============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TYR 14 0.840 -0.503 -7.188 9.487 -99.200 -91.000 PHE 15 1.000 4.515 -13.635 11.434 -99.200 -91.000 HIS 23 0.900 19.490 -7.425 -0.190 -99.200 -91.000 TYR 29 0.840 14.892 -10.422 0.277 -99.200 -91.000 PHE 37 1.000 7.899 -13.422 6.077 -99.200 -91.000 TRP 48 1.040 11.340 14.243 3.826 -99.200 -91.000 TRP6 48 1.020 9.665 15.319 5.111 -99.200 -91.000 PHE 58 1.000 7.208 14.378 -3.174 -99.200 -91.000 PHE 60 1.000 6.369 8.931 -5.083 -99.200 -91.000 HIS 69 0.900 7.588 -9.740 -5.265 -99.200 -91.000 HIS 80 0.900 9.015 2.367 8.852 -99.200 -91.000 TRP 84 1.040 12.009 8.228 12.382 -99.200 -91.000 TRP6 84 1.020 13.399 6.827 11.083 -99.200 -91.000 HIS 85 0.900 14.223 10.887 15.607 -99.200 -91.000 TRP 91 1.040 15.857 19.413 1.397 -99.200 -91.000 TRP6 91 1.020 13.509 19.373 1.717 -99.200 -91.000 HIS 107 0.900 7.840 13.293 2.703 -99.200 -91.000 HIS 114 0.900 3.753 6.991 -7.126 -99.200 -91.000 TYR 115 0.840 3.843 4.405 -2.918 -99.200 -91.000 HIS 120 0.900 -3.767 -3.703 6.766 -99.200 -91.000 TRP 122 1.040 0.231 5.428 4.256 -99.200 -91.000 TRP6 122 1.020 2.429 5.648 3.411 -99.200 -91.000 PHE 129 1.000 5.289 10.653 23.043 -99.200 -91.000 PHE 142 1.000 9.078 16.790 10.809 -99.200 -91.000 PHE 150 1.000 5.470 16.205 15.430 -99.200 -91.000 PHE 155 1.000 -1.487 9.762 13.461 -99.200 -91.000 TYR 169 0.840 3.551 7.529 18.058 -99.200 -91.000 TYR 172 0.840 13.150 3.194 19.949 -99.200 -91.000 TYR 185 0.840 -3.644 4.306 28.131 -99.200 -91.000 PHE 191 1.000 -3.305 12.459 18.820 -99.200 -91.000 PHE 203 1.000 2.181 -1.169 21.141 -99.200 -91.000 HIS 206 0.900 13.249 -3.123 16.112 -99.200 -91.000 PHE 207 1.000 10.106 -7.575 22.547 -99.200 -91.000 PHE 217 1.000 4.456 -7.742 23.442 -99.200 -91.000 PHE 224 1.000 -0.788 1.981 24.100 -99.200 -91.000 TYR 249 0.840 10.902 -14.430 16.796 -99.200 -91.000 TRP 268 1.040 13.245 -3.657 10.742 -99.200 -91.000 TRP6 268 1.020 11.363 -2.651 9.703 -99.200 -91.000 TYR 274 0.840 20.771 -9.795 2.181 -99.200 -91.000 TRP 276 1.040 17.532 -3.599 12.915 -99.200 -91.000 TRP6 276 1.020 17.254 -1.501 13.982 -99.200 -91.000 PHE 285 1.000 12.248 -18.508 6.643 -99.200 -91.000 TYR 289 0.840 17.564 -16.132 1.743 -99.200 -91.000 TYR 295 0.840 8.758 -21.048 9.398 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nq6A1 ALA 1 HA 0.02 -0.12 0.19 -0.75 4.34 3.66 1nq6A1 ALA 1 HB3 0.03 0.01 0.04 -0.04 1.41 1.44 1nq6A1 GLY 2 H 0.01 0.05 -0.01 -0.55 8.43 7.94 1nq6A1 GLY 2 HA2 -0.01 0.14 0.03 -0.51 4.01 3.66 1nq6A1 GLY 2 HA3 -0.00 0.00 -0.30 -0.51 4.01 3.20 1nq6A1 ALA 3 H -0.04 0.56 0.45 -0.55 8.40 8.83 1nq6A1 ALA 3 HA -0.02 0.08 0.50 -0.75 4.34 4.14 1nq6A1 ALA 3 HB3 0.02 -0.02 0.18 -0.04 1.41 1.55 1nq6A1 LEU 4 H -0.15 0.23 0.21 -0.55 8.37 8.12 1nq6A1 LEU 4 HA -0.26 0.06 0.55 -0.75 4.35 3.95 1nq6A1 LEU 4 HB2 -0.38 0.20 0.14 -0.04 1.64 1.55 1nq6A1 LEU 4 HB3 -0.83 -0.03 0.02 -0.04 1.64 0.76 1nq6A1 LEU 4 HG -0.22 -0.05 0.09 -0.04 1.64 1.43 1nq6A1 LEU 4 HD13 -0.56 -0.02 -0.03 -0.04 0.93 0.28 1nq6A1 LEU 4 HD23 -0.76 0.00 -0.04 -0.04 0.89 0.05 1nq6A1 GLY 5 H -0.02 0.37 -0.13 -0.55 8.43 8.11 1nq6A1 GLY 5 HA2 0.19 -0.20 0.46 -0.51 4.01 3.95 1nq6A1 GLY 5 HA3 0.11 0.42 0.38 -0.51 4.01 4.42 1nq6A1 ASP 6 H 0.01 0.59 -0.32 -0.55 8.40 8.13 1nq6A1 ASP 6 HA 0.03 0.09 0.46 -0.75 4.63 4.46 1nq6A1 ASP 6 HB2 -0.00 0.10 0.09 -0.04 2.71 2.85 1nq6A1 ASP 6 HB3 0.00 -0.10 -0.05 -0.04 2.70 2.51 1nq6A1 ALA 7 H -0.02 0.43 -0.19 -0.55 8.40 8.07 1nq6A1 ALA 7 HA -0.01 0.02 0.49 -0.75 4.34 4.08 1nq6A1 ALA 7 HB3 -0.07 0.01 0.14 -0.04 1.41 1.45 1nq6A1 ALA 8 H 0.03 0.54 -0.19 -0.55 8.40 8.23 1nq6A1 ALA 8 HA 0.05 0.00 0.41 -0.75 4.34 4.05 1nq6A1 ALA 8 HB3 0.16 -0.01 -0.21 -0.04 1.41 1.31 1nq6A1 ALA 9 H 0.06 0.42 -0.16 -0.55 8.40 8.17 1nq6A1 ALA 9 HA 0.06 0.17 0.48 -0.75 4.34 4.29 1nq6A1 ALA 9 HB3 0.05 0.00 0.16 -0.04 1.41 1.58 1nq6A1 ALA 10 H 0.02 0.40 -0.40 -0.55 8.40 7.88 1nq6A1 ALA 10 HA 0.02 -0.00 0.43 -0.75 4.34 4.03 1nq6A1 ALA 10 HB3 0.01 0.03 0.11 -0.04 1.41 1.51 1nq6A1 LYS 11 H 0.02 0.40 -0.41 -0.55 8.42 7.87 1nq6A1 LYS 11 HA 0.01 0.14 0.87 -0.75 4.32 4.59 1nq6A1 LYS 11 HB2 0.02 0.04 0.11 -0.04 1.87 1.99 1nq6A1 LYS 11 HB3 0.01 -0.00 0.21 -0.04 1.79 1.96 1nq6A1 LYS 11 HG2 0.01 0.03 -0.04 -0.04 1.46 1.42 1nq6A1 LYS 11 HG3 0.01 -0.02 -0.20 -0.04 1.46 1.21 1nq6A1 LYS 11 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 1nq6A1 LYS 11 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 1nq6A1 LYS 11 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 1nq6A1 LYS 11 HE3 0.00 0.01 -0.04 -0.04 2.99 2.93 1nq6A1 GLY 12 H 0.03 0.43 -0.22 -0.55 8.43 8.12 1nq6A1 GLY 12 HA2 0.04 0.01 0.31 -0.51 4.01 3.86 1nq6A1 GLY 12 HA3 0.03 0.02 0.35 -0.51 4.01 3.90 1nq6A1 ARG 13 H 0.03 0.38 -0.08 -0.55 8.46 8.24 1nq6A1 ARG 13 HA -0.01 0.33 0.92 -0.75 4.34 4.84 1nq6A1 ARG 13 HB2 0.00 -0.03 -0.12 -0.04 1.90 1.72 1nq6A1 ARG 13 HB3 -0.12 -0.11 -0.11 -0.04 1.80 1.42 1nq6A1 ARG 13 HG2 -0.06 0.02 -0.10 -0.04 1.67 1.50 1nq6A1 ARG 13 HG3 -0.01 0.07 -0.44 -0.04 1.67 1.25 1nq6A1 ARG 13 HD2 -0.00 -0.07 -0.11 -0.04 3.22 2.99 1nq6A1 ARG 13 HD3 -0.04 -0.21 -0.19 -0.04 3.22 2.74 1nq6A1 TYR 14 H -0.35 0.39 0.37 -0.55 8.29 8.15 1nq6A1 TYR 14 HA 0.05 0.29 0.89 -0.75 4.56 5.04 1nq6A1 TYR 14 HB2 -0.03 -0.04 -0.05 -0.04 3.06 2.90 1nq6A1 TYR 14 HB3 -0.09 0.10 -0.02 -0.04 2.98 2.93 1nq6A1 TYR 14 HD2 -0.10 0.05 -0.30 -0.04 7.15 6.77 1nq6A1 TYR 14 HE2 -0.02 -0.02 -0.38 -0.04 6.85 6.40 1nq6A1 PHE 15 H 0.34 0.24 0.14 -0.55 8.34 8.51 1nq6A1 PHE 15 HA 0.16 0.32 0.83 -0.75 4.62 5.17 1nq6A1 PHE 15 HB2 0.07 0.11 -0.15 -0.04 3.15 3.13 1nq6A1 PHE 15 HB3 0.13 -0.11 -0.11 -0.04 3.06 2.93 1nq6A1 PHE 15 HD2 0.25 0.04 -0.14 -0.04 7.28 7.38 1nq6A1 PHE 15 HE2 0.22 -0.04 -0.06 -0.04 7.38 7.46 1nq6A1 PHE 15 HZ 0.15 -0.07 -0.09 -0.04 7.32 7.27 1nq6A1 GLY 16 H 0.03 0.73 0.40 -0.55 8.43 9.05 1nq6A1 GLY 16 HA2 0.26 0.17 1.04 -0.51 4.01 4.97 1nq6A1 GLY 16 HA3 0.11 -0.02 0.15 -0.51 4.01 3.73 1nq6A1 ALA 17 H -0.20 0.58 0.28 -0.55 8.40 8.51 1nq6A1 ALA 17 HA -0.24 0.25 0.76 -0.75 4.34 4.36 1nq6A1 ALA 17 HB3 -1.13 -0.00 -0.09 -0.04 1.41 0.15 1nq6A1 ALA 18 H -0.24 0.41 0.27 -0.55 8.40 8.30 1nq6A1 ALA 18 HA -0.41 0.24 0.76 -0.75 4.34 4.17 1nq6A1 ALA 18 HB3 -1.27 -0.02 -0.01 -0.04 1.41 0.07 1nq6A1 VAL 19 H -0.25 0.74 0.32 -0.55 8.24 8.50 1nq6A1 VAL 19 HA 0.02 0.11 0.87 -0.75 4.13 4.38 1nq6A1 VAL 19 HB -0.08 -0.00 -0.05 -0.04 2.12 1.95 1nq6A1 VAL 19 HG13 0.05 -0.02 -0.24 -0.04 0.97 0.71 1nq6A1 VAL 19 HG23 -0.10 0.07 -0.21 -0.04 0.95 0.66 1nq6A1 ALA 20 H 0.13 0.24 0.12 -0.55 8.40 8.34 1nq6A1 ALA 20 HA -0.10 0.05 0.97 -0.75 4.34 4.51 1nq6A1 ALA 20 HB3 -0.12 0.03 0.05 -0.04 1.41 1.33 1nq6A1 ALA 21 H -0.09 0.16 0.14 -0.55 8.40 8.06 1nq6A1 ALA 21 HA -0.08 0.14 0.38 -0.75 4.34 4.03 1nq6A1 ALA 21 HB3 -0.05 0.05 0.12 -0.04 1.41 1.49 1nq6A1 ASN 22 H -0.25 0.05 -0.18 -0.55 8.53 7.60 1nq6A1 ASN 22 HA -0.20 0.15 0.37 -0.75 4.76 4.33 1nq6A1 ASN 22 HB2 -0.27 0.08 0.13 -0.04 2.88 2.77 1nq6A1 ASN 22 HB3 -0.22 -0.01 0.08 -0.04 2.79 2.60 1nq6A1 ASN 22 HD21 -0.63 0.02 -0.07 -0.04 7.03 6.31 1nq6A1 ASN 22 HD22 -0.40 0.04 -0.03 -0.04 7.74 7.30 1nq6A1 HIS 23 H -0.38 0.33 -0.55 -0.55 8.41 7.26 1nq6A1 HIS 23 HA -0.30 0.23 0.93 -0.75 4.63 4.74 1nq6A1 HIS 23 HB2 -1.29 0.05 0.04 -0.04 3.26 2.02 1nq6A1 HIS 23 HB3 -0.92 -0.04 0.14 -0.04 3.20 2.33 1nq6A1 HIS 23 HD2 -0.52 -0.05 -0.02 -0.04 6.97 6.33 1nq6A1 HIS 23 HE1 -0.61 0.05 -0.06 -0.04 7.75 7.08 1nq6A1 LEU 24 H -0.16 0.40 -0.02 -0.55 8.37 8.05 1nq6A1 LEU 24 HA 0.06 0.04 0.33 -0.75 4.35 4.03 1nq6A1 LEU 24 HB2 -0.08 0.17 0.18 -0.04 1.64 1.88 1nq6A1 LEU 24 HB3 -0.08 0.05 -0.04 -0.04 1.64 1.53 1nq6A1 LEU 24 HG -0.05 -0.05 -0.04 -0.04 1.64 1.46 1nq6A1 LEU 24 HD13 -0.09 0.00 -0.10 -0.04 0.93 0.70 1nq6A1 LEU 24 HD23 -0.28 0.01 -0.03 -0.04 0.89 0.54 1nq6A1 GLY 25 H -0.05 0.09 -0.35 -0.55 8.43 7.57 1nq6A1 GLY 25 HA2 0.00 0.16 0.51 -0.51 4.01 4.18 1nq6A1 GLY 25 HA3 -0.01 0.01 0.23 -0.51 4.01 3.73 1nq6A1 GLU 26 H 0.01 0.44 -0.42 -0.55 8.60 8.09 1nq6A1 GLU 26 HA 0.03 0.11 0.70 -0.75 4.29 4.38 1nq6A1 GLU 26 HB2 0.09 0.13 0.23 -0.04 2.09 2.50 1nq6A1 GLU 26 HB3 0.09 -0.10 0.07 -0.04 1.99 2.00 1nq6A1 GLU 26 HG2 0.08 0.03 0.02 -0.04 2.34 2.42 1nq6A1 GLU 26 HG3 0.04 -0.03 -0.05 -0.04 2.34 2.25 1nq6A1 ALA 27 H 0.00 0.21 0.18 -0.55 8.40 8.24 1nq6A1 ALA 27 HA -0.01 0.14 0.18 -0.75 4.34 3.89 1nq6A1 ALA 27 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 1nq6A1 ALA 28 H -0.11 0.07 -0.14 -0.55 8.40 7.68 1nq6A1 ALA 28 HA -0.25 0.15 0.48 -0.75 4.34 3.96 1nq6A1 ALA 28 HB3 -0.35 0.02 0.01 -0.04 1.41 1.05 1nq6A1 TYR 29 H -0.15 0.11 -0.21 -0.55 8.29 7.49 1nq6A1 TYR 29 HA -0.41 0.01 0.45 -0.75 4.56 3.86 1nq6A1 TYR 29 HB2 0.09 -0.08 0.10 -0.04 3.06 3.12 1nq6A1 TYR 29 HB3 -0.02 0.27 0.19 -0.04 2.98 3.38 1nq6A1 TYR 29 HD2 0.18 0.06 -0.17 -0.04 7.15 7.17 1nq6A1 TYR 29 HE2 0.08 -0.03 -0.04 -0.04 6.85 6.82 1nq6A1 ALA 30 H 0.06 0.63 -0.05 -0.55 8.40 8.49 1nq6A1 ALA 30 HA -0.02 -0.00 0.38 -0.75 4.34 3.95 1nq6A1 ALA 30 HB3 0.04 0.08 0.04 -0.04 1.41 1.53 1nq6A1 SER 31 H -0.11 0.47 -0.21 -0.55 8.46 8.07 1nq6A1 SER 31 HA -0.05 0.06 0.40 -0.75 4.49 4.15 1nq6A1 SER 31 HB2 -0.07 0.04 0.13 -0.04 3.95 4.01 1nq6A1 SER 31 HB3 -0.15 -0.02 0.20 -0.04 3.93 3.91 1nq6A1 THR 32 H -0.27 0.49 -0.20 -0.55 8.28 7.75 1nq6A1 THR 32 HA -0.27 0.03 0.46 -0.75 4.39 3.86 1nq6A1 THR 32 HB -0.31 0.02 0.16 -0.04 4.32 4.16 1nq6A1 THR 32 HG23 -0.81 -0.03 -0.06 -0.04 1.22 0.28 1nq6A1 LEU 33 H -0.21 0.58 -0.04 -0.55 8.37 8.15 1nq6A1 LEU 33 HA 0.22 -0.05 0.45 -0.75 4.35 4.22 1nq6A1 LEU 33 HB2 -0.28 -0.09 0.10 -0.04 1.64 1.33 1nq6A1 LEU 33 HB3 -0.07 0.13 0.16 -0.04 1.64 1.82 1nq6A1 LEU 33 HG 0.11 0.12 -0.27 -0.04 1.64 1.56 1nq6A1 LEU 33 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.84 1nq6A1 LEU 33 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.70 1nq6A1 ASP 34 H 0.01 0.57 -0.17 -0.55 8.40 8.26 1nq6A1 ASP 34 HA 0.08 0.12 0.30 -0.75 4.63 4.38 1nq6A1 ASP 34 HB2 0.02 0.02 0.11 -0.04 2.71 2.82 1nq6A1 ASP 34 HB3 0.02 -0.00 0.03 -0.04 2.70 2.71 1nq6A1 ALA 35 H -0.05 0.47 -0.15 -0.55 8.40 8.14 1nq6A1 ALA 35 HA -0.03 0.06 0.58 -0.75 4.34 4.20 1nq6A1 ALA 35 HB3 -0.07 -0.02 0.15 -0.04 1.41 1.43 1nq6A1 GLN 36 H -0.05 0.37 -0.34 -0.55 8.47 7.90 1nq6A1 GLN 36 HA -0.13 -0.11 1.06 -0.75 4.36 4.43 1nq6A1 GLN 36 HB2 -0.54 0.16 0.10 -0.04 2.15 1.83 1nq6A1 GLN 36 HB3 -0.62 -0.12 0.02 -0.04 2.02 1.26 1nq6A1 GLN 36 HG2 -0.19 0.09 -0.06 -0.04 2.40 2.20 1nq6A1 GLN 36 HG3 -0.22 -0.07 -0.02 -0.04 2.39 2.04 1nq6A1 GLN 36 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.94 1nq6A1 GLN 36 HE22 -0.05 0.02 -0.04 -0.04 7.69 7.58 1nq6A1 PHE 37 H 0.11 0.56 0.21 -0.55 8.34 8.67 1nq6A1 PHE 37 HA 0.14 0.11 0.85 -0.75 4.62 4.97 1nq6A1 PHE 37 HB2 0.05 0.09 0.14 -0.04 3.15 3.38 1nq6A1 PHE 37 HB3 0.11 0.01 0.17 -0.04 3.06 3.31 1nq6A1 PHE 37 HD2 0.18 0.10 -0.14 -0.04 7.28 7.38 1nq6A1 PHE 37 HE2 0.25 -0.02 -0.09 -0.04 7.38 7.47 1nq6A1 PHE 37 HZ 0.32 -0.06 -0.02 -0.04 7.32 7.52 1nq6A1 GLY 38 H 0.31 0.55 0.45 -0.55 8.43 9.19 1nq6A1 GLY 38 HA2 0.09 0.26 0.90 -0.51 4.01 4.76 1nq6A1 GLY 38 HA3 0.12 0.08 0.48 -0.51 4.01 4.18 1nq6A1 SER 39 H 0.18 0.20 0.16 -0.55 8.46 8.45 1nq6A1 SER 39 HA -0.07 0.29 0.60 -0.75 4.49 4.56 1nq6A1 SER 39 HB2 -0.23 0.12 -0.22 -0.04 3.95 3.57 1nq6A1 SER 39 HB3 0.01 -0.14 -0.28 -0.04 3.93 3.49 1nq6A1 VAL 40 H -0.10 0.68 0.25 -0.55 8.24 8.52 1nq6A1 VAL 40 HA -0.11 0.25 0.92 -0.75 4.13 4.45 1nq6A1 VAL 40 HB -0.08 -0.11 0.01 -0.04 2.12 1.90 1nq6A1 VAL 40 HG13 0.00 0.01 -0.23 -0.04 0.97 0.71 1nq6A1 VAL 40 HG23 -0.06 0.04 -0.11 -0.04 0.95 0.79 1nq6A1 THR 41 H -0.15 0.49 0.23 -0.55 8.28 8.30 1nq6A1 THR 41 HA -0.11 0.36 0.77 -0.75 4.39 4.65 1nq6A1 THR 41 HB -0.09 -0.14 -0.01 -0.04 4.32 4.04 1nq6A1 THR 41 HG23 0.02 0.07 -0.22 -0.04 1.22 1.05 1nq6A1 PRO 42 HA -0.09 0.12 0.65 -0.51 4.44 4.61 1nq6A1 PRO 42 HB2 0.01 -0.01 0.10 -0.04 2.28 2.34 1nq6A1 PRO 42 HB3 -0.03 -0.10 0.12 -0.04 2.02 1.97 1nq6A1 PRO 42 HG2 -0.15 0.07 0.05 -0.04 2.03 1.96 1nq6A1 PRO 42 HG3 -0.10 0.04 0.03 -0.04 2.03 1.96 1nq6A1 PRO 42 HD2 -0.10 0.28 0.27 -0.04 3.68 4.08 1nq6A1 PRO 42 HD3 -0.15 0.21 0.05 -0.04 3.65 3.73 1nq6A1 GLU 43 H -0.15 0.54 0.38 -0.55 8.60 8.82 1nq6A1 GLU 43 HA -0.32 0.15 0.33 -0.75 4.29 3.69 1nq6A1 GLU 43 HB2 -0.39 -0.00 -0.09 -0.04 2.09 1.57 1nq6A1 GLU 43 HB3 -0.16 -0.09 0.01 -0.04 1.99 1.71 1nq6A1 GLU 43 HG2 -0.12 0.01 -0.08 -0.04 2.34 2.11 1nq6A1 GLU 43 HG3 -1.05 0.03 -0.03 -0.04 2.34 1.25 1nq6A1 ASN 44 H 0.01 -0.15 0.03 -0.55 8.53 7.87 1nq6A1 ASN 44 HA 0.16 0.29 0.91 -0.75 4.76 5.37 1nq6A1 ASN 44 HB2 0.03 -0.08 0.01 -0.04 2.88 2.80 1nq6A1 ASN 44 HB3 0.09 0.04 0.02 -0.04 2.79 2.89 1nq6A1 ASN 44 HD21 0.05 0.06 -0.12 -0.04 7.03 6.98 1nq6A1 ASN 44 HD22 -0.01 -0.10 -0.10 -0.04 7.74 7.49 1nq6A1 GLU 45 H 0.05 -0.06 0.04 -0.55 8.60 8.08 1nq6A1 GLU 45 HA 0.08 0.14 0.15 -0.75 4.29 3.90 1nq6A1 GLU 45 HB2 0.03 0.04 0.05 -0.04 2.09 2.17 1nq6A1 GLU 45 HB3 0.07 -0.02 -0.02 -0.04 1.99 1.98 1nq6A1 GLU 45 HG2 0.01 0.05 -0.09 -0.04 2.34 2.27 1nq6A1 GLU 45 HG3 0.01 0.09 0.00 -0.04 2.34 2.40 1nq6A1 MET 46 H 0.12 0.12 -0.28 -0.55 8.47 7.88 1nq6A1 MET 46 HA 0.21 0.21 0.84 -0.75 4.52 5.04 1nq6A1 MET 46 HB2 0.13 0.19 0.01 -0.04 2.15 2.43 1nq6A1 MET 46 HB3 0.27 -0.01 -0.07 -0.04 2.03 2.18 1nq6A1 MET 46 HG2 0.09 0.07 -0.06 -0.04 2.63 2.69 1nq6A1 MET 46 HG3 -0.00 -0.15 -0.17 -0.04 2.56 2.20 1nq6A1 MET 46 HE3 -0.82 0.02 -0.10 -0.04 2.10 1.16 1nq6A1 LYS 47 H 0.18 0.22 -0.15 -0.55 8.42 8.11 1nq6A1 LYS 47 HA 0.24 0.13 0.65 -0.75 4.32 4.58 1nq6A1 LYS 47 HB2 0.22 0.06 0.12 -0.04 1.87 2.23 1nq6A1 LYS 47 HB3 0.32 -0.04 0.09 -0.04 1.79 2.12 1nq6A1 LYS 47 HG2 0.22 -0.01 -0.02 -0.04 1.46 1.60 1nq6A1 LYS 47 HG3 0.20 -0.01 -0.03 -0.04 1.46 1.58 1nq6A1 LYS 47 HD2 0.25 -0.02 0.10 -0.04 1.69 1.98 1nq6A1 LYS 47 HD3 0.46 -0.03 0.00 -0.04 1.68 2.08 1nq6A1 LYS 47 HE2 0.35 -0.05 -0.03 -0.04 2.99 3.22 1nq6A1 LYS 47 HE3 0.29 0.32 0.16 -0.04 2.99 3.71 1nq6A1 TRP 48 H 0.44 0.21 0.16 -0.55 7.97 8.24 1nq6A1 TRP 48 HA 0.32 0.10 0.34 -0.75 4.62 4.63 1nq6A1 TRP 48 HB2 -0.04 0.11 0.18 -0.04 3.23 3.44 1nq6A1 TRP 48 HB3 -0.05 0.00 0.13 -0.04 3.23 3.27 1nq6A1 TRP 48 HD1 -0.04 -0.00 -0.29 -0.04 7.22 6.84 1nq6A1 TRP 48 HE1 -0.02 0.04 0.00 -0.04 10.20 10.19 1nq6A1 TRP 48 HE3 -0.23 0.10 0.17 -0.04 7.59 7.58 1nq6A1 TRP 48 HZ2 0.09 -0.03 -0.07 -0.04 7.44 7.40 1nq6A1 TRP 48 HZ3 -0.10 -0.04 0.10 -0.04 7.13 7.05 1nq6A1 TRP 48 HH2 0.13 -0.05 -0.12 -0.04 7.19 7.11 1nq6A1 ASP 49 H 0.24 0.19 -0.12 -0.55 8.40 8.17 1nq6A1 ASP 49 HA 0.22 0.09 0.24 -0.75 4.63 4.42 1nq6A1 ASP 49 HB2 0.05 -0.06 0.07 -0.04 2.71 2.73 1nq6A1 ASP 49 HB3 0.00 0.16 0.06 -0.04 2.70 2.88 1nq6A1 ALA 50 H 0.19 0.26 -0.53 -0.55 8.40 7.77 1nq6A1 ALA 50 HA 0.08 0.05 0.63 -0.75 4.34 4.36 1nq6A1 ALA 50 HB3 0.12 -0.01 -0.01 -0.04 1.41 1.47 1nq6A1 VAL 51 H 0.17 0.36 -0.10 -0.55 8.24 8.12 1nq6A1 VAL 51 HA -0.03 0.33 1.13 -0.75 4.13 4.80 1nq6A1 VAL 51 HB 0.02 -0.11 0.02 -0.04 2.12 2.01 1nq6A1 VAL 51 HG13 0.24 0.01 -0.04 -0.04 0.97 1.13 1nq6A1 VAL 51 HG23 0.15 0.06 -0.18 -0.04 0.95 0.94 1nq6A1 GLU 52 H 0.15 0.59 0.02 -0.55 8.60 8.82 1nq6A1 GLU 52 HA -0.24 0.35 0.76 -0.75 4.29 4.41 1nq6A1 GLU 52 HB2 -0.34 -0.01 -0.19 -0.04 2.09 1.51 1nq6A1 GLU 52 HB3 0.03 -0.03 0.14 -0.04 1.99 2.10 1nq6A1 GLU 52 HG2 -0.05 0.12 -0.09 -0.04 2.34 2.27 1nq6A1 GLU 52 HG3 -1.40 0.04 -0.07 -0.04 2.34 0.86 1nq6A1 SER 53 H 0.08 0.17 -0.06 -0.55 8.46 8.10 1nq6A1 SER 53 HA 0.28 0.03 0.54 -0.75 4.49 4.59 1nq6A1 SER 53 HB2 0.13 -0.09 0.08 -0.04 3.95 4.04 1nq6A1 SER 53 HB3 0.11 0.33 0.17 -0.04 3.93 4.50 1nq6A1 SER 54 H 0.06 0.21 -0.08 -0.55 8.46 8.11 1nq6A1 SER 54 HA -0.05 0.10 0.78 -0.75 4.49 4.56 1nq6A1 SER 54 HB2 -0.08 0.02 0.03 -0.04 3.95 3.88 1nq6A1 SER 54 HB3 -0.15 0.05 -0.01 -0.04 3.93 3.78 1nq6A1 ARG 55 H -0.93 0.10 0.05 -0.55 8.46 7.13 1nq6A1 ARG 55 HA -0.46 0.05 0.24 -0.75 4.34 3.42 1nq6A1 ARG 55 HB2 -1.97 -0.00 0.07 -0.04 1.90 -0.05 1nq6A1 ARG 55 HB3 -0.65 0.00 0.09 -0.04 1.80 1.19 1nq6A1 ARG 55 HG2 -0.22 0.04 -0.22 -0.04 1.67 1.23 1nq6A1 ARG 55 HG3 -0.24 -0.01 0.01 -0.04 1.67 1.39 1nq6A1 ARG 55 HD2 -0.28 0.01 -0.03 -0.04 3.22 2.88 1nq6A1 ARG 55 HD3 -0.25 -0.01 -0.04 -0.04 3.22 2.88 1nq6A1 ASN 56 H -0.14 0.14 0.14 -0.55 8.53 8.13 1nq6A1 ASN 56 HA 0.03 0.02 0.28 -0.75 4.76 4.34 1nq6A1 ASN 56 HB2 -0.00 -0.07 -0.13 -0.04 2.88 2.63 1nq6A1 ASN 56 HB3 -0.04 0.12 0.05 -0.04 2.79 2.88 1nq6A1 ASN 56 HD21 0.06 -0.00 0.05 -0.04 7.03 7.10 1nq6A1 ASN 56 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 1nq6A1 SER 57 H -0.30 0.47 -0.45 -0.55 8.46 7.63 1nq6A1 SER 57 HA -0.04 0.12 0.84 -0.75 4.49 4.65 1nq6A1 SER 57 HB2 -0.14 -0.01 -0.03 -0.04 3.95 3.73 1nq6A1 SER 57 HB3 -0.09 0.00 -0.06 -0.04 3.93 3.74 1nq6A1 PHE 58 H 0.09 0.16 0.11 -0.55 8.34 8.15 1nq6A1 PHE 58 HA -0.29 0.50 1.05 -0.75 4.62 5.13 1nq6A1 PHE 58 HB2 -0.30 -0.03 0.07 -0.04 3.15 2.85 1nq6A1 PHE 58 HB3 -1.27 -0.01 -0.01 -0.04 3.06 1.74 1nq6A1 PHE 58 HD2 -0.21 0.05 -0.17 -0.04 7.28 6.92 1nq6A1 PHE 58 HE2 -0.22 0.01 -0.08 -0.04 7.38 7.05 1nq6A1 PHE 58 HZ -0.05 -0.01 -0.15 -0.04 7.32 7.07 1nq6A1 SER 59 H -0.34 0.62 0.25 -0.55 8.46 8.44 1nq6A1 SER 59 HA -0.15 0.09 0.95 -0.75 4.49 4.62 1nq6A1 SER 59 HB2 -0.04 -0.10 0.13 -0.04 3.95 3.89 1nq6A1 SER 59 HB3 -0.07 0.01 -0.06 -0.04 3.93 3.77 1nq6A1 PHE 60 H -0.09 0.23 0.09 -0.55 8.34 8.01 1nq6A1 PHE 60 HA 0.08 0.23 0.66 -0.75 4.62 4.84 1nq6A1 PHE 60 HB2 -0.30 0.05 0.03 -0.04 3.15 2.89 1nq6A1 PHE 60 HB3 -0.05 -0.01 0.09 -0.04 3.06 3.04 1nq6A1 PHE 60 HD2 -0.24 -0.01 -0.03 -0.04 7.28 6.97 1nq6A1 PHE 60 HE2 -0.13 0.02 -0.04 -0.04 7.38 7.18 1nq6A1 PHE 60 HZ -0.47 0.04 -0.22 -0.04 7.32 6.64 1nq6A1 SER 61 H 0.08 0.14 -0.10 -0.55 8.46 8.04 1nq6A1 SER 61 HA 0.14 0.11 0.19 -0.75 4.49 4.16 1nq6A1 SER 61 HB2 0.06 0.05 0.11 -0.04 3.95 4.13 1nq6A1 SER 61 HB3 0.05 -0.02 0.09 -0.04 3.93 4.01 1nq6A1 ALA 62 H 0.08 0.18 -0.09 -0.55 8.40 8.03 1nq6A1 ALA 62 HA 0.04 0.07 0.41 -0.75 4.34 4.10 1nq6A1 ALA 62 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1nq6A1 ALA 63 H 0.16 0.25 -0.12 -0.55 8.40 8.14 1nq6A1 ALA 63 HA 0.06 -0.08 0.47 -0.75 4.34 4.03 1nq6A1 ALA 63 HB3 0.18 0.08 -0.04 -0.04 1.41 1.58 1nq6A1 ASP 64 H 0.26 0.69 -0.12 -0.55 8.40 8.68 1nq6A1 ASP 64 HA 0.28 0.04 0.43 -0.75 4.63 4.63 1nq6A1 ASP 64 HB2 0.19 0.09 0.08 -0.04 2.71 3.03 1nq6A1 ASP 64 HB3 0.15 -0.02 -0.04 -0.04 2.70 2.75 1nq6A1 ARG 65 H 0.10 0.41 -0.25 -0.55 8.46 8.16 1nq6A1 ARG 65 HA 0.07 0.06 0.48 -0.75 4.34 4.20 1nq6A1 ARG 65 HB2 0.03 0.12 0.20 -0.04 1.90 2.21 1nq6A1 ARG 65 HB3 0.02 -0.05 0.02 -0.04 1.80 1.76 1nq6A1 ARG 65 HG2 0.05 0.00 0.03 -0.04 1.67 1.71 1nq6A1 ARG 65 HG3 0.05 0.18 0.05 -0.04 1.67 1.91 1nq6A1 ARG 65 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.18 1nq6A1 ARG 65 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.17 1nq6A1 ILE 66 H 0.04 0.28 -0.15 -0.55 8.25 7.88 1nq6A1 ILE 66 HA 0.03 0.04 0.47 -0.75 4.18 3.96 1nq6A1 ILE 66 HB -0.02 0.14 0.15 -0.04 1.89 2.12 1nq6A1 ILE 66 HG12 -0.03 -0.03 -0.15 -0.04 1.49 1.24 1nq6A1 ILE 66 HG13 -0.01 0.04 0.04 -0.04 1.21 1.23 1nq6A1 ILE 66 HG23 -0.04 0.00 -0.18 -0.04 0.93 0.67 1nq6A1 ILE 66 HD13 -0.04 -0.08 0.02 -0.04 0.88 0.75 1nq6A1 VAL 67 H 0.04 0.53 -0.05 -0.55 8.24 8.21 1nq6A1 VAL 67 HA -0.01 0.06 0.37 -0.75 4.13 3.79 1nq6A1 VAL 67 HB 0.14 0.02 0.11 -0.04 2.12 2.34 1nq6A1 VAL 67 HG13 0.08 0.03 -0.13 -0.04 0.97 0.91 1nq6A1 VAL 67 HG23 -0.16 0.02 -0.05 -0.04 0.95 0.72 1nq6A1 SER 68 H 0.08 0.64 -0.10 -0.55 8.46 8.54 1nq6A1 SER 68 HA 0.03 0.04 0.42 -0.75 4.49 4.23 1nq6A1 SER 68 HB2 0.05 0.00 0.09 -0.04 3.95 4.05 1nq6A1 SER 68 HB3 0.07 0.09 0.17 -0.04 3.93 4.22 1nq6A1 HIS 69 H 0.14 0.40 -0.28 -0.55 8.41 8.13 1nq6A1 HIS 69 HA 0.01 0.02 0.46 -0.75 4.63 4.36 1nq6A1 HIS 69 HB2 0.02 0.05 0.14 -0.04 3.26 3.43 1nq6A1 HIS 69 HB3 0.01 0.07 0.12 -0.04 3.20 3.36 1nq6A1 HIS 69 HD2 0.01 0.03 -0.26 -0.04 6.97 6.71 1nq6A1 HIS 69 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 1nq6A1 ALA 70 H 0.09 0.56 -0.12 -0.55 8.40 8.39 1nq6A1 ALA 70 HA 0.03 -0.03 0.32 -0.75 4.34 3.90 1nq6A1 ALA 70 HB3 -0.00 0.06 -0.01 -0.04 1.41 1.41 1nq6A1 GLN 71 H -0.01 0.57 -0.13 -0.55 8.47 8.35 1nq6A1 GLN 71 HA -0.02 0.09 0.39 -0.75 4.36 4.06 1nq6A1 GLN 71 HB2 -0.01 0.04 0.13 -0.04 2.15 2.27 1nq6A1 GLN 71 HB3 -0.02 -0.05 0.03 -0.04 2.02 1.95 1nq6A1 GLN 71 HG2 -0.01 0.03 0.03 -0.04 2.40 2.41 1nq6A1 GLN 71 HG3 0.00 0.15 0.01 -0.04 2.39 2.51 1nq6A1 GLN 71 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.86 1nq6A1 GLN 71 HE22 0.00 -0.04 -0.07 -0.04 7.69 7.54 1nq6A1 SER 72 H -0.06 0.44 -0.23 -0.55 8.46 8.07 1nq6A1 SER 72 HA -0.05 0.01 0.45 -0.75 4.49 4.15 1nq6A1 SER 72 HB2 -0.06 -0.11 0.12 -0.04 3.95 3.85 1nq6A1 SER 72 HB3 -0.06 0.10 0.16 -0.04 3.93 4.09 1nq6A1 LYS 73 H -0.11 0.36 -0.38 -0.55 8.42 7.73 1nq6A1 LYS 73 HA -0.07 0.12 0.82 -0.75 4.32 4.43 1nq6A1 LYS 73 HB2 -0.08 0.02 0.03 -0.04 1.87 1.80 1nq6A1 LYS 73 HB3 -0.05 -0.01 0.12 -0.04 1.79 1.80 1nq6A1 LYS 73 HG2 -0.49 0.19 -0.05 -0.04 1.46 1.06 1nq6A1 LYS 73 HG3 -0.26 -0.11 -0.05 -0.04 1.46 0.99 1nq6A1 LYS 73 HD2 -0.09 -0.02 -0.01 -0.04 1.69 1.54 1nq6A1 LYS 73 HD3 -0.13 0.13 -0.22 -0.04 1.68 1.42 1nq6A1 LYS 73 HE2 -0.31 -0.01 -0.08 -0.04 2.99 2.55 1nq6A1 LYS 73 HE3 -0.15 -0.06 -0.05 -0.04 2.99 2.69 1nq6A1 GLY 74 H -0.04 0.29 -0.23 -0.55 8.43 7.91 1nq6A1 GLY 74 HA2 -0.02 0.00 0.31 -0.51 4.01 3.80 1nq6A1 GLY 74 HA3 -0.01 0.01 0.48 -0.51 4.01 3.98 1nq6A1 MET 75 H -0.02 0.52 -0.04 -0.55 8.47 8.38 1nq6A1 MET 75 HA -0.00 0.29 0.73 -0.75 4.52 4.78 1nq6A1 MET 75 HB2 0.00 -0.15 -0.01 -0.04 2.15 1.96 1nq6A1 MET 75 HB3 0.00 -0.07 -0.29 -0.04 2.03 1.63 1nq6A1 MET 75 HG2 0.06 0.11 -0.19 -0.04 2.63 2.57 1nq6A1 MET 75 HG3 0.02 0.08 -0.25 -0.04 2.56 2.36 1nq6A1 MET 75 HE3 0.11 0.03 -0.13 -0.04 2.10 2.07 1nq6A1 LYS 76 H -0.07 0.57 0.31 -0.55 8.42 8.67 1nq6A1 LYS 76 HA -0.08 0.13 0.60 -0.75 4.32 4.22 1nq6A1 LYS 76 HB2 -0.32 -0.06 0.13 -0.04 1.87 1.58 1nq6A1 LYS 76 HB3 -0.31 -0.10 0.06 -0.04 1.79 1.40 1nq6A1 LYS 76 HG2 -0.09 0.01 0.02 -0.04 1.46 1.36 1nq6A1 LYS 76 HG3 -0.10 0.15 0.08 -0.04 1.46 1.55 1nq6A1 LYS 76 HD2 -0.36 -0.03 -0.02 -0.04 1.69 1.23 1nq6A1 LYS 76 HD3 -1.00 -0.08 -0.04 -0.04 1.68 0.53 1nq6A1 LYS 76 HE2 -0.04 0.02 -0.07 -0.04 2.99 2.87 1nq6A1 LYS 76 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1nq6A1 VAL 77 H -0.11 0.17 0.24 -0.55 8.24 7.99 1nq6A1 VAL 77 HA -0.16 0.23 0.98 -0.75 4.13 4.43 1nq6A1 VAL 77 HB -0.18 0.09 0.17 -0.04 2.12 2.16 1nq6A1 VAL 77 HG13 -0.26 -0.04 -0.22 -0.04 0.97 0.40 1nq6A1 VAL 77 HG23 -0.09 0.02 -0.15 -0.04 0.95 0.69 1nq6A1 ARG 78 H -0.19 0.68 0.31 -0.55 8.46 8.70 1nq6A1 ARG 78 HA -0.25 0.19 1.01 -0.75 4.34 4.53 1nq6A1 ARG 78 HB2 -0.11 -0.06 0.03 -0.04 1.90 1.72 1nq6A1 ARG 78 HB3 -0.09 0.01 -0.14 -0.04 1.80 1.54 1nq6A1 ARG 78 HG2 -0.15 0.03 -0.18 -0.04 1.67 1.33 1nq6A1 ARG 78 HG3 -0.21 0.00 -0.24 -0.04 1.67 1.18 1nq6A1 ARG 78 HD2 0.01 0.02 -0.28 -0.04 3.22 2.93 1nq6A1 ARG 78 HD3 -0.00 -0.02 -0.23 -0.04 3.22 2.93 1nq6A1 GLY 79 H -0.73 0.68 0.28 -0.55 8.43 8.11 1nq6A1 GLY 79 HA2 -0.66 0.05 0.60 -0.51 4.01 3.48 1nq6A1 GLY 79 HA3 -2.16 0.04 0.27 -0.51 4.01 1.66 1nq6A1 HIS 80 H 0.05 0.20 0.03 -0.55 8.41 8.14 1nq6A1 HIS 80 HA 0.09 0.06 0.78 -0.75 4.63 4.80 1nq6A1 HIS 80 HB2 -0.00 0.03 -0.41 -0.04 3.26 2.85 1nq6A1 HIS 80 HB3 0.03 0.10 -0.02 -0.04 3.20 3.27 1nq6A1 HIS 80 HD2 0.12 0.11 -0.18 -0.04 6.97 6.97 1nq6A1 HIS 80 HE1 -0.48 -0.09 -0.14 -0.04 7.75 6.99 1nq6A1 THR 81 H -0.01 0.27 -0.04 -0.55 8.28 7.96 1nq6A1 THR 81 HA 0.11 0.18 0.27 -0.75 4.39 4.19 1nq6A1 THR 81 HB -0.65 -0.05 -0.02 -0.04 4.32 3.56 1nq6A1 THR 81 HG23 -0.57 -0.01 -0.21 -0.04 1.22 0.38 1nq6A1 LEU 82 H 0.05 0.54 0.16 -0.55 8.37 8.58 1nq6A1 LEU 82 HA 0.11 0.10 0.24 -0.75 4.35 4.05 1nq6A1 LEU 82 HB2 -0.13 0.18 0.26 -0.04 1.64 1.91 1nq6A1 LEU 82 HB3 -0.12 -0.04 0.02 -0.04 1.64 1.46 1nq6A1 LEU 82 HG -0.26 -0.05 -0.11 -0.04 1.64 1.18 1nq6A1 LEU 82 HD13 -0.77 -0.01 -0.03 -0.04 0.93 0.08 1nq6A1 LEU 82 HD23 -0.64 0.01 -0.13 -0.04 0.89 0.09 1nq6A1 VAL 83 H 0.05 0.45 0.15 -0.55 8.24 8.35 1nq6A1 VAL 83 HA 0.11 0.15 0.94 -0.75 4.13 4.57 1nq6A1 VAL 83 HB 0.02 0.00 0.23 -0.04 2.12 2.33 1nq6A1 VAL 83 HG13 -0.69 -0.02 -0.10 -0.04 0.97 0.11 1nq6A1 VAL 83 HG23 -0.04 0.02 -0.11 -0.04 0.95 0.78 1nq6A1 TRP 84 H 0.28 0.36 0.12 -0.55 7.97 8.18 1nq6A1 TRP 84 HA 0.12 0.18 0.75 -0.75 4.62 4.92 1nq6A1 TRP 84 HB2 0.02 0.03 -0.40 -0.04 3.23 2.84 1nq6A1 TRP 84 HB3 0.02 0.09 -0.07 -0.04 3.23 3.23 1nq6A1 TRP 84 HD1 0.16 0.27 0.08 -0.04 7.22 7.68 1nq6A1 TRP 84 HE1 0.07 0.01 -0.07 -0.04 10.20 10.17 1nq6A1 TRP 84 HE3 -0.03 0.02 -0.08 -0.04 7.59 7.47 1nq6A1 TRP 84 HZ2 -0.00 -0.01 -0.06 -0.04 7.44 7.33 1nq6A1 TRP 84 HZ3 0.02 0.02 -0.08 -0.04 7.13 7.04 1nq6A1 TRP 84 HH2 0.03 0.01 -0.07 -0.04 7.19 7.12 1nq6A1 HIS 85 H 0.39 0.27 0.14 -0.55 8.41 8.66 1nq6A1 HIS 85 HA -0.03 0.02 0.48 -0.75 4.63 4.34 1nq6A1 HIS 85 HB2 -0.10 0.03 0.15 -0.04 3.26 3.30 1nq6A1 HIS 85 HB3 0.05 0.01 0.12 -0.04 3.20 3.34 1nq6A1 HIS 85 HD2 0.36 0.13 0.11 -0.04 6.97 7.53 1nq6A1 HIS 85 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.63 1nq6A1 SER 86 H -1.91 0.02 -0.31 -0.55 8.46 5.71 1nq6A1 SER 86 HA -0.73 0.12 0.51 -0.75 4.49 3.62 1nq6A1 SER 86 HB2 -1.77 -0.01 0.01 -0.04 3.95 2.14 1nq6A1 SER 86 HB3 -3.56 0.01 -0.03 -0.04 3.93 0.31 1nq6A1 GLN 87 H -0.41 0.14 0.17 -0.55 8.47 7.82 1nq6A1 GLN 87 HA -0.22 0.06 0.32 -0.75 4.36 3.76 1nq6A1 GLN 87 HB2 -0.20 0.10 -0.22 -0.04 2.15 1.78 1nq6A1 GLN 87 HB3 -0.07 -0.01 0.15 -0.04 2.02 2.05 1nq6A1 GLN 87 HG2 -0.07 0.04 0.01 -0.04 2.40 2.33 1nq6A1 GLN 87 HG3 -0.26 -0.06 -0.03 -0.04 2.39 1.99 1nq6A1 GLN 87 HE21 0.29 0.02 -0.05 -0.04 6.97 7.18 1nq6A1 GLN 87 HE22 -0.07 -0.02 -0.05 -0.04 7.69 7.50 1nq6A1 LEU 88 H -0.35 0.07 -0.28 -0.55 8.37 7.26 1nq6A1 LEU 88 HA -0.44 0.08 0.57 -0.75 4.35 3.81 1nq6A1 LEU 88 HB2 -0.47 -0.05 0.03 -0.04 1.64 1.11 1nq6A1 LEU 88 HB3 -0.79 0.04 0.03 -0.04 1.64 0.89 1nq6A1 LEU 88 HG -0.37 0.07 -0.23 -0.04 1.64 1.07 1nq6A1 LEU 88 HD13 -0.49 -0.03 0.03 -0.04 0.93 0.41 1nq6A1 LEU 88 HD23 -0.73 -0.01 0.04 -0.04 0.89 0.15 1nq6A1 PRO 89 HA -0.23 0.08 0.55 -0.51 4.44 4.32 1nq6A1 PRO 89 HB2 -1.46 -0.14 0.00 -0.04 2.28 0.64 1nq6A1 PRO 89 HB3 -0.11 0.18 0.21 -0.04 2.02 2.27 1nq6A1 PRO 89 HG2 -0.27 0.20 0.04 -0.04 2.03 1.96 1nq6A1 PRO 89 HG3 0.04 0.04 0.01 -0.04 2.03 2.08 1nq6A1 PRO 89 HD2 -1.22 0.06 0.18 -0.04 3.68 2.66 1nq6A1 PRO 89 HD3 -0.32 0.11 0.13 -0.04 3.65 3.52 1nq6A1 GLY 90 H -0.15 0.18 0.19 -0.55 8.43 8.10 1nq6A1 GLY 90 HA2 -0.19 0.09 0.30 -0.51 4.01 3.70 1nq6A1 GLY 90 HA3 -0.07 0.05 0.36 -0.51 4.01 3.84 1nq6A1 TRP 91 H -0.44 0.09 -0.35 -0.55 7.97 6.72 1nq6A1 TRP 91 HA -0.08 0.13 0.32 -0.75 4.62 4.24 1nq6A1 TRP 91 HB2 -0.04 0.02 0.07 -0.04 3.23 3.24 1nq6A1 TRP 91 HB3 -0.05 -0.00 0.04 -0.04 3.23 3.18 1nq6A1 TRP 91 HD1 -0.04 -0.03 0.07 -0.04 7.22 7.17 1nq6A1 TRP 91 HE1 0.01 0.62 -0.06 -0.04 10.20 10.73 1nq6A1 TRP 91 HE3 -0.02 0.00 -0.35 -0.04 7.59 7.18 1nq6A1 TRP 91 HZ2 0.22 0.32 -0.33 -0.04 7.44 7.60 1nq6A1 TRP 91 HZ3 0.14 -0.00 -0.07 -0.04 7.13 7.16 1nq6A1 TRP 91 HH2 0.40 0.01 -0.06 -0.04 7.19 7.51 1nq6A1 VAL 92 H -0.81 0.40 -0.33 -0.55 8.24 6.96 1nq6A1 VAL 92 HA -0.31 0.07 0.47 -0.75 4.13 3.61 1nq6A1 VAL 92 HB -0.84 0.04 0.07 -0.04 2.12 1.36 1nq6A1 VAL 92 HG13 -0.76 -0.01 -0.09 -0.04 0.97 0.07 1nq6A1 VAL 92 HG23 -1.73 -0.00 -0.00 -0.04 0.95 -0.83 1nq6A1 SER 93 H -0.35 0.19 -0.07 -0.55 8.46 7.67 1nq6A1 SER 93 HA -0.31 0.00 0.29 -0.75 4.49 3.72 1nq6A1 SER 93 HB2 -0.20 -0.03 0.04 -0.04 3.95 3.71 1nq6A1 SER 93 HB3 -0.29 -0.04 0.09 -0.04 3.93 3.64 1nq6A1 PRO 94 HA -0.06 0.09 0.53 -0.51 4.44 4.48 1nq6A1 PRO 94 HB2 0.01 0.02 -0.07 -0.04 2.28 2.20 1nq6A1 PRO 94 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.01 1nq6A1 PRO 94 HG2 -0.00 0.01 0.01 -0.04 2.03 2.01 1nq6A1 PRO 94 HG3 -0.05 -0.00 0.01 -0.04 2.03 1.94 1nq6A1 PRO 94 HD2 -0.03 0.26 -0.45 -0.04 3.68 3.42 1nq6A1 PRO 94 HD3 -0.13 0.10 0.03 -0.04 3.65 3.60 1nq6A1 LEU 95 H -0.04 0.35 -0.40 -0.55 8.37 7.74 1nq6A1 LEU 95 HA 0.02 -0.06 0.34 -0.75 4.35 3.90 1nq6A1 LEU 95 HB2 -0.01 0.08 0.05 -0.04 1.64 1.72 1nq6A1 LEU 95 HB3 0.05 -0.13 -0.09 -0.04 1.64 1.43 1nq6A1 LEU 95 HG 0.13 0.26 0.13 -0.04 1.64 2.12 1nq6A1 LEU 95 HD13 0.26 -0.01 -0.05 -0.04 0.93 1.08 1nq6A1 LEU 95 HD23 0.13 -0.04 -0.03 -0.04 0.89 0.91 1nq6A1 ALA 96 H 0.01 0.05 0.19 -0.55 8.40 8.11 1nq6A1 ALA 96 HA -0.01 0.18 0.55 -0.75 4.34 4.31 1nq6A1 ALA 96 HB3 0.01 -0.00 0.14 -0.04 1.41 1.51 1nq6A1 ALA 97 H -0.00 0.20 0.17 -0.55 8.40 8.23 1nq6A1 ALA 97 HA 0.01 0.09 0.25 -0.75 4.34 3.93 1nq6A1 ALA 97 HB3 0.02 0.05 0.12 -0.04 1.41 1.55 1nq6A1 THR 98 H 0.03 0.11 -0.10 -0.55 8.28 7.76 1nq6A1 THR 98 HA 0.05 0.10 0.39 -0.75 4.39 4.17 1nq6A1 THR 98 HB 0.03 0.02 0.10 -0.04 4.32 4.44 1nq6A1 THR 98 HG23 0.03 0.00 -0.05 -0.04 1.22 1.16 1nq6A1 ASP 99 H 0.04 0.18 -0.28 -0.55 8.40 7.79 1nq6A1 ASP 99 HA 0.07 0.08 0.50 -0.75 4.63 4.53 1nq6A1 ASP 99 HB2 0.05 0.04 0.06 -0.04 2.71 2.83 1nq6A1 ASP 99 HB3 0.07 0.02 0.05 -0.04 2.70 2.80 1nq6A1 LEU 100 H 0.05 0.62 -0.14 -0.55 8.37 8.35 1nq6A1 LEU 100 HA 0.12 0.04 0.51 -0.75 4.35 4.26 1nq6A1 LEU 100 HB2 -0.03 0.15 -0.11 -0.04 1.64 1.61 1nq6A1 LEU 100 HB3 0.03 0.07 -0.01 -0.04 1.64 1.69 1nq6A1 LEU 100 HG 0.10 -0.06 -0.27 -0.04 1.64 1.37 1nq6A1 LEU 100 HD13 -0.26 0.02 -0.03 -0.04 0.93 0.61 1nq6A1 LEU 100 HD23 -0.23 -0.03 -0.29 -0.04 0.89 0.29 1nq6A1 ARG 101 H 0.09 0.61 -0.14 -0.55 8.46 8.48 1nq6A1 ARG 101 HA 0.17 -0.00 0.39 -0.75 4.34 4.13 1nq6A1 ARG 101 HB2 0.10 0.01 0.08 -0.04 1.90 2.05 1nq6A1 ARG 101 HB3 0.08 0.12 0.15 -0.04 1.80 2.12 1nq6A1 ARG 101 HG2 0.08 0.02 -0.24 -0.04 1.67 1.49 1nq6A1 ARG 101 HG3 0.10 -0.05 -0.02 -0.04 1.67 1.66 1nq6A1 ARG 101 HD2 0.06 -0.00 -0.01 -0.04 3.22 3.23 1nq6A1 ARG 101 HD3 0.06 0.01 -0.04 -0.04 3.22 3.21 1nq6A1 SER 102 H 0.10 0.46 -0.13 -0.55 8.46 8.35 1nq6A1 SER 102 HA 0.10 0.03 0.45 -0.75 4.49 4.31 1nq6A1 SER 102 HB2 0.07 0.06 0.15 -0.04 3.95 4.19 1nq6A1 SER 102 HB3 0.10 0.08 0.15 -0.04 3.93 4.22 1nq6A1 ALA 103 H 0.19 0.60 -0.17 -0.55 8.40 8.47 1nq6A1 ALA 103 HA 0.27 -0.02 0.40 -0.75 4.34 4.24 1nq6A1 ALA 103 HB3 0.42 0.01 0.12 -0.04 1.41 1.91 1nq6A1 MET 104 H 0.33 0.76 -0.08 -0.55 8.47 8.93 1nq6A1 MET 104 HA 0.56 -0.00 0.48 -0.75 4.52 4.80 1nq6A1 MET 104 HB2 0.51 -0.02 0.09 -0.04 2.15 2.69 1nq6A1 MET 104 HB3 0.26 0.11 0.16 -0.04 2.03 2.51 1nq6A1 MET 104 HG2 0.12 0.01 -0.21 -0.04 2.63 2.51 1nq6A1 MET 104 HG3 0.11 -0.05 0.01 -0.04 2.56 2.60 1nq6A1 MET 104 HE3 0.16 0.02 -0.08 -0.04 2.10 2.15 1nq6A1 ASN 105 H 0.16 0.64 -0.05 -0.55 8.53 8.73 1nq6A1 ASN 105 HA 0.04 0.01 0.40 -0.75 4.76 4.47 1nq6A1 ASN 105 HB2 0.08 0.08 0.13 -0.04 2.88 3.12 1nq6A1 ASN 105 HB3 0.04 -0.02 0.02 -0.04 2.79 2.78 1nq6A1 ASN 105 HD21 0.07 -0.06 -0.05 -0.04 7.03 6.96 1nq6A1 ASN 105 HD22 0.07 -0.01 -0.07 -0.04 7.74 7.68 1nq6A1 ASN 106 H 0.13 0.63 -0.13 -0.55 8.53 8.62 1nq6A1 ASN 106 HA 0.04 0.01 0.49 -0.75 4.76 4.55 1nq6A1 ASN 106 HB2 0.12 0.07 0.12 -0.04 2.88 3.15 1nq6A1 ASN 106 HB3 0.20 0.07 0.15 -0.04 2.79 3.17 1nq6A1 ASN 106 HD21 0.29 -0.02 -0.02 -0.04 7.03 7.24 1nq6A1 ASN 106 HD22 0.27 -0.01 -0.05 -0.04 7.74 7.91 1nq6A1 HIS 107 H 0.18 0.60 -0.15 -0.55 8.41 8.49 1nq6A1 HIS 107 HA 0.10 -0.03 0.43 -0.75 4.63 4.38 1nq6A1 HIS 107 HB2 -0.46 0.07 0.18 -0.04 3.26 3.01 1nq6A1 HIS 107 HB3 -0.47 0.12 0.22 -0.04 3.20 3.02 1nq6A1 HIS 107 HD2 -0.50 0.04 -0.12 -0.04 6.97 6.35 1nq6A1 HIS 107 HE1 -0.64 -0.05 0.01 -0.04 7.75 7.03 1nq6A1 ILE 108 H -0.02 0.61 -0.01 -0.55 8.25 8.29 1nq6A1 ILE 108 HA -0.26 -0.03 0.40 -0.75 4.18 3.53 1nq6A1 ILE 108 HB -0.08 0.12 0.14 -0.04 1.89 2.03 1nq6A1 ILE 108 HG12 -0.15 -0.07 0.02 -0.04 1.49 1.24 1nq6A1 ILE 108 HG13 -0.03 0.08 0.06 -0.04 1.21 1.28 1nq6A1 ILE 108 HG23 -0.22 -0.01 -0.19 -0.04 0.93 0.47 1nq6A1 ILE 108 HD13 -0.04 -0.00 -0.04 -0.04 0.88 0.76 1nq6A1 THR 109 H -0.10 0.53 -0.30 -0.55 8.28 7.86 1nq6A1 THR 109 HA -0.14 0.04 0.24 -0.75 4.39 3.78 1nq6A1 THR 109 HB -0.07 0.02 0.16 -0.04 4.32 4.39 1nq6A1 THR 109 HG23 -0.07 -0.01 -0.07 -0.04 1.22 1.02 1nq6A1 GLN 110 H -0.22 0.65 0.01 -0.55 8.47 8.37 1nq6A1 GLN 110 HA -0.24 0.05 0.51 -0.75 4.36 3.92 1nq6A1 GLN 110 HB2 -0.93 0.08 0.12 -0.04 2.15 1.38 1nq6A1 GLN 110 HB3 -0.87 -0.06 0.02 -0.04 2.02 1.07 1nq6A1 GLN 110 HG2 -0.19 -0.02 0.01 -0.04 2.40 2.16 1nq6A1 GLN 110 HG3 -0.16 0.09 0.09 -0.04 2.39 2.37 1nq6A1 GLN 110 HE21 0.16 -0.00 0.02 -0.04 6.97 7.10 1nq6A1 GLN 110 HE22 0.06 0.00 0.02 -0.04 7.69 7.73 1nq6A1 VAL 111 H -0.33 0.60 -0.14 -0.55 8.24 7.81 1nq6A1 VAL 111 HA 0.10 -0.01 0.43 -0.75 4.13 3.89 1nq6A1 VAL 111 HB -0.34 0.11 0.09 -0.04 2.12 1.94 1nq6A1 VAL 111 HG13 0.24 -0.02 -0.17 -0.04 0.97 0.98 1nq6A1 VAL 111 HG23 -0.28 0.01 -0.01 -0.04 0.95 0.63 1nq6A1 MET 112 H -0.29 0.62 -0.11 -0.55 8.47 8.14 1nq6A1 MET 112 HA 0.07 -0.04 0.30 -0.75 4.52 4.10 1nq6A1 MET 112 HB2 -0.25 0.18 0.10 -0.04 2.15 2.14 1nq6A1 MET 112 HB3 -0.15 -0.04 -0.06 -0.04 2.03 1.74 1nq6A1 MET 112 HG2 -1.33 -0.09 -0.04 -0.04 2.63 1.12 1nq6A1 MET 112 HG3 -0.85 0.04 0.05 -0.04 2.56 1.76 1nq6A1 MET 112 HE3 -0.16 0.01 -0.02 -0.04 2.10 1.90 1nq6A1 THR 113 H -0.14 0.48 -0.28 -0.55 8.28 7.79 1nq6A1 THR 113 HA -0.08 0.04 0.45 -0.75 4.39 4.04 1nq6A1 THR 113 HB -0.15 0.06 0.19 -0.04 4.32 4.38 1nq6A1 THR 113 HG23 -0.09 -0.03 -0.08 -0.04 1.22 0.98 1nq6A1 HIS 114 H -0.23 0.48 -0.18 -0.55 8.41 7.93 1nq6A1 HIS 114 HA -0.45 0.01 0.35 -0.75 4.63 3.78 1nq6A1 HIS 114 HB2 -1.13 0.04 0.14 -0.04 3.26 2.27 1nq6A1 HIS 114 HB3 -1.46 0.08 0.09 -0.04 3.20 1.87 1nq6A1 HIS 114 HD2 -1.81 -0.01 -0.12 -0.04 6.97 4.98 1nq6A1 HIS 114 HE1 -0.11 -0.03 -0.00 -0.04 7.75 7.57 1nq6A1 TYR 115 H -0.06 0.31 -0.42 -0.55 8.29 7.57 1nq6A1 TYR 115 HA -0.12 0.16 0.69 -0.75 4.56 4.54 1nq6A1 TYR 115 HB2 0.30 0.05 -0.03 -0.04 3.06 3.34 1nq6A1 TYR 115 HB3 0.03 -0.09 0.02 -0.04 2.98 2.90 1nq6A1 TYR 115 HD2 0.11 0.15 -0.08 -0.04 7.15 7.29 1nq6A1 TYR 115 HE2 0.15 -0.04 -0.11 -0.04 6.85 6.81 1nq6A1 LYS 116 H -0.05 0.40 -0.36 -0.55 8.42 7.86 1nq6A1 LYS 116 HA 0.09 -0.07 0.32 -0.75 4.32 3.91 1nq6A1 LYS 116 HB2 -0.02 0.09 0.18 -0.04 1.87 2.07 1nq6A1 LYS 116 HB3 -0.04 0.00 0.13 -0.04 1.79 1.84 1nq6A1 LYS 116 HG2 -0.00 -0.04 -0.14 -0.04 1.46 1.24 1nq6A1 LYS 116 HG3 0.02 -0.11 0.09 -0.04 1.46 1.42 1nq6A1 LYS 116 HD2 -0.02 0.10 0.08 -0.04 1.69 1.81 1nq6A1 LYS 116 HD3 -0.03 -0.05 0.04 -0.04 1.68 1.60 1nq6A1 LYS 116 HE2 -0.00 0.04 0.20 -0.04 2.99 3.19 1nq6A1 LYS 116 HE3 -0.01 -0.01 0.09 -0.04 2.99 3.01 1nq6A1 GLY 117 H 0.06 0.07 0.19 -0.55 8.43 8.21 1nq6A1 GLY 117 HA2 0.02 -0.02 0.33 -0.51 4.01 3.84 1nq6A1 GLY 117 HA3 0.01 0.11 0.45 -0.51 4.01 4.06 1nq6A1 LYS 118 H 0.05 0.52 -0.23 -0.55 8.42 8.21 1nq6A1 LYS 118 HA -0.00 0.21 0.84 -0.75 4.32 4.62 1nq6A1 LYS 118 HB2 0.08 0.07 -0.02 -0.04 1.87 1.95 1nq6A1 LYS 118 HB3 0.01 -0.09 0.08 -0.04 1.79 1.75 1nq6A1 LYS 118 HG2 -0.01 -0.00 -0.14 -0.04 1.46 1.27 1nq6A1 LYS 118 HG3 -0.00 0.17 -0.35 -0.04 1.46 1.24 1nq6A1 LYS 118 HD2 -0.00 0.02 -0.07 -0.04 1.69 1.60 1nq6A1 LYS 118 HD3 0.02 -0.10 -0.07 -0.04 1.68 1.49 1nq6A1 LYS 118 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.83 1nq6A1 LYS 118 HE3 -0.08 0.09 -0.06 -0.04 2.99 2.90 1nq6A1 ILE 119 H 0.00 0.09 -0.09 -0.55 8.25 7.70 1nq6A1 ILE 119 HA -0.20 0.15 0.82 -0.75 4.18 4.20 1nq6A1 ILE 119 HB -0.08 -0.02 -0.02 -0.04 1.89 1.73 1nq6A1 ILE 119 HG12 0.03 0.14 -0.16 -0.04 1.49 1.46 1nq6A1 ILE 119 HG13 -0.13 -0.04 -0.14 -0.04 1.21 0.87 1nq6A1 ILE 119 HG23 -1.14 -0.04 -0.29 -0.04 0.93 -0.58 1nq6A1 ILE 119 HD13 -0.48 0.01 -0.24 -0.04 0.88 0.14 1nq6A1 HIS 120 H -0.08 0.44 0.34 -0.55 8.41 8.57 1nq6A1 HIS 120 HA -0.07 0.14 0.44 -0.75 4.63 4.39 1nq6A1 HIS 120 HB2 -0.14 -0.03 0.13 -0.04 3.26 3.18 1nq6A1 HIS 120 HB3 -0.22 0.00 0.09 -0.04 3.20 3.04 1nq6A1 HIS 120 HD2 -0.03 0.04 -0.00 -0.04 6.97 6.93 1nq6A1 HIS 120 HE1 0.15 -0.02 -0.13 -0.04 7.75 7.70 1nq6A1 SER 121 H -0.14 0.28 0.19 -0.55 8.46 8.25 1nq6A1 SER 121 HA -0.02 0.31 0.85 -0.75 4.49 4.87 1nq6A1 SER 121 HB2 0.05 -0.10 -0.10 -0.04 3.95 3.76 1nq6A1 SER 121 HB3 0.07 -0.01 -0.16 -0.04 3.93 3.79 1nq6A1 TRP 122 H 0.20 0.77 0.29 -0.55 7.97 8.68 1nq6A1 TRP 122 HA -0.01 0.14 0.94 -0.75 4.62 4.94 1nq6A1 TRP 122 HB2 -0.03 0.09 0.06 -0.04 3.23 3.31 1nq6A1 TRP 122 HB3 -0.05 -0.06 -0.21 -0.04 3.23 2.86 1nq6A1 TRP 122 HD1 -0.02 0.08 -0.17 -0.04 7.22 7.07 1nq6A1 TRP 122 HE1 0.00 0.06 -0.12 -0.04 10.20 10.10 1nq6A1 TRP 122 HE3 -0.03 0.06 -0.29 -0.04 7.59 7.30 1nq6A1 TRP 122 HZ2 0.08 0.08 -0.18 -0.04 7.44 7.38 1nq6A1 TRP 122 HZ3 -0.01 -0.03 -0.33 -0.04 7.13 6.72 1nq6A1 TRP 122 HH2 -0.01 0.02 -0.18 -0.04 7.19 6.98 1nq6A1 ASP 123 H 0.22 0.79 0.15 -0.55 8.40 9.01 1nq6A1 ASP 123 HA 0.09 0.14 0.73 -0.75 4.63 4.83 1nq6A1 ASP 123 HB2 0.13 -0.03 0.23 -0.04 2.71 2.99 1nq6A1 ASP 123 HB3 -0.01 -0.06 -0.07 -0.04 2.70 2.52 1nq6A1 VAL 124 H 0.00 0.63 0.13 -0.55 8.24 8.45 1nq6A1 VAL 124 HA -0.14 0.01 0.35 -0.75 4.13 3.60 1nq6A1 VAL 124 HB -1.01 0.04 0.09 -0.04 2.12 1.20 1nq6A1 VAL 124 HG13 -0.56 -0.00 -0.22 -0.04 0.97 0.14 1nq6A1 VAL 124 HG23 -0.23 0.04 0.01 -0.04 0.95 0.73 1nq6A1 VAL 125 H -0.02 0.31 0.20 -0.55 8.24 8.17 1nq6A1 VAL 125 HA 0.08 0.34 0.95 -0.75 4.13 4.74 1nq6A1 VAL 125 HB 0.49 -0.04 0.09 -0.04 2.12 2.61 1nq6A1 VAL 125 HG13 0.32 -0.01 -0.11 -0.04 0.97 1.13 1nq6A1 VAL 125 HG23 0.03 0.00 -0.12 -0.04 0.95 0.82 1nq6A1 ASN 126 H 0.14 0.58 0.27 -0.55 8.53 8.98 1nq6A1 ASN 126 HA -0.25 0.22 0.96 -0.75 4.76 4.94 1nq6A1 ASN 126 HB2 -0.34 0.02 -0.18 -0.04 2.88 2.34 1nq6A1 ASN 126 HB3 -0.60 -0.06 0.03 -0.04 2.79 2.12 1nq6A1 ASN 126 HD21 -0.85 -0.01 -0.12 -0.04 7.03 6.00 1nq6A1 ASN 126 HD22 -2.72 -0.02 -0.12 -0.04 7.74 4.83 1nq6A1 GLU 127 H -0.11 0.71 0.38 -0.55 8.60 9.03 1nq6A1 GLU 127 HA 0.21 -0.03 0.46 -0.75 4.29 4.18 1nq6A1 GLU 127 HB2 0.80 0.05 -0.17 -0.04 2.09 2.74 1nq6A1 GLU 127 HB3 0.56 0.04 0.16 -0.04 1.99 2.71 1nq6A1 GLU 127 HG2 0.42 -0.11 0.07 -0.04 2.34 2.68 1nq6A1 GLU 127 HG3 0.09 -0.01 -0.09 -0.04 2.34 2.30 1nq6A1 ALA 128 H 0.47 0.12 -0.03 -0.55 8.40 8.42 1nq6A1 ALA 128 HA 0.23 0.15 0.46 -0.75 4.34 4.42 1nq6A1 ALA 128 HB3 0.14 0.01 -0.01 -0.04 1.41 1.51 1nq6A1 PHE 129 H 0.33 0.03 -0.23 -0.55 8.34 7.91 1nq6A1 PHE 129 HA 0.06 0.16 1.00 -0.75 4.62 5.09 1nq6A1 PHE 129 HB2 0.05 -0.09 -0.04 -0.04 3.15 3.04 1nq6A1 PHE 129 HB3 0.02 0.13 -0.09 -0.04 3.06 3.08 1nq6A1 PHE 129 HD2 0.08 0.00 -0.28 -0.04 7.28 7.04 1nq6A1 PHE 129 HE2 -0.24 0.04 -0.11 -0.04 7.38 7.02 1nq6A1 PHE 129 HZ -0.19 0.05 -0.11 -0.04 7.32 7.02 1nq6A1 GLN 130 H 0.16 0.70 0.13 -0.55 8.47 8.92 1nq6A1 GLN 130 HA 0.06 0.01 0.46 -0.75 4.36 4.14 1nq6A1 GLN 130 HB2 0.08 -0.07 0.01 -0.04 2.15 2.13 1nq6A1 GLN 130 HB3 0.05 0.10 0.02 -0.04 2.02 2.16 1nq6A1 GLN 130 HG2 0.02 -0.06 -0.02 -0.04 2.40 2.30 1nq6A1 GLN 130 HG3 0.04 0.07 -0.47 -0.04 2.39 1.98 1nq6A1 GLN 130 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.87 1nq6A1 GLN 130 HE22 0.01 0.23 -0.01 -0.04 7.69 7.88 1nq6A1 ASP 131 H 0.06 0.08 0.16 -0.55 8.40 8.15 1nq6A1 ASP 131 HA 0.02 0.13 0.69 -0.75 4.63 4.71 1nq6A1 ASP 131 HB2 0.09 -0.00 0.10 -0.04 2.71 2.85 1nq6A1 ASP 131 HB3 0.08 -0.02 0.09 -0.04 2.70 2.81 1nq6A1 GLY 132 H 0.04 0.11 0.17 -0.55 8.43 8.21 1nq6A1 GLY 132 HA2 0.04 0.06 0.35 -0.51 4.01 3.95 1nq6A1 GLY 132 HA3 0.04 0.12 0.60 -0.51 4.01 4.26 1nq6A1 GLY 133 H 0.03 0.19 0.16 -0.55 8.43 8.26 1nq6A1 GLY 133 HA2 0.02 0.05 0.34 -0.51 4.01 3.91 1nq6A1 GLY 133 HA3 0.02 0.08 0.32 -0.51 4.01 3.93 1nq6A1 SER 134 H 0.04 0.12 -0.26 -0.55 8.46 7.81 1nq6A1 SER 134 HA 0.03 0.14 0.26 -0.75 4.49 4.17 1nq6A1 SER 134 HB2 0.04 0.06 0.03 -0.04 3.95 4.04 1nq6A1 SER 134 HB3 0.03 0.00 0.06 -0.04 3.93 3.98 1nq6A1 GLY 135 H 0.05 0.12 -0.27 -0.55 8.43 7.79 1nq6A1 GLY 135 HA2 0.04 0.03 0.18 -0.51 4.01 3.74 1nq6A1 GLY 135 HA3 0.03 0.14 0.46 -0.51 4.01 4.13 1nq6A1 ALA 136 H 0.10 -0.08 -0.36 -0.55 8.40 7.51 1nq6A1 ALA 136 HA 0.13 0.17 0.50 -0.75 4.34 4.39 1nq6A1 ALA 136 HB3 0.06 0.01 -0.02 -0.04 1.41 1.42 1nq6A1 ARG 137 H 0.05 0.12 0.14 -0.55 8.46 8.21 1nq6A1 ARG 137 HA -0.22 0.14 0.67 -0.75 4.34 4.18 1nq6A1 ARG 137 HB2 -0.01 -0.06 0.07 -0.04 1.90 1.86 1nq6A1 ARG 137 HB3 -0.05 0.13 0.03 -0.04 1.80 1.87 1nq6A1 ARG 137 HG2 -0.06 -0.02 0.07 -0.04 1.67 1.61 1nq6A1 ARG 137 HG3 -0.04 -0.03 0.03 -0.04 1.67 1.59 1nq6A1 ARG 137 HD2 -0.29 0.00 0.03 -0.04 3.22 2.93 1nq6A1 ARG 137 HD3 -1.14 0.02 -0.06 -0.04 3.22 2.00 1nq6A1 ARG 138 H -0.06 0.60 0.22 -0.55 8.46 8.66 1nq6A1 ARG 138 HA -0.03 -0.02 0.51 -0.75 4.34 4.06 1nq6A1 ARG 138 HB2 -0.02 -0.04 -0.38 -0.04 1.90 1.41 1nq6A1 ARG 138 HB3 -0.07 -0.01 -0.08 -0.04 1.80 1.61 1nq6A1 ARG 138 HG2 -0.18 0.09 0.00 -0.04 1.67 1.53 1nq6A1 ARG 138 HG3 -0.10 -0.09 -0.06 -0.04 1.67 1.38 1nq6A1 ARG 138 HD2 -0.63 -0.00 -0.01 -0.04 3.22 2.54 1nq6A1 ARG 138 HD3 -0.99 -0.06 -0.01 -0.04 3.22 2.12 1nq6A1 SER 139 H -0.04 0.09 0.12 -0.55 8.46 8.08 1nq6A1 SER 139 HA -0.04 0.04 0.54 -0.75 4.49 4.27 1nq6A1 SER 139 HB2 -0.03 0.05 0.09 -0.04 3.95 4.01 1nq6A1 SER 139 HB3 -0.05 -0.03 0.14 -0.04 3.93 3.95 1nq6A1 SER 140 H -0.08 0.21 0.24 -0.55 8.46 8.28 1nq6A1 SER 140 HA -0.12 0.20 0.39 -0.75 4.49 4.20 1nq6A1 SER 140 HB2 0.01 0.05 0.17 -0.04 3.95 4.14 1nq6A1 SER 140 HB3 0.02 0.21 -0.22 -0.04 3.93 3.90 1nq6A1 PRO 141 HA -0.29 0.14 0.51 -0.51 4.44 4.30 1nq6A1 PRO 141 HB2 -1.09 0.00 -0.00 -0.04 2.28 1.15 1nq6A1 PRO 141 HB3 -0.48 0.21 0.04 -0.04 2.02 1.75 1nq6A1 PRO 141 HG2 -0.60 0.07 0.03 -0.04 2.03 1.49 1nq6A1 PRO 141 HG3 -0.37 0.08 0.09 -0.04 2.03 1.78 1nq6A1 PRO 141 HD2 -0.44 0.10 0.22 -0.04 3.68 3.51 1nq6A1 PRO 141 HD3 -0.26 0.17 0.19 -0.04 3.65 3.71 1nq6A1 PHE 142 H -0.76 0.12 -0.22 -0.55 8.34 6.92 1nq6A1 PHE 142 HA -0.29 0.11 0.34 -0.75 4.62 4.03 1nq6A1 PHE 142 HB2 -1.26 -0.02 -0.04 -0.04 3.15 1.79 1nq6A1 PHE 142 HB3 -1.12 0.05 -0.06 -0.04 3.06 1.90 1nq6A1 PHE 142 HD2 -0.16 -0.01 -0.10 -0.04 7.28 6.97 1nq6A1 PHE 142 HE2 -0.07 0.13 -0.09 -0.04 7.38 7.30 1nq6A1 PHE 142 HZ -0.58 0.07 0.02 -0.04 7.32 6.79 1nq6A1 GLN 143 H -0.26 0.04 -0.19 -0.55 8.47 7.50 1nq6A1 GLN 143 HA 0.10 0.14 0.38 -0.75 4.36 4.23 1nq6A1 GLN 143 HB2 0.12 0.01 0.04 -0.04 2.15 2.29 1nq6A1 GLN 143 HB3 -0.03 -0.11 0.15 -0.04 2.02 2.00 1nq6A1 GLN 143 HG2 0.04 0.16 -0.18 -0.04 2.40 2.38 1nq6A1 GLN 143 HG3 0.03 -0.02 -0.27 -0.04 2.39 2.09 1nq6A1 GLN 143 HE21 0.08 -0.06 -0.07 -0.04 6.97 6.88 1nq6A1 GLN 143 HE22 0.05 0.03 -0.08 -0.04 7.69 7.65 1nq6A1 ASP 144 H -0.11 0.66 -0.01 -0.55 8.40 8.40 1nq6A1 ASP 144 HA -0.03 0.02 0.30 -0.75 4.63 4.18 1nq6A1 ASP 144 HB2 -0.10 0.07 0.11 -0.04 2.71 2.75 1nq6A1 ASP 144 HB3 -0.06 0.00 0.01 -0.04 2.70 2.62 1nq6A1 LYS 145 H -0.09 0.41 -0.17 -0.55 8.42 8.02 1nq6A1 LYS 145 HA -0.02 0.15 0.72 -0.75 4.32 4.42 1nq6A1 LYS 145 HB2 -0.08 0.13 0.11 -0.04 1.87 1.99 1nq6A1 LYS 145 HB3 -0.03 -0.16 0.08 -0.04 1.79 1.63 1nq6A1 LYS 145 HG2 -0.06 -0.03 -0.10 -0.04 1.46 1.23 1nq6A1 LYS 145 HG3 -0.11 0.00 0.06 -0.04 1.46 1.37 1nq6A1 LYS 145 HD2 -0.09 0.16 0.01 -0.04 1.69 1.72 1nq6A1 LYS 145 HD3 -0.05 -0.20 0.05 -0.04 1.68 1.44 1nq6A1 LYS 145 HE2 -0.07 -0.12 -0.01 -0.04 2.99 2.74 1nq6A1 LYS 145 HE3 -0.12 0.01 0.05 -0.04 2.99 2.89 1nq6A1 LEU 146 H -0.00 0.38 0.06 -0.55 8.37 8.26 1nq6A1 LEU 146 HA 0.07 0.12 0.83 -0.75 4.35 4.62 1nq6A1 LEU 146 HB2 0.18 0.15 0.10 -0.04 1.64 2.02 1nq6A1 LEU 146 HB3 0.16 -0.07 0.07 -0.04 1.64 1.76 1nq6A1 LEU 146 HG 0.05 0.00 0.02 -0.04 1.64 1.68 1nq6A1 LEU 146 HD13 0.23 -0.02 -0.08 -0.04 0.93 1.02 1nq6A1 LEU 146 HD23 0.08 -0.01 -0.09 -0.04 0.89 0.82 1nq6A1 GLY 147 H 0.08 0.27 -0.10 -0.55 8.43 8.14 1nq6A1 GLY 147 HA2 0.09 0.19 0.34 -0.51 4.01 4.12 1nq6A1 GLY 147 HA3 0.09 0.07 0.51 -0.51 4.01 4.16 1nq6A1 ASN 148 H 0.09 0.19 0.17 -0.55 8.53 8.43 1nq6A1 ASN 148 HA 0.11 0.05 0.31 -0.75 4.76 4.48 1nq6A1 ASN 148 HB2 0.06 0.03 0.12 -0.04 2.88 3.05 1nq6A1 ASN 148 HB3 0.05 0.03 0.07 -0.04 2.79 2.90 1nq6A1 ASN 148 HD21 0.04 0.02 0.05 -0.04 7.03 7.10 1nq6A1 ASN 148 HD22 0.04 0.03 0.06 -0.04 7.74 7.83 1nq6A1 GLY 149 H 0.11 0.16 -0.37 -0.55 8.43 7.78 1nq6A1 GLY 149 HA2 0.06 0.06 0.33 -0.51 4.01 3.96 1nq6A1 GLY 149 HA3 0.08 0.10 0.25 -0.51 4.01 3.93 1nq6A1 PHE 150 H 0.29 0.52 -0.47 -0.55 8.34 8.13 1nq6A1 PHE 150 HA 0.08 0.06 0.25 -0.75 4.62 4.26 1nq6A1 PHE 150 HB2 0.13 -0.04 -0.02 -0.04 3.15 3.19 1nq6A1 PHE 150 HB3 0.11 0.21 -0.08 -0.04 3.06 3.26 1nq6A1 PHE 150 HD2 0.04 0.18 -0.22 -0.04 7.28 7.24 1nq6A1 PHE 150 HE2 0.00 0.02 -0.13 -0.04 7.38 7.24 1nq6A1 PHE 150 HZ 0.12 0.00 -0.10 -0.04 7.32 7.29 1nq6A1 ILE 151 H -0.59 0.26 -0.23 -0.55 8.25 7.14 1nq6A1 ILE 151 HA -0.26 0.05 0.41 -0.75 4.18 3.62 1nq6A1 ILE 151 HB -0.04 0.07 0.08 -0.04 1.89 1.95 1nq6A1 ILE 151 HG12 -0.71 -0.04 -0.04 -0.04 1.49 0.66 1nq6A1 ILE 151 HG13 -1.42 -0.00 -0.00 -0.04 1.21 -0.26 1nq6A1 ILE 151 HG23 0.31 0.01 -0.13 -0.04 0.93 1.08 1nq6A1 ILE 151 HD13 -0.27 0.01 -0.03 -0.04 0.88 0.55 1nq6A1 GLU 152 H 0.04 0.15 -0.14 -0.55 8.60 8.11 1nq6A1 GLU 152 HA -0.35 0.07 0.35 -0.75 4.29 3.60 1nq6A1 GLU 152 HB2 -0.26 -0.00 0.07 -0.04 2.09 1.86 1nq6A1 GLU 152 HB3 -0.06 0.09 0.10 -0.04 1.99 2.08 1nq6A1 GLU 152 HG2 -0.14 0.01 -0.23 -0.04 2.34 1.94 1nq6A1 GLU 152 HG3 -0.43 0.01 0.01 -0.04 2.34 1.89 1nq6A1 GLU 153 H 0.03 0.47 -0.21 -0.55 8.60 8.34 1nq6A1 GLU 153 HA 0.02 0.05 0.38 -0.75 4.29 3.98 1nq6A1 GLU 153 HB2 0.07 0.01 0.04 -0.04 2.09 2.17 1nq6A1 GLU 153 HB3 0.11 0.06 0.08 -0.04 1.99 2.20 1nq6A1 GLU 153 HG2 0.09 0.00 -0.24 -0.04 2.34 2.15 1nq6A1 GLU 153 HG3 0.05 -0.03 0.01 -0.04 2.34 2.33 1nq6A1 ALA 154 H 0.08 0.51 -0.22 -0.55 8.40 8.22 1nq6A1 ALA 154 HA -0.00 -0.00 0.42 -0.75 4.34 4.00 1nq6A1 ALA 154 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1nq6A1 PHE 155 H 0.21 0.48 -0.15 -0.55 8.34 8.32 1nq6A1 PHE 155 HA -0.02 -0.02 0.43 -0.75 4.62 4.26 1nq6A1 PHE 155 HB2 -0.14 0.04 0.07 -0.04 3.15 3.07 1nq6A1 PHE 155 HB3 -0.07 0.19 -0.10 -0.04 3.06 3.04 1nq6A1 PHE 155 HD2 0.05 0.29 0.00 -0.04 7.28 7.58 1nq6A1 PHE 155 HE2 0.18 -0.05 -0.27 -0.04 7.38 7.20 1nq6A1 PHE 155 HZ 0.25 -0.05 -0.39 -0.04 7.32 7.08 1nq6A1 ARG 156 H 0.05 0.52 -0.12 -0.55 8.46 8.35 1nq6A1 ARG 156 HA 0.01 0.07 0.47 -0.75 4.34 4.15 1nq6A1 ARG 156 HB2 -0.00 0.04 0.17 -0.04 1.90 2.07 1nq6A1 ARG 156 HB3 -0.01 -0.04 0.01 -0.04 1.80 1.72 1nq6A1 ARG 156 HG2 -0.04 0.03 0.06 -0.04 1.67 1.68 1nq6A1 ARG 156 HG3 -0.06 0.10 0.05 -0.04 1.67 1.72 1nq6A1 ARG 156 HD2 -0.03 -0.06 -0.04 -0.04 3.22 3.05 1nq6A1 ARG 156 HD3 -0.03 -0.00 -0.01 -0.04 3.22 3.14 1nq6A1 THR 157 H -0.01 0.53 -0.12 -0.55 8.28 8.13 1nq6A1 THR 157 HA -0.02 0.01 0.42 -0.75 4.39 4.04 1nq6A1 THR 157 HB -0.04 0.08 0.15 -0.04 4.32 4.47 1nq6A1 THR 157 HG23 -0.04 -0.02 -0.05 -0.04 1.22 1.06 1nq6A1 ALA 158 H -0.09 0.56 -0.12 -0.55 8.40 8.21 1nq6A1 ALA 158 HA -0.17 -0.04 0.35 -0.75 4.34 3.73 1nq6A1 ALA 158 HB3 -0.18 0.02 0.11 -0.04 1.41 1.32 1nq6A1 ARG 159 H -0.00 0.59 -0.14 -0.55 8.46 8.35 1nq6A1 ARG 159 HA 0.02 0.07 0.29 -0.75 4.34 3.96 1nq6A1 ARG 159 HB2 0.05 0.06 0.15 -0.04 1.90 2.11 1nq6A1 ARG 159 HB3 0.01 0.08 0.14 -0.04 1.80 1.99 1nq6A1 ARG 159 HG2 0.02 -0.02 0.01 -0.04 1.67 1.63 1nq6A1 ARG 159 HG3 0.01 -0.03 -0.18 -0.04 1.67 1.42 1nq6A1 ARG 159 HD2 0.02 -0.05 0.04 -0.04 3.22 3.19 1nq6A1 ARG 159 HD3 0.04 0.04 0.06 -0.04 3.22 3.31 1nq6A1 THR 160 H -0.02 0.41 -0.25 -0.55 8.28 7.87 1nq6A1 THR 160 HA -0.01 0.02 0.41 -0.75 4.39 4.05 1nq6A1 THR 160 HB -0.01 -0.09 0.09 -0.04 4.32 4.27 1nq6A1 THR 160 HG23 -0.01 0.08 0.07 -0.04 1.22 1.31 1nq6A1 VAL 161 H -0.04 0.39 -0.39 -0.55 8.24 7.64 1nq6A1 VAL 161 HA -0.04 0.06 0.55 -0.75 4.13 3.95 1nq6A1 VAL 161 HB -0.10 0.06 0.09 -0.04 2.12 2.13 1nq6A1 VAL 161 HG13 -0.08 -0.02 -0.12 -0.04 0.97 0.72 1nq6A1 VAL 161 HG23 -0.08 0.06 -0.04 -0.04 0.95 0.84 1nq6A1 ASP 162 H -0.02 0.50 -0.03 -0.55 8.40 8.31 1nq6A1 ASP 162 HA 0.02 0.10 0.87 -0.75 4.63 4.87 1nq6A1 ASP 162 HB2 0.05 0.07 -0.18 -0.04 2.71 2.61 1nq6A1 ASP 162 HB3 0.09 0.02 0.13 -0.04 2.70 2.90 1nq6A1 ALA 163 H 0.01 0.18 0.05 -0.55 8.40 8.09 1nq6A1 ALA 163 HA 0.02 0.18 0.43 -0.75 4.34 4.22 1nq6A1 ALA 163 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1nq6A1 ASP 164 H 0.03 -0.06 -0.33 -0.55 8.40 7.49 1nq6A1 ASP 164 HA 0.01 0.16 0.53 -0.75 4.63 4.59 1nq6A1 ASP 164 HB2 0.02 -0.10 0.03 -0.04 2.71 2.63 1nq6A1 ASP 164 HB3 0.01 0.06 0.04 -0.04 2.70 2.76 1nq6A1 ALA 165 H 0.07 0.12 -0.23 -0.55 8.40 7.81 1nq6A1 ALA 165 HA -0.01 0.30 0.62 -0.75 4.34 4.49 1nq6A1 ALA 165 HB3 0.23 -0.04 -0.11 -0.04 1.41 1.45 1nq6A1 LYS 166 H -0.09 0.67 0.34 -0.55 8.42 8.78 1nq6A1 LYS 166 HA 0.04 0.12 0.68 -0.75 4.32 4.40 1nq6A1 LYS 166 HB2 -0.04 -0.09 0.15 -0.04 1.87 1.85 1nq6A1 LYS 166 HB3 0.05 -0.06 -0.08 -0.04 1.79 1.65 1nq6A1 LYS 166 HG2 -0.12 0.10 0.04 -0.04 1.46 1.44 1nq6A1 LYS 166 HG3 -0.24 -0.00 0.03 -0.04 1.46 1.20 1nq6A1 LYS 166 HD2 0.04 -0.05 -0.03 -0.04 1.69 1.61 1nq6A1 LYS 166 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 1nq6A1 LYS 166 HE2 -0.02 0.05 -0.00 -0.04 2.99 2.97 1nq6A1 LYS 166 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.94 1nq6A1 LEU 167 H 0.14 0.20 0.15 -0.55 8.37 8.31 1nq6A1 LEU 167 HA 0.21 0.08 0.87 -0.75 4.35 4.75 1nq6A1 LEU 167 HB2 0.33 -0.03 0.24 -0.04 1.64 2.14 1nq6A1 LEU 167 HB3 0.25 -0.05 0.08 -0.04 1.64 1.88 1nq6A1 LEU 167 HG 0.13 0.15 -0.05 -0.04 1.64 1.83 1nq6A1 LEU 167 HD13 0.12 0.04 0.02 -0.04 0.93 1.07 1nq6A1 LEU 167 HD23 0.10 -0.00 -0.23 -0.04 0.89 0.71 1nq6A1 CYS 168 H 0.21 0.72 0.40 -0.55 8.50 9.28 1nq6A1 CYS 168 HA 0.26 0.37 0.94 -0.75 4.58 5.39 1nq6A1 CYS 168 HB2 0.12 0.02 -0.02 -0.04 2.97 3.05 1nq6A1 CYS 168 HB3 0.09 -0.07 -0.27 -0.04 2.97 2.68 1nq6A1 TYR 169 H 0.33 0.58 0.38 -0.55 8.29 9.03 1nq6A1 TYR 169 HA 0.30 0.13 0.96 -0.75 4.56 5.20 1nq6A1 TYR 169 HB2 0.25 0.03 0.13 -0.04 3.06 3.42 1nq6A1 TYR 169 HB3 0.06 0.06 0.22 -0.04 2.98 3.27 1nq6A1 TYR 169 HD2 0.10 0.01 -0.07 -0.04 7.15 7.15 1nq6A1 TYR 169 HE2 0.09 -0.05 -0.17 -0.04 6.85 6.68 1nq6A1 ASN 170 H -0.63 0.62 0.33 -0.55 8.53 8.30 1nq6A1 ASN 170 HA -0.33 0.28 1.04 -0.75 4.76 5.00 1nq6A1 ASN 170 HB2 -0.13 0.03 -0.17 -0.04 2.88 2.57 1nq6A1 ASN 170 HB3 -0.23 -0.03 0.05 -0.04 2.79 2.54 1nq6A1 ASN 170 HD21 -0.27 -0.01 -0.21 -0.04 7.03 6.50 1nq6A1 ASN 170 HD22 -0.18 -0.02 -0.17 -0.04 7.74 7.33 1nq6A1 ASP 171 H -0.28 0.55 0.27 -0.55 8.40 8.39 1nq6A1 ASP 171 HA -0.06 -0.00 0.61 -0.75 4.63 4.43 1nq6A1 ASP 171 HB2 -0.07 0.04 -0.34 -0.04 2.71 2.30 1nq6A1 ASP 171 HB3 -0.05 0.06 -0.08 -0.04 2.70 2.59 1nq6A1 TYR 172 H -0.10 0.22 0.17 -0.55 8.29 8.04 1nq6A1 TYR 172 HA -0.02 -0.00 0.95 -0.75 4.56 4.73 1nq6A1 TYR 172 HB2 0.09 -0.05 0.15 -0.04 3.06 3.21 1nq6A1 TYR 172 HB3 0.07 0.04 0.01 -0.04 2.98 3.07 1nq6A1 TYR 172 HD2 0.10 -0.04 -0.05 -0.04 7.15 7.11 1nq6A1 TYR 172 HE2 0.18 0.03 -0.02 -0.04 6.85 7.00 1nq6A1 ASN 173 H 0.19 0.13 0.17 -0.55 8.53 8.47 1nq6A1 ASN 173 HA 0.11 0.05 0.36 -0.75 4.76 4.54 1nq6A1 ASN 173 HB2 -0.13 0.15 -0.07 -0.04 2.88 2.79 1nq6A1 ASN 173 HB3 0.04 -0.02 0.29 -0.04 2.79 3.06 1nq6A1 ASN 173 HD21 0.26 0.05 0.02 -0.04 7.03 7.31 1nq6A1 ASN 173 HD22 0.22 -0.02 0.02 -0.04 7.74 7.92 1nq6A1 THR 174 H 0.09 -0.01 -0.36 -0.55 8.28 7.46 1nq6A1 THR 174 HA 0.10 0.13 0.75 -0.75 4.39 4.61 1nq6A1 THR 174 HB 0.09 0.09 0.09 -0.04 4.32 4.54 1nq6A1 THR 174 HG23 -0.03 0.04 -0.33 -0.04 1.22 0.86 1nq6A1 ASP 175 H 0.18 -0.01 -0.16 -0.55 8.40 7.86 1nq6A1 ASP 175 HA 0.34 0.18 0.32 -0.75 4.63 4.71 1nq6A1 ASP 175 HB2 0.32 0.02 0.05 -0.04 2.71 3.05 1nq6A1 ASP 175 HB3 0.48 0.09 0.02 -0.04 2.70 3.25 1nq6A1 GLY 176 H 0.18 -0.03 -0.12 -0.55 8.43 7.91 1nq6A1 GLY 176 HA2 0.14 0.23 0.65 -0.51 4.01 4.52 1nq6A1 GLY 176 HA3 0.11 -0.01 0.17 -0.51 4.01 3.77 1nq6A1 GLN 177 H 0.05 0.13 0.02 -0.55 8.47 8.12 1nq6A1 GLN 177 HA 0.07 0.12 0.67 -0.75 4.36 4.46 1nq6A1 GLN 177 HB2 -0.01 0.07 0.04 -0.04 2.15 2.20 1nq6A1 GLN 177 HB3 -0.00 -0.04 0.13 -0.04 2.02 2.07 1nq6A1 GLN 177 HG2 -0.03 -0.03 -0.28 -0.04 2.40 2.02 1nq6A1 GLN 177 HG3 -0.06 0.01 -0.07 -0.04 2.39 2.24 1nq6A1 GLN 177 HE21 -0.11 0.04 -0.06 -0.04 6.97 6.80 1nq6A1 GLN 177 HE22 -0.08 -0.03 -0.10 -0.04 7.69 7.44 1nq6A1 ASN 178 H 0.05 0.21 0.16 -0.55 8.53 8.40 1nq6A1 ASN 178 HA 0.02 0.21 0.54 -0.75 4.76 4.77 1nq6A1 ASN 178 HB2 0.03 -0.07 0.13 -0.04 2.88 2.93 1nq6A1 ASN 178 HB3 0.04 0.12 -0.21 -0.04 2.79 2.70 1nq6A1 ASN 178 HD21 0.09 0.07 -0.14 -0.04 7.03 7.00 1nq6A1 ASN 178 HD22 0.08 -0.01 -0.20 -0.04 7.74 7.56 1nq6A1 ALA 179 H 0.01 0.20 0.12 -0.55 8.40 8.19 1nq6A1 ALA 179 HA -0.01 0.12 0.30 -0.75 4.34 4.00 1nq6A1 ALA 179 HB3 0.01 0.07 0.04 -0.04 1.41 1.48 1nq6A1 LYS 180 H 0.01 0.08 -0.11 -0.55 8.42 7.84 1nq6A1 LYS 180 HA -0.06 0.11 0.49 -0.75 4.32 4.11 1nq6A1 LYS 180 HB2 0.00 0.01 0.15 -0.04 1.87 1.99 1nq6A1 LYS 180 HB3 -0.00 0.08 0.11 -0.04 1.79 1.94 1nq6A1 LYS 180 HG2 -0.04 -0.09 -0.17 -0.04 1.46 1.12 1nq6A1 LYS 180 HG3 0.02 0.17 -0.06 -0.04 1.46 1.56 1nq6A1 LYS 180 HD2 -0.07 -0.13 0.02 -0.04 1.69 1.47 1nq6A1 LYS 180 HD3 -0.11 0.12 -0.10 -0.04 1.68 1.54 1nq6A1 LYS 180 HE2 -0.09 -0.14 -0.10 -0.04 2.99 2.62 1nq6A1 LYS 180 HE3 -0.03 0.18 -0.44 -0.04 2.99 2.66 1nq6A1 SER 181 H 0.04 0.08 -0.07 -0.55 8.46 7.96 1nq6A1 SER 181 HA 0.08 0.05 0.46 -0.75 4.49 4.33 1nq6A1 SER 181 HB2 0.34 0.10 0.06 -0.04 3.95 4.40 1nq6A1 SER 181 HB3 0.16 -0.07 0.13 -0.04 3.93 4.10 1nq6A1 ASN 182 H 0.01 0.55 -0.24 -0.55 8.53 8.29 1nq6A1 ASN 182 HA -0.01 0.04 0.49 -0.75 4.76 4.53 1nq6A1 ASN 182 HB2 -0.03 0.09 0.10 -0.04 2.88 3.01 1nq6A1 ASN 182 HB3 -0.03 0.00 -0.04 -0.04 2.79 2.68 1nq6A1 ASN 182 HD21 -0.04 -0.02 -0.17 -0.04 7.03 6.75 1nq6A1 ASN 182 HD22 -0.03 -0.00 -0.15 -0.04 7.74 7.52 1nq6A1 ALA 183 H -0.14 0.42 -0.15 -0.55 8.40 7.98 1nq6A1 ALA 183 HA -0.15 0.05 0.53 -0.75 4.34 4.02 1nq6A1 ALA 183 HB3 -0.39 0.03 0.15 -0.04 1.41 1.16 1nq6A1 VAL 184 H -0.37 0.40 -0.13 -0.55 8.24 7.59 1nq6A1 VAL 184 HA -0.47 -0.00 0.45 -0.75 4.13 3.35 1nq6A1 VAL 184 HB 0.09 0.12 0.12 -0.04 2.12 2.41 1nq6A1 VAL 184 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.84 1nq6A1 VAL 184 HG23 -0.22 0.03 -0.04 -0.04 0.95 0.68 1nq6A1 TYR 185 H 0.16 0.60 -0.16 -0.55 8.29 8.33 1nq6A1 TYR 185 HA -0.34 0.03 0.37 -0.75 4.56 3.87 1nq6A1 TYR 185 HB2 -0.41 0.04 0.08 -0.04 3.06 2.74 1nq6A1 TYR 185 HB3 -0.19 0.07 0.18 -0.04 2.98 3.00 1nq6A1 TYR 185 HD2 -0.84 -0.00 -0.15 -0.04 7.15 6.12 1nq6A1 TYR 185 HE2 -0.24 0.11 -0.16 -0.04 6.85 6.53 1nq6A1 GLU 186 H -0.01 0.63 -0.09 -0.55 8.60 8.58 1nq6A1 GLU 186 HA -0.11 0.02 0.41 -0.75 4.29 3.85 1nq6A1 GLU 186 HB2 -0.01 0.02 0.13 -0.04 2.09 2.19 1nq6A1 GLU 186 HB3 -0.07 0.11 0.17 -0.04 1.99 2.15 1nq6A1 GLU 186 HG2 -0.07 -0.02 -0.20 -0.04 2.34 2.01 1nq6A1 GLU 186 HG3 -0.03 -0.02 0.03 -0.04 2.34 2.28 1nq6A1 MET 187 H -0.21 0.45 -0.26 -0.55 8.47 7.91 1nq6A1 MET 187 HA -0.31 -0.01 0.39 -0.75 4.52 3.84 1nq6A1 MET 187 HB2 -0.14 0.01 0.11 -0.04 2.15 2.09 1nq6A1 MET 187 HB3 -0.35 0.13 0.17 -0.04 2.03 1.95 1nq6A1 MET 187 HG2 -1.44 0.02 -0.27 -0.04 2.63 0.91 1nq6A1 MET 187 HG3 -0.73 -0.04 0.01 -0.04 2.56 1.75 1nq6A1 MET 187 HE3 -0.77 0.00 -0.04 -0.04 2.10 1.25 1nq6A1 VAL 188 H -0.30 0.64 -0.05 -0.55 8.24 7.97 1nq6A1 VAL 188 HA -0.34 -0.02 0.39 -0.75 4.13 3.41 1nq6A1 VAL 188 HB -0.14 0.06 0.10 -0.04 2.12 2.09 1nq6A1 VAL 188 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.80 1nq6A1 VAL 188 HG23 -0.06 0.03 0.00 -0.04 0.95 0.88 1nq6A1 LYS 189 H -0.40 0.67 -0.07 -0.55 8.42 8.06 1nq6A1 LYS 189 HA -0.24 0.09 0.47 -0.75 4.32 3.88 1nq6A1 LYS 189 HB2 -0.67 0.02 0.10 -0.04 1.87 1.27 1nq6A1 LYS 189 HB3 -0.31 0.05 0.15 -0.04 1.79 1.64 1nq6A1 LYS 189 HG2 -0.13 -0.03 -0.16 -0.04 1.46 1.10 1nq6A1 LYS 189 HG3 -0.17 0.03 0.04 -0.04 1.46 1.31 1nq6A1 LYS 189 HD2 -0.24 0.01 -0.02 -0.04 1.69 1.41 1nq6A1 LYS 189 HD3 -0.11 -0.05 -0.03 -0.04 1.68 1.46 1nq6A1 LYS 189 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1nq6A1 LYS 189 HE3 -0.05 0.04 -0.01 -0.04 2.99 2.93 1nq6A1 ASP 190 H -0.17 0.53 -0.15 -0.55 8.40 8.06 1nq6A1 ASP 190 HA -0.03 -0.00 0.45 -0.75 4.63 4.30 1nq6A1 ASP 190 HB2 -0.05 -0.02 0.12 -0.04 2.71 2.71 1nq6A1 ASP 190 HB3 -0.11 0.14 0.22 -0.04 2.70 2.91 1nq6A1 PHE 191 H -0.01 0.64 -0.03 -0.55 8.34 8.38 1nq6A1 PHE 191 HA -0.09 -0.08 0.44 -0.75 4.62 4.13 1nq6A1 PHE 191 HB2 -0.16 0.13 0.21 -0.04 3.15 3.29 1nq6A1 PHE 191 HB3 -0.16 0.04 -0.02 -0.04 3.06 2.87 1nq6A1 PHE 191 HD2 -0.26 -0.00 -0.08 -0.04 7.28 6.89 1nq6A1 PHE 191 HE2 -0.25 -0.05 -0.10 -0.04 7.38 6.94 1nq6A1 PHE 191 HZ -0.13 -0.19 -0.09 -0.04 7.32 6.86 1nq6A1 LYS 192 H 0.02 0.68 -0.06 -0.55 8.42 8.51 1nq6A1 LYS 192 HA 0.01 0.06 0.47 -0.75 4.32 4.10 1nq6A1 LYS 192 HB2 -0.05 0.01 0.19 -0.04 1.87 1.98 1nq6A1 LYS 192 HB3 -0.02 0.02 0.11 -0.04 1.79 1.87 1nq6A1 LYS 192 HG2 -0.02 0.04 0.02 -0.04 1.46 1.46 1nq6A1 LYS 192 HG3 -0.02 0.15 -0.10 -0.04 1.46 1.46 1nq6A1 LYS 192 HD2 0.01 -0.08 -0.00 -0.04 1.69 1.58 1nq6A1 LYS 192 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.59 1nq6A1 LYS 192 HE2 0.01 0.17 0.02 -0.04 2.99 3.15 1nq6A1 LYS 192 HE3 0.00 -0.10 0.11 -0.04 2.99 2.96 1nq6A1 GLN 193 H -0.02 0.57 -0.08 -0.55 8.47 8.39 1nq6A1 GLN 193 HA -0.02 0.02 0.50 -0.75 4.36 4.11 1nq6A1 GLN 193 HB2 -0.01 0.09 0.21 -0.04 2.15 2.39 1nq6A1 GLN 193 HB3 -0.01 -0.10 0.04 -0.04 2.02 1.91 1nq6A1 GLN 193 HG2 -0.03 -0.06 0.07 -0.04 2.40 2.34 1nq6A1 GLN 193 HG3 -0.05 0.14 0.09 -0.04 2.39 2.53 1nq6A1 GLN 193 HE21 -0.03 -0.08 -0.03 -0.04 6.97 6.79 1nq6A1 GLN 193 HE22 -0.03 0.01 -0.00 -0.04 7.69 7.62 1nq6A1 ARG 194 H 0.01 0.40 -0.27 -0.55 8.46 8.04 1nq6A1 ARG 194 HA -0.01 0.11 0.68 -0.75 4.34 4.36 1nq6A1 ARG 194 HB2 0.01 0.07 0.11 -0.04 1.90 2.04 1nq6A1 ARG 194 HB3 -0.01 -0.08 0.11 -0.04 1.80 1.77 1nq6A1 ARG 194 HG2 0.00 -0.01 -0.03 -0.04 1.67 1.59 1nq6A1 ARG 194 HG3 0.02 0.08 -0.02 -0.04 1.67 1.70 1nq6A1 ARG 194 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.14 1nq6A1 ARG 194 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.12 1nq6A1 GLY 195 H -0.01 0.35 -0.22 -0.55 8.43 8.00 1nq6A1 GLY 195 HA2 -0.02 0.08 0.30 -0.51 4.01 3.86 1nq6A1 GLY 195 HA3 -0.02 0.00 0.47 -0.51 4.01 3.95 1nq6A1 VAL 196 H -0.07 0.32 -0.09 -0.55 8.24 7.86 1nq6A1 VAL 196 HA -0.15 0.07 0.55 -0.75 4.13 3.84 1nq6A1 VAL 196 HB -0.31 -0.04 0.11 -0.04 2.12 1.84 1nq6A1 VAL 196 HG13 -0.93 -0.03 -0.17 -0.04 0.97 -0.20 1nq6A1 VAL 196 HG23 -0.31 -0.01 -0.00 -0.04 0.95 0.59 1nq6A1 PRO 197 HA -0.00 0.18 0.35 -0.51 4.44 4.45 1nq6A1 PRO 197 HB2 0.07 0.00 0.16 -0.04 2.28 2.47 1nq6A1 PRO 197 HB3 0.01 0.07 0.08 -0.04 2.02 2.15 1nq6A1 PRO 197 HG2 0.06 -0.05 -0.24 -0.04 2.03 1.76 1nq6A1 PRO 197 HG3 0.00 0.03 0.04 -0.04 2.03 2.07 1nq6A1 PRO 197 HD2 -0.12 -0.03 0.09 -0.04 3.68 3.58 1nq6A1 PRO 197 HD3 -0.06 0.24 0.22 -0.04 3.65 4.01 1nq6A1 ILE 198 H -0.04 0.60 0.19 -0.55 8.25 8.45 1nq6A1 ILE 198 HA 0.11 0.10 0.84 -0.75 4.18 4.47 1nq6A1 ILE 198 HB -0.58 -0.08 -0.10 -0.04 1.89 1.09 1nq6A1 ILE 198 HG12 0.02 0.01 -0.15 -0.04 1.49 1.33 1nq6A1 ILE 198 HG13 0.03 0.07 0.14 -0.04 1.21 1.41 1nq6A1 ILE 198 HG23 0.02 0.04 -0.04 -0.04 0.93 0.92 1nq6A1 ILE 198 HD13 -0.18 -0.04 -0.01 -0.04 0.88 0.62 1nq6A1 ASP 199 H 0.17 0.47 0.34 -0.55 8.40 8.83 1nq6A1 ASP 199 HA 0.07 0.31 1.00 -0.75 4.63 5.25 1nq6A1 ASP 199 HB2 0.10 -0.14 0.08 -0.04 2.71 2.71 1nq6A1 ASP 199 HB3 0.07 0.04 0.15 -0.04 2.70 2.92 1nq6A1 CYS 200 H 0.14 0.26 0.24 -0.55 8.50 8.59 1nq6A1 CYS 200 HA 0.11 0.38 0.85 -0.75 4.58 5.18 1nq6A1 CYS 200 HB2 0.12 0.09 -0.14 -0.04 2.97 3.00 1nq6A1 CYS 200 HB3 0.12 0.00 -0.49 -0.04 2.97 2.56 1nq6A1 VAL 201 H 0.11 0.67 0.30 -0.55 8.24 8.77 1nq6A1 VAL 201 HA 0.03 0.14 0.97 -0.75 4.13 4.51 1nq6A1 VAL 201 HB -0.01 0.03 0.11 -0.04 2.12 2.21 1nq6A1 VAL 201 HG13 -0.76 -0.02 -0.12 -0.04 0.97 0.03 1nq6A1 VAL 201 HG23 0.17 -0.00 -0.11 -0.04 0.95 0.96 1nq6A1 GLY 202 H -0.15 0.81 0.31 -0.55 8.43 8.85 1nq6A1 GLY 202 HA2 -0.01 0.26 0.86 -0.51 4.01 4.61 1nq6A1 GLY 202 HA3 -0.11 -0.08 0.25 -0.51 4.01 3.56 1nq6A1 PHE 203 H 0.15 0.84 0.39 -0.55 8.34 9.15 1nq6A1 PHE 203 HA -0.09 0.17 0.92 -0.75 4.62 4.87 1nq6A1 PHE 203 HB2 -0.01 0.07 0.18 -0.04 3.15 3.36 1nq6A1 PHE 203 HB3 0.03 -0.14 0.00 -0.04 3.06 2.91 1nq6A1 PHE 203 HD2 -0.08 -0.02 -0.15 -0.04 7.28 6.99 1nq6A1 PHE 203 HE2 -0.31 0.09 -0.05 -0.04 7.38 7.07 1nq6A1 PHE 203 HZ -1.45 0.03 -0.10 -0.04 7.32 5.76 1nq6A1 GLN 204 H -0.08 0.65 0.25 -0.55 8.47 8.74 1nq6A1 GLN 204 HA -0.31 -0.01 0.32 -0.75 4.36 3.61 1nq6A1 GLN 204 HB2 -0.01 -0.16 0.07 -0.04 2.15 2.01 1nq6A1 GLN 204 HB3 -0.42 0.08 -0.09 -0.04 2.02 1.55 1nq6A1 GLN 204 HG2 -0.34 0.06 -0.16 -0.04 2.40 1.92 1nq6A1 GLN 204 HG3 -0.14 0.06 -0.27 -0.04 2.39 2.00 1nq6A1 GLN 204 HE21 0.06 0.03 -0.12 -0.04 6.97 6.90 1nq6A1 GLN 204 HE22 -0.10 0.00 -0.27 -0.04 7.69 7.28 1nq6A1 SER 205 H -0.17 -0.04 -0.06 -0.55 8.46 7.65 1nq6A1 SER 205 HA -0.77 -0.03 0.23 -0.75 4.49 3.17 1nq6A1 SER 205 HB2 -0.16 0.13 -0.20 -0.04 3.95 3.67 1nq6A1 SER 205 HB3 -0.32 0.04 0.11 -0.04 3.93 3.71 1nq6A1 HIS 206 H -0.27 -0.10 -0.08 -0.55 8.41 7.41 1nq6A1 HIS 206 HA -0.07 0.23 0.86 -0.75 4.63 4.90 1nq6A1 HIS 206 HB2 0.00 -0.14 0.17 -0.04 3.26 3.25 1nq6A1 HIS 206 HB3 0.11 0.03 0.03 -0.04 3.20 3.34 1nq6A1 HIS 206 HD2 -0.09 -0.16 -0.06 -0.04 6.97 6.62 1nq6A1 HIS 206 HE1 -0.88 -0.01 -0.01 -0.04 7.75 6.80 1nq6A1 PHE 207 H 0.00 0.75 0.31 -0.55 8.34 8.85 1nq6A1 PHE 207 HA 0.01 0.27 0.82 -0.75 4.62 4.97 1nq6A1 PHE 207 HB2 -0.11 0.04 0.18 -0.04 3.15 3.22 1nq6A1 PHE 207 HB3 -0.08 -0.04 0.04 -0.04 3.06 2.94 1nq6A1 PHE 207 HD2 -0.15 0.21 -0.14 -0.04 7.28 7.16 1nq6A1 PHE 207 HE2 -0.29 0.00 -0.05 -0.04 7.38 7.00 1nq6A1 PHE 207 HZ -0.82 0.01 -0.03 -0.04 7.32 6.43 1nq6A1 ASN 208 H 0.17 0.57 0.15 -0.55 8.53 8.87 1nq6A1 ASN 208 HA 0.07 0.14 0.50 -0.75 4.76 4.71 1nq6A1 ASN 208 HB2 0.02 -0.10 0.16 -0.04 2.88 2.93 1nq6A1 ASN 208 HB3 0.04 0.15 -0.07 -0.04 2.79 2.87 1nq6A1 ASN 208 HD21 0.02 0.01 -0.08 -0.04 7.03 6.94 1nq6A1 ASN 208 HD22 0.01 0.06 -0.22 -0.04 7.74 7.54 1nq6A1 SER 209 H 0.02 0.17 0.10 -0.55 8.46 8.21 1nq6A1 SER 209 HA 0.02 0.12 0.26 -0.75 4.49 4.13 1nq6A1 SER 209 HB2 0.01 0.06 0.07 -0.04 3.95 4.05 1nq6A1 SER 209 HB3 0.01 0.01 0.11 -0.04 3.93 4.01 1nq6A1 ASN 210 H 0.03 -0.01 -0.24 -0.55 8.53 7.77 1nq6A1 ASN 210 HA 0.03 0.18 0.65 -0.75 4.76 4.87 1nq6A1 ASN 210 HB2 0.03 -0.03 -0.02 -0.04 2.88 2.81 1nq6A1 ASN 210 HB3 0.03 0.03 0.05 -0.04 2.79 2.86 1nq6A1 ASN 210 HD21 0.00 0.03 -0.02 -0.04 7.03 7.01 1nq6A1 ASN 210 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.69 1nq6A1 SER 211 H 0.07 0.04 -0.42 -0.55 8.46 7.60 1nq6A1 SER 211 HA 0.10 0.19 0.77 -0.75 4.49 4.78 1nq6A1 SER 211 HB2 0.12 -0.05 0.23 -0.04 3.95 4.21 1nq6A1 SER 211 HB3 0.14 -0.02 0.16 -0.04 3.93 4.17 1nq6A1 PRO 212 HA 0.00 0.06 0.42 -0.51 4.44 4.42 1nq6A1 PRO 212 HB2 -0.07 0.10 -0.06 -0.04 2.28 2.21 1nq6A1 PRO 212 HB3 -0.02 0.04 0.03 -0.04 2.02 2.03 1nq6A1 PRO 212 HG2 -0.00 -0.03 -0.14 -0.04 2.03 1.82 1nq6A1 PRO 212 HG3 0.00 0.07 -0.03 -0.04 2.03 2.03 1nq6A1 PRO 212 HD2 0.05 0.06 -0.03 -0.04 3.68 3.73 1nq6A1 PRO 212 HD3 0.04 0.20 -0.43 -0.04 3.65 3.42 1nq6A1 VAL 213 H -0.39 0.11 0.09 -0.55 8.24 7.50 1nq6A1 VAL 213 HA -1.07 0.06 0.54 -0.75 4.13 2.91 1nq6A1 VAL 213 HB -0.41 -0.02 0.11 -0.04 2.12 1.76 1nq6A1 VAL 213 HG13 -0.60 0.03 -0.11 -0.04 0.97 0.25 1nq6A1 VAL 213 HG23 -1.12 0.02 0.05 -0.04 0.95 -0.15 1nq6A1 PRO 214 HA -0.02 0.13 0.40 -0.51 4.44 4.43 1nq6A1 PRO 214 HB2 0.07 -0.15 -0.05 -0.04 2.28 2.10 1nq6A1 PRO 214 HB3 0.06 0.09 0.02 -0.04 2.02 2.15 1nq6A1 PRO 214 HG2 0.20 0.03 -0.20 -0.04 2.03 2.02 1nq6A1 PRO 214 HG3 0.18 -0.10 -0.17 -0.04 2.03 1.89 1nq6A1 PRO 214 HD2 -0.27 0.08 0.14 -0.04 3.68 3.59 1nq6A1 PRO 214 HD3 0.06 0.29 0.23 -0.04 3.65 4.19 1nq6A1 SER 215 H 0.00 0.17 0.14 -0.55 8.46 8.22 1nq6A1 SER 215 HA -0.00 0.17 0.39 -0.75 4.49 4.28 1nq6A1 SER 215 HB2 -0.00 0.06 0.10 -0.04 3.95 4.06 1nq6A1 SER 215 HB3 -0.01 0.05 0.12 -0.04 3.93 4.05 1nq6A1 ASP 216 H 0.04 0.02 -0.34 -0.55 8.40 7.58 1nq6A1 ASP 216 HA 0.02 0.24 0.80 -0.75 4.63 4.94 1nq6A1 ASP 216 HB2 0.01 0.02 0.15 -0.04 2.71 2.84 1nq6A1 ASP 216 HB3 0.01 0.07 0.01 -0.04 2.70 2.74 1nq6A1 PHE 217 H 0.16 0.46 -0.41 -0.55 8.34 8.00 1nq6A1 PHE 217 HA -0.03 0.24 0.40 -0.75 4.62 4.48 1nq6A1 PHE 217 HB2 -0.05 0.07 0.06 -0.04 3.15 3.19 1nq6A1 PHE 217 HB3 -0.06 0.01 0.05 -0.04 3.06 3.02 1nq6A1 PHE 217 HD2 -0.01 0.09 -0.02 -0.04 7.28 7.30 1nq6A1 PHE 217 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 1nq6A1 PHE 217 HZ 0.04 -0.00 -0.03 -0.04 7.32 7.28 1nq6A1 GLN 218 H 0.03 0.15 -0.15 -0.55 8.47 7.95 1nq6A1 GLN 218 HA -0.29 0.13 0.33 -0.75 4.36 3.77 1nq6A1 GLN 218 HB2 -0.03 0.02 0.09 -0.04 2.15 2.19 1nq6A1 GLN 218 HB3 -0.03 -0.04 0.05 -0.04 2.02 1.95 1nq6A1 GLN 218 HG2 -0.07 -0.04 -0.16 -0.04 2.40 2.09 1nq6A1 GLN 218 HG3 -0.08 0.20 0.05 -0.04 2.39 2.52 1nq6A1 GLN 218 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.89 1nq6A1 GLN 218 HE22 -0.03 0.01 -0.09 -0.04 7.69 7.54 1nq6A1 ALA 219 H -0.04 0.05 -0.20 -0.55 8.40 7.67 1nq6A1 ALA 219 HA -0.04 0.09 0.40 -0.75 4.34 4.04 1nq6A1 ALA 219 HB3 -0.03 0.01 0.07 -0.04 1.41 1.43 1nq6A1 ASN 220 H -0.05 0.57 -0.20 -0.55 8.53 8.30 1nq6A1 ASN 220 HA 0.03 -0.02 0.44 -0.75 4.76 4.46 1nq6A1 ASN 220 HB2 0.04 -0.20 -0.03 -0.04 2.88 2.65 1nq6A1 ASN 220 HB3 -0.07 0.30 0.11 -0.04 2.79 3.09 1nq6A1 ASN 220 HD21 0.30 0.04 -0.19 -0.04 7.03 7.14 1nq6A1 ASN 220 HD22 -0.01 0.19 -0.22 -0.04 7.74 7.66 1nq6A1 LEU 221 H -0.33 0.57 -0.01 -0.55 8.37 8.05 1nq6A1 LEU 221 HA -0.35 -0.01 0.43 -0.75 4.35 3.67 1nq6A1 LEU 221 HB2 -0.34 0.14 0.11 -0.04 1.64 1.52 1nq6A1 LEU 221 HB3 -0.31 -0.03 0.01 -0.04 1.64 1.27 1nq6A1 LEU 221 HG -1.04 0.21 0.06 -0.04 1.64 0.83 1nq6A1 LEU 221 HD13 -0.71 -0.01 -0.13 -0.04 0.93 0.03 1nq6A1 LEU 221 HD23 -1.11 -0.04 -0.05 -0.04 0.89 -0.34 1nq6A1 GLN 222 H -0.08 0.52 -0.26 -0.55 8.47 8.10 1nq6A1 GLN 222 HA -0.00 -0.01 0.32 -0.75 4.36 3.91 1nq6A1 GLN 222 HB2 -0.04 0.08 0.08 -0.04 2.15 2.23 1nq6A1 GLN 222 HB3 -0.03 0.05 0.14 -0.04 2.02 2.14 1nq6A1 GLN 222 HG2 -0.01 -0.02 -0.01 -0.04 2.40 2.32 1nq6A1 GLN 222 HG3 -0.00 -0.02 -0.10 -0.04 2.39 2.22 1nq6A1 GLN 222 HE21 0.00 -0.04 0.04 -0.04 6.97 6.94 1nq6A1 GLN 222 HE22 0.01 -0.02 0.04 -0.04 7.69 7.68 1nq6A1 ARG 223 H 0.03 0.51 -0.10 -0.55 8.46 8.34 1nq6A1 ARG 223 HA 0.04 0.04 0.40 -0.75 4.34 4.06 1nq6A1 ARG 223 HB2 -0.10 -0.04 0.06 -0.04 1.90 1.77 1nq6A1 ARG 223 HB3 -0.07 0.03 0.11 -0.04 1.80 1.83 1nq6A1 ARG 223 HG2 0.03 0.20 0.15 -0.04 1.67 2.01 1nq6A1 ARG 223 HG3 -0.17 0.02 -0.21 -0.04 1.67 1.26 1nq6A1 ARG 223 HD2 -0.88 -0.02 -0.07 -0.04 3.22 2.22 1nq6A1 ARG 223 HD3 -0.26 -0.04 -0.04 -0.04 3.22 2.84 1nq6A1 PHE 224 H 0.34 0.40 -0.27 -0.55 8.34 8.27 1nq6A1 PHE 224 HA 0.18 0.03 0.54 -0.75 4.62 4.62 1nq6A1 PHE 224 HB2 0.17 0.15 0.12 -0.04 3.15 3.55 1nq6A1 PHE 224 HB3 0.20 0.00 -0.10 -0.04 3.06 3.12 1nq6A1 PHE 224 HD2 0.14 0.20 -0.04 -0.04 7.28 7.55 1nq6A1 PHE 224 HE2 0.11 -0.05 -0.19 -0.04 7.38 7.21 1nq6A1 PHE 224 HZ 0.13 0.05 0.01 -0.04 7.32 7.46 1nq6A1 ALA 225 H 0.18 0.56 -0.01 -0.55 8.40 8.58 1nq6A1 ALA 225 HA 0.11 0.33 0.50 -0.75 4.34 4.52 1nq6A1 ALA 225 HB3 0.05 -0.00 0.10 -0.04 1.41 1.52 1nq6A1 ASP 226 H 0.07 0.45 -0.35 -0.55 8.40 8.02 1nq6A1 ASP 226 HA 0.03 0.02 0.32 -0.75 4.63 4.25 1nq6A1 ASP 226 HB2 0.04 0.10 0.10 -0.04 2.71 2.91 1nq6A1 ASP 226 HB3 0.02 -0.06 0.08 -0.04 2.70 2.70 1nq6A1 LEU 227 H 0.03 0.40 -0.49 -0.55 8.37 7.76 1nq6A1 LEU 227 HA -0.05 0.05 0.65 -0.75 4.35 4.25 1nq6A1 LEU 227 HB2 -0.04 0.16 0.02 -0.04 1.64 1.74 1nq6A1 LEU 227 HB3 -0.12 -0.05 0.03 -0.04 1.64 1.47 1nq6A1 LEU 227 HG -0.16 0.22 0.09 -0.04 1.64 1.75 1nq6A1 LEU 227 HD13 -0.68 -0.05 -0.05 -0.04 0.93 0.12 1nq6A1 LEU 227 HD23 -0.35 -0.03 0.00 -0.04 0.89 0.48 1nq6A1 GLY 228 H 0.03 0.46 -0.25 -0.55 8.43 8.13 1nq6A1 GLY 228 HA2 0.03 0.00 0.28 -0.51 4.01 3.80 1nq6A1 GLY 228 HA3 0.01 0.08 0.66 -0.51 4.01 4.26 1nq6A1 VAL 229 H 0.07 0.23 0.11 -0.55 8.24 8.10 1nq6A1 VAL 229 HA 0.06 0.24 0.75 -0.75 4.13 4.43 1nq6A1 VAL 229 HB 0.10 -0.03 -0.29 -0.04 2.12 1.87 1nq6A1 VAL 229 HG13 0.05 0.01 -0.36 -0.04 0.97 0.64 1nq6A1 VAL 229 HG23 0.17 -0.01 -0.27 -0.04 0.95 0.79 1nq6A1 ASP 230 H 0.08 0.57 0.34 -0.55 8.40 8.84 1nq6A1 ASP 230 HA 0.08 0.19 0.88 -0.75 4.63 5.02 1nq6A1 ASP 230 HB2 0.10 -0.08 0.13 -0.04 2.71 2.82 1nq6A1 ASP 230 HB3 0.10 0.00 0.09 -0.04 2.70 2.86 1nq6A1 VAL 231 H 0.08 0.74 0.35 -0.55 8.24 8.86 1nq6A1 VAL 231 HA 0.18 0.21 0.98 -0.75 4.13 4.74 1nq6A1 VAL 231 HB 0.20 -0.05 0.07 -0.04 2.12 2.30 1nq6A1 VAL 231 HG13 0.23 0.03 -0.14 -0.04 0.97 1.04 1nq6A1 VAL 231 HG23 -0.03 -0.02 -0.08 -0.04 0.95 0.78 1nq6A1 GLN 232 H 0.18 0.56 0.31 -0.55 8.47 8.98 1nq6A1 GLN 232 HA 0.04 0.23 0.94 -0.75 4.36 4.81 1nq6A1 GLN 232 HB2 0.11 -0.11 -0.11 -0.04 2.15 2.00 1nq6A1 GLN 232 HB3 0.15 0.03 -0.22 -0.04 2.02 1.95 1nq6A1 GLN 232 HG2 0.20 0.06 -0.19 -0.04 2.40 2.43 1nq6A1 GLN 232 HG3 0.15 -0.02 -0.56 -0.04 2.39 1.92 1nq6A1 GLN 232 HE21 0.24 -0.01 -0.22 -0.04 6.97 6.94 1nq6A1 GLN 232 HE22 0.29 0.09 -0.20 -0.04 7.69 7.83 1nq6A1 ILE 233 H -0.01 0.69 0.29 -0.55 8.25 8.67 1nq6A1 ILE 233 HA 0.11 0.16 0.94 -0.75 4.18 4.63 1nq6A1 ILE 233 HB -0.01 -0.02 0.29 -0.04 1.89 2.11 1nq6A1 ILE 233 HG12 0.01 0.10 0.03 -0.04 1.49 1.59 1nq6A1 ILE 233 HG13 0.14 0.02 0.00 -0.04 1.21 1.34 1nq6A1 ILE 233 HG23 0.08 -0.02 -0.04 -0.04 0.93 0.90 1nq6A1 ILE 233 HD13 0.10 -0.01 -0.10 -0.04 0.88 0.83 1nq6A1 THR 234 H -0.04 0.50 0.08 -0.55 8.28 8.27 1nq6A1 THR 234 HA 0.01 0.18 0.31 -0.75 4.39 4.13 1nq6A1 THR 234 HB -0.14 0.01 -0.19 -0.04 4.32 3.96 1nq6A1 THR 234 HG23 -0.00 0.03 -0.29 -0.04 1.22 0.92 1nq6A1 GLU 235 H -0.23 0.24 0.11 -0.55 8.60 8.17 1nq6A1 GLU 235 HA 0.01 0.15 0.65 -0.75 4.29 4.35 1nq6A1 GLU 235 HB2 -0.96 -0.09 0.04 -0.04 2.09 1.04 1nq6A1 GLU 235 HB3 -1.42 -0.04 0.05 -0.04 1.99 0.53 1nq6A1 GLU 235 HG2 -1.30 0.21 -0.39 -0.04 2.34 0.82 1nq6A1 GLU 235 HG3 -0.60 -0.15 -0.46 -0.04 2.34 1.10 1nq6A1 LEU 236 H -0.01 0.57 0.06 -0.55 8.37 8.45 1nq6A1 LEU 236 HA -0.13 0.28 0.38 -0.75 4.35 4.13 1nq6A1 LEU 236 HB2 0.03 -0.04 0.05 -0.04 1.64 1.65 1nq6A1 LEU 236 HB3 0.13 -0.01 0.04 -0.04 1.64 1.75 1nq6A1 LEU 236 HG 0.18 -0.05 -0.28 -0.04 1.64 1.45 1nq6A1 LEU 236 HD13 0.05 0.04 0.02 -0.04 0.93 1.01 1nq6A1 LEU 236 HD23 0.25 -0.01 -0.10 -0.04 0.89 0.99 1nq6A1 ASP 237 H 0.03 0.45 0.50 -0.55 8.40 8.83 1nq6A1 ASP 237 HA 0.31 0.14 0.25 -0.75 4.63 4.58 1nq6A1 ASP 237 HB2 0.34 -0.04 0.04 -0.04 2.71 3.01 1nq6A1 ASP 237 HB3 0.40 0.01 0.15 -0.04 2.70 3.22 1nq6A1 ILE 238 H 0.22 0.63 0.19 -0.55 8.25 8.74 1nq6A1 ILE 238 HA 0.12 0.22 0.98 -0.75 4.18 4.75 1nq6A1 ILE 238 HB -0.18 0.01 0.05 -0.04 1.89 1.73 1nq6A1 ILE 238 HG12 0.06 0.04 -0.17 -0.04 1.49 1.38 1nq6A1 ILE 238 HG13 -0.43 -0.09 -0.48 -0.04 1.21 0.17 1nq6A1 ILE 238 HG23 -0.05 0.01 -0.15 -0.04 0.93 0.70 1nq6A1 ILE 238 HD13 -0.80 -0.01 -0.23 -0.04 0.88 -0.20 1nq6A1 GLU 239 H 0.10 0.43 0.23 -0.55 8.60 8.81 1nq6A1 GLU 239 HA 0.09 0.24 0.40 -0.75 4.29 4.27 1nq6A1 GLU 239 HB2 0.05 -0.17 0.21 -0.04 2.09 2.14 1nq6A1 GLU 239 HB3 0.03 -0.00 0.13 -0.04 1.99 2.11 1nq6A1 GLU 239 HG2 0.05 0.02 0.04 -0.04 2.34 2.40 1nq6A1 GLU 239 HG3 0.06 0.14 0.10 -0.04 2.34 2.60 1nq6A1 GLY 240 H 0.06 0.64 0.28 -0.55 8.43 8.86 1nq6A1 GLY 240 HA2 0.03 -0.05 0.28 -0.51 4.01 3.76 1nq6A1 GLY 240 HA3 0.04 0.12 0.90 -0.51 4.01 4.56 1nq6A1 SER 241 H 0.03 0.19 0.22 -0.55 8.46 8.35 1nq6A1 SER 241 HA 0.04 0.21 0.71 -0.75 4.49 4.70 1nq6A1 SER 241 HB2 0.02 -0.04 0.15 -0.04 3.95 4.04 1nq6A1 SER 241 HB3 0.02 0.12 -0.21 -0.04 3.93 3.83 1nq6A1 GLY 242 H 0.02 0.17 0.18 -0.55 8.43 8.25 1nq6A1 GLY 242 HA2 0.01 0.10 0.38 -0.51 4.01 3.99 1nq6A1 GLY 242 HA3 0.01 0.06 0.33 -0.51 4.01 3.90 1nq6A1 SER 243 H 0.01 0.20 0.21 -0.55 8.46 8.33 1nq6A1 SER 243 HA 0.01 0.07 0.30 -0.75 4.49 4.12 1nq6A1 SER 243 HB2 0.00 0.08 0.07 -0.04 3.95 4.06 1nq6A1 SER 243 HB3 0.00 0.04 0.14 -0.04 3.93 4.07 1nq6A1 ALA 244 H 0.01 0.14 -0.07 -0.55 8.40 7.94 1nq6A1 ALA 244 HA 0.00 0.10 0.43 -0.75 4.34 4.12 1nq6A1 ALA 244 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1nq6A1 GLN 245 H 0.04 0.34 -0.29 -0.55 8.47 8.01 1nq6A1 GLN 245 HA 0.06 0.11 0.37 -0.75 4.36 4.15 1nq6A1 GLN 245 HB2 0.08 -0.06 -0.27 -0.04 2.15 1.86 1nq6A1 GLN 245 HB3 0.09 -0.02 -0.26 -0.04 2.02 1.79 1nq6A1 GLN 245 HG2 0.31 -0.10 -0.33 -0.04 2.40 2.24 1nq6A1 GLN 245 HG3 0.22 0.13 -0.17 -0.04 2.39 2.53 1nq6A1 GLN 245 HE21 0.15 0.44 0.25 -0.04 6.97 7.77 1nq6A1 GLN 245 HE22 0.20 0.52 0.01 -0.04 7.69 8.38 1nq6A1 ALA 246 H 0.06 0.51 -0.23 -0.55 8.40 8.19 1nq6A1 ALA 246 HA 0.11 0.00 0.31 -0.75 4.34 4.01 1nq6A1 ALA 246 HB3 0.02 -0.01 -0.11 -0.04 1.41 1.27 1nq6A1 ALA 247 H 0.03 0.65 -0.15 -0.55 8.40 8.38 1nq6A1 ALA 247 HA 0.02 0.03 0.42 -0.75 4.34 4.06 1nq6A1 ALA 247 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1nq6A1 ASN 248 H 0.01 0.43 -0.30 -0.55 8.53 8.13 1nq6A1 ASN 248 HA -0.11 0.01 0.51 -0.75 4.76 4.42 1nq6A1 ASN 248 HB2 -0.06 0.15 0.16 -0.04 2.88 3.09 1nq6A1 ASN 248 HB3 -0.21 -0.07 -0.02 -0.04 2.79 2.45 1nq6A1 ASN 248 HD21 -0.06 -0.08 -0.05 -0.04 7.03 6.81 1nq6A1 ASN 248 HD22 -0.03 0.03 -0.10 -0.04 7.74 7.59 1nq6A1 TYR 249 H 0.15 0.56 -0.12 -0.55 8.29 8.32 1nq6A1 TYR 249 HA 0.04 -0.01 0.43 -0.75 4.56 4.26 1nq6A1 TYR 249 HB2 0.02 0.10 0.14 -0.04 3.06 3.28 1nq6A1 TYR 249 HB3 0.04 0.00 -0.08 -0.04 2.98 2.90 1nq6A1 TYR 249 HD2 0.10 0.05 -0.09 -0.04 7.15 7.17 1nq6A1 TYR 249 HE2 0.15 0.06 -0.13 -0.04 6.85 6.89 1nq6A1 THR 250 H 0.09 0.49 -0.20 -0.55 8.28 8.11 1nq6A1 THR 250 HA 0.06 0.08 0.37 -0.75 4.39 4.14 1nq6A1 THR 250 HB 0.02 0.12 0.15 -0.04 4.32 4.56 1nq6A1 THR 250 HG23 0.01 0.00 -0.10 -0.04 1.22 1.09 1nq6A1 LYS 251 H -0.01 0.51 -0.18 -0.55 8.42 8.18 1nq6A1 LYS 251 HA 0.00 0.01 0.37 -0.75 4.32 3.95 1nq6A1 LYS 251 HB2 -0.12 0.20 0.20 -0.04 1.87 2.11 1nq6A1 LYS 251 HB3 -0.09 -0.08 -0.04 -0.04 1.79 1.54 1nq6A1 LYS 251 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.38 1nq6A1 LYS 251 HG3 -0.04 0.16 0.07 -0.04 1.46 1.60 1nq6A1 LYS 251 HD2 -0.15 -0.03 0.00 -0.04 1.69 1.47 1nq6A1 LYS 251 HD3 -0.08 -0.02 -0.04 -0.04 1.68 1.50 1nq6A1 LYS 251 HE2 -0.05 -0.02 -0.04 -0.04 2.99 2.84 1nq6A1 LYS 251 HE3 -0.06 0.04 -0.14 -0.04 2.99 2.79 1nq6A1 VAL 252 H -0.03 0.39 -0.29 -0.55 8.24 7.77 1nq6A1 VAL 252 HA 0.19 -0.02 0.37 -0.75 4.13 3.91 1nq6A1 VAL 252 HB 0.03 0.11 0.13 -0.04 2.12 2.35 1nq6A1 VAL 252 HG13 0.21 -0.01 -0.13 -0.04 0.97 0.99 1nq6A1 VAL 252 HG23 -0.35 0.01 0.01 -0.04 0.95 0.58 1nq6A1 VAL 253 H 0.12 0.61 -0.04 -0.55 8.24 8.39 1nq6A1 VAL 253 HA 0.13 -0.00 0.40 -0.75 4.13 3.91 1nq6A1 VAL 253 HB 0.09 0.06 0.09 -0.04 2.12 2.32 1nq6A1 VAL 253 HG13 0.09 0.04 -0.19 -0.04 0.97 0.87 1nq6A1 VAL 253 HG23 0.24 0.02 0.01 -0.04 0.95 1.18 1nq6A1 ASN 254 H 0.06 0.66 -0.10 -0.55 8.53 8.60 1nq6A1 ASN 254 HA 0.03 0.09 0.35 -0.75 4.76 4.47 1nq6A1 ASN 254 HB2 0.03 0.07 0.12 -0.04 2.88 3.07 1nq6A1 ASN 254 HB3 0.02 -0.07 -0.04 -0.04 2.79 2.66 1nq6A1 ASN 254 HD21 0.01 -0.04 -0.05 -0.04 7.03 6.91 1nq6A1 ASN 254 HD22 0.01 -0.08 -0.07 -0.04 7.74 7.56 1nq6A1 ALA 255 H 0.09 0.48 -0.24 -0.55 8.40 8.18 1nq6A1 ALA 255 HA -0.00 -0.02 0.36 -0.75 4.34 3.92 1nq6A1 ALA 255 HB3 0.09 -0.01 0.06 -0.04 1.41 1.51 1nq6A1 CYS 256 H 0.06 0.50 -0.10 -0.55 8.50 8.41 1nq6A1 CYS 256 HA -0.08 -0.05 0.46 -0.75 4.58 4.15 1nq6A1 CYS 256 HB2 0.02 -0.10 0.08 -0.04 2.97 2.93 1nq6A1 CYS 256 HB3 0.03 0.11 0.13 -0.04 2.97 3.19 1nq6A1 LEU 257 H 0.02 0.59 -0.10 -0.55 8.37 8.34 1nq6A1 LEU 257 HA -0.00 0.14 0.29 -0.75 4.35 4.03 1nq6A1 LEU 257 HB2 0.02 0.09 0.09 -0.04 1.64 1.81 1nq6A1 LEU 257 HB3 0.01 -0.04 0.04 -0.04 1.64 1.61 1nq6A1 LEU 257 HG 0.01 0.06 0.03 -0.04 1.64 1.70 1nq6A1 LEU 257 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 1nq6A1 LEU 257 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.85 1nq6A1 ALA 258 H -0.01 0.30 -0.51 -0.55 8.40 7.63 1nq6A1 ALA 258 HA -0.01 0.09 0.73 -0.75 4.34 4.40 1nq6A1 ALA 258 HB3 -0.01 -0.04 0.09 -0.04 1.41 1.41 1nq6A1 VAL 259 H -0.03 0.61 -0.23 -0.55 8.24 8.03 1nq6A1 VAL 259 HA -0.03 0.05 0.92 -0.75 4.13 4.32 1nq6A1 VAL 259 HB -0.07 0.10 0.22 -0.04 2.12 2.33 1nq6A1 VAL 259 HG13 -0.03 -0.08 -0.14 -0.04 0.97 0.67 1nq6A1 VAL 259 HG23 -0.10 0.03 -0.06 -0.04 0.95 0.78 1nq6A1 THR 260 H -0.00 0.12 0.11 -0.55 8.28 7.95 1nq6A1 THR 260 HA 0.00 0.21 0.18 -0.75 4.39 4.02 1nq6A1 THR 260 HB 0.01 0.05 0.08 -0.04 4.32 4.41 1nq6A1 THR 260 HG23 0.00 0.01 0.04 -0.04 1.22 1.23 1nq6A1 ARG 261 H 0.01 -0.04 -0.29 -0.55 8.46 7.59 1nq6A1 ARG 261 HA 0.03 0.30 0.91 -0.75 4.34 4.83 1nq6A1 ARG 261 HB2 0.04 -0.06 0.13 -0.04 1.90 1.97 1nq6A1 ARG 261 HB3 0.05 -0.02 0.28 -0.04 1.80 2.07 1nq6A1 ARG 261 HG2 0.03 0.09 -0.09 -0.04 1.67 1.66 1nq6A1 ARG 261 HG3 0.03 -0.10 -0.14 -0.04 1.67 1.41 1nq6A1 ARG 261 HD2 0.03 -0.04 -0.07 -0.04 3.22 3.11 1nq6A1 ARG 261 HD3 0.04 0.11 -0.01 -0.04 3.22 3.32 1nq6A1 CYS 262 H -0.01 0.53 -0.22 -0.55 8.50 8.24 1nq6A1 CYS 262 HA -0.01 0.21 0.99 -0.75 4.58 5.02 1nq6A1 CYS 262 HB2 -0.07 -0.16 0.17 -0.04 2.97 2.87 1nq6A1 CYS 262 HB3 -0.05 0.46 0.33 -0.04 2.97 3.68 1nq6A1 THR 263 H 0.01 0.38 0.25 -0.55 8.28 8.36 1nq6A1 THR 263 HA -0.01 0.31 0.42 -0.75 4.39 4.35 1nq6A1 THR 263 HB 0.15 -0.00 0.12 -0.04 4.32 4.54 1nq6A1 THR 263 HG23 0.08 0.06 -0.03 -0.04 1.22 1.29 1nq6A1 GLY 264 H -0.21 0.15 -0.00 -0.55 8.43 7.82 1nq6A1 GLY 264 HA2 -0.61 0.22 0.45 -0.51 4.01 3.56 1nq6A1 GLY 264 HA3 -2.08 0.00 0.42 -0.51 4.01 1.84 1nq6A1 ILE 265 H -0.55 0.62 0.27 -0.55 8.25 8.04 1nq6A1 ILE 265 HA -0.18 0.20 0.96 -0.75 4.18 4.40 1nq6A1 ILE 265 HB -0.81 0.02 0.09 -0.04 1.89 1.15 1nq6A1 ILE 265 HG12 -0.06 -0.03 -0.07 -0.04 1.49 1.29 1nq6A1 ILE 265 HG13 -0.15 -0.00 -0.37 -0.04 1.21 0.64 1nq6A1 ILE 265 HG23 -0.19 -0.04 -0.19 -0.04 0.93 0.47 1nq6A1 ILE 265 HD13 0.11 0.01 -0.08 -0.04 0.88 0.88 1nq6A1 THR 266 H -0.06 0.67 0.16 -0.55 8.28 8.49 1nq6A1 THR 266 HA -0.05 0.17 0.70 -0.75 4.39 4.45 1nq6A1 THR 266 HB 0.07 0.08 -0.01 -0.04 4.32 4.41 1nq6A1 THR 266 HG23 0.08 -0.04 -0.50 -0.04 1.22 0.73 1nq6A1 VAL 267 H 0.08 0.59 0.19 -0.55 8.24 8.56 1nq6A1 VAL 267 HA 0.21 0.23 0.86 -0.75 4.13 4.67 1nq6A1 VAL 267 HB 0.32 -0.00 0.07 -0.04 2.12 2.47 1nq6A1 VAL 267 HG13 0.43 -0.01 -0.07 -0.04 0.97 1.29 1nq6A1 VAL 267 HG23 0.35 0.03 0.09 -0.04 0.95 1.38 1nq6A1 TRP 268 H 0.38 0.65 -0.09 -0.55 7.97 8.36 1nq6A1 TRP 268 HA -0.07 0.05 0.37 -0.75 4.62 4.22 1nq6A1 TRP 268 HB2 0.01 0.19 -0.22 -0.04 3.23 3.17 1nq6A1 TRP 268 HB3 0.12 -0.08 0.07 -0.04 3.23 3.30 1nq6A1 TRP 268 HD1 -0.95 -0.11 0.01 -0.04 7.22 6.13 1nq6A1 TRP 268 HE1 -0.83 -0.02 -0.03 -0.04 10.20 9.28 1nq6A1 TRP 268 HE3 -0.17 0.07 -0.18 -0.04 7.59 7.27 1nq6A1 TRP 268 HZ2 -0.31 0.07 -0.02 -0.04 7.44 7.15 1nq6A1 TRP 268 HZ3 -0.32 0.09 -0.14 -0.04 7.13 6.71 1nq6A1 TRP 268 HH2 -0.70 0.08 -0.14 -0.04 7.19 6.38 1nq6A1 GLY 269 H -0.09 0.44 -0.00 -0.55 8.43 8.22 1nq6A1 GLY 269 HA2 -0.17 0.15 0.31 -0.51 4.01 3.79 1nq6A1 GLY 269 HA3 -0.01 0.10 0.67 -0.51 4.01 4.27 1nq6A1 VAL 270 H 0.04 0.10 0.13 -0.55 8.24 7.96 1nq6A1 VAL 270 HA 0.03 0.17 0.54 -0.75 4.13 4.12 1nq6A1 VAL 270 HB -0.13 -0.09 0.14 -0.04 2.12 2.00 1nq6A1 VAL 270 HG13 -0.13 0.02 -0.11 -0.04 0.97 0.72 1nq6A1 VAL 270 HG23 -0.40 0.06 0.01 -0.04 0.95 0.58 1nq6A1 THR 271 H 0.13 0.09 0.01 -0.55 8.28 7.95 1nq6A1 THR 271 HA 0.08 0.28 0.87 -0.75 4.39 4.87 1nq6A1 THR 271 HB -0.29 0.12 -0.21 -0.04 4.32 3.90 1nq6A1 THR 271 HG23 -0.08 -0.05 -0.03 -0.04 1.22 1.02 1nq6A1 ASP 272 H 0.01 0.78 0.16 -0.55 8.40 8.81 1nq6A1 ASP 272 HA 0.07 0.02 0.39 -0.75 4.63 4.37 1nq6A1 ASP 272 HB2 -0.03 -0.13 0.09 -0.04 2.71 2.60 1nq6A1 ASP 272 HB3 -0.00 0.07 -0.02 -0.04 2.70 2.71 1nq6A1 LYS 273 H -0.21 0.09 -0.41 -0.55 8.42 7.33 1nq6A1 LYS 273 HA -0.16 0.05 0.35 -0.75 4.32 3.80 1nq6A1 LYS 273 HB2 -0.54 -0.07 0.02 -0.04 1.87 1.24 1nq6A1 LYS 273 HB3 -1.10 0.05 -0.12 -0.04 1.79 0.58 1nq6A1 LYS 273 HG2 -0.26 -0.02 0.11 -0.04 1.46 1.26 1nq6A1 LYS 273 HG3 -0.35 0.16 0.20 -0.04 1.46 1.42 1nq6A1 LYS 273 HD2 -0.75 -0.01 -0.04 -0.04 1.69 0.84 1nq6A1 LYS 273 HD3 -0.22 0.01 0.03 -0.04 1.68 1.47 1nq6A1 LYS 273 HE2 -0.39 0.14 0.04 -0.04 2.99 2.75 1nq6A1 LYS 273 HE3 -0.76 -0.07 -0.03 -0.04 2.99 2.09 1nq6A1 TYR 274 H -0.03 0.31 -0.37 -0.55 8.29 7.65 1nq6A1 TYR 274 HA 0.03 0.24 0.78 -0.75 4.56 4.85 1nq6A1 TYR 274 HB2 0.02 -0.05 0.03 -0.04 3.06 3.02 1nq6A1 TYR 274 HB3 0.03 -0.02 0.11 -0.04 2.98 3.06 1nq6A1 TYR 274 HD2 -0.08 0.06 -0.08 -0.04 7.15 7.00 1nq6A1 TYR 274 HE2 -0.21 0.02 -0.03 -0.04 6.85 6.59 1nq6A1 SER 275 H 0.13 0.33 -0.19 -0.55 8.46 8.18 1nq6A1 SER 275 HA 0.25 0.11 0.47 -0.75 4.49 4.56 1nq6A1 SER 275 HB2 0.20 0.02 -0.02 -0.04 3.95 4.11 1nq6A1 SER 275 HB3 0.15 0.12 0.01 -0.04 3.93 4.18 1nq6A1 TRP 276 H 0.63 0.23 0.16 -0.55 7.97 8.44 1nq6A1 TRP 276 HA 0.10 0.14 0.53 -0.75 4.62 4.64 1nq6A1 TRP 276 HB2 0.13 0.01 0.12 -0.04 3.23 3.45 1nq6A1 TRP 276 HB3 0.19 0.04 0.12 -0.04 3.23 3.54 1nq6A1 TRP 276 HD1 0.27 -0.12 0.03 -0.04 7.22 7.36 1nq6A1 TRP 276 HE1 0.14 0.04 -0.06 -0.04 10.20 10.28 1nq6A1 TRP 276 HE3 0.09 0.01 -0.01 -0.04 7.59 7.64 1nq6A1 TRP 276 HZ2 -1.34 -0.01 -0.05 -0.04 7.44 6.00 1nq6A1 TRP 276 HZ3 -0.05 -0.01 -0.03 -0.04 7.13 7.01 1nq6A1 TRP 276 HH2 -0.46 -0.04 -0.04 -0.04 7.19 6.61 1nq6A1 ARG 277 H 0.25 0.05 -0.47 -0.55 8.46 7.74 1nq6A1 ARG 277 HA -0.20 0.21 0.68 -0.75 4.34 4.27 1nq6A1 ARG 277 HB2 -0.02 0.02 0.03 -0.04 1.90 1.89 1nq6A1 ARG 277 HB3 -0.14 -0.06 0.12 -0.04 1.80 1.68 1nq6A1 ARG 277 HG2 -1.72 -0.02 -0.38 -0.04 1.67 -0.50 1nq6A1 ARG 277 HG3 -0.51 0.03 -0.09 -0.04 1.67 1.06 1nq6A1 ARG 277 HD2 -0.37 -0.05 -0.02 -0.04 3.22 2.75 1nq6A1 ARG 277 HD3 -0.52 0.09 0.05 -0.04 3.22 2.80 1nq6A1 SER 278 H 0.05 0.37 -0.23 -0.55 8.46 8.10 1nq6A1 SER 278 HA 0.07 0.02 0.22 -0.75 4.49 4.05 1nq6A1 SER 278 HB2 0.04 0.01 0.07 -0.04 3.95 4.03 1nq6A1 SER 278 HB3 0.08 0.25 0.09 -0.04 3.93 4.31 1nq6A1 GLY 279 H -0.01 0.11 -0.24 -0.55 8.43 7.75 1nq6A1 GLY 279 HA2 0.01 0.10 0.45 -0.51 4.01 4.06 1nq6A1 GLY 279 HA3 -0.01 0.03 0.27 -0.51 4.01 3.80 1nq6A1 GLY 280 H 0.00 0.37 -0.33 -0.55 8.43 7.92 1nq6A1 GLY 280 HA2 0.02 0.11 0.73 -0.51 4.01 4.36 1nq6A1 GLY 280 HA3 0.02 -0.04 0.32 -0.51 4.01 3.80 1nq6A1 THR 281 H 0.04 0.40 -0.34 -0.55 8.28 7.83 1nq6A1 THR 281 HA 0.06 -0.03 0.36 -0.75 4.39 4.02 1nq6A1 THR 281 HB 0.04 -0.11 0.18 -0.04 4.32 4.39 1nq6A1 THR 281 HG23 0.02 0.00 0.01 -0.04 1.22 1.21 1nq6A1 PRO 282 HA 0.18 0.48 0.27 -0.51 4.44 4.86 1nq6A1 PRO 282 HB2 0.24 -0.16 -0.09 -0.04 2.28 2.23 1nq6A1 PRO 282 HB3 0.15 0.02 -0.31 -0.04 2.02 1.84 1nq6A1 PRO 282 HG2 0.27 0.01 -0.17 -0.04 2.03 2.10 1nq6A1 PRO 282 HG3 0.18 0.01 -0.13 -0.04 2.03 2.04 1nq6A1 PRO 282 HD2 0.15 0.00 -0.02 -0.04 3.68 3.77 1nq6A1 PRO 282 HD3 0.11 0.16 -0.11 -0.04 3.65 3.77 1nq6A1 LEU 283 H 0.15 0.04 -0.30 -0.55 8.37 7.72 1nq6A1 LEU 283 HA 0.29 0.27 0.73 -0.75 4.35 4.89 1nq6A1 LEU 283 HB2 0.16 -0.08 -0.20 -0.04 1.64 1.48 1nq6A1 LEU 283 HB3 0.22 -0.04 -0.07 -0.04 1.64 1.71 1nq6A1 LEU 283 HG 0.25 -0.12 -0.40 -0.04 1.64 1.33 1nq6A1 LEU 283 HD13 0.17 0.02 -0.53 -0.04 0.93 0.55 1nq6A1 LEU 283 HD23 0.30 0.11 -0.28 -0.04 0.89 0.97 1nq6A1 LEU 284 H 0.19 0.23 0.06 -0.55 8.37 8.31 1nq6A1 LEU 284 HA -0.15 0.08 0.55 -0.75 4.35 4.07 1nq6A1 LEU 284 HB2 0.19 0.11 0.04 -0.04 1.64 1.94 1nq6A1 LEU 284 HB3 -0.12 -0.06 0.07 -0.04 1.64 1.48 1nq6A1 LEU 284 HG 0.09 -0.01 -0.04 -0.04 1.64 1.64 1nq6A1 LEU 284 HD13 0.13 0.03 -0.04 -0.04 0.93 1.01 1nq6A1 LEU 284 HD23 -0.72 0.02 -0.32 -0.04 0.89 -0.17 1nq6A1 PHE 285 H 0.22 0.12 0.01 -0.55 8.34 8.13 1nq6A1 PHE 285 HA -0.03 0.31 0.89 -0.75 4.62 5.03 1nq6A1 PHE 285 HB2 0.04 0.23 0.20 -0.04 3.15 3.57 1nq6A1 PHE 285 HB3 -0.03 -0.09 -0.07 -0.04 3.06 2.84 1nq6A1 PHE 285 HD2 0.06 0.01 -0.40 -0.04 7.28 6.90 1nq6A1 PHE 285 HE2 -0.16 0.02 -0.06 -0.04 7.38 7.13 1nq6A1 PHE 285 HZ -0.42 0.03 -0.04 -0.04 7.32 6.85 1nq6A1 ASP 286 H 0.03 0.57 0.17 -0.55 8.40 8.63 1nq6A1 ASP 286 HA -0.02 0.14 0.60 -0.75 4.63 4.59 1nq6A1 ASP 286 HB2 -0.03 -0.06 0.21 -0.04 2.71 2.79 1nq6A1 ASP 286 HB3 -0.02 0.13 0.09 -0.04 2.70 2.86 1nq6A1 GLY 287 H -0.08 0.25 0.16 -0.55 8.43 8.20 1nq6A1 GLY 287 HA2 -0.29 -0.07 0.38 -0.51 4.01 3.53 1nq6A1 GLY 287 HA3 -0.14 0.14 0.34 -0.51 4.01 3.84 1nq6A1 ASP 288 H -0.09 -0.01 -0.35 -0.55 8.40 7.41 1nq6A1 ASP 288 HA -0.00 0.26 0.83 -0.75 4.63 4.97 1nq6A1 ASP 288 HB2 0.01 -0.05 0.00 -0.04 2.71 2.63 1nq6A1 ASP 288 HB3 0.04 0.08 0.14 -0.04 2.70 2.92 1nq6A1 TYR 289 H -0.30 0.40 -0.33 -0.55 8.29 7.51 1nq6A1 TYR 289 HA 0.06 0.04 0.19 -0.75 4.56 4.10 1nq6A1 TYR 289 HB2 -0.05 0.20 -0.02 -0.04 3.06 3.16 1nq6A1 TYR 289 HB3 -0.17 0.03 0.13 -0.04 2.98 2.94 1nq6A1 TYR 289 HD2 -0.12 0.06 -0.28 -0.04 7.15 6.77 1nq6A1 TYR 289 HE2 -0.02 -0.01 -0.10 -0.04 6.85 6.69 1nq6A1 ASN 290 H 0.08 -0.15 -0.30 -0.55 8.53 7.61 1nq6A1 ASN 290 HA 0.11 0.24 0.85 -0.75 4.76 5.21 1nq6A1 ASN 290 HB2 0.02 -0.16 0.02 -0.04 2.88 2.72 1nq6A1 ASN 290 HB3 0.01 0.13 0.02 -0.04 2.79 2.90 1nq6A1 ASN 290 HD21 0.03 0.07 -0.05 -0.04 7.03 7.04 1nq6A1 ASN 290 HD22 0.02 -0.13 -0.06 -0.04 7.74 7.53 1nq6A1 LYS 291 H -0.04 0.17 0.16 -0.55 8.42 8.16 1nq6A1 LYS 291 HA -0.77 0.11 0.57 -0.75 4.32 3.48 1nq6A1 LYS 291 HB2 -0.19 -0.02 0.13 -0.04 1.87 1.74 1nq6A1 LYS 291 HB3 -0.38 0.04 0.02 -0.04 1.79 1.43 1nq6A1 LYS 291 HG2 -1.35 0.03 0.04 -0.04 1.46 0.14 1nq6A1 LYS 291 HG3 -0.19 -0.00 0.11 -0.04 1.46 1.33 1nq6A1 LYS 291 HD2 -0.15 -0.02 0.04 -0.04 1.69 1.52 1nq6A1 LYS 291 HD3 -0.24 0.00 -0.01 -0.04 1.68 1.40 1nq6A1 LYS 291 HE2 -0.30 0.02 -0.01 -0.04 2.99 2.66 1nq6A1 LYS 291 HE3 -0.24 0.01 0.02 -0.04 2.99 2.74 1nq6A1 LYS 292 H -0.30 0.48 0.39 -0.55 8.42 8.44 1nq6A1 LYS 292 HA -0.07 0.21 0.79 -0.75 4.32 4.50 1nq6A1 LYS 292 HB2 -0.11 0.02 0.12 -0.04 1.87 1.87 1nq6A1 LYS 292 HB3 -0.04 -0.07 0.16 -0.04 1.79 1.80 1nq6A1 LYS 292 HG2 -0.04 -0.02 -0.04 -0.04 1.46 1.32 1nq6A1 LYS 292 HG3 -0.09 0.05 -0.11 -0.04 1.46 1.26 1nq6A1 LYS 292 HD2 -0.00 -0.14 -0.54 -0.04 1.69 0.97 1nq6A1 LYS 292 HD3 -0.03 0.11 -0.50 -0.04 1.68 1.22 1nq6A1 LYS 292 HE2 0.01 -0.12 0.02 -0.04 2.99 2.86 1nq6A1 LYS 292 HE3 0.01 -0.08 0.00 -0.04 2.99 2.88 1nq6A1 PRO 293 HA -0.02 0.13 0.51 -0.51 4.44 4.55 1nq6A1 PRO 293 HB2 0.00 0.02 -0.02 -0.04 2.28 2.24 1nq6A1 PRO 293 HB3 -0.00 0.07 0.03 -0.04 2.02 2.07 1nq6A1 PRO 293 HG2 -0.00 -0.05 0.12 -0.04 2.03 2.06 1nq6A1 PRO 293 HG3 -0.01 0.12 0.09 -0.04 2.03 2.20 1nq6A1 PRO 293 HD2 -0.02 0.06 0.26 -0.04 3.68 3.94 1nq6A1 PRO 293 HD3 -0.03 0.22 0.21 -0.04 3.65 4.02 1nq6A1 ALA 294 H -0.04 0.11 -0.26 -0.55 8.40 7.67 1nq6A1 ALA 294 HA -0.04 0.05 0.35 -0.75 4.34 3.95 1nq6A1 ALA 294 HB3 -0.20 0.03 -0.08 -0.04 1.41 1.12 1nq6A1 TYR 295 H -0.09 0.14 -0.16 -0.55 8.29 7.63 1nq6A1 TYR 295 HA -0.32 0.05 0.42 -0.75 4.56 3.96 1nq6A1 TYR 295 HB2 -0.58 0.11 0.24 -0.04 3.06 2.79 1nq6A1 TYR 295 HB3 -0.34 0.11 0.20 -0.04 2.98 2.92 1nq6A1 TYR 295 HD2 -0.36 -0.01 -0.15 -0.04 7.15 6.59 1nq6A1 TYR 295 HE2 -0.10 0.03 -0.03 -0.04 6.85 6.70 1nq6A1 ASP 296 H 0.01 0.35 -0.16 -0.55 8.40 8.05 1nq6A1 ASP 296 HA -0.03 0.05 0.33 -0.75 4.63 4.23 1nq6A1 ASP 296 HB2 -0.02 0.09 0.13 -0.04 2.71 2.87 1nq6A1 ASP 296 HB3 -0.02 0.01 -0.01 -0.04 2.70 2.65 1nq6A1 ALA 297 H -0.08 0.39 -0.24 -0.55 8.40 7.93 1nq6A1 ALA 297 HA -0.05 0.04 0.38 -0.75 4.34 3.96 1nq6A1 ALA 297 HB3 -0.00 -0.00 0.05 -0.04 1.41 1.41 1nq6A1 VAL 298 H -0.19 0.47 -0.12 -0.55 8.24 7.85 1nq6A1 VAL 298 HA -0.04 0.03 0.35 -0.75 4.13 3.71 1nq6A1 VAL 298 HB -0.42 0.06 0.17 -0.04 2.12 1.88 1nq6A1 VAL 298 HG13 -0.38 -0.00 -0.16 -0.04 0.97 0.39 1nq6A1 VAL 298 HG23 -0.08 0.01 -0.03 -0.04 0.95 0.82 1nq6A1 LEU 299 H -0.44 0.56 -0.08 -0.55 8.37 7.85 1nq6A1 LEU 299 HA -0.30 0.03 0.33 -0.75 4.35 3.66 1nq6A1 LEU 299 HB2 -0.67 -0.07 0.07 -0.04 1.64 0.94 1nq6A1 LEU 299 HB3 -0.28 0.04 0.11 -0.04 1.64 1.46 1nq6A1 LEU 299 HG -0.12 0.08 -0.20 -0.04 1.64 1.36 1nq6A1 LEU 299 HD13 -0.16 -0.01 -0.02 -0.04 0.93 0.70 1nq6A1 LEU 299 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.77 1nq6A1 ALA 300 H -0.13 0.49 -0.14 -0.55 8.40 8.07 1nq6A1 ALA 300 HA -0.06 0.04 0.44 -0.75 4.34 4.00 1nq6A1 ALA 300 HB3 -0.04 -0.03 0.08 -0.04 1.41 1.37 1nq6A1 ALA 301 H -0.06 0.31 -0.42 -0.55 8.40 7.68 1nq6A1 ALA 301 HA -0.01 0.03 0.55 -0.75 4.34 4.16 1nq6A1 ALA 301 HB3 0.01 -0.04 0.05 -0.04 1.41 1.39 1nq6A1 LEU 302 H -0.06 0.29 -0.26 -0.55 8.37 7.79 1nq6A1 LEU 302 HA 0.01 0.09 0.27 -0.75 4.35 3.97 1nq6A1 LEU 302 HB2 -0.09 0.08 0.06 -0.04 1.64 1.65 1nq6A1 LEU 302 HB3 -0.03 0.03 -0.17 -0.04 1.64 1.43 1nq6A1 LEU 302 HG -0.04 0.09 -0.06 -0.04 1.64 1.58 1nq6A1 LEU 302 HD13 -0.25 -0.04 -0.06 -0.04 0.93 0.55 1nq6A1 LEU 302 HD23 0.13 -0.01 -0.10 -0.04 0.89 0.87