============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TYR 5 0.840 14.274 13.619 0.511 -99.200 -91.000 TYR 10 0.840 5.699 5.159 8.305 -99.200 -91.000 PHE 24 1.000 2.795 13.497 5.939 -99.200 -91.000 PHE 29 1.000 6.383 15.044 -4.975 -99.200 -91.000 HIS 34 0.900 4.552 25.039 -8.445 -99.200 -91.000 PHE 38 1.000 10.010 20.300 -15.588 -99.200 -91.000 TYR 49 0.840 -5.194 23.753 -17.560 -99.200 -91.000 TRP 53 1.040 -2.460 16.291 -6.912 -99.200 -91.000 TRP6 53 1.020 -0.392 15.142 -6.638 -99.200 -91.000 PHE 65 1.000 2.369 -0.366 0.817 -99.200 -91.000 TRP 84 1.040 13.592 6.555 -16.464 -99.200 -91.000 TRP6 84 1.020 14.483 7.136 -14.311 -99.200 -91.000 HIS 100 0.900 8.430 -6.757 0.898 -99.200 -91.000 TYR 105 0.840 8.109 -7.621 4.898 -99.200 -91.000 PHE 109 1.000 -3.906 2.120 1.156 -99.200 -91.000 TYR 113 0.840 -4.934 5.433 5.416 -99.200 -91.000 PHE 117 1.000 0.448 3.982 2.597 -99.200 -91.000 HIS 118 0.900 8.436 3.563 6.144 -99.200 -91.000 PHE 119 1.000 6.922 3.384 -0.839 -99.200 -91.000 TRP 122 1.040 23.176 4.298 -2.991 -99.200 -91.000 TRP6 122 1.020 24.406 4.241 -0.971 -99.200 -91.000 PHE 124 1.000 19.877 13.352 -1.651 -99.200 -91.000 TRP 127 1.040 21.088 1.651 1.866 -99.200 -91.000 TRP6 127 1.020 19.507 1.072 0.189 -99.200 -91.000 PHE 145 1.000 1.540 10.972 -13.664 -99.200 -91.000 HIS 147 0.900 -2.150 1.472 -14.449 -99.200 -91.000 PHE 154 1.000 -4.774 2.089 -4.719 -99.200 -91.000 TRP 155 1.040 3.263 -3.043 -4.513 -99.200 -91.000 TRP6 155 1.020 5.371 -2.789 -5.573 -99.200 -91.000 TYR 163 0.840 13.477 6.942 -8.425 -99.200 -91.000 TYR 170 0.840 3.930 11.505 -9.763 -99.200 -91.000 PHE 182 1.000 18.422 -2.304 -13.274 -99.200 -91.000 PHE 185 1.000 14.079 1.346 -7.050 -99.200 -91.000 TRP 192 1.040 27.359 0.245 -20.922 -99.200 -91.000 TRP6 192 1.020 27.181 0.079 -23.270 -99.200 -91.000 TYR 193 0.840 27.732 -7.282 -19.822 -99.200 -91.000 TYR 203 0.840 21.125 -18.219 -21.733 -99.200 -91.000 PHE 233 1.000 8.678 -3.143 -40.304 -99.200 -91.000 HIS 240 0.900 8.925 0.856 -23.140 -99.200 -91.000 TYR 242 0.840 10.762 -4.242 -24.052 -99.200 -91.000 TYR 252 0.840 12.264 -25.473 -31.767 -99.200 -91.000 TRP 266 1.040 4.489 0.902 -22.491 -99.200 -91.000 TRP6 266 1.020 4.283 0.903 -24.850 -99.200 -91.000 TRP 271 1.040 9.691 -12.064 -29.605 -99.200 -91.000 TRP6 271 1.020 10.959 -11.195 -31.415 -99.200 -91.000 TRP 275 1.040 11.820 -19.687 -28.962 -99.200 -91.000 TRP6 275 1.020 11.223 -21.851 -28.173 -99.200 -91.000 TYR 280 0.840 2.406 -22.150 -36.119 -99.200 -91.000 TRP 282 1.040 6.290 -21.015 -26.467 -99.200 -91.000 TRP6 282 1.020 7.720 -21.446 -24.620 -99.200 -91.000 TYR 288 0.840 7.577 -30.182 -15.556 -99.200 -91.000 PHE 302 1.000 8.650 -9.763 -24.960 -99.200 -91.000 TRP 303 1.040 9.456 -17.441 -21.794 -99.200 -91.000 TRP6 303 1.020 11.336 -17.802 -20.389 -99.200 -91.000 PHE 306 1.000 22.010 -14.513 -25.130 -99.200 -91.000 PHE 309 1.000 18.488 -9.835 -24.816 -99.200 -91.000 PHE 313 1.000 15.213 -5.996 -26.486 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nqiA1 ASN 33 HA 0.04 -0.10 0.21 -0.75 4.76 4.16 2nqiA1 ASN 33 HB2 0.05 -0.04 0.02 -0.04 2.88 2.87 2nqiA1 ASN 33 HB3 0.06 0.08 -0.16 -0.04 2.79 2.72 2nqiA1 ASN 33 HD21 0.03 -0.02 -0.00 -0.04 7.03 6.99 2nqiA1 ASN 33 HD22 0.03 -0.00 -0.02 -0.04 7.74 7.71 2nqiA1 ALA 34 H 0.08 0.04 0.04 -0.55 8.40 8.02 2nqiA1 ALA 34 HA 0.21 0.12 0.34 -0.75 4.34 4.25 2nqiA1 ALA 34 HB3 0.18 -0.02 -0.13 -0.04 1.41 1.41 2nqiA1 ILE 35 H 0.18 0.45 0.35 -0.55 8.25 8.68 2nqiA1 ILE 35 HA 0.10 0.11 0.74 -0.75 4.18 4.38 2nqiA1 ILE 35 HB 0.08 -0.06 0.10 -0.04 1.89 1.97 2nqiA1 ILE 35 HG12 0.14 0.17 0.12 -0.04 1.49 1.88 2nqiA1 ILE 35 HG13 0.13 -0.07 -0.13 -0.04 1.21 1.10 2nqiA1 ILE 35 HG23 0.09 0.02 0.06 -0.04 0.93 1.06 2nqiA1 ILE 35 HD13 0.06 -0.00 -0.02 -0.04 0.88 0.87 2nqiA1 LYS 36 H 0.08 0.12 0.14 -0.55 8.42 8.21 2nqiA1 LYS 36 HA 0.14 0.12 0.51 -0.75 4.32 4.34 2nqiA1 LYS 36 HB2 0.05 -0.11 0.07 -0.04 1.87 1.84 2nqiA1 LYS 36 HB3 0.07 0.25 -0.22 -0.04 1.79 1.85 2nqiA1 LYS 36 HG2 0.07 -0.01 -0.03 -0.04 1.46 1.45 2nqiA1 LYS 36 HG3 0.07 0.03 0.02 -0.04 1.46 1.54 2nqiA1 LYS 36 HD2 0.03 -0.00 -0.06 -0.04 1.69 1.62 2nqiA1 LYS 36 HD3 0.03 0.02 -0.39 -0.04 1.68 1.30 2nqiA1 LYS 36 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2nqiA1 LYS 36 HE3 0.01 -0.17 -0.04 -0.04 2.99 2.74 2nqiA1 TYR 37 H 0.27 0.76 0.38 -0.55 8.29 9.15 2nqiA1 TYR 37 HA 0.09 -0.01 0.50 -0.75 4.56 4.39 2nqiA1 TYR 37 HB2 0.12 0.02 0.01 -0.04 3.06 3.17 2nqiA1 TYR 37 HB3 0.11 -0.01 0.26 -0.04 2.98 3.30 2nqiA1 TYR 37 HD2 0.15 -0.04 0.01 -0.04 7.15 7.23 2nqiA1 TYR 37 HE2 0.15 0.03 -0.07 -0.04 6.85 6.92 2nqiA1 LEU 38 H -0.14 0.16 0.25 -0.55 8.37 8.09 2nqiA1 LEU 38 HA -0.20 0.03 0.36 -0.75 4.35 3.79 2nqiA1 LEU 38 HB2 -0.24 0.14 -0.02 -0.04 1.64 1.48 2nqiA1 LEU 38 HB3 -0.20 -0.01 0.17 -0.04 1.64 1.56 2nqiA1 LEU 38 HG -1.80 -0.07 -0.27 -0.04 1.64 -0.54 2nqiA1 LEU 38 HD13 -0.28 0.02 -0.04 -0.04 0.93 0.58 2nqiA1 LEU 38 HD23 -0.38 0.01 0.04 -0.04 0.89 0.52 2nqiA1 GLY 39 H -0.01 0.55 -0.40 -0.55 8.43 8.03 2nqiA1 GLY 39 HA2 0.01 -0.02 0.23 -0.51 4.01 3.72 2nqiA1 GLY 39 HA3 -0.01 0.04 0.38 -0.51 4.01 3.91 2nqiA1 GLN 40 H 0.02 0.50 -0.52 -0.55 8.47 7.93 2nqiA1 GLN 40 HA 0.03 0.07 0.62 -0.75 4.36 4.32 2nqiA1 GLN 40 HB2 0.10 0.09 0.09 -0.04 2.15 2.39 2nqiA1 GLN 40 HB3 0.08 -0.10 -0.10 -0.04 2.02 1.87 2nqiA1 GLN 40 HG2 0.08 -0.02 -0.04 -0.04 2.40 2.37 2nqiA1 GLN 40 HG3 0.02 0.14 -0.05 -0.04 2.39 2.46 2nqiA1 GLN 40 HE21 0.29 -0.12 -0.05 -0.04 6.97 7.05 2nqiA1 GLN 40 HE22 0.25 0.00 -0.03 -0.04 7.69 7.87 2nqiA1 ASP 41 H -0.02 0.18 0.08 -0.55 8.40 8.09 2nqiA1 ASP 41 HA 0.01 0.16 0.55 -0.75 4.63 4.60 2nqiA1 ASP 41 HB2 -0.01 0.19 -0.04 -0.04 2.71 2.81 2nqiA1 ASP 41 HB3 -0.04 -0.03 0.17 -0.04 2.70 2.76 2nqiA1 TYR 42 H 0.05 0.30 0.07 -0.55 8.29 8.16 2nqiA1 TYR 42 HA -0.25 0.07 0.22 -0.75 4.56 3.84 2nqiA1 TYR 42 HB2 -0.25 0.08 -0.04 -0.04 3.06 2.81 2nqiA1 TYR 42 HB3 -0.36 -0.02 0.07 -0.04 2.98 2.62 2nqiA1 TYR 42 HD2 -0.39 -0.01 -0.19 -0.04 7.15 6.52 2nqiA1 TYR 42 HE2 -0.27 0.08 -0.24 -0.04 6.85 6.37 2nqiA1 GLU 43 H -0.12 0.13 -0.10 -0.55 8.60 7.95 2nqiA1 GLU 43 HA -0.57 0.12 0.34 -0.75 4.29 3.42 2nqiA1 ASN 44 H -0.14 0.06 -0.22 -0.55 8.53 7.69 2nqiA1 ASN 44 HA -0.12 0.07 0.45 -0.75 4.76 4.41 2nqiA1 ASN 44 HB2 -0.07 -0.02 0.08 -0.04 2.88 2.83 2nqiA1 ASN 44 HB3 -0.09 0.06 0.10 -0.04 2.79 2.82 2nqiA1 ASN 44 HD21 -0.04 0.02 0.00 -0.04 7.03 6.97 2nqiA1 ASN 44 HD22 -0.06 -0.02 0.02 -0.04 7.74 7.64 2nqiA1 LEU 45 H -0.20 0.69 -0.04 -0.55 8.37 8.27 2nqiA1 LEU 45 HA -0.14 0.01 0.43 -0.75 4.35 3.90 2nqiA1 LEU 45 HB2 -0.43 0.10 0.03 -0.04 1.64 1.30 2nqiA1 LEU 45 HB3 -0.56 -0.03 -0.05 -0.04 1.64 0.97 2nqiA1 LEU 45 HG -0.12 0.01 0.06 -0.04 1.64 1.54 2nqiA1 LEU 45 HD13 -0.18 -0.01 -0.15 -0.04 0.93 0.54 2nqiA1 LEU 45 HD23 0.05 0.00 -0.01 -0.04 0.89 0.90 2nqiA1 ARG 46 H -0.46 0.59 -0.15 -0.55 8.46 7.89 2nqiA1 ARG 46 HA -0.33 0.01 0.37 -0.75 4.34 3.63 2nqiA1 ARG 46 HB2 -0.84 0.09 0.09 -0.04 1.90 1.19 2nqiA1 ARG 46 HB3 -0.50 0.02 0.12 -0.04 1.80 1.39 2nqiA1 ARG 46 HG2 -0.29 0.03 0.00 -0.04 1.67 1.37 2nqiA1 ARG 46 HG3 -0.42 -0.09 0.05 -0.04 1.67 1.17 2nqiA1 ARG 46 HD2 -0.22 0.14 0.05 -0.04 3.22 3.14 2nqiA1 ARG 46 HD3 -0.50 -0.05 -0.02 -0.04 3.22 2.61 2nqiA1 ALA 47 H -0.23 0.67 -0.00 -0.55 8.40 8.30 2nqiA1 ALA 47 HA -0.12 0.03 0.48 -0.75 4.34 3.97 2nqiA1 ALA 47 HB3 -0.11 -0.01 0.13 -0.04 1.41 1.38 2nqiA1 ARG 48 H -0.11 0.65 -0.11 -0.55 8.46 8.33 2nqiA1 ARG 48 HA -0.05 -0.01 0.41 -0.75 4.34 3.94 2nqiA1 ARG 48 HB2 -0.06 0.08 0.13 -0.04 1.90 2.01 2nqiA1 ARG 48 HB3 -0.03 -0.04 0.01 -0.04 1.80 1.69 2nqiA1 ARG 48 HG2 -0.04 0.00 0.02 -0.04 1.67 1.61 2nqiA1 ARG 48 HG3 -0.06 0.00 0.07 -0.04 1.67 1.63 2nqiA1 ARG 48 HD2 -0.03 0.00 -0.02 -0.04 3.22 3.12 2nqiA1 ARG 48 HD3 -0.04 -0.02 -0.08 -0.04 3.22 3.03 2nqiA1 CYS 49 H -0.09 0.61 -0.10 -0.55 8.50 8.38 2nqiA1 CYS 49 HA -0.01 -0.04 0.43 -0.75 4.58 4.20 2nqiA1 CYS 49 HB2 -0.10 0.06 0.19 -0.04 2.97 3.09 2nqiA1 CYS 49 HB3 -0.03 0.27 0.00 -0.04 2.97 3.16 2nqiA1 LEU 50 H -0.09 0.53 -0.11 -0.55 8.37 8.15 2nqiA1 LEU 50 HA -0.04 0.07 0.42 -0.75 4.35 4.04 2nqiA1 LEU 50 HB2 -0.08 0.11 0.20 -0.04 1.64 1.83 2nqiA1 LEU 50 HB3 -0.04 -0.07 -0.03 -0.04 1.64 1.45 2nqiA1 LEU 50 HG -0.11 0.05 -0.08 -0.04 1.64 1.46 2nqiA1 LEU 50 HD13 -0.08 -0.03 -0.03 -0.04 0.93 0.74 2nqiA1 LEU 50 HD23 -0.03 -0.02 -0.14 -0.04 0.89 0.66 2nqiA1 GLN 51 H -0.05 0.57 -0.06 -0.55 8.47 8.39 2nqiA1 GLN 51 HA -0.02 -0.01 0.49 -0.75 4.36 4.06 2nqiA1 GLN 51 HB2 -0.03 0.01 0.13 -0.04 2.15 2.22 2nqiA1 GLN 51 HB3 -0.03 0.09 0.16 -0.04 2.02 2.20 2nqiA1 GLN 51 HG2 -0.02 0.01 -0.07 -0.04 2.40 2.28 2nqiA1 GLN 51 HG3 -0.02 -0.05 0.06 -0.04 2.39 2.34 2nqiA1 GLN 51 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.86 2nqiA1 GLN 51 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.62 2nqiA1 ASN 52 H -0.02 0.48 -0.23 -0.55 8.53 8.21 2nqiA1 ASN 52 HA -0.01 0.02 0.36 -0.75 4.76 4.37 2nqiA1 ASN 52 HB2 -0.01 0.07 0.13 -0.04 2.88 3.04 2nqiA1 ASN 52 HB3 -0.00 -0.08 0.09 -0.04 2.79 2.76 2nqiA1 ASN 52 HD21 -0.01 -0.09 -0.02 -0.04 7.03 6.87 2nqiA1 ASN 52 HD22 -0.00 -0.04 -0.07 -0.04 7.74 7.58 2nqiA1 GLY 53 H -0.01 0.30 -0.54 -0.55 8.43 7.63 2nqiA1 GLY 53 HA2 0.00 0.03 0.31 -0.51 4.01 3.84 2nqiA1 GLY 53 HA3 0.00 -0.03 0.40 -0.51 4.01 3.87 2nqiA1 VAL 54 H -0.01 0.47 -0.05 -0.55 8.24 8.10 2nqiA1 VAL 54 HA 0.01 0.15 0.86 -0.75 4.13 4.40 2nqiA1 VAL 54 HB 0.01 -0.03 0.07 -0.04 2.12 2.14 2nqiA1 VAL 54 HG13 0.01 0.05 -0.20 -0.04 0.97 0.78 2nqiA1 VAL 54 HG23 0.01 -0.02 -0.16 -0.04 0.95 0.74 2nqiA1 LEU 55 H 0.02 0.12 0.10 -0.55 8.37 8.07 2nqiA1 LEU 55 HA -0.04 0.24 0.74 -0.75 4.35 4.53 2nqiA1 LEU 55 HB2 0.05 -0.02 0.00 -0.04 1.64 1.62 2nqiA1 LEU 55 HB3 0.02 -0.03 -0.08 -0.04 1.64 1.52 2nqiA1 LEU 55 HG 0.06 0.01 -0.12 -0.04 1.64 1.54 2nqiA1 LEU 55 HD13 0.17 -0.02 -0.07 -0.04 0.93 0.97 2nqiA1 LEU 55 HD23 -0.05 0.00 -0.26 -0.04 0.89 0.55 2nqiA1 PHE 56 H 0.10 0.60 0.26 -0.55 8.34 8.75 2nqiA1 PHE 56 HA -0.03 -0.01 0.27 -0.75 4.62 4.10 2nqiA1 PHE 56 HB2 -0.08 0.05 -0.02 -0.04 3.15 3.06 2nqiA1 PHE 56 HB3 -0.02 0.12 -0.07 -0.04 3.06 3.05 2nqiA1 PHE 56 HD2 0.03 0.06 -0.13 -0.04 7.28 7.20 2nqiA1 PHE 56 HE2 0.07 -0.02 -0.22 -0.04 7.38 7.17 2nqiA1 PHE 56 HZ 0.06 -0.04 -0.13 -0.04 7.32 7.17 2nqiA1 GLN 57 H -0.38 0.22 0.18 -0.55 8.47 7.94 2nqiA1 GLN 57 HA -0.29 0.11 0.61 -0.75 4.36 4.03 2nqiA1 GLN 57 HB2 -0.19 -0.02 0.11 -0.04 2.15 2.01 2nqiA1 GLN 57 HB3 -0.19 -0.00 -0.01 -0.04 2.02 1.77 2nqiA1 GLN 57 HG2 -0.07 0.01 0.03 -0.04 2.40 2.33 2nqiA1 GLN 57 HG3 -0.07 0.14 -0.25 -0.04 2.39 2.17 2nqiA1 GLN 57 HE21 -0.04 -0.02 -0.01 -0.04 6.97 6.86 2nqiA1 GLN 57 HE22 -0.04 0.06 -0.01 -0.04 7.69 7.65 2nqiA1 ASP 58 H -0.33 0.21 0.01 -0.55 8.40 7.74 2nqiA1 ASP 58 HA -0.64 0.06 0.28 -0.75 4.63 3.58 2nqiA1 ASP 58 HB2 0.05 -0.11 -0.00 -0.04 2.71 2.61 2nqiA1 ASP 58 HB3 0.04 0.27 0.08 -0.04 2.70 3.04 2nqiA1 ASP 59 H -0.12 0.23 0.22 -0.55 8.40 8.18 2nqiA1 ASP 59 HA -0.07 0.08 0.39 -0.75 4.63 4.28 2nqiA1 ASP 59 HB2 0.01 -0.04 0.09 -0.04 2.71 2.73 2nqiA1 ASP 59 HB3 -0.01 0.03 -0.03 -0.04 2.70 2.65 2nqiA1 ALA 60 H 0.08 -0.02 -0.37 -0.55 8.40 7.54 2nqiA1 ALA 60 HA 0.07 0.12 0.45 -0.75 4.34 4.23 2nqiA1 ALA 60 HB3 0.09 0.00 -0.00 -0.04 1.41 1.46 2nqiA1 PHE 61 H 0.15 0.12 -0.52 -0.55 8.34 7.53 2nqiA1 PHE 61 HA 0.04 0.16 0.53 -0.75 4.62 4.60 2nqiA1 PHE 61 HB2 0.12 0.01 -0.20 -0.04 3.15 3.05 2nqiA1 PHE 61 HB3 0.11 -0.10 0.16 -0.04 3.06 3.18 2nqiA1 PHE 61 HD2 0.13 0.04 0.06 -0.04 7.28 7.47 2nqiA1 PHE 61 HE2 0.08 0.13 -0.14 -0.04 7.38 7.41 2nqiA1 PHE 61 HZ -0.02 -0.08 -0.13 -0.04 7.32 7.04 2nqiA1 PRO 62 HA -0.25 0.10 0.44 -0.51 4.44 4.22 2nqiA1 PRO 62 HB2 -0.23 -0.03 -0.08 -0.04 2.28 1.91 2nqiA1 PRO 62 HB3 -0.15 0.04 0.02 -0.04 2.02 1.89 2nqiA1 PRO 62 HG2 -0.13 -0.11 -0.04 -0.04 2.03 1.71 2nqiA1 PRO 62 HG3 -0.06 0.07 0.00 -0.04 2.03 2.00 2nqiA1 PRO 62 HD2 -0.05 0.09 -0.03 -0.04 3.68 3.65 2nqiA1 PRO 62 HD3 -0.00 0.26 -0.30 -0.04 3.65 3.57 2nqiA1 PRO 63 HA -2.46 0.16 0.49 -0.51 4.44 2.12 2nqiA1 PRO 63 HB2 -0.61 0.01 0.15 -0.04 2.28 1.78 2nqiA1 PRO 63 HB3 -0.46 0.01 0.05 -0.04 2.02 1.57 2nqiA1 PRO 63 HG2 -0.32 0.03 0.08 -0.04 2.03 1.78 2nqiA1 PRO 63 HG3 -0.21 0.02 0.07 -0.04 2.03 1.87 2nqiA1 PRO 63 HD2 -0.28 0.09 0.09 -0.04 3.68 3.54 2nqiA1 PRO 63 HD3 -0.29 0.05 0.15 -0.04 3.65 3.52 2nqiA1 VAL 64 H -0.77 0.60 0.06 -0.55 8.24 7.57 2nqiA1 VAL 64 HA -0.19 0.21 0.76 -0.75 4.13 4.16 2nqiA1 VAL 64 HB -0.13 -0.09 0.08 -0.04 2.12 1.93 2nqiA1 VAL 64 HG13 -0.18 0.02 -0.26 -0.04 0.97 0.51 2nqiA1 VAL 64 HG23 -0.16 -0.03 -0.21 -0.04 0.95 0.52 2nqiA1 SER 65 H -0.01 0.19 0.13 -0.55 8.46 8.23 2nqiA1 SER 65 HA 0.24 0.08 0.27 -0.75 4.49 4.33 2nqiA1 SER 65 HB2 0.02 0.06 -0.11 -0.04 3.95 3.88 2nqiA1 SER 65 HB3 0.05 0.08 0.06 -0.04 3.93 4.08 2nqiA1 HIS 66 H -0.14 0.05 -0.18 -0.55 8.41 7.59 2nqiA1 HIS 66 HA 0.12 0.23 0.52 -0.75 4.63 4.75 2nqiA1 HIS 66 HB2 0.01 -0.02 0.03 -0.04 3.26 3.24 2nqiA1 HIS 66 HB3 0.07 0.08 0.05 -0.04 3.20 3.36 2nqiA1 HIS 66 HD2 0.10 0.10 0.05 -0.04 6.97 7.17 2nqiA1 HIS 66 HE1 0.03 -0.00 0.02 -0.04 7.75 7.75 2nqiA1 SER 67 H 0.05 0.37 -0.24 -0.55 8.46 8.09 2nqiA1 SER 67 HA 0.02 0.22 0.66 -0.75 4.49 4.64 2nqiA1 SER 67 HB2 -0.27 0.07 0.14 -0.04 3.95 3.84 2nqiA1 SER 67 HB3 -1.42 -0.06 0.05 -0.04 3.93 2.47 2nqiA1 LEU 68 H 0.34 0.29 -0.17 -0.55 8.37 8.28 2nqiA1 LEU 68 HA 0.54 -0.01 0.56 -0.75 4.35 4.68 2nqiA1 LEU 68 HB2 0.21 0.29 0.21 -0.04 1.64 2.31 2nqiA1 LEU 68 HB3 0.19 -0.13 -0.02 -0.04 1.64 1.64 2nqiA1 LEU 68 HG 0.58 0.03 -0.07 -0.04 1.64 2.15 2nqiA1 LEU 68 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.90 2nqiA1 LEU 68 HD23 -0.13 -0.02 -0.08 -0.04 0.89 0.62 2nqiA1 GLY 69 H 0.22 0.75 0.14 -0.55 8.43 8.99 2nqiA1 GLY 69 HA2 0.32 0.05 0.12 -0.51 4.01 4.00 2nqiA1 GLY 69 HA3 0.01 -0.22 0.48 -0.51 4.01 3.78 2nqiA1 PHE 70 H -0.54 -0.26 0.03 -0.55 8.34 7.01 2nqiA1 PHE 70 HA 0.12 0.26 0.80 -0.75 4.62 5.05 2nqiA1 PHE 70 HB2 0.06 0.04 -0.03 -0.04 3.15 3.18 2nqiA1 PHE 70 HB3 0.08 0.15 -0.19 -0.04 3.06 3.06 2nqiA1 PHE 70 HD2 0.07 0.04 -0.16 -0.04 7.28 7.19 2nqiA1 PHE 70 HE2 0.05 0.02 -0.10 -0.04 7.38 7.31 2nqiA1 PHE 70 HZ 0.04 0.11 -0.08 -0.04 7.32 7.36 2nqiA1 LYS 71 H -0.65 -0.22 0.06 -0.55 8.42 7.05 2nqiA1 LYS 71 HA -0.01 0.29 0.85 -0.75 4.32 4.69 2nqiA1 LYS 71 HB2 0.10 0.12 -0.04 -0.04 1.87 2.01 2nqiA1 LYS 71 HB3 -0.37 -0.10 0.20 -0.04 1.79 1.48 2nqiA1 LYS 71 HG2 -0.06 -0.06 0.01 -0.04 1.46 1.31 2nqiA1 LYS 71 HG3 -0.01 0.05 -0.07 -0.04 1.46 1.39 2nqiA1 LYS 71 HD2 0.09 0.04 -0.00 -0.04 1.69 1.78 2nqiA1 LYS 71 HD3 0.10 0.01 0.01 -0.04 1.68 1.76 2nqiA1 LYS 71 HE2 0.05 0.03 0.00 -0.04 2.99 3.03 2nqiA1 LYS 71 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2nqiA1 GLU 72 H -0.23 0.20 0.16 -0.55 8.60 8.18 2nqiA1 GLU 72 HA -0.08 0.12 0.58 -0.75 4.29 4.16 2nqiA1 GLU 72 HB2 -0.15 -0.04 0.11 -0.04 2.09 1.97 2nqiA1 GLU 72 HB3 -0.07 0.07 0.05 -0.04 1.99 2.00 2nqiA1 GLU 72 HG2 -0.06 0.02 0.10 -0.04 2.34 2.35 2nqiA1 GLU 72 HG3 -0.10 0.00 0.12 -0.04 2.34 2.32 2nqiA1 LEU 73 H -0.22 -0.14 -0.25 -0.55 8.37 7.21 2nqiA1 LEU 73 HA -0.05 0.22 0.71 -0.75 4.35 4.48 2nqiA1 LEU 73 HB2 -0.04 -0.11 -0.13 -0.04 1.64 1.33 2nqiA1 LEU 73 HB3 0.07 0.05 -0.16 -0.04 1.64 1.56 2nqiA1 LEU 73 HG -0.01 0.00 -0.29 -0.04 1.64 1.30 2nqiA1 LEU 73 HD13 0.02 0.02 -0.07 -0.04 0.93 0.86 2nqiA1 LEU 73 HD23 0.10 0.01 -0.11 -0.04 0.89 0.85 2nqiA1 GLY 74 H -0.09 0.34 -0.72 -0.55 8.43 7.42 2nqiA1 GLY 74 HA2 0.06 0.27 0.06 -0.51 4.01 3.88 2nqiA1 GLY 74 HA3 0.00 0.17 -0.11 -0.51 4.01 3.56 2nqiA1 PRO 75 HA -0.04 0.09 0.28 -0.51 4.44 4.26 2nqiA1 PRO 75 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 2nqiA1 PRO 75 HB3 -0.07 -0.02 0.10 -0.04 2.02 1.99 2nqiA1 PRO 75 HG2 0.06 0.03 0.05 -0.04 2.03 2.13 2nqiA1 PRO 75 HG3 0.11 0.06 0.08 -0.04 2.03 2.23 2nqiA1 PRO 75 HD2 0.07 0.14 0.15 -0.04 3.68 4.00 2nqiA1 PRO 75 HD3 0.13 0.20 0.18 -0.04 3.65 4.13 2nqiA1 ASN 76 H -0.06 0.06 -0.47 -0.55 8.53 7.52 2nqiA1 ASN 76 HA -0.09 0.26 0.84 -0.75 4.76 5.02 2nqiA1 ASN 76 HB2 0.00 -0.01 0.04 -0.04 2.88 2.87 2nqiA1 ASN 76 HB3 0.05 0.01 0.13 -0.04 2.79 2.94 2nqiA1 ASN 76 HD21 0.08 -0.01 -0.12 -0.04 7.03 6.94 2nqiA1 ASN 76 HD22 0.15 0.10 -0.09 -0.04 7.74 7.85 2nqiA1 SER 77 H -0.40 0.37 -0.33 -0.55 8.46 7.56 2nqiA1 SER 77 HA -0.17 0.19 0.81 -0.75 4.49 4.56 2nqiA1 SER 77 HB2 -0.12 -0.02 0.09 -0.04 3.95 3.86 2nqiA1 SER 77 HB3 -0.12 0.10 -0.10 -0.04 3.93 3.77 2nqiA1 SER 78 H -0.08 0.17 0.15 -0.55 8.46 8.15 2nqiA1 SER 78 HA 0.12 0.10 0.46 -0.75 4.49 4.41 2nqiA1 SER 78 HB2 -0.02 -0.05 0.11 -0.04 3.95 3.95 2nqiA1 SER 78 HB3 0.03 0.05 0.00 -0.04 3.93 3.97 2nqiA1 LYS 79 H -0.07 0.09 -0.09 -0.55 8.42 7.79 2nqiA1 LYS 79 HA -0.04 0.06 0.35 -0.75 4.32 3.94 2nqiA1 LYS 79 HB2 -0.05 0.17 0.16 -0.04 1.87 2.11 2nqiA1 LYS 79 HB3 -0.02 0.03 -0.01 -0.04 1.79 1.75 2nqiA1 LYS 79 HG2 -0.03 0.03 0.03 -0.04 1.46 1.45 2nqiA1 LYS 79 HG3 -0.03 -0.10 0.07 -0.04 1.46 1.36 2nqiA1 LYS 79 HD2 -0.03 0.04 0.04 -0.04 1.69 1.70 2nqiA1 LYS 79 HD3 0.00 0.02 -0.03 -0.04 1.68 1.64 2nqiA1 LYS 79 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2nqiA1 LYS 79 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95 2nqiA1 THR 80 H -0.13 0.04 -0.29 -0.55 8.28 7.36 2nqiA1 THR 80 HA -0.05 0.01 0.30 -0.75 4.39 3.90 2nqiA1 THR 80 HB -0.24 0.03 0.02 -0.04 4.32 4.09 2nqiA1 THR 80 HG23 0.01 -0.02 -0.16 -0.04 1.22 1.01 2nqiA1 TYR 81 H -0.34 0.44 -0.07 -0.55 8.29 7.78 2nqiA1 TYR 81 HA -0.00 -0.01 0.40 -0.75 4.56 4.19 2nqiA1 TYR 81 HB2 -0.02 0.15 0.10 -0.04 3.06 3.25 2nqiA1 TYR 81 HB3 -0.01 -0.06 -0.04 -0.04 2.98 2.82 2nqiA1 TYR 81 HD2 -0.00 -0.05 -0.05 -0.04 7.15 7.01 2nqiA1 TYR 81 HE2 0.00 0.00 -0.08 -0.04 6.85 6.74 2nqiA1 GLY 82 H 0.04 0.34 -0.31 -0.55 8.43 7.96 2nqiA1 GLY 82 HA2 0.01 0.01 0.57 -0.51 4.01 4.09 2nqiA1 GLY 82 HA3 -0.02 -0.07 0.33 -0.51 4.01 3.74 2nqiA1 ILE 83 H -0.02 0.71 -0.15 -0.55 8.25 8.24 2nqiA1 ILE 83 HA -0.17 0.25 0.41 -0.75 4.18 3.91 2nqiA1 ILE 83 HB -0.13 0.12 0.18 -0.04 1.89 2.01 2nqiA1 ILE 83 HG12 -0.33 -0.03 -0.16 -0.04 1.49 0.93 2nqiA1 ILE 83 HG13 -0.17 0.13 -0.04 -0.04 1.21 1.10 2nqiA1 ILE 83 HG23 -0.51 -0.06 -0.17 -0.04 0.93 0.15 2nqiA1 ILE 83 HD13 -0.27 -0.06 -0.12 -0.04 0.88 0.39 2nqiA1 LYS 84 H -0.13 0.57 0.40 -0.55 8.42 8.70 2nqiA1 LYS 84 HA 0.06 0.17 0.83 -0.75 4.32 4.63 2nqiA1 LYS 84 HB2 -0.02 -0.08 0.04 -0.04 1.87 1.77 2nqiA1 LYS 84 HB3 0.05 0.03 -0.05 -0.04 1.79 1.77 2nqiA1 LYS 84 HG2 0.04 0.03 -0.00 -0.04 1.46 1.48 2nqiA1 LYS 84 HG3 -0.01 0.09 -0.26 -0.04 1.46 1.24 2nqiA1 LYS 84 HD2 -0.01 -0.08 -0.02 -0.04 1.69 1.53 2nqiA1 LYS 84 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.61 2nqiA1 LYS 84 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2nqiA1 LYS 84 HE3 -0.00 0.04 -0.04 -0.04 2.99 2.95 2nqiA1 TRP 85 H 0.37 0.18 0.07 -0.55 7.97 8.04 2nqiA1 TRP 85 HA 0.02 0.30 0.50 -0.75 4.62 4.69 2nqiA1 TRP 85 HB2 0.01 0.02 0.12 -0.04 3.23 3.34 2nqiA1 TRP 85 HB3 0.04 -0.05 -0.14 -0.04 3.23 3.04 2nqiA1 TRP 85 HD1 -0.00 0.03 -0.11 -0.04 7.22 7.09 2nqiA1 TRP 85 HE1 -0.00 -0.06 -0.39 -0.04 10.20 9.70 2nqiA1 TRP 85 HE3 0.10 -0.03 -0.62 -0.04 7.59 7.00 2nqiA1 TRP 85 HZ2 0.04 -0.01 -0.16 -0.04 7.44 7.27 2nqiA1 TRP 85 HZ3 0.24 0.14 -0.11 -0.04 7.13 7.36 2nqiA1 TRP 85 HH2 0.17 0.02 -0.16 -0.04 7.19 7.18 2nqiA1 LYS 86 H 0.13 0.63 0.32 -0.55 8.42 8.94 2nqiA1 LYS 86 HA 0.12 0.09 0.74 -0.75 4.32 4.52 2nqiA1 LYS 86 HB2 0.03 0.02 -0.08 -0.04 1.87 1.80 2nqiA1 LYS 86 HB3 0.04 0.02 -0.08 -0.04 1.79 1.73 2nqiA1 LYS 86 HG2 0.06 0.09 -0.20 -0.04 1.46 1.36 2nqiA1 LYS 86 HG3 0.03 0.02 -0.54 -0.04 1.46 0.93 2nqiA1 LYS 86 HD2 -0.00 -0.05 -0.16 -0.04 1.69 1.44 2nqiA1 LYS 86 HD3 0.02 0.04 -0.14 -0.04 1.68 1.56 2nqiA1 LYS 86 HE2 0.02 0.02 -0.08 -0.04 2.99 2.91 2nqiA1 LYS 86 HE3 0.02 -0.00 -0.14 -0.04 2.99 2.82 2nqiA1 ARG 87 H 0.11 0.13 0.11 -0.55 8.46 8.26 2nqiA1 ARG 87 HA 0.15 0.58 0.69 -0.75 4.34 5.01 2nqiA1 ARG 87 HB2 0.14 -0.04 0.06 -0.04 1.90 2.01 2nqiA1 ARG 87 HB3 0.25 -0.02 0.03 -0.04 1.80 2.02 2nqiA1 ARG 87 HG2 0.23 -0.01 -0.38 -0.04 1.67 1.48 2nqiA1 ARG 87 HG3 0.16 -0.01 -0.06 -0.04 1.67 1.72 2nqiA1 ARG 87 HD2 0.18 0.02 -0.05 -0.04 3.22 3.33 2nqiA1 ARG 87 HD3 0.27 -0.04 -0.05 -0.04 3.22 3.36 2nqiA1 PRO 88 HA -0.52 0.12 0.43 -0.51 4.44 3.96 2nqiA1 PRO 88 HB2 -1.21 0.01 -0.09 -0.04 2.28 0.95 2nqiA1 PRO 88 HB3 -2.53 0.05 0.03 -0.04 2.02 -0.47 2nqiA1 PRO 88 HG2 -0.11 -0.01 -0.00 -0.04 2.03 1.87 2nqiA1 PRO 88 HG3 -0.75 0.09 0.04 -0.04 2.03 1.37 2nqiA1 PRO 88 HD2 0.26 -0.01 0.19 -0.04 3.68 4.07 2nqiA1 PRO 88 HD3 0.09 0.53 0.32 -0.04 3.65 4.54 2nqiA1 THR 89 H -0.04 0.04 -0.49 -0.55 8.28 7.24 2nqiA1 THR 89 HA -0.16 0.24 0.46 -0.75 4.39 4.17 2nqiA1 THR 89 HB 0.03 0.08 0.05 -0.04 4.32 4.44 2nqiA1 THR 89 HG23 -0.22 0.01 -0.01 -0.04 1.22 0.96 2nqiA1 GLU 90 H -0.02 0.38 -0.32 -0.55 8.60 8.10 2nqiA1 GLU 90 HA 0.01 0.17 0.73 -0.75 4.29 4.45 2nqiA1 GLU 90 HB2 0.03 0.04 0.07 -0.04 2.09 2.19 2nqiA1 GLU 90 HB3 0.03 0.01 0.07 -0.04 1.99 2.06 2nqiA1 GLU 90 HG2 0.06 0.08 -0.06 -0.04 2.34 2.38 2nqiA1 GLU 90 HG3 0.08 -0.14 -0.07 -0.04 2.34 2.17 2nqiA1 LEU 91 H -0.07 0.11 -0.22 -0.55 8.37 7.64 2nqiA1 LEU 91 HA -0.01 0.06 0.38 -0.75 4.35 4.03 2nqiA1 LEU 91 HB2 -0.08 -0.00 0.13 -0.04 1.64 1.65 2nqiA1 LEU 91 HB3 0.03 0.04 -0.02 -0.04 1.64 1.65 2nqiA1 LEU 91 HG -0.02 0.03 -0.22 -0.04 1.64 1.39 2nqiA1 LEU 91 HD13 0.04 -0.01 -0.18 -0.04 0.93 0.74 2nqiA1 LEU 91 HD23 -0.00 0.05 -0.12 -0.04 0.89 0.77 2nqiA1 LEU 92 H -0.08 0.45 -0.01 -0.55 8.37 8.18 2nqiA1 LEU 92 HA -0.01 0.15 0.86 -0.75 4.35 4.60 2nqiA1 LEU 92 HB2 -0.05 0.08 -0.04 -0.04 1.64 1.58 2nqiA1 LEU 92 HB3 0.01 -0.19 -0.06 -0.04 1.64 1.36 2nqiA1 LEU 92 HG 0.07 -0.04 -0.33 -0.04 1.64 1.30 2nqiA1 LEU 92 HD13 0.22 0.03 -0.03 -0.04 0.93 1.10 2nqiA1 LEU 92 HD23 0.03 0.04 -0.05 -0.04 0.89 0.87 2nqiA1 SER 93 H -0.01 0.10 0.11 -0.55 8.46 8.12 2nqiA1 SER 93 HA -0.01 0.18 0.66 -0.75 4.49 4.56 2nqiA1 ASN 94 H -0.01 0.00 -0.15 -0.55 8.53 7.84 2nqiA1 ASN 94 HA -0.00 0.27 0.82 -0.75 4.76 5.09 2nqiA1 ASN 94 HB2 0.02 -0.01 -0.11 -0.04 2.88 2.73 2nqiA1 ASN 94 HB3 0.02 -0.05 0.11 -0.04 2.79 2.83 2nqiA1 ASN 94 HD21 0.06 -0.03 -0.02 -0.04 7.03 6.99 2nqiA1 ASN 94 HD22 0.04 -0.03 0.02 -0.04 7.74 7.72 2nqiA1 PRO 95 HA 0.04 0.11 0.47 -0.51 4.44 4.56 2nqiA1 PRO 95 HB2 -1.54 -0.06 -0.18 -0.04 2.28 0.45 2nqiA1 PRO 95 HB3 -0.64 0.09 -0.05 -0.04 2.02 1.38 2nqiA1 PRO 95 HG2 -0.50 -0.04 -0.07 -0.04 2.03 1.38 2nqiA1 PRO 95 HG3 -0.46 0.02 -0.39 -0.04 2.03 1.16 2nqiA1 PRO 95 HD2 -0.11 0.21 -0.16 -0.04 3.68 3.58 2nqiA1 PRO 95 HD3 -0.14 0.26 -0.41 -0.04 3.65 3.32 2nqiA1 GLN 96 H 0.24 0.70 0.32 -0.55 8.47 9.19 2nqiA1 GLN 96 HA 0.42 0.05 0.89 -0.75 4.36 4.96 2nqiA1 GLN 96 HB2 0.18 0.08 -0.03 -0.04 2.15 2.34 2nqiA1 GLN 96 HB3 0.24 -0.01 -0.10 -0.04 2.02 2.10 2nqiA1 GLN 96 HG2 0.12 0.23 -0.35 -0.04 2.40 2.36 2nqiA1 GLN 96 HG3 0.12 -0.06 -0.07 -0.04 2.39 2.33 2nqiA1 GLN 96 HE21 0.13 -0.08 -0.01 -0.04 6.97 6.96 2nqiA1 GLN 96 HE22 0.10 0.09 -0.13 -0.04 7.69 7.71 2nqiA1 PHE 97 H 0.67 0.13 0.16 -0.55 8.34 8.76 2nqiA1 PHE 97 HA 0.56 0.03 0.58 -0.75 4.62 5.04 2nqiA1 PHE 97 HB2 0.22 -0.06 0.04 -0.04 3.15 3.30 2nqiA1 PHE 97 HB3 0.25 0.06 0.22 -0.04 3.06 3.55 2nqiA1 PHE 97 HD2 -0.04 -0.02 -0.08 -0.04 7.28 7.09 2nqiA1 PHE 97 HE2 0.07 0.09 -0.07 -0.04 7.38 7.43 2nqiA1 PHE 97 HZ 0.15 0.12 -0.01 -0.04 7.32 7.54 2nqiA1 ILE 98 H 0.36 0.19 0.10 -0.55 8.25 8.35 2nqiA1 ILE 98 HA 0.25 0.15 0.85 -0.75 4.18 4.68 2nqiA1 ILE 98 HB 0.17 -0.00 0.03 -0.04 1.89 2.05 2nqiA1 ILE 98 HG12 -0.60 0.02 -0.08 -0.04 1.49 0.80 2nqiA1 ILE 98 HG13 -0.24 -0.03 -0.55 -0.04 1.21 0.35 2nqiA1 ILE 98 HG23 -0.00 0.02 -0.37 -0.04 0.93 0.54 2nqiA1 ILE 98 HD13 0.04 0.02 -0.06 -0.04 0.88 0.84 2nqiA1 VAL 99 H 0.16 0.34 0.07 -0.55 8.24 8.26 2nqiA1 VAL 99 HA 0.10 0.16 0.84 -0.75 4.13 4.47 2nqiA1 VAL 99 HB 0.07 0.00 0.04 -0.04 2.12 2.19 2nqiA1 VAL 99 HG13 0.06 0.01 -0.08 -0.04 0.97 0.91 2nqiA1 VAL 99 HG23 0.10 -0.00 -0.26 -0.04 0.95 0.75 2nqiA1 ASP 100 H 0.06 0.14 0.07 -0.55 8.40 8.13 2nqiA1 ASP 100 HA 0.04 0.00 0.32 -0.75 4.63 4.24 2nqiA1 ASP 100 HB2 0.04 0.00 -0.00 -0.04 2.71 2.71 2nqiA1 ASP 100 HB3 0.03 0.00 0.22 -0.04 2.70 2.91 2nqiA1 GLY 101 H 0.04 -0.06 -0.36 -0.55 8.43 7.51 2nqiA1 GLY 101 HA2 -0.00 -0.02 0.26 -0.51 4.01 3.73 2nqiA1 GLY 101 HA3 0.00 0.20 0.44 -0.51 4.01 4.15 2nqiA1 ALA 102 H -0.17 0.17 0.06 -0.55 8.40 7.91 2nqiA1 ALA 102 HA -0.31 0.05 0.75 -0.75 4.34 4.07 2nqiA1 ALA 102 HB3 -1.32 0.02 0.09 -0.04 1.41 0.15 2nqiA1 THR 103 H 0.25 0.17 0.08 -0.55 8.28 8.23 2nqiA1 THR 103 HA 0.00 0.36 0.97 -0.75 4.39 4.96 2nqiA1 THR 103 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 2nqiA1 THR 103 HG23 0.00 0.03 -0.26 -0.04 1.22 0.95 2nqiA1 ARG 104 H 0.02 0.23 0.12 -0.55 8.46 8.28 2nqiA1 ARG 104 HA 0.05 0.11 0.35 -0.75 4.34 4.10 2nqiA1 ARG 104 HB2 -0.02 -0.01 0.08 -0.04 1.90 1.91 2nqiA1 ARG 104 HB3 -0.01 0.21 0.12 -0.04 1.80 2.08 2nqiA1 ARG 104 HG2 -0.02 -0.09 0.08 -0.04 1.67 1.61 2nqiA1 ARG 104 HG3 -0.03 0.02 -0.12 -0.04 1.67 1.50 2nqiA1 ARG 104 HD2 -0.07 -0.03 -0.09 -0.04 3.22 2.99 2nqiA1 ARG 104 HD3 -0.05 0.09 -0.02 -0.04 3.22 3.20 2nqiA1 THR 105 H 0.02 0.08 -0.24 -0.55 8.28 7.59 2nqiA1 THR 105 HA -0.01 0.21 0.42 -0.75 4.39 4.26 2nqiA1 THR 105 HB 0.00 0.00 0.10 -0.04 4.32 4.38 2nqiA1 THR 105 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 2nqiA1 ASP 106 H 0.06 0.38 -0.43 -0.55 8.40 7.86 2nqiA1 ASP 106 HA -0.09 -0.14 0.64 -0.75 4.63 4.28 2nqiA1 ASP 106 HB2 0.18 0.19 0.04 -0.04 2.71 3.08 2nqiA1 ASP 106 HB3 -0.20 -0.12 0.14 -0.04 2.70 2.48 2nqiA1 ILE 107 H -0.09 0.43 -0.55 -0.55 8.25 7.49 2nqiA1 ILE 107 HA -0.28 0.06 0.73 -0.75 4.18 3.93 2nqiA1 ILE 107 HB -0.09 0.12 0.22 -0.04 1.89 2.10 2nqiA1 ILE 107 HG12 -0.03 0.03 -0.13 -0.04 1.49 1.32 2nqiA1 ILE 107 HG13 -0.04 -0.06 -0.17 -0.04 1.21 0.90 2nqiA1 ILE 107 HG23 -0.15 0.02 -0.04 -0.04 0.93 0.72 2nqiA1 ILE 107 HD13 -0.39 0.02 -0.33 -0.04 0.88 0.13 2nqiA1 CYS 108 H -0.34 0.52 0.10 -0.55 8.50 8.23 2nqiA1 CYS 108 HA -0.12 0.23 0.72 -0.75 4.58 4.65 2nqiA1 CYS 108 HB2 -0.70 0.08 -0.02 -0.04 2.97 2.29 2nqiA1 CYS 108 HB3 -0.26 0.09 -0.08 -0.04 2.97 2.68 2nqiA1 GLN 109 H 0.00 0.49 0.19 -0.55 8.47 8.61 2nqiA1 GLN 109 HA -0.07 -0.16 0.14 -0.75 4.36 3.52 2nqiA1 GLN 109 HB2 0.09 -0.08 -0.06 -0.04 2.15 2.06 2nqiA1 GLN 109 HB3 0.28 -0.01 0.00 -0.04 2.02 2.25 2nqiA1 GLN 109 HG2 0.08 0.28 -0.10 -0.04 2.40 2.62 2nqiA1 GLN 109 HG3 0.06 -0.13 0.01 -0.04 2.39 2.29 2nqiA1 GLN 109 HE21 0.28 -0.24 0.07 -0.04 6.97 7.03 2nqiA1 GLN 109 HE22 0.15 0.43 0.17 -0.04 7.69 8.40 2nqiA1 GLY 110 H 0.03 -0.14 -0.14 -0.55 8.43 7.63 2nqiA1 GLY 110 HA2 0.07 0.23 0.77 -0.51 4.01 4.57 2nqiA1 GLY 110 HA3 0.10 0.27 0.34 -0.51 4.01 4.21 2nqiA1 ALA 111 H 0.08 0.78 0.23 -0.55 8.40 8.95 2nqiA1 ALA 111 HA 0.00 0.08 0.40 -0.75 4.34 4.07 2nqiA1 ALA 111 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 2nqiA1 LEU 112 H 0.06 0.60 -0.01 -0.55 8.37 8.47 2nqiA1 LEU 112 HA 0.00 0.12 0.65 -0.75 4.35 4.36 2nqiA1 LEU 112 HB2 -0.32 0.12 -0.34 -0.04 1.64 1.06 2nqiA1 LEU 112 HB3 -0.08 -0.09 -0.13 -0.04 1.64 1.30 2nqiA1 LEU 112 HG -0.07 -0.09 -0.28 -0.04 1.64 1.16 2nqiA1 LEU 112 HD13 -0.21 0.03 -0.07 -0.04 0.93 0.64 2nqiA1 LEU 112 HD23 -0.36 0.04 -0.08 -0.04 0.89 0.44 2nqiA1 GLY 113 H 0.05 0.21 0.08 -0.55 8.43 8.22 2nqiA1 GLY 113 HA2 0.14 0.13 0.42 -0.51 4.01 4.19 2nqiA1 GLY 113 HA3 0.13 0.06 0.44 -0.51 4.01 4.13 2nqiA1 ASP 114 H 0.01 0.53 -0.43 -0.55 8.40 7.96 2nqiA1 ASP 114 HA -0.07 0.29 0.77 -0.75 4.63 4.87 2nqiA1 ASP 114 HB2 -0.54 -0.03 0.10 -0.04 2.71 2.19 2nqiA1 ASP 114 HB3 -0.09 0.09 -0.22 -0.04 2.70 2.44 2nqiA1 CYS 115 H 0.09 0.23 -0.30 -0.55 8.50 7.97 2nqiA1 CYS 115 HA -0.09 0.10 0.33 -0.75 4.58 4.17 2nqiA1 CYS 115 HB2 -0.44 0.14 0.14 -0.04 2.97 2.76 2nqiA1 CYS 115 HB3 0.14 0.10 0.14 -0.04 2.97 3.30 2nqiA1 TRP 116 H 0.19 0.16 -0.23 -0.55 7.97 7.54 2nqiA1 TRP 116 HA -0.18 0.02 0.36 -0.75 4.62 4.07 2nqiA1 TRP 116 HB2 -0.17 -0.10 -0.43 -0.04 3.23 2.49 2nqiA1 TRP 116 HB3 -0.12 0.09 -0.10 -0.04 3.23 3.06 2nqiA1 TRP 116 HD1 -0.05 -0.01 0.08 -0.04 7.22 7.21 2nqiA1 TRP 116 HE1 -0.02 0.62 -0.00 -0.04 10.20 10.75 2nqiA1 TRP 116 HE3 -0.17 -0.06 -0.42 -0.04 7.59 6.89 2nqiA1 TRP 116 HZ2 0.03 0.13 -0.01 -0.04 7.44 7.55 2nqiA1 TRP 116 HZ3 -0.03 0.01 -0.15 -0.04 7.13 6.92 2nqiA1 TRP 116 HH2 0.19 0.10 -0.08 -0.04 7.19 7.37 2nqiA1 LEU 117 H -1.56 0.24 -0.24 -0.55 8.37 6.25 2nqiA1 LEU 117 HA -0.71 0.04 0.47 -0.75 4.35 3.40 2nqiA1 LEU 117 HB2 -2.13 0.01 0.03 -0.04 1.64 -0.48 2nqiA1 LEU 117 HB3 -1.14 0.13 0.14 -0.04 1.64 0.72 2nqiA1 LEU 117 HG -0.52 -0.01 -0.36 -0.04 1.64 0.71 2nqiA1 LEU 117 HD13 -1.25 0.00 -0.04 -0.04 0.93 -0.40 2nqiA1 LEU 117 HD23 -0.46 0.01 -0.05 -0.04 0.89 0.36 2nqiA1 LEU 118 H -0.42 0.48 -0.05 -0.55 8.37 7.83 2nqiA1 LEU 118 HA -0.20 0.05 0.47 -0.75 4.35 3.92 2nqiA1 LEU 118 HB2 -0.16 0.03 0.07 -0.04 1.64 1.53 2nqiA1 LEU 118 HB3 -0.14 0.07 -0.02 -0.04 1.64 1.50 2nqiA1 LEU 118 HG -0.24 0.11 -0.06 -0.04 1.64 1.40 2nqiA1 LEU 118 HD13 -0.10 -0.00 -0.14 -0.04 0.93 0.65 2nqiA1 LEU 118 HD23 -0.21 -0.01 -0.11 -0.04 0.89 0.52 2nqiA1 ALA 119 H -0.18 0.69 -0.08 -0.55 8.40 8.29 2nqiA1 ALA 119 HA -0.07 0.06 0.47 -0.75 4.34 4.04 2nqiA1 ALA 119 HB3 -0.10 0.03 -0.14 -0.04 1.41 1.15 2nqiA1 ALA 120 H -0.09 0.32 -0.35 -0.55 8.40 7.72 2nqiA1 ALA 120 HA 0.42 0.00 0.45 -0.75 4.34 4.46 2nqiA1 ALA 120 HB3 0.10 0.04 0.00 -0.04 1.41 1.52 2nqiA1 ILE 121 H 0.02 0.49 -0.08 -0.55 8.25 8.14 2nqiA1 ILE 121 HA -0.16 0.06 0.47 -0.75 4.18 3.80 2nqiA1 ILE 121 HB -0.11 0.03 0.09 -0.04 1.89 1.87 2nqiA1 ILE 121 HG12 -0.29 0.02 -0.05 -0.04 1.49 1.13 2nqiA1 ILE 121 HG13 0.06 0.16 0.02 -0.04 1.21 1.41 2nqiA1 ILE 121 HG23 -0.01 -0.01 -0.20 -0.04 0.93 0.68 2nqiA1 ILE 121 HD13 -0.15 -0.03 -0.14 -0.04 0.88 0.52 2nqiA1 ALA 122 H -0.03 0.65 -0.07 -0.55 8.40 8.40 2nqiA1 ALA 122 HA 0.02 -0.01 0.48 -0.75 4.34 4.08 2nqiA1 ALA 122 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 2nqiA1 SER 123 H 0.07 0.49 -0.15 -0.55 8.46 8.32 2nqiA1 SER 123 HA -0.01 0.04 0.50 -0.75 4.49 4.26 2nqiA1 SER 123 HB2 0.27 0.04 0.21 -0.04 3.95 4.43 2nqiA1 SER 123 HB3 0.00 -0.08 0.10 -0.04 3.93 3.90 2nqiA1 LEU 124 H 0.05 0.65 -0.09 -0.55 8.37 8.44 2nqiA1 LEU 124 HA -0.04 -0.01 0.41 -0.75 4.35 3.96 2nqiA1 LEU 124 HB2 -0.07 0.01 0.10 -0.04 1.64 1.64 2nqiA1 LEU 124 HB3 -0.14 0.22 0.18 -0.04 1.64 1.86 2nqiA1 LEU 124 HG -0.22 -0.04 -0.20 -0.04 1.64 1.14 2nqiA1 LEU 124 HD13 -0.05 0.02 -0.15 -0.04 0.93 0.71 2nqiA1 LEU 124 HD23 -0.73 -0.01 -0.02 -0.04 0.89 0.09 2nqiA1 THR 125 H -0.05 0.43 -0.28 -0.55 8.28 7.83 2nqiA1 THR 125 HA -0.18 0.01 0.34 -0.75 4.39 3.81 2nqiA1 THR 125 HB -0.08 0.13 0.11 -0.04 4.32 4.44 2nqiA1 THR 125 HG23 0.07 0.09 -0.20 -0.04 1.22 1.14 2nqiA1 LEU 126 H -0.06 0.55 -0.33 -0.55 8.37 7.99 2nqiA1 LEU 126 HA -0.05 0.01 0.69 -0.75 4.35 4.23 2nqiA1 LEU 126 HB2 -0.06 0.15 0.11 -0.04 1.64 1.79 2nqiA1 LEU 126 HB3 -0.06 -0.06 0.21 -0.04 1.64 1.69 2nqiA1 LEU 126 HG -0.05 0.06 0.12 -0.04 1.64 1.73 2nqiA1 LEU 126 HD13 -0.08 -0.02 0.13 -0.04 0.93 0.92 2nqiA1 LEU 126 HD23 -0.06 -0.03 0.06 -0.04 0.89 0.82 2nqiA1 ASN 127 H -0.08 0.61 -0.23 -0.55 8.53 8.29 2nqiA1 ASN 127 HA -0.05 0.13 1.01 -0.75 4.76 5.11 2nqiA1 ASN 127 HB2 -0.06 0.17 0.06 -0.04 2.88 3.01 2nqiA1 ASN 127 HB3 -0.06 0.03 0.27 -0.04 2.79 2.99 2nqiA1 ASN 127 HD21 -0.03 -0.07 0.08 -0.04 7.03 6.97 2nqiA1 ASN 127 HD22 -0.05 0.57 0.19 -0.04 7.74 8.41 2nqiA1 GLU 128 H -0.04 0.25 0.00 -0.55 8.60 8.27 2nqiA1 GLU 128 HA -0.07 0.12 0.33 -0.75 4.29 3.91 2nqiA1 GLU 128 HB2 -0.00 0.08 0.12 -0.04 2.09 2.25 2nqiA1 GLU 128 HB3 0.01 -0.02 0.08 -0.04 1.99 2.03 2nqiA1 GLU 128 HG2 0.09 -0.02 -0.01 -0.04 2.34 2.36 2nqiA1 GLU 128 HG3 0.17 -0.03 0.08 -0.04 2.34 2.51 2nqiA1 THR 129 H -0.02 0.11 -0.20 -0.55 8.28 7.62 2nqiA1 THR 129 HA 0.02 0.06 0.35 -0.75 4.39 4.07 2nqiA1 THR 129 HB -0.02 0.01 0.08 -0.04 4.32 4.35 2nqiA1 THR 129 HG23 -0.03 0.02 -0.14 -0.04 1.22 1.02 2nqiA1 ILE 130 H -0.04 0.16 -0.05 -0.55 8.25 7.76 2nqiA1 ILE 130 HA -0.05 0.09 0.58 -0.75 4.18 4.04 2nqiA1 LEU 131 H -0.11 0.64 -0.07 -0.55 8.37 8.27 2nqiA1 LEU 131 HA -0.24 -0.00 0.35 -0.75 4.35 3.71 2nqiA1 LEU 131 HB2 -0.25 0.14 -0.11 -0.04 1.64 1.38 2nqiA1 LEU 131 HB3 -0.27 0.03 0.10 -0.04 1.64 1.46 2nqiA1 LEU 131 HG -1.09 -0.01 -0.28 -0.04 1.64 0.21 2nqiA1 LEU 131 HD13 -0.61 -0.04 -0.07 -0.04 0.93 0.17 2nqiA1 LEU 131 HD23 -0.43 -0.02 0.06 -0.04 0.89 0.46 2nqiA1 HIS 132 H -0.10 0.42 -0.23 -0.55 8.41 7.95 2nqiA1 HIS 132 HA -0.28 0.23 0.47 -0.75 4.63 4.31 2nqiA1 HIS 132 HB2 -0.14 0.10 0.13 -0.04 3.26 3.31 2nqiA1 HIS 132 HB3 -0.47 -0.08 0.13 -0.04 3.20 2.74 2nqiA1 HIS 132 HD2 -0.15 0.03 0.05 -0.04 6.97 6.86 2nqiA1 HIS 132 HE1 -0.42 -0.09 -0.03 -0.04 7.75 7.16 2nqiA1 ARG 133 H -0.08 0.28 -0.43 -0.55 8.46 7.68 2nqiA1 ARG 133 HA -0.09 0.02 0.68 -0.75 4.34 4.19 2nqiA1 ARG 133 HB2 -0.17 -0.03 0.10 -0.04 1.90 1.76 2nqiA1 ARG 133 HB3 -0.13 0.18 0.20 -0.04 1.80 2.00 2nqiA1 ARG 133 HG2 -0.52 0.07 -0.20 -0.04 1.67 0.97 2nqiA1 ARG 133 HG3 -0.44 -0.08 -0.05 -0.04 1.67 1.05 2nqiA1 ARG 133 HD2 -0.99 -0.07 -0.06 -0.04 3.22 2.07 2nqiA1 ARG 133 HD3 -0.38 -0.02 -0.01 -0.04 3.22 2.77 2nqiA1 VAL 134 H -0.05 0.45 -0.02 -0.55 8.24 8.08 2nqiA1 VAL 134 HA 0.20 0.19 0.62 -0.75 4.13 4.39 2nqiA1 VAL 134 HB -0.07 0.07 0.21 -0.04 2.12 2.29 2nqiA1 VAL 134 HG13 0.02 -0.02 -0.01 -0.04 0.97 0.93 2nqiA1 VAL 134 HG23 0.31 0.02 0.15 -0.04 0.95 1.40 2nqiA1 VAL 135 H -0.08 0.46 -0.09 -0.55 8.24 7.97 2nqiA1 VAL 135 HA 0.22 0.13 0.80 -0.75 4.13 4.53 2nqiA1 VAL 135 HB -0.34 0.01 0.11 -0.04 2.12 1.85 2nqiA1 VAL 135 HG13 0.14 -0.02 -0.05 -0.04 0.97 1.00 2nqiA1 VAL 135 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.79 2nqiA1 PRO 136 HA -0.08 0.13 0.49 -0.51 4.44 4.47 2nqiA1 PRO 136 HB2 -0.43 -0.03 -0.05 -0.04 2.28 1.73 2nqiA1 PRO 136 HB3 -0.11 -0.03 0.07 -0.04 2.02 1.91 2nqiA1 PRO 136 HG2 -1.14 -0.07 -0.14 -0.04 2.03 0.64 2nqiA1 PRO 136 HG3 -0.22 0.09 -0.05 -0.04 2.03 1.81 2nqiA1 PRO 136 HD2 -0.49 0.26 0.28 -0.04 3.68 3.69 2nqiA1 PRO 136 HD3 -0.12 0.27 -0.26 -0.04 3.65 3.50 2nqiA1 TYR 137 H 0.10 0.11 0.21 -0.55 8.29 8.16 2nqiA1 TYR 137 HA -0.03 0.03 0.54 -0.75 4.56 4.35 2nqiA1 TYR 137 HB2 -0.06 0.02 0.13 -0.04 3.06 3.11 2nqiA1 TYR 137 HB3 -0.06 -0.04 0.02 -0.04 2.98 2.86 2nqiA1 TYR 137 HD2 -0.13 -0.03 0.09 -0.04 7.15 7.04 2nqiA1 TYR 137 HE2 -0.26 -0.02 0.02 -0.04 6.85 6.56 2nqiA1 GLY 138 H 0.17 0.09 0.18 -0.55 8.43 8.32 2nqiA1 GLY 138 HA2 0.07 -0.02 0.28 -0.51 4.01 3.83 2nqiA1 GLY 138 HA3 0.06 0.10 0.31 -0.51 4.01 3.97 2nqiA1 GLN 139 H -0.02 0.10 -0.01 -0.55 8.47 7.99 2nqiA1 GLN 139 HA -0.12 0.24 0.90 -0.75 4.36 4.62 2nqiA1 GLN 139 HB2 -1.03 -0.04 0.02 -0.04 2.15 1.06 2nqiA1 GLN 139 HB3 -0.45 -0.02 0.00 -0.04 2.02 1.51 2nqiA1 GLN 139 HG2 -0.16 0.03 -0.19 -0.04 2.40 2.04 2nqiA1 GLN 139 HG3 -0.22 0.15 -0.39 -0.04 2.39 1.89 2nqiA1 GLN 139 HE21 -0.71 0.35 0.17 -0.04 6.97 6.73 2nqiA1 GLN 139 HE22 -0.32 0.34 -0.03 -0.04 7.69 7.64 2nqiA1 SER 140 H -0.12 0.36 0.16 -0.55 8.46 8.32 2nqiA1 SER 140 HA 0.13 0.04 0.70 -0.75 4.49 4.60 2nqiA1 SER 140 HB2 0.18 -0.09 0.14 -0.04 3.95 4.14 2nqiA1 SER 140 HB3 0.10 0.10 -0.49 -0.04 3.93 3.60 2nqiA1 PHE 141 H 0.33 0.12 0.12 -0.55 8.34 8.35 2nqiA1 PHE 141 HA -0.24 0.14 0.74 -0.75 4.62 4.51 2nqiA1 PHE 141 HB2 -0.00 0.20 0.02 -0.04 3.15 3.33 2nqiA1 PHE 141 HB3 -0.32 0.05 0.11 -0.04 3.06 2.86 2nqiA1 PHE 141 HD2 -0.08 -0.05 -0.15 -0.04 7.28 6.96 2nqiA1 PHE 141 HE2 0.30 -0.01 -0.36 -0.04 7.38 7.26 2nqiA1 PHE 141 HZ -0.01 0.04 -0.16 -0.04 7.32 7.15 2nqiA1 GLN 142 H 0.13 -0.04 -0.30 -0.55 8.47 7.71 2nqiA1 GLN 142 HA 0.09 0.29 0.89 -0.75 4.36 4.86 2nqiA1 GLN 142 HB2 0.09 -0.03 0.14 -0.04 2.15 2.32 2nqiA1 GLN 142 HB3 0.07 -0.01 0.18 -0.04 2.02 2.23 2nqiA1 GLN 142 HG2 0.08 0.02 0.01 -0.04 2.40 2.46 2nqiA1 GLN 142 HG3 0.08 0.16 -0.15 -0.04 2.39 2.45 2nqiA1 GLN 142 HE21 0.22 -0.02 0.02 -0.04 6.97 7.16 2nqiA1 GLN 142 HE22 0.13 0.17 -0.14 -0.04 7.69 7.81 2nqiA1 GLU 143 H 0.07 0.09 0.10 -0.55 8.60 8.30 2nqiA1 GLU 143 HA 0.05 0.04 0.30 -0.75 4.29 3.92 2nqiA1 GLU 143 HB2 0.04 0.01 0.13 -0.04 2.09 2.23 2nqiA1 GLU 143 HB3 0.04 -0.02 0.13 -0.04 1.99 2.10 2nqiA1 GLU 143 HG2 0.02 -0.00 -0.01 -0.04 2.34 2.31 2nqiA1 GLU 143 HG3 0.02 0.04 -0.19 -0.04 2.34 2.17 2nqiA1 GLY 144 H 0.03 0.14 0.17 -0.55 8.43 8.24 2nqiA1 GLY 144 HA2 -0.03 0.01 0.31 -0.51 4.01 3.79 2nqiA1 GLY 144 HA3 -0.02 0.08 0.47 -0.51 4.01 4.02 2nqiA1 TYR 145 H 0.15 0.58 -0.26 -0.55 8.29 8.20 2nqiA1 TYR 145 HA -0.15 -0.00 0.57 -0.75 4.56 4.23 2nqiA1 TYR 145 HB2 0.01 -0.01 -0.13 -0.04 3.06 2.89 2nqiA1 TYR 145 HB3 0.04 0.08 -0.00 -0.04 2.98 3.06 2nqiA1 TYR 145 HD2 -0.06 0.17 0.00 -0.04 7.15 7.22 2nqiA1 TYR 145 HE2 0.26 0.02 -0.05 -0.04 6.85 7.04 2nqiA1 ALA 146 H -0.54 0.08 0.26 -0.55 8.40 7.64 2nqiA1 ALA 146 HA -0.34 0.25 0.67 -0.75 4.34 4.17 2nqiA1 ALA 146 HB3 -0.20 0.02 0.09 -0.04 1.41 1.28 2nqiA1 GLY 147 H -1.84 0.15 0.09 -0.55 8.43 6.28 2nqiA1 GLY 147 HA2 -0.08 0.01 0.32 -0.51 4.01 3.75 2nqiA1 GLY 147 HA3 -0.08 0.08 0.45 -0.51 4.01 3.95 2nqiA1 ILE 148 H -0.42 0.15 -0.01 -0.55 8.25 7.42 2nqiA1 ILE 148 HA 0.24 0.34 0.99 -0.75 4.18 5.00 2nqiA1 ILE 148 HB -0.12 -0.00 -0.17 -0.04 1.89 1.55 2nqiA1 ILE 148 HG12 0.07 0.02 -0.22 -0.04 1.49 1.32 2nqiA1 ILE 148 HG13 -0.02 0.13 -0.02 -0.04 1.21 1.27 2nqiA1 ILE 148 HG23 -0.37 -0.02 -0.13 -0.04 0.93 0.37 2nqiA1 ILE 148 HD13 -0.91 -0.03 -0.14 -0.04 0.88 -0.23 2nqiA1 PHE 149 H 0.33 0.71 0.32 -0.55 8.34 9.14 2nqiA1 PHE 149 HA -0.00 0.13 0.69 -0.75 4.62 4.68 2nqiA1 PHE 149 HB2 0.27 0.04 -0.10 -0.04 3.15 3.32 2nqiA1 PHE 149 HB3 -0.10 0.06 0.02 -0.04 3.06 3.00 2nqiA1 PHE 149 HD2 -0.24 0.03 -0.24 -0.04 7.28 6.79 2nqiA1 PHE 149 HE2 -0.22 -0.09 -0.25 -0.04 7.38 6.79 2nqiA1 PHE 149 HZ -1.33 -0.04 -0.31 -0.04 7.32 5.60 2nqiA1 HIS 150 H -0.36 0.29 0.18 -0.55 8.41 7.97 2nqiA1 HIS 150 HA -0.02 0.28 0.81 -0.75 4.63 4.94 2nqiA1 HIS 150 HB2 -0.13 0.05 -0.01 -0.04 3.26 3.14 2nqiA1 HIS 150 HB3 -0.31 -0.08 -0.22 -0.04 3.20 2.54 2nqiA1 HIS 150 HD2 -1.27 -0.07 -0.05 -0.04 6.97 5.53 2nqiA1 HIS 150 HE1 -0.17 0.01 -0.08 -0.04 7.75 7.47 2nqiA1 PHE 151 H 0.17 0.55 0.39 -0.55 8.34 8.90 2nqiA1 PHE 151 HA -0.07 0.27 0.90 -0.75 4.62 4.97 2nqiA1 PHE 151 HB2 0.14 -0.09 -0.00 -0.04 3.15 3.16 2nqiA1 PHE 151 HB3 0.14 0.19 0.15 -0.04 3.06 3.49 2nqiA1 PHE 151 HD2 0.16 0.10 -0.09 -0.04 7.28 7.42 2nqiA1 PHE 151 HE2 0.36 -0.04 -0.20 -0.04 7.38 7.46 2nqiA1 PHE 151 HZ 0.44 -0.09 -0.12 -0.04 7.32 7.51 2nqiA1 GLN 152 H 0.22 0.59 0.38 -0.55 8.47 9.12 2nqiA1 GLN 152 HA 0.28 0.36 1.23 -0.75 4.36 5.48 2nqiA1 GLN 152 HB2 0.17 0.16 0.06 -0.04 2.15 2.50 2nqiA1 GLN 152 HB3 0.31 -0.09 -0.04 -0.04 2.02 2.16 2nqiA1 GLN 152 HG2 0.12 -0.09 -0.42 -0.04 2.40 1.96 2nqiA1 GLN 152 HG3 0.02 0.18 -0.03 -0.04 2.39 2.51 2nqiA1 GLN 152 HE21 0.12 -0.08 -0.04 -0.04 6.97 6.92 2nqiA1 GLN 152 HE22 0.18 -0.06 -0.10 -0.04 7.69 7.67 2nqiA1 LEU 153 H 0.32 0.53 0.39 -0.55 8.37 9.06 2nqiA1 LEU 153 HA 0.46 0.27 0.92 -0.75 4.35 5.24 2nqiA1 LEU 153 HB2 -0.02 -0.08 -0.01 -0.04 1.64 1.49 2nqiA1 LEU 153 HB3 -0.00 0.07 0.02 -0.04 1.64 1.69 2nqiA1 LEU 153 HG 0.22 -0.05 -0.38 -0.04 1.64 1.39 2nqiA1 LEU 153 HD13 -0.13 -0.02 -0.13 -0.04 0.93 0.60 2nqiA1 LEU 153 HD23 0.48 0.04 -0.05 -0.04 0.89 1.33 2nqiA1 TRP 154 H -0.01 0.78 0.21 -0.55 7.97 8.41 2nqiA1 TRP 154 HA -0.86 0.20 0.77 -0.75 4.62 3.97 2nqiA1 TRP 154 HB2 -1.79 0.02 -0.14 -0.04 3.23 1.29 2nqiA1 TRP 154 HB3 -0.53 0.01 0.18 -0.04 3.23 2.84 2nqiA1 TRP 154 HD1 -0.24 0.01 -0.10 -0.04 7.22 6.85 2nqiA1 TRP 154 HE1 -0.15 -0.02 -0.06 -0.04 10.20 9.94 2nqiA1 TRP 154 HE3 -1.79 0.03 -0.32 -0.04 7.59 5.48 2nqiA1 TRP 154 HZ2 -0.09 -0.01 -0.05 -0.04 7.44 7.25 2nqiA1 TRP 154 HZ3 -0.14 -0.02 -0.18 -0.04 7.13 6.74 2nqiA1 TRP 154 HH2 -0.05 0.06 -0.13 -0.04 7.19 7.04 2nqiA1 GLN 155 H -0.64 0.84 0.32 -0.55 8.47 8.44 2nqiA1 GLN 155 HA -0.69 0.11 0.85 -0.75 4.36 3.88 2nqiA1 GLN 155 HB2 -0.49 0.04 -0.03 -0.04 2.15 1.63 2nqiA1 GLN 155 HB3 -1.41 -0.01 -0.03 -0.04 2.02 0.53 2nqiA1 GLN 155 HG2 -0.38 -0.02 -0.40 -0.04 2.40 1.56 2nqiA1 GLN 155 HG3 -0.58 0.01 -0.08 -0.04 2.39 1.70 2nqiA1 GLN 155 HE21 -0.48 -0.01 -0.02 -0.04 6.97 6.41 2nqiA1 GLN 155 HE22 -0.66 0.04 -0.03 -0.04 7.69 7.00 2nqiA1 PHE 156 H -0.68 0.17 0.13 -0.55 8.34 7.41 2nqiA1 PHE 156 HA -0.22 0.02 0.33 -0.75 4.62 3.99 2nqiA1 PHE 156 HB2 -0.20 0.14 -0.03 -0.04 3.15 3.03 2nqiA1 PHE 156 HB3 -0.14 0.00 0.15 -0.04 3.06 3.04 2nqiA1 PHE 156 HD2 -0.09 0.03 -0.07 -0.04 7.28 7.11 2nqiA1 PHE 156 HE2 0.01 0.01 -0.01 -0.04 7.38 7.36 2nqiA1 PHE 156 HZ 0.06 0.11 0.03 -0.04 7.32 7.47 2nqiA1 GLY 157 H -0.78 0.02 -0.39 -0.55 8.43 6.73 2nqiA1 GLY 157 HA2 -0.87 -0.01 0.21 -0.51 4.01 2.82 2nqiA1 GLY 157 HA3 -0.28 0.05 0.45 -0.51 4.01 3.73 2nqiA1 GLU 158 H -1.08 0.43 -0.16 -0.55 8.60 7.23 2nqiA1 GLU 158 HA -0.18 0.08 0.73 -0.75 4.29 4.17 2nqiA1 GLU 158 HB2 -0.09 0.04 -0.10 -0.04 2.09 1.91 2nqiA1 GLU 158 HB3 0.02 0.01 -0.05 -0.04 1.99 1.93 2nqiA1 GLU 158 HG2 -0.13 0.09 -0.79 -0.04 2.34 1.46 2nqiA1 GLU 158 HG3 -0.02 -0.04 -0.14 -0.04 2.34 2.11 2nqiA1 TRP 159 H 0.38 0.14 0.12 -0.55 7.97 8.06 2nqiA1 TRP 159 HA 0.24 0.24 0.90 -0.75 4.62 5.25 2nqiA1 TRP 159 HB2 0.20 -0.03 0.16 -0.04 3.23 3.52 2nqiA1 TRP 159 HB3 0.17 0.01 -0.04 -0.04 3.23 3.33 2nqiA1 TRP 159 HD1 0.30 -0.02 -0.02 -0.04 7.22 7.44 2nqiA1 TRP 159 HE1 -0.02 0.03 -0.08 -0.04 10.20 10.08 2nqiA1 TRP 159 HE3 0.21 0.05 -0.33 -0.04 7.59 7.48 2nqiA1 TRP 159 HZ2 -0.03 0.18 -0.23 -0.04 7.44 7.31 2nqiA1 TRP 159 HZ3 0.23 0.13 -0.39 -0.04 7.13 7.05 2nqiA1 TRP 159 HH2 0.15 0.29 -0.50 -0.04 7.19 7.10 2nqiA1 VAL 160 H 0.27 0.84 0.39 -0.55 8.24 9.20 2nqiA1 VAL 160 HA 0.21 0.27 1.13 -0.75 4.13 4.99 2nqiA1 ASP 161 H 0.20 0.54 0.13 -0.55 8.40 8.72 2nqiA1 ASP 161 HA 0.21 0.30 1.00 -0.75 4.63 5.39 2nqiA1 ASP 161 HB2 0.18 0.02 -0.03 -0.04 2.71 2.83 2nqiA1 ASP 161 HB3 0.17 -0.09 0.03 -0.04 2.70 2.77 2nqiA1 VAL 162 H 0.22 0.87 0.40 -0.55 8.24 9.18 2nqiA1 VAL 162 HA 0.29 0.11 0.99 -0.75 4.13 4.76 2nqiA1 VAL 162 HB 0.21 -0.00 0.09 -0.04 2.12 2.37 2nqiA1 VAL 162 HG13 0.14 0.04 -0.10 -0.04 0.97 1.01 2nqiA1 VAL 162 HG23 -0.08 0.02 -0.16 -0.04 0.95 0.69 2nqiA1 VAL 163 H 0.26 0.15 0.15 -0.55 8.24 8.25 2nqiA1 VAL 163 HA 0.26 0.28 1.12 -0.75 4.13 5.04 2nqiA1 VAL 163 HB 0.10 0.06 0.01 -0.04 2.12 2.26 2nqiA1 VAL 163 HG13 0.12 -0.01 -0.21 -0.04 0.97 0.83 2nqiA1 VAL 163 HG23 0.22 -0.02 -0.16 -0.04 0.95 0.96 2nqiA1 VAL 164 H 0.37 0.62 0.28 -0.55 8.24 8.97 2nqiA1 VAL 164 HA 0.43 0.09 0.49 -0.75 4.13 4.39 2nqiA1 VAL 164 HB 0.45 0.22 0.05 -0.04 2.12 2.80 2nqiA1 VAL 164 HG13 0.33 -0.01 -0.25 -0.04 0.97 1.00 2nqiA1 VAL 164 HG23 0.57 -0.02 -0.20 -0.04 0.95 1.25 2nqiA1 ASP 165 H 0.39 0.09 0.11 -0.55 8.40 8.44 2nqiA1 ASP 165 HA 0.50 0.39 0.99 -0.75 4.63 5.75 2nqiA1 ASP 165 HB2 0.17 0.33 0.19 -0.04 2.71 3.35 2nqiA1 ASP 165 HB3 -0.03 -0.17 -0.08 -0.04 2.70 2.38 2nqiA1 ASP 166 H 0.38 0.35 0.06 -0.55 8.40 8.64 2nqiA1 ASP 166 HA 0.43 0.24 0.52 -0.75 4.63 5.07 2nqiA1 ASP 166 HB2 0.47 -0.00 0.09 -0.04 2.71 3.22 2nqiA1 ASP 166 HB3 0.78 -0.01 -0.17 -0.04 2.70 3.26 2nqiA1 LEU 167 H 0.29 0.05 -0.42 -0.55 8.37 7.75 2nqiA1 LEU 167 HA 0.29 0.02 0.30 -0.75 4.35 4.20 2nqiA1 LEU 167 HB2 0.22 0.00 -0.01 -0.04 1.64 1.81 2nqiA1 LEU 167 HB3 0.46 0.01 -0.19 -0.04 1.64 1.87 2nqiA1 LEU 167 HG 0.18 -0.08 -0.09 -0.04 1.64 1.60 2nqiA1 LEU 167 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 2nqiA1 LEU 167 HD23 0.18 -0.01 -0.22 -0.04 0.89 0.80 2nqiA1 LEU 168 H 0.26 0.46 0.14 -0.55 8.37 8.68 2nqiA1 LEU 168 HA 0.29 0.19 0.77 -0.75 4.35 4.84 2nqiA1 LEU 168 HB2 0.13 0.09 0.04 -0.04 1.64 1.86 2nqiA1 LEU 168 HB3 0.09 0.02 -0.05 -0.04 1.64 1.65 2nqiA1 LEU 168 HG 0.28 0.04 -0.48 -0.04 1.64 1.44 2nqiA1 LEU 168 HD13 0.27 -0.03 -0.08 -0.04 0.93 1.05 2nqiA1 LEU 168 HD23 0.32 0.00 -0.16 -0.04 0.89 1.02 2nqiA1 PRO 169 HA -0.83 0.12 0.53 -0.51 4.44 3.75 2nqiA1 PRO 169 HB2 -0.94 -0.11 0.04 -0.04 2.28 1.23 2nqiA1 PRO 169 HB3 -0.90 0.07 -0.01 -0.04 2.02 1.13 2nqiA1 PRO 169 HG2 -0.70 -0.00 0.03 -0.04 2.03 1.32 2nqiA1 PRO 169 HG3 -1.46 0.08 -0.05 -0.04 2.03 0.56 2nqiA1 PRO 169 HD2 -0.18 0.02 0.17 -0.04 3.68 3.66 2nqiA1 PRO 169 HD3 -0.01 0.20 0.16 -0.04 3.65 3.96 2nqiA1 THR 170 H -0.34 0.52 0.32 -0.55 8.28 8.24 2nqiA1 THR 170 HA -0.23 0.19 0.93 -0.75 4.39 4.53 2nqiA1 THR 170 HB -0.09 -0.11 -0.23 -0.04 4.32 3.84 2nqiA1 THR 170 HG23 -0.06 0.02 -0.37 -0.04 1.22 0.77 2nqiA1 LYS 171 H -0.16 0.84 0.22 -0.55 8.42 8.76 2nqiA1 LYS 171 HA -0.11 0.18 0.66 -0.75 4.32 4.30 2nqiA1 LYS 171 HB2 -0.18 0.06 -0.14 -0.04 1.87 1.57 2nqiA1 LYS 171 HB3 -0.16 0.01 0.02 -0.04 1.79 1.62 2nqiA1 LYS 171 HG2 -0.09 -0.04 -0.10 -0.04 1.46 1.19 2nqiA1 LYS 171 HG3 -0.08 0.06 0.10 -0.04 1.46 1.49 2nqiA1 LYS 171 HD2 -0.11 0.04 -0.07 -0.04 1.69 1.51 2nqiA1 LYS 171 HD3 -0.11 -0.03 -0.04 -0.04 1.68 1.46 2nqiA1 LYS 171 HE2 -0.05 -0.01 0.05 -0.04 2.99 2.94 2nqiA1 LYS 171 HE3 -0.06 -0.04 -0.01 -0.04 2.99 2.84 2nqiA1 ASP 172 H -0.06 0.22 0.13 -0.55 8.40 8.13 2nqiA1 ASP 172 HA -0.05 0.03 0.34 -0.75 4.63 4.20 2nqiA1 ASP 172 HB2 -0.07 0.12 0.14 -0.04 2.71 2.86 2nqiA1 ASP 172 HB3 -0.05 -0.00 0.18 -0.04 2.70 2.79 2nqiA1 GLY 173 H -0.06 0.03 -0.33 -0.55 8.43 7.53 2nqiA1 GLY 173 HA2 -0.03 -0.00 0.18 -0.51 4.01 3.65 2nqiA1 GLY 173 HA3 -0.03 0.11 0.35 -0.51 4.01 3.92 2nqiA1 LYS 174 H -0.09 0.39 -0.36 -0.55 8.42 7.81 2nqiA1 LYS 174 HA -0.08 0.12 0.78 -0.75 4.32 4.39 2nqiA1 LYS 174 HB2 -0.13 0.11 0.05 -0.04 1.87 1.87 2nqiA1 LYS 174 HB3 -0.17 0.07 -0.00 -0.04 1.79 1.65 2nqiA1 LYS 174 HG2 -0.08 0.10 -0.18 -0.04 1.46 1.27 2nqiA1 LYS 174 HG3 -0.11 -0.05 -0.02 -0.04 1.46 1.24 2nqiA1 LYS 174 HD2 -0.14 0.00 0.04 -0.04 1.69 1.55 2nqiA1 LYS 174 HD3 -0.07 0.09 -0.05 -0.04 1.68 1.60 2nqiA1 LYS 174 HE2 -0.09 -0.03 -0.01 -0.04 2.99 2.83 2nqiA1 LYS 174 HE3 -0.09 -0.03 0.01 -0.04 2.99 2.84 2nqiA1 LEU 175 H -0.08 0.13 0.11 -0.55 8.37 7.98 2nqiA1 LEU 175 HA -0.14 0.19 0.64 -0.75 4.35 4.28 2nqiA1 LEU 175 HB2 -0.07 0.02 0.02 -0.04 1.64 1.57 2nqiA1 LEU 175 HB3 -0.04 0.00 -0.11 -0.04 1.64 1.46 2nqiA1 LEU 175 HG 0.09 -0.03 0.06 -0.04 1.64 1.72 2nqiA1 LEU 175 HD13 0.02 0.04 0.08 -0.04 0.93 1.03 2nqiA1 LEU 175 HD23 0.11 0.00 -0.06 -0.04 0.89 0.90 2nqiA1 VAL 176 H -0.40 0.45 0.18 -0.55 8.24 7.93 2nqiA1 VAL 176 HA -0.29 0.14 0.59 -0.75 4.13 3.82 2nqiA1 VAL 176 HB -1.23 -0.04 -0.05 -0.04 2.12 0.76 2nqiA1 VAL 176 HG13 -0.57 -0.02 -0.11 -0.04 0.97 0.22 2nqiA1 VAL 176 HG23 -0.40 0.02 -0.29 -0.04 0.95 0.23 2nqiA1 PHE 177 H -0.33 0.09 -0.06 -0.55 8.34 7.49 2nqiA1 PHE 177 HA -0.08 -0.01 0.70 -0.75 4.62 4.47 2nqiA1 PHE 177 HB2 -0.18 0.09 0.11 -0.04 3.15 3.13 2nqiA1 PHE 177 HB3 -0.08 -0.08 0.07 -0.04 3.06 2.94 2nqiA1 PHE 177 HD2 -0.69 0.00 -0.23 -0.04 7.28 6.32 2nqiA1 PHE 177 HE2 -0.54 0.11 -0.07 -0.04 7.38 6.85 2nqiA1 PHE 177 HZ -0.24 -0.01 -0.09 -0.04 7.32 6.95 2nqiA1 VAL 178 H 0.12 0.04 0.05 -0.55 8.24 7.91 2nqiA1 VAL 178 HA -0.11 0.23 0.22 -0.75 4.13 3.71 2nqiA1 VAL 178 HB -0.08 -0.11 0.02 -0.04 2.12 1.90 2nqiA1 VAL 178 HG13 -0.14 0.01 -0.27 -0.04 0.97 0.53 2nqiA1 VAL 178 HG23 -0.25 0.03 -0.18 -0.04 0.95 0.51 2nqiA1 HIS 179 H -0.57 0.59 0.25 -0.55 8.41 8.14 2nqiA1 HIS 179 HA -0.22 0.01 0.52 -0.75 4.63 4.18 2nqiA1 HIS 179 HB2 -0.18 0.02 0.10 -0.04 3.26 3.16 2nqiA1 HIS 179 HB3 -0.13 0.01 -0.04 -0.04 3.20 3.00 2nqiA1 HIS 179 HD2 -0.10 0.12 -0.30 -0.04 6.97 6.65 2nqiA1 HIS 179 HE1 -0.08 0.02 -0.15 -0.04 7.75 7.49 2nqiA1 SER 180 H -0.20 0.19 0.15 -0.55 8.46 8.05 2nqiA1 SER 180 HA -0.20 0.18 0.69 -0.75 4.49 4.41 2nqiA1 SER 180 HB2 -0.29 -0.05 0.14 -0.04 3.95 3.71 2nqiA1 SER 180 HB3 -0.21 0.31 0.16 -0.04 3.93 4.16 2nqiA1 ALA 181 H -0.06 0.41 0.18 -0.55 8.40 8.38 2nqiA1 ALA 181 HA 0.01 0.12 0.52 -0.75 4.34 4.24 2nqiA1 ALA 181 HB3 -0.00 0.01 0.10 -0.04 1.41 1.47 2nqiA1 GLN 182 H -0.04 0.04 -0.21 -0.55 8.47 7.71 2nqiA1 GLN 182 HA -0.03 0.11 0.65 -0.75 4.36 4.34 2nqiA1 GLN 182 HB2 -0.03 -0.04 0.15 -0.04 2.15 2.18 2nqiA1 GLN 182 HB3 -0.01 0.00 0.03 -0.04 2.02 2.00 2nqiA1 GLN 182 HG2 0.00 0.06 -0.12 -0.04 2.40 2.30 2nqiA1 GLN 182 HG3 0.00 -0.07 -0.01 -0.04 2.39 2.27 2nqiA1 GLN 182 HE21 0.04 0.02 -0.15 -0.04 6.97 6.84 2nqiA1 GLN 182 HE22 0.02 -0.02 -0.07 -0.04 7.69 7.58 2nqiA1 GLY 183 H -0.05 0.23 0.10 -0.55 8.43 8.17 2nqiA1 GLY 183 HA2 -0.14 0.18 0.22 -0.51 4.01 3.76 2nqiA1 GLY 183 HA3 -0.08 0.05 0.30 -0.51 4.01 3.77 2nqiA1 ASN 184 H -0.07 -0.00 -0.50 -0.55 8.53 7.41 2nqiA1 ASN 184 HA 0.02 0.24 0.86 -0.75 4.76 5.12 2nqiA1 ASN 184 HB2 0.08 0.07 0.11 -0.04 2.88 3.10 2nqiA1 ASN 184 HB3 0.03 -0.01 -0.04 -0.04 2.79 2.72 2nqiA1 ASN 184 HD21 0.05 -0.06 -0.06 -0.04 7.03 6.92 2nqiA1 ASN 184 HD22 0.05 0.19 0.01 -0.04 7.74 7.95 2nqiA1 GLU 185 H -0.34 0.57 -0.13 -0.55 8.60 8.15 2nqiA1 GLU 185 HA 0.01 0.29 0.97 -0.75 4.29 4.81 2nqiA1 GLU 185 HB2 -0.03 -0.08 0.02 -0.04 2.09 1.95 2nqiA1 GLU 185 HB3 -0.18 0.06 0.18 -0.04 1.99 2.01 2nqiA1 GLU 185 HG2 -0.03 -0.12 -0.08 -0.04 2.34 2.07 2nqiA1 GLU 185 HG3 0.17 0.03 -0.09 -0.04 2.34 2.41 2nqiA1 PHE 186 H 0.20 0.46 0.33 -0.55 8.34 8.78 2nqiA1 PHE 186 HA -0.08 0.14 0.90 -0.75 4.62 4.83 2nqiA1 PHE 186 HB2 0.35 0.05 -0.02 -0.04 3.15 3.48 2nqiA1 PHE 186 HB3 0.18 -0.05 0.06 -0.04 3.06 3.22 2nqiA1 PHE 186 HD2 -0.06 0.06 -0.10 -0.04 7.28 7.13 2nqiA1 PHE 186 HE2 -0.09 -0.01 -0.05 -0.04 7.38 7.19 2nqiA1 PHE 186 HZ -0.08 0.07 0.01 -0.04 7.32 7.28 2nqiA1 TRP 187 H -0.05 0.42 0.25 -0.55 7.97 8.04 2nqiA1 TRP 187 HA -0.46 0.05 0.29 -0.75 4.62 3.75 2nqiA1 TRP 187 HB2 -0.69 0.05 0.03 -0.04 3.23 2.58 2nqiA1 TRP 187 HB3 -1.27 0.10 0.06 -0.04 3.23 2.08 2nqiA1 TRP 187 HD1 -0.20 0.12 0.22 -0.04 7.22 7.32 2nqiA1 TRP 187 HE1 -0.12 0.01 0.13 -0.04 10.20 10.18 2nqiA1 TRP 187 HE3 -0.12 -0.01 -0.33 -0.04 7.59 7.09 2nqiA1 TRP 187 HZ2 -0.13 0.08 -0.14 -0.04 7.44 7.22 2nqiA1 TRP 187 HZ3 -0.22 0.04 -0.14 -0.04 7.13 6.76 2nqiA1 TRP 187 HH2 -0.18 0.08 -0.23 -0.04 7.19 6.82 2nqiA1 SER 188 H -1.44 0.15 -0.18 -0.55 8.46 6.44 2nqiA1 SER 188 HA -0.95 0.11 0.29 -0.75 4.49 3.19 2nqiA1 SER 188 HB2 -0.83 -0.02 -0.09 -0.04 3.95 2.97 2nqiA1 SER 188 HB3 -2.33 0.00 -0.09 -0.04 3.93 1.47 2nqiA1 ALA 189 H -0.32 0.11 -0.33 -0.55 8.40 7.31 2nqiA1 ALA 189 HA -0.04 0.04 0.40 -0.75 4.34 3.98 2nqiA1 ALA 189 HB3 0.07 0.06 0.06 -0.04 1.41 1.56 2nqiA1 LEU 190 H 0.08 0.48 -0.18 -0.55 8.37 8.21 2nqiA1 LEU 190 HA 0.27 0.08 0.41 -0.75 4.35 4.35 2nqiA1 LEU 190 HB2 0.51 0.07 0.07 -0.04 1.64 2.25 2nqiA1 LEU 190 HB3 0.66 -0.04 -0.08 -0.04 1.64 2.14 2nqiA1 LEU 190 HG 0.27 0.06 -0.03 -0.04 1.64 1.89 2nqiA1 LEU 190 HD13 -0.27 -0.04 -0.17 -0.04 0.93 0.41 2nqiA1 LEU 190 HD23 0.35 -0.00 -0.14 -0.04 0.89 1.06 2nqiA1 LEU 191 H -0.24 0.59 -0.15 -0.55 8.37 8.01 2nqiA1 LEU 191 HA -1.45 0.05 0.32 -0.75 4.35 2.52 2nqiA1 LEU 191 HB2 -0.55 0.05 0.04 -0.04 1.64 1.14 2nqiA1 LEU 191 HB3 -0.27 0.02 0.10 -0.04 1.64 1.45 2nqiA1 LEU 191 HG -0.12 -0.06 -0.26 -0.04 1.64 1.16 2nqiA1 LEU 191 HD13 -0.14 0.01 -0.03 -0.04 0.93 0.72 2nqiA1 LEU 191 HD23 -0.07 -0.00 -0.09 -0.04 0.89 0.70 2nqiA1 GLU 192 H -0.16 0.63 -0.20 -0.55 8.60 8.32 2nqiA1 GLU 192 HA -0.07 -0.01 0.36 -0.75 4.29 3.82 2nqiA1 GLU 192 HB2 -0.11 0.03 0.08 -0.04 2.09 2.04 2nqiA1 GLU 192 HB3 0.05 0.15 0.11 -0.04 1.99 2.26 2nqiA1 GLU 192 HG2 0.15 0.01 -0.16 -0.04 2.34 2.29 2nqiA1 GLU 192 HG3 -0.07 -0.05 0.00 -0.04 2.34 2.18 2nqiA1 LYS 193 H 0.09 0.44 -0.38 -0.55 8.42 8.02 2nqiA1 LYS 193 HA -0.09 -0.02 0.43 -0.75 4.32 3.89 2nqiA1 LYS 193 HB2 0.40 0.04 0.11 -0.04 1.87 2.38 2nqiA1 LYS 193 HB3 0.30 0.13 0.10 -0.04 1.79 2.27 2nqiA1 LYS 193 HG2 0.46 -0.04 -0.12 -0.04 1.46 1.71 2nqiA1 LYS 193 HG3 0.58 -0.07 0.04 -0.04 1.46 1.97 2nqiA1 LYS 193 HD2 0.58 0.03 0.02 -0.04 1.69 2.27 2nqiA1 LYS 193 HD3 0.47 0.02 -0.01 -0.04 1.68 2.12 2nqiA1 LYS 193 HE2 0.63 -0.08 0.01 -0.04 2.99 3.52 2nqiA1 LYS 193 HE3 0.73 -0.07 -0.02 -0.04 2.99 3.59 2nqiA1 ALA 194 H 0.01 0.45 -0.27 -0.55 8.40 8.04 2nqiA1 ALA 194 HA 0.05 0.03 0.25 -0.75 4.34 3.92 2nqiA1 ALA 194 HB3 0.18 0.02 -0.03 -0.04 1.41 1.53 2nqiA1 TYR 195 H 0.05 0.50 -0.25 -0.55 8.29 8.05 2nqiA1 TYR 195 HA -0.12 0.03 0.48 -0.75 4.56 4.19 2nqiA1 TYR 195 HB2 -0.05 0.11 0.04 -0.04 3.06 3.13 2nqiA1 TYR 195 HB3 -0.13 0.01 0.07 -0.04 2.98 2.89 2nqiA1 TYR 195 HD2 -0.07 0.05 -0.17 -0.04 7.15 6.91 2nqiA1 TYR 195 HE2 -0.13 0.01 -0.07 -0.04 6.85 6.62 2nqiA1 ALA 196 H -0.07 0.64 -0.06 -0.55 8.40 8.35 2nqiA1 ALA 196 HA -0.09 0.03 0.37 -0.75 4.34 3.90 2nqiA1 ALA 196 HB3 -0.42 0.01 -0.11 -0.04 1.41 0.84 2nqiA1 LYS 197 H -0.54 0.56 -0.33 -0.55 8.42 7.56 2nqiA1 LYS 197 HA -1.80 0.03 0.26 -0.75 4.32 2.06 2nqiA1 LYS 197 HB2 -0.85 0.04 0.06 -0.04 1.87 1.08 2nqiA1 LYS 197 HB3 -0.30 0.14 0.10 -0.04 1.79 1.69 2nqiA1 LYS 197 HG2 -0.01 -0.03 -0.23 -0.04 1.46 1.15 2nqiA1 LYS 197 HG3 -0.27 -0.01 -0.06 -0.04 1.46 1.09 2nqiA1 LYS 197 HD2 0.18 0.02 0.02 -0.04 1.69 1.86 2nqiA1 LYS 197 HD3 0.16 -0.01 -0.03 -0.04 1.68 1.76 2nqiA1 LYS 197 HE2 0.34 -0.04 -0.08 -0.04 2.99 3.17 2nqiA1 LYS 197 HE3 0.24 -0.04 -0.24 -0.04 2.99 2.91 2nqiA1 VAL 198 H -0.34 0.44 -0.18 -0.55 8.24 7.61 2nqiA1 VAL 198 HA -0.18 0.05 0.39 -0.75 4.13 3.63 2nqiA1 VAL 198 HB -0.49 -0.09 0.07 -0.04 2.12 1.57 2nqiA1 VAL 198 HG13 -0.68 0.03 -0.00 -0.04 0.97 0.28 2nqiA1 VAL 198 HG23 -0.57 0.02 -0.01 -0.04 0.95 0.36 2nqiA1 ASN 199 H -0.24 0.38 -0.46 -0.55 8.53 7.67 2nqiA1 ASN 199 HA -0.08 0.08 0.74 -0.75 4.76 4.75 2nqiA1 ASN 199 HB2 -0.05 0.13 0.06 -0.04 2.88 2.98 2nqiA1 ASN 199 HB3 0.04 -0.08 0.10 -0.04 2.79 2.80 2nqiA1 ASN 199 HD21 -0.74 -0.10 -0.09 -0.04 7.03 6.06 2nqiA1 ASN 199 HD22 -0.52 0.41 -0.06 -0.04 7.74 7.53 2nqiA1 GLY 200 H -0.05 0.42 -0.41 -0.55 8.43 7.84 2nqiA1 GLY 200 HA2 0.12 0.02 0.37 -0.51 4.01 4.00 2nqiA1 GLY 200 HA3 0.09 0.05 0.74 -0.51 4.01 4.39 2nqiA1 SER 201 H 0.13 0.33 -0.28 -0.55 8.46 8.09 2nqiA1 SER 201 HA 0.61 0.22 0.44 -0.75 4.49 5.00 2nqiA1 SER 201 HB2 0.36 -0.02 -0.51 -0.04 3.95 3.74 2nqiA1 SER 201 HB3 0.35 0.33 -0.30 -0.04 3.93 4.27 2nqiA1 TYR 202 H 0.47 0.63 0.27 -0.55 8.29 9.12 2nqiA1 TYR 202 HA 0.06 0.03 0.53 -0.75 4.56 4.42 2nqiA1 TYR 202 HB2 0.02 0.22 0.33 -0.04 3.06 3.58 2nqiA1 TYR 202 HB3 -0.47 -0.12 0.01 -0.04 2.98 2.36 2nqiA1 TYR 202 HD2 0.02 0.02 -0.01 -0.04 7.15 7.15 2nqiA1 TYR 202 HE2 0.27 -0.01 -0.08 -0.04 6.85 6.99 2nqiA1 GLU 203 H 0.22 0.59 0.07 -0.55 8.60 8.94 2nqiA1 GLU 203 HA 0.03 0.00 0.41 -0.75 4.29 3.98 2nqiA1 GLU 203 HB2 -0.06 0.10 0.26 -0.04 2.09 2.35 2nqiA1 GLU 203 HB3 -0.02 0.01 0.12 -0.04 1.99 2.06 2nqiA1 GLU 203 HG2 -0.22 0.14 0.04 -0.04 2.34 2.26 2nqiA1 GLU 203 HG3 -0.15 0.05 0.12 -0.04 2.34 2.32 2nqiA1 ALA 204 H 0.30 0.17 -0.39 -0.55 8.40 7.93 2nqiA1 ALA 204 HA 0.27 -0.01 0.34 -0.75 4.34 4.19 2nqiA1 ALA 204 HB3 0.16 0.04 0.07 -0.04 1.41 1.64 2nqiA1 LEU 205 H 0.19 0.42 -0.69 -0.55 8.37 7.74 2nqiA1 LEU 205 HA 0.58 0.11 0.49 -0.75 4.35 4.77 2nqiA1 LEU 205 HB2 0.10 0.10 -0.03 -0.04 1.64 1.76 2nqiA1 LEU 205 HB3 0.06 -0.20 0.03 -0.04 1.64 1.49 2nqiA1 LEU 205 HG 0.11 0.19 0.06 -0.04 1.64 1.96 2nqiA1 LEU 205 HD13 -0.01 -0.05 -0.03 -0.04 0.93 0.80 2nqiA1 LEU 205 HD23 0.28 0.00 -0.24 -0.04 0.89 0.89 2nqiA1 SER 206 H 0.18 0.64 -0.17 -0.55 8.46 8.57 2nqiA1 SER 206 HA 0.18 -0.20 0.25 -0.75 4.49 3.97 2nqiA1 SER 206 HB2 0.05 -0.13 0.17 -0.04 3.95 4.00 2nqiA1 SER 206 HB3 0.09 0.27 0.31 -0.04 3.93 4.55 2nqiA1 GLY 207 H 0.42 0.60 0.35 -0.55 8.43 9.25 2nqiA1 GLY 207 HA2 0.08 -0.11 0.52 -0.51 4.01 3.99 2nqiA1 GLY 207 HA3 0.01 0.10 0.74 -0.51 4.01 4.36 2nqiA1 GLY 208 H -0.49 0.17 0.22 -0.55 8.43 7.79 2nqiA1 GLY 208 HA2 -0.83 0.15 0.43 -0.51 4.01 3.25 2nqiA1 GLY 208 HA3 -2.68 0.07 0.28 -0.51 4.01 1.17 2nqiA1 CYS 209 H -1.03 0.31 0.09 -0.55 8.50 7.31 2nqiA1 CYS 209 HA -0.22 0.16 0.84 -0.75 4.58 4.60 2nqiA1 THR 210 H -0.04 0.23 0.10 -0.55 8.28 8.03 2nqiA1 THR 210 HA 0.01 0.17 0.36 -0.75 4.39 4.18 2nqiA1 THR 210 HB -0.27 -0.01 0.00 -0.04 4.32 4.00 2nqiA1 THR 210 HG23 -0.74 0.07 -0.07 -0.04 1.22 0.44 2nqiA1 SER 211 H -0.13 0.09 -0.29 -0.55 8.46 7.59 2nqiA1 SER 211 HA 0.05 0.07 0.20 -0.75 4.49 4.06 2nqiA1 SER 211 HB2 -0.02 -0.03 -0.04 -0.04 3.95 3.82 2nqiA1 SER 211 HB3 0.08 0.08 -0.11 -0.04 3.93 3.94 2nqiA1 GLU 212 H -0.06 0.25 -0.39 -0.55 8.60 7.85 2nqiA1 GLU 212 HA 0.02 0.07 0.51 -0.75 4.29 4.14 2nqiA1 GLU 212 HB2 -0.13 -0.09 0.11 -0.04 2.09 1.94 2nqiA1 GLU 212 HB3 -0.06 0.06 0.10 -0.04 1.99 2.05 2nqiA1 GLU 212 HG2 0.07 0.05 -0.11 -0.04 2.34 2.30 2nqiA1 GLU 212 HG3 -0.03 -0.01 0.07 -0.04 2.34 2.34 2nqiA1 ALA 213 H 0.17 0.23 -0.12 -0.55 8.40 8.13 2nqiA1 ALA 213 HA -0.13 0.10 0.57 -0.75 4.34 4.12 2nqiA1 ALA 213 HB3 -0.18 0.03 0.06 -0.04 1.41 1.27 2nqiA1 PHE 214 H -0.08 0.50 -0.02 -0.55 8.34 8.19 2nqiA1 PHE 214 HA 0.14 0.07 0.37 -0.75 4.62 4.45 2nqiA1 PHE 214 HB2 0.06 0.06 0.06 -0.04 3.15 3.29 2nqiA1 PHE 214 HB3 0.07 -0.01 -0.13 -0.04 3.06 2.94 2nqiA1 PHE 214 HD2 0.10 -0.01 -0.14 -0.04 7.28 7.20 2nqiA1 PHE 214 HE2 0.06 0.02 -0.19 -0.04 7.38 7.23 2nqiA1 PHE 214 HZ 0.04 0.04 -0.67 -0.04 7.32 6.68 2nqiA1 GLU 215 H 0.16 0.59 -0.17 -0.55 8.60 8.64 2nqiA1 GLU 215 HA 0.07 -0.07 0.55 -0.75 4.29 4.08 2nqiA1 GLU 215 HB2 0.09 0.12 0.14 -0.04 2.09 2.40 2nqiA1 GLU 215 HB3 0.13 -0.02 0.04 -0.04 1.99 2.09 2nqiA1 GLU 215 HG2 0.06 0.16 0.03 -0.04 2.34 2.55 2nqiA1 GLU 215 HG3 0.12 -0.01 0.04 -0.04 2.34 2.44 2nqiA1 ASP 216 H -0.00 0.40 -0.19 -0.55 8.40 8.06 2nqiA1 ASP 216 HA 0.06 0.25 0.59 -0.75 4.63 4.77 2nqiA1 ASP 216 HB2 -0.19 0.06 0.14 -0.04 2.71 2.68 2nqiA1 ASP 216 HB3 -0.05 -0.06 0.13 -0.04 2.70 2.68 2nqiA1 PHE 217 H 0.07 0.30 -0.45 -0.55 8.34 7.71 2nqiA1 PHE 217 HA 0.29 0.20 1.02 -0.75 4.62 5.38 2nqiA1 PHE 217 HB2 0.17 0.03 0.04 -0.04 3.15 3.35 2nqiA1 PHE 217 HB3 0.17 -0.01 0.11 -0.04 3.06 3.29 2nqiA1 PHE 217 HD2 0.17 0.04 -0.10 -0.04 7.28 7.35 2nqiA1 PHE 217 HE2 0.00 -0.05 -0.15 -0.04 7.38 7.15 2nqiA1 PHE 217 HZ -0.30 -0.06 -0.10 -0.04 7.32 6.83 2nqiA1 THR 218 H 0.14 0.18 -0.13 -0.55 8.28 7.93 2nqiA1 THR 218 HA 0.43 0.26 1.01 -0.75 4.39 5.34 2nqiA1 THR 218 HB 0.06 -0.05 -0.02 -0.04 4.32 4.26 2nqiA1 THR 218 HG23 0.14 0.01 -0.19 -0.04 1.22 1.14 2nqiA1 GLY 219 H -0.28 0.69 0.32 -0.55 8.43 8.61 2nqiA1 GLY 219 HA2 -1.52 0.02 0.35 -0.51 4.01 2.36 2nqiA1 GLY 219 HA3 -1.84 0.04 0.59 -0.51 4.01 2.28 2nqiA1 GLY 220 H -0.14 -0.01 -0.17 -0.55 8.43 7.57 2nqiA1 GLY 220 HA2 -0.11 0.10 0.44 -0.51 4.01 3.92 2nqiA1 GLY 220 HA3 -0.05 0.05 0.12 -0.51 4.01 3.62 2nqiA1 VAL 221 H -0.03 0.54 0.21 -0.55 8.24 8.41 2nqiA1 VAL 221 HA 0.00 0.11 0.74 -0.75 4.13 4.24 2nqiA1 VAL 221 HB -0.00 -0.01 0.17 -0.04 2.12 2.24 2nqiA1 VAL 221 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.80 2nqiA1 VAL 221 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.88 2nqiA1 THR 222 H 0.05 0.18 0.15 -0.55 8.28 8.12 2nqiA1 THR 222 HA 0.10 0.31 1.19 -0.75 4.39 5.24 2nqiA1 THR 222 HB 0.17 -0.03 -0.08 -0.04 4.32 4.34 2nqiA1 THR 222 HG23 0.21 -0.01 -0.11 -0.04 1.22 1.27 2nqiA1 GLU 223 H 0.12 0.71 0.43 -0.55 8.60 9.32 2nqiA1 GLU 223 HA 0.07 0.14 0.74 -0.75 4.29 4.49 2nqiA1 GLU 223 HB2 -0.19 0.00 0.14 -0.04 2.09 2.00 2nqiA1 GLU 223 HB3 -0.02 0.04 -0.08 -0.04 1.99 1.89 2nqiA1 GLU 223 HG2 0.10 0.08 0.10 -0.04 2.34 2.58 2nqiA1 GLU 223 HG3 -0.12 -0.03 -0.22 -0.04 2.34 1.92 2nqiA1 TRP 224 H -0.21 0.25 0.22 -0.55 7.97 7.69 2nqiA1 TRP 224 HA 0.03 0.23 1.02 -0.75 4.62 5.14 2nqiA1 TRP 224 HB2 0.03 0.04 0.11 -0.04 3.23 3.37 2nqiA1 TRP 224 HB3 0.01 -0.05 -0.14 -0.04 3.23 3.00 2nqiA1 TRP 224 HD1 -0.05 -0.01 -0.04 -0.04 7.22 7.08 2nqiA1 TRP 224 HE1 -0.04 0.03 -0.03 -0.04 10.20 10.12 2nqiA1 TRP 224 HE3 0.03 0.09 -0.19 -0.04 7.59 7.48 2nqiA1 TRP 224 HZ2 -0.02 0.02 -0.04 -0.04 7.44 7.36 2nqiA1 TRP 224 HZ3 0.01 0.02 -0.08 -0.04 7.13 7.04 2nqiA1 TRP 224 HH2 -0.01 0.01 -0.04 -0.04 7.19 7.11 2nqiA1 TYR 225 H 0.39 0.73 0.43 -0.55 8.29 9.28 2nqiA1 TYR 225 HA -0.37 0.18 0.94 -0.75 4.56 4.55 2nqiA1 TYR 225 HB2 0.08 -0.07 0.07 -0.04 3.06 3.10 2nqiA1 TYR 225 HB3 -0.01 0.03 -0.08 -0.04 2.98 2.87 2nqiA1 TYR 225 HD2 -0.00 0.03 -0.12 -0.04 7.15 7.01 2nqiA1 TYR 225 HE2 -0.02 0.01 -0.12 -0.04 6.85 6.67 2nqiA1 ASP 226 H -0.28 0.24 0.10 -0.55 8.40 7.91 2nqiA1 ASP 226 HA 0.31 0.23 0.87 -0.75 4.63 5.28 2nqiA1 ASP 226 HB2 -0.10 0.03 0.08 -0.04 2.71 2.68 2nqiA1 ASP 226 HB3 -0.13 0.04 0.19 -0.04 2.70 2.76 2nqiA1 LEU 227 H 0.12 0.67 0.13 -0.55 8.37 8.75 2nqiA1 LEU 227 HA 0.04 -0.03 0.06 -0.75 4.35 3.67 2nqiA1 LEU 227 HB2 -0.05 0.19 -0.11 -0.04 1.64 1.63 2nqiA1 LEU 227 HB3 -0.14 0.05 0.03 -0.04 1.64 1.54 2nqiA1 LEU 227 HG 0.09 0.00 -0.36 -0.04 1.64 1.33 2nqiA1 LEU 227 HD13 -0.31 -0.02 -0.47 -0.04 0.93 0.08 2nqiA1 LEU 227 HD23 0.12 -0.03 -0.20 -0.04 0.89 0.74 2nqiA1 GLN 228 H 0.04 0.09 -0.25 -0.55 8.47 7.80 2nqiA1 GLN 228 HA -0.01 0.19 0.69 -0.75 4.36 4.48 2nqiA1 GLN 228 HB2 0.03 -0.05 0.09 -0.04 2.15 2.17 2nqiA1 GLN 228 HB3 0.01 -0.01 0.15 -0.04 2.02 2.13 2nqiA1 GLN 228 HG2 -0.00 -0.04 0.05 -0.04 2.40 2.37 2nqiA1 GLN 228 HG3 -0.01 0.04 0.08 -0.04 2.39 2.45 2nqiA1 GLN 228 HE21 -0.08 0.45 0.01 -0.04 6.97 7.31 2nqiA1 GLN 228 HE22 -0.06 -0.02 0.04 -0.04 7.69 7.61 2nqiA1 LYS 229 H 0.02 0.39 -0.52 -0.55 8.42 7.75 2nqiA1 LYS 229 HA 0.01 0.14 0.67 -0.75 4.32 4.38 2nqiA1 LYS 229 HB2 -0.01 0.02 0.07 -0.04 1.87 1.91 2nqiA1 LYS 229 HB3 -0.01 -0.04 0.17 -0.04 1.79 1.87 2nqiA1 LYS 229 HG2 0.01 0.06 -0.03 -0.04 1.46 1.45 2nqiA1 LYS 229 HG3 0.02 -0.07 -0.42 -0.04 1.46 0.94 2nqiA1 LYS 229 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.59 2nqiA1 LYS 229 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2nqiA1 LYS 229 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2nqiA1 LYS 229 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 2nqiA1 ALA 230 H 0.02 0.25 -0.14 -0.55 8.40 7.98 2nqiA1 ALA 230 HA 0.07 0.02 0.23 -0.75 4.34 3.90 2nqiA1 ALA 230 HB3 0.06 -0.00 0.04 -0.04 1.41 1.47 2nqiA1 PRO 231 HA 0.03 0.15 0.62 -0.51 4.44 4.73 2nqiA1 PRO 231 HB2 0.03 -0.13 0.03 -0.04 2.28 2.17 2nqiA1 PRO 231 HB3 0.05 0.12 0.14 -0.04 2.02 2.28 2nqiA1 PRO 231 HG2 -0.01 -0.09 0.02 -0.04 2.03 1.91 2nqiA1 PRO 231 HG3 0.15 0.10 0.06 -0.04 2.03 2.29 2nqiA1 PRO 231 HD2 0.08 0.01 0.17 -0.04 3.68 3.91 2nqiA1 PRO 231 HD3 0.13 0.23 0.19 -0.04 3.65 4.16 2nqiA1 SER 232 H 0.03 0.18 0.16 -0.55 8.46 8.29 2nqiA1 SER 232 HA 0.06 0.14 0.33 -0.75 4.49 4.27 2nqiA1 SER 232 HB2 0.03 0.01 0.10 -0.04 3.95 4.05 2nqiA1 SER 232 HB3 0.03 0.07 0.12 -0.04 3.93 4.11 2nqiA1 ASP 233 H 0.02 0.07 -0.38 -0.55 8.40 7.56 2nqiA1 ASP 233 HA 0.01 0.24 0.95 -0.75 4.63 5.06 2nqiA1 ASP 233 HB2 -0.02 -0.02 0.13 -0.04 2.71 2.76 2nqiA1 ASP 233 HB3 -0.00 0.05 -0.01 -0.04 2.70 2.70 2nqiA1 LEU 234 H 0.05 0.59 -0.39 -0.55 8.37 8.07 2nqiA1 LEU 234 HA -0.13 0.03 0.21 -0.75 4.35 3.70 2nqiA1 LEU 234 HB2 0.05 0.14 0.07 -0.04 1.64 1.85 2nqiA1 LEU 234 HB3 0.30 0.02 0.00 -0.04 1.64 1.92 2nqiA1 LEU 234 HG 0.11 -0.04 -0.23 -0.04 1.64 1.45 2nqiA1 LEU 234 HD13 -0.53 -0.01 -0.03 -0.04 0.93 0.32 2nqiA1 LEU 234 HD23 0.20 0.01 -0.09 -0.04 0.89 0.97 2nqiA1 TYR 235 H -0.07 0.18 -0.22 -0.55 8.29 7.63 2nqiA1 TYR 235 HA -0.63 0.08 0.42 -0.75 4.56 3.67 2nqiA1 TYR 235 HB2 -1.21 0.01 0.04 -0.04 3.06 1.86 2nqiA1 TYR 235 HB3 -0.38 0.03 0.02 -0.04 2.98 2.61 2nqiA1 TYR 235 HD2 -0.85 0.02 -0.12 -0.04 7.15 6.15 2nqiA1 TYR 235 HE2 -0.17 0.08 -0.17 -0.04 6.85 6.56 2nqiA1 GLN 236 H -0.06 0.16 -0.24 -0.55 8.47 7.78 2nqiA1 GLN 236 HA -0.15 0.05 0.46 -0.75 4.36 3.96 2nqiA1 GLN 236 HB2 -0.06 0.14 0.09 -0.04 2.15 2.29 2nqiA1 GLN 236 HB3 -0.06 0.02 0.01 -0.04 2.02 1.94 2nqiA1 GLN 236 HG2 -0.01 -0.06 0.03 -0.04 2.40 2.33 2nqiA1 GLN 236 HG3 -0.02 0.03 0.02 -0.04 2.39 2.38 2nqiA1 GLN 236 HE21 -0.03 0.02 -0.02 -0.04 6.97 6.91 2nqiA1 GLN 236 HE22 -0.05 0.02 0.01 -0.04 7.69 7.64 2nqiA1 ILE 237 H -0.13 0.42 -0.17 -0.55 8.25 7.82 2nqiA1 ILE 237 HA -0.10 0.04 0.46 -0.75 4.18 3.82 2nqiA1 ILE 237 HB -0.23 0.11 0.10 -0.04 1.89 1.83 2nqiA1 ILE 237 HG12 -0.05 0.01 -0.03 -0.04 1.49 1.37 2nqiA1 ILE 237 HG13 -0.08 0.09 -0.05 -0.04 1.21 1.13 2nqiA1 ILE 237 HG23 -0.17 -0.00 -0.16 -0.04 0.93 0.55 2nqiA1 ILE 237 HD13 -0.08 -0.03 -0.15 -0.04 0.88 0.59 2nqiA1 ILE 238 H -0.26 0.52 -0.14 -0.55 8.25 7.82 2nqiA1 ILE 238 HA -0.18 0.04 0.40 -0.75 4.18 3.68 2nqiA1 ILE 238 HB -0.46 0.09 0.13 -0.04 1.89 1.60 2nqiA1 ILE 238 HG12 -0.12 -0.02 -0.07 -0.04 1.49 1.24 2nqiA1 ILE 238 HG13 -0.17 0.11 -0.02 -0.04 1.21 1.08 2nqiA1 ILE 238 HG23 -0.28 -0.00 -0.20 -0.04 0.93 0.40 2nqiA1 ILE 238 HD13 0.02 -0.03 -0.13 -0.04 0.88 0.71 2nqiA1 LEU 239 H -0.42 0.60 -0.03 -0.55 8.37 7.98 2nqiA1 LEU 239 HA -0.27 0.04 0.47 -0.75 4.35 3.84 2nqiA1 LEU 239 HB2 -0.23 0.08 0.16 -0.04 1.64 1.61 2nqiA1 LEU 239 HB3 -0.17 -0.01 -0.02 -0.04 1.64 1.39 2nqiA1 LEU 239 HG -0.88 0.12 0.03 -0.04 1.64 0.87 2nqiA1 LEU 239 HD13 -0.07 -0.04 -0.09 -0.04 0.93 0.69 2nqiA1 LEU 239 HD23 -0.26 -0.02 -0.02 -0.04 0.89 0.55 2nqiA1 LYS 240 H -0.15 0.44 -0.32 -0.55 8.42 7.84 2nqiA1 LYS 240 HA -0.08 0.05 0.40 -0.75 4.32 3.93 2nqiA1 LYS 240 HB2 -0.08 0.01 0.08 -0.04 1.87 1.84 2nqiA1 LYS 240 HB3 -0.08 0.06 0.12 -0.04 1.79 1.85 2nqiA1 LYS 240 HG2 -0.05 -0.00 -0.19 -0.04 1.46 1.18 2nqiA1 LYS 240 HG3 -0.05 -0.02 0.02 -0.04 1.46 1.38 2nqiA1 LYS 240 HD2 -0.04 -0.03 -0.03 -0.04 1.69 1.55 2nqiA1 LYS 240 HD3 -0.04 -0.00 -0.05 -0.04 1.68 1.55 2nqiA1 LYS 240 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.89 2nqiA1 LYS 240 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 2nqiA1 ALA 241 H -0.11 0.52 -0.08 -0.55 8.40 8.18 2nqiA1 ALA 241 HA -0.07 -0.00 0.45 -0.75 4.34 3.97 2nqiA1 ALA 241 HB3 -0.08 0.01 0.02 -0.04 1.41 1.31 2nqiA1 LEU 242 H -0.13 0.57 -0.20 -0.55 8.37 8.06 2nqiA1 LEU 242 HA -0.10 0.15 0.42 -0.75 4.35 4.07 2nqiA1 LEU 242 HB2 -0.13 0.07 0.12 -0.04 1.64 1.65 2nqiA1 LEU 242 HB3 -0.10 -0.00 -0.02 -0.04 1.64 1.48 2nqiA1 LEU 242 HG -0.15 0.01 -0.07 -0.04 1.64 1.39 2nqiA1 LEU 242 HD13 -0.17 -0.05 -0.26 -0.04 0.93 0.41 2nqiA1 LEU 242 HD23 -0.12 0.03 -0.17 -0.04 0.89 0.60 2nqiA1 GLU 243 H -0.09 0.37 -0.24 -0.55 8.60 8.10 2nqiA1 GLU 243 HA -0.05 0.03 0.46 -0.75 4.29 3.98 2nqiA1 GLU 243 HB2 -0.06 -0.05 0.15 -0.04 2.09 2.09 2nqiA1 GLU 243 HB3 -0.06 0.09 0.25 -0.04 1.99 2.22 2nqiA1 GLU 243 HG2 -0.04 -0.07 -0.00 -0.04 2.34 2.18 2nqiA1 GLU 243 HG3 -0.04 0.05 -0.34 -0.04 2.34 1.97 2nqiA1 ARG 244 H -0.06 0.48 -0.09 -0.55 8.46 8.24 2nqiA1 ARG 244 HA -0.04 0.11 0.69 -0.75 4.34 4.34 2nqiA1 ARG 244 HB2 -0.04 -0.03 0.16 -0.04 1.90 1.95 2nqiA1 ARG 244 HB3 -0.04 -0.05 0.10 -0.04 1.80 1.77 2nqiA1 ARG 244 HG2 -0.06 0.28 0.26 -0.04 1.67 2.11 2nqiA1 ARG 244 HG3 -0.05 -0.09 0.04 -0.04 1.67 1.53 2nqiA1 ARG 244 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.13 2nqiA1 ARG 244 HD3 -0.04 -0.04 -0.15 -0.04 3.22 2.95 2nqiA1 GLY 245 H -0.06 0.31 -0.58 -0.55 8.43 7.55 2nqiA1 GLY 245 HA2 -0.07 0.12 0.30 -0.51 4.01 3.86 2nqiA1 GLY 245 HA3 -0.05 -0.03 0.55 -0.51 4.01 3.97 2nqiA1 SER 246 H -0.08 0.31 -0.05 -0.55 8.46 8.10 2nqiA1 SER 246 HA -0.10 0.04 0.64 -0.75 4.49 4.32 2nqiA1 SER 246 HB2 -0.09 -0.08 -0.10 -0.04 3.95 3.64 2nqiA1 SER 246 HB3 -0.10 0.06 -0.06 -0.04 3.93 3.79 2nqiA1 LEU 247 H -0.29 0.37 0.25 -0.55 8.37 8.16 2nqiA1 LEU 247 HA -0.26 0.24 0.82 -0.75 4.35 4.40 2nqiA1 LEU 247 HB2 -1.44 -0.16 0.05 -0.04 1.64 0.04 2nqiA1 LEU 247 HB3 -0.66 -0.02 -0.01 -0.04 1.64 0.91 2nqiA1 LEU 247 HG -0.20 0.03 0.01 -0.04 1.64 1.44 2nqiA1 LEU 247 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.93 2nqiA1 LEU 247 HD23 -0.08 0.03 -0.31 -0.04 0.89 0.50 2nqiA1 LEU 248 H -0.14 0.35 0.25 -0.55 8.37 8.29 2nqiA1 LEU 248 HA 0.03 0.32 1.15 -0.75 4.35 5.09 2nqiA1 LEU 248 HB2 -0.07 0.13 0.10 -0.04 1.64 1.76 2nqiA1 LEU 248 HB3 0.00 -0.05 0.03 -0.04 1.64 1.58 2nqiA1 LEU 248 HG -0.04 -0.00 -0.20 -0.04 1.64 1.35 2nqiA1 LEU 248 HD13 -0.12 -0.03 -0.48 -0.04 0.93 0.25 2nqiA1 LEU 248 HD23 -0.10 -0.02 -0.09 -0.04 0.89 0.64 2nqiA1 GLY 249 H 0.32 0.52 0.44 -0.55 8.43 9.17 2nqiA1 GLY 249 HA2 0.12 -0.02 0.79 -0.51 4.01 4.40 2nqiA1 GLY 249 HA3 0.21 0.02 0.52 -0.51 4.01 4.25 2nqiA1 CYS 250 H 0.11 0.64 0.43 -0.55 8.50 9.14 2nqiA1 CYS 250 HA 0.16 0.22 1.05 -0.75 4.58 5.26 2nqiA1 CYS 250 HB2 -0.04 0.03 0.14 -0.04 2.97 3.06 2nqiA1 CYS 250 HB3 0.14 0.01 -0.14 -0.04 2.97 2.94 2nqiA1 SER 251 H 0.28 0.49 0.42 -0.55 8.46 9.09 2nqiA1 SER 251 HA 0.43 0.28 0.75 -0.75 4.49 5.20 2nqiA1 SER 251 HB2 0.11 -0.04 -0.07 -0.04 3.95 3.91 2nqiA1 SER 251 HB3 0.14 0.09 -0.20 -0.04 3.93 3.92 2nqiA1 ILE 252 H 0.08 0.27 0.21 -0.55 8.25 8.27 2nqiA1 ILE 252 HA -0.08 0.07 0.98 -0.75 4.18 4.39 2nqiA1 ILE 252 HB -0.13 -0.11 0.23 -0.04 1.89 1.84 2nqiA1 ILE 252 HG12 -0.75 0.34 -0.07 -0.04 1.49 0.97 2nqiA1 ILE 252 HG13 -0.95 -0.13 -0.15 -0.04 1.21 -0.07 2nqiA1 ILE 252 HG23 -0.14 0.05 -0.10 -0.04 0.93 0.71 2nqiA1 ILE 252 HD13 -0.50 0.02 -0.18 -0.04 0.88 0.18 2nqiA1 ASN 253 H -0.01 0.15 0.07 -0.55 8.53 8.19 2nqiA1 ASN 253 HA -0.02 0.03 0.49 -0.75 4.76 4.51 2nqiA1 ASN 253 HB2 -0.02 -0.01 0.05 -0.04 2.88 2.85 2nqiA1 ASN 253 HB3 -0.02 0.02 0.06 -0.04 2.79 2.81 2nqiA1 ASN 253 HD21 -0.03 0.10 -0.20 -0.04 7.03 6.87 2nqiA1 ASN 253 HD22 -0.02 -0.05 -0.20 -0.04 7.74 7.44 2nqiA1 ILE 254 H -0.02 0.15 0.18 -0.55 8.25 8.02 2nqiA1 ILE 254 HA -0.03 0.07 0.79 -0.75 4.18 4.26 2nqiA1 ILE 254 HB -0.02 0.04 -0.01 -0.04 1.89 1.86 2nqiA1 ILE 254 HG12 -0.01 0.28 -0.45 -0.04 1.49 1.27 2nqiA1 ILE 254 HG13 -0.01 -0.09 -0.48 -0.04 1.21 0.58 2nqiA1 ILE 254 HG23 -0.00 0.02 0.07 -0.04 0.93 0.98 2nqiA1 ILE 254 HD13 -0.03 -0.05 -0.16 -0.04 0.88 0.60 2nqiA1 SER 255 H -0.02 0.18 0.08 -0.55 8.46 8.15 2nqiA1 SER 255 HA -0.01 0.14 0.29 -0.75 4.49 4.15 2nqiA1 SER 255 HB2 -0.01 -0.03 0.09 -0.04 3.95 3.96 2nqiA1 SER 255 HB3 -0.01 0.04 -0.08 -0.04 3.93 3.84 2nqiA1 ASP 256 H -0.01 -0.05 -0.05 -0.55 8.40 7.74 2nqiA1 ASP 256 HA -0.01 0.25 0.66 -0.75 4.63 4.78 2nqiA1 ASP 256 HB2 -0.01 -0.06 0.06 -0.04 2.71 2.66 2nqiA1 ASP 256 HB3 -0.01 -0.07 -0.06 -0.04 2.70 2.52 2nqiA1 ILE 257 H -0.01 -0.10 -0.10 -0.55 8.25 7.49 2nqiA1 ILE 257 HA -0.01 0.15 0.09 -0.75 4.18 3.66 2nqiA1 ILE 257 HB -0.00 0.50 0.64 -0.04 1.89 2.99 2nqiA1 ILE 257 HG12 -0.01 0.05 0.03 -0.04 1.49 1.52 2nqiA1 ILE 257 HG13 -0.00 0.00 0.04 -0.04 1.21 1.21 2nqiA1 ILE 257 HG23 -0.00 -0.04 -0.14 -0.04 0.93 0.71 2nqiA1 ILE 257 HD13 -0.00 -0.01 -0.00 -0.04 0.88 0.83 2nqiA1 ARG 258 H -0.01 -0.06 0.12 -0.55 8.46 7.97 2nqiA1 ARG 258 HA -0.02 0.07 -0.02 -0.75 4.34 3.62 2nqiA1 ARG 258 HB2 -0.01 -0.09 0.11 -0.04 1.90 1.87 2nqiA1 ARG 258 HB3 -0.00 0.20 0.33 -0.04 1.80 2.29 2nqiA1 ARG 258 HG2 -0.00 -0.07 -0.40 -0.04 1.67 1.16 2nqiA1 ARG 258 HG3 0.00 -0.04 -0.07 -0.04 1.67 1.52 2nqiA1 ARG 258 HD2 0.01 -0.01 0.05 -0.04 3.22 3.23 2nqiA1 ARG 258 HD3 0.01 0.09 -0.03 -0.04 3.22 3.25 2nqiA1 ASP 259 H -0.01 -0.04 0.05 -0.55 8.40 7.85 2nqiA1 ASP 259 HA -0.01 0.18 0.37 -0.75 4.63 4.41 2nqiA1 ASP 259 HB2 -0.00 -0.04 0.08 -0.04 2.71 2.71 2nqiA1 ASP 259 HB3 0.00 0.10 0.18 -0.04 2.70 2.94 2nqiA1 LEU 260 H -0.04 0.29 -0.33 -0.55 8.37 7.74 2nqiA1 LEU 260 HA -0.03 0.08 0.13 -0.75 4.35 3.77 2nqiA1 LEU 260 HB2 -0.04 -0.04 -0.02 -0.04 1.64 1.50 2nqiA1 LEU 260 HB3 -0.13 0.02 0.08 -0.04 1.64 1.57 2nqiA1 LEU 260 HG -0.02 0.01 0.13 -0.04 1.64 1.72 2nqiA1 LEU 260 HD13 0.05 0.02 0.11 -0.04 0.93 1.07 2nqiA1 LEU 260 HD23 -0.04 -0.02 0.06 -0.04 0.89 0.85 2nqiA1 GLU 261 H -0.04 0.24 0.28 -0.55 8.60 8.53 2nqiA1 GLU 261 HA -0.03 0.02 0.43 -0.75 4.29 3.96 2nqiA1 GLU 261 HB2 -0.14 0.35 0.32 -0.04 2.09 2.58 2nqiA1 GLU 261 HB3 -0.04 -0.14 0.20 -0.04 1.99 1.96 2nqiA1 GLU 261 HG2 -0.07 -0.06 -0.56 -0.04 2.34 1.61 2nqiA1 GLU 261 HG3 -0.04 0.05 -0.04 -0.04 2.34 2.26 2nqiA1 ALA 262 H -0.01 0.12 0.16 -0.55 8.40 8.13 2nqiA1 ALA 262 HA -0.01 0.09 0.72 -0.75 4.34 4.37 2nqiA1 ALA 262 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 2nqiA1 ILE 263 H -0.01 0.07 -0.00 -0.55 8.25 7.75 2nqiA1 ILE 263 HA -0.01 0.31 1.01 -0.75 4.18 4.73 2nqiA1 ILE 263 HB 0.02 -0.03 0.10 -0.04 1.89 1.93 2nqiA1 ILE 263 HG12 0.08 0.01 -0.22 -0.04 1.49 1.32 2nqiA1 ILE 263 HG13 0.09 -0.07 -0.03 -0.04 1.21 1.15 2nqiA1 ILE 263 HG23 0.04 0.06 -0.17 -0.04 0.93 0.83 2nqiA1 ILE 263 HD13 0.22 0.02 -0.09 -0.04 0.88 0.98 2nqiA1 THR 264 H -0.05 0.55 0.15 -0.55 8.28 8.39 2nqiA1 THR 264 HA -0.29 0.23 0.45 -0.75 4.39 4.03 2nqiA1 THR 264 HB -0.08 -0.03 0.12 -0.04 4.32 4.29 2nqiA1 THR 264 HG23 -0.09 0.07 -0.09 -0.04 1.22 1.07 2nqiA1 PHE 265 H -0.22 0.16 0.15 -0.55 8.34 7.88 2nqiA1 PHE 265 HA -0.01 0.17 0.36 -0.75 4.62 4.39 2nqiA1 PHE 265 HB2 -0.01 -0.04 0.13 -0.04 3.15 3.19 2nqiA1 PHE 265 HB3 -0.02 0.04 0.08 -0.04 3.06 3.12 2nqiA1 PHE 265 HD2 -0.00 -0.00 0.05 -0.04 7.28 7.28 2nqiA1 PHE 265 HE2 -0.00 0.00 0.02 -0.04 7.38 7.36 2nqiA1 PHE 265 HZ -0.00 -0.00 0.02 -0.04 7.32 7.30 2nqiA1 LYS 266 H 0.09 0.01 -0.28 -0.55 8.42 7.69 2nqiA1 LYS 266 HA -0.10 0.30 0.64 -0.75 4.32 4.40 2nqiA1 LYS 266 HB2 0.12 -0.01 0.04 -0.04 1.87 1.97 2nqiA1 LYS 266 HB3 -0.61 -0.12 0.11 -0.04 1.79 1.13 2nqiA1 LYS 266 HG2 0.06 -0.06 -0.11 -0.04 1.46 1.31 2nqiA1 LYS 266 HG3 -0.02 0.02 -0.02 -0.04 1.46 1.40 2nqiA1 LYS 266 HD2 -0.36 -0.03 -0.11 -0.04 1.69 1.15 2nqiA1 LYS 266 HD3 -0.15 0.13 -0.17 -0.04 1.68 1.45 2nqiA1 LYS 266 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.86 2nqiA1 LYS 266 HE3 -0.10 0.04 -0.05 -0.04 2.99 2.84 2nqiA1 ASN 267 H 0.03 0.46 -0.63 -0.55 8.53 7.84 2nqiA1 ASN 267 HA 0.04 0.13 0.12 -0.75 4.76 4.29 2nqiA1 ASN 267 HB2 -0.03 -0.06 -0.37 -0.04 2.88 2.38 2nqiA1 ASN 267 HB3 0.00 0.31 -0.04 -0.04 2.79 3.02 2nqiA1 ASN 267 HD21 0.08 -0.08 0.01 -0.04 7.03 7.00 2nqiA1 ASN 267 HD22 0.04 0.27 0.05 -0.04 7.74 8.06 2nqiA1 LEU 268 H 0.08 -0.08 -0.26 -0.55 8.37 7.56 2nqiA1 LEU 268 HA 0.18 0.22 0.74 -0.75 4.35 4.73 2nqiA1 LEU 268 HB2 -0.02 -0.08 -0.04 -0.04 1.64 1.46 2nqiA1 LEU 268 HB3 -0.08 0.07 -0.02 -0.04 1.64 1.57 2nqiA1 LEU 268 HG 0.42 -0.03 -0.23 -0.04 1.64 1.75 2nqiA1 LEU 268 HD13 -0.16 0.00 -0.10 -0.04 0.93 0.63 2nqiA1 LEU 268 HD23 0.08 0.02 -0.07 -0.04 0.89 0.89 2nqiA1 VAL 269 H 0.28 0.20 0.10 -0.55 8.24 8.27 2nqiA1 VAL 269 HA -0.04 0.23 0.91 -0.75 4.13 4.48 2nqiA1 VAL 269 HB -0.41 -0.05 0.11 -0.04 2.12 1.73 2nqiA1 VAL 269 HG13 -0.40 0.04 -0.06 -0.04 0.97 0.51 2nqiA1 VAL 269 HG23 -0.63 0.01 -0.07 -0.04 0.95 0.21 2nqiA1 ARG 270 H -0.02 0.75 0.28 -0.55 8.46 8.92 2nqiA1 ARG 270 HA -0.02 -0.01 0.60 -0.75 4.34 4.17 2nqiA1 ARG 270 HB2 -0.02 0.04 0.12 -0.04 1.90 2.00 2nqiA1 ARG 270 HB3 -0.03 -0.04 -0.00 -0.04 1.80 1.69 2nqiA1 ARG 270 HG2 -0.09 -0.04 -0.08 -0.04 1.67 1.42 2nqiA1 ARG 270 HG3 -0.07 0.06 -0.10 -0.04 1.67 1.52 2nqiA1 ARG 270 HD2 -0.06 0.10 -0.08 -0.04 3.22 3.13 2nqiA1 ARG 270 HD3 -0.06 -0.07 -0.09 -0.04 3.22 2.96 2nqiA1 GLY 271 H 0.02 0.87 0.37 -0.55 8.43 9.14 2nqiA1 GLY 271 HA2 0.03 -0.05 0.33 -0.51 4.01 3.81 2nqiA1 GLY 271 HA3 0.04 0.03 0.46 -0.51 4.01 4.03 2nqiA1 HIS 272 H 0.16 0.14 -0.20 -0.55 8.41 7.96 2nqiA1 HIS 272 HA -0.01 0.05 0.75 -0.75 4.63 4.66 2nqiA1 HIS 272 HB2 -0.10 0.11 -0.25 -0.04 3.26 2.98 2nqiA1 HIS 272 HB3 -0.07 0.17 -0.04 -0.04 3.20 3.22 2nqiA1 HIS 272 HD2 -1.17 -0.04 -0.05 -0.04 6.97 5.67 2nqiA1 HIS 272 HE1 -0.22 -0.02 0.03 -0.04 7.75 7.49 2nqiA1 ALA 273 H -0.33 0.04 0.12 -0.55 8.40 7.68 2nqiA1 ALA 273 HA 0.03 0.16 0.63 -0.75 4.34 4.40 2nqiA1 ALA 273 HB3 -0.08 -0.01 -0.05 -0.04 1.41 1.22 2nqiA1 TYR 274 H 0.21 0.62 0.50 -0.55 8.29 9.06 2nqiA1 TYR 274 HA -0.11 0.26 0.99 -0.75 4.56 4.95 2nqiA1 TYR 274 HB2 -0.02 -0.06 0.07 -0.04 3.06 3.01 2nqiA1 TYR 274 HB3 -0.10 -0.00 -0.07 -0.04 2.98 2.78 2nqiA1 TYR 274 HD2 0.14 0.05 -0.19 -0.04 7.15 7.11 2nqiA1 TYR 274 HE2 0.32 0.15 0.07 -0.04 6.85 7.35 2nqiA1 SER 275 H -0.01 0.57 0.35 -0.55 8.46 8.82 2nqiA1 SER 275 HA 0.06 0.14 1.01 -0.75 4.49 4.94 2nqiA1 SER 275 HB2 -0.05 -0.09 0.08 -0.04 3.95 3.85 2nqiA1 SER 275 HB3 0.01 0.12 0.08 -0.04 3.93 4.10 2nqiA1 VAL 276 H 0.01 0.50 0.18 -0.55 8.24 8.37 2nqiA1 VAL 276 HA -0.22 0.12 1.01 -0.75 4.13 4.28 2nqiA1 VAL 276 HB -0.08 -0.02 -0.02 -0.04 2.12 1.95 2nqiA1 VAL 276 HG13 -0.24 0.02 -0.12 -0.04 0.97 0.59 2nqiA1 VAL 276 HG23 -0.16 -0.04 -0.18 -0.04 0.95 0.53 2nqiA1 THR 277 H -0.27 0.54 0.29 -0.55 8.28 8.28 2nqiA1 THR 277 HA -0.14 0.26 0.87 -0.75 4.39 4.64 2nqiA1 THR 277 HB -0.15 0.03 0.01 -0.04 4.32 4.17 2nqiA1 THR 277 HG23 -0.12 0.03 -0.30 -0.04 1.22 0.78 2nqiA1 ASP 278 H -0.30 0.35 0.31 -0.55 8.40 8.20 2nqiA1 ASP 278 HA -0.11 0.18 0.39 -0.75 4.63 4.34 2nqiA1 ASP 278 HB2 -0.23 0.07 -0.31 -0.04 2.71 2.21 2nqiA1 ASP 278 HB3 -0.34 -0.11 -0.12 -0.04 2.70 2.09 2nqiA1 ALA 279 H -0.00 0.37 0.10 -0.55 8.40 8.32 2nqiA1 ALA 279 HA 0.15 0.16 0.64 -0.75 4.34 4.53 2nqiA1 ALA 279 HB3 -0.33 0.01 0.06 -0.04 1.41 1.10 2nqiA1 LYS 280 H 0.33 0.39 0.11 -0.55 8.42 8.70 2nqiA1 LYS 280 HA 0.06 0.16 0.78 -0.75 4.32 4.57 2nqiA1 LYS 280 HB2 -0.17 -0.04 -0.10 -0.04 1.87 1.52 2nqiA1 LYS 280 HB3 -0.07 0.07 -0.03 -0.04 1.79 1.72 2nqiA1 LYS 280 HG2 0.26 -0.10 -0.54 -0.04 1.46 1.04 2nqiA1 LYS 280 HG3 0.23 0.05 -0.13 -0.04 1.46 1.58 2nqiA1 LYS 280 HD2 0.03 -0.02 0.03 -0.04 1.69 1.69 2nqiA1 LYS 280 HD3 0.04 0.08 0.15 -0.04 1.68 1.91 2nqiA1 LYS 280 HE2 0.10 0.02 -0.03 -0.04 2.99 3.05 2nqiA1 LYS 280 HE3 0.04 -0.01 0.02 -0.04 2.99 3.00 2nqiA1 GLN 281 H -0.02 0.21 0.17 -0.55 8.47 8.29 2nqiA1 GLN 281 HA -0.15 0.17 0.94 -0.75 4.36 4.56 2nqiA1 GLN 281 HB2 -0.03 0.02 0.11 -0.04 2.15 2.22 2nqiA1 GLN 281 HB3 -0.07 -0.00 -0.04 -0.04 2.02 1.87 2nqiA1 GLN 281 HG2 -0.06 -0.02 -0.09 -0.04 2.40 2.19 2nqiA1 GLN 281 HG3 0.05 -0.05 -0.16 -0.04 2.39 2.19 2nqiA1 GLN 281 HE21 0.03 0.08 0.00 -0.04 6.97 7.04 2nqiA1 GLN 281 HE22 0.04 -0.12 0.08 -0.04 7.69 7.65 2nqiA1 VAL 282 H -0.28 0.60 0.34 -0.55 8.24 8.35 2nqiA1 VAL 282 HA -0.09 0.22 0.96 -0.75 4.13 4.46 2nqiA1 VAL 282 HB -0.07 -0.03 -0.05 -0.04 2.12 1.92 2nqiA1 VAL 282 HG13 -0.27 0.01 -0.19 -0.04 0.97 0.48 2nqiA1 VAL 282 HG23 -0.75 0.02 -0.11 -0.04 0.95 0.07 2nqiA1 THR 283 H 0.03 0.14 0.11 -0.55 8.28 8.02 2nqiA1 THR 283 HA 0.04 0.25 0.63 -0.75 4.39 4.56 2nqiA1 THR 283 HB 0.06 -0.09 0.19 -0.04 4.32 4.43 2nqiA1 THR 283 HG23 0.03 -0.02 -0.31 -0.04 1.22 0.88 2nqiA1 TYR 284 H 0.19 1.05 0.21 -0.55 8.29 9.19 2nqiA1 TYR 284 HA 0.12 0.20 0.52 -0.75 4.56 4.66 2nqiA1 TYR 284 HB2 0.32 -0.07 -0.13 -0.04 3.06 3.13 2nqiA1 TYR 284 HB3 0.14 0.09 0.09 -0.04 2.98 3.26 2nqiA1 TYR 284 HD2 0.13 0.03 -0.13 -0.04 7.15 7.14 2nqiA1 TYR 284 HE2 -0.15 0.02 0.00 -0.04 6.85 6.68 2nqiA1 GLN 285 H -0.21 0.67 0.30 -0.55 8.47 8.69 2nqiA1 GLN 285 HA -0.14 0.06 0.37 -0.75 4.36 3.90 2nqiA1 GLN 285 HB2 -0.45 0.00 -0.17 -0.04 2.15 1.49 2nqiA1 GLN 285 HB3 -0.14 0.01 0.29 -0.04 2.02 2.13 2nqiA1 GLN 285 HG2 -0.16 0.00 0.07 -0.04 2.40 2.28 2nqiA1 GLN 285 HG3 -0.29 0.06 0.12 -0.04 2.39 2.23 2nqiA1 GLN 285 HE21 -0.11 -0.02 -0.01 -0.04 6.97 6.79 2nqiA1 GLN 285 HE22 -0.11 0.01 0.01 -0.04 7.69 7.56 2nqiA1 GLY 286 H -0.01 0.12 -0.24 -0.55 8.43 7.75 2nqiA1 GLY 286 HA2 0.01 -0.03 0.18 -0.51 4.01 3.67 2nqiA1 GLY 286 HA3 -0.00 0.09 0.36 -0.51 4.01 3.95 2nqiA1 GLN 287 H 0.05 0.34 -0.73 -0.55 8.47 7.59 2nqiA1 GLN 287 HA 0.03 0.11 0.87 -0.75 4.36 4.62 2nqiA1 GLN 287 HB2 0.05 0.05 -0.09 -0.04 2.15 2.13 2nqiA1 GLN 287 HB3 0.13 0.13 0.07 -0.04 2.02 2.30 2nqiA1 GLN 287 HG2 0.07 -0.05 -0.01 -0.04 2.40 2.38 2nqiA1 GLN 287 HG3 0.05 0.16 -0.07 -0.04 2.39 2.49 2nqiA1 GLN 287 HE21 0.01 -0.02 0.07 -0.04 6.97 6.99 2nqiA1 GLN 287 HE22 0.01 0.05 0.09 -0.04 7.69 7.80 2nqiA1 ARG 288 H 0.01 0.13 0.12 -0.55 8.46 8.18 2nqiA1 ARG 288 HA -0.01 0.18 0.54 -0.75 4.34 4.29 2nqiA1 ARG 288 HB2 -0.01 0.01 0.07 -0.04 1.90 1.93 2nqiA1 ARG 288 HB3 -0.03 -0.02 0.06 -0.04 1.80 1.77 2nqiA1 ARG 288 HG2 -0.09 -0.02 -0.16 -0.04 1.67 1.36 2nqiA1 ARG 288 HG3 -0.04 0.01 -0.09 -0.04 1.67 1.51 2nqiA1 ARG 288 HD2 -0.10 -0.07 -0.14 -0.04 3.22 2.87 2nqiA1 ARG 288 HD3 -0.04 0.02 -0.07 -0.04 3.22 3.09 2nqiA1 VAL 289 H -0.10 0.62 0.36 -0.55 8.24 8.57 2nqiA1 VAL 289 HA -0.11 0.09 0.76 -0.75 4.13 4.11 2nqiA1 VAL 289 HB -0.22 -0.01 0.09 -0.04 2.12 1.94 2nqiA1 VAL 289 HG13 -0.28 -0.02 -0.12 -0.04 0.97 0.52 2nqiA1 VAL 289 HG23 0.10 0.04 -0.17 -0.04 0.95 0.87 2nqiA1 ASN 290 H -0.24 0.14 0.10 -0.55 8.53 7.99 2nqiA1 ASN 290 HA -0.34 0.11 0.64 -0.75 4.76 4.42 2nqiA1 ASN 290 HB2 -0.51 -0.10 0.19 -0.04 2.88 2.41 2nqiA1 ASN 290 HB3 -1.88 0.08 0.03 -0.04 2.79 0.98 2nqiA1 ASN 290 HD21 -0.30 0.05 -0.02 -0.04 7.03 6.71 2nqiA1 ASN 290 HD22 -0.57 -0.03 0.01 -0.04 7.74 7.10 2nqiA1 LEU 291 H -0.11 0.70 0.41 -0.55 8.37 8.83 2nqiA1 LEU 291 HA -0.11 0.10 1.07 -0.75 4.35 4.66 2nqiA1 LEU 291 HB2 -0.26 0.11 0.06 -0.04 1.64 1.51 2nqiA1 LEU 291 HB3 0.13 0.02 -0.01 -0.04 1.64 1.75 2nqiA1 LEU 291 HG -0.83 0.03 -0.12 -0.04 1.64 0.68 2nqiA1 LEU 291 HD13 -1.21 0.00 -0.17 -0.04 0.93 -0.48 2nqiA1 LEU 291 HD23 -1.59 -0.01 -0.30 -0.04 0.89 -1.05 2nqiA1 ILE 292 H 0.20 0.63 0.32 -0.55 8.25 8.86 2nqiA1 ILE 292 HA 0.06 0.21 0.90 -0.75 4.18 4.59 2nqiA1 ILE 292 HB 0.00 -0.04 -0.09 -0.04 1.89 1.73 2nqiA1 ILE 292 HG12 -0.56 -0.03 -0.22 -0.04 1.49 0.63 2nqiA1 ILE 292 HG13 -0.32 0.26 0.17 -0.04 1.21 1.27 2nqiA1 ILE 292 HG23 -0.28 -0.02 -0.15 -0.04 0.93 0.43 2nqiA1 ILE 292 HD13 -0.81 -0.03 -0.08 -0.04 0.88 -0.08 2nqiA1 ARG 293 H -0.37 0.76 0.31 -0.55 8.46 8.60 2nqiA1 ARG 293 HA -0.76 0.32 1.00 -0.75 4.34 4.15 2nqiA1 ARG 293 HB2 -2.80 -0.04 -0.13 -0.04 1.90 -1.10 2nqiA1 ARG 293 HB3 -0.84 -0.12 0.03 -0.04 1.80 0.84 2nqiA1 ARG 293 HG2 -0.70 0.02 -0.12 -0.04 1.67 0.83 2nqiA1 ARG 293 HG3 -1.41 0.01 -0.21 -0.04 1.67 0.02 2nqiA1 ARG 293 HD2 -0.45 0.04 -0.14 -0.04 3.22 2.63 2nqiA1 ARG 293 HD3 -0.99 0.01 -0.14 -0.04 3.22 2.06 2nqiA1 MET 294 H -0.69 0.65 0.42 -0.55 8.47 8.31 2nqiA1 MET 294 HA -0.34 0.24 1.01 -0.75 4.52 4.67 2nqiA1 ARG 295 H -0.12 0.50 0.31 -0.55 8.46 8.60 2nqiA1 ARG 295 HA -0.13 0.27 0.91 -0.75 4.34 4.63 2nqiA1 ARG 295 HB2 -0.14 -0.03 -0.22 -0.04 1.90 1.47 2nqiA1 ARG 295 HB3 -0.08 -0.06 0.03 -0.04 1.80 1.66 2nqiA1 ARG 295 HG2 -0.02 0.14 -0.38 -0.04 1.67 1.36 2nqiA1 ARG 295 HG3 -0.03 -0.04 -0.26 -0.04 1.67 1.30 2nqiA1 ARG 295 HD2 -0.05 -0.09 -0.14 -0.04 3.22 2.90 2nqiA1 ARG 295 HD3 -0.04 -0.04 -0.11 -0.04 3.22 2.99 2nqiA1 ASN 296 H 0.16 0.80 0.29 -0.55 8.53 9.23 2nqiA1 ASN 296 HA -0.49 0.10 0.78 -0.75 4.76 4.39 2nqiA1 ASN 296 HB2 0.25 0.07 0.27 -0.04 2.88 3.43 2nqiA1 ASN 296 HB3 0.12 -0.08 0.30 -0.04 2.79 3.09 2nqiA1 ASN 296 HD21 -1.05 -0.13 0.14 -0.04 7.03 5.95 2nqiA1 ASN 296 HD22 -0.03 0.49 0.31 -0.04 7.74 8.47 2nqiA1 PRO 297 HA -0.04 0.24 0.48 -0.51 4.44 4.61 2nqiA1 PRO 297 HB2 -0.05 -0.06 0.01 -0.04 2.28 2.14 2nqiA1 PRO 297 HB3 -0.12 0.02 -0.05 -0.04 2.02 1.83 2nqiA1 PRO 297 HG2 -0.24 -0.07 0.11 -0.04 2.03 1.80 2nqiA1 PRO 297 HG3 -0.34 0.07 0.17 -0.04 2.03 1.89 2nqiA1 PRO 297 HD2 -0.62 0.08 0.45 -0.04 3.68 3.56 2nqiA1 PRO 297 HD3 -0.29 0.08 0.44 -0.04 3.65 3.84 2nqiA1 TRP 298 H 0.10 0.05 -0.36 -0.55 7.97 7.22 2nqiA1 TRP 298 HA -0.02 0.05 0.66 -0.75 4.62 4.55 2nqiA1 TRP 298 HB2 0.02 0.18 0.10 -0.04 3.23 3.50 2nqiA1 TRP 298 HB3 0.00 0.02 -0.00 -0.04 3.23 3.20 2nqiA1 TRP 298 HD1 0.06 -0.04 -0.08 -0.04 7.22 7.12 2nqiA1 TRP 298 HE1 0.06 -0.06 -0.01 -0.04 10.20 10.15 2nqiA1 TRP 298 HE3 -0.03 0.07 -0.08 -0.04 7.59 7.52 2nqiA1 TRP 298 HZ2 -0.23 -0.03 -0.03 -0.04 7.44 7.12 2nqiA1 TRP 298 HZ3 -0.06 -0.03 -0.05 -0.04 7.13 6.94 2nqiA1 TRP 298 HH2 -0.13 -0.04 -0.05 -0.04 7.19 6.93 2nqiA1 GLY 299 H 0.14 0.58 -0.15 -0.55 8.43 8.45 2nqiA1 GLY 299 HA2 0.07 0.20 0.22 -0.51 4.01 3.99 2nqiA1 GLY 299 HA3 0.05 0.10 0.47 -0.51 4.01 4.13 2nqiA1 GLU 300 H 0.27 0.18 -0.36 -0.55 8.60 8.15 2nqiA1 GLU 300 HA 0.16 -0.11 0.14 -0.75 4.29 3.73 2nqiA1 GLU 300 HB2 0.14 -0.14 0.05 -0.04 2.09 2.09 2nqiA1 GLU 300 HB3 0.11 0.26 -0.12 -0.04 1.99 2.20 2nqiA1 GLU 300 HG2 0.20 0.09 -0.37 -0.04 2.34 2.22 2nqiA1 GLU 300 HG3 0.24 -0.06 -0.32 -0.04 2.34 2.17 2nqiA1 VAL 301 H 0.18 0.08 0.05 -0.55 8.24 8.00 2nqiA1 VAL 301 HA 0.17 -0.02 0.39 -0.75 4.13 3.92 2nqiA1 VAL 301 HB 0.39 0.11 0.25 -0.04 2.12 2.83 2nqiA1 VAL 301 HG13 0.21 0.02 -0.10 -0.04 0.97 1.06 2nqiA1 VAL 301 HG23 0.36 -0.01 -0.19 -0.04 0.95 1.07 2nqiA1 GLU 302 H 0.11 0.12 0.13 -0.55 8.60 8.42 2nqiA1 GLU 302 HA 0.14 0.20 0.91 -0.75 4.29 4.78 2nqiA1 GLU 302 HB2 0.11 -0.01 0.03 -0.04 2.09 2.17 2nqiA1 GLU 302 HB3 0.11 0.06 -0.05 -0.04 1.99 2.07 2nqiA1 GLU 302 HG2 0.48 0.13 -0.46 -0.04 2.34 2.45 2nqiA1 GLU 302 HG3 0.23 -0.20 -0.25 -0.04 2.34 2.07 2nqiA1 TRP 303 H -1.00 0.09 0.06 -0.55 7.97 6.57 2nqiA1 TRP 303 HA -0.27 0.19 0.46 -0.75 4.62 4.24 2nqiA1 TRP 303 HB2 -0.88 0.01 0.04 -0.04 3.23 2.35 2nqiA1 TRP 303 HB3 -1.39 -0.02 0.03 -0.04 3.23 1.81 2nqiA1 TRP 303 HD1 0.21 0.10 -0.17 -0.04 7.22 7.32 2nqiA1 TRP 303 HE1 0.24 0.50 -0.19 -0.04 10.20 10.70 2nqiA1 TRP 303 HE3 -0.06 0.07 -0.04 -0.04 7.59 7.51 2nqiA1 TRP 303 HZ2 0.11 -0.00 0.04 -0.04 7.44 7.55 2nqiA1 TRP 303 HZ3 0.00 -0.02 -0.02 -0.04 7.13 7.05 2nqiA1 TRP 303 HH2 0.05 0.03 0.01 -0.04 7.19 7.24 2nqiA1 LYS 304 H -0.50 0.59 0.28 -0.55 8.42 8.24 2nqiA1 LYS 304 HA -0.32 0.13 0.89 -0.75 4.32 4.26 2nqiA1 LYS 304 HB2 -0.23 -0.01 -0.02 -0.04 1.87 1.57 2nqiA1 LYS 304 HB3 -0.23 -0.04 0.15 -0.04 1.79 1.63 2nqiA1 LYS 304 HG2 -0.10 -0.06 -0.01 -0.04 1.46 1.24 2nqiA1 LYS 304 HG3 -0.09 0.26 -0.19 -0.04 1.46 1.39 2nqiA1 LYS 304 HD2 -0.06 0.01 -0.07 -0.04 1.69 1.53 2nqiA1 LYS 304 HD3 -0.08 -0.03 -0.01 -0.04 1.68 1.52 2nqiA1 LYS 304 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 2nqiA1 LYS 304 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2nqiA1 GLY 305 H -2.74 0.03 -0.06 -0.55 8.43 5.11 2nqiA1 GLY 305 HA2 -0.63 0.16 0.59 -0.51 4.01 3.62 2nqiA1 GLY 305 HA3 -1.53 0.02 0.36 -0.51 4.01 2.35 2nqiA1 PRO 306 HA -0.19 -0.05 0.56 -0.51 4.44 4.25 2nqiA1 PRO 306 HB2 0.29 -0.05 0.09 -0.04 2.28 2.57 2nqiA1 PRO 306 HB3 -0.25 0.04 0.08 -0.04 2.02 1.84 2nqiA1 PRO 306 HG2 0.12 0.05 0.10 -0.04 2.03 2.26 2nqiA1 PRO 306 HG3 -0.04 0.08 0.10 -0.04 2.03 2.13 2nqiA1 PRO 306 HD2 0.33 0.08 0.21 -0.04 3.68 4.26 2nqiA1 PRO 306 HD3 -0.09 0.17 0.19 -0.04 3.65 3.88 2nqiA1 TRP 307 H -0.25 0.03 0.17 -0.55 7.97 7.37 2nqiA1 TRP 307 HA -0.26 -0.03 0.22 -0.75 4.62 3.80 2nqiA1 TRP 307 HB2 0.29 0.22 -0.07 -0.04 3.23 3.64 2nqiA1 TRP 307 HB3 0.12 -0.01 -0.13 -0.04 3.23 3.18 2nqiA1 TRP 307 HD1 0.03 -0.05 -0.25 -0.04 7.22 6.91 2nqiA1 TRP 307 HE1 -0.31 0.01 -0.09 -0.04 10.20 9.77 2nqiA1 TRP 307 HE3 -2.37 0.07 -0.15 -0.04 7.59 5.10 2nqiA1 TRP 307 HZ2 -0.85 0.03 -0.11 -0.04 7.44 6.48 2nqiA1 TRP 307 HZ3 -1.18 0.04 -0.25 -0.04 7.13 5.70 2nqiA1 TRP 307 HH2 -0.15 0.03 -0.22 -0.04 7.19 6.81 2nqiA1 SER 308 H 0.34 0.27 -0.48 -0.55 8.46 8.05 2nqiA1 SER 308 HA 0.60 0.08 0.50 -0.75 4.49 4.91 2nqiA1 SER 308 HB2 0.07 0.11 0.12 -0.04 3.95 4.21 2nqiA1 SER 308 HB3 -0.16 -0.05 -0.23 -0.04 3.93 3.44 2nqiA1 ASP 309 H 0.30 0.20 0.17 -0.55 8.40 8.52 2nqiA1 ASP 309 HA 0.23 0.09 0.23 -0.75 4.63 4.43 2nqiA1 ASP 309 HB2 0.13 -0.04 0.15 -0.04 2.71 2.91 2nqiA1 ASP 309 HB3 0.09 -0.03 0.07 -0.04 2.70 2.79 2nqiA1 ASN 310 H 0.10 0.04 -0.35 -0.55 8.53 7.78 2nqiA1 ASN 310 HA 0.06 0.23 0.73 -0.75 4.76 5.03 2nqiA1 ASN 310 HB2 -0.02 -0.00 -0.01 -0.04 2.88 2.81 2nqiA1 ASN 310 HB3 -0.03 0.02 0.12 -0.04 2.79 2.85 2nqiA1 ASN 310 HD21 0.02 0.00 -0.06 -0.04 7.03 6.95 2nqiA1 ASN 310 HD22 -0.00 0.02 -0.03 -0.04 7.74 7.68 2nqiA1 SER 311 H 0.23 0.57 -0.34 -0.55 8.46 8.38 2nqiA1 SER 311 HA -0.16 0.12 0.32 -0.75 4.49 4.02 2nqiA1 SER 311 HB2 -0.17 -0.16 0.16 -0.04 3.95 3.74 2nqiA1 SER 311 HB3 -0.02 0.22 0.08 -0.04 3.93 4.16 2nqiA1 TYR 312 H -0.13 0.15 0.16 -0.55 8.29 7.92 2nqiA1 TYR 312 HA 0.02 0.22 0.57 -0.75 4.56 4.62 2nqiA1 TYR 312 HB2 -0.08 -0.04 0.10 -0.04 3.06 3.00 2nqiA1 TYR 312 HB3 -0.04 0.02 0.00 -0.04 2.98 2.93 2nqiA1 TYR 312 HD2 -0.02 -0.00 0.02 -0.04 7.15 7.11 2nqiA1 TYR 312 HE2 -0.01 0.02 -0.00 -0.04 6.85 6.81 2nqiA1 GLU 313 H -0.27 0.01 -0.17 -0.55 8.60 7.61 2nqiA1 GLU 313 HA -0.22 0.09 0.21 -0.75 4.29 3.62 2nqiA1 GLU 313 HB2 -1.40 -0.11 0.05 -0.04 2.09 0.59 2nqiA1 GLU 313 HB3 -3.19 0.08 -0.11 -0.04 1.99 -1.27 2nqiA1 GLU 313 HG2 -1.93 0.02 -0.04 -0.04 2.34 0.35 2nqiA1 GLU 313 HG3 -0.92 0.08 0.01 -0.04 2.34 1.47 2nqiA1 TRP 314 H 0.00 0.19 -0.58 -0.55 7.97 7.04 2nqiA1 TRP 314 HA 0.17 0.02 0.31 -0.75 4.62 4.36 2nqiA1 TRP 314 HB2 0.06 0.15 -0.07 -0.04 3.23 3.34 2nqiA1 TRP 314 HB3 0.10 0.03 -0.03 -0.04 3.23 3.29 2nqiA1 TRP 314 HD1 0.09 0.10 -0.14 -0.04 7.22 7.23 2nqiA1 TRP 314 HE1 0.38 0.35 -0.29 -0.04 10.20 10.60 2nqiA1 TRP 314 HE3 0.18 -0.03 -0.04 -0.04 7.59 7.65 2nqiA1 TRP 314 HZ2 0.14 0.05 -0.09 -0.04 7.44 7.50 2nqiA1 TRP 314 HZ3 -0.14 -0.01 -0.19 -0.04 7.13 6.74 2nqiA1 TRP 314 HH2 -1.00 0.01 -0.21 -0.04 7.19 5.95 2nqiA1 ASN 315 H 0.19 0.49 -0.17 -0.55 8.53 8.49 2nqiA1 ASN 315 HA 0.14 0.05 0.51 -0.75 4.76 4.71 2nqiA1 ASN 315 HB2 0.06 0.10 0.06 -0.04 2.88 3.06 2nqiA1 ASN 315 HB3 0.04 -0.05 0.05 -0.04 2.79 2.79 2nqiA1 ASN 315 HD21 0.20 -0.01 0.03 -0.04 7.03 7.21 2nqiA1 ASN 315 HD22 -0.01 -0.03 0.04 -0.04 7.74 7.69 2nqiA1 LYS 316 H 0.10 0.31 -0.50 -0.55 8.42 7.79 2nqiA1 LYS 316 HA -0.03 0.18 0.71 -0.75 4.32 4.42 2nqiA1 LYS 316 HB2 -0.07 0.10 0.04 -0.04 1.87 1.90 2nqiA1 LYS 316 HB3 -0.54 -0.16 0.13 -0.04 1.79 1.17 2nqiA1 LYS 316 HG2 -0.21 -0.03 -0.05 -0.04 1.46 1.13 2nqiA1 LYS 316 HG3 -0.22 -0.03 0.02 -0.04 1.46 1.19 2nqiA1 LYS 316 HD2 -0.06 0.16 -0.26 -0.04 1.69 1.49 2nqiA1 LYS 316 HD3 -0.04 -0.04 -0.32 -0.04 1.68 1.24 2nqiA1 LYS 316 HE2 -0.09 -0.01 -0.04 -0.04 2.99 2.81 2nqiA1 LYS 316 HE3 -0.08 0.02 -0.07 -0.04 2.99 2.82 2nqiA1 VAL 317 H 0.21 0.33 -0.15 -0.55 8.24 8.08 2nqiA1 VAL 317 HA 0.15 0.33 1.03 -0.75 4.13 4.89 2nqiA1 VAL 317 HB 0.21 -0.12 0.08 -0.04 2.12 2.25 2nqiA1 VAL 317 HG13 0.48 0.01 -0.23 -0.04 0.97 1.19 2nqiA1 VAL 317 HG23 0.45 0.07 -0.10 -0.04 0.95 1.32 2nqiA1 ASP 318 H 0.11 0.11 0.20 -0.55 8.40 8.27 2nqiA1 ASP 318 HA 0.08 0.20 0.48 -0.75 4.63 4.64 2nqiA1 ASP 318 HB2 0.08 0.06 0.14 -0.04 2.71 2.95 2nqiA1 ASP 318 HB3 0.07 0.05 0.16 -0.04 2.70 2.93 2nqiA1 PRO 319 HA 0.10 0.14 0.33 -0.51 4.44 4.50 2nqiA1 PRO 319 HB2 0.09 0.04 0.01 -0.04 2.28 2.38 2nqiA1 PRO 319 HB3 0.07 0.09 0.13 -0.04 2.02 2.28 2nqiA1 PRO 319 HG2 0.09 -0.03 0.11 -0.04 2.03 2.16 2nqiA1 PRO 319 HG3 0.06 0.09 0.11 -0.04 2.03 2.25 2nqiA1 PRO 319 HD2 0.07 0.04 0.25 -0.04 3.68 4.01 2nqiA1 PRO 319 HD3 0.07 0.24 0.23 -0.04 3.65 4.15 2nqiA1 TYR 320 H 0.20 0.09 -0.21 -0.55 8.29 7.82 2nqiA1 TYR 320 HA 0.03 0.13 0.47 -0.75 4.56 4.44 2nqiA1 TYR 320 HB2 0.03 0.02 0.08 -0.04 3.06 3.14 2nqiA1 TYR 320 HB3 0.03 -0.03 0.03 -0.04 2.98 2.97 2nqiA1 TYR 320 HD2 0.02 -0.01 -0.04 -0.04 7.15 7.08 2nqiA1 TYR 320 HE2 0.02 0.03 -0.02 -0.04 6.85 6.83 2nqiA1 GLU 321 H 0.11 0.17 -0.11 -0.55 8.60 8.23 2nqiA1 GLU 321 HA -0.11 0.11 0.55 -0.75 4.29 4.08 2nqiA1 GLU 321 HB2 0.11 0.08 0.13 -0.04 2.09 2.37 2nqiA1 GLU 321 HB3 0.08 0.00 -0.02 -0.04 1.99 2.00 2nqiA1 GLU 321 HG2 0.00 0.09 0.08 -0.04 2.34 2.48 2nqiA1 GLU 321 HG3 0.08 -0.03 0.06 -0.04 2.34 2.40 2nqiA1 ARG 322 H 0.11 0.39 -0.26 -0.55 8.46 8.15 2nqiA1 ARG 322 HA 0.16 -0.04 0.29 -0.75 4.34 4.00 2nqiA1 ARG 322 HB2 0.27 0.06 -0.03 -0.04 1.90 2.16 2nqiA1 ARG 322 HB3 0.09 0.11 0.04 -0.04 1.80 2.00 2nqiA1 ARG 322 HG2 -0.11 -0.00 -0.06 -0.04 1.67 1.46 2nqiA1 ARG 322 HG3 0.34 -0.10 0.02 -0.04 1.67 1.90 2nqiA1 ARG 322 HD2 0.07 -0.02 -0.08 -0.04 3.22 3.15 2nqiA1 ARG 322 HD3 0.14 -0.07 -0.13 -0.04 3.22 3.11 2nqiA1 GLU 323 H -0.05 0.32 -0.25 -0.55 8.60 8.07 2nqiA1 GLU 323 HA -0.09 0.15 0.53 -0.75 4.29 4.13 2nqiA1 GLU 323 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.07 2nqiA1 GLU 323 HB3 -0.01 -0.02 0.07 -0.04 1.99 1.99 2nqiA1 GLU 323 HG2 -0.05 0.05 0.24 -0.04 2.34 2.54 2nqiA1 GLU 323 HG3 -0.12 0.03 -0.02 -0.04 2.34 2.19 2nqiA1 GLN 324 H -0.25 0.31 -0.18 -0.55 8.47 7.81 2nqiA1 GLN 324 HA -0.13 0.05 0.50 -0.75 4.36 4.02 2nqiA1 GLN 324 HB2 -0.25 0.03 0.16 -0.04 2.15 2.06 2nqiA1 GLN 324 HB3 -0.16 -0.06 0.03 -0.04 2.02 1.80 2nqiA1 GLN 324 HG2 -0.99 0.20 0.14 -0.04 2.40 1.72 2nqiA1 GLN 324 HG3 -0.81 -0.11 0.02 -0.04 2.39 1.45 2nqiA1 GLN 324 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.86 2nqiA1 GLN 324 HE22 -0.23 -0.03 -0.11 -0.04 7.69 7.28 2nqiA1 LEU 325 H -0.14 0.19 -0.38 -0.55 8.37 7.50 2nqiA1 LEU 325 HA 0.13 0.15 0.61 -0.75 4.35 4.49 2nqiA1 LEU 325 HB2 -0.09 0.05 0.00 -0.04 1.64 1.55 2nqiA1 LEU 325 HB3 -0.49 -0.10 -0.16 -0.04 1.64 0.84 2nqiA1 LEU 325 HG -0.11 0.08 -0.07 -0.04 1.64 1.50 2nqiA1 LEU 325 HD13 -0.45 -0.04 -0.18 -0.04 0.93 0.21 2nqiA1 LEU 325 HD23 0.04 0.02 -0.24 -0.04 0.89 0.68 2nqiA1 ARG 326 H -0.48 0.39 0.09 -0.55 8.46 7.91 2nqiA1 ARG 326 HA -0.35 -0.02 0.48 -0.75 4.34 3.70 2nqiA1 ARG 326 HB2 -2.55 -0.12 0.08 -0.04 1.90 -0.73 2nqiA1 ARG 326 HB3 -0.72 0.16 0.14 -0.04 1.80 1.33 2nqiA1 ARG 326 HG2 -0.43 -0.04 -0.21 -0.04 1.67 0.96 2nqiA1 ARG 326 HG3 -1.13 -0.03 -0.04 -0.04 1.67 0.43 2nqiA1 ARG 326 HD2 -0.37 0.29 0.03 -0.04 3.22 3.13 2nqiA1 ARG 326 HD3 -1.16 -0.12 -0.04 -0.04 3.22 1.86 2nqiA1 VAL 327 H 0.03 0.20 0.14 -0.55 8.24 8.05 2nqiA1 VAL 327 HA -0.04 0.16 0.63 -0.75 4.13 4.13 2nqiA1 VAL 327 HB 0.06 -0.03 0.12 -0.04 2.12 2.22 2nqiA1 VAL 327 HG13 0.02 -0.02 -0.21 -0.04 0.97 0.72 2nqiA1 VAL 327 HG23 0.03 0.04 -0.18 -0.04 0.95 0.81 2nqiA1 LYS 328 H -0.03 0.21 -0.02 -0.55 8.42 8.02 2nqiA1 LYS 328 HA 0.02 0.03 0.66 -0.75 4.32 4.28 2nqiA1 LYS 328 HB2 -0.02 0.01 0.16 -0.04 1.87 1.98 2nqiA1 LYS 328 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 2nqiA1 LYS 328 HG2 -0.00 0.05 -0.06 -0.04 1.46 1.41 2nqiA1 LYS 328 HG3 -0.08 -0.00 -0.05 -0.04 1.46 1.29 2nqiA1 LYS 328 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 2nqiA1 LYS 328 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 2nqiA1 LYS 328 HE2 0.02 -0.06 -0.08 -0.04 2.99 2.83 2nqiA1 LYS 328 HE3 0.01 0.11 0.03 -0.04 2.99 3.10 2nqiA1 MET 329 H 0.07 0.34 0.20 -0.55 8.47 8.53 2nqiA1 MET 329 HA 0.04 0.07 0.58 -0.75 4.52 4.46 2nqiA1 MET 329 HB2 0.03 0.06 -0.45 -0.04 2.15 1.75 2nqiA1 MET 329 HB3 0.05 -0.02 -0.13 -0.04 2.03 1.89 2nqiA1 MET 329 HG2 0.04 0.03 -0.26 -0.04 2.63 2.39 2nqiA1 MET 329 HG3 0.03 0.01 0.04 -0.04 2.56 2.60 2nqiA1 MET 329 HE3 0.02 0.01 -0.08 -0.04 2.10 2.01 2nqiA1 GLU 330 H 0.05 0.20 0.08 -0.55 8.60 8.38 2nqiA1 GLU 330 HA 0.10 0.02 0.78 -0.75 4.29 4.43 2nqiA1 GLU 330 HB2 0.06 -0.01 0.15 -0.04 2.09 2.25 2nqiA1 GLU 330 HB3 0.05 0.06 0.25 -0.04 1.99 2.32 2nqiA1 GLU 330 HG2 0.07 0.05 0.10 -0.04 2.34 2.51 2nqiA1 GLU 330 HG3 0.09 0.12 0.08 -0.04 2.34 2.59 2nqiA1 ASP 331 H 0.11 0.29 0.08 -0.55 8.40 8.33 2nqiA1 ASP 331 HA 0.07 0.43 0.93 -0.75 4.63 5.30 2nqiA1 ASP 331 HB2 0.04 0.00 0.12 -0.04 2.71 2.83 2nqiA1 ASP 331 HB3 0.05 0.00 -0.13 -0.04 2.70 2.57 2nqiA1 GLY 332 H 0.16 -0.00 -0.17 -0.55 8.43 7.88 2nqiA1 GLY 332 HA2 0.24 -0.01 -0.01 -0.51 4.01 3.72 2nqiA1 GLY 332 HA3 0.13 0.22 0.49 -0.51 4.01 4.35 2nqiA1 GLU 333 H 0.11 0.07 -0.38 -0.55 8.60 7.85 2nqiA1 GLU 333 HA -0.18 0.34 0.98 -0.75 4.29 4.67 2nqiA1 GLU 333 HB2 -0.06 0.03 -0.08 -0.04 2.09 1.94 2nqiA1 GLU 333 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.93 2nqiA1 GLU 333 HG2 -0.22 -0.02 -0.19 -0.04 2.34 1.87 2nqiA1 GLU 333 HG3 -0.32 0.12 -0.06 -0.04 2.34 2.05 2nqiA1 PHE 334 H -0.60 0.63 0.45 -0.55 8.34 8.27 2nqiA1 PHE 334 HA 0.15 0.12 0.69 -0.75 4.62 4.83 2nqiA1 PHE 334 HB2 0.41 0.03 0.11 -0.04 3.15 3.66 2nqiA1 PHE 334 HB3 0.24 0.04 -0.09 -0.04 3.06 3.21 2nqiA1 PHE 334 HD2 0.19 0.08 -0.45 -0.04 7.28 7.06 2nqiA1 PHE 334 HE2 0.12 0.07 -0.05 -0.04 7.38 7.48 2nqiA1 PHE 334 HZ -0.06 -0.00 -0.05 -0.04 7.32 7.17 2nqiA1 TRP 335 H 0.80 0.23 0.16 -0.55 7.97 8.60 2nqiA1 TRP 335 HA 0.14 0.27 0.98 -0.75 4.62 5.27 2nqiA1 TRP 335 HB2 0.68 0.21 0.04 -0.04 3.23 4.12 2nqiA1 TRP 335 HB3 0.20 -0.06 -0.06 -0.04 3.23 3.27 2nqiA1 TRP 335 HD1 0.44 -0.01 -0.06 -0.04 7.22 7.56 2nqiA1 TRP 335 HE1 0.09 0.53 -0.09 -0.04 10.20 10.68 2nqiA1 TRP 335 HE3 -0.02 -0.03 -0.41 -0.04 7.59 7.10 2nqiA1 TRP 335 HZ2 0.04 0.14 -0.09 -0.04 7.44 7.48 2nqiA1 TRP 335 HZ3 -0.04 -0.14 -0.42 -0.04 7.13 6.49 2nqiA1 TRP 335 HH2 -0.00 0.01 -0.22 -0.04 7.19 6.94 2nqiA1 MET 336 H 0.25 0.65 0.36 -0.55 8.47 9.19 2nqiA1 MET 336 HA 0.38 0.26 0.59 -0.75 4.52 5.00 2nqiA1 MET 336 HB2 -0.04 -0.01 -0.05 -0.04 2.15 2.00 2nqiA1 MET 336 HB3 -0.19 -0.05 -0.00 -0.04 2.03 1.75 2nqiA1 MET 336 HG2 -1.88 0.01 -0.06 -0.04 2.63 0.66 2nqiA1 MET 336 HG3 -0.05 0.02 -0.42 -0.04 2.56 2.07 2nqiA1 MET 336 HE3 -0.90 -0.03 -0.24 -0.04 2.10 0.89 2nqiA1 SER 337 H 0.33 0.17 0.09 -0.55 8.46 8.51 2nqiA1 SER 337 HA -0.21 0.25 0.78 -0.75 4.49 4.56 2nqiA1 SER 337 HB2 -0.01 0.05 0.15 -0.04 3.95 4.10 2nqiA1 SER 337 HB3 0.15 0.08 0.10 -0.04 3.93 4.22 2nqiA1 PHE 338 H 0.06 0.83 0.26 -0.55 8.34 8.93 2nqiA1 PHE 338 HA 0.08 0.08 0.43 -0.75 4.62 4.46 2nqiA1 PHE 338 HB2 -0.17 0.06 -0.08 -0.04 3.15 2.92 2nqiA1 PHE 338 HB3 -0.18 -0.03 0.07 -0.04 3.06 2.88 2nqiA1 PHE 338 HD2 0.01 0.02 -0.11 -0.04 7.28 7.17 2nqiA1 PHE 338 HE2 0.12 0.04 -0.11 -0.04 7.38 7.39 2nqiA1 PHE 338 HZ 0.12 -0.00 -0.17 -0.04 7.32 7.23 2nqiA1 ARG 339 H 0.05 0.11 -0.16 -0.55 8.46 7.90 2nqiA1 ARG 339 HA -0.09 0.12 0.39 -0.75 4.34 4.01 2nqiA1 ARG 339 HB2 0.02 0.06 0.08 -0.04 1.90 2.02 2nqiA1 ARG 339 HB3 0.04 -0.07 0.10 -0.04 1.80 1.83 2nqiA1 ARG 339 HG2 0.06 -0.03 -0.18 -0.04 1.67 1.47 2nqiA1 ARG 339 HG3 0.01 0.03 -0.15 -0.04 1.67 1.53 2nqiA1 ARG 339 HD2 0.03 0.04 -0.01 -0.04 3.22 3.24 2nqiA1 ARG 339 HD3 0.04 -0.01 0.00 -0.04 3.22 3.22 2nqiA1 ASP 340 H 0.06 0.05 -0.21 -0.55 8.40 7.74 2nqiA1 ASP 340 HA 0.04 0.09 0.42 -0.75 4.63 4.43 2nqiA1 ASP 340 HB2 0.12 0.00 0.13 -0.04 2.71 2.92 2nqiA1 ASP 340 HB3 0.02 0.02 -0.02 -0.04 2.70 2.68 2nqiA1 PHE 341 H 0.05 0.64 -0.15 -0.55 8.34 8.33 2nqiA1 PHE 341 HA -0.09 -0.01 0.48 -0.75 4.62 4.24 2nqiA1 PHE 341 HB2 -0.14 -0.01 -0.05 -0.04 3.15 2.91 2nqiA1 PHE 341 HB3 -0.22 0.10 0.09 -0.04 3.06 2.99 2nqiA1 PHE 341 HD2 -0.45 0.02 -0.12 -0.04 7.28 6.68 2nqiA1 PHE 341 HE2 -0.40 -0.02 -0.15 -0.04 7.38 6.77 2nqiA1 PHE 341 HZ -0.13 -0.00 -0.13 -0.04 7.32 7.02 2nqiA1 ILE 342 H -0.26 0.47 -0.22 -0.55 8.25 7.70 2nqiA1 ILE 342 HA -0.49 0.03 0.34 -0.75 4.18 3.30 2nqiA1 ILE 342 HB -0.29 0.00 0.08 -0.04 1.89 1.64 2nqiA1 ILE 342 HG12 -0.89 0.04 -0.01 -0.04 1.49 0.58 2nqiA1 ILE 342 HG13 -0.66 -0.06 -0.04 -0.04 1.21 0.41 2nqiA1 ILE 342 HG23 -0.13 0.01 -0.09 -0.04 0.93 0.69 2nqiA1 ILE 342 HD13 -0.12 -0.01 -0.06 -0.04 0.88 0.65 2nqiA1 ARG 343 H -0.12 0.20 -0.27 -0.55 8.46 7.72 2nqiA1 ARG 343 HA -0.06 0.10 0.61 -0.75 4.34 4.23 2nqiA1 ARG 343 HB2 -0.03 0.02 0.11 -0.04 1.90 1.96 2nqiA1 ARG 343 HB3 -0.01 -0.00 0.12 -0.04 1.80 1.87 2nqiA1 ARG 343 HG2 -0.00 0.01 -0.12 -0.04 1.67 1.52 2nqiA1 ARG 343 HG3 -0.01 0.00 0.04 -0.04 1.67 1.67 2nqiA1 ARG 343 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 2nqiA1 ARG 343 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 2nqiA1 GLU 344 H -0.10 0.47 -0.07 -0.55 8.60 8.35 2nqiA1 GLU 344 HA -0.10 0.05 0.50 -0.75 4.29 3.98 2nqiA1 GLU 344 HB2 -0.14 0.03 0.09 -0.04 2.09 2.02 2nqiA1 GLU 344 HB3 -0.26 -0.11 -0.04 -0.04 1.99 1.54 2nqiA1 GLU 344 HG2 -0.01 0.08 0.07 -0.04 2.34 2.44 2nqiA1 GLU 344 HG3 -0.19 -0.09 -0.02 -0.04 2.34 2.00 2nqiA1 PHE 345 H -0.12 0.51 -0.02 -0.55 8.34 8.17 2nqiA1 PHE 345 HA -0.15 0.02 0.66 -0.75 4.62 4.39 2nqiA1 PHE 345 HB2 -0.86 0.21 0.04 -0.04 3.15 2.50 2nqiA1 PHE 345 HB3 -0.31 -0.09 0.03 -0.04 3.06 2.65 2nqiA1 PHE 345 HD2 -0.18 0.00 -0.14 -0.04 7.28 6.92 2nqiA1 PHE 345 HE2 -0.19 0.03 -0.15 -0.04 7.38 7.04 2nqiA1 PHE 345 HZ -0.87 0.01 -0.10 -0.04 7.32 6.31 2nqiA1 THR 346 H 0.07 0.49 0.51 -0.55 8.28 8.81 2nqiA1 THR 346 HA 0.00 0.29 1.03 -0.75 4.39 4.97 2nqiA1 THR 346 HB 0.05 -0.01 0.14 -0.04 4.32 4.46 2nqiA1 THR 346 HG23 -0.03 0.06 -0.06 -0.04 1.22 1.15 2nqiA1 LYS 347 H 0.14 0.28 0.30 -0.55 8.42 8.58 2nqiA1 LYS 347 HA 0.34 0.36 1.03 -0.75 4.32 5.30 2nqiA1 LYS 347 HB2 0.11 -0.02 -0.20 -0.04 1.87 1.71 2nqiA1 LYS 347 HB3 0.12 -0.09 0.08 -0.04 1.79 1.85 2nqiA1 LYS 347 HG2 0.23 -0.00 -0.19 -0.04 1.46 1.45 2nqiA1 LYS 347 HG3 0.35 0.08 -0.02 -0.04 1.46 1.82 2nqiA1 LYS 347 HD2 -0.25 0.01 -0.08 -0.04 1.69 1.32 2nqiA1 LYS 347 HD3 -0.10 -0.07 -0.10 -0.04 1.68 1.37 2nqiA1 LYS 347 HE2 -0.32 -0.03 -0.11 -0.04 2.99 2.50 2nqiA1 LYS 347 HE3 -1.28 0.05 -0.08 -0.04 2.99 1.64 2nqiA1 LEU 348 H 0.35 0.49 0.38 -0.55 8.37 9.05 2nqiA1 LEU 348 HA 0.25 0.27 1.02 -0.75 4.35 5.13 2nqiA1 LEU 348 HB2 0.31 0.00 0.02 -0.04 1.64 1.93 2nqiA1 LEU 348 HB3 0.33 -0.08 0.12 -0.04 1.64 1.97 2nqiA1 LEU 348 HG 0.25 0.05 -0.37 -0.04 1.64 1.54 2nqiA1 LEU 348 HD13 0.14 0.04 -0.04 -0.04 0.93 1.04 2nqiA1 LEU 348 HD23 0.05 -0.02 -0.14 -0.04 0.89 0.75 2nqiA1 GLU 349 H 0.26 0.70 0.39 -0.55 8.60 9.40 2nqiA1 GLU 349 HA 0.34 0.23 1.09 -0.75 4.29 5.19 2nqiA1 GLU 349 HB2 0.33 -0.06 0.08 -0.04 2.09 2.40 2nqiA1 GLU 349 HB3 0.29 0.03 0.01 -0.04 1.99 2.28 2nqiA1 GLU 349 HG2 0.20 0.07 -0.17 -0.04 2.34 2.40 2nqiA1 GLU 349 HG3 0.17 -0.00 -0.24 -0.04 2.34 2.23 2nqiA1 ILE 350 H 0.25 0.74 0.35 -0.55 8.25 9.03 2nqiA1 ILE 350 HA 0.06 0.35 1.05 -0.75 4.18 4.89 2nqiA1 ILE 350 HB 0.19 -0.06 0.04 -0.04 1.89 2.02 2nqiA1 ILE 350 HG12 0.10 0.10 -0.24 -0.04 1.49 1.41 2nqiA1 ILE 350 HG13 0.31 -0.09 -0.39 -0.04 1.21 1.00 2nqiA1 ILE 350 HG23 -0.01 0.01 -0.28 -0.04 0.93 0.61 2nqiA1 ILE 350 HD13 0.01 -0.00 -0.18 -0.04 0.88 0.66 2nqiA1 CYS 351 H -0.29 0.80 0.23 -0.55 8.50 8.70 2nqiA1 CYS 351 HA 0.03 0.24 0.93 -0.75 4.58 5.03 2nqiA1 CYS 351 HB2 0.12 -0.10 -0.07 -0.04 2.97 2.88 2nqiA1 CYS 351 HB3 -0.39 -0.02 0.12 -0.04 2.97 2.64 2nqiA1 ASN 352 H -0.00 0.61 0.20 -0.55 8.53 8.80 2nqiA1 ASN 352 HA -0.05 0.08 0.81 -0.75 4.76 4.85 2nqiA1 ASN 352 HB2 -0.01 0.00 0.11 -0.04 2.88 2.94 2nqiA1 ASN 352 HB3 -0.02 0.08 -0.01 -0.04 2.79 2.80 2nqiA1 ASN 352 HD21 0.04 -0.05 -0.08 -0.04 7.03 6.90 2nqiA1 ASN 352 HD22 0.02 0.03 -0.03 -0.04 7.74 7.72 2nqiA1 LEU 353 H -0.04 0.18 0.12 -0.55 8.37 8.09 2nqiA1 LEU 353 HA -0.03 0.05 0.62 -0.75 4.35 4.23 2nqiA1 LEU 353 HB2 -0.03 0.03 0.07 -0.04 1.64 1.68 2nqiA1 LEU 353 HB3 -0.01 0.08 -0.02 -0.04 1.64 1.65 2nqiA1 LEU 353 HG 0.01 0.04 -0.01 -0.04 1.64 1.65 2nqiA1 LEU 353 HD13 -0.03 -0.01 -0.19 -0.04 0.93 0.66 2nqiA1 LEU 353 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 2nqiA1 THR 354 H -0.03 0.18 0.03 -0.55 8.28 7.91 2nqiA1 THR 354 HA -0.02 0.16 0.20 -0.75 4.39 3.97 2nqiA1 THR 354 HB -0.05 0.07 0.08 -0.04 4.32 4.38 2nqiA1 THR 354 HG23 -0.02 0.00 0.02 -0.04 1.22 1.18