============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 7 1.000 21.211 -38.010 -37.376 -99.200 -91.000 PHE 12 1.000 12.886 -44.801 -31.691 -99.200 -91.000 PHE 33 1.000 -2.887 -37.572 -22.469 -99.200 -91.000 TYR 48 0.840 11.304 -16.100 -42.396 -99.200 -91.000 TYR 52 0.840 -0.645 -10.781 -40.040 -99.200 -91.000 TYR 57 0.840 7.104 -7.976 -44.830 -99.200 -91.000 TYR 58 0.840 11.194 -13.532 -47.664 -99.200 -91.000 PHE 63 1.000 0.065 -24.577 -53.584 -99.200 -91.000 PHE 79 1.000 -12.272 -19.062 -29.538 -99.200 -91.000 PHE 83 1.000 -12.278 -7.864 -37.740 -99.200 -91.000 TYR 99 0.840 -0.420 -7.689 -21.577 -99.200 -91.000 TYR 115 0.840 3.171 -3.349 -21.411 -99.200 -91.000 PHE 119 1.000 -0.190 -8.686 -10.198 -99.200 -91.000 TYR 120 0.840 -8.534 -9.327 -10.789 -99.200 -91.000 TYR 130 0.840 -16.559 -10.864 -10.115 -99.200 -91.000 TYR 152 0.840 -12.225 -17.762 -9.763 -99.200 -91.000 PHE 158 1.000 -15.281 -14.196 -19.422 -99.200 -91.000 PHE 161 1.000 -12.966 -9.638 -13.850 -99.200 -91.000 TYR 171 0.840 -8.624 -0.464 -25.249 -99.200 -91.000 PHE 173 1.000 -5.527 -10.015 -23.082 -99.200 -91.000 HIS 178 0.900 -4.745 -21.451 -17.509 -99.200 -91.000 HIS 188 0.900 -16.313 -19.715 -18.332 -99.200 -91.000 PHE 192 1.000 -14.969 -12.095 -28.550 -99.200 -91.000 TYR 194 0.840 -20.777 -9.369 -21.096 -99.200 -91.000 HIS 196 0.900 -13.137 -3.075 -24.594 -99.200 -91.000 HIS 203 0.900 -1.350 -29.693 -25.583 -99.200 -91.000 PHE 229 1.000 5.952 -9.460 -40.120 -99.200 -91.000 HIS 238 0.900 6.089 -26.563 -37.335 -99.200 -91.000 PHE 247 1.000 -8.181 -23.018 -34.190 -99.200 -91.000 PHE 249 1.000 -11.931 -33.805 -31.604 -99.200 -91.000 TRP 255 1.040 -14.633 -28.955 -28.063 -99.200 -91.000 TRP6 255 1.020 -12.473 -29.819 -27.650 -99.200 -91.000 TYR 258 0.840 -12.286 -33.171 -24.198 -99.200 -91.000 PHE 277 1.000 -8.719 -35.625 1.723 -99.200 -91.000 HIS 287 0.900 -10.038 -26.328 -16.381 -99.200 -91.000 PHE 292 1.000 -3.971 -30.858 0.627 -99.200 -91.000 PHE 297 1.000 -2.066 -33.924 3.617 -99.200 -91.000 PHE 326 1.000 10.245 -20.880 -4.161 -99.200 -91.000 PHE 343 1.000 -9.160 -42.722 -16.522 -99.200 -91.000 TYR 353 0.840 -7.338 -46.951 -6.081 -99.200 -91.000 PHE 381 1.000 -10.463 -46.077 -19.566 -99.200 -91.000 TYR 384 0.840 -1.297 -39.670 -27.782 -99.200 -91.000 PHE 388 1.000 0.672 -40.337 -33.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n0lB1 SER -2 HA 0.01 -0.03 0.16 -0.75 4.49 3.88 3n0lB1 SER -2 HB2 -0.02 -0.03 0.10 -0.04 3.95 3.97 3n0lB1 SER -2 HB3 -0.02 0.02 0.01 -0.04 3.93 3.90 3n0lB1 ASN -1 H 0.01 0.09 0.09 -0.55 8.53 8.17 3n0lB1 ASN -1 HA -0.00 0.02 0.42 -0.75 4.76 4.44 3n0lB1 ASN -1 HB2 -0.01 -0.02 0.11 -0.04 2.88 2.92 3n0lB1 ASN -1 HB3 -0.04 0.02 0.04 -0.04 2.79 2.78 3n0lB1 ASN -1 HD21 -0.03 0.01 0.02 -0.04 7.03 6.99 3n0lB1 ASN -1 HD22 -0.05 -0.01 0.04 -0.04 7.74 7.68 3n0lB1 ALA 0 H 0.01 0.13 0.15 -0.55 8.40 8.14 3n0lB1 ALA 0 HA 0.03 0.04 0.27 -0.75 4.34 3.92 3n0lB1 ALA 0 HB3 0.14 0.03 -0.00 -0.04 1.41 1.54 3n0lB1 SER 2 HA -0.02 -0.01 0.30 -0.75 4.49 4.01 3n0lB1 SER 2 HB2 -0.02 -0.06 -0.01 -0.04 3.95 3.82 3n0lB1 SER 2 HB3 -0.03 0.01 -0.06 -0.04 3.93 3.81 3n0lB1 LEU 3 H 0.01 0.13 -0.88 -0.55 8.37 7.08 3n0lB1 LEU 3 HA 0.13 0.01 0.45 -0.75 4.35 4.18 3n0lB1 LEU 3 HB2 0.09 -0.04 0.04 -0.04 1.64 1.69 3n0lB1 LEU 3 HB3 0.15 0.17 0.11 -0.04 1.64 2.03 3n0lB1 LEU 3 HG 0.22 -0.03 -0.24 -0.04 1.64 1.55 3n0lB1 LEU 3 HD13 0.15 -0.02 0.01 -0.04 0.93 1.03 3n0lB1 LEU 3 HD23 0.16 0.00 -0.07 -0.04 0.89 0.95 3n0lB1 GLU 4 H -0.27 0.55 0.18 -0.55 8.60 8.52 3n0lB1 GLU 4 HA -0.57 -0.05 0.17 -0.75 4.29 3.09 3n0lB1 GLU 4 HB2 -1.74 0.10 0.06 -0.04 2.09 0.46 3n0lB1 GLU 4 HB3 -0.50 0.06 -0.06 -0.04 1.99 1.46 3n0lB1 GLU 4 HG2 -0.37 -0.03 0.03 -0.04 2.34 1.92 3n0lB1 GLU 4 HG3 -0.91 -0.06 0.04 -0.04 2.34 1.36 3n0lB1 PHE 6 HA -0.03 -0.12 0.35 -0.75 4.62 4.07 3n0lB1 PHE 6 HB2 -0.03 0.01 0.13 -0.04 3.15 3.22 3n0lB1 PHE 6 HB3 -0.03 0.00 0.12 -0.04 3.06 3.12 3n0lB1 PHE 6 HD2 -0.01 0.00 -0.02 -0.04 7.28 7.21 3n0lB1 PHE 6 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.30 3n0lB1 PHE 6 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.24 3n0lB1 ASP 7 H 0.03 0.98 -0.25 -0.55 8.40 8.62 3n0lB1 ASP 7 HA -0.23 0.08 0.88 -0.75 4.63 4.61 3n0lB1 ASP 7 HB2 -0.11 0.06 -0.13 -0.04 2.71 2.49 3n0lB1 ASP 7 HB3 0.06 0.01 0.18 -0.04 2.70 2.91 3n0lB1 LYS 8 H -0.07 0.22 0.05 -0.55 8.42 8.07 3n0lB1 LYS 8 HA 0.03 0.11 0.32 -0.75 4.32 4.03 3n0lB1 LYS 8 HB2 -0.05 0.29 0.19 -0.04 1.87 2.26 3n0lB1 LYS 8 HB3 -0.02 -0.09 0.10 -0.04 1.79 1.75 3n0lB1 LYS 8 HG2 0.06 -0.08 -0.08 -0.04 1.46 1.32 3n0lB1 LYS 8 HG3 0.05 -0.00 0.11 -0.04 1.46 1.57 3n0lB1 LYS 8 HD2 -0.04 0.07 0.03 -0.04 1.69 1.71 3n0lB1 LYS 8 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 3n0lB1 LYS 8 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 3n0lB1 LYS 8 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.93 3n0lB1 GLU 9 H -0.01 0.09 -0.19 -0.55 8.60 7.94 3n0lB1 GLU 9 HA 0.03 0.08 0.46 -0.75 4.29 4.10 3n0lB1 GLU 9 HB2 -0.01 0.01 0.10 -0.04 2.09 2.14 3n0lB1 GLU 9 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.99 3n0lB1 GLU 9 HG2 0.00 0.02 -0.12 -0.04 2.34 2.20 3n0lB1 GLU 9 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 3n0lB1 ILE 10 H 0.02 0.14 -0.12 -0.55 8.25 7.74 3n0lB1 ILE 10 HA 0.02 0.03 0.45 -0.75 4.18 3.93 3n0lB1 ILE 10 HB 0.06 0.13 0.13 -0.04 1.89 2.17 3n0lB1 ILE 10 HG12 0.01 -0.08 0.04 -0.04 1.49 1.42 3n0lB1 ILE 10 HG13 0.03 0.04 0.03 -0.04 1.21 1.26 3n0lB1 ILE 10 HG23 0.05 0.01 -0.13 -0.04 0.93 0.81 3n0lB1 ILE 10 HD13 0.01 0.00 0.00 -0.04 0.88 0.86 3n0lB1 PHE 11 H 0.19 0.51 -0.17 -0.55 8.34 8.32 3n0lB1 PHE 11 HA -0.01 0.02 0.36 -0.75 4.62 4.24 3n0lB1 PHE 11 HB2 0.00 0.04 -0.16 -0.04 3.15 2.99 3n0lB1 PHE 11 HB3 -0.01 0.06 0.09 -0.04 3.06 3.17 3n0lB1 PHE 11 HD2 -0.01 0.01 -0.08 -0.04 7.28 7.15 3n0lB1 PHE 11 HE2 -0.02 0.05 0.01 -0.04 7.38 7.37 3n0lB1 PHE 11 HZ -0.02 0.02 0.00 -0.04 7.32 7.27 3n0lB1 ASP 12 H 0.17 0.67 -0.10 -0.55 8.40 8.60 3n0lB1 ASP 12 HA -0.05 0.02 0.45 -0.75 4.63 4.30 3n0lB1 ASP 12 HB2 0.06 0.10 0.21 -0.04 2.71 3.03 3n0lB1 ASP 12 HB3 0.03 -0.06 0.01 -0.04 2.70 2.64 3n0lB1 LEU 13 H 0.00 0.59 -0.07 -0.55 8.37 8.35 3n0lB1 LEU 13 HA -0.02 -0.00 0.47 -0.75 4.35 4.05 3n0lB1 LEU 13 HB2 -0.00 0.09 0.17 -0.04 1.64 1.86 3n0lB1 LEU 13 HB3 -0.01 -0.04 0.03 -0.04 1.64 1.58 3n0lB1 LEU 13 HG 0.01 0.11 0.09 -0.04 1.64 1.80 3n0lB1 LEU 13 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.80 3n0lB1 LEU 13 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 3n0lB1 THR 14 H -0.07 0.58 -0.17 -0.55 8.28 8.07 3n0lB1 THR 14 HA -0.05 0.02 0.48 -0.75 4.39 4.09 3n0lB1 THR 14 HB -0.17 0.11 0.15 -0.04 4.32 4.37 3n0lB1 THR 14 HG23 -0.08 -0.02 -0.03 -0.04 1.22 1.04 3n0lB1 ASN 15 H -0.25 0.53 -0.06 -0.55 8.53 8.20 3n0lB1 ASN 15 HA -0.16 0.02 0.54 -0.75 4.76 4.41 3n0lB1 ASN 15 HB2 -0.24 0.10 0.17 -0.04 2.88 2.87 3n0lB1 ASN 15 HB3 -0.14 -0.03 0.02 -0.04 2.79 2.59 3n0lB1 ASN 15 HD21 -1.11 -0.02 0.00 -0.04 7.03 5.86 3n0lB1 ASN 15 HD22 -0.63 -0.02 -0.02 -0.04 7.74 7.03 3n0lB1 LYS 16 H -0.07 0.55 -0.15 -0.55 8.42 8.20 3n0lB1 LYS 16 HA -0.02 0.02 0.57 -0.75 4.32 4.14 3n0lB1 LYS 16 HB2 -0.02 0.11 0.16 -0.04 1.87 2.08 3n0lB1 LYS 16 HB3 -0.01 -0.05 0.03 -0.04 1.79 1.72 3n0lB1 LYS 16 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.39 3n0lB1 LYS 16 HG3 -0.02 0.31 0.06 -0.04 1.46 1.76 3n0lB1 LYS 16 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.57 3n0lB1 LYS 16 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 3n0lB1 LYS 16 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 3n0lB1 LYS 16 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 3n0lB1 GLU 17 H -0.03 0.47 -0.21 -0.55 8.60 8.28 3n0lB1 GLU 17 HA 0.02 0.01 0.53 -0.75 4.29 4.09 3n0lB1 GLU 17 HB2 0.00 -0.02 0.12 -0.04 2.09 2.15 3n0lB1 GLU 17 HB3 -0.01 0.16 0.20 -0.04 1.99 2.29 3n0lB1 GLU 17 HG2 0.02 -0.04 0.00 -0.04 2.34 2.28 3n0lB1 GLU 17 HG3 0.03 0.04 -0.17 -0.04 2.34 2.21 3n0lB1 LEU 18 H -0.03 0.43 -0.13 -0.55 8.37 8.09 3n0lB1 LEU 18 HA 0.04 0.06 0.51 -0.75 4.35 4.22 3n0lB1 LEU 18 HB2 -0.05 -0.00 0.05 -0.04 1.64 1.61 3n0lB1 LEU 18 HB3 -0.05 0.08 0.16 -0.04 1.64 1.79 3n0lB1 LEU 18 HG 0.03 0.01 -0.47 -0.04 1.64 1.17 3n0lB1 LEU 18 HD13 0.09 0.03 -0.10 -0.04 0.93 0.91 3n0lB1 LEU 18 HD23 -0.04 -0.02 -0.29 -0.04 0.89 0.50 3n0lB1 GLU 19 H -0.01 0.55 -0.13 -0.55 8.60 8.46 3n0lB1 GLU 19 HA 0.02 0.03 0.42 -0.75 4.29 4.01 3n0lB1 GLU 19 HB2 -0.01 0.03 0.14 -0.04 2.09 2.21 3n0lB1 GLU 19 HB3 0.00 0.08 0.18 -0.04 1.99 2.22 3n0lB1 GLU 19 HG2 0.01 0.00 -0.14 -0.04 2.34 2.18 3n0lB1 GLU 19 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 3n0lB1 ARG 20 H 0.02 0.56 -0.19 -0.55 8.46 8.30 3n0lB1 ARG 20 HA 0.04 -0.00 0.46 -0.75 4.34 4.08 3n0lB1 ARG 20 HB2 0.03 0.03 0.13 -0.04 1.90 2.05 3n0lB1 ARG 20 HB3 0.05 0.11 0.12 -0.04 1.80 2.03 3n0lB1 ARG 20 HG2 0.05 0.02 -0.13 -0.04 1.67 1.57 3n0lB1 ARG 20 HG3 0.03 -0.04 0.01 -0.04 1.67 1.63 3n0lB1 ARG 20 HD2 0.03 -0.04 -0.05 -0.04 3.22 3.12 3n0lB1 ARG 20 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.14 3n0lB1 GLN 21 H 0.08 0.53 -0.14 -0.55 8.47 8.40 3n0lB1 GLN 21 HA 0.17 -0.01 0.48 -0.75 4.36 4.26 3n0lB1 GLN 21 HB2 0.16 0.08 0.16 -0.04 2.15 2.50 3n0lB1 GLN 21 HB3 0.32 -0.03 0.03 -0.04 2.02 2.30 3n0lB1 GLN 21 HG2 0.27 -0.07 0.01 -0.04 2.40 2.57 3n0lB1 GLN 21 HG3 0.14 0.09 0.07 -0.04 2.39 2.65 3n0lB1 GLN 21 HE21 0.12 -0.04 -0.03 -0.04 6.97 6.97 3n0lB1 GLN 21 HE22 0.10 -0.04 -0.04 -0.04 7.69 7.67 3n0lB1 CYS 22 H 0.06 0.38 -0.27 -0.55 8.50 8.12 3n0lB1 CYS 22 HA -0.00 0.08 0.59 -0.75 4.58 4.49 3n0lB1 CYS 22 HB2 0.03 0.02 0.14 -0.04 2.97 3.13 3n0lB1 CYS 22 HB3 0.03 -0.04 -0.02 -0.04 2.97 2.90 3n0lB1 GLU 23 H 0.05 0.43 -0.01 -0.55 8.60 8.52 3n0lB1 GLU 23 HA 0.05 0.07 0.43 -0.75 4.29 4.09 3n0lB1 GLU 23 HB2 0.03 0.05 0.12 -0.04 2.09 2.25 3n0lB1 GLU 23 HB3 0.03 -0.09 0.04 -0.04 1.99 1.92 3n0lB1 GLU 23 HG2 0.03 -0.02 -0.00 -0.04 2.34 2.31 3n0lB1 GLU 23 HG3 0.03 0.07 0.06 -0.04 2.34 2.46 3n0lB1 GLY 24 H 0.06 0.33 -0.13 -0.55 8.43 8.14 3n0lB1 GLY 24 HA2 0.04 0.13 0.77 -0.51 4.01 4.43 3n0lB1 GLY 24 HA3 0.05 -0.04 0.31 -0.51 4.01 3.82 3n0lB1 LEU 25 H 0.03 0.66 0.32 -0.55 8.37 8.84 3n0lB1 LEU 25 HA -0.02 0.19 0.91 -0.75 4.35 4.68 3n0lB1 LEU 25 HB2 0.02 -0.07 0.18 -0.04 1.64 1.73 3n0lB1 LEU 25 HB3 -0.03 -0.04 0.03 -0.04 1.64 1.56 3n0lB1 LEU 25 HG 0.07 0.05 -0.07 -0.04 1.64 1.64 3n0lB1 LEU 25 HD13 0.15 -0.03 -0.02 -0.04 0.93 0.98 3n0lB1 LEU 25 HD23 0.06 0.06 -0.20 -0.04 0.89 0.77 3n0lB1 GLU 26 H 0.03 0.26 0.03 -0.55 8.60 8.37 3n0lB1 GLU 26 HA 0.01 0.12 0.47 -0.75 4.29 4.14 3n0lB1 GLU 26 HB2 -0.05 -0.05 0.02 -0.04 2.09 1.97 3n0lB1 GLU 26 HB3 -0.09 -0.00 -0.09 -0.04 1.99 1.77 3n0lB1 GLU 26 HG2 0.10 -0.04 -0.05 -0.04 2.34 2.31 3n0lB1 GLU 26 HG3 0.09 -0.03 -0.11 -0.04 2.34 2.25 3n0lB1 ILE 28 HA 0.01 -0.10 0.25 -0.75 4.18 3.60 3n0lB1 ILE 28 HB 0.00 0.02 -0.01 -0.04 1.89 1.87 3n0lB1 ILE 28 HG12 0.02 -0.04 -0.20 -0.04 1.49 1.23 3n0lB1 ILE 28 HG13 0.01 0.14 -0.22 -0.04 1.21 1.10 3n0lB1 ILE 28 HG23 0.04 -0.06 -0.19 -0.04 0.93 0.67 3n0lB1 ILE 28 HD13 0.02 0.00 -0.07 -0.04 0.88 0.80 3n0lB1 ALA 29 H 0.03 0.11 0.02 -0.55 8.40 8.01 3n0lB1 ALA 29 HA 0.07 0.06 0.26 -0.75 4.34 3.98 3n0lB1 ALA 29 HB3 0.03 0.00 -0.06 -0.04 1.41 1.34 3n0lB1 SER 30 H 0.09 -0.00 -0.43 -0.55 8.46 7.58 3n0lB1 SER 30 HA 0.15 0.17 0.55 -0.75 4.49 4.60 3n0lB1 SER 30 HB2 0.12 -0.09 0.11 -0.04 3.95 4.06 3n0lB1 SER 30 HB3 0.26 -0.03 0.00 -0.04 3.93 4.12 3n0lB1 GLU 31 H 0.02 0.54 -0.29 -0.55 8.60 8.33 3n0lB1 GLU 31 HA 0.05 0.09 0.97 -0.75 4.29 4.65 3n0lB1 GLU 31 HB2 -0.04 0.16 -0.02 -0.04 2.09 2.14 3n0lB1 GLU 31 HB3 -0.10 0.07 -0.04 -0.04 1.99 1.89 3n0lB1 GLU 31 HG2 0.06 -0.02 -0.02 -0.04 2.34 2.32 3n0lB1 GLU 31 HG3 0.04 -0.14 -0.23 -0.04 2.34 1.97 3n0lB1 ASN 32 H -0.03 0.22 0.15 -0.55 8.53 8.31 3n0lB1 ASN 32 HA -0.27 0.07 0.49 -0.75 4.76 4.30 3n0lB1 ASN 32 HB2 -0.19 0.27 -0.42 -0.04 2.88 2.51 3n0lB1 ASN 32 HB3 -0.40 -0.01 -0.22 -0.04 2.79 2.13 3n0lB1 ASN 32 HD21 0.27 -0.02 -0.06 -0.04 7.03 7.18 3n0lB1 ASN 32 HD22 0.07 0.16 -0.09 -0.04 7.74 7.83 3n0lB1 PHE 33 H 0.01 0.23 0.07 -0.55 8.34 8.09 3n0lB1 PHE 33 HA 0.21 0.12 0.98 -0.75 4.62 5.17 3n0lB1 PHE 33 HB2 -0.03 -0.00 0.12 -0.04 3.15 3.20 3n0lB1 PHE 33 HB3 0.02 0.09 -0.01 -0.04 3.06 3.12 3n0lB1 PHE 33 HD2 0.13 0.03 0.03 -0.04 7.28 7.43 3n0lB1 PHE 33 HE2 0.04 -0.00 -0.06 -0.04 7.38 7.31 3n0lB1 PHE 33 HZ 0.02 0.09 -0.00 -0.04 7.32 7.39 3n0lB1 THR 34 H 0.40 0.08 0.02 -0.55 8.28 8.23 3n0lB1 THR 34 HA 0.13 0.22 0.33 -0.75 4.39 4.32 3n0lB1 THR 34 HB 0.12 -0.00 -0.09 -0.04 4.32 4.31 3n0lB1 THR 34 HG23 0.04 0.05 -0.14 -0.04 1.22 1.12 3n0lB1 LEU 35 H -0.01 0.22 0.21 -0.55 8.37 8.25 3n0lB1 LEU 35 HA -0.10 0.22 0.63 -0.75 4.35 4.34 3n0lB1 LEU 35 HB2 -0.13 -0.22 0.10 -0.04 1.64 1.35 3n0lB1 LEU 35 HB3 -0.22 -0.08 0.09 -0.04 1.64 1.39 3n0lB1 LEU 35 HG -0.11 0.18 0.16 -0.04 1.64 1.82 3n0lB1 LEU 35 HD13 -0.39 -0.02 0.02 -0.04 0.93 0.49 3n0lB1 LEU 35 HD23 -0.45 0.03 0.03 -0.04 0.89 0.46 3n0lB1 PRO 36 HA -0.89 0.14 0.42 -0.51 4.44 3.59 3n0lB1 PRO 36 HB2 -0.19 -0.05 0.06 -0.04 2.28 2.05 3n0lB1 PRO 36 HB3 -0.65 0.03 0.09 -0.04 2.02 1.45 3n0lB1 PRO 36 HG2 -0.09 0.03 0.13 -0.04 2.03 2.06 3n0lB1 PRO 36 HG3 -0.17 0.11 0.12 -0.04 2.03 2.04 3n0lB1 PRO 36 HD2 -0.16 0.01 0.25 -0.04 3.68 3.74 3n0lB1 PRO 36 HD3 -0.07 0.29 0.24 -0.04 3.65 4.08 3n0lB1 GLU 37 H -0.15 0.06 -0.21 -0.55 8.60 7.74 3n0lB1 GLU 37 HA -0.06 0.09 0.31 -0.75 4.29 3.88 3n0lB1 GLU 37 HB2 -0.09 -0.02 -0.01 -0.04 2.09 1.93 3n0lB1 GLU 37 HB3 -0.04 -0.02 -0.04 -0.04 1.99 1.85 3n0lB1 GLU 37 HG2 -0.04 -0.02 -0.00 -0.04 2.34 2.24 3n0lB1 GLU 37 HG3 -0.04 0.03 -0.01 -0.04 2.34 2.28 3n0lB1 VAL 38 H -0.10 0.09 -0.39 -0.55 8.24 7.29 3n0lB1 VAL 38 HA -0.05 -0.02 0.41 -0.75 4.13 3.71 3n0lB1 VAL 38 HB -0.05 0.24 0.10 -0.04 2.12 2.36 3n0lB1 VAL 38 HG13 -0.03 -0.03 0.01 -0.04 0.97 0.88 3n0lB1 VAL 38 HG23 -0.06 -0.01 0.04 -0.04 0.95 0.88 3n0lB1 GLU 40 HA 0.09 -0.07 0.31 -0.75 4.29 3.87 3n0lB1 GLU 40 HB2 0.01 0.01 0.05 -0.04 2.09 2.11 3n0lB1 GLU 40 HB3 0.04 -0.10 -0.04 -0.04 1.99 1.85 3n0lB1 GLU 40 HG2 0.17 0.17 0.06 -0.04 2.34 2.70 3n0lB1 GLU 40 HG3 0.05 0.29 0.04 -0.04 2.34 2.68 3n0lB1 VAL 41 H 0.00 0.40 -0.77 -0.55 8.24 7.33 3n0lB1 VAL 41 HA 0.02 0.02 0.18 -0.75 4.13 3.59 3n0lB1 VAL 41 HB 0.00 0.04 0.00 -0.04 2.12 2.12 3n0lB1 VAL 41 HG13 -0.01 0.07 -0.01 -0.04 0.97 0.98 3n0lB1 VAL 41 HG23 0.02 -0.06 0.03 -0.04 0.95 0.90 3n0lB1 GLY 43 HA2 -0.03 -0.12 0.26 -0.51 4.01 3.62 3n0lB1 GLY 43 HA3 0.01 -0.02 0.28 -0.51 4.01 3.77 3n0lB1 SER 44 H -0.03 0.11 0.48 -0.55 8.46 8.48 3n0lB1 SER 44 HA -0.01 0.26 0.94 -0.75 4.49 4.93 3n0lB1 SER 44 HB2 0.01 -0.17 0.14 -0.04 3.95 3.89 3n0lB1 SER 44 HB3 0.02 0.27 -0.13 -0.04 3.93 4.05 3n0lB1 ILE 45 H -0.01 0.22 0.17 -0.55 8.25 8.09 3n0lB1 ILE 45 HA -0.02 0.13 0.58 -0.75 4.18 4.11 3n0lB1 ILE 45 HB -0.01 -0.02 0.18 -0.04 1.89 2.00 3n0lB1 ILE 45 HG12 -0.01 0.03 0.04 -0.04 1.49 1.51 3n0lB1 ILE 45 HG13 -0.01 0.01 0.14 -0.04 1.21 1.31 3n0lB1 ILE 45 HG23 -0.02 0.03 0.06 -0.04 0.93 0.96 3n0lB1 ILE 45 HD13 0.00 0.01 -0.20 -0.04 0.88 0.65 3n0lB1 LEU 46 H 0.02 0.16 -0.42 -0.55 8.37 7.58 3n0lB1 LEU 46 HA 0.05 0.04 0.57 -0.75 4.35 4.25 3n0lB1 LEU 46 HB2 0.11 0.11 0.12 -0.04 1.64 1.95 3n0lB1 LEU 46 HB3 0.08 0.03 0.13 -0.04 1.64 1.83 3n0lB1 LEU 46 HG 0.04 -0.04 0.05 -0.04 1.64 1.64 3n0lB1 LEU 46 HD13 0.04 0.04 0.06 -0.04 0.93 1.03 3n0lB1 LEU 46 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.87 3n0lB1 THR 47 H -0.02 0.40 -0.18 -0.55 8.28 7.93 3n0lB1 THR 47 HA 0.10 0.00 0.55 -0.75 4.39 4.28 3n0lB1 THR 47 HB -0.35 0.00 0.15 -0.04 4.32 4.08 3n0lB1 THR 47 HG23 -0.09 -0.01 -0.07 -0.04 1.22 1.01 3n0lB1 ASN 48 H 0.01 0.42 -0.40 -0.55 8.53 8.01 3n0lB1 ASN 48 HA -0.01 0.11 0.48 -0.75 4.76 4.59 3n0lB1 ASN 48 HB2 0.01 0.11 0.08 -0.04 2.88 3.03 3n0lB1 ASN 48 HB3 -0.00 -0.05 0.11 -0.04 2.79 2.80 3n0lB1 ASN 48 HD21 -0.02 -0.02 0.04 -0.04 7.03 6.98 3n0lB1 ASN 48 HD22 -0.01 0.01 0.08 -0.04 7.74 7.78 3n0lB1 LYS 49 H 0.06 0.38 -0.32 -0.55 8.42 7.98 3n0lB1 LYS 49 HA 0.07 0.06 0.58 -0.75 4.32 4.29 3n0lB1 LYS 49 HB2 0.06 -0.05 0.05 -0.04 1.87 1.90 3n0lB1 LYS 49 HB3 0.07 0.08 0.11 -0.04 1.79 2.01 3n0lB1 LYS 49 HG2 0.06 -0.13 -0.06 -0.04 1.46 1.29 3n0lB1 LYS 49 HG3 0.07 -0.00 -0.35 -0.04 1.46 1.13 3n0lB1 LYS 49 HD2 0.08 -0.02 0.07 -0.04 1.69 1.78 3n0lB1 LYS 49 HD3 0.06 -0.03 -0.01 -0.04 1.68 1.66 3n0lB1 LYS 49 HE2 0.05 0.06 -0.21 -0.04 2.99 2.85 3n0lB1 LYS 49 HE3 0.06 0.00 -0.23 -0.04 2.99 2.79 3n0lB1 TYR 50 H 0.18 0.17 0.17 -0.55 8.29 8.26 3n0lB1 TYR 50 HA 0.03 0.19 0.88 -0.75 4.56 4.90 3n0lB1 TYR 50 HB2 0.04 0.08 0.09 -0.04 3.06 3.23 3n0lB1 TYR 50 HB3 0.14 -0.04 0.21 -0.04 2.98 3.25 3n0lB1 TYR 50 HD2 0.13 0.06 0.09 -0.04 7.15 7.39 3n0lB1 TYR 50 HE2 0.08 -0.02 0.08 -0.04 6.85 6.94 3n0lB1 ALA 51 H 0.03 0.29 0.01 -0.55 8.40 8.18 3n0lB1 ALA 51 HA -0.10 0.20 0.92 -0.75 4.34 4.60 3n0lB1 ALA 51 HB3 -0.06 0.00 -0.08 -0.04 1.41 1.24 3n0lB1 GLU 52 H -0.64 0.08 -0.13 -0.55 8.60 7.36 3n0lB1 GLU 52 HA -0.91 0.15 0.42 -0.75 4.29 3.19 3n0lB1 GLU 52 HB2 -0.82 -0.08 0.07 -0.04 2.09 1.22 3n0lB1 GLU 52 HB3 -1.24 0.09 -0.05 -0.04 1.99 0.76 3n0lB1 GLU 52 HG2 -0.54 0.03 -0.24 -0.04 2.34 1.55 3n0lB1 GLU 52 HG3 -1.22 -0.06 0.02 -0.04 2.34 1.04 3n0lB1 GLY 53 H -1.80 0.16 0.17 -0.55 8.43 6.42 3n0lB1 GLY 53 HA2 -0.53 0.05 0.32 -0.51 4.01 3.34 3n0lB1 GLY 53 HA3 -0.37 0.20 0.89 -0.51 4.01 4.22 3n0lB1 TYR 54 H 0.04 0.35 0.06 -0.55 8.29 8.18 3n0lB1 TYR 54 HA -0.07 0.20 0.81 -0.75 4.56 4.74 3n0lB1 TYR 54 HB2 0.01 0.00 0.02 -0.04 3.06 3.05 3n0lB1 TYR 54 HB3 -0.00 0.04 0.10 -0.04 2.98 3.07 3n0lB1 TYR 54 HD2 0.02 -0.02 -0.01 -0.04 7.15 7.10 3n0lB1 TYR 54 HE2 0.07 0.05 -0.01 -0.04 6.85 6.92 3n0lB1 PRO 55 HA 0.02 -0.05 0.40 -0.51 4.44 4.30 3n0lB1 PRO 55 HB2 0.05 0.05 0.07 -0.04 2.28 2.41 3n0lB1 PRO 55 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 3n0lB1 PRO 55 HG2 0.07 0.05 0.01 -0.04 2.03 2.13 3n0lB1 PRO 55 HG3 0.04 0.02 0.08 -0.04 2.03 2.13 3n0lB1 PRO 55 HD2 0.19 0.13 0.17 -0.04 3.68 4.13 3n0lB1 PRO 55 HD3 0.14 0.17 0.17 -0.04 3.65 4.09 3n0lB1 GLY 56 H 0.01 0.07 0.15 -0.55 8.43 8.11 3n0lB1 GLY 56 HA2 0.01 -0.05 0.35 -0.51 4.01 3.80 3n0lB1 GLY 56 HA3 0.02 0.13 0.51 -0.51 4.01 4.16 3n0lB1 LYS 57 H 0.04 0.53 -0.42 -0.55 8.42 8.02 3n0lB1 LYS 57 HA 0.05 0.14 0.74 -0.75 4.32 4.50 3n0lB1 LYS 57 HB2 0.13 -0.05 -0.03 -0.04 1.87 1.87 3n0lB1 LYS 57 HB3 0.12 -0.02 0.14 -0.04 1.79 1.99 3n0lB1 LYS 57 HG2 0.05 0.00 -0.07 -0.04 1.46 1.41 3n0lB1 LYS 57 HG3 0.05 0.00 -0.65 -0.04 1.46 0.83 3n0lB1 LYS 57 HD2 0.08 0.02 -0.11 -0.04 1.69 1.64 3n0lB1 LYS 57 HD3 0.08 -0.02 -0.04 -0.04 1.68 1.66 3n0lB1 LYS 57 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 3n0lB1 LYS 57 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 3n0lB1 ARG 58 H 0.02 0.01 -0.05 -0.55 8.46 7.89 3n0lB1 ARG 58 HA -0.06 0.25 0.73 -0.75 4.34 4.50 3n0lB1 ARG 58 HB2 -0.00 0.04 0.00 -0.04 1.90 1.90 3n0lB1 ARG 58 HB3 -0.07 -0.02 0.04 -0.04 1.80 1.70 3n0lB1 ARG 58 HG2 -0.02 -0.15 -0.09 -0.04 1.67 1.37 3n0lB1 ARG 58 HG3 -0.03 -0.12 -0.09 -0.04 1.67 1.39 3n0lB1 ARG 58 HD2 -0.16 0.04 -0.35 -0.04 3.22 2.70 3n0lB1 ARG 58 HD3 -0.16 0.07 -0.66 -0.04 3.22 2.43 3n0lB1 TYR 59 H -0.09 0.52 0.19 -0.55 8.29 8.36 3n0lB1 TYR 59 HA -0.14 0.12 0.59 -0.75 4.56 4.37 3n0lB1 TYR 59 HB2 -0.59 -0.04 0.09 -0.04 3.06 2.47 3n0lB1 TYR 59 HB3 -0.47 -0.03 0.02 -0.04 2.98 2.45 3n0lB1 TYR 59 HD2 -0.10 -0.05 -0.21 -0.04 7.15 6.76 3n0lB1 TYR 59 HE2 0.10 0.03 -0.05 -0.04 6.85 6.88 3n0lB1 TYR 60 H -0.08 0.09 -0.01 -0.55 8.29 7.74 3n0lB1 TYR 60 HA 0.02 0.18 0.92 -0.75 4.56 4.92 3n0lB1 TYR 60 HB2 -0.02 0.08 0.07 -0.04 3.06 3.15 3n0lB1 TYR 60 HB3 0.01 0.01 0.12 -0.04 2.98 3.08 3n0lB1 TYR 60 HD2 -0.03 0.14 0.02 -0.04 7.15 7.24 3n0lB1 TYR 60 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.79 3n0lB1 GLY 61 H 0.14 0.11 0.13 -0.55 8.43 8.26 3n0lB1 GLY 61 HA2 0.04 0.09 0.61 -0.51 4.01 4.24 3n0lB1 GLY 61 HA3 0.04 0.04 0.35 -0.51 4.01 3.92 3n0lB1 GLY 62 H -0.00 0.11 0.16 -0.55 8.43 8.15 3n0lB1 GLY 62 HA2 -0.01 -0.00 0.35 -0.51 4.01 3.84 3n0lB1 GLY 62 HA3 0.02 0.20 0.49 -0.51 4.01 4.21 3n0lB1 CYS 63 H -0.02 0.11 -0.10 -0.55 8.50 7.94 3n0lB1 CYS 63 HA 0.01 0.22 0.64 -0.75 4.58 4.69 3n0lB1 CYS 63 HB2 -0.02 0.03 -0.01 -0.04 2.97 2.93 3n0lB1 CYS 63 HB3 -0.02 -0.08 0.07 -0.04 2.97 2.90 3n0lB1 GLU 64 H -0.18 0.14 -0.29 -0.55 8.60 7.72 3n0lB1 GLU 64 HA -0.18 0.09 0.28 -0.75 4.29 3.72 3n0lB1 GLU 64 HB2 -0.34 -0.00 0.09 -0.04 2.09 1.79 3n0lB1 GLU 64 HB3 -1.01 0.00 0.07 -0.04 1.99 1.01 3n0lB1 GLU 64 HG2 -0.56 0.02 -0.20 -0.04 2.34 1.56 3n0lB1 GLU 64 HG3 -0.26 0.02 0.03 -0.04 2.34 2.09 3n0lB1 PHE 65 H -0.23 0.14 -0.18 -0.55 8.34 7.51 3n0lB1 PHE 65 HA 0.01 0.14 0.47 -0.75 4.62 4.49 3n0lB1 PHE 65 HB2 0.01 0.04 0.05 -0.04 3.15 3.21 3n0lB1 PHE 65 HB3 0.01 0.06 0.03 -0.04 3.06 3.13 3n0lB1 PHE 65 HD2 0.01 0.04 -0.02 -0.04 7.28 7.28 3n0lB1 PHE 65 HE2 0.01 0.03 -0.02 -0.04 7.38 7.36 3n0lB1 PHE 65 HZ 0.01 0.03 -0.02 -0.04 7.32 7.30 3n0lB1 VAL 66 H 0.09 0.11 -0.12 -0.55 8.24 7.77 3n0lB1 VAL 66 HA 0.07 0.10 0.48 -0.75 4.13 4.03 3n0lB1 VAL 66 HB 0.03 0.05 0.01 -0.04 2.12 2.17 3n0lB1 VAL 66 HG13 0.07 0.01 0.00 -0.04 0.97 1.02 3n0lB1 VAL 66 HG23 0.02 0.00 -0.07 -0.04 0.95 0.86 3n0lB1 ASP 67 H 0.00 0.57 -0.27 -0.55 8.40 8.16 3n0lB1 ASP 67 HA 0.01 0.05 0.52 -0.75 4.63 4.45 3n0lB1 ASP 67 HB2 -0.03 0.18 0.10 -0.04 2.71 2.93 3n0lB1 ASP 67 HB3 0.00 -0.03 -0.01 -0.04 2.70 2.61 3n0lB1 GLU 68 H 0.03 0.33 -0.19 -0.55 8.60 8.23 3n0lB1 GLU 68 HA 0.04 0.04 0.51 -0.75 4.29 4.13 3n0lB1 GLU 68 HB2 0.11 0.10 0.19 -0.04 2.09 2.45 3n0lB1 GLU 68 HB3 0.07 -0.01 0.04 -0.04 1.99 2.04 3n0lB1 GLU 68 HG2 0.04 -0.02 0.04 -0.04 2.34 2.36 3n0lB1 GLU 68 HG3 0.01 0.01 0.07 -0.04 2.34 2.39 3n0lB1 ILE 69 H 0.07 0.45 -0.17 -0.55 8.25 8.05 3n0lB1 ILE 69 HA 0.04 0.04 0.40 -0.75 4.18 3.92 3n0lB1 ILE 69 HB 0.05 0.05 0.17 -0.04 1.89 2.11 3n0lB1 ILE 69 HG12 0.04 0.01 0.02 -0.04 1.49 1.51 3n0lB1 ILE 69 HG13 0.07 0.06 0.05 -0.04 1.21 1.35 3n0lB1 ILE 69 HG23 0.02 -0.00 -0.21 -0.04 0.93 0.69 3n0lB1 ILE 69 HD13 0.06 -0.03 -0.07 -0.04 0.88 0.80 3n0lB1 GLU 70 H 0.03 0.66 -0.10 -0.55 8.60 8.65 3n0lB1 GLU 70 HA 0.04 0.03 0.36 -0.75 4.29 3.97 3n0lB1 GLU 70 HB2 0.02 0.05 0.08 -0.04 2.09 2.20 3n0lB1 GLU 70 HB3 0.03 0.03 0.12 -0.04 1.99 2.13 3n0lB1 GLU 70 HG2 0.07 -0.02 -0.11 -0.04 2.34 2.24 3n0lB1 GLU 70 HG3 0.05 -0.03 0.02 -0.04 2.34 2.34 3n0lB1 THR 71 H 0.04 0.61 -0.19 -0.55 8.28 8.20 3n0lB1 THR 71 HA 0.05 0.03 0.45 -0.75 4.39 4.16 3n0lB1 THR 71 HB 0.03 0.08 0.16 -0.04 4.32 4.55 3n0lB1 THR 71 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.10 3n0lB1 LEU 72 H 0.05 0.56 -0.21 -0.55 8.37 8.21 3n0lB1 LEU 72 HA 0.04 0.00 0.49 -0.75 4.35 4.13 3n0lB1 LEU 72 HB2 0.05 0.00 0.20 -0.04 1.64 1.84 3n0lB1 LEU 72 HB3 0.05 0.00 -0.02 -0.04 1.64 1.62 3n0lB1 LEU 72 HG 0.04 0.07 0.07 -0.04 1.64 1.77 3n0lB1 LEU 72 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 3n0lB1 LEU 72 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 3n0lB1 ALA 73 H 0.07 0.56 -0.11 -0.55 8.40 8.36 3n0lB1 ALA 73 HA 0.21 0.03 0.45 -0.75 4.34 4.27 3n0lB1 ALA 73 HB3 0.11 0.04 0.08 -0.04 1.41 1.59 3n0lB1 ILE 74 H 0.09 0.60 -0.13 -0.55 8.25 8.25 3n0lB1 ILE 74 HA 0.08 -0.01 0.32 -0.75 4.18 3.83 3n0lB1 ILE 74 HB 0.05 0.08 0.19 -0.04 1.89 2.16 3n0lB1 ILE 74 HG12 0.08 -0.03 -0.01 -0.04 1.49 1.49 3n0lB1 ILE 74 HG13 0.09 0.08 0.06 -0.04 1.21 1.39 3n0lB1 ILE 74 HG23 0.03 -0.00 -0.09 -0.04 0.93 0.83 3n0lB1 ILE 74 HD13 0.08 -0.03 -0.01 -0.04 0.88 0.89 3n0lB1 GLU 75 H 0.04 0.62 -0.11 -0.55 8.60 8.61 3n0lB1 GLU 75 HA -0.01 0.04 0.36 -0.75 4.29 3.93 3n0lB1 GLU 75 HB2 0.02 0.03 0.16 -0.04 2.09 2.26 3n0lB1 GLU 75 HB3 -0.00 -0.03 0.01 -0.04 1.99 1.92 3n0lB1 GLU 75 HG2 0.01 0.14 0.08 -0.04 2.34 2.53 3n0lB1 GLU 75 HG3 0.00 -0.07 -0.01 -0.04 2.34 2.23 3n0lB1 ARG 76 H 0.06 0.55 -0.15 -0.55 8.46 8.37 3n0lB1 ARG 76 HA -0.02 0.03 0.47 -0.75 4.34 4.07 3n0lB1 ARG 76 HB2 0.22 0.08 0.11 -0.04 1.90 2.27 3n0lB1 ARG 76 HB3 0.11 -0.01 -0.09 -0.04 1.80 1.77 3n0lB1 ARG 76 HG2 0.04 -0.02 -0.02 -0.04 1.67 1.63 3n0lB1 ARG 76 HG3 0.06 -0.01 0.05 -0.04 1.67 1.73 3n0lB1 ARG 76 HD2 0.12 -0.02 -0.06 -0.04 3.22 3.21 3n0lB1 ARG 76 HD3 0.11 0.04 -0.06 -0.04 3.22 3.26 3n0lB1 CYS 77 H -0.05 0.54 -0.23 -0.55 8.50 8.21 3n0lB1 CYS 77 HA -0.64 0.01 0.39 -0.75 4.58 3.59 3n0lB1 CYS 77 HB2 -0.27 0.10 0.05 -0.04 2.97 2.81 3n0lB1 CYS 77 HB3 -0.06 0.08 0.06 -0.04 2.97 3.01 3n0lB1 LYS 78 H -0.05 0.61 -0.18 -0.55 8.42 8.25 3n0lB1 LYS 78 HA -0.02 -0.03 0.27 -0.75 4.32 3.80 3n0lB1 LYS 78 HB2 -0.06 0.06 0.11 -0.04 1.87 1.94 3n0lB1 LYS 78 HB3 -0.09 0.09 -0.04 -0.04 1.79 1.71 3n0lB1 LYS 78 HG2 -0.11 -0.01 -0.49 -0.04 1.46 0.81 3n0lB1 LYS 78 HG3 -0.04 -0.03 -0.19 -0.04 1.46 1.16 3n0lB1 LYS 78 HD2 -0.08 -0.09 -0.13 -0.04 1.69 1.35 3n0lB1 LYS 78 HD3 -0.05 -0.05 -0.17 -0.04 1.68 1.37 3n0lB1 LYS 78 HE2 -0.11 -0.02 -0.03 -0.04 2.99 2.79 3n0lB1 LYS 78 HE3 -0.22 0.10 -0.02 -0.04 2.99 2.81 3n0lB1 LYS 79 H -0.07 0.45 -0.28 -0.55 8.42 7.97 3n0lB1 LYS 79 HA -0.06 -0.01 0.42 -0.75 4.32 3.91 3n0lB1 LYS 79 HB2 -0.05 0.01 0.13 -0.04 1.87 1.92 3n0lB1 LYS 79 HB3 -0.07 0.11 0.17 -0.04 1.79 1.96 3n0lB1 LYS 79 HG2 -0.06 0.06 -0.09 -0.04 1.46 1.33 3n0lB1 LYS 79 HG3 -0.05 -0.06 0.06 -0.04 1.46 1.37 3n0lB1 LYS 79 HD2 -0.03 -0.03 -0.00 -0.04 1.69 1.59 3n0lB1 LYS 79 HD3 -0.03 0.02 -0.00 -0.04 1.68 1.62 3n0lB1 LYS 79 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.90 3n0lB1 LYS 79 HE3 -0.02 -0.06 -0.00 -0.04 2.99 2.87 3n0lB1 LEU 80 H -0.16 0.54 -0.17 -0.55 8.37 8.04 3n0lB1 LEU 80 HA -0.22 0.06 0.31 -0.75 4.35 3.75 3n0lB1 LEU 80 HB2 -0.33 0.10 0.10 -0.04 1.64 1.47 3n0lB1 LEU 80 HB3 -0.49 0.02 0.09 -0.04 1.64 1.23 3n0lB1 LEU 80 HG -0.76 -0.04 -0.12 -0.04 1.64 0.67 3n0lB1 LEU 80 HD13 -0.33 0.02 -0.13 -0.04 0.93 0.46 3n0lB1 LEU 80 HD23 -0.46 -0.03 -0.07 -0.04 0.89 0.28 3n0lB1 PHE 81 H 0.03 0.46 -0.23 -0.55 8.34 8.05 3n0lB1 PHE 81 HA 0.01 0.13 0.70 -0.75 4.62 4.71 3n0lB1 PHE 81 HB2 -0.01 0.08 -0.05 -0.04 3.15 3.13 3n0lB1 PHE 81 HB3 0.18 -0.10 0.00 -0.04 3.06 3.10 3n0lB1 PHE 81 HD2 -0.07 0.11 -0.06 -0.04 7.28 7.23 3n0lB1 PHE 81 HE2 -0.13 -0.06 -0.10 -0.04 7.38 7.05 3n0lB1 PHE 81 HZ -0.04 -0.08 -0.14 -0.04 7.32 7.02 3n0lB1 ASN 82 H -0.02 0.29 -0.52 -0.55 8.53 7.74 3n0lB1 ASN 82 HA -0.05 0.05 0.35 -0.75 4.76 4.35 3n0lB1 ASN 82 HB2 -0.02 0.07 -0.06 -0.04 2.88 2.84 3n0lB1 ASN 82 HB3 -0.00 0.03 0.08 -0.04 2.79 2.86 3n0lB1 ASN 82 HD21 -0.04 -0.09 0.02 -0.04 7.03 6.89 3n0lB1 ASN 82 HD22 -0.02 0.00 0.03 -0.04 7.74 7.71 3n0lB1 CYS 83 H -0.07 0.47 0.02 -0.55 8.50 8.37 3n0lB1 CYS 83 HA -0.31 0.14 0.85 -0.75 4.58 4.50 3n0lB1 CYS 83 HB2 -0.42 -0.04 -0.02 -0.04 2.97 2.45 3n0lB1 CYS 83 HB3 -0.52 0.06 -0.25 -0.04 2.97 2.23 3n0lB1 LYS 84 H -0.28 0.17 0.20 -0.55 8.42 7.96 3n0lB1 LYS 84 HA -0.38 0.14 0.52 -0.75 4.32 3.84 3n0lB1 LYS 84 HB2 -0.43 0.01 0.18 -0.04 1.87 1.60 3n0lB1 LYS 84 HB3 -1.05 -0.05 0.06 -0.04 1.79 0.70 3n0lB1 LYS 84 HG2 -0.27 -0.03 0.00 -0.04 1.46 1.13 3n0lB1 LYS 84 HG3 -0.24 0.01 -0.13 -0.04 1.46 1.06 3n0lB1 LYS 84 HD2 -0.12 -0.01 0.03 -0.04 1.69 1.54 3n0lB1 LYS 84 HD3 -0.13 0.02 0.13 -0.04 1.68 1.65 3n0lB1 LYS 84 HE2 -0.03 0.02 0.06 -0.04 2.99 2.99 3n0lB1 LYS 84 HE3 -0.10 -0.05 0.03 -0.04 2.99 2.83 3n0lB1 PHE 85 H -0.11 0.42 0.11 -0.55 8.34 8.21 3n0lB1 PHE 85 HA -0.05 0.10 0.88 -0.75 4.62 4.79 3n0lB1 PHE 85 HB2 -0.06 0.10 -0.02 -0.04 3.15 3.13 3n0lB1 PHE 85 HB3 -0.06 -0.04 -0.04 -0.04 3.06 2.87 3n0lB1 PHE 85 HD2 -0.06 0.03 -0.27 -0.04 7.28 6.94 3n0lB1 PHE 85 HE2 -0.05 0.05 -0.21 -0.04 7.38 7.13 3n0lB1 PHE 85 HZ -0.04 -0.05 -0.06 -0.04 7.32 7.13 3n0lB1 ALA 86 H 0.08 0.22 0.19 -0.55 8.40 8.34 3n0lB1 ALA 86 HA 0.03 0.38 0.87 -0.75 4.34 4.86 3n0lB1 ALA 86 HB3 0.01 -0.00 -0.11 -0.04 1.41 1.27 3n0lB1 ASN 87 H 0.02 0.74 0.22 -0.55 8.53 8.97 3n0lB1 ASN 87 HA 0.07 0.13 0.88 -0.75 4.76 5.09 3n0lB1 ASN 87 HB2 0.00 0.07 -0.04 -0.04 2.88 2.87 3n0lB1 ASN 87 HB3 0.02 -0.05 0.15 -0.04 2.79 2.87 3n0lB1 ASN 87 HD21 0.33 0.05 0.00 -0.04 7.03 7.37 3n0lB1 ASN 87 HD22 -0.00 0.03 -0.09 -0.04 7.74 7.63 3n0lB1 VAL 88 H 0.11 0.18 0.08 -0.55 8.24 8.07 3n0lB1 VAL 88 HA 0.10 0.25 0.91 -0.75 4.13 4.64 3n0lB1 VAL 88 HB 0.13 0.04 0.12 -0.04 2.12 2.37 3n0lB1 VAL 88 HG13 0.21 0.00 -0.29 -0.04 0.97 0.86 3n0lB1 VAL 88 HG23 0.09 -0.01 -0.07 -0.04 0.95 0.93 3n0lB1 GLN 89 H 0.10 -0.01 -0.17 -0.55 8.47 7.84 3n0lB1 GLN 89 HA 0.01 0.14 0.64 -0.75 4.36 4.40 3n0lB1 GLN 89 HB2 0.08 0.01 -0.01 -0.04 2.15 2.20 3n0lB1 GLN 89 HB3 -0.02 0.01 -0.00 -0.04 2.02 1.96 3n0lB1 GLN 89 HG2 -0.02 -0.02 -0.03 -0.04 2.40 2.29 3n0lB1 GLN 89 HG3 0.12 -0.09 0.03 -0.04 2.39 2.41 3n0lB1 GLN 89 HE21 -0.68 0.62 0.20 -0.04 6.97 7.06 3n0lB1 GLN 89 HE22 -0.16 -0.16 0.06 -0.04 7.69 7.39 3n0lB1 PRO 90 HA 0.03 0.04 0.18 -0.51 4.44 4.18 3n0lB1 PRO 90 HB2 0.02 -0.11 -0.12 -0.04 2.28 2.03 3n0lB1 PRO 90 HB3 0.02 -0.04 -0.19 -0.04 2.02 1.77 3n0lB1 PRO 90 HG2 0.02 -0.01 -0.29 -0.04 2.03 1.71 3n0lB1 PRO 90 HG3 0.03 0.08 -0.13 -0.04 2.03 1.97 3n0lB1 PRO 90 HD2 0.05 0.32 -0.30 -0.04 3.68 3.71 3n0lB1 PRO 90 HD3 0.06 -0.09 -0.17 -0.04 3.65 3.41 3n0lB1 ASN 91 H 0.02 0.13 0.15 -0.55 8.53 8.29 3n0lB1 ASN 91 HA -0.00 0.19 0.40 -0.75 4.76 4.59 3n0lB1 ASN 91 HB2 0.02 -0.07 0.05 -0.04 2.88 2.83 3n0lB1 ASN 91 HB3 0.01 0.02 0.11 -0.04 2.79 2.89 3n0lB1 ASN 91 HD21 0.03 0.05 0.02 -0.04 7.03 7.09 3n0lB1 ASN 91 HD22 0.03 -0.02 0.03 -0.04 7.74 7.74 3n0lB1 SER 92 H 0.02 0.17 -0.32 -0.55 8.46 7.78 3n0lB1 SER 92 HA 0.01 0.14 0.36 -0.75 4.49 4.25 3n0lB1 SER 92 HB2 0.02 -0.03 0.11 -0.04 3.95 4.01 3n0lB1 SER 92 HB3 0.02 0.30 -0.25 -0.04 3.93 3.95 3n0lB1 GLY 93 H 0.02 0.23 0.05 -0.55 8.43 8.19 3n0lB1 GLY 93 HA2 0.02 0.15 0.45 -0.51 4.01 4.12 3n0lB1 GLY 93 HA3 0.01 0.08 0.26 -0.51 4.01 3.85 3n0lB1 SER 94 H 0.03 0.12 -0.13 -0.55 8.46 7.93 3n0lB1 SER 94 HA 0.05 0.12 0.43 -0.75 4.49 4.34 3n0lB1 SER 94 HB2 0.04 -0.02 -0.00 -0.04 3.95 3.93 3n0lB1 SER 94 HB3 0.06 0.11 -0.06 -0.04 3.93 4.00 3n0lB1 GLN 95 H 0.03 0.03 -0.35 -0.55 8.47 7.63 3n0lB1 GLN 95 HA 0.03 0.17 0.39 -0.75 4.36 4.20 3n0lB1 GLN 95 HB2 0.02 -0.17 0.05 -0.04 2.15 2.01 3n0lB1 GLN 95 HB3 0.02 0.06 -0.07 -0.04 2.02 1.99 3n0lB1 GLN 95 HG2 0.03 0.04 -0.02 -0.04 2.40 2.42 3n0lB1 GLN 95 HG3 0.04 0.14 -0.02 -0.04 2.39 2.50 3n0lB1 GLN 95 HE21 0.04 0.01 -0.12 -0.04 6.97 6.86 3n0lB1 GLN 95 HE22 0.04 0.09 -0.16 -0.04 7.69 7.63 3n0lB1 ALA 96 H 0.01 0.38 -0.26 -0.55 8.40 7.99 3n0lB1 ALA 96 HA -0.02 0.07 0.40 -0.75 4.34 4.04 3n0lB1 ALA 96 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 3n0lB1 ASN 97 H 0.00 0.55 -0.17 -0.55 8.53 8.36 3n0lB1 ASN 97 HA -0.09 0.01 0.34 -0.75 4.76 4.27 3n0lB1 ASN 97 HB2 0.01 0.08 0.11 -0.04 2.88 3.05 3n0lB1 ASN 97 HB3 -0.16 0.00 -0.04 -0.04 2.79 2.55 3n0lB1 ASN 97 HD21 -0.00 -0.09 -0.08 -0.04 7.03 6.82 3n0lB1 ASN 97 HD22 0.07 0.03 -0.07 -0.04 7.74 7.73 3n0lB1 GLN 98 H -0.02 0.59 -0.13 -0.55 8.47 8.37 3n0lB1 GLN 98 HA 0.16 0.02 0.40 -0.75 4.36 4.18 3n0lB1 GLN 98 HB2 0.04 0.02 0.10 -0.04 2.15 2.28 3n0lB1 GLN 98 HB3 0.10 0.04 -0.05 -0.04 2.02 2.06 3n0lB1 GLN 98 HG2 0.18 0.01 -0.01 -0.04 2.40 2.54 3n0lB1 GLN 98 HG3 0.14 -0.03 0.04 -0.04 2.39 2.50 3n0lB1 GLN 98 HE21 0.07 -0.06 -0.13 -0.04 6.97 6.80 3n0lB1 GLN 98 HE22 0.11 -0.01 -0.07 -0.04 7.69 7.68 3n0lB1 GLY 99 H -0.06 0.49 -0.40 -0.55 8.43 7.92 3n0lB1 GLY 99 HA2 -0.03 0.07 0.31 -0.51 4.01 3.86 3n0lB1 GLY 99 HA3 -0.06 0.04 0.20 -0.51 4.01 3.68 3n0lB1 VAL 100 H -0.31 0.40 -0.22 -0.55 8.24 7.56 3n0lB1 VAL 100 HA -0.33 0.03 0.33 -0.75 4.13 3.40 3n0lB1 VAL 100 HB -1.05 0.08 0.07 -0.04 2.12 1.17 3n0lB1 VAL 100 HG13 -1.23 -0.02 -0.20 -0.04 0.97 -0.52 3n0lB1 VAL 100 HG23 -0.47 0.05 -0.08 -0.04 0.95 0.41 3n0lB1 TYR 101 H -0.49 0.58 -0.12 -0.55 8.29 7.71 3n0lB1 TYR 101 HA -0.28 -0.03 0.33 -0.75 4.56 3.83 3n0lB1 TYR 101 HB2 -0.06 0.12 0.07 -0.04 3.06 3.15 3n0lB1 TYR 101 HB3 -0.66 0.00 -0.11 -0.04 2.98 2.17 3n0lB1 TYR 101 HD2 -0.07 -0.01 -0.13 -0.04 7.15 6.90 3n0lB1 TYR 101 HE2 0.15 -0.05 -0.16 -0.04 6.85 6.75 3n0lB1 ALA 102 H 0.06 0.53 -0.23 -0.55 8.40 8.21 3n0lB1 ALA 102 HA 0.14 0.07 0.32 -0.75 4.34 4.12 3n0lB1 ALA 102 HB3 0.05 -0.01 0.05 -0.04 1.41 1.47 3n0lB1 ALA 103 H -0.09 0.34 -0.43 -0.55 8.40 7.66 3n0lB1 ALA 103 HA -0.07 0.05 0.42 -0.75 4.34 3.99 3n0lB1 ALA 103 HB3 -0.15 -0.03 -0.08 -0.04 1.41 1.11 3n0lB1 LEU 104 H -0.14 0.34 -0.24 -0.55 8.37 7.79 3n0lB1 LEU 104 HA -0.29 0.07 0.50 -0.75 4.35 3.88 3n0lB1 LEU 104 HB2 -0.22 0.04 0.02 -0.04 1.64 1.45 3n0lB1 LEU 104 HB3 -0.48 -0.07 -0.04 -0.04 1.64 1.01 3n0lB1 LEU 104 HG -0.37 0.15 -0.05 -0.04 1.64 1.33 3n0lB1 LEU 104 HD13 -0.43 -0.05 -0.13 -0.04 0.93 0.28 3n0lB1 LEU 104 HD23 -0.72 -0.01 -0.16 -0.04 0.89 -0.04 3n0lB1 ILE 105 H -0.03 0.67 0.11 -0.55 8.25 8.45 3n0lB1 ILE 105 HA 0.05 0.16 0.91 -0.75 4.18 4.55 3n0lB1 ILE 105 HB 0.03 -0.12 0.10 -0.04 1.89 1.86 3n0lB1 ILE 105 HG12 -0.15 0.16 -0.02 -0.04 1.49 1.44 3n0lB1 ILE 105 HG13 -0.01 0.06 -0.41 -0.04 1.21 0.82 3n0lB1 ILE 105 HG23 0.02 -0.02 -0.30 -0.04 0.93 0.60 3n0lB1 ILE 105 HD13 -0.45 -0.04 -0.21 -0.04 0.88 0.14 3n0lB1 ASN 106 H 0.08 0.07 0.14 -0.55 8.53 8.27 3n0lB1 ASN 106 HA 0.10 0.27 0.87 -0.75 4.76 5.25 3n0lB1 ASN 106 HB2 0.05 -0.06 0.07 -0.04 2.88 2.90 3n0lB1 ASN 106 HB3 0.04 0.07 0.08 -0.04 2.79 2.94 3n0lB1 ASN 106 HD21 0.02 -0.00 -0.04 -0.04 7.03 6.97 3n0lB1 ASN 106 HD22 0.03 -0.02 0.00 -0.04 7.74 7.71 3n0lB1 PRO 107 HA -0.31 0.06 0.43 -0.51 4.44 4.12 3n0lB1 PRO 107 HB2 -0.06 -0.01 0.03 -0.04 2.28 2.20 3n0lB1 PRO 107 HB3 -0.18 0.06 0.06 -0.04 2.02 1.92 3n0lB1 PRO 107 HG2 -0.04 0.01 0.08 -0.04 2.03 2.04 3n0lB1 PRO 107 HG3 -0.07 0.07 0.07 -0.04 2.03 2.06 3n0lB1 PRO 107 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 3n0lB1 PRO 107 HD3 0.05 0.22 0.22 -0.04 3.65 4.10 3n0lB1 GLY 108 H -0.13 0.22 0.23 -0.55 8.43 8.21 3n0lB1 GLY 108 HA2 -0.01 0.03 0.41 -0.51 4.01 3.93 3n0lB1 GLY 108 HA3 -0.00 0.11 0.64 -0.51 4.01 4.24 3n0lB1 ASP 109 H 0.15 0.58 -0.32 -0.55 8.40 8.26 3n0lB1 ASP 109 HA 0.04 0.05 0.46 -0.75 4.63 4.43 3n0lB1 ASP 109 HB2 0.11 0.11 0.09 -0.04 2.71 2.98 3n0lB1 ASP 109 HB3 0.03 -0.03 0.08 -0.04 2.70 2.75 3n0lB1 LYS 110 H 0.01 0.12 0.25 -0.55 8.42 8.25 3n0lB1 LYS 110 HA -0.02 0.30 0.84 -0.75 4.32 4.68 3n0lB1 LYS 110 HB2 -0.01 0.03 0.05 -0.04 1.87 1.91 3n0lB1 LYS 110 HB3 -0.01 -0.02 0.13 -0.04 1.79 1.85 3n0lB1 LYS 110 HG2 -0.05 -0.05 -0.38 -0.04 1.46 0.94 3n0lB1 LYS 110 HG3 -0.04 -0.03 -0.22 -0.04 1.46 1.12 3n0lB1 LYS 110 HD2 -0.01 0.14 -0.32 -0.04 1.69 1.46 3n0lB1 LYS 110 HD3 -0.02 -0.11 -0.19 -0.04 1.68 1.32 3n0lB1 LYS 110 HE2 -0.01 -0.09 -0.09 -0.04 2.99 2.76 3n0lB1 LYS 110 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 3n0lB1 ILE 111 H -0.11 0.82 0.43 -0.55 8.25 8.85 3n0lB1 ILE 111 HA -0.07 0.21 1.03 -0.75 4.18 4.59 3n0lB1 ILE 111 HB -0.23 -0.03 0.06 -0.04 1.89 1.65 3n0lB1 ILE 111 HG12 -0.30 -0.01 -0.15 -0.04 1.49 1.00 3n0lB1 ILE 111 HG13 -0.27 0.02 -0.38 -0.04 1.21 0.54 3n0lB1 ILE 111 HG23 -0.11 -0.02 -0.27 -0.04 0.93 0.48 3n0lB1 ILE 111 HD13 -0.93 -0.01 -0.15 -0.04 0.88 -0.25 3n0lB1 LEU 112 H -0.01 0.73 0.35 -0.55 8.37 8.89 3n0lB1 LEU 112 HA -0.13 0.22 0.98 -0.75 4.35 4.66 3n0lB1 LEU 112 HB2 0.03 0.02 -0.05 -0.04 1.64 1.59 3n0lB1 LEU 112 HB3 0.08 0.01 0.19 -0.04 1.64 1.88 3n0lB1 LEU 112 HG 0.34 -0.03 -0.26 -0.04 1.64 1.64 3n0lB1 LEU 112 HD13 0.12 0.03 -0.33 -0.04 0.93 0.72 3n0lB1 LEU 112 HD23 0.12 -0.00 -0.13 -0.04 0.89 0.84 3n0lB1 GLY 113 H -0.31 0.67 0.30 -0.55 8.43 8.55 3n0lB1 GLY 113 HA2 -0.04 0.33 0.88 -0.51 4.01 4.67 3n0lB1 GLY 113 HA3 -0.12 0.02 0.17 -0.51 4.01 3.57 3n0lB1 ASP 115 HA -0.17 -0.15 0.24 -0.75 4.63 3.80 3n0lB1 ASP 115 HB2 -0.63 -0.01 -0.12 -0.04 2.71 1.91 3n0lB1 ASP 115 HB3 -0.23 -0.01 0.09 -0.04 2.70 2.51 3n0lB1 LEU 116 H -0.12 0.04 0.02 -0.55 8.37 7.76 3n0lB1 LEU 116 HA -0.07 0.25 0.65 -0.75 4.35 4.42 3n0lB1 LEU 116 HB2 -0.06 -0.10 0.01 -0.04 1.64 1.45 3n0lB1 LEU 116 HB3 -0.04 0.06 0.00 -0.04 1.64 1.62 3n0lB1 LEU 116 HG -0.06 0.08 -0.36 -0.04 1.64 1.26 3n0lB1 LEU 116 HD13 0.04 -0.03 -0.23 -0.04 0.93 0.67 3n0lB1 LEU 116 HD23 -0.00 0.04 -0.03 -0.04 0.89 0.86 3n0lB1 LYS 133 HA -0.01 -0.02 0.09 -0.75 4.32 3.62 3n0lB1 TYR 135 HA -0.05 -0.19 0.36 -0.75 4.56 3.92 3n0lB1 TYR 135 HB2 -0.16 -0.09 -0.11 -0.04 3.06 2.66 3n0lB1 TYR 135 HB3 -0.13 0.24 -0.00 -0.04 2.98 3.05 3n0lB1 TYR 135 HD2 -0.11 0.02 -0.03 -0.04 7.15 6.99 3n0lB1 TYR 135 HE2 0.03 0.03 -0.36 -0.04 6.85 6.51 3n0lB1 GLU 136 H 0.07 0.54 -0.06 -0.55 8.60 8.61 3n0lB1 GLU 136 HA 0.01 0.00 0.75 -0.75 4.29 4.30 3n0lB1 GLU 136 HB2 0.00 0.00 -0.03 -0.04 2.09 2.02 3n0lB1 GLU 136 HB3 -0.01 0.00 -0.01 -0.04 1.99 1.93 3n0lB1 GLU 136 HG2 0.01 0.19 -0.01 -0.04 2.34 2.49 3n0lB1 GLU 136 HG3 0.01 -0.04 0.01 -0.04 2.34 2.27 3n0lB1 SER 137 H -0.03 0.20 0.14 -0.55 8.46 8.23 3n0lB1 SER 137 HA -0.22 0.27 1.06 -0.75 4.49 4.85 3n0lB1 SER 137 HB2 -0.01 -0.02 0.03 -0.04 3.95 3.90 3n0lB1 SER 137 HB3 -0.56 -0.00 -0.08 -0.04 3.93 3.25 3n0lB1 CYS 138 H -0.37 0.76 0.45 -0.55 8.50 8.79 3n0lB1 CYS 138 HA -0.13 0.00 0.56 -0.75 4.58 4.26 3n0lB1 CYS 138 HB2 -0.02 -0.04 0.13 -0.04 2.97 3.00 3n0lB1 CYS 138 HB3 -0.05 0.00 0.02 -0.04 2.97 2.90 3n0lB1 PHE 139 H 0.11 0.21 0.19 -0.55 8.34 8.29 3n0lB1 PHE 139 HA -0.10 0.36 1.24 -0.75 4.62 5.36 3n0lB1 PHE 139 HB2 -0.06 -0.10 0.01 -0.04 3.15 2.96 3n0lB1 PHE 139 HB3 -0.15 0.27 0.23 -0.04 3.06 3.37 3n0lB1 PHE 139 HD2 -0.10 0.08 -0.39 -0.04 7.28 6.83 3n0lB1 PHE 139 HE2 -0.04 -0.01 -0.16 -0.04 7.38 7.12 3n0lB1 PHE 139 HZ -0.03 -0.00 -0.12 -0.04 7.32 7.13 3n0lB1 TYR 140 H -0.33 0.58 0.29 -0.55 8.29 8.28 3n0lB1 TYR 140 HA 0.05 0.09 0.63 -0.75 4.56 4.57 3n0lB1 TYR 140 HB2 -0.00 -0.09 0.09 -0.04 3.06 3.02 3n0lB1 TYR 140 HB3 0.04 0.01 0.03 -0.04 2.98 3.01 3n0lB1 TYR 140 HD2 0.02 0.05 -0.23 -0.04 7.15 6.94 3n0lB1 TYR 140 HE2 0.02 0.05 -0.09 -0.04 6.85 6.79 3n0lB1 GLY 141 H 0.14 0.03 0.04 -0.55 8.43 8.10 3n0lB1 GLY 141 HA2 -0.02 0.37 0.75 -0.51 4.01 4.60 3n0lB1 GLY 141 HA3 0.00 0.03 0.34 -0.51 4.01 3.88 3n0lB1 VAL 142 H 0.01 0.24 0.13 -0.55 8.24 8.06 3n0lB1 VAL 142 HA 0.01 0.12 0.78 -0.75 4.13 4.28 3n0lB1 VAL 142 HB 0.10 -0.05 -0.38 -0.04 2.12 1.75 3n0lB1 VAL 142 HG13 0.10 0.01 -0.30 -0.04 0.97 0.73 3n0lB1 VAL 142 HG23 0.03 0.03 -0.12 -0.04 0.95 0.85 3n0lB1 GLU 143 H 0.01 0.60 0.18 -0.55 8.60 8.85 3n0lB1 GLU 143 HA 0.00 0.18 0.66 -0.75 4.29 4.38 3n0lB1 GLU 143 HB2 0.00 -0.04 0.09 -0.04 2.09 2.09 3n0lB1 GLU 143 HB3 -0.00 -0.05 0.19 -0.04 1.99 2.09 3n0lB1 GLU 143 HG2 -0.02 0.06 0.10 -0.04 2.34 2.44 3n0lB1 GLU 143 HG3 -0.01 0.00 0.04 -0.04 2.34 2.33 3n0lB1 LEU 144 H -0.00 0.18 0.17 -0.55 8.37 8.17 3n0lB1 LEU 144 HA -0.01 0.08 0.33 -0.75 4.35 4.00 3n0lB1 LEU 144 HB2 -0.01 -0.02 0.11 -0.04 1.64 1.68 3n0lB1 LEU 144 HB3 -0.01 0.10 0.03 -0.04 1.64 1.72 3n0lB1 LEU 144 HG -0.01 -0.05 0.10 -0.04 1.64 1.64 3n0lB1 LEU 144 HD13 -0.01 0.02 0.02 -0.04 0.93 0.93 3n0lB1 LEU 144 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 3n0lB1 ASP 145 H -0.00 -0.01 -0.33 -0.55 8.40 7.51 3n0lB1 ASP 145 HA -0.01 0.22 0.66 -0.75 4.63 4.75 3n0lB1 ASP 145 HB2 -0.01 0.10 0.14 -0.04 2.71 2.91 3n0lB1 ASP 145 HB3 -0.00 -0.01 0.06 -0.04 2.70 2.70 3n0lB1 GLY 146 H 0.01 0.61 -0.46 -0.55 8.43 8.05 3n0lB1 GLY 146 HA2 0.03 0.05 0.24 -0.51 4.01 3.82 3n0lB1 GLY 146 HA3 -0.01 0.04 0.27 -0.51 4.01 3.80 3n0lB1 ARG 147 H 0.04 -0.01 -0.37 -0.55 8.46 7.57 3n0lB1 ARG 147 HA 0.27 0.23 0.98 -0.75 4.34 5.07 3n0lB1 ARG 147 HB2 0.04 -0.08 -0.07 -0.04 1.90 1.76 3n0lB1 ARG 147 HB3 0.11 0.06 0.02 -0.04 1.80 1.95 3n0lB1 ARG 147 HG2 0.01 0.02 -0.07 -0.04 1.67 1.59 3n0lB1 ARG 147 HG3 0.00 0.12 -0.27 -0.04 1.67 1.49 3n0lB1 ARG 147 HD2 0.02 -0.05 -0.04 -0.04 3.22 3.10 3n0lB1 ARG 147 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.16 3n0lB1 ILE 148 H 0.18 0.18 0.11 -0.55 8.25 8.17 3n0lB1 ILE 148 HA -0.13 0.18 0.68 -0.75 4.18 4.15 3n0lB1 ILE 148 HB -0.60 -0.03 0.09 -0.04 1.89 1.30 3n0lB1 ILE 148 HG12 -0.17 0.19 -0.08 -0.04 1.49 1.39 3n0lB1 ILE 148 HG13 -0.45 -0.05 -0.03 -0.04 1.21 0.64 3n0lB1 ILE 148 HG23 -0.86 -0.01 -0.27 -0.04 0.93 -0.26 3n0lB1 ILE 148 HD13 -0.26 -0.00 -0.06 -0.04 0.88 0.53 3n0lB1 ASP 149 H -0.15 0.24 0.16 -0.55 8.40 8.11 3n0lB1 ASP 149 HA -0.07 0.19 0.86 -0.75 4.63 4.86 3n0lB1 ASP 149 HB2 -0.04 0.09 0.10 -0.04 2.71 2.82 3n0lB1 ASP 149 HB3 -0.06 0.01 0.23 -0.04 2.70 2.84 3n0lB1 TYR 150 H 0.06 0.30 0.05 -0.55 8.29 8.16 3n0lB1 TYR 150 HA -0.27 0.09 0.24 -0.75 4.56 3.87 3n0lB1 TYR 150 HB2 -0.17 0.04 0.06 -0.04 3.06 2.95 3n0lB1 TYR 150 HB3 -0.27 0.05 0.01 -0.04 2.98 2.74 3n0lB1 TYR 150 HD2 -0.49 0.03 -0.02 -0.04 7.15 6.62 3n0lB1 TYR 150 HE2 -0.62 0.06 0.00 -0.04 6.85 6.25 3n0lB1 GLU 151 H -0.00 0.06 -0.23 -0.55 8.60 7.88 3n0lB1 GLU 151 HA -0.02 0.16 0.53 -0.75 4.29 4.21 3n0lB1 GLU 151 HB2 -0.01 0.03 0.06 -0.04 2.09 2.13 3n0lB1 GLU 151 HB3 -0.01 -0.04 0.04 -0.04 1.99 1.94 3n0lB1 GLU 151 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.30 3n0lB1 GLU 151 HG3 -0.01 0.01 -0.18 -0.04 2.34 2.12 3n0lB1 LYS 152 H -0.04 0.09 -0.20 -0.55 8.42 7.71 3n0lB1 LYS 152 HA -0.02 0.10 0.49 -0.75 4.32 4.14 3n0lB1 LYS 152 HB2 -0.05 0.12 0.15 -0.04 1.87 2.05 3n0lB1 LYS 152 HB3 -0.01 0.04 0.03 -0.04 1.79 1.82 3n0lB1 LYS 152 HG2 -0.01 0.02 0.01 -0.04 1.46 1.43 3n0lB1 LYS 152 HG3 -0.03 -0.09 0.07 -0.04 1.46 1.37 3n0lB1 LYS 152 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 3n0lB1 LYS 152 HD3 -0.00 0.05 0.01 -0.04 1.68 1.70 3n0lB1 LYS 152 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.97 3n0lB1 LYS 152 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.92 3n0lB1 VAL 153 H -0.13 0.38 -0.07 -0.55 8.24 7.88 3n0lB1 VAL 153 HA -0.05 0.06 0.40 -0.75 4.13 3.79 3n0lB1 VAL 153 HB -0.25 0.05 0.07 -0.04 2.12 1.95 3n0lB1 VAL 153 HG13 -0.20 0.01 -0.18 -0.04 0.97 0.56 3n0lB1 VAL 153 HG23 -0.49 0.02 -0.03 -0.04 0.95 0.42 3n0lB1 ARG 154 H -0.06 0.44 -0.32 -0.55 8.46 7.96 3n0lB1 ARG 154 HA -0.01 0.03 0.37 -0.75 4.34 3.98 3n0lB1 ARG 154 HB2 -0.03 -0.00 0.13 -0.04 1.90 1.96 3n0lB1 ARG 154 HB3 -0.02 0.12 0.19 -0.04 1.80 2.05 3n0lB1 ARG 154 HG2 -0.01 0.02 -0.22 -0.04 1.67 1.42 3n0lB1 ARG 154 HG3 -0.00 0.01 0.03 -0.04 1.67 1.67 3n0lB1 ARG 154 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 3n0lB1 ARG 154 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 3n0lB1 GLU 155 H -0.01 0.40 -0.22 -0.55 8.60 8.22 3n0lB1 GLU 155 HA 0.00 0.04 0.47 -0.75 4.29 4.05 3n0lB1 GLU 155 HB2 0.00 0.06 0.20 -0.04 2.09 2.31 3n0lB1 GLU 155 HB3 0.00 -0.03 0.02 -0.04 1.99 1.94 3n0lB1 GLU 155 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 3n0lB1 GLU 155 HG3 -0.01 0.20 0.08 -0.04 2.34 2.57 3n0lB1 ILE 156 H 0.01 0.66 -0.01 -0.55 8.25 8.36 3n0lB1 ILE 156 HA 0.03 0.01 0.45 -0.75 4.18 3.91 3n0lB1 ILE 156 HB 0.06 0.09 0.16 -0.04 1.89 2.15 3n0lB1 ILE 156 HG12 0.05 -0.02 0.05 -0.04 1.49 1.52 3n0lB1 ILE 156 HG13 0.03 0.07 0.07 -0.04 1.21 1.33 3n0lB1 ILE 156 HG23 0.07 0.01 -0.14 -0.04 0.93 0.83 3n0lB1 ILE 156 HD13 0.09 0.01 0.01 -0.04 0.88 0.95 3n0lB1 ALA 157 H 0.02 0.61 -0.18 -0.55 8.40 8.31 3n0lB1 ALA 157 HA 0.04 -0.00 0.36 -0.75 4.34 3.98 3n0lB1 ALA 157 HB3 0.04 0.02 0.02 -0.04 1.41 1.45 3n0lB1 LYS 158 H 0.01 0.48 -0.17 -0.55 8.42 8.19 3n0lB1 LYS 158 HA 0.01 0.07 0.39 -0.75 4.32 4.05 3n0lB1 LYS 158 HB2 0.01 0.05 0.17 -0.04 1.87 2.06 3n0lB1 LYS 158 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 3n0lB1 LYS 158 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 3n0lB1 LYS 158 HG3 0.01 0.02 0.04 -0.04 1.46 1.48 3n0lB1 LYS 158 HD2 0.00 -0.07 -0.03 -0.04 1.69 1.54 3n0lB1 LYS 158 HD3 0.00 0.01 -0.11 -0.04 1.68 1.54 3n0lB1 LYS 158 HE2 0.00 -0.08 -0.03 -0.04 2.99 2.84 3n0lB1 LYS 158 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 3n0lB1 LYS 159 H 0.01 0.31 -0.33 -0.55 8.42 7.86 3n0lB1 LYS 159 HA 0.01 0.12 0.73 -0.75 4.32 4.43 3n0lB1 LYS 159 HB2 0.01 -0.07 0.06 -0.04 1.87 1.83 3n0lB1 LYS 159 HB3 0.01 -0.01 0.06 -0.04 1.79 1.81 3n0lB1 LYS 159 HG2 0.02 0.17 0.19 -0.04 1.46 1.80 3n0lB1 LYS 159 HG3 0.02 -0.01 -0.19 -0.04 1.46 1.23 3n0lB1 LYS 159 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.60 3n0lB1 LYS 159 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.58 3n0lB1 LYS 159 HE2 0.01 0.01 -0.09 -0.04 2.99 2.88 3n0lB1 LYS 159 HE3 0.02 0.05 -0.38 -0.04 2.99 2.64 3n0lB1 GLU 160 H 0.02 0.56 0.04 -0.55 8.60 8.67 3n0lB1 GLU 160 HA 0.01 0.07 0.59 -0.75 4.29 4.21 3n0lB1 GLU 160 HB2 0.02 0.06 0.03 -0.04 2.09 2.15 3n0lB1 GLU 160 HB3 0.00 -0.07 -0.06 -0.04 1.99 1.82 3n0lB1 GLU 160 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 3n0lB1 GLU 160 HG3 0.02 -0.11 -0.02 -0.04 2.34 2.19 3n0lB1 LYS 161 H 0.01 0.48 -0.10 -0.55 8.42 8.25 3n0lB1 LYS 161 HA 0.01 0.11 0.31 -0.75 4.32 4.00 3n0lB1 LYS 161 HB2 0.01 0.09 -0.19 -0.04 1.87 1.74 3n0lB1 LYS 161 HB3 0.00 -0.04 0.14 -0.04 1.79 1.85 3n0lB1 LYS 161 HG2 0.01 0.07 -0.35 -0.04 1.46 1.14 3n0lB1 LYS 161 HG3 0.00 -0.10 -0.08 -0.04 1.46 1.24 3n0lB1 LYS 161 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 3n0lB1 LYS 161 HD3 0.01 0.07 0.04 -0.04 1.68 1.77 3n0lB1 LYS 161 HE2 0.00 -0.07 0.04 -0.04 2.99 2.93 3n0lB1 LYS 161 HE3 0.01 0.30 0.11 -0.04 2.99 3.36 3n0lB1 PRO 162 HA 0.00 0.05 0.40 -0.51 4.44 4.38 3n0lB1 PRO 162 HB2 0.01 0.04 -0.11 -0.04 2.28 2.18 3n0lB1 PRO 162 HB3 -0.01 -0.05 -0.25 -0.04 2.02 1.67 3n0lB1 PRO 162 HG2 0.04 0.03 -0.15 -0.04 2.03 1.91 3n0lB1 PRO 162 HG3 0.04 -0.06 -0.08 -0.04 2.03 1.89 3n0lB1 PRO 162 HD2 0.03 0.19 0.15 -0.04 3.68 4.00 3n0lB1 PRO 162 HD3 0.02 0.00 -0.09 -0.04 3.65 3.54 3n0lB1 LYS 163 H 0.01 0.38 0.33 -0.55 8.42 8.58 3n0lB1 LYS 163 HA 0.01 0.22 0.67 -0.75 4.32 4.46 3n0lB1 LYS 163 HB2 0.02 0.01 0.15 -0.04 1.87 2.01 3n0lB1 LYS 163 HB3 0.05 0.00 0.15 -0.04 1.79 1.96 3n0lB1 LYS 163 HG2 0.01 -0.03 0.17 -0.04 1.46 1.57 3n0lB1 LYS 163 HG3 0.03 -0.08 0.13 -0.04 1.46 1.49 3n0lB1 LYS 163 HD2 0.01 -0.01 0.09 -0.04 1.69 1.74 3n0lB1 LYS 163 HD3 0.00 0.15 -0.01 -0.04 1.68 1.78 3n0lB1 LYS 163 HE2 0.01 0.07 0.04 -0.04 2.99 3.07 3n0lB1 LYS 163 HE3 0.01 -0.07 0.06 -0.04 2.99 2.95 3n0lB1 LEU 164 H 0.03 0.25 0.07 -0.55 8.37 8.16 3n0lB1 LEU 164 HA 0.14 0.20 0.91 -0.75 4.35 4.85 3n0lB1 LEU 164 HB2 0.09 0.07 -0.22 -0.04 1.64 1.54 3n0lB1 LEU 164 HB3 0.01 -0.03 -0.00 -0.04 1.64 1.58 3n0lB1 LEU 164 HG 0.18 -0.03 -0.54 -0.04 1.64 1.21 3n0lB1 LEU 164 HD13 0.20 0.03 -0.20 -0.04 0.93 0.93 3n0lB1 LEU 164 HD23 0.21 -0.01 -0.19 -0.04 0.89 0.85 3n0lB1 ILE 165 H 0.15 0.78 0.28 -0.55 8.25 8.91 3n0lB1 ILE 165 HA 0.10 0.22 1.09 -0.75 4.18 4.84 3n0lB1 ILE 165 HB 0.15 -0.01 0.12 -0.04 1.89 2.12 3n0lB1 ILE 165 HG12 0.11 0.00 -0.06 -0.04 1.49 1.50 3n0lB1 ILE 165 HG13 0.10 0.02 -0.27 -0.04 1.21 1.03 3n0lB1 ILE 165 HG23 0.15 -0.02 -0.14 -0.04 0.93 0.89 3n0lB1 ILE 165 HD13 0.13 -0.01 -0.15 -0.04 0.88 0.80 3n0lB1 VAL 166 H 0.08 0.79 0.38 -0.55 8.24 8.93 3n0lB1 VAL 166 HA -0.01 0.31 1.12 -0.75 4.13 4.79 3n0lB1 VAL 166 HB -0.00 -0.06 0.07 -0.04 2.12 2.08 3n0lB1 VAL 166 HG13 -0.29 -0.00 -0.05 -0.04 0.97 0.59 3n0lB1 VAL 166 HG23 0.28 0.00 -0.22 -0.04 0.95 0.97 3n0lB1 CYS 167 H -0.21 0.53 0.43 -0.55 8.50 8.70 3n0lB1 CYS 167 HA -0.19 0.20 0.76 -0.75 4.58 4.60 3n0lB1 CYS 167 HB2 -0.53 -0.12 0.07 -0.04 2.97 2.35 3n0lB1 CYS 167 HB3 -1.43 0.06 -0.08 -0.04 2.97 1.48 3n0lB1 GLY 168 H -0.07 0.07 0.06 -0.55 8.43 7.94 3n0lB1 GLY 168 HA2 0.04 -0.02 0.43 -0.51 4.01 3.95 3n0lB1 GLY 168 HA3 -0.02 0.38 0.90 -0.51 4.01 4.76 3n0lB1 ALA 169 H 0.05 0.30 0.20 -0.55 8.40 8.40 3n0lB1 ALA 169 HA -0.04 0.15 0.60 -0.75 4.34 4.30 3n0lB1 ALA 169 HB3 -0.03 0.02 -0.10 -0.04 1.41 1.26 3n0lB1 SER 170 H -0.15 0.16 0.13 -0.55 8.46 8.05 3n0lB1 SER 170 HA -1.27 0.14 0.42 -0.75 4.49 3.03 3n0lB1 SER 170 HB2 -0.26 0.07 0.03 -0.04 3.95 3.75 3n0lB1 SER 170 HB3 -0.28 -0.01 0.05 -0.04 3.93 3.65 3n0lB1 ALA 171 H -0.07 -0.02 -0.13 -0.55 8.40 7.63 3n0lB1 ALA 171 HA -0.07 0.32 0.83 -0.75 4.34 4.66 3n0lB1 ALA 171 HB3 -0.05 0.01 0.01 -0.04 1.41 1.34 3n0lB1 TYR 172 H 0.08 0.16 -0.35 -0.55 8.29 7.63 3n0lB1 TYR 172 HA -0.03 0.17 0.82 -0.75 4.56 4.76 3n0lB1 TYR 172 HB2 -0.01 -0.09 -0.06 -0.04 3.06 2.86 3n0lB1 TYR 172 HB3 0.01 0.05 0.03 -0.04 2.98 3.03 3n0lB1 TYR 172 HD2 0.03 0.08 -0.07 -0.04 7.15 7.15 3n0lB1 TYR 172 HE2 0.03 0.13 -0.15 -0.04 6.85 6.82 3n0lB1 ALA 173 H -0.39 0.22 0.13 -0.55 8.40 7.81 3n0lB1 ALA 173 HA -0.16 0.11 0.40 -0.75 4.34 3.93 3n0lB1 ALA 173 HB3 -0.17 0.04 0.13 -0.04 1.41 1.37 3n0lB1 ARG 174 H -0.94 0.04 -0.23 -0.55 8.46 6.78 3n0lB1 ARG 174 HA -0.13 0.16 0.99 -0.75 4.34 4.61 3n0lB1 ARG 174 HB2 -0.44 -0.05 -0.01 -0.04 1.90 1.35 3n0lB1 ARG 174 HB3 -0.09 -0.00 0.07 -0.04 1.80 1.74 3n0lB1 ARG 174 HG2 -0.31 -0.05 -0.26 -0.04 1.67 1.01 3n0lB1 ARG 174 HG3 -0.15 0.02 -0.08 -0.04 1.67 1.41 3n0lB1 ARG 174 HD2 -0.08 -0.03 -0.08 -0.04 3.22 2.99 3n0lB1 ARG 174 HD3 -0.12 0.01 -0.18 -0.04 3.22 2.90 3n0lB1 VAL 175 H -0.01 0.15 0.11 -0.55 8.24 7.93 3n0lB1 VAL 175 HA 0.16 0.07 0.39 -0.75 4.13 4.00 3n0lB1 VAL 175 HB -0.06 -0.05 0.09 -0.04 2.12 2.06 3n0lB1 VAL 175 HG13 -0.28 -0.02 -0.24 -0.04 0.97 0.40 3n0lB1 VAL 175 HG23 -0.16 0.03 0.07 -0.04 0.95 0.85 3n0lB1 ILE 176 H 0.35 0.17 0.16 -0.55 8.25 8.39 3n0lB1 ILE 176 HA 0.18 0.07 0.65 -0.75 4.18 4.33 3n0lB1 ILE 176 HB -0.56 0.04 0.10 -0.04 1.89 1.43 3n0lB1 ILE 176 HG12 0.22 0.12 0.06 -0.04 1.49 1.85 3n0lB1 ILE 176 HG13 0.07 -0.04 0.02 -0.04 1.21 1.22 3n0lB1 ILE 176 HG23 -0.08 -0.03 -0.23 -0.04 0.93 0.55 3n0lB1 ILE 176 HD13 0.12 -0.01 -0.05 -0.04 0.88 0.89 3n0lB1 ASP 177 H 0.13 0.17 0.05 -0.55 8.40 8.19 3n0lB1 ASP 177 HA -0.22 0.19 0.52 -0.75 4.63 4.37 3n0lB1 ASP 177 HB2 -0.33 0.13 0.07 -0.04 2.71 2.55 3n0lB1 ASP 177 HB3 -0.87 -0.06 0.21 -0.04 2.70 1.94 3n0lB1 PHE 178 H -0.29 0.49 0.08 -0.55 8.34 8.06 3n0lB1 PHE 178 HA 0.23 0.02 0.24 -0.75 4.62 4.35 3n0lB1 PHE 178 HB2 0.06 0.09 0.03 -0.04 3.15 3.29 3n0lB1 PHE 178 HB3 0.16 0.02 -0.02 -0.04 3.06 3.18 3n0lB1 PHE 178 HD2 0.13 0.04 -0.15 -0.04 7.28 7.25 3n0lB1 PHE 178 HE2 0.18 0.15 -0.18 -0.04 7.38 7.48 3n0lB1 PHE 178 HZ 0.05 -0.03 -0.08 -0.04 7.32 7.23 3n0lB1 ALA 179 H -0.40 0.14 -0.21 -0.55 8.40 7.38 3n0lB1 ALA 179 HA -0.98 0.13 0.39 -0.75 4.34 3.13 3n0lB1 ALA 179 HB3 -0.58 0.03 0.02 -0.04 1.41 0.83 3n0lB1 LYS 180 H -0.33 0.15 -0.24 -0.55 8.42 7.44 3n0lB1 LYS 180 HA -0.19 0.07 0.44 -0.75 4.32 3.88 3n0lB1 LYS 180 HB2 -0.82 0.10 0.11 -0.04 1.87 1.22 3n0lB1 LYS 180 HB3 -0.46 -0.01 -0.02 -0.04 1.79 1.26 3n0lB1 LYS 180 HG2 -0.27 0.03 -0.01 -0.04 1.46 1.17 3n0lB1 LYS 180 HG3 -0.44 -0.01 0.02 -0.04 1.46 0.99 3n0lB1 LYS 180 HD2 -0.97 -0.01 0.02 -0.04 1.69 0.69 3n0lB1 LYS 180 HD3 -0.34 -0.04 -0.02 -0.04 1.68 1.24 3n0lB1 LYS 180 HE2 -0.17 -0.02 -0.01 -0.04 2.99 2.75 3n0lB1 LYS 180 HE3 -0.18 0.03 -0.02 -0.04 2.99 2.78 3n0lB1 PHE 181 H -0.04 0.40 -0.17 -0.55 8.34 7.98 3n0lB1 PHE 181 HA 0.03 0.02 0.40 -0.75 4.62 4.32 3n0lB1 PHE 181 HB2 0.11 0.08 0.04 -0.04 3.15 3.34 3n0lB1 PHE 181 HB3 0.10 0.04 -0.13 -0.04 3.06 3.03 3n0lB1 PHE 181 HD2 0.01 0.03 -0.18 -0.04 7.28 7.10 3n0lB1 PHE 181 HE2 -0.36 -0.03 -0.08 -0.04 7.38 6.87 3n0lB1 PHE 181 HZ -0.29 0.00 -0.06 -0.04 7.32 6.93 3n0lB1 ARG 182 H 0.13 0.50 -0.26 -0.55 8.46 8.27 3n0lB1 ARG 182 HA 0.18 0.08 0.45 -0.75 4.34 4.29 3n0lB1 ARG 182 HB2 0.25 0.05 0.07 -0.04 1.90 2.22 3n0lB1 ARG 182 HB3 0.20 0.02 0.13 -0.04 1.80 2.11 3n0lB1 ARG 182 HG2 0.20 0.03 0.05 -0.04 1.67 1.91 3n0lB1 ARG 182 HG3 0.14 -0.08 -0.16 -0.04 1.67 1.54 3n0lB1 ARG 182 HD2 0.15 -0.13 0.14 -0.04 3.22 3.33 3n0lB1 ARG 182 HD3 0.03 0.29 0.16 -0.04 3.22 3.65 3n0lB1 GLU 183 H 0.02 0.50 -0.09 -0.55 8.60 8.48 3n0lB1 GLU 183 HA 0.04 0.00 0.47 -0.75 4.29 4.05 3n0lB1 GLU 183 HB2 -0.02 0.00 0.12 -0.04 2.09 2.15 3n0lB1 GLU 183 HB3 -0.04 0.00 0.14 -0.04 1.99 2.05 3n0lB1 GLU 183 HG2 0.01 0.00 0.04 -0.04 2.34 2.35 3n0lB1 GLU 183 HG3 -0.02 0.00 -0.01 -0.04 2.34 2.26 3n0lB1 ILE 184 H 0.02 0.56 -0.21 -0.55 8.25 8.07 3n0lB1 ILE 184 HA 0.02 0.02 0.42 -0.75 4.18 3.89 3n0lB1 ILE 184 HB 0.07 0.12 0.12 -0.04 1.89 2.16 3n0lB1 ILE 184 HG12 -0.02 -0.05 0.02 -0.04 1.49 1.41 3n0lB1 ILE 184 HG13 -0.04 0.03 0.04 -0.04 1.21 1.20 3n0lB1 ILE 184 HG23 0.04 0.00 -0.19 -0.04 0.93 0.74 3n0lB1 ILE 184 HD13 -0.10 -0.03 -0.11 -0.04 0.88 0.60 3n0lB1 ALA 185 H 0.12 0.54 -0.12 -0.55 8.40 8.40 3n0lB1 ALA 185 HA 0.09 0.02 0.31 -0.75 4.34 4.01 3n0lB1 ALA 185 HB3 0.16 0.07 -0.07 -0.04 1.41 1.53 3n0lB1 ASP 186 H 0.08 0.49 -0.27 -0.55 8.40 8.16 3n0lB1 ASP 186 HA 0.05 0.05 0.42 -0.75 4.63 4.39 3n0lB1 ASP 186 HB2 0.05 0.08 0.19 -0.04 2.71 2.99 3n0lB1 ASP 186 HB3 0.04 -0.06 0.01 -0.04 2.70 2.65 3n0lB1 GLU 187 H 0.03 0.38 -0.21 -0.55 8.60 8.26 3n0lB1 GLU 187 HA 0.01 -0.02 0.40 -0.75 4.29 3.93 3n0lB1 GLU 187 HB2 0.02 0.18 0.15 -0.04 2.09 2.40 3n0lB1 GLU 187 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 3n0lB1 GLU 187 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 3n0lB1 GLU 187 HG3 0.01 0.22 0.08 -0.04 2.34 2.61 3n0lB1 ILE 188 H 0.02 0.28 -0.38 -0.55 8.25 7.63 3n0lB1 ILE 188 HA 0.01 0.17 0.82 -0.75 4.18 4.42 3n0lB1 ILE 188 HB 0.01 0.03 0.09 -0.04 1.89 1.98 3n0lB1 ILE 188 HG12 0.04 0.07 -0.02 -0.04 1.49 1.54 3n0lB1 ILE 188 HG13 0.02 0.03 -0.27 -0.04 1.21 0.94 3n0lB1 ILE 188 HG23 0.02 -0.01 -0.22 -0.04 0.93 0.67 3n0lB1 ILE 188 HD13 0.03 -0.00 -0.11 -0.04 0.88 0.76 3n0lB1 GLY 189 H 0.01 0.23 -0.30 -0.55 8.43 7.83 3n0lB1 GLY 189 HA2 -0.03 -0.04 0.31 -0.51 4.01 3.74 3n0lB1 GLY 189 HA3 -0.04 -0.04 0.35 -0.51 4.01 3.77 3n0lB1 ALA 190 H 0.01 0.47 -0.05 -0.55 8.40 8.28 3n0lB1 ALA 190 HA -0.07 0.26 0.82 -0.75 4.34 4.59 3n0lB1 ALA 190 HB3 0.05 -0.01 -0.21 -0.04 1.41 1.20 3n0lB1 TYR 191 H 0.04 0.53 0.32 -0.55 8.29 8.63 3n0lB1 TYR 191 HA -0.24 0.08 0.77 -0.75 4.56 4.42 3n0lB1 TYR 191 HB2 -0.02 0.02 0.13 -0.04 3.06 3.15 3n0lB1 TYR 191 HB3 -0.03 -0.07 -0.02 -0.04 2.98 2.82 3n0lB1 TYR 191 HD2 -0.42 0.00 0.06 -0.04 7.15 6.76 3n0lB1 TYR 191 HE2 -0.14 0.04 0.05 -0.04 6.85 6.75 3n0lB1 LEU 192 H 0.88 0.14 0.22 -0.55 8.37 9.06 3n0lB1 LEU 192 HA 0.23 0.30 0.99 -0.75 4.35 5.11 3n0lB1 LEU 192 HB2 0.24 0.06 -0.03 -0.04 1.64 1.87 3n0lB1 LEU 192 HB3 0.23 0.01 0.23 -0.04 1.64 2.07 3n0lB1 LEU 192 HG 0.14 -0.09 -0.41 -0.04 1.64 1.24 3n0lB1 LEU 192 HD13 0.09 0.04 -0.16 -0.04 0.93 0.87 3n0lB1 LEU 192 HD23 0.23 -0.01 -0.36 -0.04 0.89 0.72 3n0lB1 PHE 193 H 0.23 0.83 0.32 -0.55 8.34 9.16 3n0lB1 PHE 193 HA 0.00 0.22 0.90 -0.75 4.62 4.99 3n0lB1 PHE 193 HB2 0.02 0.02 -0.14 -0.04 3.15 3.01 3n0lB1 PHE 193 HB3 0.04 0.05 0.08 -0.04 3.06 3.19 3n0lB1 PHE 193 HD2 -0.00 0.12 -0.14 -0.04 7.28 7.22 3n0lB1 PHE 193 HE2 -0.29 -0.03 -0.18 -0.04 7.38 6.83 3n0lB1 PHE 193 HZ -0.20 -0.06 -0.14 -0.04 7.32 6.88 3n0lB1 ALA 194 H 0.10 0.60 0.33 -0.55 8.40 8.89 3n0lB1 ALA 194 HA -0.18 0.15 1.04 -0.75 4.34 4.60 3n0lB1 ALA 194 HB3 -0.20 0.00 0.04 -0.04 1.41 1.21 3n0lB1 ASP 195 H -0.36 0.73 0.28 -0.55 8.40 8.50 3n0lB1 ASP 195 HA -0.24 0.11 0.94 -0.75 4.63 4.69 3n0lB1 ASP 195 HB2 -0.60 0.04 0.02 -0.04 2.71 2.13 3n0lB1 ASP 195 HB3 -0.26 0.12 0.20 -0.04 2.70 2.73 3n0lB1 ILE 196 H -0.08 0.77 0.24 -0.55 8.25 8.63 3n0lB1 ILE 196 HA 0.04 0.14 0.74 -0.75 4.18 4.34 3n0lB1 ILE 196 HB 0.04 -0.06 0.09 -0.04 1.89 1.91 3n0lB1 ILE 196 HG12 -0.11 0.19 0.06 -0.04 1.49 1.59 3n0lB1 ILE 196 HG13 0.00 -0.08 -0.07 -0.04 1.21 1.03 3n0lB1 ILE 196 HG23 -0.03 0.02 -0.16 -0.04 0.93 0.72 3n0lB1 ILE 196 HD13 0.05 0.01 -0.04 -0.04 0.88 0.85 3n0lB1 ALA 197 H -0.02 0.18 -0.33 -0.55 8.40 7.68 3n0lB1 ALA 197 HA -0.03 -0.01 0.46 -0.75 4.34 4.01 3n0lB1 ALA 197 HB3 -0.14 0.03 0.05 -0.04 1.41 1.31 3n0lB1 HIS 198 H 0.11 0.10 -0.29 -0.55 8.41 7.78 3n0lB1 HIS 198 HA 0.00 0.15 0.42 -0.75 4.63 4.45 3n0lB1 HIS 198 HB2 0.08 0.01 0.02 -0.04 3.26 3.33 3n0lB1 HIS 198 HB3 0.16 0.11 0.07 -0.04 3.20 3.49 3n0lB1 HIS 198 HD2 0.10 0.10 -0.02 -0.04 6.97 7.11 3n0lB1 HIS 198 HE1 0.03 -0.01 -0.11 -0.04 7.75 7.61 3n0lB1 ILE 199 H 0.04 0.28 -0.27 -0.55 8.25 7.76 3n0lB1 ILE 199 HA -0.09 0.28 1.00 -0.75 4.18 4.61 3n0lB1 ILE 199 HB -0.12 0.00 0.13 -0.04 1.89 1.87 3n0lB1 ILE 199 HG12 0.02 -0.13 -0.01 -0.04 1.49 1.33 3n0lB1 ILE 199 HG13 -0.03 0.09 -0.14 -0.04 1.21 1.08 3n0lB1 ILE 199 HG23 0.11 -0.01 -0.16 -0.04 0.93 0.84 3n0lB1 ILE 199 HD13 -0.48 0.01 -0.03 -0.04 0.88 0.34 3n0lB1 ALA 200 H 0.05 0.31 -0.02 -0.55 8.40 8.18 3n0lB1 ALA 200 HA 0.15 0.03 0.30 -0.75 4.34 4.07 3n0lB1 ALA 200 HB3 0.18 0.02 0.01 -0.04 1.41 1.58 3n0lB1 GLY 201 H 0.15 0.04 -0.37 -0.55 8.43 7.70 3n0lB1 GLY 201 HA2 0.40 0.11 0.25 -0.51 4.01 4.25 3n0lB1 GLY 201 HA3 0.53 0.29 0.09 -0.51 4.01 4.41 3n0lB1 LEU 202 H 0.12 0.10 -0.32 -0.55 8.37 7.73 3n0lB1 LEU 202 HA 0.10 0.11 0.56 -0.75 4.35 4.37 3n0lB1 LEU 202 HB2 0.12 0.08 0.03 -0.04 1.64 1.83 3n0lB1 LEU 202 HB3 0.14 0.05 -0.26 -0.04 1.64 1.52 3n0lB1 LEU 202 HG 0.01 -0.07 0.02 -0.04 1.64 1.56 3n0lB1 LEU 202 HD13 0.14 0.01 0.02 -0.04 0.93 1.05 3n0lB1 LEU 202 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.78 3n0lB1 VAL 203 H 0.14 0.43 -0.09 -0.55 8.24 8.17 3n0lB1 VAL 203 HA 0.21 0.18 0.39 -0.75 4.13 4.15 3n0lB1 VAL 203 HB 0.17 0.04 0.14 -0.04 2.12 2.42 3n0lB1 VAL 203 HG13 0.18 -0.00 -0.14 -0.04 0.97 0.97 3n0lB1 VAL 203 HG23 0.16 0.04 -0.09 -0.04 0.95 1.02 3n0lB1 VAL 204 H 0.07 0.54 -0.13 -0.55 8.24 8.18 3n0lB1 VAL 204 HA -0.10 0.12 0.33 -0.75 4.13 3.72 3n0lB1 VAL 204 HB -0.33 0.10 0.09 -0.04 2.12 1.93 3n0lB1 VAL 204 HG13 -0.77 0.01 -0.07 -0.04 0.97 0.10 3n0lB1 VAL 204 HG23 -0.12 0.01 -0.06 -0.04 0.95 0.73 3n0lB1 ALA 205 H 0.19 0.18 -0.61 -0.55 8.40 7.62 3n0lB1 ALA 205 HA 0.17 0.17 0.76 -0.75 4.34 4.68 3n0lB1 ALA 205 HB3 0.16 -0.01 0.09 -0.04 1.41 1.60 3n0lB1 GLY 206 H 0.10 0.51 -0.25 -0.55 8.43 8.25 3n0lB1 GLY 206 HA2 0.09 0.04 0.33 -0.51 4.01 3.96 3n0lB1 GLY 206 HA3 0.06 0.05 0.56 -0.51 4.01 4.17 3n0lB1 GLU 207 H 0.10 0.57 -0.07 -0.55 8.60 8.65 3n0lB1 GLU 207 HA 0.04 0.14 0.70 -0.75 4.29 4.42 3n0lB1 GLU 207 HB2 0.05 -0.03 0.03 -0.04 2.09 2.11 3n0lB1 GLU 207 HB3 0.03 -0.03 0.11 -0.04 1.99 2.05 3n0lB1 GLU 207 HG2 0.01 0.10 -0.26 -0.04 2.34 2.15 3n0lB1 GLU 207 HG3 -0.05 -0.07 -0.28 -0.04 2.34 1.91 3n0lB1 HIS 208 H 0.18 0.35 -0.26 -0.55 8.41 8.13 3n0lB1 HIS 208 HA 0.08 0.10 0.31 -0.75 4.63 4.37 3n0lB1 HIS 208 HB2 0.11 0.05 -0.10 -0.04 3.26 3.27 3n0lB1 HIS 208 HB3 0.15 -0.07 -0.16 -0.04 3.20 3.08 3n0lB1 HIS 208 HD2 0.10 0.04 -0.03 -0.04 6.97 7.04 3n0lB1 HIS 208 HE1 -0.04 -0.01 0.04 -0.04 7.75 7.70 3n0lB1 PRO 209 HA 0.15 0.08 0.47 -0.51 4.44 4.63 3n0lB1 PRO 209 HB2 0.24 -0.03 -0.00 -0.04 2.28 2.45 3n0lB1 PRO 209 HB3 0.16 0.03 0.10 -0.04 2.02 2.26 3n0lB1 PRO 209 HG2 -0.12 -0.04 0.04 -0.04 2.03 1.88 3n0lB1 PRO 209 HG3 -0.02 0.08 0.04 -0.04 2.03 2.09 3n0lB1 PRO 209 HD2 -0.95 0.01 0.16 -0.04 3.68 2.86 3n0lB1 PRO 209 HD3 -0.23 0.18 0.07 -0.04 3.65 3.63 3n0lB1 SER 210 H 0.20 0.11 0.20 -0.55 8.46 8.42 3n0lB1 SER 210 HA 0.17 0.13 0.58 -0.75 4.49 4.62 3n0lB1 SER 210 HB2 0.15 0.11 0.15 -0.04 3.95 4.33 3n0lB1 SER 210 HB3 0.15 0.09 0.17 -0.04 3.93 4.30 3n0lB1 PRO 211 HA -1.28 0.02 0.59 -0.51 4.44 3.26 3n0lB1 PRO 211 HB2 -0.75 -0.02 -0.02 -0.04 2.28 1.44 3n0lB1 PRO 211 HB3 -1.44 -0.03 0.05 -0.04 2.02 0.56 3n0lB1 PRO 211 HG2 -0.70 0.08 0.00 -0.04 2.03 1.37 3n0lB1 PRO 211 HG3 -0.42 0.01 0.02 -0.04 2.03 1.60 3n0lB1 PRO 211 HD2 -0.05 0.17 0.22 -0.04 3.68 3.98 3n0lB1 PRO 211 HD3 -0.13 0.15 0.15 -0.04 3.65 3.78 3n0lB1 PHE 212 H -0.10 0.17 -0.17 -0.55 8.34 7.69 3n0lB1 PHE 212 HA -0.10 0.08 0.72 -0.75 4.62 4.56 3n0lB1 PHE 212 HB2 -0.02 0.07 0.05 -0.04 3.15 3.21 3n0lB1 PHE 212 HB3 -0.06 0.05 -0.01 -0.04 3.06 2.99 3n0lB1 PHE 212 HD2 -0.02 0.11 -0.03 -0.04 7.28 7.30 3n0lB1 PHE 212 HE2 -0.05 0.02 -0.13 -0.04 7.38 7.18 3n0lB1 PHE 212 HZ -0.07 0.09 -0.05 -0.04 7.32 7.26 3n0lB1 PRO 213 HA 0.13 0.09 0.29 -0.51 4.44 4.44 3n0lB1 PRO 213 HB2 -0.16 0.02 0.10 -0.04 2.28 2.20 3n0lB1 PRO 213 HB3 -0.10 0.04 0.07 -0.04 2.02 2.00 3n0lB1 PRO 213 HG2 -0.74 -0.00 -0.10 -0.04 2.03 1.15 3n0lB1 PRO 213 HG3 -0.26 0.02 0.03 -0.04 2.03 1.79 3n0lB1 PRO 213 HD2 -0.56 0.06 0.21 -0.04 3.68 3.34 3n0lB1 PRO 213 HD3 -0.13 0.13 0.16 -0.04 3.65 3.77 3n0lB1 TYR 214 H -0.07 0.25 -0.10 -0.55 8.29 7.82 3n0lB1 TYR 214 HA 0.01 0.07 0.30 -0.75 4.56 4.18 3n0lB1 TYR 214 HB2 0.08 0.08 -0.04 -0.04 3.06 3.14 3n0lB1 TYR 214 HB3 0.11 -0.00 -0.14 -0.04 2.98 2.91 3n0lB1 TYR 214 HD2 0.09 0.10 -0.16 -0.04 7.15 7.15 3n0lB1 TYR 214 HE2 0.07 0.05 -0.06 -0.04 6.85 6.87 3n0lB1 ALA 215 H -0.05 0.53 0.06 -0.55 8.40 8.40 3n0lB1 ALA 215 HA 0.05 0.06 0.60 -0.75 4.34 4.29 3n0lB1 ALA 215 HB3 -0.19 -0.00 -0.07 -0.04 1.41 1.12 3n0lB1 HIS 216 H 0.19 0.39 0.36 -0.55 8.41 8.80 3n0lB1 HIS 216 HA 0.15 0.08 0.57 -0.75 4.63 4.67 3n0lB1 HIS 216 HB2 0.15 0.04 0.18 -0.04 3.26 3.60 3n0lB1 HIS 216 HB3 0.14 -0.06 0.08 -0.04 3.20 3.32 3n0lB1 HIS 216 HD2 0.15 -0.06 0.05 -0.04 6.97 7.07 3n0lB1 HIS 216 HE1 0.09 0.15 0.10 -0.04 7.75 8.05 3n0lB1 VAL 217 H 0.16 0.34 0.16 -0.55 8.24 8.35 3n0lB1 VAL 217 HA 0.10 0.18 0.80 -0.75 4.13 4.45 3n0lB1 VAL 217 HB -0.14 -0.04 -0.02 -0.04 2.12 1.87 3n0lB1 VAL 217 HG13 -0.16 0.01 -0.10 -0.04 0.97 0.68 3n0lB1 VAL 217 HG23 -0.10 0.00 -0.22 -0.04 0.95 0.60 3n0lB1 VAL 218 H 0.01 0.32 0.22 -0.55 8.24 8.24 3n0lB1 VAL 218 HA -0.01 0.22 1.09 -0.75 4.13 4.68 3n0lB1 VAL 218 HB -0.28 0.04 0.06 -0.04 2.12 1.90 3n0lB1 VAL 218 HG13 -0.31 0.00 -0.10 -0.04 0.97 0.52 3n0lB1 VAL 218 HG23 -0.91 -0.02 -0.25 -0.04 0.95 -0.27 3n0lB1 SER 219 H 0.06 0.52 0.41 -0.55 8.46 8.91 3n0lB1 SER 219 HA -0.01 0.35 1.10 -0.75 4.49 5.17 3n0lB1 SER 219 HB2 0.08 0.04 0.13 -0.04 3.95 4.17 3n0lB1 SER 219 HB3 0.31 0.02 -0.08 -0.04 3.93 4.13 3n0lB1 SER 220 H -0.02 0.65 0.39 -0.55 8.46 8.93 3n0lB1 SER 220 HA -0.02 -0.14 0.46 -0.75 4.49 4.04 3n0lB1 SER 220 HB2 -0.05 0.07 -0.25 -0.04 3.95 3.68 3n0lB1 SER 220 HB3 0.00 0.06 -0.17 -0.04 3.93 3.79 3n0lB1 THR 221 H -0.01 0.06 0.24 -0.55 8.28 8.03 3n0lB1 THR 221 HA 0.03 0.34 1.11 -0.75 4.39 5.12 3n0lB1 THR 221 HB 0.03 -0.02 0.28 -0.04 4.32 4.57 3n0lB1 THR 221 HG23 -0.01 -0.02 0.03 -0.04 1.22 1.18 3n0lB1 THR 222 H 0.06 0.39 0.19 -0.55 8.28 8.37 3n0lB1 THR 222 HA 0.12 0.18 0.67 -0.75 4.39 4.60 3n0lB1 THR 222 HB -0.01 0.01 -0.02 -0.04 4.32 4.26 3n0lB1 THR 222 HG23 0.17 -0.00 -0.32 -0.04 1.22 1.03 3n0lB1 HIS 223 H 0.12 -0.12 -0.05 -0.55 8.41 7.82 3n0lB1 HIS 223 HA 0.03 0.35 0.68 -0.75 4.63 4.93 3n0lB1 HIS 223 HB2 0.01 0.06 -0.62 -0.04 3.26 2.67 3n0lB1 HIS 223 HB3 0.01 -0.17 0.01 -0.04 3.20 3.01 3n0lB1 HIS 223 HD2 0.00 -0.01 -0.12 -0.04 6.97 6.79 3n0lB1 HIS 223 HE1 0.07 -0.09 -0.14 -0.04 7.75 7.54 3n0lB1 LYS 224 H 0.06 -0.06 -0.01 -0.55 8.42 7.86 3n0lB1 LYS 224 HA -0.05 0.21 0.08 -0.75 4.32 3.81 3n0lB1 LYS 224 HB2 -0.05 -0.09 0.10 -0.04 1.87 1.80 3n0lB1 LYS 224 HB3 -0.04 0.11 -0.08 -0.04 1.79 1.73 3n0lB1 LYS 224 HG2 0.01 0.41 0.14 -0.04 1.46 1.97 3n0lB1 LYS 224 HG3 -0.01 -0.19 0.09 -0.04 1.46 1.31 3n0lB1 LYS 224 HD2 -0.33 -0.07 -0.19 -0.04 1.69 1.07 3n0lB1 LYS 224 HD3 -0.31 0.05 -0.06 -0.04 1.68 1.32 3n0lB1 LYS 224 HE2 -0.52 -0.08 -0.06 -0.04 2.99 2.29 3n0lB1 LYS 224 HE3 -0.06 0.09 0.00 -0.04 2.99 2.98 3n0lB1 THR 225 H 0.03 -0.13 -0.18 -0.55 8.28 7.44 3n0lB1 THR 225 HA 0.09 0.31 0.69 -0.75 4.39 4.73 3n0lB1 THR 225 HB -0.04 0.14 -0.15 -0.04 4.32 4.23 3n0lB1 THR 225 HG23 0.10 0.03 -0.14 -0.04 1.22 1.17 3n0lB1 LEU 226 H 0.09 -0.13 -0.27 -0.55 8.37 7.52 3n0lB1 LEU 226 HA 0.11 0.19 0.54 -0.75 4.35 4.44 3n0lB1 LEU 226 HB2 0.07 -0.00 -0.06 -0.04 1.64 1.61 3n0lB1 LEU 226 HB3 -0.03 0.07 0.01 -0.04 1.64 1.65 3n0lB1 LEU 226 HG 0.12 -0.23 -0.21 -0.04 1.64 1.28 3n0lB1 LEU 226 HD13 0.24 0.04 -0.10 -0.04 0.93 1.07 3n0lB1 LEU 226 HD23 -0.12 0.05 -0.21 -0.04 0.89 0.57 3n0lB1 ARG 227 H 0.06 0.17 -0.47 -0.55 8.46 7.67 3n0lB1 ARG 227 HA -0.07 0.12 0.15 -0.75 4.34 3.78 3n0lB1 ARG 227 HB2 0.41 0.05 -0.45 -0.04 1.90 1.87 3n0lB1 ARG 227 HB3 0.15 -0.07 0.20 -0.04 1.80 2.03 3n0lB1 ARG 227 HG2 0.04 0.12 -0.12 -0.04 1.67 1.67 3n0lB1 ARG 227 HG3 0.11 -0.02 -0.17 -0.04 1.67 1.55 3n0lB1 ARG 227 HD2 -0.30 -0.03 -0.03 -0.04 3.22 2.83 3n0lB1 ARG 227 HD3 0.06 -0.04 -0.07 -0.04 3.22 3.13 3n0lB1 GLY 228 H 0.03 0.42 -0.18 -0.55 8.43 8.15 3n0lB1 GLY 228 HA2 -0.01 0.08 0.78 -0.51 4.01 4.35 3n0lB1 GLY 228 HA3 -0.05 -0.01 0.30 -0.51 4.01 3.75 3n0lB1 PRO 229 HA 0.03 0.12 0.45 -0.51 4.44 4.53 3n0lB1 PRO 229 HB2 -0.05 0.08 -0.02 -0.04 2.28 2.26 3n0lB1 PRO 229 HB3 -0.03 0.08 0.05 -0.04 2.02 2.08 3n0lB1 PRO 229 HG2 -0.07 -0.01 -0.24 -0.04 2.03 1.66 3n0lB1 PRO 229 HG3 -0.10 0.06 -0.12 -0.04 2.03 1.82 3n0lB1 PRO 229 HD2 -0.12 0.05 0.03 -0.04 3.68 3.60 3n0lB1 PRO 229 HD3 -0.09 0.22 -0.07 -0.04 3.65 3.66 3n0lB1 ARG 230 H -0.06 0.15 0.10 -0.55 8.46 8.11 3n0lB1 ARG 230 HA 0.04 -0.08 0.61 -0.75 4.34 4.14 3n0lB1 ARG 230 HB2 -0.05 0.05 0.16 -0.04 1.90 2.01 3n0lB1 ARG 230 HB3 -0.03 -0.04 0.03 -0.04 1.80 1.73 3n0lB1 ARG 230 HG2 -0.15 -0.04 0.03 -0.04 1.67 1.46 3n0lB1 ARG 230 HG3 -0.24 0.08 0.05 -0.04 1.67 1.52 3n0lB1 ARG 230 HD2 -0.11 0.07 0.01 -0.04 3.22 3.15 3n0lB1 ARG 230 HD3 -0.05 0.01 0.03 -0.04 3.22 3.16 3n0lB1 GLY 231 H 0.03 0.04 0.27 -0.55 8.43 8.22 3n0lB1 GLY 231 HA2 0.00 0.17 0.06 -0.51 4.01 3.73 3n0lB1 GLY 231 HA3 -0.01 0.25 0.32 -0.51 4.01 4.06 3n0lB1 GLY 232 H 0.02 0.69 -0.02 -0.55 8.43 8.57 3n0lB1 GLY 232 HA2 0.03 0.16 0.98 -0.51 4.01 4.67 3n0lB1 GLY 232 HA3 0.02 -0.01 0.08 -0.51 4.01 3.60 3n0lB1 ILE 233 H 0.03 0.54 0.37 -0.55 8.25 8.63 3n0lB1 ILE 233 HA 0.05 0.29 0.68 -0.75 4.18 4.44 3n0lB1 ILE 233 HB 0.04 0.04 0.02 -0.04 1.89 1.95 3n0lB1 ILE 233 HG12 0.09 -0.05 -0.29 -0.04 1.49 1.19 3n0lB1 ILE 233 HG13 -0.05 -0.10 -0.16 -0.04 1.21 0.86 3n0lB1 ILE 233 HG23 0.25 -0.01 -0.23 -0.04 0.93 0.89 3n0lB1 ILE 233 HD13 0.20 0.02 -0.21 -0.04 0.88 0.84 3n0lB1 ILE 234 H 0.00 0.56 0.26 -0.55 8.25 8.52 3n0lB1 ILE 234 HA -0.04 0.29 0.89 -0.75 4.18 4.56 3n0lB1 ILE 234 HB -0.03 -0.04 0.10 -0.04 1.89 1.87 3n0lB1 ILE 234 HG12 -0.05 0.02 -0.08 -0.04 1.49 1.35 3n0lB1 ILE 234 HG13 -0.01 -0.14 -0.41 -0.04 1.21 0.61 3n0lB1 ILE 234 HG23 -0.08 0.02 -0.01 -0.04 0.93 0.82 3n0lB1 ILE 234 HD13 -0.06 0.01 -0.05 -0.04 0.88 0.73 3n0lB1 THR 236 HA 0.32 0.01 0.28 -0.75 4.39 4.25 3n0lB1 THR 236 HB 0.06 -0.04 0.10 -0.04 4.32 4.39 3n0lB1 THR 236 HG23 0.04 -0.01 -0.23 -0.04 1.22 0.97 3n0lB1 ASN 237 H 0.10 0.23 0.19 -0.55 8.53 8.50 3n0lB1 ASN 237 HA 0.06 0.12 1.07 -0.75 4.76 5.25 3n0lB1 ASN 237 HB2 -0.07 0.06 0.12 -0.04 2.88 2.94 3n0lB1 ASN 237 HB3 -0.06 -0.02 0.18 -0.04 2.79 2.85 3n0lB1 ASN 237 HD21 -0.82 0.14 0.02 -0.04 7.03 6.33 3n0lB1 ASN 237 HD22 -0.38 -0.00 0.02 -0.04 7.74 7.35 3n0lB1 ASP 238 H 0.10 0.16 0.03 -0.55 8.40 8.14 3n0lB1 ASP 238 HA 0.07 0.16 0.73 -0.75 4.63 4.84 3n0lB1 ASP 238 HB2 0.09 0.12 0.11 -0.04 2.71 2.99 3n0lB1 ASP 238 HB3 0.02 0.01 0.20 -0.04 2.70 2.89 3n0lB1 GLU 239 H -0.02 0.24 0.18 -0.55 8.60 8.45 3n0lB1 GLU 239 HA -1.20 0.13 0.22 -0.75 4.29 2.69 3n0lB1 GLU 239 HB2 0.06 0.09 0.10 -0.04 2.09 2.30 3n0lB1 GLU 239 HB3 -0.07 -0.02 0.09 -0.04 1.99 1.95 3n0lB1 GLU 239 HG2 -0.19 -0.02 -0.13 -0.04 2.34 1.96 3n0lB1 GLU 239 HG3 -0.34 0.04 0.03 -0.04 2.34 2.03 3n0lB1 GLU 240 H -0.10 0.09 -0.09 -0.55 8.60 7.95 3n0lB1 GLU 240 HA -0.12 0.12 0.49 -0.75 4.29 4.03 3n0lB1 GLU 240 HB2 -0.04 -0.03 0.07 -0.04 2.09 2.05 3n0lB1 GLU 240 HB3 -0.05 0.10 -0.01 -0.04 1.99 1.99 3n0lB1 GLU 240 HG2 -0.04 -0.07 0.05 -0.04 2.34 2.24 3n0lB1 GLU 240 HG3 -0.02 0.06 0.03 -0.04 2.34 2.36 3n0lB1 LEU 241 H -0.10 0.04 -0.26 -0.55 8.37 7.50 3n0lB1 LEU 241 HA -0.12 0.14 0.41 -0.75 4.35 4.02 3n0lB1 LEU 241 HB2 -0.08 0.05 0.08 -0.04 1.64 1.66 3n0lB1 LEU 241 HB3 -0.13 0.03 -0.02 -0.04 1.64 1.48 3n0lB1 LEU 241 HG -0.00 -0.12 0.03 -0.04 1.64 1.51 3n0lB1 LEU 241 HD13 0.02 0.02 -0.01 -0.04 0.93 0.92 3n0lB1 LEU 241 HD23 -0.11 0.02 -0.05 -0.04 0.89 0.71 3n0lB1 ALA 242 H -0.32 0.49 -0.22 -0.55 8.40 7.80 3n0lB1 ALA 242 HA -0.19 0.03 0.31 -0.75 4.34 3.74 3n0lB1 ALA 242 HB3 -0.64 0.04 -0.02 -0.04 1.41 0.75 3n0lB1 LYS 243 H -0.24 0.47 -0.20 -0.55 8.42 7.89 3n0lB1 LYS 243 HA -0.16 0.01 0.42 -0.75 4.32 3.84 3n0lB1 LYS 243 HB2 -0.12 0.15 0.16 -0.04 1.87 2.02 3n0lB1 LYS 243 HB3 -0.09 -0.03 0.02 -0.04 1.79 1.64 3n0lB1 LYS 243 HG2 -0.12 -0.04 0.04 -0.04 1.46 1.29 3n0lB1 LYS 243 HG3 -0.19 0.19 0.10 -0.04 1.46 1.53 3n0lB1 LYS 243 HD2 -0.08 -0.02 0.01 -0.04 1.69 1.57 3n0lB1 LYS 243 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.57 3n0lB1 LYS 243 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.86 3n0lB1 LYS 243 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.88 3n0lB1 LYS 244 H -0.13 0.39 -0.25 -0.55 8.42 7.88 3n0lB1 LYS 244 HA -0.07 0.03 0.47 -0.75 4.32 3.99 3n0lB1 LYS 244 HB2 -0.11 0.04 0.17 -0.04 1.87 1.93 3n0lB1 LYS 244 HB3 -0.09 0.10 0.07 -0.04 1.79 1.83 3n0lB1 LYS 244 HG2 -0.06 -0.04 0.04 -0.04 1.46 1.35 3n0lB1 LYS 244 HG3 -0.07 0.03 0.05 -0.04 1.46 1.43 3n0lB1 LYS 244 HD2 -0.08 -0.09 -0.03 -0.04 1.69 1.45 3n0lB1 LYS 244 HD3 -0.07 0.30 0.07 -0.04 1.68 1.94 3n0lB1 LYS 244 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.90 3n0lB1 LYS 244 HE3 -0.04 -0.09 -0.03 -0.04 2.99 2.80 3n0lB1 ILE 245 H -0.12 0.62 -0.10 -0.55 8.25 8.10 3n0lB1 ILE 245 HA -0.09 0.07 0.43 -0.75 4.18 3.84 3n0lB1 ILE 245 HB -0.11 0.12 0.11 -0.04 1.89 1.96 3n0lB1 ILE 245 HG12 -0.16 -0.06 -0.08 -0.04 1.49 1.14 3n0lB1 ILE 245 HG13 -0.15 0.07 -0.02 -0.04 1.21 1.06 3n0lB1 ILE 245 HG23 -0.06 -0.03 -0.21 -0.04 0.93 0.58 3n0lB1 ILE 245 HD13 -0.11 -0.03 -0.20 -0.04 0.88 0.49 3n0lB1 ASN 246 H -0.13 0.61 -0.16 -0.55 8.53 8.30 3n0lB1 ASN 246 HA -0.03 -0.06 0.38 -0.75 4.76 4.30 3n0lB1 ASN 246 HB2 -0.22 0.10 0.16 -0.04 2.88 2.89 3n0lB1 ASN 246 HB3 -0.59 -0.04 0.03 -0.04 2.79 2.15 3n0lB1 ASN 246 HD21 -0.24 -0.04 -0.06 -0.04 7.03 6.64 3n0lB1 ASN 246 HD22 -0.31 -0.02 -0.04 -0.04 7.74 7.32 3n0lB1 SER 247 H -0.04 0.46 -0.20 -0.55 8.46 8.14 3n0lB1 SER 247 HA 0.06 0.24 0.42 -0.75 4.49 4.45 3n0lB1 SER 247 HB2 -0.03 0.10 0.08 -0.04 3.95 4.06 3n0lB1 SER 247 HB3 -0.02 -0.07 -0.01 -0.04 3.93 3.79 3n0lB1 ALA 248 H -0.02 0.49 -0.26 -0.55 8.40 8.07 3n0lB1 ALA 248 HA -0.01 0.02 0.43 -0.75 4.34 4.02 3n0lB1 ALA 248 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 3n0lB1 ILE 249 H 0.05 0.57 -0.17 -0.55 8.25 8.16 3n0lB1 ILE 249 HA 0.05 -0.01 0.51 -0.75 4.18 3.98 3n0lB1 ILE 249 HB 0.18 0.15 0.12 -0.04 1.89 2.30 3n0lB1 ILE 249 HG12 0.02 0.14 0.01 -0.04 1.49 1.61 3n0lB1 ILE 249 HG13 0.05 -0.09 -0.06 -0.04 1.21 1.08 3n0lB1 ILE 249 HG23 0.10 -0.04 -0.24 -0.04 0.93 0.71 3n0lB1 ILE 249 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.74 3n0lB1 PHE 250 H 0.22 0.69 -0.05 -0.55 8.34 8.65 3n0lB1 PHE 250 HA -0.04 0.14 0.66 -0.75 4.62 4.63 3n0lB1 PHE 250 HB2 -0.16 0.07 -0.11 -0.04 3.15 2.92 3n0lB1 PHE 250 HB3 -0.17 -0.02 0.06 -0.04 3.06 2.90 3n0lB1 PHE 250 HD2 -0.15 0.17 -0.07 -0.04 7.28 7.18 3n0lB1 PHE 250 HE2 -0.46 -0.04 -0.04 -0.04 7.38 6.80 3n0lB1 PHE 250 HZ -1.09 -0.04 -0.07 -0.04 7.32 6.08 3n0lB1 PRO 251 HA -0.83 0.18 0.35 -0.51 4.44 3.63 3n0lB1 PRO 251 HB2 -0.36 0.02 0.09 -0.04 2.28 1.99 3n0lB1 PRO 251 HB3 -1.05 -0.06 0.09 -0.04 2.02 0.96 3n0lB1 PRO 251 HG2 -0.22 0.06 -0.04 -0.04 2.03 1.79 3n0lB1 PRO 251 HG3 -0.27 -0.05 0.06 -0.04 2.03 1.74 3n0lB1 PRO 251 HD2 -0.18 0.16 0.24 -0.04 3.68 3.86 3n0lB1 PRO 251 HD3 -0.39 0.03 0.35 -0.04 3.65 3.60 3n0lB1 GLY 252 H -0.10 0.39 -0.25 -0.55 8.43 7.93 3n0lB1 GLY 252 HA2 -0.06 -0.06 0.21 -0.51 4.01 3.59 3n0lB1 GLY 252 HA3 -0.03 0.12 0.36 -0.51 4.01 3.95 3n0lB1 ILE 253 H 0.01 0.17 -0.11 -0.55 8.25 7.78 3n0lB1 ILE 253 HA 0.02 0.12 0.81 -0.75 4.18 4.38 3n0lB1 ILE 253 HB 0.03 0.07 0.11 -0.04 1.89 2.07 3n0lB1 ILE 253 HG12 0.04 -0.05 -0.10 -0.04 1.49 1.34 3n0lB1 ILE 253 HG13 0.02 0.07 -0.34 -0.04 1.21 0.92 3n0lB1 ILE 253 HG23 0.04 -0.05 -0.10 -0.04 0.93 0.78 3n0lB1 ILE 253 HD13 0.03 -0.02 -0.34 -0.04 0.88 0.51 3n0lB1 GLN 254 H 0.06 0.40 0.16 -0.55 8.47 8.55 3n0lB1 GLN 254 HA 0.07 0.09 0.87 -0.75 4.36 4.64 3n0lB1 GLN 254 HB2 0.09 0.14 -0.04 -0.04 2.15 2.30 3n0lB1 GLN 254 HB3 0.06 -0.05 -0.02 -0.04 2.02 1.97 3n0lB1 GLN 254 HG2 0.04 0.07 -0.20 -0.04 2.40 2.27 3n0lB1 GLN 254 HG3 0.05 -0.00 -0.24 -0.04 2.39 2.16 3n0lB1 GLN 254 HE21 0.01 0.37 -0.14 -0.04 6.97 7.18 3n0lB1 GLN 254 HE22 0.02 0.13 -0.18 -0.04 7.69 7.62 3n0lB1 GLY 255 H 0.10 0.09 0.02 -0.55 8.43 8.10 3n0lB1 GLY 255 HA2 0.32 0.19 0.82 -0.51 4.01 4.82 3n0lB1 GLY 255 HA3 0.18 -0.06 0.43 -0.51 4.01 4.04 3n0lB1 GLY 256 H 0.26 0.07 0.13 -0.55 8.43 8.35 3n0lB1 GLY 256 HA2 -0.31 0.09 0.41 -0.51 4.01 3.69 3n0lB1 GLY 256 HA3 0.16 -0.05 0.30 -0.51 4.01 3.91 3n0lB1 PRO 257 HA -0.02 0.14 0.53 -0.51 4.44 4.58 3n0lB1 PRO 257 HB2 -0.06 0.01 0.08 -0.04 2.28 2.27 3n0lB1 PRO 257 HB3 -0.09 0.05 0.11 -0.04 2.02 2.04 3n0lB1 PRO 257 HG2 -0.08 -0.05 -0.02 -0.04 2.03 1.84 3n0lB1 PRO 257 HG3 -0.18 0.10 0.06 -0.04 2.03 1.96 3n0lB1 PRO 257 HD2 -0.18 -0.12 -0.03 -0.04 3.68 3.31 3n0lB1 PRO 257 HD3 -0.34 0.22 0.14 -0.04 3.65 3.62 3n0lB1 LEU 258 H -0.04 0.21 0.12 -0.55 8.37 8.13 3n0lB1 LEU 258 HA 0.04 0.26 0.59 -0.75 4.35 4.48 3n0lB1 LEU 258 HB2 -0.15 -0.01 0.17 -0.04 1.64 1.61 3n0lB1 LEU 258 HB3 -0.23 0.01 0.06 -0.04 1.64 1.44 3n0lB1 LEU 258 HG -0.01 -0.02 0.06 -0.04 1.64 1.63 3n0lB1 LEU 258 HD13 -0.01 0.01 0.06 -0.04 0.93 0.95 3n0lB1 LEU 258 HD23 0.07 0.03 -0.06 -0.04 0.89 0.89 3n0lB1 HIS 260 HA -0.00 -0.04 0.32 -0.75 4.63 4.16 3n0lB1 HIS 260 HB2 -0.00 0.24 0.06 -0.04 3.26 3.51 3n0lB1 HIS 260 HB3 0.00 -0.18 0.02 -0.04 3.20 3.00 3n0lB1 HIS 260 HD2 -0.01 0.12 -0.23 -0.04 6.97 6.81 3n0lB1 HIS 260 HE1 -0.00 0.03 -0.00 -0.04 7.75 7.73 3n0lB1 VAL 261 H -0.64 0.23 -1.21 -0.55 8.24 6.06 3n0lB1 VAL 261 HA -0.21 0.11 0.58 -0.75 4.13 3.85 3n0lB1 VAL 261 HB -0.23 0.09 0.14 -0.04 2.12 2.08 3n0lB1 VAL 261 HG13 -0.11 0.01 -0.05 -0.04 0.97 0.78 3n0lB1 VAL 261 HG23 -0.53 -0.01 -0.01 -0.04 0.95 0.36 3n0lB1 ILE 262 H -0.12 0.55 0.25 -0.55 8.25 8.39 3n0lB1 ILE 262 HA -0.06 0.12 0.47 -0.75 4.18 3.95 3n0lB1 ILE 262 HB -0.03 -0.01 -0.06 -0.04 1.89 1.75 3n0lB1 ILE 262 HG12 -0.01 0.20 0.01 -0.04 1.49 1.65 3n0lB1 ILE 262 HG13 -0.05 0.10 0.07 -0.04 1.21 1.28 3n0lB1 ILE 262 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.70 3n0lB1 ILE 262 HD13 -0.02 -0.03 -0.07 -0.04 0.88 0.71 3n0lB1 ALA 263 H -0.03 0.16 -0.33 -0.55 8.40 7.65 3n0lB1 ALA 263 HA -0.02 0.01 0.41 -0.75 4.34 4.00 3n0lB1 ALA 263 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 3n0lB1 ALA 264 H -0.06 0.47 -0.19 -0.55 8.40 8.08 3n0lB1 ALA 264 HA -0.06 0.02 0.52 -0.75 4.34 4.07 3n0lB1 ALA 264 HB3 -0.06 0.05 0.18 -0.04 1.41 1.54 3n0lB1 LYS 265 H -0.16 0.59 -0.17 -0.55 8.42 8.13 3n0lB1 LYS 265 HA -0.43 0.01 0.46 -0.75 4.32 3.60 3n0lB1 LYS 265 HB2 -0.20 0.13 0.18 -0.04 1.87 1.94 3n0lB1 LYS 265 HB3 -0.60 -0.07 -0.03 -0.04 1.79 1.05 3n0lB1 LYS 265 HG2 -0.17 -0.08 -0.09 -0.04 1.46 1.08 3n0lB1 LYS 265 HG3 -0.13 0.21 -0.03 -0.04 1.46 1.46 3n0lB1 LYS 265 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.62 3n0lB1 LYS 265 HD3 0.03 -0.07 -0.06 -0.04 1.68 1.54 3n0lB1 LYS 265 HE2 0.01 -0.18 -0.27 -0.04 2.99 2.51 3n0lB1 LYS 265 HE3 -0.05 -0.02 -0.18 -0.04 2.99 2.71 3n0lB1 ALA 266 H -0.16 0.49 -0.19 -0.55 8.40 7.99 3n0lB1 ALA 266 HA -0.02 0.01 0.40 -0.75 4.34 3.97 3n0lB1 ALA 266 HB3 0.01 0.02 0.06 -0.04 1.41 1.45 3n0lB1 VAL 267 H -0.09 0.53 -0.12 -0.55 8.24 8.01 3n0lB1 VAL 267 HA -0.01 -0.02 0.45 -0.75 4.13 3.80 3n0lB1 VAL 267 HB -0.06 0.14 0.12 -0.04 2.12 2.27 3n0lB1 VAL 267 HG13 -0.03 -0.00 -0.26 -0.04 0.97 0.63 3n0lB1 VAL 267 HG23 -0.02 0.06 -0.00 -0.04 0.95 0.94 3n0lB1 GLY 268 H -0.17 0.64 -0.08 -0.55 8.43 8.28 3n0lB1 GLY 268 HA2 -0.02 0.01 0.42 -0.51 4.01 3.90 3n0lB1 GLY 268 HA3 -0.15 0.07 0.32 -0.51 4.01 3.74 3n0lB1 PHE 269 H -0.33 0.67 -0.13 -0.55 8.34 8.00 3n0lB1 PHE 269 HA -0.17 0.01 0.35 -0.75 4.62 4.06 3n0lB1 PHE 269 HB2 -0.03 0.08 0.06 -0.04 3.15 3.22 3n0lB1 PHE 269 HB3 -0.07 -0.04 -0.13 -0.04 3.06 2.79 3n0lB1 PHE 269 HD2 -0.05 -0.02 -0.06 -0.04 7.28 7.10 3n0lB1 PHE 269 HE2 0.03 -0.05 -0.12 -0.04 7.38 7.20 3n0lB1 PHE 269 HZ 0.05 -0.06 -0.14 -0.04 7.32 7.14 3n0lB1 LYS 270 H 0.07 0.50 -0.27 -0.55 8.42 8.17 3n0lB1 LYS 270 HA 0.05 -0.00 0.45 -0.75 4.32 4.06 3n0lB1 LYS 270 HB2 0.05 0.00 0.12 -0.04 1.87 2.00 3n0lB1 LYS 270 HB3 0.06 0.15 0.14 -0.04 1.79 2.10 3n0lB1 LYS 270 HG2 0.08 -0.02 -0.16 -0.04 1.46 1.32 3n0lB1 LYS 270 HG3 0.05 -0.04 0.04 -0.04 1.46 1.47 3n0lB1 LYS 270 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.66 3n0lB1 LYS 270 HD3 0.04 0.01 -0.02 -0.04 1.68 1.67 3n0lB1 LYS 270 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.96 3n0lB1 LYS 270 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.96 3n0lB1 PHE 271 H 0.16 0.46 -0.14 -0.55 8.34 8.26 3n0lB1 PHE 271 HA 0.03 -0.05 0.53 -0.75 4.62 4.37 3n0lB1 PHE 271 HB2 0.00 -0.05 0.13 -0.04 3.15 3.19 3n0lB1 PHE 271 HB3 -0.06 0.23 0.17 -0.04 3.06 3.36 3n0lB1 PHE 271 HD2 0.11 0.04 0.01 -0.04 7.28 7.39 3n0lB1 PHE 271 HE2 0.14 -0.00 -0.03 -0.04 7.38 7.45 3n0lB1 PHE 271 HZ 0.06 0.03 -0.06 -0.04 7.32 7.31 3n0lB1 ASN 272 H -0.15 0.55 -0.06 -0.55 8.53 8.33 3n0lB1 ASN 272 HA -1.19 -0.01 0.36 -0.75 4.76 3.16 3n0lB1 ASN 272 HB2 -0.33 0.07 0.07 -0.04 2.88 2.65 3n0lB1 ASN 272 HB3 -0.87 -0.05 0.03 -0.04 2.79 1.86 3n0lB1 ASN 272 HD21 -0.92 0.48 0.10 -0.04 7.03 6.65 3n0lB1 ASN 272 HD22 -2.65 -0.08 0.00 -0.04 7.74 4.97 3n0lB1 LEU 273 H -0.11 0.37 -0.48 -0.55 8.37 7.61 3n0lB1 LEU 273 HA -0.11 0.11 0.57 -0.75 4.35 4.17 3n0lB1 LEU 273 HB2 -0.02 0.10 0.12 -0.04 1.64 1.80 3n0lB1 LEU 273 HB3 -0.03 -0.13 0.09 -0.04 1.64 1.53 3n0lB1 LEU 273 HG -0.11 0.09 -0.01 -0.04 1.64 1.58 3n0lB1 LEU 273 HD13 -0.02 -0.04 -0.03 -0.04 0.93 0.80 3n0lB1 LEU 273 HD23 -0.10 -0.01 -0.06 -0.04 0.89 0.68 3n0lB1 SER 274 H -0.08 0.46 -0.38 -0.55 8.46 7.91 3n0lB1 SER 274 HA 0.01 0.07 0.49 -0.75 4.49 4.31 3n0lB1 SER 274 HB2 0.05 -0.17 0.19 -0.04 3.95 3.99 3n0lB1 SER 274 HB3 0.05 0.16 0.18 -0.04 3.93 4.28 3n0lB1 ASP 275 H 0.03 0.12 0.21 -0.55 8.40 8.22 3n0lB1 ASP 275 HA 0.03 0.17 0.50 -0.75 4.63 4.58 3n0lB1 ASP 275 HB2 0.03 -0.04 0.15 -0.04 2.71 2.81 3n0lB1 ASP 275 HB3 0.02 0.01 0.06 -0.04 2.70 2.76 3n0lB1 GLU 276 H 0.03 0.07 -0.09 -0.55 8.60 8.07 3n0lB1 GLU 276 HA 0.03 0.03 0.41 -0.75 4.29 4.01 3n0lB1 GLU 276 HB2 0.04 0.04 0.05 -0.04 2.09 2.17 3n0lB1 GLU 276 HB3 0.13 0.08 0.01 -0.04 1.99 2.16 3n0lB1 GLU 276 HG2 0.17 0.07 0.04 -0.04 2.34 2.58 3n0lB1 GLU 276 HG3 0.09 -0.00 0.06 -0.04 2.34 2.44 3n0lB1 TRP 277 H 0.02 0.32 -0.52 -0.55 7.97 7.24 3n0lB1 TRP 277 HA -0.25 0.02 0.34 -0.75 4.62 3.98 3n0lB1 TRP 277 HB2 -0.43 0.14 0.13 -0.04 3.23 3.04 3n0lB1 TRP 277 HB3 -0.16 0.22 0.08 -0.04 3.23 3.33 3n0lB1 TRP 277 HD1 -0.05 0.04 -0.18 -0.04 7.22 6.98 3n0lB1 TRP 277 HE1 0.01 0.31 0.10 -0.04 10.20 10.57 3n0lB1 TRP 277 HE3 -0.70 -0.02 -0.12 -0.04 7.59 6.71 3n0lB1 TRP 277 HZ2 0.14 -0.07 0.06 -0.04 7.44 7.53 3n0lB1 TRP 277 HZ3 0.07 0.01 -0.11 -0.04 7.13 7.06 3n0lB1 TRP 277 HH2 0.11 0.03 -0.21 -0.04 7.19 7.08 3n0lB1 LYS 278 H 0.08 0.32 -0.11 -0.55 8.42 8.15 3n0lB1 LYS 278 HA -0.05 0.06 0.44 -0.75 4.32 4.01 3n0lB1 LYS 278 HB2 0.02 0.06 0.17 -0.04 1.87 2.07 3n0lB1 LYS 278 HB3 0.00 -0.04 0.07 -0.04 1.79 1.78 3n0lB1 LYS 278 HG2 0.08 0.11 0.15 -0.04 1.46 1.76 3n0lB1 LYS 278 HG3 0.11 0.07 0.11 -0.04 1.46 1.71 3n0lB1 LYS 278 HD2 0.03 -0.07 0.08 -0.04 1.69 1.69 3n0lB1 LYS 278 HD3 0.03 -0.03 0.06 -0.04 1.68 1.70 3n0lB1 LYS 278 HE2 0.04 0.03 0.02 -0.04 2.99 3.03 3n0lB1 LYS 278 HE3 0.02 -0.09 0.03 -0.04 2.99 2.91 3n0lB1 VAL 279 H -0.03 0.30 -0.21 -0.55 8.24 7.75 3n0lB1 VAL 279 HA -0.05 -0.01 0.49 -0.75 4.13 3.81 3n0lB1 VAL 279 HB 0.00 0.15 0.15 -0.04 2.12 2.39 3n0lB1 VAL 279 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 3n0lB1 VAL 279 HG23 0.00 0.01 0.03 -0.04 0.95 0.96 3n0lB1 TYR 280 H -0.08 0.58 -0.08 -0.55 8.29 8.16 3n0lB1 TYR 280 HA -0.18 0.02 0.45 -0.75 4.56 4.10 3n0lB1 TYR 280 HB2 -0.22 -0.00 0.10 -0.04 3.06 2.89 3n0lB1 TYR 280 HB3 -0.80 0.15 0.21 -0.04 2.98 2.51 3n0lB1 TYR 280 HD2 -1.14 0.05 -0.07 -0.04 7.15 5.94 3n0lB1 TYR 280 HE2 -0.17 0.03 -0.13 -0.04 6.85 6.54 3n0lB1 ALA 281 H -0.56 0.70 -0.03 -0.55 8.40 7.96 3n0lB1 ALA 281 HA -0.64 -0.03 0.29 -0.75 4.34 3.21 3n0lB1 ALA 281 HB3 -0.29 0.02 0.07 -0.04 1.41 1.17 3n0lB1 LYS 282 H -0.19 0.66 -0.11 -0.55 8.42 8.23 3n0lB1 LYS 282 HA -0.09 -0.00 0.52 -0.75 4.32 3.99 3n0lB1 LYS 282 HB2 -0.06 0.07 0.14 -0.04 1.87 1.98 3n0lB1 LYS 282 HB3 -0.08 0.11 0.18 -0.04 1.79 1.96 3n0lB1 LYS 282 HG2 -0.05 -0.05 -0.12 -0.04 1.46 1.20 3n0lB1 LYS 282 HG3 -0.04 -0.04 0.07 -0.04 1.46 1.41 3n0lB1 LYS 282 HD2 -0.02 0.03 0.01 -0.04 1.69 1.67 3n0lB1 LYS 282 HD3 -0.03 0.00 0.01 -0.04 1.68 1.62 3n0lB1 LYS 282 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 3n0lB1 LYS 282 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 3n0lB1 GLN 283 H -0.18 0.59 -0.20 -0.55 8.47 8.14 3n0lB1 GLN 283 HA -0.08 -0.09 0.40 -0.75 4.36 3.84 3n0lB1 GLN 283 HB2 -0.06 0.04 0.14 -0.04 2.15 2.23 3n0lB1 GLN 283 HB3 -0.13 0.16 0.14 -0.04 2.02 2.15 3n0lB1 GLN 283 HG2 0.01 0.13 0.02 -0.04 2.40 2.52 3n0lB1 GLN 283 HG3 -0.03 -0.04 -0.01 -0.04 2.39 2.26 3n0lB1 GLN 283 HE21 -0.01 -0.13 0.05 -0.04 6.97 6.85 3n0lB1 GLN 283 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 3n0lB1 VAL 284 H -0.39 0.61 -0.14 -0.55 8.24 7.77 3n0lB1 VAL 284 HA -0.17 0.02 0.42 -0.75 4.13 3.64 3n0lB1 VAL 284 HB -0.32 0.20 0.15 -0.04 2.12 2.10 3n0lB1 VAL 284 HG13 -0.06 -0.04 -0.14 -0.04 0.97 0.68 3n0lB1 VAL 284 HG23 -0.80 0.07 -0.01 -0.04 0.95 0.18 3n0lB1 ARG 285 H -0.12 0.49 -0.16 -0.55 8.46 8.11 3n0lB1 ARG 285 HA -0.02 0.12 0.38 -0.75 4.34 4.07 3n0lB1 ARG 285 HB2 -0.05 0.12 0.19 -0.04 1.90 2.13 3n0lB1 ARG 285 HB3 -0.02 -0.05 -0.02 -0.04 1.80 1.67 3n0lB1 ARG 285 HG2 0.02 -0.08 -0.04 -0.04 1.67 1.54 3n0lB1 ARG 285 HG3 -0.03 0.05 0.04 -0.04 1.67 1.69 3n0lB1 ARG 285 HD2 0.04 0.09 0.12 -0.04 3.22 3.43 3n0lB1 ARG 285 HD3 -0.00 -0.06 0.08 -0.04 3.22 3.19 3n0lB1 THR 286 H -0.06 0.65 -0.02 -0.55 8.28 8.31 3n0lB1 THR 286 HA -0.03 -0.01 0.44 -0.75 4.39 4.04 3n0lB1 THR 286 HB -0.04 0.10 0.15 -0.04 4.32 4.49 3n0lB1 THR 286 HG23 -0.02 -0.03 -0.08 -0.04 1.22 1.05 3n0lB1 ASN 287 H -0.04 0.81 -0.16 -0.55 8.53 8.60 3n0lB1 ASN 287 HA -0.01 -0.03 0.39 -0.75 4.76 4.36 3n0lB1 ASN 287 HB2 -0.03 0.16 0.13 -0.04 2.88 3.10 3n0lB1 ASN 287 HB3 0.00 -0.07 -0.08 -0.04 2.79 2.60 3n0lB1 ASN 287 HD21 0.04 0.44 -0.06 -0.04 7.03 7.41 3n0lB1 ASN 287 HD22 0.01 -0.07 -0.09 -0.04 7.74 7.54 3n0lB1 ALA 288 H -0.03 0.54 -0.24 -0.55 8.40 8.13 3n0lB1 ALA 288 HA -0.02 -0.01 0.37 -0.75 4.34 3.93 3n0lB1 ALA 288 HB3 -0.03 0.04 0.03 -0.04 1.41 1.41 3n0lB1 GLN 289 H -0.02 0.53 -0.24 -0.55 8.47 8.19 3n0lB1 GLN 289 HA -0.02 0.00 0.45 -0.75 4.36 4.04 3n0lB1 GLN 289 HB2 -0.02 0.00 0.19 -0.04 2.15 2.28 3n0lB1 GLN 289 HB3 -0.01 0.00 0.03 -0.04 2.02 2.00 3n0lB1 GLN 289 HG2 -0.02 0.00 0.04 -0.04 2.40 2.38 3n0lB1 GLN 289 HG3 -0.02 0.34 0.04 -0.04 2.39 2.71 3n0lB1 GLN 289 HE21 -0.01 -0.06 -0.00 -0.04 6.97 6.85 3n0lB1 GLN 289 HE22 -0.02 0.04 0.01 -0.04 7.69 7.68 3n0lB1 VAL 290 H -0.01 0.52 -0.17 -0.55 8.24 8.03 3n0lB1 VAL 290 HA -0.01 0.01 0.47 -0.75 4.13 3.85 3n0lB1 VAL 290 HB -0.00 0.14 0.14 -0.04 2.12 2.36 3n0lB1 VAL 290 HG13 -0.01 0.04 -0.04 -0.04 0.97 0.93 3n0lB1 VAL 290 HG23 -0.01 0.03 0.06 -0.04 0.95 0.99 3n0lB1 LEU 291 H -0.01 0.58 -0.15 -0.55 8.37 8.25 3n0lB1 LEU 291 HA 0.00 -0.02 0.35 -0.75 4.35 3.92 3n0lB1 LEU 291 HB2 -0.00 0.07 0.01 -0.04 1.64 1.68 3n0lB1 LEU 291 HB3 -0.02 0.14 0.09 -0.04 1.64 1.81 3n0lB1 LEU 291 HG -0.02 -0.02 -0.32 -0.04 1.64 1.24 3n0lB1 LEU 291 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.77 3n0lB1 LEU 291 HD23 -0.02 -0.01 -0.21 -0.04 0.89 0.61 3n0lB1 ALA 292 H -0.01 0.59 -0.23 -0.55 8.40 8.20 3n0lB1 ALA 292 HA -0.01 -0.02 0.31 -0.75 4.34 3.87 3n0lB1 ALA 292 HB3 -0.02 -0.00 0.04 -0.04 1.41 1.39 3n0lB1 ASN 293 H -0.00 0.54 -0.16 -0.55 8.53 8.37 3n0lB1 ASN 293 HA 0.01 0.03 0.37 -0.75 4.76 4.42 3n0lB1 ASN 293 HB2 -0.00 0.05 0.19 -0.04 2.88 3.07 3n0lB1 ASN 293 HB3 0.00 -0.06 0.02 -0.04 2.79 2.72 3n0lB1 ASN 293 HD21 -0.01 -0.08 0.01 -0.04 7.03 6.91 3n0lB1 ASN 293 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.63 3n0lB1 VAL 294 H 0.01 0.58 -0.13 -0.55 8.24 8.15 3n0lB1 VAL 294 HA 0.02 -0.01 0.41 -0.75 4.13 3.80 3n0lB1 VAL 294 HB 0.01 0.06 0.08 -0.04 2.12 2.23 3n0lB1 VAL 294 HG13 0.02 -0.03 -0.25 -0.04 0.97 0.67 3n0lB1 VAL 294 HG23 -0.00 0.01 0.05 -0.04 0.95 0.98 3n0lB1 LEU 295 H 0.03 0.52 -0.20 -0.55 8.37 8.17 3n0lB1 LEU 295 HA 0.14 -0.01 0.16 -0.75 4.35 3.89 3n0lB1 LEU 295 HB2 0.04 0.13 0.04 -0.04 1.64 1.81 3n0lB1 LEU 295 HB3 0.08 -0.09 -0.03 -0.04 1.64 1.56 3n0lB1 LEU 295 HG -0.00 0.13 0.01 -0.04 1.64 1.74 3n0lB1 LEU 295 HD13 -0.04 -0.03 -0.15 -0.04 0.93 0.67 3n0lB1 LEU 295 HD23 -0.12 -0.02 -0.10 -0.04 0.89 0.60 3n0lB1 ASP 297 HA 0.02 -0.13 0.36 -0.75 4.63 4.13 3n0lB1 ASP 297 HB2 0.03 0.09 0.12 -0.04 2.71 2.91 3n0lB1 ASP 297 HB3 0.02 -0.13 0.03 -0.04 2.70 2.58 3n0lB1 ARG 298 H 0.11 0.64 -1.33 -0.55 8.46 7.32 3n0lB1 ARG 298 HA 0.05 0.01 0.63 -0.75 4.34 4.28 3n0lB1 ARG 298 HB2 0.29 0.11 0.04 -0.04 1.90 2.30 3n0lB1 ARG 298 HB3 0.25 -0.11 0.12 -0.04 1.80 2.03 3n0lB1 ARG 298 HG2 0.08 0.15 -0.08 -0.04 1.67 1.77 3n0lB1 ARG 298 HG3 0.11 -0.09 -0.09 -0.04 1.67 1.57 3n0lB1 ARG 298 HD2 0.05 0.03 -0.04 -0.04 3.22 3.22 3n0lB1 ARG 298 HD3 0.04 -0.07 -0.05 -0.04 3.22 3.11 3n0lB1 LYS 299 H 0.05 0.17 -0.12 -0.55 8.42 7.97 3n0lB1 LYS 299 HA -0.02 -0.01 0.21 -0.75 4.32 3.74 3n0lB1 LYS 299 HB2 -0.17 0.20 -0.01 -0.04 1.87 1.85 3n0lB1 LYS 299 HB3 -0.10 -0.11 0.14 -0.04 1.79 1.68 3n0lB1 LYS 299 HG2 -0.03 -0.03 -0.06 -0.04 1.46 1.30 3n0lB1 LYS 299 HG3 -0.03 0.10 -0.34 -0.04 1.46 1.15 3n0lB1 LYS 299 HD2 -0.06 0.02 -0.06 -0.04 1.69 1.55 3n0lB1 LYS 299 HD3 -0.05 -0.07 -0.01 -0.04 1.68 1.51 3n0lB1 LYS 299 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3n0lB1 LYS 299 HE3 -0.02 0.05 -0.01 -0.04 2.99 2.97 3n0lB1 PHE 300 H 0.22 0.60 -0.07 -0.55 8.34 8.53 3n0lB1 PHE 300 HA 0.09 0.11 0.89 -0.75 4.62 4.95 3n0lB1 PHE 300 HB2 0.07 0.05 -0.00 -0.04 3.15 3.23 3n0lB1 PHE 300 HB3 0.12 0.02 -0.06 -0.04 3.06 3.10 3n0lB1 PHE 300 HD2 0.20 0.05 -0.08 -0.04 7.28 7.41 3n0lB1 PHE 300 HE2 0.20 -0.03 -0.06 -0.04 7.38 7.44 3n0lB1 PHE 300 HZ 0.09 -0.03 -0.28 -0.04 7.32 7.06 3n0lB1 LYS 301 H 0.19 0.18 0.14 -0.55 8.42 8.38 3n0lB1 LYS 301 HA 0.04 0.08 0.74 -0.75 4.32 4.42 3n0lB1 LYS 301 HB2 0.02 -0.04 0.06 -0.04 1.87 1.87 3n0lB1 LYS 301 HB3 0.03 0.20 0.24 -0.04 1.79 2.22 3n0lB1 LYS 301 HG2 -0.02 -0.12 -0.03 -0.04 1.46 1.25 3n0lB1 LYS 301 HG3 -0.03 0.02 -0.35 -0.04 1.46 1.06 3n0lB1 LYS 301 HD2 -0.00 0.02 0.09 -0.04 1.69 1.76 3n0lB1 LYS 301 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 3n0lB1 LYS 301 HE2 -0.02 -0.07 -0.03 -0.04 2.99 2.83 3n0lB1 LYS 301 HE3 -0.03 0.10 -0.09 -0.04 2.99 2.93 3n0lB1 LEU 302 H 0.01 0.15 0.15 -0.55 8.37 8.13 3n0lB1 LEU 302 HA -0.05 0.33 0.81 -0.75 4.35 4.69 3n0lB1 LEU 302 HB2 -0.02 -0.17 0.03 -0.04 1.64 1.44 3n0lB1 LEU 302 HB3 -0.04 0.03 0.09 -0.04 1.64 1.67 3n0lB1 LEU 302 HG 0.03 0.08 -0.17 -0.04 1.64 1.54 3n0lB1 LEU 302 HD13 -0.01 0.02 -0.06 -0.04 0.93 0.84 3n0lB1 LEU 302 HD23 -0.00 0.02 -0.25 -0.04 0.89 0.62 3n0lB1 VAL 303 H -0.08 0.83 0.45 -0.55 8.24 8.89 3n0lB1 VAL 303 HA -0.05 0.01 0.60 -0.75 4.13 3.93 3n0lB1 VAL 303 HB -0.07 -0.01 0.23 -0.04 2.12 2.22 3n0lB1 VAL 303 HG13 -0.04 -0.00 -0.00 -0.04 0.97 0.88 3n0lB1 VAL 303 HG23 -0.08 0.05 -0.03 -0.04 0.95 0.84 3n0lB1 SER 304 H -0.04 0.13 0.10 -0.55 8.46 8.11 3n0lB1 SER 304 HA -0.04 0.19 0.37 -0.75 4.49 4.26 3n0lB1 SER 304 HB2 -0.08 -0.09 0.06 -0.04 3.95 3.80 3n0lB1 SER 304 HB3 -0.09 -0.08 -0.20 -0.04 3.93 3.51 3n0lB1 ASP 305 H -0.04 0.44 -0.59 -0.55 8.40 7.66 3n0lB1 ASP 305 HA -0.02 0.03 0.29 -0.75 4.63 4.18 3n0lB1 ASP 305 HB2 -0.02 0.16 -0.12 -0.04 2.71 2.69 3n0lB1 ASP 305 HB3 -0.01 -0.01 0.20 -0.04 2.70 2.83 3n0lB1 GLY 306 H -0.05 0.27 -0.22 -0.55 8.43 7.89 3n0lB1 GLY 306 HA2 -0.03 0.01 0.23 -0.51 4.01 3.71 3n0lB1 GLY 306 HA3 -0.03 0.15 0.69 -0.51 4.01 4.30 3n0lB1 THR 307 H -0.04 0.28 0.19 -0.55 8.28 8.16 3n0lB1 THR 307 HA -0.09 0.16 0.77 -0.75 4.39 4.47 3n0lB1 THR 307 HB -0.08 0.09 -0.04 -0.04 4.32 4.24 3n0lB1 THR 307 HG23 -0.04 -0.01 -0.20 -0.04 1.22 0.92 3n0lB1 ASP 308 H -0.06 0.74 0.43 -0.55 8.40 8.96 3n0lB1 ASP 308 HA -0.02 0.21 0.96 -0.75 4.63 5.02 3n0lB1 ASP 308 HB2 -0.01 -0.07 0.10 -0.04 2.71 2.69 3n0lB1 ASP 308 HB3 -0.01 0.03 0.16 -0.04 2.70 2.85 3n0lB1 ASN 309 H -0.02 0.09 0.07 -0.55 8.53 8.12 3n0lB1 ASN 309 HA 0.10 0.31 0.94 -0.75 4.76 5.35 3n0lB1 ASN 309 HB2 0.33 -0.05 0.18 -0.04 2.88 3.30 3n0lB1 ASN 309 HB3 0.20 0.04 -0.19 -0.04 2.79 2.80 3n0lB1 ASN 309 HD21 0.02 0.40 0.04 -0.04 7.03 7.46 3n0lB1 ASN 309 HD22 0.17 -0.05 -0.16 -0.04 7.74 7.66 3n0lB1 HIS 310 H 0.32 0.13 0.16 -0.55 8.41 8.47 3n0lB1 HIS 310 HA -0.03 0.23 0.48 -0.75 4.63 4.56 3n0lB1 HIS 310 HB2 -0.02 -0.03 0.22 -0.04 3.26 3.39 3n0lB1 HIS 310 HB3 -0.01 0.01 0.08 -0.04 3.20 3.23 3n0lB1 HIS 310 HD2 0.03 0.12 0.08 -0.04 6.97 7.16 3n0lB1 HIS 310 HE1 0.08 -0.09 -0.04 -0.04 7.75 7.65 3n0lB1 LEU 311 H -0.30 0.04 -0.11 -0.55 8.37 7.45 3n0lB1 LEU 311 HA -0.18 0.32 1.31 -0.75 4.35 5.06 3n0lB1 LEU 311 HB2 -0.20 0.10 0.08 -0.04 1.64 1.58 3n0lB1 LEU 311 HB3 -0.64 -0.04 -0.12 -0.04 1.64 0.79 3n0lB1 LEU 311 HG -0.30 -0.09 -0.11 -0.04 1.64 1.10 3n0lB1 LEU 311 HD13 -0.13 -0.01 -0.60 -0.04 0.93 0.14 3n0lB1 LEU 311 HD23 -0.24 -0.00 -0.18 -0.04 0.89 0.42 3n0lB1 VAL 312 H -0.10 0.79 0.43 -0.55 8.24 8.80 3n0lB1 VAL 312 HA -0.09 0.16 0.79 -0.75 4.13 4.23 3n0lB1 VAL 312 HB -0.05 -0.00 0.05 -0.04 2.12 2.07 3n0lB1 VAL 312 HG13 -0.05 -0.00 -0.14 -0.04 0.97 0.74 3n0lB1 VAL 312 HG23 -0.05 -0.00 -0.22 -0.04 0.95 0.63 3n0lB1 LEU 313 H -0.09 0.28 0.15 -0.55 8.37 8.17 3n0lB1 LEU 313 HA -0.09 0.36 0.86 -0.75 4.35 4.73 3n0lB1 LEU 313 HB2 -0.08 0.02 -0.04 -0.04 1.64 1.50 3n0lB1 LEU 313 HB3 -0.09 -0.00 0.17 -0.04 1.64 1.68 3n0lB1 LEU 313 HG -0.11 -0.03 0.03 -0.04 1.64 1.49 3n0lB1 LEU 313 HD13 -0.09 0.05 -0.15 -0.04 0.93 0.70 3n0lB1 LEU 313 HD23 -0.05 0.02 0.06 -0.04 0.89 0.87 3n0lB1 SER 315 HA -0.35 -0.10 0.36 -0.75 4.49 3.65 3n0lB1 SER 315 HB2 -0.12 -0.04 -0.06 -0.04 3.95 3.69 3n0lB1 SER 315 HB3 -0.09 0.02 0.06 -0.04 3.93 3.88 3n0lB1 PHE 316 H -0.22 0.80 0.33 -0.55 8.34 8.70 3n0lB1 PHE 316 HA -0.11 0.19 0.92 -0.75 4.62 4.87 3n0lB1 PHE 316 HB2 -0.15 -0.06 0.05 -0.04 3.15 2.94 3n0lB1 PHE 316 HB3 -0.49 0.03 0.14 -0.04 3.06 2.69 3n0lB1 PHE 316 HD2 0.03 -0.05 -0.34 -0.04 7.28 6.88 3n0lB1 PHE 316 HE2 0.17 0.01 -0.18 -0.04 7.38 7.33 3n0lB1 PHE 316 HZ 0.09 0.02 -0.12 -0.04 7.32 7.27 3n0lB1 LEU 317 H -0.02 0.17 -0.21 -0.55 8.37 7.77 3n0lB1 LEU 317 HA -0.00 0.08 0.54 -0.75 4.35 4.21 3n0lB1 LEU 317 HB2 -0.02 0.02 0.03 -0.04 1.64 1.63 3n0lB1 LEU 317 HB3 -0.01 0.03 0.04 -0.04 1.64 1.65 3n0lB1 LEU 317 HG -0.03 -0.06 -0.01 -0.04 1.64 1.49 3n0lB1 LEU 317 HD13 -0.02 0.05 -0.04 -0.04 0.93 0.88 3n0lB1 LEU 317 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 3n0lB1 ASP 318 H 0.00 0.11 -0.24 -0.55 8.40 7.73 3n0lB1 ASP 318 HA -0.02 0.15 0.67 -0.75 4.63 4.68 3n0lB1 ASP 318 HB2 -0.02 0.01 0.15 -0.04 2.71 2.81 3n0lB1 ASP 318 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.63 3n0lB1 ARG 319 H -0.06 0.36 -0.57 -0.55 8.46 7.65 3n0lB1 ARG 319 HA -0.08 0.21 0.94 -0.75 4.34 4.65 3n0lB1 ARG 319 HB2 -0.52 0.16 0.06 -0.04 1.90 1.55 3n0lB1 ARG 319 HB3 -0.54 -0.12 0.14 -0.04 1.80 1.23 3n0lB1 ARG 319 HG2 0.05 -0.18 -0.09 -0.04 1.67 1.40 3n0lB1 ARG 319 HG3 0.09 0.06 0.02 -0.04 1.67 1.80 3n0lB1 ARG 319 HD2 -0.04 0.16 -0.34 -0.04 3.22 2.97 3n0lB1 ARG 319 HD3 0.01 0.06 -0.05 -0.04 3.22 3.20 3n0lB1 GLU 320 H -0.07 0.12 0.18 -0.55 8.60 8.29 3n0lB1 GLU 320 HA -0.01 0.10 0.47 -0.75 4.29 4.10 3n0lB1 GLU 320 HB2 0.08 -0.03 0.04 -0.04 2.09 2.13 3n0lB1 GLU 320 HB3 0.04 0.02 0.12 -0.04 1.99 2.13 3n0lB1 GLU 320 HG2 0.44 -0.10 0.14 -0.04 2.34 2.78 3n0lB1 GLU 320 HG3 0.18 -0.02 0.04 -0.04 2.34 2.50 3n0lB1 PHE 321 H -0.42 0.05 -0.02 -0.55 8.34 7.40 3n0lB1 PHE 321 HA -0.02 0.12 0.62 -0.75 4.62 4.59 3n0lB1 PHE 321 HB2 -0.10 -0.07 0.07 -0.04 3.15 3.01 3n0lB1 PHE 321 HB3 -0.07 -0.02 0.01 -0.04 3.06 2.94 3n0lB1 PHE 321 HD2 -0.24 0.03 -0.07 -0.04 7.28 6.96 3n0lB1 PHE 321 HE2 -0.91 0.05 -0.01 -0.04 7.38 6.47 3n0lB1 PHE 321 HZ -0.13 0.07 -0.01 -0.04 7.32 7.21 3n0lB1 SER 322 H 0.16 0.01 0.17 -0.55 8.46 8.26 3n0lB1 SER 322 HA 0.09 0.27 0.73 -0.75 4.49 4.82 3n0lB1 SER 322 HB2 0.09 0.22 0.19 -0.04 3.95 4.42 3n0lB1 SER 322 HB3 0.07 0.06 0.11 -0.04 3.93 4.13 3n0lB1 GLY 323 H 0.18 0.59 0.15 -0.55 8.43 8.81 3n0lB1 GLY 323 HA2 0.48 0.09 0.35 -0.51 4.01 4.42 3n0lB1 GLY 323 HA3 0.21 0.04 0.30 -0.51 4.01 4.05 3n0lB1 LYS 324 H 0.11 0.41 0.09 -0.55 8.42 8.47 3n0lB1 LYS 324 HA 0.08 0.05 0.55 -0.75 4.32 4.25 3n0lB1 LYS 324 HB2 0.08 0.16 0.23 -0.04 1.87 2.30 3n0lB1 LYS 324 HB3 0.07 -0.08 0.13 -0.04 1.79 1.88 3n0lB1 LYS 324 HG2 0.05 -0.03 -0.10 -0.04 1.46 1.34 3n0lB1 LYS 324 HG3 0.06 -0.01 0.11 -0.04 1.46 1.57 3n0lB1 LYS 324 HD2 0.08 0.19 0.12 -0.04 1.69 2.03 3n0lB1 LYS 324 HD3 0.06 -0.05 0.04 -0.04 1.68 1.68 3n0lB1 LYS 324 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.96 3n0lB1 LYS 324 HE3 0.05 0.00 0.03 -0.04 2.99 3.03 3n0lB1 ASP 325 H 0.10 0.03 -0.31 -0.55 8.40 7.67 3n0lB1 ASP 325 HA 0.02 0.07 0.42 -0.75 4.63 4.39 3n0lB1 ASP 325 HB2 0.16 0.14 0.14 -0.04 2.71 3.10 3n0lB1 ASP 325 HB3 0.01 0.07 -0.03 -0.04 2.70 2.71 3n0lB1 ALA 326 H 0.12 0.43 -0.24 -0.55 8.40 8.16 3n0lB1 ALA 326 HA -0.17 0.04 0.34 -0.75 4.34 3.80 3n0lB1 ALA 326 HB3 0.09 0.04 -0.00 -0.04 1.41 1.49 3n0lB1 ASP 327 H 0.09 0.54 -0.14 -0.55 8.40 8.33 3n0lB1 ASP 327 HA 0.04 0.03 0.35 -0.75 4.63 4.30 3n0lB1 ASP 327 HB2 0.07 -0.01 0.08 -0.04 2.71 2.81 3n0lB1 ASP 327 HB3 0.05 0.10 0.18 -0.04 2.70 2.99 3n0lB1 LEU 328 H 0.02 0.49 -0.22 -0.55 8.37 8.12 3n0lB1 LEU 328 HA 0.01 0.04 0.44 -0.75 4.35 4.09 3n0lB1 LEU 328 HB2 0.00 0.09 0.14 -0.04 1.64 1.83 3n0lB1 LEU 328 HB3 -0.00 -0.04 0.01 -0.04 1.64 1.57 3n0lB1 LEU 328 HG 0.03 0.13 0.08 -0.04 1.64 1.83 3n0lB1 LEU 328 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 3n0lB1 LEU 328 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.85 3n0lB1 ALA 329 H -0.04 0.54 -0.08 -0.55 8.40 8.27 3n0lB1 ALA 329 HA -0.05 0.01 0.50 -0.75 4.34 4.04 3n0lB1 ALA 329 HB3 -0.11 0.03 0.08 -0.04 1.41 1.36 3n0lB1 LEU 330 H -0.03 0.62 -0.11 -0.55 8.37 8.30 3n0lB1 LEU 330 HA -0.03 -0.00 0.36 -0.75 4.35 3.92 3n0lB1 LEU 330 HB2 0.00 0.07 0.14 -0.04 1.64 1.80 3n0lB1 LEU 330 HB3 -0.00 0.06 -0.04 -0.04 1.64 1.62 3n0lB1 LEU 330 HG -0.02 0.10 -0.01 -0.04 1.64 1.66 3n0lB1 LEU 330 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.74 3n0lB1 LEU 330 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 3n0lB1 GLY 331 H -0.00 0.46 -0.19 -0.55 8.43 8.15 3n0lB1 GLY 331 HA2 0.01 0.13 0.32 -0.51 4.01 3.96 3n0lB1 GLY 331 HA3 0.00 -0.00 0.32 -0.51 4.01 3.82 3n0lB1 ASN 332 H -0.01 0.49 -0.28 -0.55 8.53 8.17 3n0lB1 ASN 332 HA -0.01 0.00 0.42 -0.75 4.76 4.42 3n0lB1 ASN 332 HB2 -0.02 0.08 0.16 -0.04 2.88 3.06 3n0lB1 ASN 332 HB3 -0.03 0.08 0.07 -0.04 2.79 2.87 3n0lB1 ASN 332 HD21 -0.02 -0.07 0.04 -0.04 7.03 6.94 3n0lB1 ASN 332 HD22 -0.02 -0.00 0.01 -0.04 7.74 7.68 3n0lB1 ALA 333 H -0.02 0.37 -0.52 -0.55 8.40 7.68 3n0lB1 ALA 333 HA -0.04 0.23 0.79 -0.75 4.34 4.57 3n0lB1 ALA 333 HB3 -0.05 -0.04 0.09 -0.04 1.41 1.37 3n0lB1 GLY 334 H -0.01 0.43 -0.34 -0.55 8.43 7.97 3n0lB1 GLY 334 HA2 0.01 0.01 0.27 -0.51 4.01 3.78 3n0lB1 GLY 334 HA3 0.00 0.12 0.53 -0.51 4.01 4.16 3n0lB1 ILE 335 H -0.00 0.55 -0.07 -0.55 8.25 8.17 3n0lB1 ILE 335 HA 0.02 0.25 0.98 -0.75 4.18 4.67 3n0lB1 ILE 335 HB 0.00 -0.05 0.00 -0.04 1.89 1.80 3n0lB1 ILE 335 HG12 0.03 0.02 -0.09 -0.04 1.49 1.41 3n0lB1 ILE 335 HG13 0.01 0.07 -0.34 -0.04 1.21 0.91 3n0lB1 ILE 335 HG23 0.01 -0.02 -0.27 -0.04 0.93 0.61 3n0lB1 ILE 335 HD13 0.03 -0.03 -0.10 -0.04 0.88 0.75 3n0lB1 THR 336 H 0.01 0.67 0.27 -0.55 8.28 8.69 3n0lB1 THR 336 HA 0.02 0.06 0.81 -0.75 4.39 4.51 3n0lB1 THR 336 HB 0.02 -0.00 0.21 -0.04 4.32 4.50 3n0lB1 THR 336 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.13 3n0lB1 ALA 337 H 0.02 0.15 0.18 -0.55 8.40 8.20 3n0lB1 ALA 337 HA 0.01 0.21 0.74 -0.75 4.34 4.55 3n0lB1 ALA 337 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 3n0lB1 ASN 338 H 0.02 0.45 0.28 -0.55 8.53 8.74 3n0lB1 ASN 338 HA 0.03 0.07 0.57 -0.75 4.76 4.68 3n0lB1 ASN 338 HB2 0.02 0.01 0.16 -0.04 2.88 3.03 3n0lB1 ASN 338 HB3 0.02 0.08 -0.07 -0.04 2.79 2.79 3n0lB1 ASN 338 HD21 -0.00 -0.15 -0.06 -0.04 7.03 6.78 3n0lB1 ASN 338 HD22 0.01 0.53 -0.13 -0.04 7.74 8.11 3n0lB1 LYS 339 H 0.05 0.11 0.13 -0.55 8.42 8.15 3n0lB1 LYS 339 HA 0.07 0.23 0.69 -0.75 4.32 4.57 3n0lB1 LYS 339 HB2 0.07 -0.05 -0.12 -0.04 1.87 1.74 3n0lB1 LYS 339 HB3 0.08 0.03 -0.10 -0.04 1.79 1.75 3n0lB1 LYS 339 HG2 0.04 -0.04 0.03 -0.04 1.46 1.45 3n0lB1 LYS 339 HG3 0.03 -0.02 -0.36 -0.04 1.46 1.07 3n0lB1 LYS 339 HD2 0.07 0.06 -0.18 -0.04 1.69 1.60 3n0lB1 LYS 339 HD3 0.07 -0.04 0.01 -0.04 1.68 1.68 3n0lB1 LYS 339 HE2 0.05 -0.03 -0.17 -0.04 2.99 2.80 3n0lB1 LYS 339 HE3 0.10 0.32 0.02 -0.04 2.99 3.40 3n0lB1 ASN 340 H 0.02 0.44 0.08 -0.55 8.53 8.53 3n0lB1 ASN 340 HA -0.02 0.07 0.64 -0.75 4.76 4.69 3n0lB1 ASN 340 HB2 -0.02 0.09 -0.52 -0.04 2.88 2.39 3n0lB1 ASN 340 HB3 -0.04 -0.03 -0.23 -0.04 2.79 2.44 3n0lB1 ASN 340 HD21 -0.05 -0.15 0.00 -0.04 7.03 6.80 3n0lB1 ASN 340 HD22 -0.05 0.41 -0.07 -0.04 7.74 7.99 3n0lB1 THR 341 H -0.05 0.15 0.12 -0.55 8.28 7.95 3n0lB1 THR 341 HA -0.03 -0.15 0.57 -0.75 4.39 4.02 3n0lB1 THR 341 HB -0.05 0.03 0.10 -0.04 4.32 4.37 3n0lB1 THR 341 HG23 -0.06 0.01 0.06 -0.04 1.22 1.19 3n0lB1 VAL 342 H -0.04 0.09 0.19 -0.55 8.24 7.93 3n0lB1 VAL 342 HA -0.05 0.23 0.79 -0.75 4.13 4.35 3n0lB1 VAL 342 HB -0.07 0.12 0.05 -0.04 2.12 2.18 3n0lB1 VAL 342 HG13 -0.12 0.02 -0.27 -0.04 0.97 0.57 3n0lB1 VAL 342 HG23 -0.06 -0.02 -0.16 -0.04 0.95 0.67 3n0lB1 PRO 343 HA -0.02 0.00 0.44 -0.51 4.44 4.36 3n0lB1 PRO 343 HB2 -0.02 0.11 0.07 -0.04 2.28 2.41 3n0lB1 PRO 343 HB3 -0.01 0.01 -0.12 -0.04 2.02 1.86 3n0lB1 PRO 343 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 3n0lB1 PRO 343 HG3 -0.00 0.02 0.00 -0.04 2.03 2.01 3n0lB1 PRO 343 HD2 -0.04 0.15 0.18 -0.04 3.68 3.93 3n0lB1 PRO 343 HD3 -0.03 0.14 0.18 -0.04 3.65 3.91 3n0lB1 GLY 344 H -0.02 0.11 0.19 -0.55 8.43 8.17 3n0lB1 GLY 344 HA2 -0.01 0.01 0.34 -0.51 4.01 3.84 3n0lB1 GLY 344 HA3 -0.02 0.10 0.55 -0.51 4.01 4.13 3n0lB1 GLU 345 H -0.02 0.14 -0.07 -0.55 8.60 8.10 3n0lB1 GLU 345 HA -0.02 -0.08 0.32 -0.75 4.29 3.75 3n0lB1 GLU 345 HB2 -0.03 0.21 0.22 -0.04 2.09 2.44 3n0lB1 GLU 345 HB3 -0.03 0.00 0.09 -0.04 1.99 2.02 3n0lB1 GLU 345 HG2 -0.03 -0.01 0.04 -0.04 2.34 2.30 3n0lB1 GLU 345 HG3 -0.01 0.14 -0.09 -0.04 2.34 2.33 3n0lB1 ILE 346 H -0.00 -0.01 0.21 -0.55 8.25 7.89 3n0lB1 ILE 346 HA -0.00 0.25 0.98 -0.75 4.18 4.65 3n0lB1 ILE 346 HB 0.00 -0.02 0.17 -0.04 1.89 2.00 3n0lB1 ILE 346 HG12 0.00 -0.11 0.03 -0.04 1.49 1.37 3n0lB1 ILE 346 HG13 0.01 -0.04 -0.28 -0.04 1.21 0.86 3n0lB1 ILE 346 HG23 -0.00 0.04 -0.02 -0.04 0.93 0.90 3n0lB1 ILE 346 HD13 0.00 0.03 0.02 -0.04 0.88 0.89 3n0lB1 ARG 347 H 0.01 -0.04 0.08 -0.55 8.46 7.95 3n0lB1 ARG 347 HA 0.02 0.27 0.96 -0.75 4.34 4.84 3n0lB1 ARG 347 HB2 0.03 -0.14 -0.09 -0.04 1.90 1.65 3n0lB1 ARG 347 HB3 0.04 -0.04 0.09 -0.04 1.80 1.84 3n0lB1 ARG 347 HG2 0.03 0.09 -0.07 -0.04 1.67 1.67 3n0lB1 ARG 347 HG3 0.02 -0.06 -0.25 -0.04 1.67 1.33 3n0lB1 ARG 347 HD2 0.05 -0.00 -0.24 -0.04 3.22 2.98 3n0lB1 ARG 347 HD3 0.05 -0.05 -0.07 -0.04 3.22 3.11 3n0lB1 SER 348 H 0.05 0.16 0.15 -0.55 8.46 8.27 3n0lB1 SER 348 HA 0.04 0.21 0.50 -0.75 4.49 4.49 3n0lB1 SER 348 HB2 0.09 0.13 0.15 -0.04 3.95 4.29 3n0lB1 SER 348 HB3 0.11 -0.03 0.15 -0.04 3.93 4.11 3n0lB1 PRO 349 HA -0.10 0.04 0.45 -0.51 4.44 4.32 3n0lB1 PRO 349 HB2 -0.48 0.06 -0.04 -0.04 2.28 1.77 3n0lB1 PRO 349 HB3 -0.21 0.06 0.11 -0.04 2.02 1.94 3n0lB1 PRO 349 HG2 -0.13 0.08 0.07 -0.04 2.03 2.01 3n0lB1 PRO 349 HG3 -0.09 0.08 0.09 -0.04 2.03 2.07 3n0lB1 PRO 349 HD2 0.02 0.10 0.21 -0.04 3.68 3.96 3n0lB1 PRO 349 HD3 -0.01 0.19 0.23 -0.04 3.65 4.03 3n0lB1 PHE 350 H 0.11 -0.01 -0.55 -0.55 8.34 7.33 3n0lB1 PHE 350 HA 0.01 0.21 0.65 -0.75 4.62 4.74 3n0lB1 PHE 350 HB2 0.01 -0.06 -0.01 -0.04 3.15 3.05 3n0lB1 PHE 350 HB3 0.01 0.05 0.05 -0.04 3.06 3.13 3n0lB1 PHE 350 HD2 0.01 -0.01 -0.00 -0.04 7.28 7.24 3n0lB1 PHE 350 HE2 0.00 0.02 -0.03 -0.04 7.38 7.34 3n0lB1 PHE 350 HZ 0.00 0.02 -0.03 -0.04 7.32 7.27 3n0lB1 ILE 351 H 0.09 0.34 -0.25 -0.55 8.25 7.88 3n0lB1 ILE 351 HA 0.09 0.20 0.96 -0.75 4.18 4.68 3n0lB1 ILE 351 HB 0.07 -0.06 0.14 -0.04 1.89 2.00 3n0lB1 ILE 351 HG12 0.11 -0.10 -0.14 -0.04 1.49 1.32 3n0lB1 ILE 351 HG13 0.06 0.02 0.01 -0.04 1.21 1.27 3n0lB1 ILE 351 HG23 0.07 0.04 -0.04 -0.04 0.93 0.96 3n0lB1 ILE 351 HD13 0.07 0.06 -0.04 -0.04 0.88 0.94 3n0lB1 THR 352 H 0.04 0.60 0.07 -0.55 8.28 8.43 3n0lB1 THR 352 HA 0.01 0.04 0.30 -0.75 4.39 3.98 3n0lB1 THR 352 HB 0.01 0.03 -0.40 -0.04 4.32 3.92 3n0lB1 THR 352 HG23 -0.00 0.01 -0.54 -0.04 1.22 0.65 3n0lB1 SER 353 H 0.01 0.14 0.17 -0.55 8.46 8.23 3n0lB1 SER 353 HA 0.12 0.15 0.94 -0.75 4.49 4.95 3n0lB1 SER 353 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.97 3n0lB1 SER 353 HB3 0.03 0.11 0.03 -0.04 3.93 4.06 3n0lB1 GLY 354 H 0.05 0.12 0.09 -0.55 8.43 8.14 3n0lB1 GLY 354 HA2 -0.50 0.19 0.84 -0.51 4.01 4.04 3n0lB1 GLY 354 HA3 -0.16 0.11 0.28 -0.51 4.01 3.74 3n0lB1 LEU 355 H -0.24 0.31 0.21 -0.55 8.37 8.10 3n0lB1 LEU 355 HA 0.04 0.14 0.90 -0.75 4.35 4.68 3n0lB1 LEU 355 HB2 0.34 -0.04 -0.20 -0.04 1.64 1.70 3n0lB1 LEU 355 HB3 0.09 0.03 0.01 -0.04 1.64 1.72 3n0lB1 LEU 355 HG 0.05 0.13 -0.28 -0.04 1.64 1.49 3n0lB1 LEU 355 HD13 0.10 -0.01 -0.26 -0.04 0.93 0.72 3n0lB1 LEU 355 HD23 0.11 0.00 -0.20 -0.04 0.89 0.77 3n0lB1 ARG 356 H -0.00 0.70 0.29 -0.55 8.46 8.90 3n0lB1 ARG 356 HA -0.05 0.28 1.11 -0.75 4.34 4.92 3n0lB1 ARG 356 HB2 -0.04 -0.07 0.03 -0.04 1.90 1.78 3n0lB1 ARG 356 HB3 -0.02 -0.03 0.13 -0.04 1.80 1.85 3n0lB1 ARG 356 HG2 -0.05 0.03 -0.10 -0.04 1.67 1.52 3n0lB1 ARG 356 HG3 -0.07 0.04 0.03 -0.04 1.67 1.63 3n0lB1 ARG 356 HD2 -0.05 0.10 -0.01 -0.04 3.22 3.22 3n0lB1 ARG 356 HD3 -0.04 -0.08 -0.06 -0.04 3.22 2.99 3n0lB1 LEU 357 H -0.05 0.71 0.42 -0.55 8.37 8.91 3n0lB1 LEU 357 HA -0.01 0.16 0.90 -0.75 4.35 4.65 3n0lB1 LEU 357 HB2 -0.03 -0.04 0.02 -0.04 1.64 1.55 3n0lB1 LEU 357 HB3 -0.02 0.09 -0.04 -0.04 1.64 1.63 3n0lB1 LEU 357 HG -0.00 -0.08 -0.50 -0.04 1.64 1.02 3n0lB1 LEU 357 HD13 -0.02 0.00 -0.16 -0.04 0.93 0.71 3n0lB1 LEU 357 HD23 0.00 0.02 -0.11 -0.04 0.89 0.76 3n0lB1 GLY 358 H -0.01 0.35 0.14 -0.55 8.43 8.36 3n0lB1 GLY 358 HA2 -0.05 0.27 1.08 -0.51 4.01 4.80 3n0lB1 GLY 358 HA3 0.02 -0.05 0.39 -0.51 4.01 3.86 3n0lB1 THR 359 H 0.04 0.44 0.35 -0.55 8.28 8.56 3n0lB1 THR 359 HA -0.02 0.21 0.95 -0.75 4.39 4.78 3n0lB1 THR 359 HB -0.02 -0.05 0.08 -0.04 4.32 4.29 3n0lB1 THR 359 HG23 -0.01 -0.00 -0.34 -0.04 1.22 0.82 3n0lB1 PRO 360 HA 0.00 0.02 0.42 -0.51 4.44 4.38 3n0lB1 PRO 360 HB2 0.03 0.30 0.20 -0.04 2.28 2.77 3n0lB1 PRO 360 HB3 0.09 0.01 0.16 -0.04 2.02 2.23 3n0lB1 PRO 360 HG2 0.09 0.24 0.19 -0.04 2.03 2.51 3n0lB1 PRO 360 HG3 0.03 -0.09 0.16 -0.04 2.03 2.10 3n0lB1 PRO 360 HD2 0.10 0.17 0.13 -0.04 3.68 4.03 3n0lB1 PRO 360 HD3 0.14 -0.07 0.35 -0.04 3.65 4.04 3n0lB1 ALA 361 H -0.05 0.26 -0.11 -0.55 8.40 7.95 3n0lB1 ALA 361 HA -0.07 -0.02 0.45 -0.75 4.34 3.95 3n0lB1 ALA 361 HB3 -0.40 0.09 -0.08 -0.04 1.41 0.98 3n0lB1 LEU 362 H -0.08 0.19 -0.09 -0.55 8.37 7.85 3n0lB1 LEU 362 HA -0.30 0.11 0.50 -0.75 4.35 3.90 3n0lB1 LEU 362 HB2 -0.14 0.03 0.10 -0.04 1.64 1.58 3n0lB1 LEU 362 HB3 -0.56 -0.06 0.01 -0.04 1.64 1.00 3n0lB1 LEU 362 HG -0.17 0.20 0.05 -0.04 1.64 1.68 3n0lB1 LEU 362 HD13 -0.14 -0.02 -0.04 -0.04 0.93 0.69 3n0lB1 LEU 362 HD23 -0.58 -0.02 0.04 -0.04 0.89 0.28 3n0lB1 THR 363 H 0.01 0.56 -0.20 -0.55 8.28 8.09 3n0lB1 THR 363 HA 0.08 0.13 0.48 -0.75 4.39 4.32 3n0lB1 THR 363 HB 0.03 0.11 0.10 -0.04 4.32 4.52 3n0lB1 THR 363 HG23 -0.08 -0.01 -0.11 -0.04 1.22 0.97 3n0lB1 ALA 364 H 0.22 0.46 -0.11 -0.55 8.40 8.42 3n0lB1 ALA 364 HA 0.15 -0.02 0.44 -0.75 4.34 4.16 3n0lB1 ALA 364 HB3 0.18 0.03 0.18 -0.04 1.41 1.76 3n0lB1 ARG 365 H 0.11 0.34 -0.28 -0.55 8.46 8.09 3n0lB1 ARG 365 HA 0.01 0.10 0.66 -0.75 4.34 4.36 3n0lB1 ARG 365 HB2 0.03 0.19 0.22 -0.04 1.90 2.29 3n0lB1 ARG 365 HB3 -0.15 -0.08 0.10 -0.04 1.80 1.63 3n0lB1 ARG 365 HG2 -0.08 0.04 0.23 -0.04 1.67 1.81 3n0lB1 ARG 365 HG3 -0.12 -0.07 0.03 -0.04 1.67 1.46 3n0lB1 ARG 365 HD2 0.05 -0.05 0.06 -0.04 3.22 3.24 3n0lB1 ARG 365 HD3 -0.23 -0.12 0.08 -0.04 3.22 2.92 3n0lB1 GLY 366 H 0.16 0.33 -0.50 -0.55 8.43 7.88 3n0lB1 GLY 366 HA2 0.20 0.00 0.22 -0.51 4.01 3.92 3n0lB1 GLY 366 HA3 0.38 0.11 0.63 -0.51 4.01 4.62 3n0lB1 PHE 367 H 0.22 0.49 0.08 -0.55 8.34 8.58 3n0lB1 PHE 367 HA -0.43 -0.03 0.47 -0.75 4.62 3.88 3n0lB1 PHE 367 HB2 -0.12 0.07 -0.15 -0.04 3.15 2.91 3n0lB1 PHE 367 HB3 -0.15 -0.03 -0.09 -0.04 3.06 2.74 3n0lB1 PHE 367 HD2 -0.50 -0.02 -0.10 -0.04 7.28 6.62 3n0lB1 PHE 367 HE2 -0.28 0.05 -0.02 -0.04 7.38 7.08 3n0lB1 PHE 367 HZ -0.09 0.04 -0.08 -0.04 7.32 7.15 3n0lB1 LYS 368 H -0.07 -0.02 0.18 -0.55 8.42 7.95 3n0lB1 LYS 368 HA 0.03 0.29 0.79 -0.75 4.32 4.68 3n0lB1 LYS 368 HB2 0.03 -0.04 0.12 -0.04 1.87 1.93 3n0lB1 LYS 368 HB3 0.02 -0.21 0.23 -0.04 1.79 1.78 3n0lB1 LYS 368 HG2 0.04 0.01 0.01 -0.04 1.46 1.48 3n0lB1 LYS 368 HG3 0.08 0.23 -0.46 -0.04 1.46 1.28 3n0lB1 LYS 368 HD2 0.07 0.00 0.01 -0.04 1.69 1.73 3n0lB1 LYS 368 HD3 0.04 -0.09 0.02 -0.04 1.68 1.61 3n0lB1 LYS 368 HE2 0.06 -0.05 -0.00 -0.04 2.99 2.95 3n0lB1 LYS 368 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.95 3n0lB1 GLU 369 H 0.00 0.15 0.12 -0.55 8.60 8.32 3n0lB1 GLU 369 HA -0.01 0.13 0.26 -0.75 4.29 3.92 3n0lB1 GLU 369 HB2 -0.01 -0.06 0.11 -0.04 2.09 2.09 3n0lB1 GLU 369 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 3n0lB1 GLU 369 HG2 -0.01 0.02 0.01 -0.04 2.34 2.33 3n0lB1 GLU 369 HG3 -0.01 0.04 -0.04 -0.04 2.34 2.30 3n0lB1 LYS 370 H -0.02 0.01 -0.18 -0.55 8.42 7.68 3n0lB1 LYS 370 HA -0.03 0.09 0.37 -0.75 4.32 3.99 3n0lB1 LYS 370 HB2 -0.02 -0.03 0.08 -0.04 1.87 1.86 3n0lB1 LYS 370 HB3 -0.03 -0.02 0.05 -0.04 1.79 1.75 3n0lB1 LYS 370 HG2 -0.04 0.03 -0.18 -0.04 1.46 1.23 3n0lB1 LYS 370 HG3 -0.03 -0.00 0.02 -0.04 1.46 1.40 3n0lB1 LYS 370 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.63 3n0lB1 LYS 370 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.59 3n0lB1 LYS 370 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 3n0lB1 LYS 370 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 3n0lB1 GLU 371 H -0.12 -0.00 -0.24 -0.55 8.60 7.69 3n0lB1 GLU 371 HA -0.22 0.04 0.29 -0.75 4.29 3.65 3n0lB1 GLU 371 HB2 -0.47 0.01 0.15 -0.04 2.09 1.74 3n0lB1 GLU 371 HB3 -1.30 0.05 0.10 -0.04 1.99 0.81 3n0lB1 GLU 371 HG2 -1.33 0.14 0.01 -0.04 2.34 1.12 3n0lB1 GLU 371 HG3 -0.42 0.01 -0.02 -0.04 2.34 1.88 3n0lB1 GLU 373 HA -0.02 -0.08 0.28 -0.75 4.29 3.72 3n0lB1 GLU 373 HB2 -0.02 -0.01 0.10 -0.04 2.09 2.11 3n0lB1 GLU 373 HB3 -0.04 0.10 0.11 -0.04 1.99 2.12 3n0lB1 GLU 373 HG2 -0.05 -0.01 -0.26 -0.04 2.34 1.98 3n0lB1 GLU 373 HG3 -0.03 -0.04 -0.01 -0.04 2.34 2.22 3n0lB1 ILE 374 H -0.06 0.57 -0.77 -0.55 8.25 7.44 3n0lB1 ILE 374 HA -0.17 -0.02 0.44 -0.75 4.18 3.68 3n0lB1 ILE 374 HB -0.06 0.15 0.16 -0.04 1.89 2.11 3n0lB1 ILE 374 HG12 -0.09 -0.09 0.00 -0.04 1.49 1.27 3n0lB1 ILE 374 HG13 -0.07 0.11 0.02 -0.04 1.21 1.23 3n0lB1 ILE 374 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.68 3n0lB1 ILE 374 HD13 -0.05 -0.03 -0.09 -0.04 0.88 0.66 3n0lB1 VAL 375 H 0.03 0.68 0.25 -0.55 8.24 8.65 3n0lB1 VAL 375 HA 0.21 0.04 0.40 -0.75 4.13 4.03 3n0lB1 VAL 375 HB 0.11 0.02 -0.00 -0.04 2.12 2.22 3n0lB1 VAL 375 HG13 0.10 -0.01 -0.15 -0.04 0.97 0.87 3n0lB1 VAL 375 HG23 0.26 0.06 0.05 -0.04 0.95 1.28 3n0lB1 SER 376 H 0.02 0.21 -0.30 -0.55 8.46 7.84 3n0lB1 SER 376 HA 0.02 0.02 0.28 -0.75 4.49 4.06 3n0lB1 SER 376 HB2 -0.00 0.11 0.03 -0.04 3.95 4.05 3n0lB1 SER 376 HB3 0.01 0.00 -0.05 -0.04 3.93 3.85 3n0lB1 ASN 377 H -0.05 0.58 -0.23 -0.55 8.53 8.29 3n0lB1 ASN 377 HA 0.01 0.05 0.45 -0.75 4.76 4.52 3n0lB1 ASN 377 HB2 -0.16 0.18 0.15 -0.04 2.88 3.00 3n0lB1 ASN 377 HB3 -0.12 -0.08 -0.03 -0.04 2.79 2.52 3n0lB1 ASN 377 HD21 -0.03 -0.06 -0.03 -0.04 7.03 6.86 3n0lB1 ASN 377 HD22 -0.08 0.08 -0.06 -0.04 7.74 7.65 3n0lB1 TYR 378 H -0.02 0.49 -0.21 -0.55 8.29 8.00 3n0lB1 TYR 378 HA 0.01 -0.02 0.51 -0.75 4.56 4.31 3n0lB1 TYR 378 HB2 0.02 0.16 0.19 -0.04 3.06 3.38 3n0lB1 TYR 378 HB3 0.01 -0.03 -0.04 -0.04 2.98 2.88 3n0lB1 TYR 378 HD2 0.02 -0.02 -0.03 -0.04 7.15 7.08 3n0lB1 TYR 378 HE2 0.01 -0.03 -0.06 -0.04 6.85 6.74 3n0lB1 ILE 379 H 0.10 0.71 -0.08 -0.55 8.25 8.43 3n0lB1 ILE 379 HA 0.01 -0.01 0.37 -0.75 4.18 3.79 3n0lB1 ILE 379 HB -0.02 0.17 0.10 -0.04 1.89 2.11 3n0lB1 ILE 379 HG12 0.01 -0.05 -0.04 -0.04 1.49 1.36 3n0lB1 ILE 379 HG13 0.05 0.21 -0.00 -0.04 1.21 1.43 3n0lB1 ILE 379 HG23 -0.10 -0.03 -0.19 -0.04 0.93 0.58 3n0lB1 ILE 379 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.68 3n0lB1 ALA 380 H 0.02 0.53 -0.33 -0.55 8.40 8.07 3n0lB1 ALA 380 HA -0.08 -0.02 0.29 -0.75 4.34 3.77 3n0lB1 ALA 380 HB3 0.17 0.06 0.04 -0.04 1.41 1.64 3n0lB1 ASP 381 H 0.09 0.50 -0.21 -0.55 8.40 8.24 3n0lB1 ASP 381 HA 0.09 -0.01 0.33 -0.75 4.63 4.29 3n0lB1 ASP 381 HB2 0.16 0.13 0.18 -0.04 2.71 3.14 3n0lB1 ASP 381 HB3 0.10 -0.11 -0.01 -0.04 2.70 2.63 3n0lB1 ILE 382 H 0.04 0.65 -0.21 -0.55 8.25 8.17 3n0lB1 ILE 382 HA -0.02 -0.01 0.27 -0.75 4.18 3.66 3n0lB1 ILE 382 HB -0.04 0.18 0.10 -0.04 1.89 2.08 3n0lB1 ILE 382 HG12 -0.03 -0.09 -0.11 -0.04 1.49 1.22 3n0lB1 ILE 382 HG13 0.01 0.07 -0.01 -0.04 1.21 1.24 3n0lB1 ILE 382 HG23 -0.10 -0.03 -0.30 -0.04 0.93 0.47 3n0lB1 ILE 382 HD13 -0.03 -0.00 -0.12 -0.04 0.88 0.69 3n0lB1 LEU 383 H -0.05 0.64 -0.12 -0.55 8.37 8.29 3n0lB1 LEU 383 HA -0.38 -0.05 0.36 -0.75 4.35 3.52 3n0lB1 LEU 383 HB2 -0.14 0.13 0.01 -0.04 1.64 1.60 3n0lB1 LEU 383 HB3 0.01 -0.09 0.05 -0.04 1.64 1.56 3n0lB1 LEU 383 HG -0.17 0.25 0.02 -0.04 1.64 1.70 3n0lB1 LEU 383 HD13 -0.14 -0.02 -0.11 -0.04 0.93 0.63 3n0lB1 LEU 383 HD23 -0.32 -0.03 -0.08 -0.04 0.89 0.41 3n0lB1 ASP 384 H 0.12 0.48 -0.50 -0.55 8.40 7.96 3n0lB1 ASP 384 HA 0.15 0.04 0.64 -0.75 4.63 4.70 3n0lB1 ASP 384 HB2 0.10 0.20 0.14 -0.04 2.71 3.11 3n0lB1 ASP 384 HB3 0.06 -0.14 0.05 -0.04 2.70 2.63 3n0lB1 ASP 385 H -0.03 0.50 -0.54 -0.55 8.40 7.78 3n0lB1 ASP 385 HA -0.02 0.03 0.71 -0.75 4.63 4.60 3n0lB1 ASP 385 HB2 0.01 0.07 -0.19 -0.04 2.71 2.56 3n0lB1 ASP 385 HB3 -0.01 0.07 0.18 -0.04 2.70 2.90 3n0lB1 VAL 386 H -0.15 0.17 -0.04 -0.55 8.24 7.67 3n0lB1 VAL 386 HA -0.20 0.31 0.09 -0.75 4.13 3.58 3n0lB1 VAL 386 HB -0.74 0.12 0.08 -0.04 2.12 1.55 3n0lB1 VAL 386 HG13 -0.20 -0.03 -0.12 -0.04 0.97 0.58 3n0lB1 VAL 386 HG23 -0.40 -0.02 -0.08 -0.04 0.95 0.40 3n0lB1 ASN 387 H -0.07 0.04 -0.34 -0.55 8.53 7.62 3n0lB1 ASN 387 HA -0.05 0.19 0.73 -0.75 4.76 4.88 3n0lB1 ASN 387 HB2 -0.02 0.00 0.00 -0.04 2.88 2.82 3n0lB1 ASN 387 HB3 -0.02 -0.02 0.10 -0.04 2.79 2.81 3n0lB1 ASN 387 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 3n0lB1 ASN 387 HD22 -0.00 0.01 -0.02 -0.04 7.74 7.69 3n0lB1 ASN 388 H -0.04 0.57 -0.12 -0.55 8.53 8.39 3n0lB1 ASN 388 HA -0.02 0.00 0.60 -0.75 4.76 4.59 3n0lB1 ASN 388 HB2 -0.02 0.02 0.14 -0.04 2.88 2.98 3n0lB1 ASN 388 HB3 -0.02 0.21 0.27 -0.04 2.79 3.20 3n0lB1 ASN 388 HD21 -0.00 -0.00 0.02 -0.04 7.03 7.00 3n0lB1 ASN 388 HD22 -0.00 0.10 0.05 -0.04 7.74 7.85 3n0lB1 GLU 389 H -0.02 0.25 0.29 -0.55 8.60 8.58 3n0lB1 GLU 389 HA -0.03 0.17 0.31 -0.75 4.29 3.99 3n0lB1 GLU 389 HB2 -0.02 0.11 0.13 -0.04 2.09 2.27 3n0lB1 GLU 389 HB3 -0.01 -0.04 0.08 -0.04 1.99 1.97 3n0lB1 GLU 389 HG2 -0.02 0.05 0.08 -0.04 2.34 2.41 3n0lB1 GLU 389 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 3n0lB1 LYS 390 H -0.01 0.05 -0.11 -0.55 8.42 7.79 3n0lB1 LYS 390 HA -0.01 0.13 0.56 -0.75 4.32 4.25 3n0lB1 LYS 390 HB2 -0.01 0.01 0.09 -0.04 1.87 1.92 3n0lB1 LYS 390 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.78 3n0lB1 LYS 390 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.41 3n0lB1 LYS 390 HG3 -0.01 0.02 -0.15 -0.04 1.46 1.29 3n0lB1 LYS 390 HD2 -0.01 -0.01 0.13 -0.04 1.69 1.76 3n0lB1 LYS 390 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 3n0lB1 LYS 390 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 3n0lB1 LYS 390 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 3n0lB1 LEU 391 H -0.02 0.08 -0.21 -0.55 8.37 7.68 3n0lB1 LEU 391 HA -0.02 0.03 0.46 -0.75 4.35 4.06 3n0lB1 LEU 391 HB2 -0.01 -0.07 0.09 -0.04 1.64 1.61 3n0lB1 LEU 391 HB3 -0.02 0.25 0.11 -0.04 1.64 1.94 3n0lB1 LEU 391 HG -0.01 0.03 -0.26 -0.04 1.64 1.36 3n0lB1 LEU 391 HD13 0.02 -0.02 0.02 -0.04 0.93 0.90 3n0lB1 LEU 391 HD23 0.01 0.02 -0.12 -0.04 0.89 0.76 3n0lB1 GLN 392 H -0.03 0.28 -0.30 -0.55 8.47 7.87 3n0lB1 GLN 392 HA -0.05 0.05 0.38 -0.75 4.36 3.98 3n0lB1 GLN 392 HB2 -0.03 0.05 0.04 -0.04 2.15 2.17 3n0lB1 GLN 392 HB3 -0.04 0.06 -0.29 -0.04 2.02 1.71 3n0lB1 GLN 392 HG2 -0.05 0.06 -0.06 -0.04 2.40 2.30 3n0lB1 GLN 392 HG3 -0.04 0.01 -0.02 -0.04 2.39 2.30 3n0lB1 GLN 392 HE21 -0.06 0.02 -0.11 -0.04 6.97 6.78 3n0lB1 GLN 392 HE22 -0.07 0.03 -0.16 -0.04 7.69 7.44 3n0lB1 GLU 393 H -0.03 0.36 -0.15 -0.55 8.60 8.24 3n0lB1 GLU 393 HA -0.03 0.13 0.49 -0.75 4.29 4.13 3n0lB1 GLU 393 HB2 -0.02 0.05 0.20 -0.04 2.09 2.28 3n0lB1 GLU 393 HB3 -0.02 -0.06 0.04 -0.04 1.99 1.91 3n0lB1 GLU 393 HG2 -0.02 0.02 0.08 -0.04 2.34 2.39 3n0lB1 GLU 393 HG3 -0.02 0.26 0.16 -0.04 2.34 2.71 3n0lB1 ASN 394 H -0.04 0.48 -0.19 -0.55 8.53 8.23 3n0lB1 ASN 394 HA -0.03 -0.00 0.44 -0.75 4.76 4.41 3n0lB1 ASN 394 HB2 -0.04 0.13 0.20 -0.04 2.88 3.13 3n0lB1 ASN 394 HB3 -0.03 -0.04 -0.00 -0.04 2.79 2.67 3n0lB1 ASN 394 HD21 -0.00 -0.07 -0.05 -0.04 7.03 6.87 3n0lB1 ASN 394 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.65 3n0lB1 ILE 395 H -0.11 0.61 -0.01 -0.55 8.25 8.19 3n0lB1 ILE 395 HA -0.39 -0.05 0.46 -0.75 4.18 3.45 3n0lB1 ILE 395 HB -0.15 0.12 0.18 -0.04 1.89 1.99 3n0lB1 ILE 395 HG12 -0.68 -0.06 0.05 -0.04 1.49 0.76 3n0lB1 ILE 395 HG13 -0.17 -0.03 0.08 -0.04 1.21 1.05 3n0lB1 ILE 395 HG23 -0.37 0.02 -0.09 -0.04 0.93 0.45 3n0lB1 ILE 395 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.75 3n0lB1 LYS 396 H -0.08 0.49 -0.28 -0.55 8.42 7.99 3n0lB1 LYS 396 HA -0.05 0.32 0.38 -0.75 4.32 4.21 3n0lB1 LYS 396 HB2 -0.04 0.15 0.17 -0.04 1.87 2.11 3n0lB1 LYS 396 HB3 -0.03 0.06 0.17 -0.04 1.79 1.94 3n0lB1 LYS 396 HG2 -0.01 -0.08 -0.18 -0.04 1.46 1.15 3n0lB1 LYS 396 HG3 -0.01 0.02 -0.28 -0.04 1.46 1.15 3n0lB1 LYS 396 HD2 -0.01 0.26 -0.02 -0.04 1.69 1.87 3n0lB1 LYS 396 HD3 -0.01 -0.10 -0.02 -0.04 1.68 1.52 3n0lB1 LYS 396 HE2 0.00 -0.03 -0.07 -0.04 2.99 2.85 3n0lB1 LYS 396 HE3 0.00 0.01 -0.08 -0.04 2.99 2.88 3n0lB1 GLN 397 H -0.05 0.41 -0.15 -0.55 8.47 8.14 3n0lB1 GLN 397 HA -0.01 0.04 0.53 -0.75 4.36 4.17 3n0lB1 GLN 397 HB2 -0.02 0.10 0.18 -0.04 2.15 2.37 3n0lB1 GLN 397 HB3 -0.01 -0.08 0.06 -0.04 2.02 1.95 3n0lB1 GLN 397 HG2 -0.02 0.24 0.12 -0.04 2.40 2.70 3n0lB1 GLN 397 HG3 -0.01 -0.09 0.04 -0.04 2.39 2.29 3n0lB1 GLN 397 HE21 0.00 0.00 0.01 -0.04 6.97 6.94 3n0lB1 GLN 397 HE22 0.00 -0.03 0.06 -0.04 7.69 7.68 3n0lB1 GLU 398 H -0.08 0.48 -0.04 -0.55 8.60 8.42 3n0lB1 GLU 398 HA 0.01 -0.02 0.49 -0.75 4.29 4.01 3n0lB1 GLU 398 HB2 -0.24 0.11 0.15 -0.04 2.09 2.07 3n0lB1 GLU 398 HB3 0.04 -0.06 0.04 -0.04 1.99 1.97 3n0lB1 GLU 398 HG2 -0.07 0.26 0.07 -0.04 2.34 2.56 3n0lB1 GLU 398 HG3 -0.02 -0.06 -0.01 -0.04 2.34 2.20 3n0lB1 LEU 399 H -0.08 0.75 -0.09 -0.55 8.37 8.41 3n0lB1 LEU 399 HA 0.08 -0.06 0.53 -0.75 4.35 4.15 3n0lB1 LEU 399 HB2 -0.02 0.21 0.18 -0.04 1.64 1.98 3n0lB1 LEU 399 HB3 0.06 -0.01 0.02 -0.04 1.64 1.67 3n0lB1 LEU 399 HG -0.17 0.07 0.06 -0.04 1.64 1.56 3n0lB1 LEU 399 HD13 0.01 0.03 -0.06 -0.04 0.93 0.87 3n0lB1 LEU 399 HD23 0.20 -0.04 -0.04 -0.04 0.89 0.97 3n0lB1 LYS 400 H 0.02 0.51 -0.06 -0.55 8.42 8.33 3n0lB1 LYS 400 HA 0.06 0.30 0.61 -0.75 4.32 4.53 3n0lB1 LYS 400 HB2 0.02 0.09 0.19 -0.04 1.87 2.13 3n0lB1 LYS 400 HB3 0.02 0.00 0.21 -0.04 1.79 1.98 3n0lB1 LYS 400 HG2 0.03 -0.07 -0.16 -0.04 1.46 1.22 3n0lB1 LYS 400 HG3 0.04 0.05 0.10 -0.04 1.46 1.60 3n0lB1 LYS 400 HD2 0.02 -0.01 0.01 -0.04 1.69 1.66 3n0lB1 LYS 400 HD3 0.01 -0.02 0.01 -0.04 1.68 1.65 3n0lB1 LYS 400 HE2 0.01 -0.07 -0.02 -0.04 2.99 2.88 3n0lB1 LYS 400 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.90 3n0lB1 LYS 401 H 0.04 0.48 -0.17 -0.55 8.42 8.21 3n0lB1 LYS 401 HA 0.04 -0.01 0.47 -0.75 4.32 4.07 3n0lB1 LYS 401 HB2 0.04 0.18 0.20 -0.04 1.87 2.25 3n0lB1 LYS 401 HB3 0.04 -0.09 0.01 -0.04 1.79 1.71 3n0lB1 LYS 401 HG2 0.02 -0.07 0.04 -0.04 1.46 1.41 3n0lB1 LYS 401 HG3 0.02 0.21 0.11 -0.04 1.46 1.76 3n0lB1 LYS 401 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.67 3n0lB1 LYS 401 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 3n0lB1 LYS 401 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.92 3n0lB1 LYS 401 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 3n0lB1 LEU 402 H 0.09 0.52 -0.10 -0.55 8.37 8.33 3n0lB1 LEU 402 HA 0.12 -0.06 0.32 -0.75 4.35 3.98 3n0lB1 LEU 402 HB2 0.11 -0.03 0.12 -0.04 1.64 1.80 3n0lB1 LEU 402 HB3 0.15 0.13 0.20 -0.04 1.64 2.08 3n0lB1 LEU 402 HG 0.04 0.05 -0.24 -0.04 1.64 1.45 3n0lB1 LEU 402 HD13 0.02 -0.04 0.02 -0.04 0.93 0.89 3n0lB1 LEU 402 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 3n0lB1 ALA 403 H 0.17 0.75 -0.15 -0.55 8.40 8.63 3n0lB1 ALA 403 HA 0.43 -0.05 0.34 -0.75 4.34 4.31 3n0lB1 ALA 403 HB3 0.15 0.06 0.09 -0.04 1.41 1.67 3n0lB1 SER 404 H 0.12 0.38 -0.51 -0.55 8.46 7.90 3n0lB1 SER 404 HA 0.07 0.04 0.33 -0.75 4.49 4.17 3n0lB1 SER 404 HB2 0.03 -0.15 0.12 -0.04 3.95 3.92 3n0lB1 SER 404 HB3 0.05 0.11 0.14 -0.04 3.93 4.19 3n0lB1 ASN 405 H 0.15 0.49 -0.47 -0.55 8.53 8.15 3n0lB1 ASN 405 HA -0.14 0.05 0.76 -0.75 4.76 4.68 3n0lB1 ASN 405 HB2 -0.09 0.24 0.12 -0.04 2.88 3.10 3n0lB1 ASN 405 HB3 -0.58 -0.09 0.13 -0.04 2.79 2.21 3n0lB1 ASN 405 HD21 -0.02 -0.10 -0.01 -0.04 7.03 6.86 3n0lB1 ASN 405 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 3n0lB1 PHE 406 H 0.22 0.62 -0.34 -0.55 8.34 8.28 3n0lB1 PHE 406 HA 0.05 0.12 0.88 -0.75 4.62 4.91 3n0lB1 PHE 406 HB2 0.28 0.03 0.18 -0.04 3.15 3.59 3n0lB1 PHE 406 HB3 0.18 0.26 0.15 -0.04 3.06 3.60 3n0lB1 PHE 406 HD2 0.13 0.19 -0.04 -0.04 7.28 7.53 3n0lB1 PHE 406 HE2 -0.09 0.03 -0.07 -0.04 7.38 7.21 3n0lB1 PHE 406 HZ -0.16 -0.15 -0.04 -0.04 7.32 6.93 3n0lB1 ILE 407 H 0.00 0.15 -0.09 -0.55 8.25 7.76 3n0lB1 ILE 407 HA -0.03 0.18 0.78 -0.75 4.18 4.36 3n0lB1 ILE 407 HB -0.01 -0.05 0.10 -0.04 1.89 1.89 3n0lB1 ILE 407 HG12 0.03 0.06 -0.10 -0.04 1.49 1.44 3n0lB1 ILE 407 HG13 0.01 -0.06 0.02 -0.04 1.21 1.14 3n0lB1 ILE 407 HG23 0.01 -0.05 -0.16 -0.04 0.93 0.69 3n0lB1 ILE 407 HD13 0.03 0.03 -0.05 -0.04 0.88 0.85 3n0lB1 ILE 408 H -0.26 0.18 0.19 -0.55 8.25 7.82 3n0lB1 ILE 408 HA -0.12 0.23 1.03 -0.75 4.18 4.57 3n0lB1 ILE 408 HB -0.33 -0.05 0.12 -0.04 1.89 1.59 3n0lB1 ILE 408 HG12 -0.73 0.02 0.09 -0.04 1.49 0.83 3n0lB1 ILE 408 HG13 -1.52 -0.03 -0.15 -0.04 1.21 -0.53 3n0lB1 ILE 408 HG23 -0.12 0.06 -0.09 -0.04 0.93 0.75 3n0lB1 ILE 408 HD13 -0.50 0.01 -0.10 -0.04 0.88 0.24 3n0lB1 TYR 409 H -0.08 0.14 0.03 -0.55 8.29 7.83 3n0lB1 TYR 409 HA 0.15 0.16 1.01 -0.75 4.56 5.13 3n0lB1 TYR 409 HB2 0.01 -0.01 0.11 -0.04 3.06 3.13 3n0lB1 TYR 409 HB3 0.18 0.17 0.04 -0.04 2.98 3.32 3n0lB1 TYR 409 HD2 -0.00 0.00 -0.02 -0.04 7.15 7.10 3n0lB1 TYR 409 HE2 -0.07 0.02 -0.05 -0.04 6.85 6.71 3n0lB1 GLU 410 H 0.23 0.17 0.11 -0.55 8.60 8.55 3n0lB1 GLU 410 HA 0.05 0.17 0.67 -0.75 4.29 4.43 3n0lB1 GLU 410 HB2 0.02 -0.03 0.10 -0.04 2.09 2.14 3n0lB1 GLU 410 HB3 0.05 0.03 0.03 -0.04 1.99 2.07 3n0lB1 GLU 410 HG2 0.12 0.04 0.04 -0.04 2.34 2.49 3n0lB1 GLU 410 HG3 0.06 -0.00 -0.02 -0.04 2.34 2.33 3n0lB1 ARG 411 H 0.04 0.19 -0.07 -0.55 8.46 8.07 3n0lB1 ARG 411 HA -0.11 0.15 0.57 -0.75 4.34 4.20 3n0lB1 ARG 411 HB2 -0.24 -0.09 0.10 -0.04 1.90 1.63 3n0lB1 ARG 411 HB3 -0.15 0.09 -0.16 -0.04 1.80 1.54 3n0lB1 ARG 411 HG2 -0.56 -0.08 -0.06 -0.04 1.67 0.93 3n0lB1 ARG 411 HG3 -0.99 0.08 -0.18 -0.04 1.67 0.53 3n0lB1 ARG 411 HD2 -0.19 -0.03 -0.03 -0.04 3.22 2.93 3n0lB1 ARG 411 HD3 -0.16 -0.02 -0.07 -0.04 3.22 2.93 3n0lB1 ALA 412 H -0.22 0.12 0.04 -0.55 8.40 7.80 3n0lB1 ALA 412 HA -0.14 0.22 0.41 -0.75 4.34 4.08 3n0lB1 ALA 412 HB3 -0.17 0.01 -0.02 -0.04 1.41 1.20 3n0lB1 PHE 414 HA -0.01 -0.10 0.04 -0.75 4.62 3.80 3n0lB1 PHE 414 HB2 -0.03 0.11 0.04 -0.04 3.15 3.22 3n0lB1 PHE 414 HB3 -0.01 0.06 0.05 -0.04 3.06 3.12 3n0lB1 PHE 414 HD2 -0.06 0.02 -0.29 -0.04 7.28 6.91 3n0lB1 PHE 414 HE2 -0.18 0.02 -0.04 -0.04 7.38 7.14 3n0lB1 PHE 414 HZ 0.12 -0.08 0.07 -0.04 7.32 7.38