vA1 LYS 99 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.61 3n4vA1 LYS 99 HD3 0.00 -0.02 -0.16 -0.04 1.68 1.47 3n4vA1 LYS 99 HE2 -0.02 0.10 0.03 -0.04 2.99 3.06 3n4vA1 LYS 99 HE3 -0.02 -0.05 0.03 -0.04 2.99 2.91 3n4vA1 GLY 100 H 0.01 0.16 0.19 -0.55 8.43 8.24 3n4vA1 GLY 100 HA2 0.01 0.01 0.33 -0.51 4.01 3.85 3n4vA1 GLY 100 HA3 0.01 0.14 0.47 -0.51 4.01 4.12 3n4vA1 VAL 101 H 0.06 0.22 0.32 -0.55 8.24 8.29 3n4vA1 VAL 101 HA 0.03 0.18 0.78 -0.75 4.13 4.36 3n4vA1 VAL 101 HB 0.07 -0.04 -0.01 -0.04 2.12 2.10 3n4vA1 VAL 101 HG13 0.06 -0.01 -0.14 -0.04 0.97 0.85 3n4vA1 VAL 101 HG23 0.02 0.02 -0.03 -0.04 0.95 0.92 3n4vA1 PRO 102 HA -0.01 0.26 0.40 -0.51 4.44 4.58 3n4vA1 PRO 102 HB2 -0.05 -0.12 0.04 -0.04 2.28 2.11 3n4vA1 PRO 102 HB3 -0.08 0.09 -0.00 -0.04 2.02 1.98 3n4vA1 PRO 102 HG2 -0.04 0.01 0.09 -0.04 2.03 2.05 3n4vA1 PRO 102 HG3 -0.03 0.15 0.03 -0.04 2.03 2.13 3n4vA1 PRO 102 HD2 -0.01 0.06 0.22 -0.04 3.68 3.92 3n4vA1 PRO 102 HD3 0.01 0.19 0.20 -0.04 3.65 4.00 3n4vA1 LEU 103 H -0.01 0.90 0.33 -0.55 8.37 9.04 3n4vA1 LEU 103 HA -0.14 0.02 0.58 -0.75 4.35 4.06 3n4vA1 LEU 103 HB2 0.05 0.03 -0.03 -0.04 1.64 1.65 3n4vA1 LEU 103 HB3 0.07 -0.02 0.21 -0.04 1.64 1.86 3n4vA1 LEU 103 HG -0.17 -0.06 -0.08 -0.04 1.64 1.29 3n4vA1 LEU 103 HD13 -0.59 -0.00 -0.11 -0.04 0.93 0.18 3n4vA1 LEU 103 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.70 3n4vA1 THR 104 H -0.08 0.46 -0.01 -0.55 8.28 8.09 3n4vA1 THR 104 HA -0.08 0.12 0.32 -0.75 4.39 3.99 3n4vA1 THR 104 HB -0.07 0.21 0.08 -0.04 4.32 4.50 3n4vA1 THR 104 HG23 -0.08 -0.04 -0.04 -0.04 1.22 1.02 3n4vA1 PRO 105 HA 0.07 0.09 0.49 -0.51 4.44 4.58 3n4vA1 PRO 105 HB2 -0.04 0.01 -0.05 -0.04 2.28 2.17 3n4vA1 PRO 105 HB3 0.03 0.07 -0.03 -0.04 2.02 2.04 3n4vA1 PRO 105 HG2 -0.11 0.14 -0.15 -0.04 2.03 1.86 3n4vA1 PRO 105 HG3 -0.21 -0.03 -0.16 -0.04 2.03 1.59 3n4vA1 PRO 105 HD2 -0.09 0.09 0.17 -0.04 3.68 3.82 3n4vA1 PRO 105 HD3 -0.16 0.14 0.19 -0.04 3.65 3.77 3n4vA1 LEU 106 H -0.06 0.14 -0.22 -0.55 8.37 7.68 3n4vA1 LEU 106 HA -0.06 0.10 0.43 -0.75 4.35 4.06 3n4vA1 LEU 106 HB2 -0.05 0.03 0.05 -0.04 1.64 1.63 3n4vA1 LEU 106 HB3 -0.06 -0.05 0.03 -0.04 1.64 1.53 3n4vA1 LEU 106 HG -0.05 0.03 -0.30 -0.04 1.64 1.28 3n4vA1 LEU 106 HD13 -0.04 0.00 -0.01 -0.04 0.93 0.84 3n4vA1 LEU 106 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 3n4vA1 LEU 107 H -0.10 0.03 -0.21 -0.55 8.37 7.55 3n4vA1 LEU 107 HA -0.13 0.08 0.37 -0.75 4.35 3.92 3n4vA1 LEU 107 HB2 -0.12 -0.03 0.10 -0.04 1.64 1.55 3n4vA1 LEU 107 HB3 -0.20 0.09 0.07 -0.04 1.64 1.56 3n4vA1 LEU 107 HG -0.47 0.02 -0.22 -0.04 1.64 0.92 3n4vA1 LEU 107 HD13 -0.11 -0.00 -0.01 -0.04 0.93 0.76 3n4vA1 LEU 107 HD23 -0.12 0.01 -0.05 -0.04 0.89 0.68 3n4vA1 LEU 108 H -0.19 0.58 -0.28 -0.55 8.37 7.93 3n4vA1 LEU 108 HA -0.36 0.05 0.30 -0.75 4.35 3.59 3n4vA1 LEU 108 HB2 -0.41 0.05 -0.01 -0.04 1.64 1.23 3n4vA1 LEU 108 HB3 -0.26 0.05 0.14 -0.04 1.64 1.53 3n4vA1 LEU 108 HG -0.48 -0.01 -0.24 -0.04 1.64 0.87 3n4vA1 LEU 108 HD13 -0.61 0.00 0.02 -0.04 0.93 0.30 3n4vA1 LEU 108 HD23 -1.48 -0.02 0.01 -0.04 0.89 -0.65 3n4vA1 ASN 109 H -0.15 0.52 -0.15 -0.55 8.53 8.20 3n4vA1 ASN 109 HA -0.12 0.07 0.43 -0.75 4.76 4.39 3n4vA1 ASN 109 HB2 -0.08 0.00 0.12 -0.04 2.88 2.88 3n4vA1 ASN 109 HB3 -0.06 0.00 0.12 -0.04 2.79 2.81 3n4vA1 ASN 109 HD21 -0.10 -0.14 0.02 -0.04 7.03 6.77 3n4vA1 ASN 109 HD22 -0.08 0.07 0.03 -0.04 7.74 7.71 3n4vA1 ASN 110 H -0.11 0.40 -0.39 -0.55 8.53 7.88 3n4vA1 ASN 110 HA -0.05 0.06 0.67 -0.75 4.76 4.68 3n4vA1 ASN 110 HB2 -0.08 0.10 0.06 -0.04 2.88 2.91 3n4vA1 ASN 110 HB3 -0.05 -0.06 0.08 -0.04 2.79 2.72 3n4vA1 ASN 110 HD21 -0.04 -0.08 -0.08 -0.04 7.03 6.79 3n4vA1 ASN 110 HD22 -0.05 -0.03 -0.08 -0.04 7.74 7.54 3n4vA1 LEU 111 H -0.12 0.33 -0.39 -0.55 8.37 7.65 3n4vA1 LEU 111 HA -0.05 0.06 0.50 -0.75 4.35 4.12 3n4vA1 LEU 111 HB2 -0.16 0.33 0.17 -0.04 1.64 1.95 3n4vA1 LEU 111 HB3 -0.06 -0.02 -0.12 -0.04 1.64 1.40 3n4vA1 LEU 111 HG -0.00 -0.04 -0.03 -0.04 1.64 1.53 3n4vA1 LEU 111 HD13 -0.15 0.04 -0.10 -0.04 0.93 0.68 3n4vA1 LEU 111 HD23 -0.40 -0.03 -0.15 -0.04 0.89 0.27 3n4vA1 PRO 112 HA -0.01 0.11 0.52 -0.51 4.44 4.55 3n4vA1 PRO 112 HB2 0.01 -0.21 0.06 -0.04 2.28 2.10 3n4vA1 PRO 112 HB3 0.01 0.04 0.16 -0.04 2.02 2.19 3n4vA1 PRO 112 HG2 0.02 0.07 0.11 -0.04 2.03 2.19 3n4vA1 PRO 112 HG3 0.01 0.10 0.12 -0.04 2.03 2.22 3n4vA1 PRO 112 HD2 0.02 0.07 0.21 -0.04 3.68 3.94 3n4vA1 PRO 112 HD3 -0.00 0.24 0.23 -0.04 3.65 4.07 3n4vA1 LYS 113 H 0.00 0.17 0.20 -0.55 8.42 8.23 3n4vA1 LYS 113 HA 0.01 0.17 0.36 -0.75 4.32 4.10 3n4vA1 LYS 113 HB2 0.01 0.00 0.20 -0.04 1.87 2.04 3n4vA1 LYS 113 HB3 0.02 0.02 -0.02 -0.04 1.79 1.77 3n4vA1 LYS 113 HG2 0.00 0.07 0.07 -0.04 1.46 1.56 3n4vA1 LYS 113 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 3n4vA1 LYS 113 HD2 0.03 0.01 0.02 -0.04 1.69 1.71 3n4vA1 LYS 113 HD3 0.03 -0.08 0.12 -0.04 1.68 1.71 3n4vA1 LYS 113 HE2 0.03 -0.04 0.01 -0.04 2.99 2.95 3n4vA1 LYS 113 HE3 0.00 0.08 0.01 -0.04 2.99 3.04 3n4vA1 GLN 114 H 0.02 0.11 -0.08 -0.55 8.47 7.98 3n4vA1 GLN 114 HA 0.03 0.10 0.48 -0.75 4.36 4.22 3n4vA1 GLN 114 HB2 0.02 0.07 0.06 -0.04 2.15 2.26 3n4vA1 GLN 114 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 3n4vA1 GLN 114 HG2 0.02 -0.02 0.05 -0.04 2.40 2.40 3n4vA1 GLN 114 HG3 0.02 -0.06 -0.03 -0.04 2.39 2.28 3n4vA1 GLN 114 HE21 0.02 0.05 -0.04 -0.04 6.97 6.96 3n4vA1 GLN 114 HE22 0.02 -0.02 -0.19 -0.04 7.69 7.46 3n4vA1 SER 115 H 0.03 0.09 -0.30 -0.55 8.46 7.73 3n4vA1 SER 115 HA 0.05 0.10 0.55 -0.75 4.49 4.44 3n4vA1 SER 115 HB2 0.03 -0.00 0.08 -0.04 3.95 4.02 3n4vA1 SER 115 HB3 0.08 0.02 -0.03 -0.04 3.93 3.96 3n4vA1 GLN 116 H 0.02 0.35 -0.35 -0.55 8.47 7.94 3n4vA1 GLN 116 HA -0.01 0.06 0.55 -0.75 4.36 4.20 3n4vA1 GLN 116 HB2 0.03 0.12 0.16 -0.04 2.15 2.42 3n4vA1 GLN 116 HB3 0.05 -0.12 0.02 -0.04 2.02 1.93 3n4vA1 GLN 116 HG2 -0.12 0.05 0.01 -0.04 2.40 2.30 3n4vA1 GLN 116 HG3 -0.04 0.28 -0.18 -0.04 2.39 2.41 3n4vA1 GLN 116 HE21 -0.06 -0.12 0.04 -0.04 6.97 6.79 3n4vA1 GLN 116 HE22 -0.07 0.35 -0.01 -0.04 7.69 7.91 3n4vA1 ASN 117 H 0.05 0.43 -0.16 -0.55 8.53 8.30 3n4vA1 ASN 117 HA 0.07 -0.01 0.37 -0.75 4.76 4.44 3n4vA1 ASN 117 HB2 0.04 0.11 0.25 -0.04 2.88 3.24 3n4vA1 ASN 117 HB3 0.06 -0.02 0.03 -0.04 2.79 2.82 3n4vA1 ASN 117 HD21 0.05 -0.04 -0.03 -0.04 7.03 6.97 3n4vA1 ASN 117 HD22 0.05 -0.03 -0.01 -0.04 7.74 7.71 3n4vA1 GLN 118 H 0.03 0.60 -0.02 -0.55 8.47 8.53 3n4vA1 GLN 118 HA -0.04 0.04 0.50 -0.75 4.36 4.11 3n4vA1 GLN 118 HB2 0.02 0.05 0.14 -0.04 2.15 2.32 3n4vA1 GLN 118 HB3 0.04 0.09 0.12 -0.04 2.02 2.23 3n4vA1 GLN 118 HG2 0.01 0.05 0.03 -0.04 2.40 2.45 3n4vA1 GLN 118 HG3 0.01 -0.04 -0.01 -0.04 2.39 2.31 3n4vA1 GLN 118 HE21 0.00 -0.00 0.01 -0.04 6.97 6.95 3n4vA1 GLN 118 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 3n4vA1 ALA 119 H 0.08 0.40 -0.41 -0.55 8.40 7.91 3n4vA1 ALA 119 HA 0.08 -0.01 0.49 -0.75 4.34 4.15 3n4vA1 ALA 119 HB3 0.13 0.06 0.11 -0.04 1.41 1.66 3n4vA1 ALA 120 H 0.11 0.52 -0.06 -0.55 8.40 8.42 3n4vA1 ALA 120 HA -0.23 -0.03 0.38 -0.75 4.34 3.71 3n4vA1 ALA 120 HB3 -0.33 0.02 0.02 -0.04 1.41 1.07 3n4vA1 LYS 121 H -0.23 0.48 -0.29 -0.55 8.42 7.83 3n4vA1 LYS 121 HA -0.47 0.01 0.45 -0.75 4.32 3.56 3n4vA1 LYS 121 HB2 -0.54 0.06 0.14 -0.04 1.87 1.49 3n4vA1 LYS 121 HB3 -0.16 0.13 0.17 -0.04 1.79 1.90 3n4vA1 LYS 121 HG2 -0.07 -0.00 -0.13 -0.04 1.46 1.22 3n4vA1 LYS 121 HG3 -0.18 -0.01 0.05 -0.04 1.46 1.28 3n4vA1 LYS 121 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.59 3n4vA1 LYS 121 HD3 -0.04 0.00 0.01 -0.04 1.68 1.61 3n4vA1 LYS 121 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 3n4vA1 LYS 121 HE3 0.09 0.01 0.00 -0.04 2.99 3.06 3n4vA1 ASP 122 H -0.03 0.58 -0.06 -0.55 8.40 8.34 3n4vA1 ASP 122 HA 0.04 0.03 0.37 -0.75 4.63 4.32 3n4vA1 ASP 122 HB2 0.04 0.04 0.19 -0.04 2.71 2.94 3n4vA1 ASP 122 HB3 0.05 -0.02 0.03 -0.04 2.70 2.72 3n4vA1 LEU 123 H 0.05 0.60 -0.18 -0.55 8.37 8.29 3n4vA1 LEU 123 HA 0.18 0.03 0.48 -0.75 4.35 4.29 3n4vA1 LEU 123 HB2 0.07 0.14 0.16 -0.04 1.64 1.98 3n4vA1 LEU 123 HB3 0.16 -0.03 -0.06 -0.04 1.64 1.67 3n4vA1 LEU 123 HG 0.20 -0.04 -0.03 -0.04 1.64 1.72 3n4vA1 LEU 123 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.92 3n4vA1 LEU 123 HD23 0.14 0.01 -0.10 -0.04 0.89 0.90 3n4vA1 ALA 124 H 0.07 0.59 -0.09 -0.55 8.40 8.42 3n4vA1 ALA 124 HA 0.24 -0.05 0.35 -0.75 4.34 4.12 3n4vA1 ALA 124 HB3 0.19 0.05 0.10 -0.04 1.41 1.71 3n4vA1 ARG 125 H 0.11 0.54 -0.22 -0.55 8.46 8.33 3n4vA1 ARG 125 HA 0.08 0.05 0.33 -0.75 4.34 4.05 3n4vA1 ARG 125 HB2 0.06 0.05 0.08 -0.04 1.90 2.05 3n4vA1 ARG 125 HB3 0.09 0.08 0.12 -0.04 1.80 2.05 3n4vA1 ARG 125 HG2 0.04 -0.04 -0.09 -0.04 1.67 1.54 3n4vA1 ARG 125 HG3 0.03 -0.01 0.01 -0.04 1.67 1.66 3n4vA1 ARG 125 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 3n4vA1 ARG 125 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.17 3n4vA1 PHE 126 H 0.23 0.50 -0.22 -0.55 8.34 8.30 3n4vA1 PHE 126 HA 0.01 0.00 0.39 -0.75 4.62 4.27 3n4vA1 PHE 126 HB2 0.06 0.06 0.10 -0.04 3.15 3.33 3n4vA1 PHE 126 HB3 0.07 0.12 0.20 -0.04 3.06 3.40 3n4vA1 PHE 126 HD2 -0.05 -0.01 -0.14 -0.04 7.28 7.03 3n4vA1 PHE 126 HE2 0.04 -0.00 -0.09 -0.04 7.38 7.29 3n4vA1 PHE 126 HZ 0.38 0.01 -0.09 -0.04 7.32 7.58 3n4vA1 LEU 127 H 0.12 0.60 -0.13 -0.55 8.37 8.41 3n4vA1 LEU 127 HA -0.50 -0.02 0.43 -0.75 4.35 3.51 3n4vA1 LEU 127 HB2 -0.08 0.13 0.07 -0.04 1.64 1.72 3n4vA1 LEU 127 HB3 -0.61 -0.05 -0.02 -0.04 1.64 0.91 3n4vA1 LEU 127 HG -0.19 0.11 0.01 -0.04 1.64 1.53 3n4vA1 LEU 127 HD13 -0.62 -0.02 -0.13 -0.04 0.93 0.12 3n4vA1 LEU 127 HD23 -1.15 -0.02 -0.00 -0.04 0.89 -0.32 3n4vA1 SER 128 H 0.13 0.55 -0.18 -0.55 8.46 8.41 3n4vA1 SER 128 HA 0.03 -0.00 0.43 -0.75 4.49 4.20 3n4vA1 SER 128 HB2 -0.06 0.01 0.13 -0.04 3.95 3.99 3n4vA1 SER 128 HB3 0.02 0.13 0.22 -0.04 3.93 4.26 3n4vA1 GLU 129 H -0.11 0.48 -0.19 -0.55 8.60 8.24 3n4vA1 GLU 129 HA -0.08 0.04 0.49 -0.75 4.29 3.99 3n4vA1 GLU 129 HB2 -0.23 0.06 0.26 -0.04 2.09 2.14 3n4vA1 GLU 129 HB3 -0.13 0.05 0.06 -0.04 1.99 1.93 3n4vA1 GLU 129 HG2 -0.05 0.01 0.06 -0.04 2.34 2.32 3n4vA1 GLU 129 HG3 -0.04 -0.06 0.01 -0.04 2.34 2.21 3n4vA1 LEU 130 H -0.43 0.74 0.12 -0.55 8.37 8.25 3n4vA1 LEU 130 HA -0.20 0.01 0.41 -0.75 4.35 3.81 3n4vA1 LEU 130 HB2 -0.70 -0.01 0.11 -0.04 1.64 1.00 3n4vA1 LEU 130 HB3 -0.50 0.02 0.19 -0.04 1.64 1.31 3n4vA1 LEU 130 HG 0.02 0.23 -0.32 -0.04 1.64 1.53 3n4vA1 LEU 130 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 3n4vA1 LEU 130 HD23 0.03 -0.06 -0.11 -0.04 0.89 0.71 3n4vA1 HIS 131 H -0.12 0.59 -0.34 -0.55 8.41 7.99 3n4vA1 HIS 131 HA -0.03 0.13 0.37 -0.75 4.63 4.35 3n4vA1 HIS 131 HB2 0.10 0.13 0.10 -0.04 3.26 3.55 3n4vA1 HIS 131 HB3 0.08 -0.10 0.12 -0.04 3.20 3.25 3n4vA1 HIS 131 HD2 -0.05 0.37 0.04 -0.04 6.97 7.28 3n4vA1 HIS 131 HE1 -0.37 -0.07 -0.00 -0.04 7.75 7.27 3n4vA1 SER 132 H -0.00 0.37 -0.62 -0.55 8.46 7.66 3n4vA1 SER 132 HA 0.00 0.06 0.76 -0.75 4.49 4.56 3n4vA1 SER 132 HB2 -0.03 0.12 0.18 -0.04 3.95 4.18 3n4vA1 SER 132 HB3 -0.03 -0.15 0.14 -0.04 3.93 3.86 3n4vA1 ILE 133 H -0.01 0.36 -0.13 -0.55 8.25 7.92 3n4vA1 ILE 133 HA -0.00 -0.01 0.44 -0.75 4.18 3.85 3n4vA1 ILE 133 HB -0.01 0.08 0.16 -0.04 1.89 2.08 3n4vA1 ILE 133 HG12 -0.00 -0.03 0.06 -0.04 1.49 1.48 3n4vA1 ILE 133 HG13 -0.04 0.17 0.09 -0.04 1.21 1.39 3n4vA1 ILE 133 HG23 0.08 -0.03 -0.20 -0.04 0.93 0.73 3n4vA1 ILE 133 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.83 3n4vA1 ASN 134 H 0.03 0.09 0.22 -0.55 8.53 8.33 3n4vA1 ASN 134 HA 0.01 0.07 0.47 -0.75 4.76 4.56 3n4vA1 ASN 134 HB2 0.02 0.08 0.19 -0.04 2.88 3.14 3n4vA1 ASN 134 HB3 0.06 -0.00 0.16 -0.04 2.79 2.96 3n4vA1 ASN 134 HD21 0.02 -0.02 0.04 -0.04 7.03 7.04 3n4vA1 ASN 134 HD22 0.02 0.06 0.06 -0.04 7.74 7.84 3n4vA1 ILE 135 H -0.01 0.14 0.22 -0.55 8.25 8.06 3n4vA1 ILE 135 HA -0.23 0.17 0.53 -0.75 4.18 3.89 3n4vA1 ILE 135 HB -0.13 0.15 0.10 -0.04 1.89 1.97 3n4vA1 ILE 135 HG12 -0.23 -0.04 -0.10 -0.04 1.49 1.08 3n4vA1 ILE 135 HG13 -0.39 -0.04 0.04 -0.04 1.21 0.78 3n4vA1 ILE 135 HG23 -0.02 0.00 -0.11 -0.04 0.93 0.76 3n4vA1 ILE 135 HD13 -0.94 0.01 -0.08 -0.04 0.88 -0.17 3n4vA1 SER 136 H 0.08 0.08 -0.15 -0.55 8.46 7.93 3n4vA1 SER 136 HA 0.07 0.07 0.25 -0.75 4.49 4.13 3n4vA1 SER 136 HB2 0.07 -0.00 0.05 -0.04 3.95 4.02 3n4vA1 SER 136 HB3 0.06 0.03 0.00 -0.04 3.93 3.97 3n4vA1 GLY 137 H 0.21 0.10 -0.26 -0.55 8.43 7.94 3n4vA1 GLY 137 HA2 0.07 0.11 0.44 -0.51 4.01 4.12 3n4vA1 GLY 137 HA3 0.06 -0.01 0.24 -0.51 4.01 3.79 3n4vA1 PHE 138 H 0.53 0.34 -0.33 -0.55 8.34 8.33 3n4vA1 PHE 138 HA 0.03 0.00 0.62 -0.75 4.62 4.51 3n4vA1 PHE 138 HB2 0.04 0.13 0.07 -0.04 3.15 3.34 3n4vA1 PHE 138 HB3 0.05 -0.01 -0.02 -0.04 3.06 3.03 3n4vA1 PHE 138 HD2 0.04 -0.09 -0.10 -0.04 7.28 7.09 3n4vA1 PHE 138 HE2 0.03 0.07 -0.06 -0.04 7.38 7.38 3n4vA1 PHE 138 HZ 0.02 0.05 -0.11 -0.04 7.32 7.25 3n4vA1 LYS 139 H 0.07 0.06 0.14 -0.55 8.42 8.14 3n4vA1 LYS 139 HA 0.08 0.20 0.57 -0.75 4.32 4.41 3n4vA1 LYS 139 HB2 0.06 -0.01 0.10 -0.04 1.87 1.98 3n4vA1 LYS 139 HB3 0.06 -0.17 0.18 -0.04 1.79 1.82 3n4vA1 LYS 139 HG2 0.04 0.04 0.03 -0.04 1.46 1.53 3n4vA1 LYS 139 HG3 0.02 0.12 0.04 -0.04 1.46 1.60 3n4vA1 LYS 139 HD2 0.03 0.04 0.03 -0.04 1.69 1.74 3n4vA1 LYS 139 HD3 0.04 -0.07 0.04 -0.04 1.68 1.65 3n4vA1 LYS 139 HE2 0.03 -0.00 0.02 -0.04 2.99 2.99 3n4vA1 LYS 139 HE3 0.03 -0.02 0.03 -0.04 2.99 2.98 3n4vA1 SER 140 H 0.07 0.15 0.17 -0.55 8.46 8.30 3n4vA1 SER 140 HA 0.08 0.15 0.43 -0.75 4.49 4.41 3n4vA1 SER 140 HB2 0.06 0.03 0.07 -0.04 3.95 4.07 3n4vA1 SER 140 HB3 0.05 0.04 0.13 -0.04 3.93 4.11 3n4vA1 ASN 141 H 0.08 0.06 -0.05 -0.55 8.53 8.07 3n4vA1 ASN 141 HA 0.08 0.09 0.43 -0.75 4.76 4.61 3n4vA1 ASN 141 HB2 0.08 0.04 0.09 -0.04 2.88 3.05 3n4vA1 ASN 141 HB3 0.06 -0.03 0.11 -0.04 2.79 2.89 3n4vA1 ASN 141 HD21 0.15 0.01 -0.10 -0.04 7.03 7.05 3n4vA1 ASN 141 HD22 0.15 0.01 -0.12 -0.04 7.74 7.74 3n4vA1 LEU 142 H 0.13 0.13 -0.72 -0.55 8.37 7.36 3n4vA1 LEU 142 HA 0.14 0.20 0.75 -0.75 4.35 4.68 3n4vA1 LEU 142 HB2 0.27 0.12 -0.04 -0.04 1.64 1.94 3n4vA1 LEU 142 HB3 0.26 -0.03 0.07 -0.04 1.64 1.90 3n4vA1 LEU 142 HG 0.14 -0.15 -0.17 -0.04 1.64 1.42 3n4vA1 LEU 142 HD13 0.13 -0.02 -0.03 -0.04 0.93 0.97 3n4vA1 LEU 142 HD23 0.15 0.03 -0.07 -0.04 0.89 0.96 3n4vA1 VAL 143 H 0.11 0.33 -0.07 -0.55 8.24 8.06 3n4vA1 VAL 143 HA 0.09 0.10 0.83 -0.75 4.13 4.39 3n4vA1 VAL 143 HB 0.08 -0.02 0.08 -0.04 2.12 2.23 3n4vA1 VAL 143 HG13 0.08 -0.02 -0.06 -0.04 0.97 0.93 3n4vA1 VAL 143 HG23 0.09 0.03 -0.02 -0.04 0.95 1.00 3n4vA1 LEU 144 H 0.12 0.44 0.20 -0.55 8.37 8.58 3n4vA1 LEU 144 HA 0.13 0.16 0.82 -0.75 4.35 4.71 3n4vA1 LEU 144 HB2 0.12 0.12 -0.08 -0.04 1.64 1.75 3n4vA1 LEU 144 HB3 0.16 -0.11 0.21 -0.04 1.64 1.86 3n4vA1 LEU 144 HG 0.15 0.04 -0.07 -0.04 1.64 1.72 3n4vA1 LEU 144 HD13 0.12 0.01 -0.13 -0.04 0.93 0.88 3n4vA1 LEU 144 HD23 0.25 -0.04 -0.20 -0.04 0.89 0.86 3n4vA1 ASP 145 H 0.12 0.26 0.03 -0.55 8.40 8.25 3n4vA1 ASP 145 HA 0.16 0.12 0.73 -0.75 4.63 4.89 3n4vA1 ASP 145 HB2 0.07 0.12 0.10 -0.04 2.71 2.96 3n4vA1 ASP 145 HB3 0.07 -0.01 0.20 -0.04 2.70 2.92 3n4vA1 PHE 146 H 0.39 0.30 0.27 -0.55 8.34 8.74 3n4vA1 PHE 146 HA 0.13 0.08 0.24 -0.75 4.62 4.32 3n4vA1 PHE 146 HB2 0.25 0.10 0.18 -0.04 3.15 3.63 3n4vA1 PHE 146 HB3 0.39 0.03 0.14 -0.04 3.06 3.58 3n4vA1 PHE 146 HD2 -0.05 0.05 -0.06 -0.04 7.28 7.18 3n4vA1 PHE 146 HE2 -0.23 0.00 -0.03 -0.04 7.38 7.09 3n4vA1 PHE 146 HZ -0.29 -0.00 -0.03 -0.04 7.32 6.95 3n4vA1 ARG 147 H 0.28 0.14 -0.01 -0.55 8.46 8.32 3n4vA1 ARG 147 HA -0.05 0.11 0.45 -0.75 4.34 4.09 3n4vA1 ARG 147 HB2 -0.80 0.08 0.07 -0.04 1.90 1.21 3n4vA1 ARG 147 HB3 -0.13 -0.03 0.08 -0.04 1.80 1.68 3n4vA1 ARG 147 HG2 -0.19 -0.01 -0.23 -0.04 1.67 1.19 3n4vA1 ARG 147 HG3 -0.39 0.02 0.02 -0.04 1.67 1.28 3n4vA1 ARG 147 HD2 -0.28 -0.01 -0.01 -0.04 3.22 2.88 3n4vA1 ARG 147 HD3 -0.22 0.01 -0.03 -0.04 3.22 2.93 3n4vA1 GLU 148 H 0.02 0.08 -0.36 -0.55 8.60 7.80 3n4vA1 GLU 148 HA -0.03 0.08 0.50 -0.75 4.29 4.09 3n4vA1 GLU 148 HB2 0.00 -0.00 0.07 -0.04 2.09 2.12 3n4vA1 GLU 148 HB3 0.04 0.12 0.11 -0.04 1.99 2.21 3n4vA1 GLU 148 HG2 0.03 0.03 -0.05 -0.04 2.34 2.31 3n4vA1 GLU 148 HG3 0.02 -0.01 -0.36 -0.04 2.34 1.94 3n4vA1 LYS 149 H 0.02 0.53 -0.12 -0.55 8.42 8.29 3n4vA1 LYS 149 HA 0.03 0.01 0.44 -0.75 4.32 4.04 3n4vA1 LYS 149 HB2 0.09 -0.02 0.06 -0.04 1.87 1.96 3n4vA1 LYS 149 HB3 0.05 0.10 0.17 -0.04 1.79 2.07 3n4vA1 LYS 149 HG2 -0.20 0.00 -0.00 -0.04 1.46 1.22 3n4vA1 LYS 149 HG3 -0.17 0.04 -0.54 -0.04 1.46 0.75 3n4vA1 LYS 149 HD2 0.11 -0.06 -0.07 -0.04 1.69 1.63 3n4vA1 LYS 149 HD3 0.17 0.02 -0.05 -0.04 1.68 1.79 3n4vA1 LYS 149 HE2 0.16 0.02 -0.07 -0.04 2.99 3.06 3n4vA1 LYS 149 HE3 0.09 -0.03 -0.13 -0.04 2.99 2.87 3n4vA1 ILE 150 H -0.21 0.58 -0.08 -0.55 8.25 7.99 3n4vA1 ILE 150 HA -0.02 -0.00 0.40 -0.75 4.18 3.79 3n4vA1 ILE 150 HB -0.12 0.07 0.12 -0.04 1.89 1.91 3n4vA1 ILE 150 HG12 -0.89 0.24 0.05 -0.04 1.49 0.85 3n4vA1 ILE 150 HG13 -0.49 -0.00 -0.06 -0.04 1.21 0.62 3n4vA1 ILE 150 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.79 3n4vA1 ILE 150 HD13 -0.76 -0.02 -0.04 -0.04 0.88 0.02 3n4vA1 ASN 151 H -0.06 0.54 -0.20 -0.55 8.53 8.26 3n4vA1 ASN 151 HA -0.05 0.01 0.46 -0.75 4.76 4.43 3n4vA1 ASN 151 HB2 -0.05 0.10 0.23 -0.04 2.88 3.12 3n4vA1 ASN 151 HB3 -0.05 -0.05 -0.02 -0.04 2.79 2.63 3n4vA1 ASN 151 HD21 -0.10 -0.03 -0.04 -0.04 7.03 6.82 3n4vA1 ASN 151 HD22 -0.07 -0.06 -0.06 -0.04 7.74 7.51 3n4vA1 GLU 152 H -0.02 0.59 -0.16 -0.55 8.60 8.46 3n4vA1 GLU 152 HA -0.04 0.05 0.53 -0.75 4.29 4.09 3n4vA1 GLU 152 HB2 -0.00 0.16 0.12 -0.04 2.09 2.33 3n4vA1 GLU 152 HB3 0.01 0.01 0.02 -0.04 1.99 1.98 3n4vA1 GLU 152 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.30 3n4vA1 GLU 152 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.32 3n4vA1 ASP 153 H 0.03 0.64 -0.05 -0.55 8.40 8.47 3n4vA1 ASP 153 HA 0.00 0.01 0.64 -0.75 4.63 4.53 3n4vA1 ASP 153 HB2 0.26 0.11 0.19 -0.04 2.71 3.23 3n4vA1 ASP 153 HB3 0.23 -0.06 -0.02 -0.04 2.70 2.80 3n4vA1 ASN 154 H -0.10 0.75 -0.06 -0.55 8.53 8.57 3n4vA1 ASN 154 HA -1.07 -0.05 0.30 -0.75 4.76 3.18 3n4vA1 ASN 154 HB2 -0.48 0.08 0.14 -0.04 2.88 2.58 3n4vA1 ASN 154 HB3 -0.24 0.18 0.11 -0.04 2.79 2.80 3n4vA1 ASN 154 HD21 -0.14 -0.02 -0.03 -0.04 7.03 6.80 3n4vA1 ASN 154 HD22 -0.11 0.03 -0.03 -0.04 7.74 7.58 3n4vA1 LYS 155 H -0.12 0.23 -0.75 -0.55 8.42 7.22 3n4vA1 LYS 155 HA -0.11 0.07 0.58 -0.75 4.32 4.10 3n4vA1 LYS 155 HB2 -0.06 0.12 0.15 -0.04 1.87 2.04 3n4vA1 LYS 155 HB3 -0.05 -0.05 0.01 -0.04 1.79 1.65 3n4vA1 LYS 155 HG2 -0.06 -0.05 0.00 -0.04 1.46 1.31 3n4vA1 LYS 155 HG3 -0.09 0.12 0.01 -0.04 1.46 1.46 3n4vA1 LYS 155 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.60 3n4vA1 LYS 155 HD3 -0.04 -0.05 -0.01 -0.04 1.68 1.54 3n4vA1 LYS 155 HE2 -0.04 -0.04 -0.04 -0.04 2.99 2.82 3n4vA1 LYS 155 HE3 -0.05 0.10 -0.09 -0.04 2.99 2.90 3n4vA1 LYS 156 H -0.07 0.51 0.07 -0.55 8.42 8.38 3n4vA1 LYS 156 HA -0.03 0.02 0.45 -0.75 4.32 4.01 3n4vA1 LYS 156 HB2 -0.04 0.03 0.22 -0.04 1.87 2.05 3n4vA1 LYS 156 HB3 -0.03 -0.05 0.08 -0.04 1.79 1.75 3n4vA1 LYS 156 HG2 -0.03 -0.05 0.08 -0.04 1.46 1.42 3n4vA1 LYS 156 HG3 -0.03 0.42 0.20 -0.04 1.46 2.00 3n4vA1 LYS 156 HD2 -0.04 -0.04 0.02 -0.04 1.69 1.59 3n4vA1 LYS 156 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.62 3n4vA1 LYS 156 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3n4vA1 LYS 156 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 3n4vA1 ILE 157 H -0.08 0.66 -0.13 -0.55 8.25 8.15 3n4vA1 ILE 157 HA 0.01 0.02 0.34 -0.75 4.18 3.79 3n4vA1 ILE 157 HB 0.13 -0.03 0.03 -0.04 1.89 1.97 3n4vA1 ILE 157 HG12 -0.25 0.07 -0.09 -0.04 1.49 1.17 3n4vA1 ILE 157 HG13 -0.02 0.06 -0.81 -0.04 1.21 0.40 3n4vA1 ILE 157 HG23 0.02 0.13 -0.06 -0.04 0.93 0.98 3n4vA1 ILE 157 HD13 0.30 -0.02 -0.11 -0.04 0.88 1.01 3n4vA1 LYS 158 H -0.11 0.40 -0.30 -0.55 8.42 7.87 3n4vA1 LYS 158 HA -0.03 -0.00 0.47 -0.75 4.32 4.01 3n4vA1 LYS 158 HB2 -0.10 0.30 0.26 -0.04 1.87 2.28 3n4vA1 LYS 158 HB3 -0.05 -0.01 -0.02 -0.04 1.79 1.67 3n4vA1 LYS 158 HG2 -0.04 -0.06 0.06 -0.04 1.46 1.38 3n4vA1 LYS 158 HG3 -0.10 0.02 0.06 -0.04 1.46 1.40 3n4vA1 LYS 158 HD2 -0.06 -0.00 0.00 -0.04 1.69 1.59 3n4vA1 LYS 158 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.59 3n4vA1 LYS 158 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.90 3n4vA1 LYS 158 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.90 3n4vA1 LYS 159 H -0.03 0.49 -0.22 -0.55 8.42 8.11 3n4vA1 LYS 159 HA -0.01 0.03 0.54 -0.75 4.32 4.13 3n4vA1 LYS 159 HB2 -0.02 0.01 0.12 -0.04 1.87 1.94 3n4vA1 LYS 159 HB3 -0.02 0.18 0.16 -0.04 1.79 2.07 3n4vA1 LEU 160 H 0.01 0.40 -0.08 -0.55 8.37 8.16 3n4vA1 LEU 160 HA 0.04 0.07 0.45 -0.75 4.35 4.16 3n4vA1 LEU 160 HB2 0.05 0.02 0.16 -0.04 1.64 1.82 3n4vA1 LEU 160 HB3 0.13 -0.03 -0.10 -0.04 1.64 1.60 3n4vA1 LEU 160 HG 0.19 -0.01 -0.05 -0.04 1.64 1.74 3n4vA1 LEU 160 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.86 3n4vA1 LEU 160 HD23 0.02 0.08 -0.14 -0.04 0.89 0.80 3n4vA1 LEU 161 H 0.02 0.75 -0.01 -0.55 8.37 8.59 3n4vA1 LEU 161 HA 0.02 0.05 0.41 -0.75 4.35 4.08 3n4vA1 LEU 161 HB2 0.03 0.11 0.02 -0.04 1.64 1.76 3n4vA1 LEU 161 HB3 0.01 -0.08 0.07 -0.04 1.64 1.60 3n4vA1 LEU 161 HG 0.03 0.09 0.08 -0.04 1.64 1.80 3n4vA1 LEU 161 HD13 0.10 -0.02 -0.07 -0.04 0.93 0.90 3n4vA1 LEU 161 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.67 3n4vA1 SER 162 H 0.01 0.32 -0.60 -0.55 8.46 7.64 3n4vA1 SER 162 HA 0.01 0.06 0.55 -0.75 4.49 4.36 3n4vA1 SER 162 HB2 0.00 -0.08 0.10 -0.04 3.95 3.93 3n4vA1 SER 162 HB3 -0.00 0.20 0.16 -0.04 3.93 4.25 3n4vA1 ARG 163 H 0.03 0.35 -0.37 -0.55 8.46 7.91 3n4vA1 ARG 163 HA 0.01 0.00 0.78 -0.75 4.34 4.38 3n4vA1 ARG 163 HB2 0.03 0.00 0.10 -0.04 1.90 1.99 3n4vA1 ARG 163 HB3 0.03 0.00 0.17 -0.04 1.80 1.95 3n4vA1 ARG 163 HG2 0.01 0.00 0.03 -0.04 1.67 1.67 3n4vA1 ARG 163 HG3 0.01 -0.01 0.02 -0.04 1.67 1.65 3n4vA1 ARG 163 HD2 0.01 -0.05 -0.18 -0.04 3.22 2.96 3n4vA1 ARG 163 HD3 0.00 0.01 -0.01 -0.04 3.22 3.19 3n4vA1 GLU 164 H 0.02 0.34 -0.40 -0.55 8.60 8.01 3n4vA1 GLU 164 HA 0.02 0.21 0.99 -0.75 4.29 4.76 3n4vA1 GLU 164 HB2 0.00 -0.02 0.02 -0.04 2.09 2.05 3n4vA1 GLU 164 HB3 -0.02 -0.03 -0.01 -0.04 1.99 1.90 3n4vA1 GLU 164 HG2 0.08 -0.07 -0.48 -0.04 2.34 1.83 3n4vA1 GLU 164 HG3 0.11 -0.00 -0.17 -0.04 2.34 2.23 3n4vA1 LEU 165 H 0.01 0.36 0.16 -0.55 8.37 8.35 3n4vA1 LEU 165 HA -0.01 0.13 0.94 -0.75 4.35 4.66 3n4vA1 LEU 165 HB2 0.00 0.07 0.02 -0.04 1.64 1.69 3n4vA1 LEU 165 HB3 0.01 0.02 -0.18 -0.04 1.64 1.45 3n4vA1 LEU 165 HG -0.01 -0.04 -0.03 -0.04 1.64 1.51 3n4vA1 LEU 165 HD13 -0.04 0.08 -0.22 -0.04 0.93 0.70 3n4vA1 LEU 165 HD23 0.00 0.00 -0.23 -0.04 0.89 0.62 3n4vA1 LYS 166 H -0.00 0.11 0.14 -0.55 8.42 8.12 3n4vA1 LYS 166 HA 0.00 0.20 0.67 -0.75 4.32 4.44 3n4vA1 LYS 166 HB2 0.00 -0.04 0.10 -0.04 1.87 1.89 3n4vA1 LYS 166 HB3 0.00 -0.04 0.13 -0.04 1.79 1.84 3n4vA1 LYS 166 HG2 0.00 0.02 -0.05 -0.04 1.46 1.39 3n4vA1 LYS 166 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 3n4vA1 LYS 166 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 3n4vA1 LYS 166 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 3n4vA1 LYS 166 HE2 0.00 0.04 -0.08 -0.04 2.99 2.91 3n4vA1 LYS 166 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 3n4vA1 GLY 167 H 0.01 0.17 0.16 -0.55 8.43 8.21 3n4vA1 GLY 167 HA2 0.01 0.08 0.29 -0.51 4.01 3.88 3n4vA1 GLY 167 HA3 0.01 0.08 0.35 -0.51 4.01 3.94 3n4vA1 PRO 168 HA 0.01 0.08 0.45 -0.51 4.44 4.47 3n4vA1 PRO 168 HB2 0.01 0.05 0.02 -0.04 2.28 2.31 3n4vA1 PRO 168 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 3n4vA1 PRO 168 HG2 0.00 0.08 0.05 -0.04 2.03 2.12 3n4vA1 PRO 168 HG3 0.01 0.07 0.07 -0.04 2.03 2.13 3n4vA1 PRO 168 HD2 0.00 0.02 -0.18 -0.04 3.68 3.49 3n4vA1 PRO 168 HD3 0.01 0.09 0.13 -0.04 3.65 3.84 3n4vA1 GLN 169 H 0.01 0.22 -0.17 -0.55 8.47 7.98 3n4vA1 GLN 169 HA 0.01 0.12 0.52 -0.75 4.36 4.26 3n4vA1 GLN 169 HB2 0.00 0.02 0.06 -0.04 2.15 2.19 3n4vA1 GLN 169 HB3 -0.01 0.08 0.12 -0.04 2.02 2.18 3n4vA1 GLN 169 HG2 -0.01 0.12 0.08 -0.04 2.40 2.54 3n4vA1 GLN 169 HG3 -0.00 -0.01 -0.01 -0.04 2.39 2.32 3n4vA1 GLN 169 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 3n4vA1 GLN 169 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 3n4vA1 MET 170 H 0.02 0.32 -0.43 -0.55 8.47 7.83 3n4vA1 MET 170 HA 0.05 0.09 0.52 -0.75 4.52 4.42 3n4vA1 MET 170 HB2 0.02 0.08 -0.18 -0.04 2.15 2.03 3n4vA1 MET 170 HB3 0.02 0.07 -0.01 -0.04 2.03 2.07 3n4vA1 MET 170 HG2 0.01 0.04 -0.09 -0.04 2.63 2.56 3n4vA1 MET 170 HG3 0.03 -0.07 -0.14 -0.04 2.56 2.33 3n4vA1 MET 170 HE3 0.00 0.01 -0.05 -0.04 2.10 2.03 3n4vA1 LYS 171 H 0.03 0.44 -0.07 -0.55 8.42 8.26 3n4vA1 LYS 171 HA 0.04 0.03 0.55 -0.75 4.32 4.19 3n4vA1 LYS 171 HB2 0.02 0.10 0.15 -0.04 1.87 2.10 3n4vA1 LYS 171 HB3 0.03 0.11 0.06 -0.04 1.79 1.94 3n4vA1 LYS 171 HG2 0.04 -0.08 0.04 -0.04 1.46 1.42 3n4vA1 LYS 171 HG3 0.02 -0.00 0.03 -0.04 1.46 1.47 3n4vA1 LYS 171 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 3n4vA1 LYS 171 HD3 0.02 0.00 -0.00 -0.04 1.68 1.66 3n4vA1 LYS 171 HE2 0.03 0.09 -0.02 -0.04 2.99 3.04 3n4vA1 LYS 171 HE3 0.04 -0.04 -0.18 -0.04 2.99 2.77 3n4vA1 ALA 172 H 0.05 0.26 -0.38 -0.55 8.40 7.78 3n4vA1 ALA 172 HA 0.07 0.05 0.33 -0.75 4.34 4.03 3n4vA1 ALA 172 HB3 0.04 0.07 0.08 -0.04 1.41 1.56 3n4vA1 VAL 173 H 0.12 0.23 -0.39 -0.55 8.24 7.65 3n4vA1 VAL 173 HA 0.29 0.11 0.69 -0.75 4.13 4.46 3n4vA1 VAL 173 HB 0.52 0.00 0.04 -0.04 2.12 2.64 3n4vA1 VAL 173 HG13 0.15 0.04 0.07 -0.04 0.97 1.20 3n4vA1 VAL 173 HG23 0.23 -0.01 -0.16 -0.04 0.95 0.97 3n4vA1 ASP 174 H 0.10 0.62 0.06 -0.55 8.40 8.63 3n4vA1 ASP 174 HA 0.08 -0.00 0.43 -0.75 4.63 4.38 3n4vA1 ASP 174 HB2 0.05 0.04 0.26 -0.04 2.71 3.02 3n4vA1 ASP 174 HB3 0.04 -0.03 0.01 -0.04 2.70 2.68 3n4vA1 ASP 175 H 0.10 0.85 -0.28 -0.55 8.40 8.52 3n4vA1 ASP 175 HA 0.07 -0.01 0.45 -0.75 4.63 4.38 3n4vA1 ASP 175 HB2 0.10 0.16 0.07 -0.04 2.71 3.01 3n4vA1 ASP 175 HB3 0.09 -0.06 -0.04 -0.04 2.70 2.65 3n4vA1 PHE 176 H 0.24 0.34 -0.34 -0.55 8.34 8.03 3n4vA1 PHE 176 HA -0.00 0.03 0.49 -0.75 4.62 4.38 3n4vA1 PHE 176 HB2 0.03 0.10 0.18 -0.04 3.15 3.42 3n4vA1 PHE 176 HB3 -0.04 0.06 0.24 -0.04 3.06 3.27 3n4vA1 PHE 176 HD2 -0.33 0.00 -0.01 -0.04 7.28 6.89 3n4vA1 PHE 176 HE2 -0.09 -0.02 -0.05 -0.04 7.38 7.18 3n4vA1 PHE 176 HZ 0.02 0.03 -0.03 -0.04 7.32 7.31 3n4vA1 TYR 177 H 0.18 0.63 -0.01 -0.55 8.29 8.54 3n4vA1 TYR 177 HA -0.36 0.03 0.55 -0.75 4.56 4.03 3n4vA1 TYR 177 HB2 -0.09 0.11 0.11 -0.04 3.06 3.16 3n4vA1 TYR 177 HB3 -0.11 -0.02 -0.03 -0.04 2.98 2.78 3n4vA1 TYR 177 HD2 -0.15 0.05 -0.03 -0.04 7.15 6.98 3n4vA1 TYR 177 HE2 -0.36 0.01 -0.01 -0.04 6.85 6.45 3n4vA1 ARG 178 H 0.05 0.40 -0.33 -0.55 8.46 8.03 3n4vA1 ARG 178 HA 0.02 0.02 0.39 -0.75 4.34 4.02 3n4vA1 ARG 178 HB2 0.04 0.18 0.15 -0.04 1.90 2.22 3n4vA1 ARG 178 HB3 0.03 0.06 0.06 -0.04 1.80 1.91 3n4vA1 ARG 178 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.58 3n4vA1 ARG 178 HG3 0.01 -0.02 0.01 -0.04 1.67 1.63 3n4vA1 ARG 178 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 3n4vA1 ARG 178 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.17 3n4vA1 ASP 179 H -0.01 0.55 -0.11 -0.55 8.40 8.29 3n4vA1 ASP 179 HA 0.03 0.00 0.33 -0.75 4.63 4.24 3n4vA1 ASP 179 HB2 -0.02 0.12 0.18 -0.04 2.71 2.95 3n4vA1 ASP 179 HB3 0.05 -0.06 -0.00 -0.04 2.70 2.64 3n4vA1 ILE 180 H -0.25 0.42 -0.35 -0.55 8.25 7.52 3n4vA1 ILE 180 HA -0.04 0.00 0.41 -0.75 4.18 3.80 3n4vA1 ILE 180 HB -0.34 0.16 0.17 -0.04 1.89 1.84 3n4vA1 ILE 180 HG12 -0.67 -0.08 0.03 -0.04 1.49 0.74 3n4vA1 ILE 180 HG13 -1.03 0.32 0.13 -0.04 1.21 0.59 3n4vA1 ILE 180 HG23 -0.31 -0.03 -0.19 -0.04 0.93 0.36 3n4vA1 ILE 180 HD13 -1.04 -0.04 -0.03 -0.04 0.88 -0.27 3n4vA1 LEU 181 H -0.01 0.56 -0.08 -0.55 8.37 8.30 3n4vA1 LEU 181 HA 0.16 -0.02 0.28 -0.75 4.35 4.02 3n4vA1 LEU 181 HB2 -0.00 0.10 0.09 -0.04 1.64 1.79 3n4vA1 LEU 181 HB3 -0.07 -0.07 0.05 -0.04 1.64 1.52 3n4vA1 LEU 181 HG 0.01 0.07 0.07 -0.04 1.64 1.76 3n4vA1 LEU 181 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 3n4vA1 LEU 181 HD23 -0.08 -0.04 -0.02 -0.04 0.89 0.71 3n4vA1 GLU 182 H 0.09 0.35 -0.64 -0.55 8.60 7.85 3n4vA1 GLU 182 HA 0.05 0.06 0.56 -0.75 4.29 4.21 3n4vA1 GLU 182 HB2 0.05 0.15 0.05 -0.04 2.09 2.30 3n4vA1 GLU 182 HB3 0.04 -0.10 0.08 -0.04 1.99 1.98 3n4vA1 GLU 182 HG2 0.02 -0.05 -0.02 -0.04 2.34 2.25 3n4vA1 GLU 182 HG3 0.02 0.05 -0.07 -0.04 2.34 2.29 3n4vA1 ASN 183 H 0.25 0.50 -0.32 -0.55 8.53 8.42 3n4vA1 ASN 183 HA 0.06 0.10 0.92 -0.75 4.76 5.09 3n4vA1 ASN 183 HB2 0.14 0.17 0.10 -0.04 2.88 3.25 3n4vA1 ASN 183 HB3 0.33 0.06 0.24 -0.04 2.79 3.37 3n4vA1 ASN 183 HD21 -0.22 -0.03 -0.03 -0.04 7.03 6.71 3n4vA1 ASN 183 HD22 0.03 0.07 -0.02 -0.04 7.74 7.78 3n4vA1 GLU 184 H 0.05 0.24 0.16 -0.55 8.60 8.51 3n4vA1 GLU 184 HA 0.34 0.11 0.18 -0.75 4.29 4.17 3n4vA1 GLU 184 HB2 0.02 0.01 0.12 -0.04 2.09 2.20 3n4vA1 GLU 184 HB3 0.05 -0.02 0.05 -0.04 1.99 2.04 3n4vA1 GLU 184 HG2 0.05 0.09 0.04 -0.04 2.34 2.48 3n4vA1 GLU 184 HG3 0.03 0.01 0.02 -0.04 2.34 2.37 3n4vA1 ILE 185 H -0.16 0.10 -0.30 -0.55 8.25 7.34 3n4vA1 ILE 185 HA -0.11 0.10 0.31 -0.75 4.18 3.72 3n4vA1 ILE 185 HB -0.26 -0.03 0.06 -0.04 1.89 1.63 3n4vA1 ILE 185 HG12 -0.12 0.02 0.09 -0.04 1.49 1.45 3n4vA1 ILE 185 HG13 -0.10 0.01 0.05 -0.04 1.21 1.12 3n4vA1 ILE 185 HG23 -0.74 0.01 -0.20 -0.04 0.93 -0.04 3n4vA1 ILE 185 HD13 -0.11 -0.00 -0.00 -0.04 0.88 0.72 3n4vA1 TYR 186 H -0.46 0.37 -0.41 -0.55 8.29 7.24 3n4vA1 TYR 186 HA -0.23 0.07 0.57 -0.75 4.56 4.21 3n4vA1 TYR 186 HB2 -1.41 0.12 -0.02 -0.04 3.06 1.71 3n4vA1 TYR 186 HB3 -0.34 -0.07 0.05 -0.04 2.98 2.57 3n4vA1 TYR 186 HD2 -0.16 0.17 0.05 -0.04 7.15 7.18 3n4vA1 TYR 186 HE2 -0.05 0.03 0.00 -0.04 6.85 6.79 3n4vA1 PHE 187 H 0.01 0.62 -0.08 -0.55 8.34 8.35 3n4vA1 PHE 187 HA 0.26 0.11 0.86 -0.75 4.62 5.09 3n4vA1 PHE 187 HB2 0.05 0.06 0.03 -0.04 3.15 3.25 3n4vA1 PHE 187 HB3 0.05 -0.08 0.08 -0.04 3.06 3.07 3n4vA1 PHE 187 HD2 0.20 -0.07 -0.10 -0.04 7.28 7.27 3n4vA1 PHE 187 HE2 0.03 0.10 -0.19 -0.04 7.38 7.27 3n4vA1 PHE 187 HZ -0.06 -0.02 -0.19 -0.04 7.32 7.01 3n4vA1 LYS 188 H 0.08 0.52 0.07 -0.55 8.42 8.53 3n4vA1 LYS 188 HA -0.13 0.14 0.75 -0.75 4.32 4.32 3n4vA1 LYS 188 HB2 0.00 -0.05 0.06 -0.04 1.87 1.84 3n4vA1 LYS 188 HB3 -0.02 -0.02 0.13 -0.04 1.79 1.83 3n4vA1 LYS 188 HG2 -0.14 0.00 -0.10 -0.04 1.46 1.18 3n4vA1 LYS 188 HG3 -0.11 0.03 -0.00 -0.04 1.46 1.33 3n4vA1 LYS 188 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 3n4vA1 LYS 188 HD3 -0.04 -0.04 -0.01 -0.04 1.68 1.55 3n4vA1 LYS 188 HE2 -0.06 -0.00 -0.03 -0.04 2.99 2.86 3n4vA1 LYS 188 HE3 -0.07 0.02 -0.03 -0.04 2.99 2.88 3n4vA1 TYR 189 H -0.51 0.42 0.09 -0.55 8.29 7.74 3n4vA1 TYR 189 HA -0.17 0.11 0.63 -0.75 4.56 4.38 3n4vA1 TYR 189 HB2 -0.04 -0.04 -0.01 -0.04 3.06 2.93 3n4vA1 TYR 189 HB3 -0.07 0.08 -0.20 -0.04 2.98 2.75 3n4vA1 TYR 189 HD2 -0.05 0.06 -0.67 -0.04 7.15 6.45 3n4vA1 TYR 189 HE2 -0.01 0.05 -0.11 -0.04 6.85 6.74 3n4vA1 TYR 190 H 0.20 0.11 0.09 -0.55 8.29 8.15 3n4vA1 TYR 190 HA 0.01 0.18 0.83 -0.75 4.56 4.82 3n4vA1 TYR 190 HB2 0.03 -0.04 0.21 -0.04 3.06 3.22 3n4vA1 TYR 190 HB3 0.02 0.11 0.07 -0.04 2.98 3.13 3n4vA1 TYR 190 HD2 0.00 0.01 0.04 -0.04 7.15 7.16 3n4vA1 TYR 190 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.77 3n4vA1 PRO 191 HA 0.33 0.10 0.23 -0.51 4.44 4.59 3n4vA1 PRO 191 HB2 0.07 0.01 -0.07 -0.04 2.28 2.25 3n4vA1 PRO 191 HB3 0.18 -0.02 -0.04 -0.04 2.02 2.10 3n4vA1 PRO 191 HG2 -0.04 -0.01 0.08 -0.04 2.03 2.02 3n4vA1 PRO 191 HG3 -0.23 0.03 0.06 -0.04 2.03 1.86 3n4vA1 PRO 191 HD2 0.06 0.06 0.21 -0.04 3.68 3.97 3n4vA1 PRO 191 HD3 -0.09 0.42 0.53 -0.04 3.65 4.46 3n4vA1 CYS 192 H 0.05 0.51 0.36 -0.55 8.50 8.86 3n4vA1 CYS 192 HA -0.04 0.06 0.55 -0.75 4.58 4.40 3n4vA1 CYS 192 HB2 -0.00 0.15 0.22 -0.04 2.97 3.29 3n4vA1 CYS 192 HB3 0.02 0.10 -0.22 -0.04 2.97 2.83 3n4vA1 LEU 193 H -0.09 0.26 0.13 -0.55 8.37 8.13 3n4vA1 LEU 193 HA -0.08 0.07 0.51 -0.75 4.35 4.09 3n4vA1 LEU 193 HB2 -0.28 -0.02 0.04 -0.04 1.64 1.34 3n4vA1 LEU 193 HB3 -0.04 0.17 0.12 -0.04 1.64 1.85 3n4vA1 LEU 193 HG 0.08 -0.05 -0.31 -0.04 1.64 1.31 3n4vA1 LEU 193 HD13 0.05 0.01 -0.14 -0.04 0.93 0.80 3n4vA1 LEU 193 HD23 0.12 0.01 -0.09 -0.04 0.89 0.88 3n4vA1 ILE 194 H 0.03 0.77 0.40 -0.55 8.25 8.90 3n4vA1 ILE 194 HA 0.15 0.18 0.75 -0.75 4.18 4.50 3n4vA1 ILE 194 HB 0.03 -0.21 0.01 -0.04 1.89 1.68 3n4vA1 ILE 194 HG12 -0.00 0.20 -0.05 -0.04 1.49 1.60 3n4vA1 ILE 194 HG13 0.03 -0.04 -0.32 -0.04 1.21 0.83 3n4vA1 ILE 194 HG23 -0.13 0.08 -0.45 -0.04 0.93 0.39 3n4vA1 ILE 194 HD13 -0.04 -0.02 -0.19 -0.04 0.88 0.60 3n4vA1 HIS 195 H 0.10 0.15 0.08 -0.55 8.41 8.19 3n4vA1 HIS 195 HA -0.00 0.14 0.46 -0.75 4.63 4.48 3n4vA1 HIS 195 HB2 -0.05 0.10 0.05 -0.04 3.26 3.33 3n4vA1 HIS 195 HB3 -0.05 -0.12 0.08 -0.04 3.20 3.08 3n4vA1 HIS 195 HD2 -1.09 0.01 -0.14 -0.04 6.97 5.71 3n4vA1 HIS 195 HE1 -0.30 0.11 -0.07 -0.04 7.75 7.44 3n4vA1 ASN 196 H 0.12 0.04 -0.13 -0.55 8.53 8.01 3n4vA1 ASN 196 HA 0.07 -0.03 0.13 -0.75 4.76 4.18 3n4vA1 ASN 196 HB2 0.03 0.02 -0.58 -0.04 2.88 2.31 3n4vA1 ASN 196 HB3 0.01 0.18 -0.45 -0.04 2.79 2.50 3n4vA1 ASN 196 HD21 0.10 -0.11 -0.06 -0.04 7.03 6.93 3n4vA1 ASN 196 HD22 0.07 0.49 -0.07 -0.04 7.74 8.19 3n4vA1 ASP 197 H 0.53 0.09 -0.75 -0.55 8.40 7.72 3n4vA1 ASP 197 HA 0.13 0.12 0.23 -0.75 4.63 4.36 3n4vA1 ASP 197 HB2 0.01 0.06 -0.11 -0.04 2.71 2.63 3n4vA1 ASP 197 HB3 -0.03 0.10 0.05 -0.04 2.70 2.78 3n4vA1 PHE 198 H 0.26 0.13 -0.14 -0.55 8.34 8.03 3n4vA1 PHE 198 HA -0.40 0.15 0.25 -0.75 4.62 3.86 3n4vA1 PHE 198 HB2 -0.07 -0.20 0.09 -0.04 3.15 2.93 3n4vA1 PHE 198 HB3 -0.09 0.11 0.24 -0.04 3.06 3.27 3n4vA1 PHE 198 HD2 -0.52 0.09 -0.01 -0.04 7.28 6.80 3n4vA1 PHE 198 HE2 -0.27 0.01 -0.05 -0.04 7.38 7.03 3n4vA1 PHE 198 HZ -0.16 0.03 -0.03 -0.04 7.32 7.12 3n4vA1 SER 199 H -0.11 0.35 0.27 -0.55 8.46 8.43 3n4vA1 SER 199 HA -0.29 0.18 0.67 -0.75 4.49 4.30 3n4vA1 SER 199 HB2 -0.22 -0.10 0.09 -0.04 3.95 3.68 3n4vA1 SER 199 HB3 -0.09 0.21 -0.27 -0.04 3.93 3.73 3n4vA1 SER 200 H -0.47 0.20 0.17 -0.55 8.46 7.82 3n4vA1 SER 200 HA -0.25 0.10 0.23 -0.75 4.49 3.82 3n4vA1 SER 200 HB2 -0.22 0.13 -0.00 -0.04 3.95 3.82 3n4vA1 SER 200 HB3 -0.84 -0.02 0.18 -0.04 3.93 3.20 3n4vA1 ASP 201 H -0.35 0.10 -0.19 -0.55 8.40 7.41 3n4vA1 ASP 201 HA -0.19 0.08 0.40 -0.75 4.63 4.17 3n4vA1 ASP 201 HB2 -0.39 -0.02 0.05 -0.04 2.71 2.31 3n4vA1 ASP 201 HB3 -0.38 0.03 0.02 -0.04 2.70 2.33 3n4vA1 HIS 202 H -0.31 0.63 -0.28 -0.55 8.41 7.90 3n4vA1 HIS 202 HA -0.07 0.15 0.83 -0.75 4.63 4.78 3n4vA1 HIS 202 HB2 -0.26 -0.02 0.09 -0.04 3.26 3.04 3n4vA1 HIS 202 HB3 -0.08 0.18 0.15 -0.04 3.20 3.41 3n4vA1 HIS 202 HD2 -0.05 0.19 0.14 -0.04 6.97 7.20 3n4vA1 HIS 202 HE1 0.01 -0.07 -0.10 -0.04 7.75 7.55 3n4vA1 ILE 203 H -0.16 0.32 -0.14 -0.55 8.25 7.72 3n4vA1 ILE 203 HA -0.16 0.22 0.95 -0.75 4.18 4.44 3n4vA1 ILE 203 HB -0.09 -0.01 0.18 -0.04 1.89 1.94 3n4vA1 ILE 203 HG12 -0.60 0.06 -0.06 -0.04 1.49 0.85 3n4vA1 ILE 203 HG13 -0.49 -0.00 -0.28 -0.04 1.21 0.40 3n4vA1 ILE 203 HG23 -0.06 0.01 -0.07 -0.04 0.93 0.78 3n4vA1 ILE 203 HD13 -0.30 -0.02 -0.18 -0.04 0.88 0.33 3n4vA1 LEU 204 H -0.03 0.49 -0.02 -0.55 8.37 8.26 3n4vA1 LEU 204 HA 0.03 0.15 0.46 -0.75 4.35 4.24 3n4vA1 LEU 204 HB2 0.01 -0.02 -0.16 -0.04 1.64 1.42 3n4vA1 LEU 204 HB3 0.02 -0.01 -0.27 -0.04 1.64 1.34 3n4vA1 LEU 204 HG 0.01 -0.03 -0.44 -0.04 1.64 1.14 3n4vA1 LEU 204 HD13 0.03 0.03 -0.31 -0.04 0.93 0.63 3n4vA1 LEU 204 HD23 0.01 0.01 -0.49 -0.04 0.89 0.38 3n4vA1 PHE 205 H 0.13 0.50 0.34 -0.55 8.34 8.76 3n4vA1 PHE 205 HA -0.03 0.12 0.92 -0.75 4.62 4.87 3n4vA1 PHE 205 HB2 -0.04 -0.01 -0.25 -0.04 3.15 2.81 3n4vA1 PHE 205 HB3 -0.03 0.08 -0.11 -0.04 3.06 2.96 3n4vA1 PHE 205 HD2 -0.03 -0.04 -0.35 -0.04 7.28 6.82 3n4vA1 PHE 205 HE2 -0.03 0.03 -0.29 -0.04 7.38 7.04 3n4vA1 PHE 205 HZ -0.03 0.08 -0.25 -0.04 7.32 7.08 3n4vA1 ASP 206 H -0.94 0.65 0.13 -0.55 8.40 7.69 3n4vA1 ASP 206 HA -0.11 0.12 0.89 -0.75 4.63 4.77 3n4vA1 ASP 206 HB2 -0.16 0.13 -0.02 -0.04 2.71 2.61 3n4vA1 ASP 206 HB3 -0.30 0.07 0.20 -0.04 2.70 2.62 3n4vA1 THR 207 H 0.03 0.24 0.10 -0.55 8.28 8.09 3n4vA1 THR 207 HA 0.24 0.09 0.21 -0.75 4.39 4.18 3n4vA1 THR 207 HB 0.11 0.07 0.01 -0.04 4.32 4.47 3n4vA1 THR 207 HG23 0.26 0.02 -0.07 -0.04 1.22 1.38 3n4vA1 GLU 208 H -0.02 0.04 -0.11 -0.55 8.60 7.95 3n4vA1 GLU 208 HA -0.00 0.13 0.55 -0.75 4.29 4.21 3n4vA1 GLU 208 HB2 -0.02 -0.05 0.09 -0.04 2.09 2.08 3n4vA1 GLU 208 HB3 -0.03 0.01 0.01 -0.04 1.99 1.94 3n4vA1 GLU 208 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.29 3n4vA1 GLU 208 HG3 -0.01 0.05 -0.03 -0.04 2.34 2.31 3n4vA1 LYS 209 H -0.10 0.03 -0.25 -0.55 8.42 7.54 3n4vA1 LYS 209 HA -0.05 0.15 0.53 -0.75 4.32 4.19 3n4vA1 LYS 209 HB2 -0.14 -0.06 0.06 -0.04 1.87 1.70 3n4vA1 LYS 209 HB3 -0.12 0.02 -0.08 -0.04 1.79 1.57 3n4vA1 LYS 209 HG2 -0.05 0.03 0.01 -0.04 1.46 1.42 3n4vA1 LYS 209 HG3 -0.05 -0.05 -0.07 -0.04 1.46 1.25 3n4vA1 LYS 209 HD2 -0.08 0.04 -0.03 -0.04 1.69 1.58 3n4vA1 LYS 209 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.59 3n4vA1 LYS 209 HE2 -0.06 -0.07 -0.03 -0.04 2.99 2.79 3n4vA1 LYS 209 HE3 -0.08 0.01 -0.03 -0.04 2.99 2.86 3n4vA1 ASN 210 H -0.13 0.09 -0.25 -0.55 8.53 7.70 3n4vA1 ASN 210 HA 0.01 -0.06 0.22 -0.75 4.76 4.18 3n4vA1 ASN 210 HB2 0.03 0.09 -0.26 -0.04 2.88 2.70 3n4vA1 ASN 210 HB3 0.09 -0.07 0.30 -0.04 2.79 3.07 3n4vA1 ASN 210 HD21 0.09 -0.01 0.04 -0.04 7.03 7.11 3n4vA1 ASN 210 HD22 0.10 -0.08 0.07 -0.04 7.74 7.79 3n4vA1 THR 211 H -0.64 0.28 -0.03 -0.55 8.28 7.34 3n4vA1 THR 211 HA -0.09 0.13 0.71 -0.75 4.39 4.39 3n4vA1 THR 211 HB -0.09 0.08 0.03 -0.04 4.32 4.30 3n4vA1 THR 211 HG23 -0.05 0.04 -0.24 -0.04 1.22 0.93 3n4vA1 ILE 212 H 0.02 0.12 0.11 -0.55 8.25 7.94 3n4vA1 ILE 212 HA 0.01 0.05 0.70 -0.75 4.18 4.19 3n4vA1 ILE 212 HB 0.03 -0.00 0.10 -0.04 1.89 1.98 3n4vA1 ILE 212 HG12 0.17 0.04 -0.02 -0.04 1.49 1.64 3n4vA1 ILE 212 HG13 0.25 -0.09 0.06 -0.04 1.21 1.38 3n4vA1 ILE 212 HG23 -0.01 0.06 -0.02 -0.04 0.93 0.91 3n4vA1 ILE 212 HD13 0.07 -0.00 0.02 -0.04 0.88 0.93 3n4vA1 CYS 213 H -0.04 0.49 0.26 -0.55 8.50 8.67 3n4vA1 CYS 213 HA -0.04 0.20 0.86 -0.75 4.58 4.84 3n4vA1 CYS 213 HB2 -0.05 0.01 0.08 -0.04 2.97 2.96 3n4vA1 CYS 213 HB3 -0.13 0.02 -0.23 -0.04 2.97 2.59 3n4vA1 GLY 214 H -0.03 0.22 0.19 -0.55 8.43 8.27 3n4vA1 GLY 214 HA2 0.02 0.32 0.36 -0.51 4.01 4.20 3n4vA1 GLY 214 HA3 0.01 0.02 0.30 -0.51 4.01 3.84 3n4vA1 ILE 215 H 0.07 0.60 0.25 -0.55 8.25 8.62 3n4vA1 ILE 215 HA -0.08 0.18 0.83 -0.75 4.18 4.36 3n4vA1 ILE 215 HB 0.07 0.03 0.05 -0.04 1.89 2.00 3n4vA1 ILE 215 HG12 -0.38 -0.04 -0.37 -0.04 1.49 0.65 3n4vA1 ILE 215 HG13 -1.46 -0.03 -0.07 -0.04 1.21 -0.39 3n4vA1 ILE 215 HG23 -0.08 -0.00 -0.07 -0.04 0.93 0.73 3n4vA1 ILE 215 HD13 -0.29 0.04 0.16 -0.04 0.88 0.75 3n4vA1 ILE 216 H 0.03 0.61 0.28 -0.55 8.25 8.62 3n4vA1 ILE 216 HA 0.30 0.21 1.04 -0.75 4.18 4.97 3n4vA1 ILE 216 HB 0.07 -0.14 0.10 -0.04 1.89 1.88 3n4vA1 ILE 216 HG12 0.08 0.06 -0.05 -0.04 1.49 1.53 3n4vA1 ILE 216 HG13 0.14 -0.01 -0.22 -0.04 1.21 1.07 3n4vA1 ILE 216 HG23 0.07 0.01 -0.30 -0.04 0.93 0.67 3n4vA1 ILE 216 HD13 0.08 0.03 -0.08 -0.04 0.88 0.87 3n4vA1 ASP 217 H 0.07 0.11 0.11 -0.55 8.40 8.14 3n4vA1 ASP 217 HA -0.07 -0.07 0.37 -0.75 4.63 4.12 3n4vA1 ASP 217 HB2 -0.41 0.23 -0.03 -0.04 2.71 2.46 3n4vA1 ASP 217 HB3 -0.28 -0.08 0.06 -0.04 2.70 2.35 3n4vA1 PHE 218 H 0.18 0.13 0.04 -0.55 8.34 8.14 3n4vA1 PHE 218 HA -0.39 0.26 0.76 -0.75 4.62 4.50 3n4vA1 PHE 218 HB2 -0.05 0.01 0.03 -0.04 3.15 3.09 3n4vA1 PHE 218 HB3 -0.05 0.06 0.11 -0.04 3.06 3.14 3n4vA1 PHE 218 HD2 0.01 -0.10 -0.18 -0.04 7.28 6.97 3n4vA1 PHE 218 HE2 0.22 0.09 -0.23 -0.04 7.38 7.41 3n4vA1 PHE 218 HZ 0.37 0.03 -0.16 -0.04 7.32 7.52 3n4vA1 GLY 219 H -0.06 0.02 -0.34 -0.55 8.43 7.50 3n4vA1 GLY 219 HA2 0.05 0.15 0.25 -0.51 4.01 3.95 3n4vA1 GLY 219 HA3 0.01 -0.06 0.16 -0.51 4.01 3.60 3n4vA1 ASP 220 H -0.10 0.06 -0.35 -0.55 8.40 7.47 3n4vA1 ASP 220 HA 0.05 0.13 0.76 -0.75 4.63 4.81 3n4vA1 ASP 220 HB2 -0.05 0.00 -0.21 -0.04 2.71 2.41 3n4vA1 ASP 220 HB3 0.04 0.06 -0.09 -0.04 2.70 2.66 3n4vA1 ALA 221 H -0.06 0.12 -0.29 -0.55 8.40 7.63 3n4vA1 ALA 221 HA -0.01 0.12 0.21 -0.75 4.34 3.91 3n4vA1 ALA 221 HB3 0.07 -0.03 0.12 -0.04 1.41 1.53 3n4vA1 ALA 222 H 0.06 0.47 0.31 -0.55 8.40 8.69 3n4vA1 ALA 222 HA 0.11 0.09 0.66 -0.75 4.34 4.45 3n4vA1 ALA 222 HB3 0.09 0.05 -0.22 -0.04 1.41 1.29 3n4vA1 ILE 223 H 0.07 0.68 0.25 -0.55 8.25 8.71 3n4vA1 ILE 223 HA -0.03 0.25 0.71 -0.75 4.18 4.37 3n4vA1 ILE 223 HB 0.04 -0.05 0.14 -0.04 1.89 1.98 3n4vA1 ILE 223 HG12 -0.24 0.00 -0.16 -0.04 1.49 1.05 3n4vA1 ILE 223 HG13 -0.20 -0.04 -0.18 -0.04 1.21 0.75 3n4vA1 ILE 223 HG23 0.02 -0.01 -0.21 -0.04 0.93 0.68 3n4vA1 ILE 223 HD13 -0.08 0.00 -0.14 -0.04 0.88 0.62 3n4vA1 SER 224 H 0.01 0.76 0.31 -0.55 8.46 8.99 3n4vA1 SER 224 HA 0.14 0.13 0.73 -0.75 4.49 4.74 3n4vA1 SER 224 HB2 0.04 0.08 -0.42 -0.04 3.95 3.61 3n4vA1 SER 224 HB3 -0.04 0.03 -0.16 -0.04 3.93 3.71 3n4vA1 ASP 225 H -0.41 0.13 0.12 -0.55 8.40 7.69 3n4vA1 ASP 225 HA -0.68 0.22 0.47 -0.75 4.63 3.88 3n4vA1 ASP 225 HB2 -2.09 0.12 0.08 -0.04 2.71 0.77 3n4vA1 ASP 225 HB3 -0.68 -0.05 0.17 -0.04 2.70 2.10 3n4vA1 PRO 226 HA -0.47 0.08 0.38 -0.51 4.44 3.93 3n4vA1 PRO 226 HB2 -0.13 -0.01 -0.05 -0.04 2.28 2.05 3n4vA1 PRO 226 HB3 -0.62 0.18 0.11 -0.04 2.02 1.65 3n4vA1 PRO 226 HG2 -0.01 -0.13 0.10 -0.04 2.03 1.95 3n4vA1 PRO 226 HG3 -0.01 0.26 0.12 -0.04 2.03 2.36 3n4vA1 PRO 226 HD2 -0.14 -0.01 0.21 -0.04 3.68 3.70 3n4vA1 PRO 226 HD3 -0.09 0.36 0.29 -0.04 3.65 4.17 3n4vA1 ASP 227 H -0.07 0.18 -0.25 -0.55 8.40 7.71 3n4vA1 ASP 227 HA 0.34 0.07 0.42 -0.75 4.63 4.70 3n4vA1 ASP 227 HB2 -0.06 0.05 -0.02 -0.04 2.71 2.65 3n4vA1 ASP 227 HB3 0.03 -0.03 -0.00 -0.04 2.70 2.66 3n4vA1 ASN 228 H -0.12 0.50 -0.38 -0.55 8.53 7.99 3n4vA1 ASN 228 HA -0.02 0.02 0.42 -0.75 4.76 4.43 3n4vA1 ASN 228 HB2 -0.10 0.26 0.08 -0.04 2.88 3.08 3n4vA1 ASN 228 HB3 -0.03 -0.04 -0.05 -0.04 2.79 2.63 3n4vA1 ASN 228 HD21 -0.32 -0.01 0.03 -0.04 7.03 6.69 3n4vA1 ASN 228 HD22 -0.13 0.03 0.00 -0.04 7.74 7.60 3n4vA1 ASP 229 H -0.06 0.50 -0.27 -0.55 8.40 8.03 3n4vA1 ASP 229 HA -0.01 -0.03 0.46 -0.75 4.63 4.30 3n4vA1 ASP 229 HB2 -0.17 0.29 0.14 -0.04 2.71 2.92 3n4vA1 ASP 229 HB3 -0.55 0.03 0.05 -0.04 2.70 2.19 3n4vA1 PHE 230 H 0.12 0.31 -0.28 -0.55 8.34 7.93 3n4vA1 PHE 230 HA 0.05 0.18 0.86 -0.75 4.62 4.96 3n4vA1 PHE 230 HB2 -0.08 0.05 0.05 -0.04 3.15 3.14 3n4vA1 PHE 230 HB3 -0.07 -0.05 -0.00 -0.04 3.06 2.89 3n4vA1 PHE 230 HD2 -0.08 -0.02 0.00 -0.04 7.28 7.14 3n4vA1 PHE 230 HE2 -0.26 0.04 -0.19 -0.04 7.38 6.93 3n4vA1 PHE 230 HZ -2.27 0.09 -0.12 -0.04 7.32 4.98 3n4vA1 ILE 231 H 0.15 0.48 0.05 -0.55 8.25 8.38 3n4vA1 ILE 231 HA 0.10 0.01 0.47 -0.75 4.18 4.01 3n4vA1 ILE 231 HB 0.08 0.11 0.11 -0.04 1.89 2.15 3n4vA1 ILE 231 HG12 0.17 -0.03 -0.01 -0.04 1.49 1.58 3n4vA1 ILE 231 HG13 0.10 0.03 0.06 -0.04 1.21 1.36 3n4vA1 ILE 231 HG23 0.23 -0.01 -0.11 -0.04 0.93 0.99 3n4vA1 ILE 231 HD13 0.03 -0.02 -0.22 -0.04 0.88 0.64 3n4vA1 SER 232 H 0.08 0.33 -0.43 -0.55 8.46 7.89 3n4vA1 SER 232 HA 0.03 0.02 0.20 -0.75 4.49 3.99 3n4vA1 SER 232 HB2 0.09 0.50 -0.12 -0.04 3.95 4.38 3n4vA1 SER 232 HB3 0.05 -0.12 -0.15 -0.04 3.93 3.68 3n4vA1 LEU 233 H 0.07 0.33 -0.65 -0.55 8.37 7.57 3n4vA1 LEU 233 HA -0.08 0.08 0.83 -0.75 4.35 4.41 3n4vA1 LEU 233 HB2 0.15 0.13 0.05 -0.04 1.64 1.93 3n4vA1 LEU 233 HB3 0.24 -0.14 0.11 -0.04 1.64 1.81 3n4vA1 LEU 233 HG 0.13 0.22 -0.02 -0.04 1.64 1.94 3n4vA1 LEU 233 HD13 0.26 -0.03 -0.01 -0.04 0.93 1.11 3n4vA1 LEU 233 HD23 -0.19 -0.05 -0.04 -0.04 0.89 0.57 3n4vA1 MET 234 H -0.02 0.37 -0.20 -0.55 8.47 8.08 3n4vA1 MET 234 HA -0.05 0.15 0.20 -0.75 4.52 4.08 3n4vA1 MET 234 HB2 -0.36 0.11 0.09 -0.04 2.15 1.95 3n4vA1 MET 234 HB3 -0.67 -0.07 -0.05 -0.04 2.03 1.20 3n4vA1 MET 234 HG2 -0.16 -0.07 -0.00 -0.04 2.63 2.36 3n4vA1 MET 234 HG3 -0.04 0.10 -0.08 -0.04 2.56 2.49 3n4vA1 MET 234 HE3 -0.34 -0.01 -0.04 -0.04 2.10 1.66 3n4vA1 GLU 235 H 0.01 0.11 -0.24 -0.55 8.60 7.94 3n4vA1 GLU 235 HA 0.13 -0.00 0.39 -0.75 4.29 4.05 3n4vA1 GLU 235 HB2 0.03 0.03 -0.01 -0.04 2.09 2.09 3n4vA1 GLU 235 HB3 -0.02 -0.12 -0.13 -0.04 1.99 1.68 3n4vA1 GLU 235 HG2 0.14 -0.01 -0.01 -0.04 2.34 2.41 3n4vA1 GLU 235 HG3 -0.01 -0.00 -0.05 -0.04 2.34 2.24 3n4vA1 ASP 236 H 0.03 0.07 0.18 -0.55 8.40 8.14 3n4vA1 ASP 236 HA 0.00 0.10 0.46 -0.75 4.63 4.44 3n4vA1 ASP 236 HB2 0.02 0.02 0.17 -0.04 2.71 2.87 3n4vA1 ASP 236 HB3 0.01 0.04 -0.04 -0.04 2.70 2.67 3n4vA1 ASP 237 H -0.01 0.10 0.09 -0.55 8.40 8.04 3n4vA1 ASP 237 HA -0.02 -0.03 0.35 -0.75 4.63 4.18 3n4vA1 GLU 238 H -0.04 0.22 -0.06 -0.55 8.60 8.17 3n4vA1 GLU 238 HA -0.05 -0.03 0.24 -0.75 4.29 3.70 3n4vA1 GLU 238 HB2 -0.03 0.49 0.32 -0.04 2.09 2.84 3n4vA1 GLU 238 HB3 -0.05 -0.05 -0.17 -0.04 1.99 1.68 3n4vA1 GLU 238 HG2 -0.04 -0.00 0.01 -0.04 2.34 2.27 3n4vA1 GLU 238 HG3 -0.06 -0.07 -0.03 -0.04 2.34 2.14 3n4vA1 GLU 239 H -0.07 0.55 -0.10 -0.55 8.60 8.43 3n4vA1 GLU 239 HA -0.28 0.07 0.84 -0.75 4.29 4.16 3n4vA1 GLU 239 HB2 -0.10 0.14 -0.07 -0.04 2.09 2.01 3n4vA1 GLU 239 HB3 -0.27 -0.16 0.26 -0.04 1.99 1.78 3n4vA1 GLU 239 HG2 -0.14 -0.05 -0.33 -0.04 2.34 1.78 3n4vA1 GLU 239 HG3 -0.14 0.24 0.05 -0.04 2.34 2.44 3n4vA1 TYR 240 H -0.24 0.21 0.21 -0.55 8.29 7.92 3n4vA1 TYR 240 HA -0.10 -0.02 0.46 -0.75 4.56 4.15 3n4vA1 TYR 240 HB2 0.12 0.24 0.15 -0.04 3.06 3.52 3n4vA1 TYR 240 HB3 0.10 -0.17 0.16 -0.04 2.98 3.04 3n4vA1 TYR 240 HD2 -0.03 -0.01 0.00 -0.04 7.15 7.07 3n4vA1 TYR 240 HE2 -0.15 0.06 -0.15 -0.04 6.85 6.57 3n4vA1 GLY 241 H 0.12 0.06 0.20 -0.55 8.43 8.26 3n4vA1 GLY 241 HA2 0.05 0.12 0.47 -0.51 4.01 4.14 3n4vA1 GLY 241 HA3 0.09 -0.12 0.45 -0.51 4.01 3.93 3n4vA1 MET 242 H 0.01 0.19 0.22 -0.55 8.47 8.34 3n4vA1 MET 242 HA -0.06 0.18 0.68 -0.75 4.52 4.57 3n4vA1 MET 242 HB2 -0.04 0.05 0.19 -0.04 2.15 2.31 3n4vA1 MET 242 HB3 -0.02 -0.01 0.01 -0.04 2.03 1.97 3n4vA1 MET 242 HG2 -0.06 -0.01 0.03 -0.04 2.63 2.55 3n4vA1 MET 242 HG3 -0.13 -0.03 0.13 -0.04 2.56 2.49 3n4vA1 MET 242 HE3 -0.01 -0.01 0.00 -0.04 2.10 2.05 3n4vA1 GLU 243 H 0.05 -0.06 -0.14 -0.55 8.60 7.90 3n4vA1 GLU 243 HA 0.01 0.21 0.61 -0.75 4.29 4.37 3n4vA1 GLU 243 HB2 0.02 0.07 0.03 -0.04 2.09 2.16 3n4vA1 GLU 243 HB3 0.04 -0.07 0.10 -0.04 1.99 2.02 3n4vA1 GLU 243 HG2 0.06 0.00 -0.30 -0.04 2.34 2.06 3n4vA1 GLU 243 HG3 0.03 0.03 -0.01 -0.04 2.34 2.34 3n4vA1 PHE 244 H 0.18 -0.05 -0.08 -0.55 8.34 7.84 3n4vA1 PHE 244 HA -0.02 0.16 0.59 -0.75 4.62 4.60 3n4vA1 PHE 244 HB2 -0.05 -0.03 0.15 -0.04 3.15 3.18 3n4vA1 PHE 244 HB3 -0.00 0.09 0.13 -0.04 3.06 3.24 3n4vA1 PHE 244 HD2 -0.09 0.02 -0.02 -0.04 7.28 7.15 3n4vA1 PHE 244 HE2 -0.28 0.15 -0.01 -0.04 7.38 7.19 3n4vA1 PHE 244 HZ -0.22 0.01 -0.14 -0.04 7.32 6.92 3n4vA1 VAL 245 H 0.11 0.44 -0.26 -0.55 8.24 7.99 3n4vA1 VAL 245 HA -0.16 0.06 0.24 -0.75 4.13 3.52 3n4vA1 VAL 245 HB 0.12 0.00 0.05 -0.04 2.12 2.25 3n4vA1 VAL 245 HG13 0.17 0.10 -0.12 -0.04 0.97 1.08 3n4vA1 VAL 245 HG23 -0.02 0.01 -0.20 -0.04 0.95 0.69 3n4vA1 SER 246 H -0.04 0.18 -0.64 -0.55 8.46 7.42 3n4vA1 SER 246 HA -0.09 0.01 0.43 -0.75 4.49 4.09 3n4vA1 SER 246 HB2 -0.04 0.01 0.01 -0.04 3.95 3.88 3n4vA1 SER 246 HB3 -0.06 -0.01 0.08 -0.04 3.93 3.90 3n4vA1 LYS 247 H -0.12 0.45 -0.45 -0.55 8.42 7.75 3n4vA1 LYS 247 HA -0.02 0.09 0.62 -0.75 4.32 4.25 3n4vA1 LYS 247 HB2 -0.26 0.17 0.17 -0.04 1.87 1.92 3n4vA1 LYS 247 HB3 0.03 -0.04 0.03 -0.04 1.79 1.77 3n4vA1 LYS 247 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 3n4vA1 LYS 247 HG3 -0.02 0.16 0.10 -0.04 1.46 1.66 3n4vA1 LYS 247 HD2 0.07 -0.02 0.04 -0.04 1.69 1.74 3n4vA1 LYS 247 HD3 0.06 -0.02 0.00 -0.04 1.68 1.69 3n4vA1 LYS 247 HE2 0.05 0.00 -0.02 -0.04 2.99 2.98 3n4vA1 LYS 247 HE3 0.07 0.01 -0.06 -0.04 2.99 2.97 3n4vA1 ILE 248 H -0.19 0.24 -0.11 -0.55 8.25 7.64 3n4vA1 ILE 248 HA 0.05 0.13 0.47 -0.75 4.18 4.07 3n4vA1 ILE 248 HB 0.04 0.09 0.19 -0.04 1.89 2.18 3n4vA1 ILE 248 HG12 -0.30 0.05 0.12 -0.04 1.49 1.31 3n4vA1 ILE 248 HG13 -0.63 0.07 0.04 -0.04 1.21 0.65 3n4vA1 ILE 248 HG23 0.19 0.00 -0.10 -0.04 0.93 0.98 3n4vA1 ILE 248 HD13 -0.09 -0.01 -0.04 -0.04 0.88 0.69 3n4vA1 LEU 249 H -0.04 0.73 0.04 -0.55 8.37 8.55 3n4vA1 LEU 249 HA -0.14 0.03 0.38 -0.75 4.35 3.87 3n4vA1 LEU 249 HB2 -0.13 0.09 0.08 -0.04 1.64 1.63 3n4vA1 LEU 249 HB3 -0.21 -0.07 0.02 -0.04 1.64 1.34 3n4vA1 LEU 249 HG -0.22 0.15 0.01 -0.04 1.64 1.53 3n4vA1 LEU 249 HD13 -0.25 -0.03 -0.09 -0.04 0.93 0.51 3n4vA1 LEU 249 HD23 -1.23 -0.02 -0.03 -0.04 0.89 -0.43 3n4vA1 ASN 250 H -0.00 0.25 -0.67 -0.55 8.53 7.55 3n4vA1 ASN 250 HA -0.00 0.05 0.58 -0.75 4.76 4.64 3n4vA1 ASN 250 HB2 -0.09 0.10 0.16 -0.04 2.88 3.02 3n4vA1 ASN 250 HB3 -0.12 -0.02 0.03 -0.04 2.79 2.64 3n4vA1 ASN 250 HD21 -0.03 -0.05 -0.02 -0.04 7.03 6.88 3n4vA1 ASN 250 HD22 -0.03 0.02 0.02 -0.04 7.74 7.71 3n4vA1 HIS 251 H 0.15 0.44 -0.01 -0.55 8.41 8.45 3n4vA1 HIS 251 HA 0.03 0.08 0.62 -0.75 4.63 4.60 3n4vA1 HIS 251 HB2 0.06 0.05 0.14 -0.04 3.26 3.47 3n4vA1 HIS 251 HB3 0.05 0.00 0.08 -0.04 3.20 3.29 3n4vA1 HIS 251 HD2 0.02 0.02 0.04 -0.04 6.97 7.00 3n4vA1 HIS 251 HE1 -0.01 -0.06 -0.01 -0.04 7.75 7.63 3n4vA1 TYR 252 H 0.29 0.33 -0.31 -0.55 8.29 8.05 3n4vA1 TYR 252 HA 0.10 0.09 0.38 -0.75 4.56 4.38 3n4vA1 TYR 252 HB2 0.23 0.05 0.09 -0.04 3.06 3.38 3n4vA1 TYR 252 HB3 0.10 0.01 0.07 -0.04 2.98 3.12 3n4vA1 TYR 252 HD2 0.13 0.05 -0.10 -0.04 7.15 7.19 3n4vA1 TYR 252 HE2 0.11 -0.04 -0.32 -0.04 6.85 6.57 3n4vA1 LYS 253 H 0.12 0.17 -0.34 -0.55 8.42 7.82 3n4vA1 LYS 253 HA 0.02 0.05 0.24 -0.75 4.32 3.87 3n4vA1 LYS 253 HB2 -0.10 0.48 -0.04 -0.04 1.87 2.17 3n4vA1 LYS 253 HB3 -0.06 -0.11 0.26 -0.04 1.79 1.84 3n4vA1 LYS 253 HG2 -0.05 -0.03 -0.05 -0.04 1.46 1.28 3n4vA1 LYS 253 HG3 -0.03 -0.08 -0.00 -0.04 1.46 1.31 3n4vA1 LYS 253 HD2 -0.00 0.14 -0.14 -0.04 1.69 1.64 3n4vA1 LYS 253 HD3 0.00 0.22 -0.32 -0.04 1.68 1.54 3n4vA1 LYS 253 HE2 -0.02 -0.08 -0.00 -0.04 2.99 2.85 3n4vA1 LYS 253 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 3n4vA1 HIS 254 H 0.20 0.51 0.11 -0.55 8.41 8.68 3n4vA1 HIS 254 HA 0.08 0.07 0.36 -0.75 4.63 4.39 3n4vA1 HIS 254 HB2 -0.07 0.10 0.10 -0.04 3.26 3.35 3n4vA1 HIS 254 HB3 -0.09 -0.08 -0.04 -0.04 3.20 2.95 3n4vA1 HIS 254 HD2 -0.51 0.06 -0.05 -0.04 6.97 6.42 3n4vA1 HIS 254 HE1 -0.04 0.10 0.01 -0.04 7.75 7.77 3n4vA1 LYS 255 H -0.20 0.12 0.17 -0.55 8.42 7.96 3n4vA1 LYS 255 HA 0.03 0.22 0.67 -0.75 4.32 4.48 3n4vA1 LYS 255 HB2 -0.05 -0.03 0.10 -0.04 1.87 1.85 3n4vA1 LYS 255 HB3 -0.01 -0.02 0.16 -0.04 1.79 1.88 3n4vA1 LYS 255 HG2 -0.07 0.14 0.05 -0.04 1.46 1.55 3n4vA1 LYS 255 HG3 -0.04 -0.02 0.04 -0.04 1.46 1.39 3n4vA1 LYS 255 HD2 -0.01 -0.07 0.00 -0.04 1.69 1.56 3n4vA1 LYS 255 HD3 -0.01 0.07 -0.37 -0.04 1.68 1.33 3n4vA1 LYS 255 HE2 -0.04 0.21 0.00 -0.04 2.99 3.12 3n4vA1 LYS 255 HE3 -0.03 -0.07 -0.00 -0.04 2.99 2.85 3n4vA1 ASP 256 H 0.56 0.05 -0.24 -0.55 8.40 8.22 3n4vA1 ASP 256 HA 0.06 0.19 0.65 -0.75 4.63 4.78 3n4vA1 ASP 256 HB2 0.07 0.13 -0.21 -0.04 2.71 2.65 3n4vA1 ASP 256 HB3 0.16 -0.04 0.15 -0.04 2.70 2.94 3n4vA1 ILE 257 H 0.00 0.28 -0.01 -0.55 8.25 7.98 3n4vA1 ILE 257 HA -0.34 0.06 0.48 -0.75 4.18 3.62 3n4vA1 ILE 257 HB -0.07 0.08 0.09 -0.04 1.89 1.95 3n4vA1 ILE 257 HG12 -0.26 -0.02 -0.01 -0.04 1.49 1.15 3n4vA1 ILE 257 HG13 -0.16 -0.08 -0.12 -0.04 1.21 0.81 3n4vA1 ILE 257 HG23 -0.12 0.00 -0.12 -0.04 0.93 0.65 3n4vA1 ILE 257 HD13 -0.06 0.04 -0.05 -0.04 0.88 0.77 3n4vA1 PRO 258 HA -0.02 0.07 0.45 -0.51 4.44 4.43 3n4vA1 PRO 258 HB2 -0.01 0.05 -0.04 -0.04 2.28 2.24 3n4vA1 PRO 258 HB3 -0.01 0.07 0.05 -0.04 2.02 2.10 3n4vA1 PRO 258 HG2 -0.01 0.11 0.04 -0.04 2.03 2.13 3n4vA1 PRO 258 HG3 -0.01 0.08 0.05 -0.04 2.03 2.10 3n4vA1 PRO 258 HD2 -0.01 0.02 0.08 -0.04 3.68 3.73 3n4vA1 PRO 258 HD3 -0.03 0.15 0.09 -0.04 3.65 3.81 3n4vA1 THR 259 H -0.01 0.23 -0.50 -0.55 8.28 7.44 3n4vA1 THR 259 HA -0.03 0.09 0.49 -0.75 4.39 4.19 3n4vA1 THR 259 HB 0.04 0.14 0.10 -0.04 4.32 4.56 3n4vA1 THR 259 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.03 3n4vA1 VAL 260 H -0.10 0.33 -0.05 -0.55 8.24 7.86 3n4vA1 VAL 260 HA -0.03 0.04 0.48 -0.75 4.13 3.86 3n4vA1 VAL 260 HB -0.22 0.11 0.14 -0.04 2.12 2.11 3n4vA1 VAL 260 HG13 -0.09 -0.01 -0.06 -0.04 0.97 0.77 3n4vA1 VAL 260 HG23 -0.52 0.04 0.09 -0.04 0.95 0.52 3n4vA1 LEU 261 H -0.05 0.52 -0.11 -0.55 8.37 8.18 3n4vA1 LEU 261 HA 0.07 0.01 0.41 -0.75 4.35 4.09 3n4vA1 LEU 261 HB2 -0.02 0.07 0.12 -0.04 1.64 1.77 3n4vA1 LEU 261 HB3 0.03 0.07 -0.06 -0.04 1.64 1.63 3n4vA1 LEU 261 HG -0.03 -0.03 0.03 -0.04 1.64 1.57 3n4vA1 LEU 261 HD13 -0.03 0.00 -0.05 -0.04 0.93 0.81 3n4vA1 LEU 261 HD23 0.05 -0.00 -0.00 -0.04 0.89 0.89 3n4vA1 GLU 262 H 0.02 0.41 -0.29 -0.55 8.60 8.19 3n4vA1 GLU 262 HA 0.07 0.04 0.52 -0.75 4.29 4.16 3n4vA1 GLU 262 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 3n4vA1 GLU 262 HB3 -0.01 0.08 0.16 -0.04 1.99 2.18 3n4vA1 GLU 262 HG2 0.01 -0.00 -0.23 -0.04 2.34 2.07 3n4vA1 GLU 262 HG3 0.05 -0.02 0.04 -0.04 2.34 2.37 3n4vA1 LYS 263 H 0.05 0.59 -0.15 -0.55 8.42 8.36 3n4vA1 LYS 263 HA 0.24 0.04 0.50 -0.75 4.32 4.35 3n4vA1 LYS 263 HB2 0.05 0.07 0.15 -0.04 1.87 2.09 3n4vA1 LYS 263 HB3 0.05 -0.07 -0.01 -0.04 1.79 1.72 3n4vA1 LYS 263 HG2 0.08 -0.03 -0.05 -0.04 1.46 1.42 3n4vA1 LYS 263 HG3 -0.01 0.18 0.03 -0.04 1.46 1.63 3n4vA1 LYS 263 HD2 -0.02 -0.07 -0.12 -0.04 1.69 1.44 3n4vA1 LYS 263 HD3 -0.07 -0.09 -0.06 -0.04 1.68 1.42 3n4vA1 LYS 263 HE2 -0.07 0.12 -0.02 -0.04 2.99 2.98 3n4vA1 LYS 263 HE3 -0.06 -0.02 -0.06 -0.04 2.99 2.82 3n4vA1 TYR 264 H 0.18 0.74 -0.04 -0.55 8.29 8.62 3n4vA1 TYR 264 HA 0.03 -0.00 0.48 -0.75 4.56 4.31 3n4vA1 TYR 264 HB2 0.01 -0.02 0.10 -0.04 3.06 3.11 3n4vA1 TYR 264 HB3 0.01 0.08 0.19 -0.04 2.98 3.23 3n4vA1 TYR 264 HD2 0.01 0.04 -0.02 -0.04 7.15 7.14 3n4vA1 TYR 264 HE2 -0.01 0.00 -0.08 -0.04 6.85 6.72 3n4vA1 ARG 265 H 0.14 0.65 -0.10 -0.55 8.46 8.60 3n4vA1 ARG 265 HA -0.14 -0.02 0.36 -0.75 4.34 3.78 3n4vA1 ARG 265 HB2 0.09 0.14 0.19 -0.04 1.90 2.28 3n4vA1 ARG 265 HB3 0.06 -0.02 0.01 -0.04 1.80 1.80 3n4vA1 ARG 265 HG2 0.06 -0.04 0.06 -0.04 1.67 1.71 3n4vA1 ARG 265 HG3 0.15 0.02 0.08 -0.04 1.67 1.88 3n4vA1 ARG 265 HD2 0.06 -0.00 0.01 -0.04 3.22 3.25 3n4vA1 ARG 265 HD3 0.07 -0.03 0.00 -0.04 3.22 3.21 3n4vA1 MET 266 H 0.07 0.31 -0.58 -0.55 8.47 7.73 3n4vA1 MET 266 HA 0.14 0.06 0.52 -0.75 4.52 4.48 3n4vA1 MET 266 HB2 0.18 0.08 0.09 -0.04 2.15 2.46 3n4vA1 MET 266 HB3 0.04 0.09 0.13 -0.04 2.03 2.24 3n4vA1 MET 266 HG2 0.05 -0.03 0.05 -0.04 2.63 2.65 3n4vA1 MET 266 HG3 -0.46 0.01 -0.00 -0.04 2.56 2.07 3n4vA1 MET 266 HE3 -0.14 0.02 -0.11 -0.04 2.10 1.83 3n4vA1 LYS 267 H 0.01 0.61 0.07 -0.55 8.42 8.56 3n4vA1 LYS 267 HA 0.14 -0.02 0.45 -0.75 4.32 4.15 3n4vA1 LYS 267 HB2 0.03 0.05 0.12 -0.04 1.87 2.03 3n4vA1 LYS 267 HB3 -0.02 0.08 0.11 -0.04 1.79 1.91 3n4vA1 LYS 267 HG2 0.07 -0.02 -0.09 -0.04 1.46 1.38 3n4vA1 LYS 267 HG3 0.14 -0.03 0.02 -0.04 1.46 1.54 3n4vA1 LYS 267 HD2 0.05 -0.02 -0.06 -0.04 1.69 1.62 3n4vA1 LYS 267 HD3 0.05 -0.00 -0.08 -0.04 1.68 1.61 3n4vA1 LYS 267 HE2 -0.07 0.01 -0.13 -0.04 2.99 2.77 3n4vA1 LYS 267 HE3 -0.00 -0.01 -0.09 -0.04 2.99 2.85 3n4vA1 GLU 268 H -0.17 0.57 -0.30 -0.55 8.60 8.16 3n4vA1 GLU 268 HA -0.08 0.01 0.40 -0.75 4.29 3.86 3n4vA1 GLU 268 HB2 -0.50 0.13 0.04 -0.04 2.09 1.72 3n4vA1 GLU 268 HB3 -0.14 0.07 0.02 -0.04 1.99 1.89 3n4vA1 GLU 268 HG2 -0.09 -0.02 -0.01 -0.04 2.34 2.19 3n4vA1 GLU 268 HG3 -0.30 -0.04 -0.02 -0.04 2.34 1.95 3n4vA1 LYS 269 H 0.02 0.39 -0.11 -0.55 8.42 8.16 3n4vA1 LYS 269 HA -0.02 0.04 0.51 -0.75 4.32 4.10 3n4vA1 LYS 269 HB2 0.15 0.13 0.21 -0.04 1.87 2.32 3n4vA1 LYS 269 HB3 -0.26 -0.05 0.03 -0.04 1.79 1.46 3n4vA1 LYS 269 HG2 -0.09 -0.03 0.06 -0.04 1.46 1.36 3n4vA1 LYS 269 HG3 -0.01 0.10 0.14 -0.04 1.46 1.65 3n4vA1 LYS 269 HD2 0.04 -0.00 0.02 -0.04 1.69 1.70 3n4vA1 LYS 269 HD3 0.12 -0.01 0.05 -0.04 1.68 1.80 3n4vA1 LYS 269 HE2 -0.10 -0.01 0.01 -0.04 2.99 2.84 3n4vA1 LYS 269 HE3 -0.24 -0.01 0.02 -0.04 2.99 2.73 3n4vA1 TYR 270 H 0.33 0.66 -0.13 -0.55 8.29 8.59 3n4vA1 TYR 270 HA 0.37 -0.02 0.31 -0.75 4.56 4.46 3n4vA1 TYR 270 HB2 0.13 0.16 0.10 -0.04 3.06 3.41 3n4vA1 TYR 270 HB3 0.20 0.05 0.01 -0.04 2.98 3.20 3n4vA1 TYR 270 HD2 0.08 0.03 -0.06 -0.04 7.15 7.16 3n4vA1 TYR 270 HE2 -0.42 0.01 -0.05 -0.04 6.85 6.35 3n4vA1 TRP 271 H 0.34 0.45 -0.58 -0.55 7.97 7.63 3n4vA1 TRP 271 HA 0.02 -0.06 0.29 -0.75 4.62 4.12 3n4vA1 TRP 271 HB2 -0.01 0.13 0.13 -0.04 3.23 3.44 3n4vA1 TRP 271 HB3 -0.07 0.11 0.10 -0.04 3.23 3.32 3n4vA1 TRP 271 HD1 -0.14 0.05 -0.07 -0.04 7.22 7.02 3n4vA1 TRP 271 HE1 -0.27 -0.01 -0.05 -0.04 10.20 9.83 3n4vA1 TRP 271 HE3 0.10 0.04 -0.02 -0.04 7.59 7.67 3n4vA1 TRP 271 HZ2 -0.29 -0.01 -0.05 -0.04 7.44 7.05 3n4vA1 TRP 271 HZ3 0.26 0.01 -0.05 -0.04 7.13 7.31 3n4vA1 TRP 271 HH2 0.20 -0.01 -0.06 -0.04 7.19 7.28 3n4vA1 SER 272 H -0.06 0.39 -0.15 -0.55 8.46 8.10 3n4vA1 SER 272 HA -0.44 -0.02 0.46 -0.75 4.49 3.74 3n4vA1 SER 272 HB2 -0.61 0.02 0.02 -0.04 3.95 3.34 3n4vA1 SER 272 HB3 -0.45 0.10 0.07 -0.04 3.93 3.61 3n4vA1 PHE 273 H -0.17 0.33 -0.20 -0.55 8.34 7.75 3n4vA1 PHE 273 HA -0.26 0.05 0.52 -0.75 4.62 4.17 3n4vA1 PHE 273 HB2 -0.80 0.13 0.10 -0.04 3.15 2.54 3n4vA1 PHE 273 HB3 -0.27 -0.06 0.01 -0.04 3.06 2.70 3n4vA1 PHE 273 HD2 -0.12 0.03 -0.00 -0.04 7.28 7.14 3n4vA1 PHE 273 HE2 -0.12 0.02 -0.06 -0.04 7.38 7.18 3n4vA1 PHE 273 HZ -0.02 0.00 -0.03 -0.04 7.32 7.24 3n4vA1 GLU 274 H -0.31 0.51 -0.04 -0.55 8.60 8.21 3n4vA1 GLU 274 HA -0.43 0.01 0.59 -0.75 4.29 3.71 3n4vA1 GLU 274 HB2 -0.83 0.14 0.09 -0.04 2.09 1.45 3n4vA1 GLU 274 HB3 -0.06 -0.07 0.03 -0.04 1.99 1.86 3n4vA1 GLU 274 HG2 0.00 0.06 0.01 -0.04 2.34 2.37 3n4vA1 GLU 274 HG3 0.59 0.02 -0.08 -0.04 2.34 2.83 3n4vA1 LYS 275 H -0.84 0.68 -0.12 -0.55 8.42 7.58 3n4vA1 LYS 275 HA -0.55 -0.05 0.41 -0.75 4.32 3.38 3n4vA1 LYS 275 HB2 -0.54 0.23 0.17 -0.04 1.87 1.69 3n4vA1 LYS 275 HB3 -0.44 0.02 0.00 -0.04 1.79 1.33 3n4vA1 LYS 275 HG2 -1.56 -0.09 0.01 -0.04 1.46 -0.22 3n4vA1 LYS 275 HG3 -1.39 0.24 -0.03 -0.04 1.46 0.24 3n4vA1 LYS 275 HD2 -0.44 0.00 -0.05 -0.04 1.69 1.16 3n4vA1 LYS 275 HD3 -0.68 -0.06 -0.01 -0.04 1.68 0.89 3n4vA1 LYS 275 HE2 -0.35 -0.01 -0.10 -0.04 2.99 2.49 3n4vA1 LYS 275 HE3 -0.34 0.01 -0.13 -0.04 2.99 2.49 3n4vA1 ILE 276 H -0.30 0.35 -0.40 -0.55 8.25 7.35 3n4vA1 ILE 276 HA -0.06 0.02 0.27 -0.75 4.18 3.66 3n4vA1 ILE 276 HB -0.15 0.13 0.15 -0.04 1.89 1.97 3n4vA1 ILE 276 HG12 -0.44 0.03 -0.04 -0.04 1.49 1.00 3n4vA1 ILE 276 HG13 -0.36 0.18 -0.08 -0.04 1.21 0.91 3n4vA1 ILE 276 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.68 3n4vA1 ILE 276 HD13 -0.29 -0.01 -0.13 -0.04 0.88 0.41 3n4vA1 ILE 277 H -0.19 0.44 -0.13 -0.55 8.25 7.82 3n4vA1 ILE 277 HA -0.07 0.07 0.41 -0.75 4.18 3.85 3n4vA1 ILE 277 HB -0.44 0.05 0.21 -0.04 1.89 1.67 3n4vA1 ILE 277 HG12 -0.08 -0.04 -0.00 -0.04 1.49 1.33 3n4vA1 ILE 277 HG13 -0.09 0.13 0.06 -0.04 1.21 1.26 3n4vA1 ILE 277 HG23 -0.28 -0.01 -0.15 -0.04 0.93 0.45 3n4vA1 ILE 277 HD13 -0.08 -0.01 -0.01 -0.04 0.88 0.73 3n4vA1 TYR 278 H -0.21 0.77 0.02 -0.55 8.29 8.32 3n4vA1 TYR 278 HA -0.33 0.05 0.60 -0.75 4.56 4.12 3n4vA1 TYR 278 HB2 0.40 0.09 0.07 -0.04 3.06 3.57 3n4vA1 TYR 278 HB3 -0.15 -0.07 0.02 -0.04 2.98 2.74 3n4vA1 TYR 278 HD2 -0.06 -0.01 -0.07 -0.04 7.15 6.97 3n4vA1 TYR 278 HE2 0.18 0.00 -0.04 -0.04 6.85 6.95 3n4vA1 GLY 279 H 0.30 0.62 -0.15 -0.55 8.43 8.65 3n4vA1 GLY 279 HA2 0.28 -0.10 0.56 -0.51 4.01 4.23 3n4vA1 GLY 279 HA3 0.36 0.09 0.32 -0.51 4.01 4.27 3n4vA1 LYS 280 H 0.06 0.30 -0.60 -0.55 8.42 7.63 3n4vA1 LYS 280 HA -0.07 0.07 0.50 -0.75 4.32 4.07 3n4vA1 LYS 280 HB2 0.03 0.18 0.11 -0.04 1.87 2.15 3n4vA1 LYS 280 HB3 -0.03 0.06 0.04 -0.04 1.79 1.82 3n4vA1 LYS 280 HG2 -0.09 -0.01 -0.00 -0.04 1.46 1.32 3n4vA1 LYS 280 HG3 -0.09 -0.01 0.00 -0.04 1.46 1.32 3n4vA1 LYS 280 HD2 -0.22 -0.01 0.03 -0.04 1.69 1.45 3n4vA1 LYS 280 HD3 -0.60 -0.01 -0.04 -0.04 1.68 0.98 3n4vA1 LYS 280 HE2 -0.24 0.02 -0.01 -0.04 2.99 2.72 3n4vA1 LYS 280 HE3 -0.16 -0.00 0.01 -0.04 2.99 2.79 3n4vA1 GLU 281 H -0.12 0.24 -0.08 -0.55 8.60 8.10 3n4vA1 GLU 281 HA -0.09 0.12 0.55 -0.75 4.29 4.12 3n4vA1 GLU 281 HB2 -0.29 -0.03 0.18 -0.04 2.09 1.91 3n4vA1 GLU 281 HB3 -0.19 -0.07 0.06 -0.04 1.99 1.76 3n4vA1 GLU 281 HG2 -0.07 -0.02 0.02 -0.04 2.34 2.24 3n4vA1 GLU 281 HG3 -0.08 0.25 0.11 -0.04 2.34 2.58 3n4vA1 TYR 282 H -0.28 0.52 -0.03 -0.55 8.29 7.95 3n4vA1 TYR 282 HA -0.23 0.14 0.74 -0.75 4.56 4.47 3n4vA1 TYR 282 HB2 -1.07 -0.06 0.13 -0.04 3.06 2.02 3n4vA1 TYR 282 HB3 -0.98 -0.00 0.05 -0.04 2.98 2.01 3n4vA1 TYR 282 HD2 -0.84 0.02 -0.04 -0.04 7.15 6.25 3n4vA1 TYR 282 HE2 -0.34 -0.06 -0.05 -0.04 6.85 6.37 3n4vA1 GLY 283 H -0.01 0.24 -0.29 -0.55 8.43 7.82 3n4vA1 GLY 283 HA2 0.03 0.08 0.28 -0.51 4.01 3.89 3n4vA1 GLY 283 HA3 0.09 0.20 0.82 -0.51 4.01 4.61 3n4vA1 TYR 284 H 0.14 0.05 -0.05 -0.55 8.29 7.89 3n4vA1 TYR 284 HA -0.02 0.09 0.51 -0.75 4.56 4.39 3n4vA1 TYR 284 HB2 -0.02 -0.02 0.32 -0.04 3.06 3.29 3n4vA1 TYR 284 HB3 -0.15 -0.15 0.17 -0.04 2.98 2.81 3n4vA1 TYR 284 HD2 -1.00 -0.03 -0.13 -0.04 7.15 5.96 3n4vA1 TYR 284 HE2 -0.50 0.05 -0.03 -0.04 6.85 6.33 3n4vA1 MET 285 H 0.12 0.46 0.39 -0.55 8.47 8.89 3n4vA1 MET 285 HA 0.14 0.08 0.35 -0.75 4.52 4.33 3n4vA1 MET 285 HB2 0.06 0.01 0.15 -0.04 2.15 2.33 3n4vA1 MET 285 HB3 0.08 -0.02 0.11 -0.04 2.03 2.16 3n4vA1 MET 285 HG2 0.03 0.20 0.12 -0.04 2.63 2.94 3n4vA1 MET 285 HG3 0.01 -0.01 0.07 -0.04 2.56 2.59 3n4vA1 MET 285 HE3 -0.09 0.02 0.01 -0.04 2.10 2.00 3n4vA1 ASP 286 H 0.17 0.02 -0.46 -0.55 8.40 7.58 3n4vA1 ASP 286 HA 0.14 0.20 0.79 -0.75 4.63 5.01 3n4vA1 ASP 286 HB2 0.14 0.04 0.05 -0.04 2.71 2.89 3n4vA1 ASP 286 HB3 0.09 0.04 0.01 -0.04 2.70 2.80 3n4vA1 TRP 287 H 0.47 0.17 -0.07 -0.55 7.97 7.99 3n4vA1 TRP 287 HA 0.07 0.08 0.53 -0.75 4.62 4.55 3n4vA1 TRP 287 HB2 0.27 0.08 0.28 -0.04 3.23 3.82 3n4vA1 TRP 287 HB3 0.09 0.14 0.09 -0.04 3.23 3.51 3n4vA1 TRP 287 HD1 0.14 -0.04 -0.10 -0.04 7.22 7.18 3n4vA1 TRP 287 HE1 0.20 0.02 -0.03 -0.04 10.20 10.36 3n4vA1 TRP 287 HE3 0.12 -0.03 -0.06 -0.04 7.59 7.58 3n4vA1 TRP 287 HZ2 0.35 0.01 -0.03 -0.04 7.44 7.73 3n4vA1 TRP 287 HZ3 0.28 -0.00 -0.07 -0.04 7.13 7.29 3n4vA1 TRP 287 HH2 0.42 -0.01 -0.04 -0.04 7.19 7.52 3n4vA1 TYR 288 H 0.41 0.46 -0.01 -0.55 8.29 8.60 3n4vA1 TYR 288 HA 0.02 0.08 0.26 -0.75 4.56 4.16 3n4vA1 TYR 288 HB2 0.08 0.05 -0.08 -0.04 3.06 3.07 3n4vA1 TYR 288 HB3 0.07 0.04 0.03 -0.04 2.98 3.07 3n4vA1 TYR 288 HD2 0.00 0.09 -0.04 -0.04 7.15 7.16 3n4vA1 TYR 288 HE2 -0.02 0.01 -0.06 -0.04 6.85 6.74 3n4vA1 GLU 289 H 0.19 0.33 -0.33 -0.55 8.60 8.25 3n4vA1 GLU 289 HA -0.13 0.06 0.27 -0.75 4.29 3.73 3n4vA1 GLU 289 HB2 0.03 -0.02 0.05 -0.04 2.09 2.10 3n4vA1 GLU 289 HB3 0.13 0.04 0.10 -0.04 1.99 2.22 3n4vA1 GLU 289 HG2 0.14 0.25 0.26 -0.04 2.34 2.94 3n4vA1 GLU 289 HG3 0.06 0.02 0.01 -0.04 2.34 2.40 3n4vA1 GLU 290 H 0.01 0.35 -0.37 -0.55 8.60 8.05 3n4vA1 GLU 290 HA -0.06 0.04 0.51 -0.75 4.29 4.02 3n4vA1 GLU 290 HB2 -0.00 -0.04 0.10 -0.04 2.09 2.12 3n4vA1 GLU 290 HB3 0.02 0.33 0.24 -0.04 1.99 2.53 3n4vA1 GLU 290 HG2 -0.15 0.02 -0.21 -0.04 2.34 1.96 3n4vA1 GLU 290 HG3 -0.07 -0.04 -0.04 -0.04 2.34 2.14 3n4vA1 GLY 291 H -0.17 0.61 -0.09 -0.55 8.43 8.24 3n4vA1 GLY 291 HA2 -0.31 -0.01 0.61 -0.51 4.01 3.79 3n4vA1 GLY 291 HA3 -0.34 0.11 0.31 -0.51 4.01 3.58 3n4vA1 LEU 292 H -0.32 0.60 -0.14 -0.55 8.37 7.97 3n4vA1 LEU 292 HA -0.31 0.01 0.44 -0.75 4.35 3.73 3n4vA1 LEU 292 HB2 -0.58 0.10 0.08 -0.04 1.64 1.20 3n4vA1 LEU 292 HB3 -0.24 0.12 0.14 -0.04 1.64 1.61 3n4vA1 LEU 292 HG -0.16 -0.02 -0.10 -0.04 1.64 1.32 3n4vA1 LEU 292 HD13 -0.24 -0.01 -0.04 -0.04 0.93 0.59 3n4vA1 LEU 292 HD23 -0.15 0.00 -0.04 -0.04 0.89 0.67 3n4vA1 ASN 293 H -0.15 0.68 -0.10 -0.55 8.53 8.41 3n4vA1 ASN 293 HA -0.09 0.00 0.42 -0.75 4.76 4.33 3n4vA1 ASN 293 HB2 -0.08 0.12 0.26 -0.04 2.88 3.14 3n4vA1 ASN 293 HB3 -0.08 0.01 -0.02 -0.04 2.79 2.66 3n4vA1 ASN 293 HD21 -0.02 -0.04 0.00 -0.04 7.03 6.93 3n4vA1 ASN 293 HD22 -0.03 -0.00 -0.01 -0.04 7.74 7.65 3n4vA1 GLU 294 H -0.16 0.47 -0.26 -0.55 8.60 8.09 3n4vA1 GLU 294 HA -0.11 0.02 0.35 -0.75 4.29 3.79 3n4vA1 GLU 294 HB2 -0.23 0.13 0.17 -0.04 2.09 2.12 3n4vA1 GLU 294 HB3 -0.17 -0.05 0.06 -0.04 1.99 1.78 3n4vA1 GLU 294 HG2 -0.09 -0.05 0.05 -0.04 2.34 2.21 3n4vA1 GLU 294 HG3 -0.11 0.10 0.12 -0.04 2.34 2.41 3n4vA1 ILE 295 H -0.23 0.37 -0.56 -0.55 8.25 7.28 3n4vA1 ILE 295 HA -0.22 0.06 0.48 -0.75 4.18 3.74 3n4vA1 ILE 295 HB -0.27 0.15 0.14 -0.04 1.89 1.87 3n4vA1 ILE 295 HG12 -0.82 -0.07 -0.06 -0.04 1.49 0.50 3n4vA1 ILE 295 HG13 -0.56 0.02 -0.09 -0.04 1.21 0.54 3n4vA1 ILE 295 HG23 -0.12 -0.03 -0.16 -0.04 0.93 0.59 3n4vA1 ILE 295 HD13 -0.75 -0.02 -0.20 -0.04 0.88 -0.14 3n4vA1 ARG 296 H -0.13 0.57 0.05 -0.55 8.46 8.39 3n4vA1 ARG 296 HA -0.06 -0.02 0.47 -0.75 4.34 3.98 3n4vA1 ARG 296 HB2 -0.07 0.13 0.15 -0.04 1.90 2.07 3n4vA1 ARG 296 HB3 -0.05 -0.07 0.11 -0.04 1.80 1.75 3n4vA1 ARG 296 HG2 -0.06 -0.05 0.06 -0.04 1.67 1.57 3n4vA1 ARG 296 HG3 -0.10 0.24 0.05 -0.04 1.67 1.82 3n4vA1 ARG 296 HD2 -0.06 -0.03 -0.04 -0.04 3.22 3.05 3n4vA1 ARG 296 HD3 -0.04 -0.04 0.03 -0.04 3.22 3.13 3n4vA1 SER 297 H -0.09 0.19 -0.85 -0.55 8.46 7.17 3n4vA1 SER 297 HA -0.04 0.07 0.44 -0.75 4.49 4.20 3n4vA1 SER 297 HB2 -0.07 0.18 0.02 -0.04 3.95 4.03 3n4vA1 SER 297 HB3 -0.05 -0.08 0.10 -0.04 3.93 3.86 3n4vA1 ALA 298 H -0.07 0.48 -0.36 -0.55 8.40 7.90 3n4vA1 ALA 298 HA -0.05 0.09 0.48 -0.75 4.34 4.10 3n4vA1 ALA 298 HB3 -0.05 0.01 0.08 -0.04 1.41 1.40