============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 9 1.000 36.423 2.858 9.387 -99.200 -91.000 TYR 10 0.840 29.459 7.471 7.457 -99.200 -91.000 TYR 15 0.840 26.950 15.925 10.661 -99.200 -91.000 PHE 22 1.000 29.448 9.449 13.181 -99.200 -91.000 TRP 35 1.040 45.736 -1.916 20.701 -99.200 -91.000 TRP6 35 1.020 44.761 -3.214 19.015 -99.200 -91.000 HIS 41 0.900 50.142 -4.376 14.252 -99.200 -91.000 TYR 43 0.840 43.197 2.345 11.656 -99.200 -91.000 HIS 59 0.900 47.222 2.686 1.132 -99.200 -91.000 HIS 64 0.900 50.208 -7.426 6.327 -99.200 -91.000 PHE 71 1.000 25.383 1.994 8.661 -99.200 -91.000 HIS 72 0.900 32.099 5.575 2.006 -99.200 -91.000 TYR 75 0.840 30.273 -2.390 -2.477 -99.200 -91.000 HIS 99 0.900 30.853 -5.003 2.933 -99.200 -91.000 PHE 138 1.000 6.888 12.838 17.261 -99.200 -91.000 TYR 142 0.840 8.864 17.370 13.941 -99.200 -91.000 TRP 150 1.040 -3.301 23.771 19.545 -99.200 -91.000 TRP6 150 1.020 -1.432 23.445 20.939 -99.200 -91.000 TYR 157 0.840 -7.937 11.603 11.320 -99.200 -91.000 TYR 160 0.840 -7.136 4.421 17.679 -99.200 -91.000 PHE 186 1.000 5.197 0.325 26.259 -99.200 -91.000 TYR 192 0.840 6.312 -16.269 19.896 -99.200 -91.000 HIS 193 0.900 4.797 -17.807 11.812 -99.200 -91.000 PHE 210 1.000 4.724 -20.702 17.396 -99.200 -91.000 PHE 238 1.000 3.748 -8.488 5.483 -99.200 -91.000 HIS 274 0.900 -6.586 -3.068 4.247 -99.200 -91.000 TYR 278 0.840 6.500 0.370 5.712 -99.200 -91.000 TRP 283 1.040 14.630 3.565 3.450 -99.200 -91.000 TRP6 283 1.020 13.092 5.218 2.818 -99.200 -91.000 HIS 292 0.900 11.779 3.945 -1.654 -99.200 -91.000 TRP 294 1.040 7.747 2.313 0.510 -99.200 -91.000 TRP6 294 1.020 8.844 0.536 1.587 -99.200 -91.000 TYR 296 0.840 9.255 12.329 -1.673 -99.200 -91.000 HIS 305 0.900 20.013 0.058 7.566 -99.200 -91.000 TYR 317 0.840 27.973 -2.028 14.862 -99.200 -91.000 TYR 328 0.840 45.540 -10.536 11.468 -99.200 -91.000 PHE 329 1.000 47.091 -6.861 15.083 -99.200 -91.000 PHE 334 1.000 38.979 -13.166 14.209 -99.200 -91.000 TYR 339 0.840 36.493 -17.260 12.929 -99.200 -91.000 TYR 350 0.840 27.371 -16.050 6.116 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3naqA1 ASP 28 HA -0.06 -0.14 0.22 -0.75 4.63 3.90 3naqA1 ASP 28 HB2 -0.05 -0.00 0.05 -0.04 2.71 2.67 3naqA1 ASP 28 HB3 -0.07 0.08 -0.13 -0.04 2.70 2.54 3naqA1 SER 29 H -0.07 0.01 0.09 -0.55 8.46 7.95 3naqA1 SER 29 HA -0.12 0.09 0.41 -0.75 4.49 4.13 3naqA1 SER 29 HB2 -0.12 0.07 0.12 -0.04 3.95 3.97 3naqA1 SER 29 HB3 -0.04 -0.10 0.14 -0.04 3.93 3.89 3naqA1 LYS 30 H 0.54 0.15 0.23 -0.55 8.42 8.78 3naqA1 LYS 30 HA -0.26 0.23 0.95 -0.75 4.32 4.49 3naqA1 LYS 30 HB2 -0.05 -0.07 -0.01 -0.04 1.87 1.70 3naqA1 LYS 30 HB3 0.13 -0.06 -0.04 -0.04 1.79 1.78 3naqA1 LYS 30 HG2 -0.06 0.25 -0.15 -0.04 1.46 1.46 3naqA1 LYS 30 HG3 0.28 -0.04 -0.07 -0.04 1.46 1.59 3naqA1 LYS 30 HD2 -0.33 -0.08 -0.02 -0.04 1.69 1.23 3naqA1 LYS 30 HD3 -0.59 0.12 -0.16 -0.04 1.68 1.00 3naqA1 LYS 30 HE2 -0.12 0.15 -0.11 -0.04 2.99 2.86 3naqA1 LYS 30 HE3 -0.17 -0.03 -0.06 -0.04 2.99 2.69 3naqA1 LYS 31 H 0.89 0.23 0.22 -0.55 8.42 9.20 3naqA1 LYS 31 HA 0.17 0.18 1.00 -0.75 4.32 4.91 3naqA1 LYS 31 HB2 0.17 0.05 0.03 -0.04 1.87 2.09 3naqA1 LYS 31 HB3 0.17 0.02 0.24 -0.04 1.79 2.19 3naqA1 LYS 31 HG2 0.08 -0.09 -0.25 -0.04 1.46 1.16 3naqA1 LYS 31 HG3 0.08 0.01 -0.08 -0.04 1.46 1.43 3naqA1 LYS 31 HD2 0.10 0.03 -0.09 -0.04 1.69 1.69 3naqA1 LYS 31 HD3 0.07 0.04 -0.30 -0.04 1.68 1.46 3naqA1 LYS 31 HE2 0.10 -0.04 -0.11 -0.04 2.99 2.90 3naqA1 LYS 31 HE3 0.06 -0.03 -0.11 -0.04 2.99 2.87 3naqA1 ILE 32 H 0.17 0.88 0.40 -0.55 8.25 9.14 3naqA1 ILE 32 HA 0.13 0.12 0.90 -0.75 4.18 4.59 3naqA1 ILE 32 HB 0.23 -0.01 0.14 -0.04 1.89 2.21 3naqA1 ILE 32 HG12 0.12 0.12 -0.16 -0.04 1.49 1.53 3naqA1 ILE 32 HG13 0.11 -0.02 -0.10 -0.04 1.21 1.15 3naqA1 ILE 32 HG23 0.13 -0.02 -0.20 -0.04 0.93 0.80 3naqA1 ILE 32 HD13 0.20 0.01 -0.25 -0.04 0.88 0.80 3naqA1 VAL 33 H 0.08 0.75 0.40 -0.55 8.24 8.92 3naqA1 VAL 33 HA -0.00 0.32 1.14 -0.75 4.13 4.83 3naqA1 VAL 33 HB 0.01 0.01 0.19 -0.04 2.12 2.28 3naqA1 VAL 33 HG13 -0.05 -0.02 -0.14 -0.04 0.97 0.73 3naqA1 VAL 33 HG23 -0.03 -0.01 -0.17 -0.04 0.95 0.70 3naqA1 GLY 34 H -0.07 0.68 0.41 -0.55 8.43 8.90 3naqA1 GLY 34 HA2 -0.18 0.26 1.13 -0.51 4.01 4.71 3naqA1 GLY 34 HA3 0.02 -0.04 0.33 -0.51 4.01 3.81 3naqA1 VAL 35 H -0.65 0.76 0.36 -0.55 8.24 8.16 3naqA1 VAL 35 HA -0.22 0.35 1.15 -0.75 4.13 4.66 3naqA1 VAL 35 HB -0.22 -0.04 0.22 -0.04 2.12 2.04 3naqA1 VAL 35 HG13 -0.00 0.02 -0.20 -0.04 0.97 0.75 3naqA1 VAL 35 HG23 -0.08 -0.02 -0.19 -0.04 0.95 0.63 3naqA1 PHE 36 H -0.00 0.52 0.27 -0.55 8.34 8.57 3naqA1 PHE 36 HA -0.01 0.12 0.75 -0.75 4.62 4.72 3naqA1 PHE 36 HB2 -0.11 -0.08 -0.40 -0.04 3.15 2.51 3naqA1 PHE 36 HB3 -0.22 0.02 -0.26 -0.04 3.06 2.56 3naqA1 PHE 36 HD2 -0.05 -0.01 -0.26 -0.04 7.28 6.92 3naqA1 PHE 36 HE2 0.03 0.02 -0.20 -0.04 7.38 7.19 3naqA1 PHE 36 HZ 0.13 0.05 -0.21 -0.04 7.32 7.24 3naqA1 TYR 37 H -0.23 0.15 0.09 -0.55 8.29 7.75 3naqA1 TYR 37 HA -0.62 0.16 0.86 -0.75 4.56 4.21 3naqA1 TYR 37 HB2 -0.21 0.05 0.17 -0.04 3.06 3.03 3naqA1 TYR 37 HB3 -0.41 0.08 0.13 -0.04 2.98 2.74 3naqA1 TYR 37 HD2 0.06 0.03 -0.44 -0.04 7.15 6.76 3naqA1 TYR 37 HE2 0.13 -0.05 -0.06 -0.04 6.85 6.82 3naqA1 LYS 38 H -0.01 0.22 0.22 -0.55 8.42 8.29 3naqA1 LYS 38 HA 0.00 -0.06 0.84 -0.75 4.32 4.35 3naqA1 LYS 38 HB2 0.01 0.08 0.22 -0.04 1.87 2.13 3naqA1 LYS 38 HB3 0.00 -0.05 0.06 -0.04 1.79 1.76 3naqA1 LYS 38 HG2 -0.01 -0.01 0.09 -0.04 1.46 1.50 3naqA1 LYS 38 HG3 0.00 -0.00 0.08 -0.04 1.46 1.50 3naqA1 LYS 38 HD2 0.01 0.02 0.06 -0.04 1.69 1.73 3naqA1 LYS 38 HD3 0.01 0.04 0.07 -0.04 1.68 1.75 3naqA1 LYS 38 HE2 -0.01 -0.10 0.05 -0.04 2.99 2.89 3naqA1 LYS 38 HE3 -0.00 0.05 0.03 -0.04 2.99 3.03 3naqA1 ALA 39 H -0.06 0.05 0.16 -0.55 8.40 8.01 3naqA1 ALA 39 HA 0.14 0.26 0.73 -0.75 4.34 4.71 3naqA1 ALA 39 HB3 -0.36 0.02 -0.02 -0.04 1.41 1.01 3naqA1 ASN 40 H -0.03 -0.02 -0.02 -0.55 8.53 7.91 3naqA1 ASN 40 HA -0.04 0.10 0.31 -0.75 4.76 4.37 3naqA1 ASN 40 HB2 -0.08 0.14 -0.13 -0.04 2.88 2.77 3naqA1 ASN 40 HB3 -0.08 0.04 0.17 -0.04 2.79 2.88 3naqA1 ASN 40 HD21 0.00 0.04 -0.08 -0.04 7.03 6.95 3naqA1 ASN 40 HD22 0.01 0.07 -0.20 -0.04 7.74 7.57 3naqA1 GLU 41 H -0.20 0.21 0.22 -0.55 8.60 8.28 3naqA1 GLU 41 HA -0.09 0.07 0.28 -0.75 4.29 3.79 3naqA1 GLU 41 HB2 -0.13 0.04 0.13 -0.04 2.09 2.09 3naqA1 GLU 41 HB3 -0.15 0.02 0.15 -0.04 1.99 1.97 3naqA1 GLU 41 HG2 -0.72 0.04 -0.11 -0.04 2.34 1.50 3naqA1 GLU 41 HG3 -0.29 0.06 -0.00 -0.04 2.34 2.06 3naqA1 TYR 42 H -0.16 0.49 -0.26 -0.55 8.29 7.81 3naqA1 TYR 42 HA 0.08 0.07 0.35 -0.75 4.56 4.30 3naqA1 TYR 42 HB2 0.10 0.07 0.09 -0.04 3.06 3.27 3naqA1 TYR 42 HB3 0.32 -0.01 0.04 -0.04 2.98 3.30 3naqA1 TYR 42 HD2 0.07 0.05 0.05 -0.04 7.15 7.27 3naqA1 TYR 42 HE2 0.02 0.02 0.00 -0.04 6.85 6.85 3naqA1 ALA 43 H 0.00 0.34 -0.48 -0.55 8.40 7.72 3naqA1 ALA 43 HA -0.04 0.16 0.32 -0.75 4.34 4.02 3naqA1 ALA 43 HB3 -0.13 -0.01 -0.05 -0.04 1.41 1.17 3naqA1 THR 44 H 0.00 0.17 -0.35 -0.55 8.28 7.55 3naqA1 THR 44 HA 0.01 0.14 0.57 -0.75 4.39 4.36 3naqA1 THR 44 HB -0.00 0.02 0.01 -0.04 4.32 4.31 3naqA1 THR 44 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.08 3naqA1 LYS 45 H 0.05 0.52 -0.01 -0.55 8.42 8.42 3naqA1 LYS 45 HA 0.04 0.04 0.43 -0.75 4.32 4.07 3naqA1 LYS 45 HB2 0.15 0.01 0.12 -0.04 1.87 2.10 3naqA1 LYS 45 HB3 0.09 -0.03 0.02 -0.04 1.79 1.84 3naqA1 LYS 45 HG2 0.04 -0.01 0.03 -0.04 1.46 1.48 3naqA1 LYS 45 HG3 0.02 0.01 0.05 -0.04 1.46 1.50 3naqA1 LYS 45 HD2 0.01 -0.06 -0.16 -0.04 1.69 1.43 3naqA1 LYS 45 HD3 0.10 -0.00 -0.03 -0.04 1.68 1.70 3naqA1 LYS 45 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3naqA1 LYS 45 HE3 -0.04 -0.04 -0.01 -0.04 2.99 2.86 3naqA1 ASN 46 H 0.13 0.39 -0.49 -0.55 8.53 8.00 3naqA1 ASN 46 HA 0.06 0.22 0.79 -0.75 4.76 5.08 3naqA1 ASN 46 HB2 0.08 0.05 -0.15 -0.04 2.88 2.82 3naqA1 ASN 46 HB3 0.18 -0.00 0.12 -0.04 2.79 3.05 3naqA1 ASN 46 HD21 -0.03 -0.03 -0.07 -0.04 7.03 6.86 3naqA1 ASN 46 HD22 -0.02 0.02 -0.04 -0.04 7.74 7.66 3naqA1 PRO 47 HA 0.03 0.24 0.48 -0.51 4.44 4.69 3naqA1 PRO 47 HB2 0.02 -0.02 -0.01 -0.04 2.28 2.22 3naqA1 PRO 47 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 3naqA1 PRO 47 HG2 0.02 0.00 0.04 -0.04 2.03 2.04 3naqA1 PRO 47 HG3 0.02 0.12 0.04 -0.04 2.03 2.17 3naqA1 PRO 47 HD2 0.03 0.03 0.10 -0.04 3.68 3.80 3naqA1 PRO 47 HD3 0.04 0.36 -0.31 -0.04 3.65 3.70 3naqA1 ASN 48 H 0.05 0.09 -0.46 -0.55 8.53 7.66 3naqA1 ASN 48 HA 0.02 0.19 0.65 -0.75 4.76 4.87 3naqA1 ASN 48 HB2 0.00 -0.02 -0.04 -0.04 2.88 2.78 3naqA1 ASN 48 HB3 -0.01 -0.03 0.11 -0.04 2.79 2.82 3naqA1 ASN 48 HD21 -0.00 0.04 -0.04 -0.04 7.03 6.99 3naqA1 ASN 48 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.66 3naqA1 PHE 49 H 0.18 0.62 -0.42 -0.55 8.34 8.17 3naqA1 PHE 49 HA -0.05 -0.01 0.61 -0.75 4.62 4.42 3naqA1 PHE 49 HB2 -0.01 0.02 0.08 -0.04 3.15 3.20 3naqA1 PHE 49 HB3 -0.00 0.16 0.16 -0.04 3.06 3.33 3naqA1 PHE 49 HD2 -0.01 -0.02 -0.32 -0.04 7.28 6.90 3naqA1 PHE 49 HE2 -0.02 0.05 -0.12 -0.04 7.38 7.25 3naqA1 PHE 49 HZ 0.27 0.03 -0.07 -0.04 7.32 7.51 3naqA1 LEU 50 H 0.10 0.32 -0.07 -0.55 8.37 8.17 3naqA1 LEU 50 HA -0.03 0.12 0.07 -0.75 4.35 3.74 3naqA1 LEU 50 HB2 -0.00 0.03 -0.06 -0.04 1.64 1.57 3naqA1 LEU 50 HB3 -0.05 -0.14 -0.08 -0.04 1.64 1.34 3naqA1 LEU 50 HG 0.00 0.18 -0.12 -0.04 1.64 1.66 3naqA1 LEU 50 HD13 -0.02 0.05 -0.15 -0.04 0.93 0.76 3naqA1 LEU 50 HD23 -0.00 0.01 -0.21 -0.04 0.89 0.65 3naqA1 GLY 51 H 0.19 0.11 -0.32 -0.55 8.43 7.87 3naqA1 GLY 51 HA2 -0.24 0.13 0.27 -0.51 4.01 3.66 3naqA1 GLY 51 HA3 0.01 0.03 0.31 -0.51 4.01 3.84 3naqA1 CYS 52 H -0.40 0.48 -0.21 -0.55 8.50 7.82 3naqA1 CYS 52 HA -0.36 0.23 0.54 -0.75 4.58 4.23 3naqA1 CYS 52 HB2 -0.28 -0.19 0.17 -0.04 2.97 2.63 3naqA1 CYS 52 HB3 -0.66 0.13 -0.13 -0.04 2.97 2.26 3naqA1 VAL 53 H -0.06 0.66 0.12 -0.55 8.24 8.41 3naqA1 VAL 53 HA 0.09 0.11 0.37 -0.75 4.13 3.95 3naqA1 VAL 53 HB -0.02 -0.17 0.10 -0.04 2.12 1.99 3naqA1 VAL 53 HG13 -0.01 0.03 -0.21 -0.04 0.97 0.74 3naqA1 VAL 53 HG23 0.06 0.02 -0.34 -0.04 0.95 0.65 3naqA1 GLU 54 H -0.13 -0.06 -0.19 -0.55 8.60 7.68 3naqA1 GLU 54 HA -0.05 0.13 0.10 -0.75 4.29 3.72 3naqA1 GLU 54 HB2 -0.12 -0.05 0.04 -0.04 2.09 1.93 3naqA1 GLU 54 HB3 -0.06 0.13 -0.04 -0.04 1.99 1.98 3naqA1 GLU 54 HG2 -0.05 0.09 0.01 -0.04 2.34 2.35 3naqA1 GLU 54 HG3 -0.04 0.08 -0.00 -0.04 2.34 2.34 3naqA1 ASN 55 H -0.16 -0.06 -0.25 -0.55 8.53 7.51 3naqA1 ASN 55 HA -0.04 0.23 0.80 -0.75 4.76 4.99 3naqA1 ASN 55 HB2 -0.11 0.06 0.01 -0.04 2.88 2.80 3naqA1 ASN 55 HB3 -0.04 -0.02 -0.04 -0.04 2.79 2.65 3naqA1 ASN 55 HD21 -0.01 0.31 0.05 -0.04 7.03 7.33 3naqA1 ASN 55 HD22 -0.03 0.34 -0.04 -0.04 7.74 7.96 3naqA1 ALA 56 H -0.24 0.41 -0.00 -0.55 8.40 8.02 3naqA1 ALA 56 HA -0.54 0.09 0.34 -0.75 4.34 3.47 3naqA1 ALA 56 HB3 0.06 0.07 -0.12 -0.04 1.41 1.38 3naqA1 LEU 57 H -0.26 0.61 0.06 -0.55 8.37 8.23 3naqA1 LEU 57 HA -0.08 -0.05 0.23 -0.75 4.35 3.69 3naqA1 LEU 57 HB2 0.09 0.15 -0.00 -0.04 1.64 1.84 3naqA1 LEU 57 HB3 0.03 -0.01 0.14 -0.04 1.64 1.76 3naqA1 LEU 57 HG -0.25 -0.05 -0.35 -0.04 1.64 0.96 3naqA1 LEU 57 HD13 0.25 0.01 -0.12 -0.04 0.93 1.03 3naqA1 LEU 57 HD23 -0.03 0.00 -0.15 -0.04 0.89 0.67 3naqA1 GLY 58 H 0.01 0.61 -0.42 -0.55 8.43 8.08 3naqA1 GLY 58 HA2 0.04 0.06 0.35 -0.51 4.01 3.94 3naqA1 GLY 58 HA3 0.01 0.05 0.45 -0.51 4.01 4.01 3naqA1 ILE 59 H 0.12 0.33 -0.21 -0.55 8.25 7.93 3naqA1 ILE 59 HA 0.17 0.18 0.83 -0.75 4.18 4.61 3naqA1 ILE 59 HB 0.32 -0.05 0.07 -0.04 1.89 2.19 3naqA1 ILE 59 HG12 0.08 0.19 0.02 -0.04 1.49 1.74 3naqA1 ILE 59 HG13 -0.35 -0.02 -0.26 -0.04 1.21 0.53 3naqA1 ILE 59 HG23 0.04 0.06 -0.15 -0.04 0.93 0.83 3naqA1 ILE 59 HD13 -0.00 -0.01 -0.12 -0.04 0.88 0.70 3naqA1 ARG 60 H 0.19 0.17 -0.03 -0.55 8.46 8.23 3naqA1 ARG 60 HA 0.20 0.09 0.34 -0.75 4.34 4.22 3naqA1 ARG 60 HB2 0.35 0.06 0.06 -0.04 1.90 2.34 3naqA1 ARG 60 HB3 0.16 -0.02 0.05 -0.04 1.80 1.94 3naqA1 ARG 60 HG2 0.12 -0.00 -0.33 -0.04 1.67 1.42 3naqA1 ARG 60 HG3 0.26 0.01 0.02 -0.04 1.67 1.91 3naqA1 ARG 60 HD2 0.08 -0.00 -0.04 -0.04 3.22 3.22 3naqA1 ARG 60 HD3 0.08 0.02 -0.02 -0.04 3.22 3.26 3naqA1 ASP 61 H 0.12 0.13 -0.18 -0.55 8.40 7.92 3naqA1 ASP 61 HA 0.07 0.09 0.36 -0.75 4.63 4.40 3naqA1 ASP 61 HB2 0.11 -0.01 0.01 -0.04 2.71 2.79 3naqA1 ASP 61 HB3 0.08 0.05 -0.04 -0.04 2.70 2.75 3naqA1 TRP 62 H 0.29 0.06 -0.36 -0.55 7.97 7.41 3naqA1 TRP 62 HA 0.02 0.07 0.46 -0.75 4.62 4.41 3naqA1 TRP 62 HB2 0.01 -0.01 0.06 -0.04 3.23 3.25 3naqA1 TRP 62 HB3 0.01 0.04 0.11 -0.04 3.23 3.35 3naqA1 TRP 62 HD1 0.03 -0.02 -0.01 -0.04 7.22 7.18 3naqA1 TRP 62 HE1 0.07 0.02 -0.05 -0.04 10.20 10.20 3naqA1 TRP 62 HE3 0.01 0.00 0.00 -0.04 7.59 7.56 3naqA1 TRP 62 HZ2 0.23 0.03 -0.06 -0.04 7.44 7.60 3naqA1 TRP 62 HZ3 0.06 -0.04 -0.05 -0.04 7.13 7.06 3naqA1 TRP 62 HH2 0.19 -0.03 -0.19 -0.04 7.19 7.12 3naqA1 LEU 63 H 0.07 0.64 -0.02 -0.55 8.37 8.52 3naqA1 LEU 63 HA -0.70 0.04 0.37 -0.75 4.35 3.32 3naqA1 LEU 63 HB2 -0.13 0.03 0.07 -0.04 1.64 1.57 3naqA1 LEU 63 HB3 -0.11 -0.00 -0.18 -0.04 1.64 1.31 3naqA1 LEU 63 HG 0.03 0.03 -0.00 -0.04 1.64 1.66 3naqA1 LEU 63 HD13 -0.60 -0.02 -0.16 -0.04 0.93 0.11 3naqA1 LEU 63 HD23 -0.17 0.00 -0.07 -0.04 0.89 0.61 3naqA1 GLU 64 H -0.04 0.56 -0.16 -0.55 8.60 8.42 3naqA1 GLU 64 HA -0.08 0.25 0.49 -0.75 4.29 4.20 3naqA1 GLU 64 HB2 0.01 0.05 0.14 -0.04 2.09 2.24 3naqA1 GLU 64 HB3 -0.02 -0.04 0.06 -0.04 1.99 1.94 3naqA1 GLU 64 HG2 0.04 0.07 0.08 -0.04 2.34 2.49 3naqA1 GLU 64 HG3 0.07 -0.01 0.08 -0.04 2.34 2.44 3naqA1 SER 65 H -0.10 0.52 -0.18 -0.55 8.46 8.16 3naqA1 SER 65 HA -0.07 -0.02 0.45 -0.75 4.49 4.09 3naqA1 SER 65 HB2 -0.02 -0.09 0.09 -0.04 3.95 3.89 3naqA1 SER 65 HB3 0.00 0.06 0.15 -0.04 3.93 4.10 3naqA1 GLN 66 H -0.36 0.36 -0.46 -0.55 8.47 7.46 3naqA1 GLN 66 HA -0.29 0.08 0.66 -0.75 4.36 4.05 3naqA1 GLN 66 HB2 -0.62 0.10 0.14 -0.04 2.15 1.73 3naqA1 GLN 66 HB3 -0.59 -0.02 0.13 -0.04 2.02 1.50 3naqA1 GLN 66 HG2 -0.47 0.02 -0.07 -0.04 2.40 1.84 3naqA1 GLN 66 HG3 -0.80 -0.08 -0.04 -0.04 2.39 1.43 3naqA1 GLN 66 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.91 3naqA1 GLN 66 HE22 0.05 -0.04 -0.08 -0.04 7.69 7.57 3naqA1 GLY 67 H -0.28 0.47 -0.39 -0.55 8.43 7.69 3naqA1 GLY 67 HA2 -0.19 0.01 0.31 -0.51 4.01 3.63 3naqA1 GLY 67 HA3 -0.30 0.03 0.47 -0.51 4.01 3.70 3naqA1 HIS 68 H -0.44 0.36 -0.11 -0.55 8.41 7.67 3naqA1 HIS 68 HA -0.12 0.05 0.74 -0.75 4.63 4.54 3naqA1 HIS 68 HB2 -0.22 -0.08 -0.07 -0.04 3.26 2.85 3naqA1 HIS 68 HB3 -0.08 0.12 0.12 -0.04 3.20 3.32 3naqA1 HIS 68 HD2 -0.82 -0.06 0.02 -0.04 6.97 6.06 3naqA1 HIS 68 HE1 -0.64 0.33 0.04 -0.04 7.75 7.44 3naqA1 GLN 69 H 0.12 0.54 0.34 -0.55 8.47 8.92 3naqA1 GLN 69 HA 0.07 0.13 0.85 -0.75 4.36 4.65 3naqA1 GLN 69 HB2 0.06 0.06 0.02 -0.04 2.15 2.25 3naqA1 GLN 69 HB3 0.10 -0.05 0.16 -0.04 2.02 2.19 3naqA1 GLN 69 HG2 0.05 -0.07 -0.32 -0.04 2.40 2.02 3naqA1 GLN 69 HG3 0.05 -0.01 -0.05 -0.04 2.39 2.33 3naqA1 GLN 69 HE21 0.05 -0.01 -0.04 -0.04 6.97 6.92 3naqA1 GLN 69 HE22 0.03 -0.00 -0.05 -0.04 7.69 7.63 3naqA1 TYR 70 H 0.15 0.22 0.10 -0.55 8.29 8.21 3naqA1 TYR 70 HA 0.04 0.35 1.05 -0.75 4.56 5.25 3naqA1 TYR 70 HB2 0.06 0.01 -0.19 -0.04 3.06 2.90 3naqA1 TYR 70 HB3 0.04 -0.04 0.12 -0.04 2.98 3.07 3naqA1 TYR 70 HD2 0.07 0.08 -0.07 -0.04 7.15 7.19 3naqA1 TYR 70 HE2 0.12 -0.03 -0.14 -0.04 6.85 6.76 3naqA1 ILE 71 H 0.03 0.81 0.38 -0.55 8.25 8.92 3naqA1 ILE 71 HA -0.16 0.13 0.88 -0.75 4.18 4.28 3naqA1 ILE 71 HB -0.27 0.01 0.12 -0.04 1.89 1.71 3naqA1 ILE 71 HG12 -0.10 -0.02 -0.23 -0.04 1.49 1.10 3naqA1 ILE 71 HG13 -0.47 0.02 -0.09 -0.04 1.21 0.63 3naqA1 ILE 71 HG23 -0.53 -0.01 -0.18 -0.04 0.93 0.18 3naqA1 ILE 71 HD13 -0.08 0.03 -0.09 -0.04 0.88 0.70 3naqA1 VAL 72 H -0.18 0.25 0.21 -0.55 8.24 7.96 3naqA1 VAL 72 HA -0.15 0.39 1.20 -0.75 4.13 4.82 3naqA1 VAL 72 HB -0.16 0.01 0.11 -0.04 2.12 2.04 3naqA1 VAL 72 HG13 0.14 0.01 -0.08 -0.04 0.97 0.99 3naqA1 VAL 72 HG23 -0.67 -0.01 -0.23 -0.04 0.95 -0.01 3naqA1 THR 73 H -0.05 0.71 0.43 -0.55 8.28 8.82 3naqA1 THR 73 HA 0.01 0.13 0.87 -0.75 4.39 4.65 3naqA1 THR 73 HB 0.01 0.15 -0.24 -0.04 4.32 4.20 3naqA1 THR 73 HG23 0.02 0.02 -0.20 -0.04 1.22 1.02 3naqA1 ASP 74 H 0.05 0.14 0.21 -0.55 8.40 8.24 3naqA1 ASP 74 HA 0.15 0.35 1.02 -0.75 4.63 5.40 3naqA1 ASP 74 HB2 -0.08 -0.03 0.28 -0.04 2.71 2.84 3naqA1 ASP 74 HB3 -0.01 -0.02 0.15 -0.04 2.70 2.78 3naqA1 ASP 75 H 0.07 0.08 -0.05 -0.55 8.40 7.96 3naqA1 ASP 75 HA 0.10 0.14 0.48 -0.75 4.63 4.58 3naqA1 ASP 75 HB2 0.05 0.05 0.13 -0.04 2.71 2.91 3naqA1 ASP 75 HB3 0.05 -0.05 0.30 -0.04 2.70 2.96 3naqA1 LYS 76 H 0.07 0.22 0.26 -0.55 8.42 8.41 3naqA1 LYS 76 HA 0.03 0.11 0.72 -0.75 4.32 4.42 3naqA1 LYS 76 HB2 -0.01 -0.01 0.05 -0.04 1.87 1.85 3naqA1 LYS 76 HB3 0.01 0.00 -0.31 -0.04 1.79 1.45 3naqA1 LYS 76 HG2 -0.07 0.07 0.01 -0.04 1.46 1.43 3naqA1 LYS 76 HG3 -0.05 -0.02 -0.25 -0.04 1.46 1.10 3naqA1 LYS 76 HD2 -0.16 0.09 -0.18 -0.04 1.69 1.39 3naqA1 LYS 76 HD3 -0.35 0.02 -0.32 -0.04 1.68 0.99 3naqA1 LYS 76 HE2 -0.99 -0.14 -0.28 -0.04 2.99 1.54 3naqA1 LYS 76 HE3 -0.58 -0.06 -0.07 -0.04 2.99 2.24 3naqA1 GLU 77 H 0.03 0.05 0.12 -0.55 8.60 8.26 3naqA1 GLU 77 HA 0.02 0.21 0.99 -0.75 4.29 4.75 3naqA1 GLY 78 H 0.00 0.14 0.11 -0.55 8.43 8.14 3naqA1 GLY 78 HA2 -0.00 0.08 0.35 -0.51 4.01 3.93 3naqA1 GLY 78 HA3 0.00 0.14 0.63 -0.51 4.01 4.27 3naqA1 PRO 79 HA -0.00 0.14 0.34 -0.51 4.44 4.41 3naqA1 PRO 79 HB2 -0.00 0.09 -0.00 -0.04 2.28 2.32 3naqA1 PRO 79 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 3naqA1 PRO 79 HG2 -0.00 0.06 0.03 -0.04 2.03 2.08 3naqA1 PRO 79 HG3 -0.00 0.06 0.06 -0.04 2.03 2.11 3naqA1 PRO 79 HD2 -0.00 0.10 0.19 -0.04 3.68 3.93 3naqA1 PRO 79 HD3 -0.00 0.12 0.20 -0.04 3.65 3.92 3naqA1 ASP 80 H 0.00 0.05 -0.28 -0.55 8.40 7.63 3naqA1 ASP 80 HA -0.01 0.23 0.55 -0.75 4.63 4.65 3naqA1 CYS 81 H 0.01 0.24 -0.54 -0.55 8.50 7.66 3naqA1 CYS 81 HA 0.02 0.08 0.35 -0.75 4.58 4.27 3naqA1 CYS 81 HB2 0.03 -0.13 -0.28 -0.04 2.97 2.56 3naqA1 CYS 81 HB3 0.02 0.32 -0.23 -0.04 2.97 3.04 3naqA1 GLU 82 H 0.04 0.09 0.17 -0.55 8.60 8.35 3naqA1 GLU 82 HA 0.02 0.13 0.36 -0.75 4.29 4.05 3naqA1 GLU 82 HB2 0.05 -0.00 0.18 -0.04 2.09 2.28 3naqA1 GLU 82 HB3 0.07 -0.04 0.18 -0.04 1.99 2.15 3naqA1 GLU 82 HG2 0.09 -0.02 -0.01 -0.04 2.34 2.36 3naqA1 GLU 82 HG3 0.23 0.02 -0.19 -0.04 2.34 2.37 3naqA1 LEU 83 H 0.06 0.50 -0.05 -0.55 8.37 8.33 3naqA1 LEU 83 HA 0.12 0.04 0.25 -0.75 4.35 4.01 3naqA1 LEU 83 HB2 0.03 -0.02 0.00 -0.04 1.64 1.62 3naqA1 LEU 83 HB3 0.03 -0.01 0.05 -0.04 1.64 1.68 3naqA1 LEU 83 HG 0.03 0.01 -0.29 -0.04 1.64 1.36 3naqA1 LEU 83 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.85 3naqA1 LEU 83 HD23 0.01 0.03 -0.05 -0.04 0.89 0.84 3naqA1 GLU 84 H 0.02 0.22 -0.52 -0.55 8.60 7.77 3naqA1 GLU 84 HA 0.01 -0.00 0.17 -0.75 4.29 3.71 3naqA1 GLU 84 HB2 -0.01 0.15 -0.09 -0.04 2.09 2.11 3naqA1 GLU 84 HB3 -0.01 0.04 0.01 -0.04 1.99 1.99 3naqA1 GLU 84 HG2 0.01 -0.12 -0.10 -0.04 2.34 2.09 3naqA1 GLU 84 HG3 0.00 0.13 -0.01 -0.04 2.34 2.42 3naqA1 LYS 85 H -0.08 0.37 -0.39 -0.55 8.42 7.77 3naqA1 LYS 85 HA -0.13 0.06 0.50 -0.75 4.32 3.99 3naqA1 LYS 85 HB2 -0.51 0.11 0.06 -0.04 1.87 1.49 3naqA1 LYS 85 HB3 -0.36 -0.05 0.05 -0.04 1.79 1.39 3naqA1 LYS 85 HG2 -0.10 -0.02 -0.01 -0.04 1.46 1.29 3naqA1 LYS 85 HG3 -0.08 0.10 -0.05 -0.04 1.46 1.39 3naqA1 LYS 85 HD2 -0.09 -0.03 0.01 -0.04 1.69 1.54 3naqA1 LYS 85 HD3 -0.10 -0.02 -0.01 -0.04 1.68 1.52 3naqA1 LYS 85 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.88 3naqA1 LYS 85 HE3 -0.02 0.04 -0.11 -0.04 2.99 2.86 3naqA1 HIS 86 H -0.03 0.43 -0.31 -0.55 8.41 7.95 3naqA1 HIS 86 HA -0.00 0.15 0.72 -0.75 4.63 4.75 3naqA1 HIS 86 HB2 0.00 0.07 0.01 -0.04 3.26 3.30 3naqA1 HIS 86 HB3 0.01 -0.07 -0.02 -0.04 3.20 3.08 3naqA1 HIS 86 HD2 -0.00 0.06 -0.17 -0.04 6.97 6.81 3naqA1 HIS 86 HE1 0.01 -0.00 -0.09 -0.04 7.75 7.63 3naqA1 ILE 87 H 0.04 0.34 0.06 -0.55 8.25 8.14 3naqA1 ILE 87 HA 0.03 -0.02 0.47 -0.75 4.18 3.90 3naqA1 ILE 87 HB 0.01 0.09 0.07 -0.04 1.89 2.01 3naqA1 ILE 87 HG12 0.02 -0.02 -0.05 -0.04 1.49 1.40 3naqA1 ILE 87 HG13 0.03 0.08 -0.05 -0.04 1.21 1.23 3naqA1 ILE 87 HG23 0.01 -0.01 -0.25 -0.04 0.93 0.64 3naqA1 ILE 87 HD13 0.02 -0.04 -0.12 -0.04 0.88 0.70 3naqA1 PRO 88 HA -0.01 0.33 0.45 -0.51 4.44 4.70 3naqA1 PRO 88 HB2 -0.01 -0.00 -0.02 -0.04 2.28 2.20 3naqA1 PRO 88 HB3 -0.01 0.03 0.13 -0.04 2.02 2.13 3naqA1 PRO 88 HG2 -0.03 0.03 0.02 -0.04 2.03 2.01 3naqA1 PRO 88 HG3 -0.01 0.01 0.03 -0.04 2.03 2.02 3naqA1 PRO 88 HD2 -0.03 0.16 -0.49 -0.04 3.68 3.29 3naqA1 PRO 88 HD3 -0.02 0.19 -0.07 -0.04 3.65 3.72 3naqA1 ASP 89 H 0.00 0.29 -0.29 -0.55 8.40 7.86 3naqA1 ASP 89 HA -0.07 0.14 0.96 -0.75 4.63 4.90 3naqA1 ASP 89 HB2 -0.03 -0.02 0.14 -0.04 2.71 2.77 3naqA1 ASP 89 HB3 -0.01 0.01 -0.13 -0.04 2.70 2.53 3naqA1 LEU 90 H -0.01 0.36 0.04 -0.55 8.37 8.21 3naqA1 LEU 90 HA -0.01 0.00 0.51 -0.75 4.35 4.09 3naqA1 LEU 90 HB2 0.04 0.01 0.02 -0.04 1.64 1.67 3naqA1 LEU 90 HB3 0.05 -0.02 -0.02 -0.04 1.64 1.61 3naqA1 LEU 90 HG 0.01 0.14 0.03 -0.04 1.64 1.78 3naqA1 LEU 90 HD13 0.01 -0.01 -0.52 -0.04 0.93 0.36 3naqA1 LEU 90 HD23 0.04 -0.04 -0.23 -0.04 0.89 0.62 3naqA1 HIS 91 H 0.13 0.52 0.40 -0.55 8.41 8.91 3naqA1 HIS 91 HA 0.07 0.38 0.66 -0.75 4.63 4.99 3naqA1 HIS 91 HB2 0.15 -0.02 0.12 -0.04 3.26 3.48 3naqA1 HIS 91 HB3 0.22 0.00 0.04 -0.04 3.20 3.42 3naqA1 HIS 91 HD2 0.11 0.12 0.06 -0.04 6.97 7.22 3naqA1 HIS 91 HE1 0.07 0.02 0.08 -0.04 7.75 7.87 3naqA1 VAL 92 H 0.11 0.37 0.35 -0.55 8.24 8.52 3naqA1 VAL 92 HA -0.06 0.32 1.08 -0.75 4.13 4.72 3naqA1 VAL 92 HB 0.04 -0.10 0.12 -0.04 2.12 2.14 3naqA1 VAL 92 HG13 -0.11 -0.01 -0.16 -0.04 0.97 0.64 3naqA1 VAL 92 HG23 -0.23 0.01 -0.15 -0.04 0.95 0.54 3naqA1 LEU 93 H -0.03 0.65 0.38 -0.55 8.37 8.83 3naqA1 LEU 93 HA 0.00 0.25 1.12 -0.75 4.35 4.96 3naqA1 LEU 93 HB2 -0.00 0.02 -0.06 -0.04 1.64 1.56 3naqA1 LEU 93 HB3 -0.01 -0.02 0.14 -0.04 1.64 1.71 3naqA1 LEU 93 HG -0.03 -0.03 -0.30 -0.04 1.64 1.23 3naqA1 LEU 93 HD13 -0.04 0.02 -0.04 -0.04 0.93 0.83 3naqA1 LEU 93 HD23 -0.00 -0.01 -0.14 -0.04 0.89 0.69 3naqA1 ILE 94 H -0.03 0.76 0.42 -0.55 8.25 8.85 3naqA1 ILE 94 HA -0.01 0.33 1.07 -0.75 4.18 4.81 3naqA1 ILE 94 HB 0.06 -0.06 0.19 -0.04 1.89 2.04 3naqA1 ILE 94 HG12 0.02 -0.00 -0.11 -0.04 1.49 1.35 3naqA1 ILE 94 HG13 0.04 -0.01 -0.24 -0.04 1.21 0.96 3naqA1 ILE 94 HG23 0.13 -0.02 -0.12 -0.04 0.93 0.89 3naqA1 ILE 94 HD13 0.14 -0.00 -0.15 -0.04 0.88 0.83 3naqA1 SER 95 H -0.02 0.54 0.43 -0.55 8.46 8.86 3naqA1 SER 95 HA -0.32 0.23 0.35 -0.75 4.49 4.00 3naqA1 SER 95 HB2 -0.21 0.11 0.33 -0.04 3.95 4.14 3naqA1 SER 95 HB3 -0.19 0.08 0.21 -0.04 3.93 3.98 3naqA1 THR 96 H -0.04 0.30 0.17 -0.55 8.28 8.16 3naqA1 THR 96 HA 0.02 0.20 0.81 -0.75 4.39 4.66 3naqA1 THR 96 HB 0.26 0.08 0.12 -0.04 4.32 4.74 3naqA1 THR 96 HG23 0.27 0.06 -0.04 -0.04 1.22 1.46 3naqA1 PRO 97 HA -0.28 0.09 0.32 -0.51 4.44 4.06 3naqA1 PRO 97 HB2 -0.39 0.04 -0.02 -0.04 2.28 1.87 3naqA1 PRO 97 HB3 -0.11 -0.02 0.08 -0.04 2.02 1.92 3naqA1 PRO 97 HG2 -0.25 0.01 0.07 -0.04 2.03 1.82 3naqA1 PRO 97 HG3 -0.09 0.32 0.05 -0.04 2.03 2.27 3naqA1 PRO 97 HD2 0.07 0.14 0.16 -0.04 3.68 4.01 3naqA1 PRO 97 HD3 -0.05 0.13 -0.04 -0.04 3.65 3.66 3naqA1 PHE 98 H 0.21 0.03 -0.46 -0.55 8.34 7.56 3naqA1 PHE 98 HA 0.16 0.17 0.65 -0.75 4.62 4.85 3naqA1 PHE 98 HB2 0.22 -0.02 0.02 -0.04 3.15 3.32 3naqA1 PHE 98 HB3 0.47 0.03 0.08 -0.04 3.06 3.60 3naqA1 PHE 98 HD2 0.13 -0.01 0.04 -0.04 7.28 7.41 3naqA1 PHE 98 HE2 0.04 0.25 0.06 -0.04 7.38 7.69 3naqA1 PHE 98 HZ -0.08 -0.14 -0.15 -0.04 7.32 6.91 3naqA1 HIS 99 H 0.15 0.22 -0.46 -0.55 8.41 7.77 3naqA1 HIS 99 HA 0.11 0.13 0.36 -0.75 4.63 4.47 3naqA1 HIS 99 HB2 0.43 0.08 -0.14 -0.04 3.26 3.59 3naqA1 HIS 99 HB3 0.14 -0.15 -0.01 -0.04 3.20 3.14 3naqA1 HIS 99 HD2 0.04 -0.04 -0.30 -0.04 6.97 6.62 3naqA1 HIS 99 HE1 0.09 -0.03 0.07 -0.04 7.75 7.83 3naqA1 PRO 100 HA -0.45 0.04 0.38 -0.51 4.44 3.90 3naqA1 PRO 100 HB2 -1.14 0.01 -0.20 -0.04 2.28 0.91 3naqA1 PRO 100 HB3 -1.02 -0.00 -0.06 -0.04 2.02 0.90 3naqA1 PRO 100 HG2 -0.52 -0.00 -0.00 -0.04 2.03 1.46 3naqA1 PRO 100 HG3 -0.32 0.06 -0.01 -0.04 2.03 1.72 3naqA1 PRO 100 HD2 -0.07 0.10 -0.03 -0.04 3.68 3.64 3naqA1 PRO 100 HD3 -0.10 0.22 -0.36 -0.04 3.65 3.36 3naqA1 ALA 101 H -0.25 0.13 0.12 -0.55 8.40 7.86 3naqA1 ALA 101 HA -0.08 0.10 0.71 -0.75 4.34 4.32 3naqA1 ALA 101 HB3 -0.06 0.01 0.01 -0.04 1.41 1.33 3naqA1 TYR 102 H 0.18 0.17 0.00 -0.55 8.29 8.09 3naqA1 TYR 102 HA 0.11 0.23 0.46 -0.75 4.56 4.60 3naqA1 TYR 102 HB2 -0.00 -0.03 0.12 -0.04 3.06 3.11 3naqA1 TYR 102 HB3 0.02 -0.05 -0.08 -0.04 2.98 2.83 3naqA1 TYR 102 HD2 0.00 0.03 0.01 -0.04 7.15 7.14 3naqA1 TYR 102 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 3naqA1 VAL 103 H 0.08 0.69 0.29 -0.55 8.24 8.75 3naqA1 VAL 103 HA 0.04 0.16 0.68 -0.75 4.13 4.25 3naqA1 VAL 103 HB -0.02 -0.14 0.20 -0.04 2.12 2.12 3naqA1 VAL 103 HG13 -0.00 0.01 -0.12 -0.04 0.97 0.82 3naqA1 VAL 103 HG23 0.02 0.08 -0.16 -0.04 0.95 0.84 3naqA1 THR 104 H 0.06 0.27 0.02 -0.55 8.28 8.08 3naqA1 THR 104 HA 0.04 0.13 0.69 -0.75 4.39 4.50 3naqA1 THR 104 HB 0.02 -0.07 0.12 -0.04 4.32 4.35 3naqA1 THR 104 HG23 0.05 0.06 -0.08 -0.04 1.22 1.21 3naqA1 ALA 105 H 0.01 0.17 0.17 -0.55 8.40 8.20 3naqA1 ALA 105 HA 0.01 0.16 0.48 -0.75 4.34 4.22 3naqA1 ALA 105 HB3 0.01 0.03 0.08 -0.04 1.41 1.48 3naqA1 GLU 106 H 0.01 0.02 -0.17 -0.55 8.60 7.91 3naqA1 GLU 106 HA 0.00 0.15 0.37 -0.75 4.29 4.05 3naqA1 GLU 106 HB2 0.00 0.01 0.07 -0.04 2.09 2.13 3naqA1 GLU 106 HB3 0.01 -0.09 0.04 -0.04 1.99 1.91 3naqA1 GLU 106 HG2 0.00 0.06 -0.28 -0.04 2.34 2.08 3naqA1 GLU 106 HG3 0.00 0.05 -0.02 -0.04 2.34 2.33 3naqA1 ARG 107 H 0.01 -0.03 -0.31 -0.55 8.46 7.58 3naqA1 ARG 107 HA 0.01 0.11 0.33 -0.75 4.34 4.03 3naqA1 ARG 107 HB2 0.02 -0.10 0.11 -0.04 1.90 1.90 3naqA1 ARG 107 HB3 0.02 0.09 -0.07 -0.04 1.80 1.80 3naqA1 ARG 107 HG2 0.02 0.06 -0.03 -0.04 1.67 1.68 3naqA1 ARG 107 HG3 0.02 -0.12 -0.02 -0.04 1.67 1.51 3naqA1 ARG 107 HD2 0.05 -0.04 0.09 -0.04 3.22 3.28 3naqA1 ARG 107 HD3 0.04 0.07 0.01 -0.04 3.22 3.29 3naqA1 ILE 108 H 0.01 0.46 -0.18 -0.55 8.25 7.99 3naqA1 ILE 108 HA 0.00 0.07 0.39 -0.75 4.18 3.89 3naqA1 ILE 108 HB 0.00 -0.05 0.07 -0.04 1.89 1.88 3naqA1 ILE 108 HG12 -0.00 0.05 -0.12 -0.04 1.49 1.38 3naqA1 ILE 108 HG13 0.00 -0.05 -0.13 -0.04 1.21 1.00 3naqA1 ILE 108 HG23 0.00 0.04 -0.23 -0.04 0.93 0.71 3naqA1 ILE 108 HD13 -0.00 -0.04 -0.35 -0.04 0.88 0.44 3naqA1 LYS 109 H 0.00 0.46 -0.25 -0.55 8.42 8.08 3naqA1 LYS 109 HA 0.00 0.09 0.37 -0.75 4.32 4.03 3naqA1 LYS 109 HB2 0.00 0.06 0.11 -0.04 1.87 2.00 3naqA1 LYS 109 HB3 0.00 0.05 -0.01 -0.04 1.79 1.79 3naqA1 LYS 109 HG2 0.00 0.02 0.01 -0.04 1.46 1.45 3naqA1 LYS 109 HG3 0.00 0.00 0.03 -0.04 1.46 1.45 3naqA1 LYS 109 HD2 0.00 -0.07 -0.04 -0.04 1.69 1.54 3naqA1 LYS 109 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 3naqA1 LYS 109 HE2 0.00 0.02 -0.02 -0.04 2.99 2.94 3naqA1 LYS 109 HE3 0.00 0.02 -0.02 -0.04 2.99 2.96 3naqA1 LYS 110 H 0.00 0.23 -0.48 -0.55 8.42 7.62 3naqA1 LYS 110 HA -0.00 0.06 0.51 -0.75 4.32 4.13 3naqA1 LYS 110 HB2 0.00 0.09 0.04 -0.04 1.87 1.96 3naqA1 LYS 110 HB3 -0.00 -0.06 0.05 -0.04 1.79 1.73 3naqA1 LYS 110 HG2 -0.00 -0.04 -0.01 -0.04 1.46 1.37 3naqA1 LYS 110 HG3 0.00 0.17 0.02 -0.04 1.46 1.61 3naqA1 LYS 110 HD2 0.00 -0.08 -0.09 -0.04 1.69 1.48 3naqA1 LYS 110 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.63 3naqA1 LYS 110 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 3naqA1 LYS 110 HE3 -0.00 -0.05 -0.07 -0.04 2.99 2.82 3naqA1 ALA 111 H -0.00 0.49 -0.48 -0.55 8.40 7.86 3naqA1 ALA 111 HA -0.01 0.18 0.48 -0.75 4.34 4.23 3naqA1 ALA 111 HB3 -0.00 -0.02 0.10 -0.04 1.41 1.45 3naqA1 LYS 112 H -0.02 0.51 0.34 -0.55 8.42 8.70 3naqA1 LYS 112 HA -0.00 0.05 0.42 -0.75 4.32 4.04 3naqA1 LYS 112 HB2 -0.01 -0.01 0.21 -0.04 1.87 2.02 3naqA1 LYS 112 HB3 -0.02 0.07 0.25 -0.04 1.79 2.04 3naqA1 LYS 112 HG2 0.00 0.01 -0.15 -0.04 1.46 1.29 3naqA1 LYS 112 HG3 0.00 -0.05 0.06 -0.04 1.46 1.44 3naqA1 LYS 112 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 3naqA1 LYS 112 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 3naqA1 LYS 112 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 3naqA1 LYS 112 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 3naqA1 ASN 113 H -0.06 0.11 -0.13 -0.55 8.53 7.90 3naqA1 ASN 113 HA 0.00 0.18 0.79 -0.75 4.76 4.99 3naqA1 ASN 113 HB2 -0.32 0.13 -0.34 -0.04 2.88 2.31 3naqA1 ASN 113 HB3 -0.45 -0.10 -0.04 -0.04 2.79 2.16 3naqA1 ASN 113 HD21 -0.03 -0.10 0.03 -0.04 7.03 6.90 3naqA1 ASN 113 HD22 -0.25 0.38 0.09 -0.04 7.74 7.91 3naqA1 LEU 114 H -0.02 0.00 -0.31 -0.55 8.37 7.49 3naqA1 LEU 114 HA 0.01 -0.05 0.30 -0.75 4.35 3.86 3naqA1 LEU 114 HB2 -0.01 -0.02 -0.04 -0.04 1.64 1.53 3naqA1 LEU 114 HB3 0.00 0.14 0.04 -0.04 1.64 1.78 3naqA1 LEU 114 HG 0.00 0.02 -0.44 -0.04 1.64 1.18 3naqA1 LEU 114 HD13 -0.00 -0.03 -0.24 -0.04 0.93 0.62 3naqA1 LEU 114 HD23 -0.00 -0.02 -0.14 -0.04 0.89 0.69 3naqA1 LYS 115 H 0.06 0.53 0.45 -0.55 8.42 8.90 3naqA1 LYS 115 HA 0.05 0.23 0.81 -0.75 4.32 4.65 3naqA1 LYS 115 HB2 0.16 0.13 0.08 -0.04 1.87 2.19 3naqA1 LYS 115 HB3 0.18 0.01 0.20 -0.04 1.79 2.14 3naqA1 LYS 115 HG2 0.24 0.00 0.03 -0.04 1.46 1.69 3naqA1 LYS 115 HG3 0.12 -0.14 -0.13 -0.04 1.46 1.27 3naqA1 LYS 115 HD2 0.05 0.04 0.19 -0.04 1.69 1.94 3naqA1 LYS 115 HD3 0.08 0.05 0.08 -0.04 1.68 1.84 3naqA1 LYS 115 HE2 0.07 -0.04 0.03 -0.04 2.99 3.02 3naqA1 LYS 115 HE3 0.03 -0.24 0.08 -0.04 2.99 2.82 3naqA1 LEU 116 H -0.04 0.40 0.38 -0.55 8.37 8.56 3naqA1 LEU 116 HA -0.04 0.25 1.03 -0.75 4.35 4.84 3naqA1 LEU 116 HB2 -0.32 0.05 -0.08 -0.04 1.64 1.24 3naqA1 LEU 116 HB3 -0.43 -0.01 0.18 -0.04 1.64 1.34 3naqA1 LEU 116 HG -0.12 -0.08 -0.38 -0.04 1.64 1.01 3naqA1 LEU 116 HD13 0.15 0.03 -0.09 -0.04 0.93 0.97 3naqA1 LEU 116 HD23 -0.46 -0.00 -0.11 -0.04 0.89 0.28 3naqA1 LEU 117 H -0.02 0.79 0.45 -0.55 8.37 9.05 3naqA1 LEU 117 HA -0.03 0.30 1.07 -0.75 4.35 4.93 3naqA1 LEU 117 HB2 -0.04 -0.08 0.25 -0.04 1.64 1.74 3naqA1 LEU 117 HB3 -0.04 -0.03 0.04 -0.04 1.64 1.58 3naqA1 LEU 117 HG -0.02 0.05 -0.22 -0.04 1.64 1.40 3naqA1 LEU 117 HD13 -0.04 -0.03 -0.10 -0.04 0.93 0.72 3naqA1 LEU 117 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.83 3naqA1 LEU 118 H -0.03 0.57 0.31 -0.55 8.37 8.67 3naqA1 LEU 118 HA -0.04 0.26 1.15 -0.75 4.35 4.96 3naqA1 LEU 118 HB2 -0.03 -0.05 0.05 -0.04 1.64 1.56 3naqA1 LEU 118 HB3 -0.07 -0.00 -0.09 -0.04 1.64 1.44 3naqA1 LEU 118 HG -0.09 -0.02 -0.31 -0.04 1.64 1.18 3naqA1 LEU 118 HD13 -0.13 0.00 -0.12 -0.04 0.93 0.64 3naqA1 LEU 118 HD23 -0.13 0.02 -0.11 -0.04 0.89 0.63 3naqA1 THR 119 H -0.04 0.65 0.41 -0.55 8.28 8.75 3naqA1 THR 119 HA 0.02 0.33 1.04 -0.75 4.39 5.03 3naqA1 THR 119 HB -0.03 -0.10 0.14 -0.04 4.32 4.29 3naqA1 THR 119 HG23 0.00 -0.02 -0.38 -0.04 1.22 0.78 3naqA1 ALA 120 H 0.04 0.59 0.12 -0.55 8.40 8.60 3naqA1 ALA 120 HA 0.01 0.12 0.65 -0.75 4.34 4.37 3naqA1 ALA 120 HB3 0.16 -0.01 -0.02 -0.04 1.41 1.51 3naqA1 GLY 121 H -0.18 0.44 0.19 -0.55 8.43 8.33 3naqA1 GLY 121 HA2 -1.80 0.03 0.39 -0.51 4.01 2.11 3naqA1 GLY 121 HA3 -0.58 0.12 0.45 -0.51 4.01 3.50 3naqA1 ILE 122 H -0.21 0.27 0.16 -0.55 8.25 7.91 3naqA1 ILE 122 HA -0.03 0.14 0.85 -0.75 4.18 4.38 3naqA1 ILE 122 HB 0.03 0.01 0.08 -0.04 1.89 1.96 3naqA1 ILE 122 HG12 0.05 -0.07 -0.09 -0.04 1.49 1.34 3naqA1 ILE 122 HG13 0.00 0.18 -0.47 -0.04 1.21 0.88 3naqA1 ILE 122 HG23 0.05 0.00 -0.13 -0.04 0.93 0.81 3naqA1 ILE 122 HD13 0.14 -0.03 -0.03 -0.04 0.88 0.91 3naqA1 GLY 123 H 0.01 0.14 -0.04 -0.55 8.43 8.00 3naqA1 GLY 123 HA2 0.04 -0.03 0.37 -0.51 4.01 3.88 3naqA1 GLY 123 HA3 0.03 0.23 0.86 -0.51 4.01 4.63 3naqA1 SER 124 H 0.03 0.18 0.11 -0.55 8.46 8.23 3naqA1 SER 124 HA -0.30 0.25 0.76 -0.75 4.49 4.45 3naqA1 SER 124 HB2 -0.18 0.05 0.10 -0.04 3.95 3.89 3naqA1 SER 124 HB3 -0.10 0.01 -0.10 -0.04 3.93 3.70 3naqA1 ASP 125 H 0.03 0.09 -0.05 -0.55 8.40 7.92 3naqA1 ASP 125 HA 0.01 0.15 0.36 -0.75 4.63 4.40 3naqA1 ASP 125 HB2 0.07 0.02 0.05 -0.04 2.71 2.81 3naqA1 ASP 125 HB3 0.07 0.07 0.10 -0.04 2.70 2.90 3naqA1 HIS 126 H -0.18 0.03 -0.59 -0.55 8.41 7.12 3naqA1 HIS 126 HA 0.10 0.17 0.59 -0.75 4.63 4.74 3naqA1 HIS 126 HB2 -0.85 -0.02 -0.09 -0.04 3.26 2.26 3naqA1 HIS 126 HB3 -0.49 0.02 -0.10 -0.04 3.20 2.59 3naqA1 HIS 126 HD2 -0.23 0.32 -0.23 -0.04 6.97 6.79 3naqA1 HIS 126 HE1 -0.10 0.23 -0.17 -0.04 7.75 7.66 3naqA1 ILE 127 H -0.22 0.52 -0.34 -0.55 8.25 7.66 3naqA1 ILE 127 HA -0.07 0.12 0.91 -0.75 4.18 4.38 3naqA1 ILE 127 HB -0.21 0.03 0.03 -0.04 1.89 1.70 3naqA1 ILE 127 HG12 -0.19 0.10 -0.14 -0.04 1.49 1.22 3naqA1 ILE 127 HG13 -0.81 -0.18 -0.35 -0.04 1.21 -0.17 3naqA1 ILE 127 HG23 -0.08 -0.01 -0.26 -0.04 0.93 0.54 3naqA1 ILE 127 HD13 -0.20 0.00 -0.11 -0.04 0.88 0.53 3naqA1 ASP 128 H -0.00 0.77 0.20 -0.55 8.40 8.81 3naqA1 ASP 128 HA 0.01 0.10 0.78 -0.75 4.63 4.75 3naqA1 ASP 128 HB2 0.02 0.02 0.18 -0.04 2.71 2.89 3naqA1 ASP 128 HB3 0.00 0.08 0.19 -0.04 2.70 2.93 3naqA1 LEU 129 H -0.01 0.32 0.11 -0.55 8.37 8.24 3naqA1 LEU 129 HA -0.05 0.08 0.20 -0.75 4.35 3.83 3naqA1 LEU 129 HB2 0.01 0.02 0.08 -0.04 1.64 1.71 3naqA1 LEU 129 HB3 -0.04 0.04 -0.06 -0.04 1.64 1.53 3naqA1 LEU 129 HG -0.04 0.19 0.04 -0.04 1.64 1.79 3naqA1 LEU 129 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.85 3naqA1 LEU 129 HD23 -0.14 -0.02 -0.12 -0.04 0.89 0.56 3naqA1 GLN 130 H 0.01 0.08 -0.08 -0.55 8.47 7.93 3naqA1 GLN 130 HA 0.00 0.15 0.53 -0.75 4.36 4.30 3naqA1 GLN 130 HB2 0.01 -0.07 0.07 -0.04 2.15 2.11 3naqA1 GLN 130 HB3 0.01 0.08 -0.01 -0.04 2.02 2.06 3naqA1 GLN 130 HG2 0.02 0.04 0.03 -0.04 2.40 2.45 3naqA1 GLN 130 HG3 0.02 0.06 0.03 -0.04 2.39 2.46 3naqA1 GLN 130 HE21 0.05 0.07 0.07 -0.04 6.97 7.12 3naqA1 GLN 130 HE22 0.04 0.02 0.04 -0.04 7.69 7.75 3naqA1 ALA 131 H 0.00 0.01 -0.25 -0.55 8.40 7.61 3naqA1 ALA 131 HA -0.00 0.11 0.50 -0.75 4.34 4.19 3naqA1 ALA 131 HB3 0.00 0.03 0.03 -0.04 1.41 1.42 3naqA1 ALA 132 H -0.01 0.46 -0.21 -0.55 8.40 8.09 3naqA1 ALA 132 HA -0.01 0.12 0.35 -0.75 4.34 4.04 3naqA1 ALA 132 HB3 -0.03 0.00 -0.09 -0.04 1.41 1.25 3naqA1 ALA 133 H -0.02 0.55 -0.20 -0.55 8.40 8.19 3naqA1 ALA 133 HA -0.02 -0.04 0.46 -0.75 4.34 3.99 3naqA1 ALA 133 HB3 -0.01 0.05 0.05 -0.04 1.41 1.46 3naqA1 ALA 134 H -0.01 0.53 -0.14 -0.55 8.40 8.24 3naqA1 ALA 134 HA -0.00 0.03 0.40 -0.75 4.34 4.02 3naqA1 ALA 134 HB3 -0.00 -0.02 0.11 -0.04 1.41 1.46 3naqA1 ALA 135 H -0.00 0.28 -0.57 -0.55 8.40 7.56 3naqA1 ALA 135 HA 0.00 0.10 0.56 -0.75 4.34 4.25 3naqA1 ALA 135 HB3 0.00 -0.01 0.03 -0.04 1.41 1.39 3naqA1 GLY 136 H -0.01 0.43 -0.40 -0.55 8.43 7.91 3naqA1 GLY 136 HA2 -0.01 0.02 0.14 -0.51 4.01 3.65 3naqA1 GLY 136 HA3 -0.00 0.07 0.25 -0.51 4.01 3.82 3naqA1 LEU 137 H -0.01 0.45 -0.08 -0.55 8.37 8.19 3naqA1 LEU 137 HA 0.01 0.31 0.42 -0.75 4.35 4.33 3naqA1 LEU 137 HB2 -0.01 -0.20 -0.18 -0.04 1.64 1.21 3naqA1 LEU 137 HB3 -0.00 0.04 -0.08 -0.04 1.64 1.56 3naqA1 LEU 137 HG -0.00 0.03 -0.16 -0.04 1.64 1.47 3naqA1 LEU 137 HD13 -0.01 -0.07 -0.18 -0.04 0.93 0.64 3naqA1 LEU 137 HD23 0.01 0.00 -0.31 -0.04 0.89 0.56 3naqA1 THR 138 H 0.01 0.79 0.41 -0.55 8.28 8.94 3naqA1 THR 138 HA 0.02 0.13 0.73 -0.75 4.39 4.51 3naqA1 THR 138 HB 0.03 0.08 0.20 -0.04 4.32 4.59 3naqA1 THR 138 HG23 0.13 0.02 -0.02 -0.04 1.22 1.31 3naqA1 VAL 139 H 0.06 0.59 0.35 -0.55 8.24 8.69 3naqA1 VAL 139 HA -0.00 0.35 1.06 -0.75 4.13 4.79 3naqA1 VAL 139 HB -0.07 -0.20 0.15 -0.04 2.12 1.96 3naqA1 VAL 139 HG13 -0.10 -0.00 -0.08 -0.04 0.97 0.75 3naqA1 VAL 139 HG23 -0.05 0.02 -0.26 -0.04 0.95 0.61 3naqA1 ALA 140 H 0.01 0.70 0.46 -0.55 8.40 9.01 3naqA1 ALA 140 HA 0.01 0.18 0.96 -0.75 4.34 4.73 3naqA1 ALA 140 HB3 0.05 0.01 -0.02 -0.04 1.41 1.40 3naqA1 GLU 141 H -0.05 0.65 0.43 -0.55 8.60 9.09 3naqA1 GLU 141 HA -0.06 0.28 0.90 -0.75 4.29 4.66 3naqA1 GLU 141 HB2 -0.04 0.17 0.27 -0.04 2.09 2.45 3naqA1 GLU 141 HB3 -0.04 -0.02 -0.10 -0.04 1.99 1.79 3naqA1 GLU 141 HG2 -0.00 0.14 0.01 -0.04 2.34 2.45 3naqA1 GLU 141 HG3 0.01 -0.05 -0.17 -0.04 2.34 2.08 3naqA1 VAL 142 H -0.05 0.57 0.31 -0.55 8.24 8.53 3naqA1 VAL 142 HA -0.03 0.17 0.62 -0.75 4.13 4.13 3naqA1 VAL 142 HB 0.09 -0.11 0.24 -0.04 2.12 2.31 3naqA1 VAL 142 HG13 0.07 0.02 -0.04 -0.04 0.97 0.98 3naqA1 VAL 142 HG23 -0.01 0.10 0.09 -0.04 0.95 1.09 3naqA1 THR 143 H -0.00 0.40 0.09 -0.55 8.28 8.22 3naqA1 THR 143 HA 0.04 -0.11 0.21 -0.75 4.39 3.78 3naqA1 THR 143 HB 0.02 -0.02 -0.02 -0.04 4.32 4.25 3naqA1 THR 143 HG23 0.04 -0.02 -0.10 -0.04 1.22 1.10 3naqA1 GLY 144 H 0.06 0.08 0.19 -0.55 8.43 8.21 3naqA1 GLY 144 HA2 0.04 -0.07 0.35 -0.51 4.01 3.82 3naqA1 GLY 144 HA3 0.03 0.19 0.25 -0.51 4.01 3.97 3naqA1 SER 145 H 0.11 0.39 -0.16 -0.55 8.46 8.26 3naqA1 SER 145 HA 0.03 0.16 0.34 -0.75 4.49 4.27 3naqA1 SER 145 HB2 0.04 -0.03 0.08 -0.04 3.95 4.00 3naqA1 SER 145 HB3 0.08 0.00 -0.05 -0.04 3.93 3.92 3naqA1 ASN 146 H 0.12 0.03 -0.24 -0.55 8.53 7.90 3naqA1 ASN 146 HA 0.04 0.26 0.94 -0.75 4.76 5.25 3naqA1 ASN 146 HB2 0.14 -0.02 0.16 -0.04 2.88 3.12 3naqA1 ASN 146 HB3 0.30 0.09 0.03 -0.04 2.79 3.17 3naqA1 ASN 146 HD21 0.10 0.02 -0.05 -0.04 7.03 7.06 3naqA1 ASN 146 HD22 0.13 0.03 -0.01 -0.04 7.74 7.85 3naqA1 VAL 147 H 0.03 0.39 -0.19 -0.55 8.24 7.92 3naqA1 VAL 147 HA 0.03 0.04 0.16 -0.75 4.13 3.61 3naqA1 VAL 147 HB 0.01 -0.01 -0.08 -0.04 2.12 2.00 3naqA1 VAL 147 HG13 0.03 -0.03 -0.00 -0.04 0.97 0.93 3naqA1 VAL 147 HG23 0.01 0.13 0.07 -0.04 0.95 1.11 3naqA1 VAL 148 H -0.01 0.19 -0.13 -0.55 8.24 7.74 3naqA1 VAL 148 HA -0.01 0.10 0.30 -0.75 4.13 3.76 3naqA1 VAL 148 HB -0.03 0.00 0.04 -0.04 2.12 2.09 3naqA1 VAL 148 HG13 -0.03 0.03 -0.09 -0.04 0.97 0.84 3naqA1 VAL 148 HG23 -0.02 0.02 0.00 -0.04 0.95 0.92 3naqA1 SER 149 H -0.02 0.06 -0.37 -0.55 8.46 7.59 3naqA1 SER 149 HA -0.04 0.05 0.29 -0.75 4.49 4.04 3naqA1 SER 149 HB2 -0.00 0.06 0.14 -0.04 3.95 4.11 3naqA1 SER 149 HB3 -0.04 0.14 0.20 -0.04 3.93 4.18 3naqA1 VAL 150 H 0.01 0.47 -0.13 -0.55 8.24 8.04 3naqA1 VAL 150 HA 0.00 0.02 0.45 -0.75 4.13 3.85 3naqA1 VAL 150 HB 0.03 0.02 0.05 -0.04 2.12 2.18 3naqA1 VAL 150 HG13 0.03 -0.00 -0.09 -0.04 0.97 0.86 3naqA1 VAL 150 HG23 0.06 0.03 -0.04 -0.04 0.95 0.96 3naqA1 ALA 151 H -0.01 0.49 -0.14 -0.55 8.40 8.20 3naqA1 ALA 151 HA -0.02 0.01 0.47 -0.75 4.34 4.04 3naqA1 ALA 151 HB3 -0.01 0.02 0.04 -0.04 1.41 1.41 3naqA1 GLU 152 H -0.02 0.67 -0.05 -0.55 8.60 8.66 3naqA1 GLU 152 HA -0.03 0.06 0.46 -0.75 4.29 4.03 3naqA1 GLU 152 HB2 -0.04 0.10 0.13 -0.04 2.09 2.25 3naqA1 GLU 152 HB3 -0.04 -0.03 -0.03 -0.04 1.99 1.86 3naqA1 GLU 152 HG2 -0.02 0.01 0.03 -0.04 2.34 2.32 3naqA1 GLU 152 HG3 -0.03 0.16 0.06 -0.04 2.34 2.49 3naqA1 ASP 153 H -0.03 0.42 -0.24 -0.55 8.40 7.99 3naqA1 ASP 153 HA -0.06 0.03 0.41 -0.75 4.63 4.27 3naqA1 ASP 153 HB2 -0.03 0.19 0.20 -0.04 2.71 3.03 3naqA1 ASP 153 HB3 -0.03 0.00 0.09 -0.04 2.70 2.73 3naqA1 GLU 154 H -0.05 0.58 -0.14 -0.55 8.60 8.45 3naqA1 GLU 154 HA -0.09 -0.03 0.44 -0.75 4.29 3.86 3naqA1 GLU 154 HB2 -0.05 0.16 0.15 -0.04 2.09 2.30 3naqA1 GLU 154 HB3 -0.07 -0.01 -0.07 -0.04 1.99 1.79 3naqA1 GLU 154 HG2 -0.06 -0.13 -0.02 -0.04 2.34 2.09 3naqA1 GLU 154 HG3 -0.03 0.22 0.07 -0.04 2.34 2.55 3naqA1 LEU 155 H -0.07 0.54 -0.14 -0.55 8.37 8.15 3naqA1 LEU 155 HA -0.14 0.02 0.38 -0.75 4.35 3.86 3naqA1 LEU 155 HB2 -0.07 0.05 0.12 -0.04 1.64 1.69 3naqA1 LEU 155 HB3 -0.07 0.05 0.11 -0.04 1.64 1.69 3naqA1 LEU 155 HG -0.24 -0.04 0.03 -0.04 1.64 1.35 3naqA1 LEU 155 HD13 -0.06 0.03 -0.17 -0.04 0.93 0.68 3naqA1 LEU 155 HD23 -0.22 -0.01 -0.16 -0.04 0.89 0.46 3naqA1 MET 156 H -0.08 0.64 -0.12 -0.55 8.47 8.36 3naqA1 MET 156 HA -0.10 0.00 0.39 -0.75 4.52 4.05 3naqA1 MET 156 HB2 -0.08 0.01 0.11 -0.04 2.15 2.14 3naqA1 MET 156 HB3 -0.09 0.12 0.17 -0.04 2.03 2.19 3naqA1 MET 156 HG2 -0.13 0.00 -0.28 -0.04 2.63 2.18 3naqA1 MET 156 HG3 -0.13 -0.02 0.02 -0.04 2.56 2.38 3naqA1 MET 156 HE3 -0.08 0.00 -0.03 -0.04 2.10 1.95 3naqA1 ARG 157 H -0.10 0.51 -0.22 -0.55 8.46 8.09 3naqA1 ARG 157 HA -0.10 0.01 0.45 -0.75 4.34 3.94 3naqA1 ARG 157 HB2 -0.13 0.10 0.14 -0.04 1.90 1.97 3naqA1 ARG 157 HB3 -0.15 -0.03 -0.03 -0.04 1.80 1.55 3naqA1 ARG 157 HG2 -0.10 0.05 -0.01 -0.04 1.67 1.56 3naqA1 ARG 157 HG3 -0.09 0.09 0.04 -0.04 1.67 1.67 3naqA1 ARG 157 HD2 -0.11 -0.05 -0.15 -0.04 3.22 2.86 3naqA1 ARG 157 HD3 -0.15 -0.05 -0.36 -0.04 3.22 2.62 3naqA1 ILE 158 H -0.13 0.55 -0.13 -0.55 8.25 7.99 3naqA1 ILE 158 HA -0.13 0.02 0.42 -0.75 4.18 3.74 3naqA1 ILE 158 HB -0.18 0.15 0.14 -0.04 1.89 1.96 3naqA1 ILE 158 HG12 -0.13 -0.03 -0.07 -0.04 1.49 1.23 3naqA1 ILE 158 HG13 -0.13 0.13 -0.00 -0.04 1.21 1.17 3naqA1 ILE 158 HG23 -0.16 -0.01 -0.15 -0.04 0.93 0.58 3naqA1 ILE 158 HD13 -0.12 -0.03 -0.13 -0.04 0.88 0.55 3naqA1 LEU 159 H -0.15 0.50 -0.15 -0.55 8.37 8.03 3naqA1 LEU 159 HA -0.09 0.03 0.46 -0.75 4.35 3.99 3naqA1 LEU 159 HB2 -0.11 0.13 0.16 -0.04 1.64 1.78 3naqA1 LEU 159 HB3 -0.07 -0.04 -0.02 -0.04 1.64 1.47 3naqA1 LEU 159 HG -0.27 0.04 0.02 -0.04 1.64 1.39 3naqA1 LEU 159 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.77 3naqA1 LEU 159 HD23 -0.08 -0.01 0.02 -0.04 0.89 0.78 3naqA1 ILE 160 H -0.09 0.67 0.02 -0.55 8.25 8.30 3naqA1 ILE 160 HA 0.01 -0.06 0.42 -0.75 4.18 3.80 3naqA1 ILE 160 HB -0.06 0.07 0.18 -0.04 1.89 2.03 3naqA1 ILE 160 HG12 -0.22 -0.08 0.03 -0.04 1.49 1.18 3naqA1 ILE 160 HG13 -0.16 0.13 0.07 -0.04 1.21 1.21 3naqA1 ILE 160 HG23 0.09 -0.02 -0.14 -0.04 0.93 0.82 3naqA1 ILE 160 HD13 -0.12 -0.03 -0.10 -0.04 0.88 0.59 3naqA1 LEU 161 H -0.07 0.64 -0.14 -0.55 8.37 8.25 3naqA1 LEU 161 HA -0.03 0.03 0.58 -0.75 4.35 4.18 3naqA1 LEU 161 HB2 -0.09 0.08 0.13 -0.04 1.64 1.72 3naqA1 LEU 161 HB3 -0.08 0.04 -0.04 -0.04 1.64 1.52 3naqA1 LEU 161 HG -0.11 0.02 -0.00 -0.04 1.64 1.52 3naqA1 LEU 161 HD13 -0.17 -0.04 -0.23 -0.04 0.93 0.45 3naqA1 LEU 161 HD23 -0.07 -0.02 -0.11 -0.04 0.89 0.65 3naqA1 MET 162 H -0.06 0.59 -0.02 -0.55 8.47 8.44 3naqA1 MET 162 HA -0.03 0.07 0.27 -0.75 4.52 4.08 3naqA1 MET 162 HB2 -0.07 0.01 0.08 -0.04 2.15 2.13 3naqA1 MET 162 HB3 -0.03 -0.09 0.11 -0.04 2.03 1.98 3naqA1 MET 162 HG2 -0.02 -0.14 -0.35 -0.04 2.63 2.08 3naqA1 MET 162 HG3 0.05 0.18 -0.50 -0.04 2.56 2.24 3naqA1 MET 162 HE3 -0.10 -0.03 -0.09 -0.04 2.10 1.85 3naqA1 ARG 163 H 0.00 0.59 -0.07 -0.55 8.46 8.43 3naqA1 ARG 163 HA 0.03 0.12 0.65 -0.75 4.34 4.39 3naqA1 ARG 163 HB2 0.04 0.04 0.05 -0.04 1.90 1.99 3naqA1 ARG 163 HB3 0.04 -0.10 0.11 -0.04 1.80 1.80 3naqA1 ARG 163 HG2 0.03 0.22 0.06 -0.04 1.67 1.94 3naqA1 ARG 163 HG3 0.00 0.00 0.11 -0.04 1.67 1.75 3naqA1 ARG 163 HD2 0.04 -0.11 0.05 -0.04 3.22 3.16 3naqA1 ARG 163 HD3 0.02 -0.05 0.00 -0.04 3.22 3.15 3naqA1 ASN 164 H 0.02 0.30 -0.50 -0.55 8.53 7.80 3naqA1 ASN 164 HA 0.01 0.07 0.38 -0.75 4.76 4.47 3naqA1 ASN 164 HB2 -0.02 0.23 -0.37 -0.04 2.88 2.69 3naqA1 ASN 164 HB3 -0.02 -0.03 0.07 -0.04 2.79 2.77 3naqA1 ASN 164 HD21 -0.07 -0.05 0.09 -0.04 7.03 6.97 3naqA1 ASN 164 HD22 -0.06 0.23 0.10 -0.04 7.74 7.98 3naqA1 PHE 165 H 0.17 0.44 0.07 -0.55 8.34 8.48 3naqA1 PHE 165 HA -0.01 0.06 0.42 -0.75 4.62 4.34 3naqA1 PHE 165 HB2 -0.02 0.03 0.07 -0.04 3.15 3.19 3naqA1 PHE 165 HB3 -0.03 -0.01 0.15 -0.04 3.06 3.13 3naqA1 PHE 165 HD2 -0.03 0.04 -0.06 -0.04 7.28 7.19 3naqA1 PHE 165 HE2 -0.11 0.00 -0.04 -0.04 7.38 7.19 3naqA1 PHE 165 HZ -0.08 -0.01 -0.02 -0.04 7.32 7.17 3naqA1 VAL 166 H 0.08 0.21 -0.10 -0.55 8.24 7.89 3naqA1 VAL 166 HA -0.18 -0.03 0.21 -0.75 4.13 3.37 3naqA1 VAL 166 HB 0.03 0.11 0.08 -0.04 2.12 2.30 3naqA1 VAL 166 HG13 0.04 0.03 -0.10 -0.04 0.97 0.90 3naqA1 VAL 166 HG23 0.12 -0.00 0.04 -0.04 0.95 1.07 3naqA1 PRO 167 HA -0.03 0.01 0.43 -0.51 4.44 4.33 3naqA1 PRO 167 HB2 -0.04 0.08 0.01 -0.04 2.28 2.29 3naqA1 PRO 167 HB3 0.00 0.02 0.08 -0.04 2.02 2.07 3naqA1 PRO 167 HG2 -0.02 0.18 0.08 -0.04 2.03 2.23 3naqA1 PRO 167 HG3 -0.00 0.01 0.08 -0.04 2.03 2.07 3naqA1 PRO 167 HD2 -0.03 0.23 -0.28 -0.04 3.68 3.56 3naqA1 PRO 167 HD3 -0.01 0.08 0.06 -0.04 3.65 3.74 3naqA1 GLY 168 H -0.14 0.40 -0.28 -0.55 8.43 7.87 3naqA1 GLY 168 HA2 -0.17 -0.04 0.46 -0.51 4.01 3.75 3naqA1 GLY 168 HA3 -0.18 0.10 0.31 -0.51 4.01 3.72 3naqA1 TYR 169 H -0.43 0.72 0.04 -0.55 8.29 8.07 3naqA1 TYR 169 HA -0.26 -0.03 0.50 -0.75 4.56 4.02 3naqA1 TYR 169 HB2 -1.12 -0.02 0.08 -0.04 3.06 1.96 3naqA1 TYR 169 HB3 -0.48 0.15 0.17 -0.04 2.98 2.77 3naqA1 TYR 169 HD2 -0.04 0.04 -0.03 -0.04 7.15 7.07 3naqA1 TYR 169 HE2 0.04 -0.01 -0.03 -0.04 6.85 6.81 3naqA1 ASN 170 H -0.08 0.68 -0.08 -0.55 8.53 8.51 3naqA1 ASN 170 HA -0.22 -0.03 0.39 -0.75 4.76 4.14 3naqA1 ASN 170 HB2 -0.03 0.11 0.12 -0.04 2.88 3.03 3naqA1 ASN 170 HB3 -0.03 -0.05 0.03 -0.04 2.79 2.70 3naqA1 ASN 170 HD21 0.08 -0.00 -0.04 -0.04 7.03 7.02 3naqA1 ASN 170 HD22 0.03 -0.01 -0.08 -0.04 7.74 7.64 3naqA1 GLN 171 H -0.13 0.51 -0.25 -0.55 8.47 8.06 3naqA1 GLN 171 HA -0.06 -0.01 0.54 -0.75 4.36 4.07 3naqA1 GLN 171 HB2 -0.14 0.23 0.09 -0.04 2.15 2.29 3naqA1 GLN 171 HB3 -0.08 -0.04 -0.24 -0.04 2.02 1.62 3naqA1 GLN 171 HG2 -0.05 -0.08 -0.02 -0.04 2.40 2.21 3naqA1 GLN 171 HG3 -0.08 0.23 0.01 -0.04 2.39 2.52 3naqA1 GLN 171 HE21 -0.08 0.34 0.04 -0.04 6.97 7.22 3naqA1 GLN 171 HE22 -0.05 0.06 -0.10 -0.04 7.69 7.56 3naqA1 VAL 172 H -0.20 0.44 -0.20 -0.55 8.24 7.73 3naqA1 VAL 172 HA -0.03 0.07 0.41 -0.75 4.13 3.83 3naqA1 VAL 172 HB -0.28 0.20 0.26 -0.04 2.12 2.26 3naqA1 VAL 172 HG13 -0.05 -0.02 -0.13 -0.04 0.97 0.73 3naqA1 VAL 172 HG23 -0.05 0.03 0.06 -0.04 0.95 0.94 3naqA1 VAL 173 H -0.31 0.40 -0.07 -0.55 8.24 7.71 3naqA1 VAL 173 HA -0.10 0.01 0.34 -0.75 4.13 3.62 3naqA1 VAL 173 HB -0.21 0.11 0.11 -0.04 2.12 2.09 3naqA1 VAL 173 HG13 -0.05 -0.02 -0.03 -0.04 0.97 0.83 3naqA1 VAL 173 HG23 -0.55 0.04 0.04 -0.04 0.95 0.44 3naqA1 LYS 174 H -0.09 0.32 -0.35 -0.55 8.42 7.74 3naqA1 LYS 174 HA -0.02 0.06 0.43 -0.75 4.32 4.03 3naqA1 LYS 174 HB2 -0.03 0.03 0.16 -0.04 1.87 1.99 3naqA1 LYS 174 HB3 -0.01 -0.07 0.15 -0.04 1.79 1.82 3naqA1 LYS 174 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 3naqA1 LYS 174 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.38 3naqA1 LYS 174 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 3naqA1 LYS 174 HD3 -0.03 0.06 -0.06 -0.04 1.68 1.62 3naqA1 LYS 174 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 3naqA1 LYS 174 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 3naqA1 GLY 175 H -0.01 0.44 -0.44 -0.55 8.43 7.87 3naqA1 GLY 175 HA2 0.03 0.03 0.31 -0.51 4.01 3.87 3naqA1 GLY 175 HA3 0.02 0.00 0.52 -0.51 4.01 4.05 3naqA1 GLU 176 H 0.02 0.37 -0.11 -0.55 8.60 8.33 3naqA1 GLU 176 HA 0.08 0.09 0.50 -0.75 4.29 4.20 3naqA1 GLU 176 HB2 -0.00 -0.00 0.07 -0.04 2.09 2.12 3naqA1 GLU 176 HB3 0.03 -0.13 0.02 -0.04 1.99 1.86 3naqA1 GLU 176 HG2 0.02 -0.02 -0.07 -0.04 2.34 2.24 3naqA1 GLU 176 HG3 0.01 0.12 -0.22 -0.04 2.34 2.21 3naqA1 TRP 177 H 0.16 0.16 -0.05 -0.55 7.97 7.69 3naqA1 TRP 177 HA -0.02 0.08 0.37 -0.75 4.62 4.30 3naqA1 TRP 177 HB2 -0.01 0.19 -0.09 -0.04 3.23 3.28 3naqA1 TRP 177 HB3 -0.01 -0.02 0.14 -0.04 3.23 3.29 3naqA1 TRP 177 HD1 -0.01 -0.07 -0.12 -0.04 7.22 6.99 3naqA1 TRP 177 HE1 -0.00 -0.03 -0.02 -0.04 10.20 10.10 3naqA1 TRP 177 HE3 -0.01 0.14 0.02 -0.04 7.59 7.69 3naqA1 TRP 177 HZ2 0.00 -0.02 -0.01 -0.04 7.44 7.37 3naqA1 TRP 177 HZ3 -0.00 0.01 -0.01 -0.04 7.13 7.09 3naqA1 TRP 177 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.14 3naqA1 ASN 178 H -0.18 0.28 -0.11 -0.55 8.53 7.97 3naqA1 ASN 178 HA 0.04 0.13 0.79 -0.75 4.76 4.96 3naqA1 ASN 178 HB2 0.02 0.07 -0.11 -0.04 2.88 2.83 3naqA1 ASN 178 HB3 -0.03 0.08 0.09 -0.04 2.79 2.88 3naqA1 ASN 178 HD21 -0.03 0.05 0.02 -0.04 7.03 7.03 3naqA1 ASN 178 HD22 -0.01 0.08 0.01 -0.04 7.74 7.77 3naqA1 VAL 179 H -0.05 0.24 0.04 -0.55 8.24 7.92 3naqA1 VAL 179 HA -0.21 0.13 0.37 -0.75 4.13 3.66 3naqA1 VAL 179 HB 0.00 -0.01 0.13 -0.04 2.12 2.20 3naqA1 VAL 179 HG13 -0.04 0.02 -0.04 -0.04 0.97 0.86 3naqA1 VAL 179 HG23 -0.13 0.02 0.02 -0.04 0.95 0.82 3naqA1 ALA 180 H -0.01 0.09 -0.14 -0.55 8.40 7.79 3naqA1 ALA 180 HA 0.01 0.09 0.27 -0.75 4.34 3.95 3naqA1 ALA 180 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 3naqA1 GLY 181 H -0.02 0.06 -0.36 -0.55 8.43 7.57 3naqA1 GLY 181 HA2 -0.02 0.07 0.33 -0.51 4.01 3.87 3naqA1 GLY 181 HA3 0.00 0.03 0.24 -0.51 4.01 3.77 3naqA1 ILE 182 H 0.01 0.30 -0.41 -0.55 8.25 7.59 3naqA1 ILE 182 HA 0.02 0.17 0.81 -0.75 4.18 4.43 3naqA1 ILE 182 HB -0.08 0.02 0.15 -0.04 1.89 1.93 3naqA1 ILE 182 HG12 -0.09 -0.03 -0.21 -0.04 1.49 1.12 3naqA1 ILE 182 HG13 -0.06 -0.06 -0.26 -0.04 1.21 0.79 3naqA1 ILE 182 HG23 -0.06 0.02 -0.07 -0.04 0.93 0.78 3naqA1 ILE 182 HD13 -0.21 -0.03 -0.07 -0.04 0.88 0.54 3naqA1 ALA 183 H 0.01 0.56 0.20 -0.55 8.40 8.62 3naqA1 ALA 183 HA -0.05 0.08 0.34 -0.75 4.34 3.95 3naqA1 ALA 183 HB3 -0.02 -0.03 0.08 -0.04 1.41 1.41 3naqA1 TYR 184 H 0.27 0.36 -0.27 -0.55 8.29 8.10 3naqA1 TYR 184 HA -0.06 0.01 0.20 -0.75 4.56 3.96 3naqA1 TYR 184 HB2 -0.01 -0.06 0.10 -0.04 3.06 3.05 3naqA1 TYR 184 HB3 -0.02 0.06 0.12 -0.04 2.98 3.08 3naqA1 TYR 184 HD2 -0.01 -0.01 -0.13 -0.04 7.15 6.96 3naqA1 TYR 184 HE2 0.00 0.07 0.01 -0.04 6.85 6.89 3naqA1 ARG 185 H -0.25 0.28 -0.49 -0.55 8.46 7.45 3naqA1 ARG 185 HA -0.12 0.18 0.87 -0.75 4.34 4.52 3naqA1 ARG 185 HB2 -0.39 0.01 0.05 -0.04 1.90 1.52 3naqA1 ARG 185 HB3 -0.22 0.04 0.21 -0.04 1.80 1.79 3naqA1 ARG 185 HG2 -2.31 -0.13 -0.31 -0.04 1.67 -1.13 3naqA1 ARG 185 HG3 -0.66 -0.03 0.00 -0.04 1.67 0.95 3naqA1 ARG 185 HD2 -0.19 0.03 0.08 -0.04 3.22 3.11 3naqA1 ARG 185 HD3 -0.26 0.20 0.06 -0.04 3.22 3.18 3naqA1 ALA 186 H -0.17 0.44 -0.09 -0.55 8.40 8.03 3naqA1 ALA 186 HA 0.02 0.27 0.87 -0.75 4.34 4.74 3naqA1 ALA 186 HB3 -0.06 -0.02 0.01 -0.04 1.41 1.31 3naqA1 TYR 187 H 0.13 0.73 0.34 -0.55 8.29 8.93 3naqA1 TYR 187 HA -0.02 0.06 0.85 -0.75 4.56 4.70 3naqA1 TYR 187 HB2 -0.04 0.09 -0.04 -0.04 3.06 3.03 3naqA1 TYR 187 HB3 -0.03 0.07 -0.02 -0.04 2.98 2.97 3naqA1 TYR 187 HD2 -0.05 0.05 -0.22 -0.04 7.15 6.89 3naqA1 TYR 187 HE2 -0.05 -0.02 -0.06 -0.04 6.85 6.68 3naqA1 ASP 188 H 0.11 0.12 0.14 -0.55 8.40 8.22 3naqA1 ASP 188 HA 0.06 0.07 0.67 -0.75 4.63 4.67 3naqA1 ASP 188 HB2 0.06 0.10 0.08 -0.04 2.71 2.91 3naqA1 ASP 188 HB3 0.06 -0.14 0.08 -0.04 2.70 2.67 3naqA1 LEU 189 H 0.06 0.07 0.14 -0.55 8.37 8.10 3naqA1 LEU 189 HA -0.01 0.15 0.49 -0.75 4.35 4.23 3naqA1 LEU 189 HB2 -0.07 0.01 0.03 -0.04 1.64 1.58 3naqA1 LEU 189 HB3 0.03 -0.03 0.08 -0.04 1.64 1.68 3naqA1 LEU 189 HG -0.09 0.01 -0.21 -0.04 1.64 1.32 3naqA1 LEU 189 HD13 -0.10 0.01 -0.06 -0.04 0.93 0.73 3naqA1 LEU 189 HD23 -0.59 -0.02 -0.07 -0.04 0.89 0.18 3naqA1 GLU 190 H 0.09 -0.07 -0.06 -0.55 8.60 8.01 3naqA1 GLU 190 HA 0.08 0.24 0.33 -0.75 4.29 4.18 3naqA1 GLU 190 HB2 0.08 -0.03 0.16 -0.04 2.09 2.25 3naqA1 GLU 190 HB3 0.05 -0.09 0.05 -0.04 1.99 1.96 3naqA1 GLU 190 HG2 0.04 0.04 -0.12 -0.04 2.34 2.26 3naqA1 GLU 190 HG3 0.05 0.15 0.15 -0.04 2.34 2.65 3naqA1 GLY 191 H 0.04 0.53 0.14 -0.55 8.43 8.59 3naqA1 GLY 191 HA2 0.02 0.02 0.40 -0.51 4.01 3.94 3naqA1 GLY 191 HA3 0.02 0.04 0.36 -0.51 4.01 3.93 3naqA1 LYS 192 H 0.01 0.46 -0.29 -0.55 8.42 8.04 3naqA1 LYS 192 HA -0.03 0.08 0.37 -0.75 4.32 3.98 3naqA1 LYS 192 HB2 -0.04 -0.02 0.00 -0.04 1.87 1.77 3naqA1 LYS 192 HB3 -0.06 -0.07 0.05 -0.04 1.79 1.66 3naqA1 LYS 192 HG2 0.00 0.21 -0.18 -0.04 1.46 1.46 3naqA1 LYS 192 HG3 -0.04 -0.05 -0.01 -0.04 1.46 1.32 3naqA1 LYS 192 HD2 -0.12 -0.04 -0.00 -0.04 1.69 1.48 3naqA1 LYS 192 HD3 -0.04 -0.06 -0.12 -0.04 1.68 1.42 3naqA1 LYS 192 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.95 3naqA1 LYS 192 HE3 -0.05 -0.08 -0.02 -0.04 2.99 2.81 3naqA1 THR 193 H -0.04 0.16 0.27 -0.55 8.28 8.11 3naqA1 THR 193 HA -0.01 0.31 0.99 -0.75 4.39 4.93 3naqA1 THR 193 HB -0.03 0.00 0.35 -0.04 4.32 4.60 3naqA1 THR 193 HG23 -0.01 -0.01 -0.18 -0.04 1.22 0.97 3naqA1 ILE 194 H -0.01 0.64 0.28 -0.55 8.25 8.61 3naqA1 ILE 194 HA -0.04 0.18 0.96 -0.75 4.18 4.53 3naqA1 ILE 194 HB -0.02 -0.05 0.04 -0.04 1.89 1.82 3naqA1 ILE 194 HG12 -0.03 0.10 -0.30 -0.04 1.49 1.22 3naqA1 ILE 194 HG13 -0.06 -0.03 -0.13 -0.04 1.21 0.95 3naqA1 ILE 194 HG23 -0.05 -0.02 -0.18 -0.04 0.93 0.63 3naqA1 ILE 194 HD13 -0.07 0.03 -0.21 -0.04 0.88 0.58 3naqA1 GLY 195 H -0.02 0.73 0.34 -0.55 8.43 8.93 3naqA1 GLY 195 HA2 0.04 0.31 0.98 -0.51 4.01 4.83 3naqA1 GLY 195 HA3 0.02 -0.01 0.27 -0.51 4.01 3.78 3naqA1 THR 196 H 0.09 0.56 0.32 -0.55 8.28 8.70 3naqA1 THR 196 HA 0.03 0.19 1.17 -0.75 4.39 5.02 3naqA1 THR 196 HB 0.02 -0.03 0.04 -0.04 4.32 4.32 3naqA1 THR 196 HG23 0.11 -0.00 0.05 -0.04 1.22 1.33 3naqA1 VAL 197 H 0.06 0.77 0.31 -0.55 8.24 8.84 3naqA1 VAL 197 HA 0.16 0.04 0.73 -0.75 4.13 4.30 3naqA1 VAL 197 HB 0.12 -0.11 0.24 -0.04 2.12 2.33 3naqA1 VAL 197 HG13 0.19 -0.02 -0.06 -0.04 0.97 1.04 3naqA1 VAL 197 HG23 0.17 0.03 -0.10 -0.04 0.95 1.02 3naqA1 GLY 198 H 0.16 0.63 0.22 -0.55 8.43 8.89 3naqA1 GLY 198 HA2 0.08 -0.14 0.51 -0.51 4.01 3.95 3naqA1 GLY 198 HA3 0.08 0.24 0.66 -0.51 4.01 4.48 3naqA1 ALA 199 H 0.08 0.06 -0.02 -0.55 8.40 7.97 3naqA1 ALA 199 HA 0.03 0.04 0.61 -0.75 4.34 4.27 3naqA1 ALA 199 HB3 0.08 0.05 -0.10 -0.04 1.41 1.40 3naqA1 GLY 200 H 0.03 0.17 0.01 -0.55 8.43 8.09 3naqA1 GLY 200 HA2 0.01 0.25 0.72 -0.51 4.01 4.48 3naqA1 GLY 200 HA3 0.02 -0.00 0.40 -0.51 4.01 3.92 3naqA1 ARG 201 H 0.01 0.17 0.12 -0.55 8.46 8.20 3naqA1 ARG 201 HA -0.01 0.16 0.16 -0.75 4.34 3.90 3naqA1 ARG 201 HB2 0.01 -0.08 0.15 -0.04 1.90 1.94 3naqA1 ARG 201 HB3 0.01 0.06 0.03 -0.04 1.80 1.85 3naqA1 ARG 201 HG2 0.00 0.09 0.03 -0.04 1.67 1.75 3naqA1 ARG 201 HG3 0.01 -0.04 0.10 -0.04 1.67 1.70 3naqA1 ARG 201 HD2 0.02 0.00 0.03 -0.04 3.22 3.22 3naqA1 ARG 201 HD3 0.02 0.00 0.05 -0.04 3.22 3.25 3naqA1 ILE 202 H 0.01 0.04 -0.10 -0.55 8.25 7.65 3naqA1 ILE 202 HA 0.00 0.12 0.35 -0.75 4.18 3.89 3naqA1 ILE 202 HB 0.02 -0.02 0.04 -0.04 1.89 1.88 3naqA1 ILE 202 HG12 0.02 0.11 0.07 -0.04 1.49 1.65 3naqA1 ILE 202 HG13 0.02 -0.13 0.03 -0.04 1.21 1.09 3naqA1 ILE 202 HG23 0.00 0.03 -0.19 -0.04 0.93 0.74 3naqA1 ILE 202 HD13 0.04 0.02 -0.06 -0.04 0.88 0.84 3naqA1 GLY 203 H 0.01 -0.04 -0.36 -0.55 8.43 7.50 3naqA1 GLY 203 HA2 -0.01 0.09 0.25 -0.51 4.01 3.83 3naqA1 GLY 203 HA3 0.00 0.09 0.26 -0.51 4.01 3.86 3naqA1 LYS 204 H -0.03 0.56 -0.33 -0.55 8.42 8.07 3naqA1 LYS 204 HA -0.09 0.05 0.44 -0.75 4.32 3.96 3naqA1 LYS 204 HB2 -0.03 0.07 0.07 -0.04 1.87 1.93 3naqA1 LYS 204 HB3 -0.05 -0.03 -0.08 -0.04 1.79 1.59 3naqA1 LYS 204 HG2 -0.12 -0.04 -0.01 -0.04 1.46 1.25 3naqA1 LYS 204 HG3 -0.08 0.14 -0.06 -0.04 1.46 1.42 3naqA1 LYS 204 HD2 -0.04 -0.03 -0.07 -0.04 1.69 1.51 3naqA1 LYS 204 HD3 -0.06 -0.06 -0.03 -0.04 1.68 1.48 3naqA1 LYS 204 HE2 -0.03 0.23 -0.01 -0.04 2.99 3.14 3naqA1 LYS 204 HE3 -0.02 -0.11 -0.39 -0.04 2.99 2.43 3naqA1 LEU 205 H -0.02 0.54 -0.08 -0.55 8.37 8.26 3naqA1 LEU 205 HA -0.02 0.04 0.41 -0.75 4.35 4.03 3naqA1 LEU 205 HB2 -0.01 0.07 0.10 -0.04 1.64 1.76 3naqA1 LEU 205 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.53 3naqA1 LEU 205 HG -0.01 0.17 0.07 -0.04 1.64 1.82 3naqA1 LEU 205 HD13 -0.01 -0.05 -0.25 -0.04 0.93 0.58 3naqA1 LEU 205 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.81 3naqA1 LEU 206 H -0.02 0.49 -0.20 -0.55 8.37 8.10 3naqA1 LEU 206 HA -0.02 0.04 0.51 -0.75 4.35 4.12 3naqA1 LEU 206 HB2 -0.03 -0.06 0.09 -0.04 1.64 1.59 3naqA1 LEU 206 HB3 -0.03 0.13 0.14 -0.04 1.64 1.84 3naqA1 LEU 206 HG -0.04 0.05 -0.34 -0.04 1.64 1.26 3naqA1 LEU 206 HD13 -0.06 0.00 -0.04 -0.04 0.93 0.78 3naqA1 LEU 206 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.69 3naqA1 LEU 207 H -0.04 0.52 -0.12 -0.55 8.37 8.18 3naqA1 LEU 207 HA -0.02 0.04 0.33 -0.75 4.35 3.95 3naqA1 LEU 207 HB2 -0.08 0.07 0.15 -0.04 1.64 1.74 3naqA1 LEU 207 HB3 -0.05 -0.01 -0.01 -0.04 1.64 1.53 3naqA1 LEU 207 HG -0.05 0.19 0.06 -0.04 1.64 1.81 3naqA1 LEU 207 HD13 -0.21 -0.04 -0.14 -0.04 0.93 0.49 3naqA1 LEU 207 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.75 3naqA1 GLN 208 H -0.02 0.44 -0.21 -0.55 8.47 8.13 3naqA1 GLN 208 HA -0.00 0.06 0.44 -0.75 4.36 4.10 3naqA1 GLN 208 HB2 -0.01 0.08 0.14 -0.04 2.15 2.33 3naqA1 GLN 208 HB3 -0.01 -0.03 0.02 -0.04 2.02 1.96 3naqA1 GLN 208 HG2 -0.02 -0.01 -0.00 -0.04 2.40 2.32 3naqA1 GLN 208 HG3 -0.03 0.20 0.06 -0.04 2.39 2.57 3naqA1 GLN 208 HE21 -0.02 -0.05 -0.04 -0.04 6.97 6.81 3naqA1 GLN 208 HE22 -0.02 0.02 -0.04 -0.04 7.69 7.61 3naqA1 ARG 209 H 0.01 0.37 -0.30 -0.55 8.46 7.98 3naqA1 ARG 209 HA 0.06 0.05 0.47 -0.75 4.34 4.16 3naqA1 ARG 209 HB2 0.01 0.08 0.14 -0.04 1.90 2.09 3naqA1 ARG 209 HB3 0.07 -0.05 0.04 -0.04 1.80 1.81 3naqA1 ARG 209 HG2 0.03 -0.04 0.01 -0.04 1.67 1.62 3naqA1 ARG 209 HG3 0.01 -0.02 -0.03 -0.04 1.67 1.59 3naqA1 ARG 209 HD2 -0.01 0.06 -0.16 -0.04 3.22 3.07 3naqA1 ARG 209 HD3 -0.00 -0.05 -0.08 -0.04 3.22 3.05 3naqA1 LEU 210 H 0.03 0.40 -0.19 -0.55 8.37 8.06 3naqA1 LEU 210 HA 0.15 0.02 0.59 -0.75 4.35 4.36 3naqA1 LEU 210 HB2 0.01 0.06 0.09 -0.04 1.64 1.76 3naqA1 LEU 210 HB3 0.01 -0.04 -0.03 -0.04 1.64 1.54 3naqA1 LEU 210 HG -0.07 0.03 -0.07 -0.04 1.64 1.49 3naqA1 LEU 210 HD13 -0.05 -0.03 -0.17 -0.04 0.93 0.63 3naqA1 LEU 210 HD23 -0.26 -0.01 -0.05 -0.04 0.89 0.54 3naqA1 LYS 211 H 0.07 0.34 -0.25 -0.55 8.42 8.02 3naqA1 LYS 211 HA 0.05 0.07 0.32 -0.75 4.32 4.01 3naqA1 LYS 211 HB2 0.02 -0.01 0.27 -0.04 1.87 2.12 3naqA1 LYS 211 HB3 0.03 0.13 0.21 -0.04 1.79 2.11 3naqA1 LYS 211 HG2 0.01 0.07 0.09 -0.04 1.46 1.58 3naqA1 LYS 211 HG3 0.01 -0.09 -0.30 -0.04 1.46 1.04 3naqA1 LYS 211 HD2 0.02 -0.07 0.03 -0.04 1.69 1.63 3naqA1 LYS 211 HD3 0.02 0.02 -0.30 -0.04 1.68 1.38 3naqA1 LYS 211 HE2 0.00 0.04 -0.03 -0.04 2.99 2.97 3naqA1 LYS 211 HE3 0.00 -0.09 -0.07 -0.04 2.99 2.79 3naqA1 PRO 212 HA -0.03 0.09 0.40 -0.51 4.44 4.39 3naqA1 PRO 212 HB2 -0.24 -0.01 -0.02 -0.04 2.28 1.96 3naqA1 PRO 212 HB3 -0.09 -0.03 0.09 -0.04 2.02 1.95 3naqA1 PRO 212 HG2 -0.18 0.07 -0.03 -0.04 2.03 1.85 3naqA1 PRO 212 HG3 -0.07 -0.04 0.04 -0.04 2.03 1.92 3naqA1 PRO 212 HD2 0.12 0.19 -0.45 -0.04 3.68 3.49 3naqA1 PRO 212 HD3 0.02 0.12 0.08 -0.04 3.65 3.82 3naqA1 PHE 213 H 0.29 0.56 -0.37 -0.55 8.34 8.26 3naqA1 PHE 213 HA -0.01 0.06 0.56 -0.75 4.62 4.47 3naqA1 PHE 213 HB2 -0.01 0.18 0.05 -0.04 3.15 3.32 3naqA1 PHE 213 HB3 -0.01 -0.11 -0.02 -0.04 3.06 2.88 3naqA1 PHE 213 HD2 -0.02 0.04 0.05 -0.04 7.28 7.31 3naqA1 PHE 213 HE2 -0.02 0.05 0.01 -0.04 7.38 7.37 3naqA1 PHE 213 HZ -0.03 -0.06 -0.03 -0.04 7.32 7.16 3naqA1 GLY 214 H 0.09 0.42 -0.22 -0.55 8.43 8.17 3naqA1 GLY 214 HA2 0.04 0.09 0.29 -0.51 4.01 3.92 3naqA1 GLY 214 HA3 0.04 0.01 0.39 -0.51 4.01 3.95 3naqA1 CYS 215 H 0.07 0.12 -0.04 -0.55 8.50 8.11 3naqA1 CYS 215 HA 0.03 0.03 0.62 -0.75 4.58 4.50 3naqA1 CYS 215 HB2 0.03 -0.06 -0.12 -0.04 2.97 2.78 3naqA1 CYS 215 HB3 0.01 0.21 0.03 -0.04 2.97 3.17 3naqA1 ASN 216 H 0.01 0.70 0.10 -0.55 8.53 8.79 3naqA1 ASN 216 HA 0.02 0.13 0.78 -0.75 4.76 4.94 3naqA1 ASN 216 HB2 0.01 0.05 0.02 -0.04 2.88 2.91 3naqA1 ASN 216 HB3 0.00 -0.02 0.13 -0.04 2.79 2.86 3naqA1 ASN 216 HD21 0.00 -0.04 -0.06 -0.04 7.03 6.90 3naqA1 ASN 216 HD22 -0.00 0.02 0.00 -0.04 7.74 7.72 3naqA1 LEU 217 H 0.04 0.31 0.03 -0.55 8.37 8.21 3naqA1 LEU 217 HA 0.03 0.23 0.70 -0.75 4.35 4.56 3naqA1 LEU 217 HB2 0.06 0.02 -0.10 -0.04 1.64 1.57 3naqA1 LEU 217 HB3 0.05 -0.06 -0.09 -0.04 1.64 1.50 3naqA1 LEU 217 HG 0.03 0.09 -0.22 -0.04 1.64 1.51 3naqA1 LEU 217 HD13 0.03 0.04 -0.13 -0.04 0.93 0.82 3naqA1 LEU 217 HD23 0.01 -0.01 -0.19 -0.04 0.89 0.65 3naqA1 LEU 218 H 0.06 0.81 0.52 -0.55 8.37 9.20 3naqA1 LEU 218 HA 0.10 0.27 1.01 -0.75 4.35 4.98 3naqA1 LEU 218 HB2 0.03 -0.06 0.03 -0.04 1.64 1.60 3naqA1 LEU 218 HB3 -0.00 -0.04 0.01 -0.04 1.64 1.57 3naqA1 LEU 218 HG 0.02 0.08 -0.28 -0.04 1.64 1.42 3naqA1 LEU 218 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.74 3naqA1 LEU 218 HD23 0.01 0.03 -0.15 -0.04 0.89 0.73 3naqA1 TYR 219 H 0.06 0.60 0.29 -0.55 8.29 8.69 3naqA1 TYR 219 HA 0.04 0.24 0.76 -0.75 4.56 4.85 3naqA1 TYR 219 HB2 0.07 0.02 -0.04 -0.04 3.06 3.07 3naqA1 TYR 219 HB3 0.05 0.05 -0.17 -0.04 2.98 2.87 3naqA1 TYR 219 HD2 0.11 0.01 -0.40 -0.04 7.15 6.83 3naqA1 TYR 219 HE2 0.12 0.11 -0.25 -0.04 6.85 6.79 3naqA1 HIS 220 H 0.18 0.67 0.31 -0.55 8.41 9.02 3naqA1 HIS 220 HA -0.35 0.18 0.86 -0.75 4.63 4.56 3naqA1 HIS 220 HB2 -0.17 0.12 -0.02 -0.04 3.26 3.15 3naqA1 HIS 220 HB3 -0.03 -0.06 0.15 -0.04 3.20 3.22 3naqA1 HIS 220 HD2 0.02 -0.12 -0.18 -0.04 6.97 6.63 3naqA1 HIS 220 HE1 -0.06 0.19 0.11 -0.04 7.75 7.95 3naqA1 ASP 221 H -0.36 0.47 0.14 -0.55 8.40 8.11 3naqA1 ASP 221 HA -0.11 0.03 0.57 -0.75 4.63 4.36 3naqA1 ASP 221 HB2 0.21 0.07 -0.38 -0.04 2.71 2.58 3naqA1 ASP 221 HB3 0.21 0.28 -0.14 -0.04 2.70 3.00 3naqA1 ARG 222 H -0.01 0.11 0.14 -0.55 8.46 8.15 3naqA1 ARG 222 HA -0.00 0.13 0.49 -0.75 4.34 4.21 3naqA1 ARG 222 HB2 0.01 -0.02 0.06 -0.04 1.90 1.90 3naqA1 ARG 222 HB3 0.01 0.06 0.08 -0.04 1.80 1.91 3naqA1 ARG 222 HG2 0.02 0.05 0.05 -0.04 1.67 1.75 3naqA1 ARG 222 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 3naqA1 ARG 222 HD2 0.03 -0.00 0.04 -0.04 3.22 3.25 3naqA1 ARG 222 HD3 0.02 -0.07 0.09 -0.04 3.22 3.22 3naqA1 LEU 223 H 0.03 0.04 -0.40 -0.55 8.37 7.50 3naqA1 LEU 223 HA -0.07 0.16 0.78 -0.75 4.35 4.46 3naqA1 LEU 223 HB2 -0.01 -0.02 -0.16 -0.04 1.64 1.41 3naqA1 LEU 223 HB3 0.01 -0.08 -0.00 -0.04 1.64 1.53 3naqA1 LEU 223 HG -0.03 0.19 -0.27 -0.04 1.64 1.49 3naqA1 LEU 223 HD13 -0.05 -0.02 0.04 -0.04 0.93 0.86 3naqA1 LEU 223 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 3naqA1 GLN 224 H -0.30 0.14 0.06 -0.55 8.47 7.82 3naqA1 GLN 224 HA -0.35 0.04 0.54 -0.75 4.36 3.84 3naqA1 GLN 224 HB2 -0.75 -0.02 0.08 -0.04 2.15 1.42 3naqA1 GLN 224 HB3 -0.25 0.01 -0.02 -0.04 2.02 1.72 3naqA1 GLN 224 HG2 -0.08 0.28 0.00 -0.04 2.40 2.55 3naqA1 GLN 224 HG3 -0.55 -0.07 0.05 -0.04 2.39 1.78 3naqA1 GLN 224 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 3naqA1 GLN 224 HE22 0.05 -0.02 0.03 -0.04 7.69 7.71 3naqA1 MET 225 H 0.26 0.10 0.07 -0.55 8.47 8.36 3naqA1 MET 225 HA -0.02 0.08 0.63 -0.75 4.52 4.46 3naqA1 MET 225 HB2 -0.04 0.03 -0.06 -0.04 2.15 2.04 3naqA1 MET 225 HB3 -0.07 -0.06 0.02 -0.04 2.03 1.88 3naqA1 MET 225 HG2 -0.12 0.03 -0.02 -0.04 2.63 2.48 3naqA1 MET 225 HG3 -0.31 -0.01 -0.02 -0.04 2.56 2.17 3naqA1 MET 225 HE3 -0.41 0.01 -0.21 -0.04 2.10 1.45 3naqA1 ALA 226 H -0.02 0.09 0.10 -0.55 8.40 8.02 3naqA1 ALA 226 HA -0.02 0.18 0.41 -0.75 4.34 4.16 3naqA1 ALA 226 HB3 -0.02 0.00 0.12 -0.04 1.41 1.48 3naqA1 PRO 227 HA 0.02 0.14 0.38 -0.51 4.44 4.47 3naqA1 PRO 227 HB2 0.00 0.05 0.01 -0.04 2.28 2.30 3naqA1 PRO 227 HB3 0.01 0.09 0.11 -0.04 2.02 2.19 3naqA1 PRO 227 HG2 -0.00 0.07 0.09 -0.04 2.03 2.15 3naqA1 PRO 227 HG3 -0.01 0.09 0.11 -0.04 2.03 2.18 3naqA1 PRO 227 HD2 -0.01 0.04 0.18 -0.04 3.68 3.85 3naqA1 PRO 227 HD3 -0.01 0.14 0.24 -0.04 3.65 3.98 3naqA1 GLU 228 H -0.00 0.10 -0.25 -0.55 8.60 7.90 3naqA1 GLU 228 HA 0.00 0.12 0.42 -0.75 4.29 4.08 3naqA1 LEU 229 H -0.01 0.16 -0.26 -0.55 8.37 7.72 3naqA1 LEU 229 HA -0.02 0.10 0.36 -0.75 4.35 4.03 3naqA1 LEU 229 HB2 -0.03 -0.09 0.08 -0.04 1.64 1.56 3naqA1 LEU 229 HB3 -0.05 0.05 -0.08 -0.04 1.64 1.51 3naqA1 LEU 229 HG -0.03 0.01 -0.01 -0.04 1.64 1.57 3naqA1 LEU 229 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.82 3naqA1 LEU 229 HD23 -0.05 0.01 -0.02 -0.04 0.89 0.79 3naqA1 GLU 230 H 0.00 0.47 -0.17 -0.55 8.60 8.35 3naqA1 GLU 230 HA 0.02 0.01 0.53 -0.75 4.29 4.10 3naqA1 GLU 230 HB2 0.05 0.01 0.10 -0.04 2.09 2.22 3naqA1 GLU 230 HB3 0.09 0.11 -0.01 -0.04 1.99 2.14 3naqA1 GLU 230 HG2 0.25 0.09 -0.02 -0.04 2.34 2.61 3naqA1 GLU 230 HG3 0.09 -0.08 -0.11 -0.04 2.34 2.21 3naqA1 LYS 231 H 0.01 0.49 -0.20 -0.55 8.42 8.17 3naqA1 LYS 231 HA 0.02 0.07 0.38 -0.75 4.32 4.04 3naqA1 LYS 231 HB2 0.01 -0.02 0.07 -0.04 1.87 1.89 3naqA1 LYS 231 HB3 0.01 -0.01 0.11 -0.04 1.79 1.86 3naqA1 GLU 232 H -0.00 0.35 -0.20 -0.55 8.60 8.20 3naqA1 GLU 232 HA 0.00 0.05 0.31 -0.75 4.29 3.90 3naqA1 GLU 232 HB2 -0.01 -0.02 0.18 -0.04 2.09 2.20 3naqA1 GLU 232 HB3 -0.01 -0.02 -0.04 -0.04 1.99 1.88 3naqA1 GLU 232 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.30 3naqA1 GLU 232 HG3 -0.00 0.07 0.06 -0.04 2.34 2.43 3naqA1 THR 233 H -0.01 0.44 -0.13 -0.55 8.28 8.03 3naqA1 THR 233 HA 0.00 0.13 0.64 -0.75 4.39 4.40 3naqA1 THR 233 HB -0.02 0.01 -0.05 -0.04 4.32 4.22 3naqA1 THR 233 HG23 -0.05 0.00 -0.09 -0.04 1.22 1.05 3naqA1 GLY 234 H 0.02 0.28 -0.38 -0.55 8.43 7.80 3naqA1 GLY 234 HA2 0.03 0.02 0.31 -0.51 4.01 3.87 3naqA1 GLY 234 HA3 0.03 0.06 0.57 -0.51 4.01 4.16 3naqA1 ALA 235 H 0.03 -0.04 -0.27 -0.55 8.40 7.58 3naqA1 ALA 235 HA 0.11 0.29 0.44 -0.75 4.34 4.42 3naqA1 ALA 235 HB3 0.07 -0.04 -0.16 -0.04 1.41 1.23 3naqA1 LYS 236 H 0.17 0.65 0.36 -0.55 8.42 9.05 3naqA1 LYS 236 HA 0.16 0.03 0.73 -0.75 4.32 4.49 3naqA1 LYS 236 HB2 0.07 0.05 0.01 -0.04 1.87 1.96 3naqA1 LYS 236 HB3 0.07 0.13 0.20 -0.04 1.79 2.15 3naqA1 LYS 236 HG2 0.01 -0.02 -0.25 -0.04 1.46 1.15 3naqA1 LYS 236 HG3 0.05 -0.04 -0.00 -0.04 1.46 1.42 3naqA1 PHE 237 H 0.17 0.13 0.15 -0.55 8.34 8.24 3naqA1 PHE 237 HA -0.95 0.19 0.56 -0.75 4.62 3.66 3naqA1 PHE 237 HB2 -0.31 -0.03 0.07 -0.04 3.15 2.85 3naqA1 PHE 237 HB3 -0.14 -0.00 0.12 -0.04 3.06 3.00 3naqA1 PHE 237 HD2 -0.59 0.00 -0.13 -0.04 7.28 6.52 3naqA1 PHE 237 HE2 -0.14 -0.05 -0.13 -0.04 7.38 7.02 3naqA1 PHE 237 HZ -0.11 0.11 -0.10 -0.04 7.32 7.17 3naqA1 VAL 238 H -0.81 0.72 0.32 -0.55 8.24 7.91 3naqA1 VAL 238 HA -0.30 0.12 0.91 -0.75 4.13 4.10 3naqA1 VAL 238 HB -0.20 -0.03 0.00 -0.04 2.12 1.85 3naqA1 VAL 238 HG13 -0.14 0.01 -0.11 -0.04 0.97 0.69 3naqA1 VAL 238 HG23 -0.12 0.06 -0.20 -0.04 0.95 0.65 3naqA1 GLU 239 H -0.33 0.22 0.03 -0.55 8.60 7.97 3naqA1 GLU 239 HA -0.39 0.08 0.40 -0.75 4.29 3.62 3naqA1 GLU 239 HB2 0.06 0.03 0.07 -0.04 2.09 2.22 3naqA1 GLU 239 HB3 -0.05 -0.02 0.09 -0.04 1.99 1.97 3naqA1 GLU 239 HG2 0.05 0.02 -0.05 -0.04 2.34 2.32 3naqA1 GLU 239 HG3 0.02 -0.03 -0.35 -0.04 2.34 1.94 3naqA1 ASP 240 H -0.14 0.13 -0.17 -0.55 8.40 7.67 3naqA1 ASP 240 HA -0.11 0.13 0.65 -0.75 4.63 4.55 3naqA1 ASP 240 HB2 -0.06 0.07 0.05 -0.04 2.71 2.73 3naqA1 ASP 240 HB3 -0.09 -0.01 0.14 -0.04 2.70 2.69 3naqA1 LEU 241 H -0.36 0.24 0.15 -0.55 8.37 7.85 3naqA1 LEU 241 HA -0.39 0.13 0.38 -0.75 4.35 3.71 3naqA1 LEU 241 HB2 -0.91 0.04 0.08 -0.04 1.64 0.80 3naqA1 LEU 241 HB3 -0.31 -0.00 0.08 -0.04 1.64 1.38 3naqA1 LEU 241 HG -0.17 0.03 -0.14 -0.04 1.64 1.33 3naqA1 LEU 241 HD13 -0.11 -0.00 -0.01 -0.04 0.93 0.77 3naqA1 LEU 241 HD23 -0.12 0.00 -0.06 -0.04 0.89 0.67 3naqA1 ASN 242 H -0.15 0.04 -0.19 -0.55 8.53 7.69 3naqA1 ASN 242 HA -0.10 0.16 0.37 -0.75 4.76 4.43 3naqA1 ASN 242 HB2 -0.08 -0.06 0.02 -0.04 2.88 2.72 3naqA1 ASN 242 HB3 -0.07 0.11 0.01 -0.04 2.79 2.79 3naqA1 GLU 243 H -0.10 -0.02 -0.44 -0.55 8.60 7.50 3naqA1 GLU 243 HA -0.05 0.15 0.64 -0.75 4.29 4.27 3naqA1 GLU 243 HB2 -0.06 -0.09 0.06 -0.04 2.09 1.95 3naqA1 GLU 243 HB3 -0.09 0.07 0.07 -0.04 1.99 2.00 3naqA1 GLU 243 HG2 -0.05 0.07 -0.33 -0.04 2.34 1.99 3naqA1 GLU 243 HG3 -0.04 0.02 0.01 -0.04 2.34 2.29 3naqA1 MET 244 H -0.12 0.31 -0.14 -0.55 8.47 7.98 3naqA1 MET 244 HA -0.06 0.06 0.32 -0.75 4.52 4.09 3naqA1 MET 244 HB2 -0.12 -0.04 -0.01 -0.04 2.15 1.95 3naqA1 MET 244 HB3 -0.09 0.02 0.05 -0.04 2.03 1.98 3naqA1 MET 244 HG2 -0.02 0.04 -0.30 -0.04 2.63 2.31 3naqA1 MET 244 HG3 -0.04 0.01 -0.09 -0.04 2.56 2.40 3naqA1 MET 244 HE3 0.04 0.01 -0.28 -0.04 2.10 1.83 3naqA1 LEU 245 H -0.06 0.45 -0.12 -0.55 8.37 8.09 3naqA1 LEU 245 HA 0.01 -0.03 0.07 -0.75 4.35 3.64 3naqA1 LEU 245 HB2 -0.04 0.06 0.03 -0.04 1.64 1.65 3naqA1 LEU 245 HB3 0.04 0.03 -0.10 -0.04 1.64 1.57 3naqA1 LEU 245 HG -0.04 0.08 0.00 -0.04 1.64 1.64 3naqA1 LEU 245 HD13 -0.11 -0.03 -0.11 -0.04 0.93 0.64 3naqA1 LEU 245 HD23 0.15 -0.02 -0.09 -0.04 0.89 0.89 3naqA1 PRO 246 HA 0.00 0.04 0.50 -0.51 4.44 4.48 3naqA1 PRO 246 HB2 -0.02 -0.02 -0.08 -0.04 2.28 2.13 3naqA1 PRO 246 HB3 -0.00 0.13 0.11 -0.04 2.02 2.22 3naqA1 PRO 246 HG2 -0.03 0.02 0.06 -0.04 2.03 2.04 3naqA1 PRO 246 HG3 -0.01 0.05 0.00 -0.04 2.03 2.03 3naqA1 PRO 246 HD2 -0.04 0.20 -0.51 -0.04 3.68 3.29 3naqA1 PRO 246 HD3 -0.04 -0.07 -0.04 -0.04 3.65 3.46 3naqA1 LYS 247 H -0.02 0.36 -0.41 -0.55 8.42 7.80 3naqA1 LYS 247 HA -0.02 0.07 0.60 -0.75 4.32 4.22 3naqA1 LYS 247 HB2 -0.02 0.15 0.07 -0.04 1.87 2.02 3naqA1 LYS 247 HB3 -0.02 -0.09 0.07 -0.04 1.79 1.71 3naqA1 LYS 247 HG2 -0.02 -0.05 0.01 -0.04 1.46 1.35 3naqA1 LYS 247 HG3 -0.03 0.09 -0.01 -0.04 1.46 1.48 3naqA1 LYS 247 HD2 -0.03 0.03 -0.05 -0.04 1.69 1.60 3naqA1 LYS 247 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.54 3naqA1 LYS 247 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.92 3naqA1 LYS 247 HE3 -0.03 -0.10 -0.05 -0.04 2.99 2.77 3naqA1 CYS 248 H -0.02 0.39 -0.30 -0.55 8.50 8.02 3naqA1 CYS 248 HA -0.03 0.01 0.33 -0.75 4.58 4.14 3naqA1 CYS 248 HB2 -0.01 0.06 0.01 -0.04 2.97 2.98 3naqA1 CYS 248 HB3 -0.03 0.14 -0.16 -0.04 2.97 2.89 3naqA1 ASP 249 H -0.05 0.32 0.42 -0.55 8.40 8.54 3naqA1 ASP 249 HA -0.10 0.13 0.69 -0.75 4.63 4.60 3naqA1 ASP 249 HB2 -0.08 0.02 0.22 -0.04 2.71 2.83 3naqA1 ASP 249 HB3 -0.13 0.03 0.09 -0.04 2.70 2.65 3naqA1 VAL 250 H -0.06 0.42 0.29 -0.55 8.24 8.34 3naqA1 VAL 250 HA -0.09 0.37 1.03 -0.75 4.13 4.69 3naqA1 VAL 250 HB -0.08 -0.12 0.11 -0.04 2.12 1.99 3naqA1 VAL 250 HG13 -0.11 -0.03 -0.17 -0.04 0.97 0.62 3naqA1 VAL 250 HG23 -0.10 0.01 -0.15 -0.04 0.95 0.67 3naqA1 ILE 251 H -0.09 0.78 0.40 -0.55 8.25 8.79 3naqA1 ILE 251 HA -0.03 0.24 1.01 -0.75 4.18 4.64 3naqA1 ILE 251 HB -0.10 -0.02 0.13 -0.04 1.89 1.86 3naqA1 ILE 251 HG12 0.03 -0.01 -0.03 -0.04 1.49 1.43 3naqA1 ILE 251 HG13 -0.02 0.05 -0.32 -0.04 1.21 0.88 3naqA1 ILE 251 HG23 -0.01 -0.05 -0.19 -0.04 0.93 0.64 3naqA1 ILE 251 HD13 0.12 0.01 -0.07 -0.04 0.88 0.90 3naqA1 VAL 252 H -0.03 0.73 0.38 -0.55 8.24 8.77 3naqA1 VAL 252 HA -0.12 0.24 1.09 -0.75 4.13 4.58 3naqA1 VAL 252 HB -0.03 -0.05 0.12 -0.04 2.12 2.12 3naqA1 VAL 252 HG13 -0.06 -0.02 -0.14 -0.04 0.97 0.71 3naqA1 VAL 252 HG23 -0.08 0.03 -0.22 -0.04 0.95 0.64 3naqA1 ILE 253 H -0.12 0.66 0.42 -0.55 8.25 8.66 3naqA1 ILE 253 HA 0.00 0.10 0.75 -0.75 4.18 4.27 3naqA1 ILE 253 HB -0.07 -0.17 0.32 -0.04 1.89 1.93 3naqA1 ILE 253 HG12 -0.23 0.19 0.00 -0.04 1.49 1.41 3naqA1 ILE 253 HG13 -0.23 -0.03 -0.04 -0.04 1.21 0.88 3naqA1 ILE 253 HG23 0.04 -0.02 0.00 -0.04 0.93 0.91 3naqA1 ILE 253 HD13 -0.31 0.01 -0.18 -0.04 0.88 0.36 3naqA1 ASN 254 H 0.05 0.67 0.31 -0.55 8.53 9.02 3naqA1 ASN 254 HA 0.02 0.06 0.70 -0.75 4.76 4.79 3naqA1 ASN 254 HB2 0.04 0.31 -0.09 -0.04 2.88 3.10 3naqA1 ASN 254 HB3 0.03 -0.29 0.07 -0.04 2.79 2.57 3naqA1 ASN 254 HD21 -0.01 0.00 -0.21 -0.04 7.03 6.76 3naqA1 ASN 254 HD22 0.01 0.13 -0.17 -0.04 7.74 7.66 3naqA1 MET 255 H 0.06 0.12 0.05 -0.55 8.47 8.15 3naqA1 MET 255 HA 0.05 0.15 0.92 -0.75 4.52 4.89 3naqA1 MET 255 HB2 0.08 0.09 -0.07 -0.04 2.15 2.21 3naqA1 MET 255 HB3 0.07 -0.01 0.13 -0.04 2.03 2.18 3naqA1 MET 255 HG2 0.11 -0.02 -0.14 -0.04 2.63 2.54 3naqA1 MET 255 HG3 0.10 0.14 -0.49 -0.04 2.56 2.27 3naqA1 MET 255 HE3 0.14 0.02 -0.05 -0.04 2.10 2.17 3naqA1 PRO 256 HA 0.04 0.09 0.63 -0.51 4.44 4.69 3naqA1 PRO 256 HB2 0.02 0.13 -0.10 -0.04 2.28 2.28 3naqA1 PRO 256 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 3naqA1 PRO 256 HG2 0.02 0.02 0.00 -0.04 2.03 2.03 3naqA1 PRO 256 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 3naqA1 PRO 256 HD2 0.04 0.09 0.23 -0.04 3.68 3.99 3naqA1 PRO 256 HD3 0.03 0.11 0.09 -0.04 3.65 3.84 3naqA1 LEU 257 H 0.03 0.14 0.06 -0.55 8.37 8.05 3naqA1 LEU 257 HA 0.05 0.06 0.53 -0.75 4.35 4.24 3naqA1 LEU 257 HB2 0.04 -0.06 0.03 -0.04 1.64 1.61 3naqA1 LEU 257 HB3 0.03 0.02 0.13 -0.04 1.64 1.78 3naqA1 LEU 257 HG 0.03 0.07 -0.24 -0.04 1.64 1.45 3naqA1 LEU 257 HD13 0.05 -0.02 -0.26 -0.04 0.93 0.66 3naqA1 LEU 257 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 3naqA1 THR 258 H 0.04 0.12 0.10 -0.55 8.28 7.99 3naqA1 THR 258 HA 0.01 0.27 0.73 -0.75 4.39 4.65 3naqA1 THR 258 HB 0.01 -0.01 0.15 -0.04 4.32 4.43 3naqA1 THR 258 HG23 0.01 0.05 -0.23 -0.04 1.22 1.01 3naqA1 GLU 259 H 0.01 0.21 0.12 -0.55 8.60 8.40 3naqA1 GLU 259 HA 0.01 0.12 0.48 -0.75 4.29 4.15 3naqA1 LYS 260 H 0.02 -0.00 -0.22 -0.55 8.42 7.66 3naqA1 LYS 260 HA 0.01 0.17 0.40 -0.75 4.32 4.15 3naqA1 LYS 260 HB2 0.01 -0.00 0.05 -0.04 1.87 1.89 3naqA1 LYS 260 HB3 0.02 -0.07 0.02 -0.04 1.79 1.73 3naqA1 THR 261 H 0.03 -0.06 -0.17 -0.55 8.28 7.54 3naqA1 THR 261 HA 0.05 0.18 0.56 -0.75 4.39 4.42 3naqA1 THR 261 HB 0.10 -0.01 0.08 -0.04 4.32 4.45 3naqA1 THR 261 HG23 0.06 -0.01 -0.04 -0.04 1.22 1.19 3naqA1 ARG 262 H 0.04 0.38 -0.23 -0.55 8.46 8.10 3naqA1 ARG 262 HA 0.06 -0.01 0.32 -0.75 4.34 3.96 3naqA1 ARG 262 HB2 0.03 -0.01 0.01 -0.04 1.90 1.89 3naqA1 ARG 262 HB3 0.03 0.11 0.08 -0.04 1.80 1.97 3naqA1 ARG 262 HG2 0.03 0.03 -0.26 -0.04 1.67 1.42 3naqA1 ARG 262 HG3 0.04 -0.04 -0.05 -0.04 1.67 1.57 3naqA1 ARG 262 HD2 0.02 0.03 -0.05 -0.04 3.22 3.17 3naqA1 ARG 262 HD3 0.02 -0.03 -0.06 -0.04 3.22 3.11 3naqA1 GLY 263 H 0.09 0.72 0.27 -0.55 8.43 8.96 3naqA1 GLY 263 HA2 0.09 -0.05 -0.12 -0.51 4.01 3.42 3naqA1 GLY 263 HA3 0.05 -0.01 0.29 -0.51 4.01 3.83 3naqA1 MET 264 H 0.10 0.48 -0.33 -0.55 8.47 8.17 3naqA1 MET 264 HA -0.03 0.05 0.14 -0.75 4.52 3.93 3naqA1 MET 264 HB2 -0.11 -0.08 0.06 -0.04 2.15 1.98 3naqA1 MET 264 HB3 0.01 0.12 0.03 -0.04 2.03 2.15 3naqA1 MET 264 HG2 0.15 0.13 0.17 -0.04 2.63 3.04 3naqA1 MET 264 HG3 0.19 -0.03 -0.04 -0.04 2.56 2.64 3naqA1 MET 264 HE3 0.06 -0.01 -0.06 -0.04 2.10 2.05 3naqA1 PHE 265 H 0.29 0.46 -0.13 -0.55 8.34 8.41 3naqA1 PHE 265 HA 0.02 0.10 0.74 -0.75 4.62 4.72 3naqA1 PHE 265 HB2 0.06 -0.02 0.14 -0.04 3.15 3.29 3naqA1 PHE 265 HB3 0.03 0.03 0.06 -0.04 3.06 3.15 3naqA1 PHE 265 HD2 0.03 0.05 -0.12 -0.04 7.28 7.20 3naqA1 PHE 265 HE2 0.01 0.02 -0.11 -0.04 7.38 7.26 3naqA1 PHE 265 HZ -0.00 -0.00 -0.11 -0.04 7.32 7.17 3naqA1 ASN 266 H -0.01 0.31 -0.04 -0.55 8.53 8.24 3naqA1 ASN 266 HA 0.07 0.13 0.82 -0.75 4.76 5.02 3naqA1 ASN 266 HB2 0.02 -0.18 0.22 -0.04 2.88 2.89 3naqA1 ASN 266 HB3 0.03 0.30 0.06 -0.04 2.79 3.13 3naqA1 ASN 266 HD21 -0.03 0.01 0.03 -0.04 7.03 7.01 3naqA1 ASN 266 HD22 -0.01 0.05 0.04 -0.04 7.74 7.78 3naqA1 LYS 267 H 0.02 0.16 0.15 -0.55 8.42 8.19 3naqA1 LYS 267 HA 0.01 0.15 0.33 -0.75 4.32 4.06 3naqA1 LYS 267 HB2 0.01 -0.02 0.14 -0.04 1.87 1.95 3naqA1 LYS 267 HB3 -0.01 -0.02 0.12 -0.04 1.79 1.84 3naqA1 GLU 268 H -0.02 0.04 -0.10 -0.55 8.60 7.97 3naqA1 GLU 268 HA -0.04 0.12 0.31 -0.75 4.29 3.93 3naqA1 GLU 268 HB2 -0.03 0.03 0.06 -0.04 2.09 2.11 3naqA1 GLU 268 HB3 -0.03 -0.09 0.09 -0.04 1.99 1.92 3naqA1 GLU 268 HG2 -0.05 -0.01 -0.09 -0.04 2.34 2.15 3naqA1 GLU 268 HG3 -0.05 0.09 -0.73 -0.04 2.34 1.60 3naqA1 LEU 269 H -0.05 -0.01 -0.22 -0.55 8.37 7.55 3naqA1 LEU 269 HA -0.08 0.09 0.32 -0.75 4.35 3.94 3naqA1 LEU 269 HB2 -0.16 0.01 0.19 -0.04 1.64 1.63 3naqA1 LEU 269 HB3 -0.20 -0.01 0.09 -0.04 1.64 1.47 3naqA1 LEU 269 HG -0.22 -0.04 0.00 -0.04 1.64 1.34 3naqA1 LEU 269 HD13 -0.85 0.02 -0.10 -0.04 0.93 -0.04 3naqA1 LEU 269 HD23 -0.14 0.01 -0.07 -0.04 0.89 0.65 3naqA1 ILE 270 H 0.04 0.61 -0.15 -0.55 8.25 8.20 3naqA1 ILE 270 HA 0.18 0.02 0.27 -0.75 4.18 3.89 3naqA1 ILE 270 HB 0.06 0.02 0.00 -0.04 1.89 1.92 3naqA1 ILE 270 HG12 0.19 0.01 -0.12 -0.04 1.49 1.53 3naqA1 ILE 270 HG13 0.23 -0.13 -0.15 -0.04 1.21 1.12 3naqA1 ILE 270 HG23 0.13 0.02 -0.20 -0.04 0.93 0.83 3naqA1 ILE 270 HD13 0.10 -0.02 -0.39 -0.04 0.88 0.53 3naqA1 GLY 271 H -0.04 0.50 -0.30 -0.55 8.43 8.04 3naqA1 GLY 271 HA2 -0.44 -0.02 0.29 -0.51 4.01 3.34 3naqA1 GLY 271 HA3 -0.13 -0.02 0.27 -0.51 4.01 3.61 3naqA1 LYS 272 H -0.00 0.29 -0.43 -0.55 8.42 7.73 3naqA1 LYS 272 HA 0.02 0.05 0.57 -0.75 4.32 4.21 3naqA1 LYS 272 HB2 -0.01 0.06 0.00 -0.04 1.87 1.88 3naqA1 LYS 272 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.74 3naqA1 LYS 272 HG2 -0.02 -0.03 -0.04 -0.04 1.46 1.33 3naqA1 LYS 272 HG3 -0.03 0.16 0.05 -0.04 1.46 1.60 3naqA1 LYS 272 HD2 -0.03 -0.00 -0.00 -0.04 1.69 1.61 3naqA1 LYS 272 HD3 -0.04 -0.09 -0.05 -0.04 1.68 1.47 3naqA1 LYS 272 HE2 -0.06 -0.11 -0.03 -0.04 2.99 2.75 3naqA1 LYS 272 HE3 -0.07 -0.02 -0.03 -0.04 2.99 2.84 3naqA1 LEU 273 H 0.16 0.34 -0.26 -0.55 8.37 8.06 3naqA1 LEU 273 HA 0.06 -0.04 0.42 -0.75 4.35 4.03 3naqA1 LEU 273 HB2 0.17 0.15 0.04 -0.04 1.64 1.96 3naqA1 LEU 273 HB3 0.05 0.02 0.07 -0.04 1.64 1.74 3naqA1 LEU 273 HG 0.15 0.14 0.04 -0.04 1.64 1.93 3naqA1 LEU 273 HD13 0.23 -0.05 -0.08 -0.04 0.93 0.99 3naqA1 LEU 273 HD23 0.12 -0.03 -0.17 -0.04 0.89 0.78 3naqA1 LYS 274 H -0.01 0.16 0.17 -0.55 8.42 8.17 3naqA1 LYS 274 HA -0.03 -0.02 0.55 -0.75 4.32 4.06 3naqA1 LYS 274 HB2 -0.08 0.07 0.11 -0.04 1.87 1.93 3naqA1 LYS 274 HB3 -0.11 0.11 -0.20 -0.04 1.79 1.55 3naqA1 LYS 274 HG2 -0.05 -0.11 0.07 -0.04 1.46 1.33 3naqA1 LYS 274 HG3 -0.04 0.32 0.09 -0.04 1.46 1.80 3naqA1 LYS 274 HD2 -0.07 0.10 -0.34 -0.04 1.69 1.33 3naqA1 LYS 274 HD3 -0.08 -0.03 -0.07 -0.04 1.68 1.46 3naqA1 LYS 274 HE2 -0.04 -0.06 -0.01 -0.04 2.99 2.84 3naqA1 LYS 274 HE3 -0.04 0.12 -0.28 -0.04 2.99 2.75 3naqA1 LYS 275 H -0.10 0.02 0.19 -0.55 8.42 7.97 3naqA1 LYS 275 HA -0.81 0.13 0.65 -0.75 4.32 3.53 3naqA1 LYS 275 HB2 -0.01 -0.02 0.14 -0.04 1.87 1.94 3naqA1 LYS 275 HB3 -0.05 -0.08 0.20 -0.04 1.79 1.82 3naqA1 LYS 275 HG2 -0.05 -0.03 -0.11 -0.04 1.46 1.22 3naqA1 LYS 275 HG3 -0.07 0.15 -0.08 -0.04 1.46 1.42 3naqA1 LYS 275 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 3naqA1 LYS 275 HD3 0.06 0.01 -0.05 -0.04 1.68 1.66 3naqA1 LYS 275 HE2 0.08 0.02 0.04 -0.04 2.99 3.09 3naqA1 LYS 275 HE3 0.02 -0.03 0.02 -0.04 2.99 2.97 3naqA1 GLY 276 H -0.27 0.44 0.29 -0.55 8.43 8.34 3naqA1 GLY 276 HA2 -0.11 0.05 0.25 -0.51 4.01 3.69 3naqA1 GLY 276 HA3 -0.13 0.06 0.61 -0.51 4.01 4.05 3naqA1 VAL 277 H -0.21 0.52 0.02 -0.55 8.24 8.02 3naqA1 VAL 277 HA -0.12 0.16 0.40 -0.75 4.13 3.82 3naqA1 VAL 277 HB -0.09 0.17 0.13 -0.04 2.12 2.28 3naqA1 VAL 277 HG13 -0.06 -0.01 -0.00 -0.04 0.97 0.86 3naqA1 VAL 277 HG23 -0.05 -0.01 -0.19 -0.04 0.95 0.66 3naqA1 LEU 278 H -0.10 0.64 0.42 -0.55 8.37 8.78 3naqA1 LEU 278 HA -0.10 0.21 1.03 -0.75 4.35 4.74 3naqA1 LEU 278 HB2 -0.11 -0.08 0.21 -0.04 1.64 1.62 3naqA1 LEU 278 HB3 -0.12 -0.09 0.02 -0.04 1.64 1.42 3naqA1 LEU 278 HG -0.12 0.18 0.02 -0.04 1.64 1.68 3naqA1 LEU 278 HD13 -0.10 -0.03 -0.15 -0.04 0.93 0.61 3naqA1 LEU 278 HD23 -0.09 -0.01 -0.16 -0.04 0.89 0.59 3naqA1 ILE 279 H -0.16 0.69 0.37 -0.55 8.25 8.61 3naqA1 ILE 279 HA -0.18 0.26 1.14 -0.75 4.18 4.64 3naqA1 ILE 279 HB -0.05 -0.04 0.15 -0.04 1.89 1.90 3naqA1 ILE 279 HG12 -0.11 0.04 -0.21 -0.04 1.49 1.16 3naqA1 ILE 279 HG13 -0.07 0.11 -0.33 -0.04 1.21 0.87 3naqA1 ILE 279 HG23 -0.29 -0.04 -0.14 -0.04 0.93 0.43 3naqA1 ILE 279 HD13 -0.07 -0.02 -0.10 -0.04 0.88 0.65 3naqA1 VAL 280 H -0.23 0.72 0.46 -0.55 8.24 8.63 3naqA1 VAL 280 HA -0.41 0.39 1.11 -0.75 4.13 4.47 3naqA1 VAL 280 HB -0.17 -0.04 0.17 -0.04 2.12 2.05 3naqA1 VAL 280 HG13 -0.16 -0.02 -0.07 -0.04 0.97 0.68 3naqA1 VAL 280 HG23 -0.18 0.03 -0.24 -0.04 0.95 0.51 3naqA1 ASN 281 H -0.39 0.69 0.30 -0.55 8.53 8.58 3naqA1 ASN 281 HA -0.14 0.10 1.11 -0.75 4.76 5.07 3naqA1 ASN 281 HB2 -0.22 0.10 -0.22 -0.04 2.88 2.50 3naqA1 ASN 281 HB3 -0.21 0.06 0.05 -0.04 2.79 2.65 3naqA1 ASN 281 HD21 0.13 0.32 -0.03 -0.04 7.03 7.41 3naqA1 ASN 281 HD22 0.21 0.07 -0.06 -0.04 7.74 7.92 3naqA1 ASN 282 H -0.06 0.33 0.12 -0.55 8.53 8.38 3naqA1 ASN 282 HA 0.03 -0.02 0.69 -0.75 4.76 4.71 3naqA1 ASN 282 HB2 -0.02 0.10 0.08 -0.04 2.88 3.00 3naqA1 ASN 282 HB3 0.04 -0.01 0.17 -0.04 2.79 2.95 3naqA1 ASN 282 HD21 -0.01 0.06 -0.06 -0.04 7.03 6.98 3naqA1 ASN 282 HD22 0.01 0.00 0.03 -0.04 7.74 7.74 3naqA1 ALA 283 H 0.01 0.05 -0.25 -0.55 8.40 7.67 3naqA1 ALA 283 HA 0.05 0.10 0.45 -0.75 4.34 4.18 3naqA1 ALA 283 HB3 0.03 0.10 0.00 -0.04 1.41 1.51 3naqA1 ARG 284 H 0.06 0.28 0.06 -0.55 8.46 8.30 3naqA1 ARG 284 HA 0.04 0.18 0.65 -0.75 4.34 4.45 3naqA1 ARG 284 HB2 0.06 -0.02 -0.07 -0.04 1.90 1.83 3naqA1 ARG 284 HB3 0.05 -0.05 -0.01 -0.04 1.80 1.75 3naqA1 ARG 284 HG2 0.04 0.03 -0.45 -0.04 1.67 1.25 3naqA1 ARG 284 HG3 0.04 -0.14 -0.02 -0.04 1.67 1.50 3naqA1 ARG 284 HD2 0.01 0.27 0.15 -0.04 3.22 3.62 3naqA1 ARG 284 HD3 0.03 -0.03 0.01 -0.04 3.22 3.19 3naqA1 GLY 285 H 0.07 0.22 -0.09 -0.55 8.43 8.09 3naqA1 GLY 285 HA2 0.27 0.19 0.18 -0.51 4.01 4.15 3naqA1 GLY 285 HA3 0.10 0.02 -0.11 -0.51 4.01 3.52 3naqA1 ALA 286 H 0.07 0.05 -0.26 -0.55 8.40 7.71 3naqA1 ALA 286 HA 0.06 0.29 0.38 -0.75 4.34 4.32 3naqA1 ALA 286 HB3 0.04 0.00 0.03 -0.04 1.41 1.43 3naqA1 ILE 287 H 0.12 0.22 -0.54 -0.55 8.25 7.49 3naqA1 ILE 287 HA 0.13 0.20 0.64 -0.75 4.18 4.40 3naqA1 ILE 287 HB 0.12 0.10 0.02 -0.04 1.89 2.09 3naqA1 ILE 287 HG12 0.10 0.02 -0.14 -0.04 1.49 1.42 3naqA1 ILE 287 HG13 0.09 -0.15 -0.15 -0.04 1.21 0.96 3naqA1 ILE 287 HG23 0.24 0.02 -0.05 -0.04 0.93 1.10 3naqA1 ILE 287 HD13 0.08 -0.05 -0.21 -0.04 0.88 0.66 3naqA1 MET 288 H 0.22 0.38 -0.12 -0.55 8.47 8.41 3naqA1 MET 288 HA 0.25 0.09 0.72 -0.75 4.52 4.83 3naqA1 MET 288 HB2 0.54 0.02 -0.04 -0.04 2.15 2.63 3naqA1 MET 288 HB3 0.19 0.08 -0.02 -0.04 2.03 2.23 3naqA1 MET 288 HG2 0.23 -0.05 0.01 -0.04 2.63 2.78 3naqA1 MET 288 HG3 0.00 0.02 -0.03 -0.04 2.56 2.51 3naqA1 MET 288 HE3 -0.17 -0.00 -0.28 -0.04 2.10 1.60 3naqA1 GLU 289 H 0.17 0.59 0.04 -0.55 8.60 8.85 3naqA1 GLU 289 HA 0.08 0.09 0.77 -0.75 4.29 4.48 3naqA1 GLU 289 HB2 0.09 0.19 0.21 -0.04 2.09 2.55 3naqA1 GLU 289 HB3 0.07 -0.22 0.03 -0.04 1.99 1.84 3naqA1 GLU 289 HG2 0.04 -0.02 0.10 -0.04 2.34 2.42 3naqA1 GLU 289 HG3 0.06 0.18 0.05 -0.04 2.34 2.60 3naqA1 ARG 290 H 0.03 0.18 0.10 -0.55 8.46 8.22 3naqA1 ARG 290 HA 0.34 0.12 0.08 -0.75 4.34 4.13 3naqA1 ARG 290 HB2 -0.21 0.07 0.13 -0.04 1.90 1.86 3naqA1 ARG 290 HB3 -0.12 -0.05 0.16 -0.04 1.80 1.75 3naqA1 ARG 290 HG2 -0.87 -0.03 0.04 -0.04 1.67 0.77 3naqA1 ARG 290 HG3 -0.70 0.14 0.08 -0.04 1.67 1.15 3naqA1 ARG 290 HD2 -0.19 -0.04 -0.07 -0.04 3.22 2.88 3naqA1 ARG 290 HD3 -0.24 -0.03 -0.14 -0.04 3.22 2.77 3naqA1 GLN 291 H 0.04 0.09 -0.01 -0.55 8.47 8.05 3naqA1 GLN 291 HA 0.10 0.14 0.53 -0.75 4.36 4.38 3naqA1 GLN 291 HB2 0.01 0.02 0.10 -0.04 2.15 2.25 3naqA1 GLN 291 HB3 0.03 -0.00 0.03 -0.04 2.02 2.03 3naqA1 GLN 291 HG2 0.02 0.05 0.00 -0.04 2.40 2.43 3naqA1 GLN 291 HG3 0.04 -0.01 -0.06 -0.04 2.39 2.32 3naqA1 GLN 291 HE21 0.06 0.08 -0.00 -0.04 6.97 7.06 3naqA1 GLN 291 HE22 0.04 0.01 0.00 -0.04 7.69 7.70 3naqA1 ALA 292 H 0.08 0.06 -0.28 -0.55 8.40 7.71 3naqA1 ALA 292 HA 0.05 0.04 0.41 -0.75 4.34 4.08 3naqA1 ALA 292 HB3 0.06 0.05 -0.03 -0.04 1.41 1.45 3naqA1 VAL 293 H 0.14 0.40 -0.30 -0.55 8.24 7.93 3naqA1 VAL 293 HA -0.05 0.08 0.38 -0.75 4.13 3.79 3naqA1 VAL 293 HB 0.13 0.12 0.07 -0.04 2.12 2.41 3naqA1 VAL 293 HG13 -0.98 0.01 -0.20 -0.04 0.97 -0.25 3naqA1 VAL 293 HG23 -0.19 0.02 -0.04 -0.04 0.95 0.70 3naqA1 VAL 294 H 0.17 0.28 -0.13 -0.55 8.24 8.01 3naqA1 VAL 294 HA 0.04 0.09 0.41 -0.75 4.13 3.91 3naqA1 VAL 294 HB 0.12 0.03 0.20 -0.04 2.12 2.43 3naqA1 VAL 294 HG13 0.10 0.01 -0.10 -0.04 0.97 0.93 3naqA1 VAL 294 HG23 0.33 0.05 -0.01 -0.04 0.95 1.28 3naqA1 ASP 295 H 0.05 0.62 -0.06 -0.55 8.40 8.47 3naqA1 ASP 295 HA 0.04 0.04 0.38 -0.75 4.63 4.33 3naqA1 ASP 295 HB2 0.03 0.05 0.11 -0.04 2.71 2.85 3naqA1 ASP 295 HB3 0.02 -0.01 0.02 -0.04 2.70 2.69 3naqA1 ALA 296 H 0.02 0.44 -0.31 -0.55 8.40 8.01 3naqA1 ALA 296 HA 0.05 0.03 0.39 -0.75 4.34 4.05 3naqA1 ALA 296 HB3 0.06 0.01 0.01 -0.04 1.41 1.45 3naqA1 VAL 297 H -0.01 0.46 -0.16 -0.55 8.24 7.98 3naqA1 VAL 297 HA -0.01 0.32 0.77 -0.75 4.13 4.46 3naqA1 VAL 297 HB -0.04 -0.02 0.15 -0.04 2.12 2.17 3naqA1 VAL 297 HG13 -0.01 0.02 -0.19 -0.04 0.97 0.74 3naqA1 VAL 297 HG23 -0.11 -0.01 -0.11 -0.04 0.95 0.67 3naqA1 GLU 298 H 0.03 0.61 0.02 -0.55 8.60 8.71 3naqA1 GLU 298 HA 0.03 0.08 0.57 -0.75 4.29 4.22 3naqA1 GLU 298 HB2 0.04 0.05 0.18 -0.04 2.09 2.31 3naqA1 GLU 298 HB3 0.04 -0.05 0.05 -0.04 1.99 1.98 3naqA1 GLU 298 HG2 0.05 -0.01 0.09 -0.04 2.34 2.43 3naqA1 GLU 298 HG3 0.05 0.03 0.10 -0.04 2.34 2.48 3naqA1 SER 299 H 0.04 0.32 -0.22 -0.55 8.46 8.05 3naqA1 SER 299 HA 0.04 0.07 0.57 -0.75 4.49 4.42 3naqA1 SER 299 HB2 0.04 -0.04 0.11 -0.04 3.95 4.02 3naqA1 SER 299 HB3 0.03 0.05 0.12 -0.04 3.93 4.09 3naqA1 GLY 300 H 0.04 0.25 -0.64 -0.55 8.43 7.53 3naqA1 GLY 300 HA2 0.02 0.19 0.26 -0.51 4.01 3.97 3naqA1 GLY 300 HA3 0.03 0.05 0.59 -0.51 4.01 4.18 3naqA1 HIS 301 H 0.12 0.05 -0.16 -0.55 8.41 7.87 3naqA1 HIS 301 HA -0.00 0.00 0.42 -0.75 4.63 4.29 3naqA1 HIS 301 HB2 0.00 -0.06 0.04 -0.04 3.26 3.21 3naqA1 HIS 301 HB3 0.00 -0.09 -0.01 -0.04 3.20 3.06 3naqA1 HIS 301 HD2 0.01 -0.08 -0.28 -0.04 6.97 6.57 3naqA1 HIS 301 HE1 -0.00 -0.04 -0.00 -0.04 7.75 7.66 3naqA1 ILE 302 H 0.06 0.50 -0.12 -0.55 8.25 8.13 3naqA1 ILE 302 HA -0.06 0.21 0.75 -0.75 4.18 4.32 3naqA1 ILE 302 HB -0.02 -0.06 -0.21 -0.04 1.89 1.56 3naqA1 ILE 302 HG12 0.02 0.07 -0.08 -0.04 1.49 1.46 3naqA1 ILE 302 HG13 0.08 -0.05 -0.21 -0.04 1.21 0.99 3naqA1 ILE 302 HG23 -0.03 -0.01 -0.23 -0.04 0.93 0.62 3naqA1 ILE 302 HD13 -0.02 -0.03 -0.09 -0.04 0.88 0.69 3naqA1 GLY 303 H -0.09 0.63 -0.22 -0.55 8.43 8.21 3naqA1 GLY 303 HA2 -0.05 0.06 0.49 -0.51 4.01 4.00 3naqA1 GLY 303 HA3 -0.08 0.19 0.24 -0.51 4.01 3.84 3naqA1 GLY 304 H -0.06 0.28 0.01 -0.55 8.43 8.11 3naqA1 GLY 304 HA2 -0.04 0.16 0.46 -0.51 4.01 4.08 3naqA1 GLY 304 HA3 -0.07 0.06 0.32 -0.51 4.01 3.82 3naqA1 TYR 305 H -0.04 0.44 0.15 -0.55 8.29 8.28 3naqA1 TYR 305 HA -0.24 0.28 1.02 -0.75 4.56 4.87 3naqA1 TYR 305 HB2 -0.31 0.04 -0.17 -0.04 3.06 2.58 3naqA1 TYR 305 HB3 -0.38 0.02 0.04 -0.04 2.98 2.61 3naqA1 TYR 305 HD2 -0.50 0.02 -0.15 -0.04 7.15 6.48 3naqA1 TYR 305 HE2 -0.64 -0.04 -0.13 -0.04 6.85 6.00 3naqA1 SER 306 H -0.76 0.69 0.40 -0.55 8.46 8.25 3naqA1 SER 306 HA -0.27 0.05 0.72 -0.75 4.49 4.24 3naqA1 SER 306 HB2 -0.17 0.06 -0.10 -0.04 3.95 3.70 3naqA1 SER 306 HB3 -0.24 -0.04 0.06 -0.04 3.93 3.67 3naqA1 GLY 307 H -0.23 0.40 0.21 -0.55 8.43 8.26 3naqA1 GLY 307 HA2 -0.18 -0.02 0.43 -0.51 4.01 3.73 3naqA1 GLY 307 HA3 -0.27 0.24 0.36 -0.51 4.01 3.84 3naqA1 ASP 308 H 0.01 0.12 0.23 -0.55 8.40 8.21 3naqA1 ASP 308 HA 0.24 0.50 0.92 -0.75 4.63 5.54 3naqA1 ASP 308 HB2 0.26 0.18 0.06 -0.04 2.71 3.17 3naqA1 ASP 308 HB3 0.11 0.04 -0.06 -0.04 2.70 2.76 3naqA1 VAL 309 H -0.04 0.25 0.07 -0.55 8.24 7.97 3naqA1 VAL 309 HA 0.21 0.19 0.92 -0.75 4.13 4.70 3naqA1 VAL 309 HB 0.04 -0.18 -0.11 -0.04 2.12 1.83 3naqA1 VAL 309 HG13 -0.01 0.08 -0.32 -0.04 0.97 0.67 3naqA1 VAL 309 HG23 0.06 0.02 -0.51 -0.04 0.95 0.48 3naqA1 TRP 310 H 0.26 0.26 0.18 -0.55 7.97 8.12 3naqA1 TRP 310 HA -0.05 0.20 0.79 -0.75 4.62 4.81 3naqA1 TRP 310 HB2 -0.10 -0.02 -0.14 -0.04 3.23 2.93 3naqA1 TRP 310 HB3 -0.35 0.10 -0.08 -0.04 3.23 2.87 3naqA1 TRP 310 HD1 0.03 -0.02 -0.28 -0.04 7.22 6.91 3naqA1 TRP 310 HE1 0.07 0.40 -0.05 -0.04 10.20 10.58 3naqA1 TRP 310 HE3 -1.46 -0.02 -0.08 -0.04 7.59 5.99 3naqA1 TRP 310 HZ2 0.03 0.02 -0.32 -0.04 7.44 7.13 3naqA1 TRP 310 HZ3 -0.13 -0.12 -0.18 -0.04 7.13 6.66 3naqA1 TRP 310 HH2 -0.01 0.09 -0.23 -0.04 7.19 7.00 3naqA1 ASP 311 H -0.02 0.29 0.05 -0.55 8.40 8.17 3naqA1 ASP 311 HA 0.05 0.04 0.57 -0.75 4.63 4.54 3naqA1 ASP 311 HB2 -0.01 -0.15 -0.13 -0.04 2.71 2.38 3naqA1 ASP 311 HB3 -0.11 0.05 0.04 -0.04 2.70 2.64 3naqA1 PRO 312 HA 0.03 0.02 0.31 -0.51 4.44 4.29 3naqA1 PRO 312 HB2 0.01 0.16 -0.05 -0.04 2.28 2.36 3naqA1 PRO 312 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 3naqA1 PRO 312 HG2 0.03 0.07 0.09 -0.04 2.03 2.18 3naqA1 PRO 312 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 3naqA1 PRO 312 HD2 0.02 0.10 0.49 -0.04 3.68 4.25 3naqA1 PRO 312 HD3 -0.04 0.08 0.07 -0.04 3.65 3.71 3naqA1 GLN 313 H 0.02 0.24 0.05 -0.55 8.47 8.23 3naqA1 GLN 313 HA -0.03 -0.02 0.39 -0.75 4.36 3.95 3naqA1 GLN 313 HB2 0.08 0.19 -0.14 -0.04 2.15 2.24 3naqA1 GLN 313 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 3naqA1 GLN 313 HG2 0.00 0.08 -0.08 -0.04 2.40 2.35 3naqA1 GLN 313 HG3 0.02 -0.05 0.08 -0.04 2.39 2.41 3naqA1 GLN 313 HE21 -0.72 -0.03 0.06 -0.04 6.97 6.24 3naqA1 GLN 313 HE22 -0.17 0.06 0.02 -0.04 7.69 7.56 3naqA1 PRO 314 HA -0.12 -0.02 0.37 -0.51 4.44 4.15 3naqA1 PRO 314 HB2 -0.05 0.03 -0.09 -0.04 2.28 2.13 3naqA1 PRO 314 HB3 -0.08 0.05 0.05 -0.04 2.02 2.00 3naqA1 PRO 314 HG2 0.02 0.05 0.09 -0.04 2.03 2.14 3naqA1 PRO 314 HG3 0.02 0.04 0.11 -0.04 2.03 2.16 3naqA1 PRO 314 HD2 0.01 0.07 0.23 -0.04 3.68 3.94 3naqA1 PRO 314 HD3 0.02 0.16 0.33 -0.04 3.65 4.12 3naqA1 ALA 315 H -0.48 0.06 0.11 -0.55 8.40 7.54 3naqA1 ALA 315 HA -0.09 0.29 0.54 -0.75 4.34 4.33 3naqA1 ALA 315 HB3 -1.07 -0.02 0.05 -0.04 1.41 0.34 3naqA1 PRO 316 HA -0.03 0.06 0.41 -0.51 4.44 4.38 3naqA1 PRO 316 HB2 0.04 -0.09 -0.02 -0.04 2.28 2.16 3naqA1 PRO 316 HB3 0.01 0.04 0.10 -0.04 2.02 2.12 3naqA1 PRO 316 HG2 0.01 0.04 0.07 -0.04 2.03 2.10 3naqA1 PRO 316 HG3 -0.00 0.08 0.06 -0.04 2.03 2.12 3naqA1 PRO 316 HD2 0.17 0.05 0.18 -0.04 3.68 4.04 3naqA1 PRO 316 HD3 0.03 0.34 0.21 -0.04 3.65 4.18 3naqA1 LYS 317 H 0.01 0.14 0.15 -0.55 8.42 8.16 3naqA1 LYS 317 HA 0.04 0.13 0.43 -0.75 4.32 4.16 3naqA1 LYS 317 HB2 0.03 0.00 0.14 -0.04 1.87 2.00 3naqA1 LYS 317 HB3 0.05 -0.04 0.05 -0.04 1.79 1.81 3naqA1 LYS 317 HG2 0.11 0.04 -0.12 -0.04 1.46 1.45 3naqA1 LYS 317 HG3 0.08 0.03 0.07 -0.04 1.46 1.60 3naqA1 LYS 317 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 3naqA1 LYS 317 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 3naqA1 LYS 317 HE2 0.05 0.01 -0.00 -0.04 2.99 3.00 3naqA1 LYS 317 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 3naqA1 ASP 318 H 0.07 -0.05 -0.46 -0.55 8.40 7.41 3naqA1 ASP 318 HA 0.22 0.18 0.38 -0.75 4.63 4.66 3naqA1 ASP 318 HB2 0.06 0.03 0.06 -0.04 2.71 2.82 3naqA1 ASP 318 HB3 0.05 -0.03 0.00 -0.04 2.70 2.68 3naqA1 HIS 319 H 0.18 0.56 -0.48 -0.55 8.41 8.12 3naqA1 HIS 319 HA 0.05 0.04 0.14 -0.75 4.63 4.12 3naqA1 HIS 319 HB2 -0.03 0.09 0.04 -0.04 3.26 3.33 3naqA1 HIS 319 HB3 0.11 -0.02 0.04 -0.04 3.20 3.28 3naqA1 HIS 319 HD2 0.01 0.07 -0.08 -0.04 6.97 6.92 3naqA1 HIS 319 HE1 -1.72 0.01 0.02 -0.04 7.75 6.02 3naqA1 PRO 320 HA 0.32 0.16 0.35 -0.51 4.44 4.76 3naqA1 PRO 320 HB2 0.21 0.02 -0.02 -0.04 2.28 2.45 3naqA1 PRO 320 HB3 0.11 0.07 0.11 -0.04 2.02 2.27 3naqA1 PRO 320 HG2 -0.17 -0.02 0.06 -0.04 2.03 1.86 3naqA1 PRO 320 HG3 -0.09 0.02 0.06 -0.04 2.03 1.97 3naqA1 PRO 320 HD2 -0.70 0.04 0.21 -0.04 3.68 3.18 3naqA1 PRO 320 HD3 -0.10 0.22 0.18 -0.04 3.65 3.91 3naqA1 TRP 321 H 0.78 0.07 -0.25 -0.55 7.97 8.03 3naqA1 TRP 321 HA 0.05 0.12 0.48 -0.75 4.62 4.52 3naqA1 TRP 321 HB2 0.14 -0.04 -0.01 -0.04 3.23 3.27 3naqA1 TRP 321 HB3 -0.25 0.05 -0.02 -0.04 3.23 2.97 3naqA1 TRP 321 HD1 0.02 -0.03 -0.16 -0.04 7.22 7.01 3naqA1 TRP 321 HE1 -0.11 0.30 0.11 -0.04 10.20 10.46 3naqA1 TRP 321 HE3 -0.73 0.04 -0.03 -0.04 7.59 6.83 3naqA1 TRP 321 HZ2 -0.17 -0.03 -0.14 -0.04 7.44 7.06 3naqA1 TRP 321 HZ3 -0.18 0.11 0.07 -0.04 7.13 7.09 3naqA1 TRP 321 HH2 -0.08 0.09 0.04 -0.04 7.19 7.20 3naqA1 ARG 322 H 0.36 0.35 -0.37 -0.55 8.46 8.24 3naqA1 ARG 322 HA 0.16 0.01 0.40 -0.75 4.34 4.15 3naqA1 ARG 322 HB2 -1.11 0.19 -0.00 -0.04 1.90 0.93 3naqA1 ARG 322 HB3 -0.74 -0.03 -0.03 -0.04 1.80 0.97 3naqA1 ARG 322 HG2 -0.04 -0.07 -0.05 -0.04 1.67 1.47 3naqA1 ARG 322 HG3 0.20 -0.16 -0.03 -0.04 1.67 1.64 3naqA1 ARG 322 HD2 -0.00 0.03 -0.13 -0.04 3.22 3.08 3naqA1 ARG 322 HD3 -0.17 0.01 -0.02 -0.04 3.22 3.00 3naqA1 TYR 323 H 0.11 0.27 -0.34 -0.55 8.29 7.77 3naqA1 TYR 323 HA 0.12 0.19 0.69 -0.75 4.56 4.80 3naqA1 TYR 323 HB2 0.11 0.00 -0.03 -0.04 3.06 3.11 3naqA1 TYR 323 HB3 0.09 -0.03 0.07 -0.04 2.98 3.06 3naqA1 TYR 323 HD2 0.11 0.03 -0.15 -0.04 7.15 7.10 3naqA1 TYR 323 HE2 0.08 -0.02 -0.10 -0.04 6.85 6.77 3naqA1 MET 324 H 0.17 0.12 -0.09 -0.55 8.47 8.13 3naqA1 MET 324 HA 0.12 0.07 0.57 -0.75 4.52 4.54 3naqA1 MET 324 HB2 0.06 0.02 0.10 -0.04 2.15 2.29 3naqA1 MET 324 HB3 0.16 -0.01 0.10 -0.04 2.03 2.24 3naqA1 MET 324 HG2 0.07 0.10 0.07 -0.04 2.63 2.83 3naqA1 MET 324 HG3 -0.02 0.19 -0.23 -0.04 2.56 2.46 3naqA1 MET 324 HE3 -0.70 -0.01 -0.03 -0.04 2.10 1.33 3naqA1 PRO 325 HA 0.05 0.01 0.39 -0.51 4.44 4.39 3naqA1 PRO 325 HB2 0.03 0.16 -0.06 -0.04 2.28 2.37 3naqA1 PRO 325 HB3 0.05 -0.01 0.12 -0.04 2.02 2.14 3naqA1 PRO 325 HG2 0.03 0.11 -0.18 -0.04 2.03 1.96 3naqA1 PRO 325 HG3 0.05 0.02 0.09 -0.04 2.03 2.15 3naqA1 PRO 325 HD2 0.06 0.01 0.17 -0.04 3.68 3.87 3naqA1 PRO 325 HD3 0.07 0.14 0.21 -0.04 3.65 4.02 3naqA1 ASN 326 H 0.03 0.09 0.18 -0.55 8.53 8.29 3naqA1 ASN 326 HA 0.01 -0.01 0.35 -0.75 4.76 4.35 3naqA1 ASN 326 HB2 -0.01 0.14 -0.33 -0.04 2.88 2.64 3naqA1 ASN 326 HB3 -0.02 0.07 0.31 -0.04 2.79 3.11 3naqA1 ASN 326 HD21 0.02 -0.06 0.02 -0.04 7.03 6.97 3naqA1 ASN 326 HD22 0.00 0.11 -0.10 -0.04 7.74 7.71 3naqA1 GLN 327 H 0.02 0.25 -0.43 -0.55 8.47 7.76 3naqA1 GLN 327 HA -0.02 0.12 0.62 -0.75 4.36 4.32 3naqA1 GLN 327 HB2 0.00 -0.16 0.12 -0.04 2.15 2.07 3naqA1 GLN 327 HB3 -0.00 0.02 0.04 -0.04 2.02 2.04 3naqA1 GLN 327 HG2 0.07 0.06 -0.15 -0.04 2.40 2.35 3naqA1 GLN 327 HG3 0.05 -0.02 0.04 -0.04 2.39 2.42 3naqA1 GLN 327 HE21 0.08 -0.11 0.01 -0.04 6.97 6.92 3naqA1 GLN 327 HE22 0.08 0.06 0.03 -0.04 7.69 7.82 3naqA1 ALA 328 H -0.06 0.53 0.34 -0.55 8.40 8.67 3naqA1 ALA 328 HA 0.02 0.18 0.74 -0.75 4.34 4.53 3naqA1 ALA 328 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.42 3naqA1 MET 329 H 0.03 0.19 -0.07 -0.55 8.47 8.07 3naqA1 MET 329 HA -0.06 -0.03 0.61 -0.75 4.52 4.29 3naqA1 MET 329 HB2 0.24 0.03 -0.06 -0.04 2.15 2.31 3naqA1 MET 329 HB3 0.12 0.03 0.03 -0.04 2.03 2.17 3naqA1 MET 329 HG2 -0.05 0.05 0.03 -0.04 2.63 2.62 3naqA1 MET 329 HG3 -0.24 -0.03 -0.15 -0.04 2.56 2.10 3naqA1 MET 329 HE3 -1.07 0.03 -0.15 -0.04 2.10 0.87 3naqA1 THR 330 H 0.16 0.48 0.39 -0.55 8.28 8.77 3naqA1 THR 330 HA 0.19 0.18 0.47 -0.75 4.39 4.49 3naqA1 THR 330 HB 0.09 -0.02 0.18 -0.04 4.32 4.54 3naqA1 THR 330 HG23 0.03 0.01 -0.12 -0.04 1.22 1.10 3naqA1 PRO 331 HA 0.16 0.08 0.61 -0.51 4.44 4.78 3naqA1 PRO 331 HB2 0.06 -0.01 -0.07 -0.04 2.28 2.22 3naqA1 PRO 331 HB3 -0.02 0.00 0.12 -0.04 2.02 2.09 3naqA1 PRO 331 HG2 -0.00 0.05 0.05 -0.04 2.03 2.09 3naqA1 PRO 331 HG3 -0.04 0.08 0.05 -0.04 2.03 2.07 3naqA1 PRO 331 HD2 0.07 0.08 0.18 -0.04 3.68 3.97 3naqA1 PRO 331 HD3 0.10 0.20 0.13 -0.04 3.65 4.04 3naqA1 HIS 332 H 0.27 0.09 0.15 -0.55 8.41 8.38 3naqA1 HIS 332 HA 0.24 0.11 0.46 -0.75 4.63 4.69 3naqA1 HIS 332 HB2 0.26 0.08 0.27 -0.04 3.26 3.83 3naqA1 HIS 332 HB3 0.20 -0.03 0.28 -0.04 3.20 3.60 3naqA1 HIS 332 HD2 0.16 -0.01 -0.16 -0.04 6.97 6.92 3naqA1 HIS 332 HE1 -0.03 -0.00 -0.01 -0.04 7.75 7.66 3naqA1 THR 333 H 0.08 0.34 0.33 -0.55 8.28 8.48 3naqA1 THR 333 HA -0.02 0.23 0.90 -0.75 4.39 4.75 3naqA1 THR 333 HB -0.09 -0.02 0.02 -0.04 4.32 4.18 3naqA1 THR 333 HG23 0.01 0.03 -0.36 -0.04 1.22 0.87 3naqA1 SER 334 H -0.03 0.15 0.07 -0.55 8.46 8.11 3naqA1 SER 334 HA -0.03 0.12 0.13 -0.75 4.49 3.95 3naqA1 SER 334 HB2 -0.01 0.07 0.00 -0.04 3.95 3.97 3naqA1 SER 334 HB3 0.01 0.06 0.10 -0.04 3.93 4.05 3naqA1 GLY 335 H -0.02 0.13 -0.37 -0.55 8.43 7.62 3naqA1 GLY 335 HA2 0.06 0.13 0.78 -0.51 4.01 4.46 3naqA1 GLY 335 HA3 0.15 0.02 0.31 -0.51 4.01 3.98 3naqA1 THR 336 H -0.06 0.60 -0.30 -0.55 8.28 7.97 3naqA1 THR 336 HA -0.02 0.13 0.74 -0.75 4.39 4.48 3naqA1 THR 336 HB -0.55 -0.02 -0.14 -0.04 4.32 3.57 3naqA1 THR 336 HG23 -0.48 0.01 0.05 -0.04 1.22 0.75 3naqA1 THR 337 H -0.10 0.12 -0.11 -0.55 8.28 7.64 3naqA1 THR 337 HA -0.17 0.20 0.70 -0.75 4.39 4.37 3naqA1 THR 337 HB -0.12 -0.03 0.14 -0.04 4.32 4.27 3naqA1 THR 337 HG23 -0.09 0.08 0.08 -0.04 1.22 1.25 3naqA1 ILE 338 H -0.16 0.22 0.15 -0.55 8.25 7.91 3naqA1 ILE 338 HA -0.17 0.09 0.31 -0.75 4.18 3.66 3naqA1 ILE 338 HB -0.11 -0.02 0.11 -0.04 1.89 1.83 3naqA1 ILE 338 HG12 -0.20 -0.02 0.09 -0.04 1.49 1.32 3naqA1 ILE 338 HG13 -0.11 0.06 -0.01 -0.04 1.21 1.10 3naqA1 ILE 338 HG23 -0.07 0.06 -0.12 -0.04 0.93 0.77 3naqA1 ILE 338 HD13 -0.23 0.02 -0.12 -0.04 0.88 0.51 3naqA1 ASP 339 H -0.12 0.07 -0.23 -0.55 8.40 7.57 3naqA1 ASP 339 HA -0.11 0.14 0.41 -0.75 4.63 4.32 3naqA1 ASP 339 HB2 -0.10 -0.04 0.04 -0.04 2.71 2.57 3naqA1 ASP 339 HB3 -0.09 0.06 0.02 -0.04 2.70 2.64 3naqA1 ALA 340 H -0.19 0.06 -0.30 -0.55 8.40 7.42 3naqA1 ALA 340 HA -0.36 0.15 0.52 -0.75 4.34 3.90 3naqA1 ALA 340 HB3 -0.31 0.02 0.01 -0.04 1.41 1.09 3naqA1 GLN 341 H -0.25 0.61 -0.18 -0.55 8.47 8.11 3naqA1 GLN 341 HA -0.09 0.00 0.39 -0.75 4.36 3.90 3naqA1 GLN 341 HB2 -0.10 0.19 0.16 -0.04 2.15 2.36 3naqA1 GLN 341 HB3 -0.01 -0.16 0.04 -0.04 2.02 1.85 3naqA1 GLN 341 HG2 0.04 -0.02 0.05 -0.04 2.40 2.43 3naqA1 GLN 341 HG3 -0.13 0.19 -0.13 -0.04 2.39 2.27 3naqA1 GLN 341 HE21 -0.85 -0.05 -0.04 -0.04 6.97 5.98 3naqA1 GLN 341 HE22 -0.33 0.50 -0.02 -0.04 7.69 7.79 3naqA1 LEU 342 H -0.15 0.50 -0.22 -0.55 8.37 7.95 3naqA1 LEU 342 HA -0.06 0.04 0.47 -0.75 4.35 4.05 3naqA1 LEU 342 HB2 -0.10 0.09 0.12 -0.04 1.64 1.72 3naqA1 LEU 342 HB3 -0.07 -0.02 0.04 -0.04 1.64 1.55 3naqA1 LEU 342 HG -0.08 0.26 0.11 -0.04 1.64 1.90 3naqA1 LEU 342 HD13 -0.06 -0.03 -0.03 -0.04 0.93 0.78 3naqA1 LEU 342 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.82 3naqA1 ARG 343 H -0.21 0.42 -0.19 -0.55 8.46 7.93 3naqA1 ARG 343 HA -0.07 0.05 0.51 -0.75 4.34 4.08 3naqA1 ARG 343 HB2 -0.25 0.17 0.28 -0.04 1.90 2.06 3naqA1 ARG 343 HB3 -0.07 -0.08 0.09 -0.04 1.80 1.70 3naqA1 ARG 343 HG2 -0.07 -0.03 0.06 -0.04 1.67 1.59 3naqA1 ARG 343 HG3 -0.11 0.12 0.11 -0.04 1.67 1.75 3naqA1 ARG 343 HD2 -0.05 -0.05 0.07 -0.04 3.22 3.15 3naqA1 ARG 343 HD3 -0.06 -0.03 0.03 -0.04 3.22 3.11 3naqA1 TYR 344 H -0.27 0.54 -0.08 -0.55 8.29 7.93 3naqA1 TYR 344 HA -0.01 -0.02 0.37 -0.75 4.56 4.14 3naqA1 TYR 344 HB2 0.01 0.10 0.06 -0.04 3.06 3.19 3naqA1 TYR 344 HB3 0.03 -0.13 -0.34 -0.04 2.98 2.51 3naqA1 TYR 344 HD2 0.03 -0.02 -0.04 -0.04 7.15 7.07 3naqA1 TYR 344 HE2 0.06 -0.03 -0.03 -0.04 6.85 6.80 3naqA1 ALA 345 H 0.06 0.69 -0.06 -0.55 8.40 8.55 3naqA1 ALA 345 HA 0.04 -0.02 0.48 -0.75 4.34 4.09 3naqA1 ALA 345 HB3 -0.01 0.07 0.11 -0.04 1.41 1.54 3naqA1 ALA 346 H -0.03 0.56 -0.18 -0.55 8.40 8.20 3naqA1 ALA 346 HA -0.10 0.04 0.43 -0.75 4.34 3.96 3naqA1 ALA 346 HB3 -0.07 0.02 0.12 -0.04 1.41 1.44 3naqA1 GLY 347 H -0.02 0.65 -0.09 -0.55 8.43 8.43 3naqA1 GLY 347 HA2 -0.08 0.01 0.45 -0.51 4.01 3.88 3naqA1 GLY 347 HA3 -0.04 0.03 0.32 -0.51 4.01 3.81 3naqA1 THR 348 H -0.02 0.57 -0.19 -0.55 8.28 8.08 3naqA1 THR 348 HA -0.11 -0.00 0.40 -0.75 4.39 3.92 3naqA1 THR 348 HB 0.02 0.13 0.15 -0.04 4.32 4.58 3naqA1 THR 348 HG23 0.03 -0.02 -0.12 -0.04 1.22 1.06 3naqA1 LYS 349 H -0.09 0.59 -0.11 -0.55 8.42 8.26 3naqA1 LYS 349 HA -0.07 -0.00 0.31 -0.75 4.32 3.80 3naqA1 LYS 349 HB2 -0.18 0.04 0.09 -0.04 1.87 1.77 3naqA1 LYS 349 HB3 -0.23 0.11 0.16 -0.04 1.79 1.80 3naqA1 LYS 349 HG2 -0.65 0.00 -0.23 -0.04 1.46 0.54 3naqA1 LYS 349 HG3 -1.18 -0.05 0.01 -0.04 1.46 0.20 3naqA1 LYS 349 HD2 -0.40 0.01 -0.01 -0.04 1.69 1.24 3naqA1 LYS 349 HD3 -0.38 0.00 -0.02 -0.04 1.68 1.24 3naqA1 LYS 349 HE2 -0.92 0.00 -0.05 -0.04 2.99 1.99 3naqA1 LYS 349 HE3 -2.26 -0.02 -0.03 -0.04 2.99 0.65 3naqA1 ASP 350 H -0.16 0.54 -0.19 -0.55 8.40 8.04 3naqA1 ASP 350 HA -0.15 0.01 0.39 -0.75 4.63 4.12 3naqA1 ASP 350 HB2 -0.12 0.04 0.14 -0.04 2.71 2.73 3naqA1 ASP 350 HB3 -0.14 0.10 0.20 -0.04 2.70 2.82 3naqA1 MET 351 H -0.24 0.55 -0.17 -0.55 8.47 8.06 3naqA1 MET 351 HA -0.47 0.02 0.40 -0.75 4.52 3.72 3naqA1 MET 351 HB2 -0.47 0.07 0.09 -0.04 2.15 1.81 3naqA1 MET 351 HB3 -1.24 -0.04 -0.05 -0.04 2.03 0.67 3naqA1 MET 351 HG2 -1.18 -0.05 0.02 -0.04 2.63 1.38 3naqA1 MET 351 HG3 -0.46 0.10 0.05 -0.04 2.56 2.21 3naqA1 MET 351 HE3 -0.22 -0.02 -0.27 -0.04 2.10 1.55 3naqA1 LEU 352 H -0.14 0.65 -0.11 -0.55 8.37 8.22 3naqA1 LEU 352 HA -0.23 0.00 0.49 -0.75 4.35 3.86 3naqA1 LEU 352 HB2 0.17 0.10 0.16 -0.04 1.64 2.03 3naqA1 LEU 352 HB3 -0.00 -0.01 -0.03 -0.04 1.64 1.55 3naqA1 LEU 352 HG -0.06 0.09 0.00 -0.04 1.64 1.63 3naqA1 LEU 352 HD13 0.15 -0.03 -0.13 -0.04 0.93 0.88 3naqA1 LEU 352 HD23 -0.12 -0.01 -0.07 -0.04 0.89 0.64 3naqA1 GLU 353 H 0.06 0.63 -0.13 -0.55 8.60 8.61 3naqA1 GLU 353 HA 0.54 0.03 0.36 -0.75 4.29 4.46 3naqA1 GLU 353 HB2 0.01 0.16 0.22 -0.04 2.09 2.43 3naqA1 GLU 353 HB3 0.15 0.00 -0.03 -0.04 1.99 2.07 3naqA1 GLU 353 HG2 0.78 -0.02 0.01 -0.04 2.34 3.07 3naqA1 GLU 353 HG3 -0.36 0.06 -0.00 -0.04 2.34 1.99 3naqA1 ARG 354 H 0.06 0.57 -0.10 -0.55 8.46 8.43 3naqA1 ARG 354 HA 0.13 -0.03 0.43 -0.75 4.34 4.12 3naqA1 ARG 354 HB2 0.21 0.03 0.11 -0.04 1.90 2.22 3naqA1 ARG 354 HB3 0.31 0.21 -0.15 -0.04 1.80 2.12 3naqA1 ARG 354 HG2 0.10 -0.07 -0.05 -0.04 1.67 1.61 3naqA1 ARG 354 HG3 0.05 0.10 0.03 -0.04 1.67 1.80 3naqA1 ARG 354 HD2 0.08 -0.09 -0.13 -0.04 3.22 3.04 3naqA1 ARG 354 HD3 0.18 0.32 -0.20 -0.04 3.22 3.47 3naqA1 TYR 355 H 0.23 0.63 -0.17 -0.55 8.29 8.43 3naqA1 TYR 355 HA 0.10 -0.01 0.40 -0.75 4.56 4.30 3naqA1 TYR 355 HB2 0.22 -0.09 0.07 -0.04 3.06 3.22 3naqA1 TYR 355 HB3 -0.23 0.11 0.23 -0.04 2.98 3.05 3naqA1 TYR 355 HD2 -0.39 -0.00 -0.01 -0.04 7.15 6.71 3naqA1 TYR 355 HE2 0.10 -0.02 -0.06 -0.04 6.85 6.83 3naqA1 PHE 356 H -0.15 0.58 -0.11 -0.55 8.34 8.10 3naqA1 PHE 356 HA -0.33 0.05 0.34 -0.75 4.62 3.94 3naqA1 PHE 356 HB2 0.10 0.05 0.12 -0.04 3.15 3.38 3naqA1 PHE 356 HB3 0.02 0.01 0.06 -0.04 3.06 3.11 3naqA1 PHE 356 HD2 -0.05 -0.00 -0.07 -0.04 7.28 7.12 3naqA1 PHE 356 HE2 -0.25 -0.09 -0.10 -0.04 7.38 6.90 3naqA1 PHE 356 HZ -0.43 -0.10 -0.07 -0.04 7.32 6.68 3naqA1 LYS 357 H 0.14 0.34 -0.34 -0.55 8.42 8.01 3naqA1 LYS 357 HA 0.08 0.11 0.59 -0.75 4.32 4.35 3naqA1 LYS 357 HB2 0.11 0.01 0.09 -0.04 1.87 2.04 3naqA1 LYS 357 HB3 0.08 -0.09 0.10 -0.04 1.79 1.84 3naqA1 LYS 357 HG2 0.11 -0.02 -0.02 -0.04 1.46 1.49 3naqA1 LYS 357 HG3 0.20 0.11 -0.01 -0.04 1.46 1.72 3naqA1 LYS 357 HD2 0.12 -0.03 -0.10 -0.04 1.69 1.64 3naqA1 LYS 357 HD3 0.09 -0.06 -0.02 -0.04 1.68 1.64 3naqA1 LYS 357 HE2 0.14 0.01 -0.03 -0.04 2.99 3.07 3naqA1 LYS 357 HE3 0.22 0.01 -0.03 -0.04 2.99 3.14 3naqA1 GLY 358 H 0.01 0.41 -0.33 -0.55 8.43 7.98 3naqA1 GLY 358 HA2 0.00 0.02 0.27 -0.51 4.01 3.79 3naqA1 GLY 358 HA3 0.01 -0.00 0.50 -0.51 4.01 4.01 3naqA1 GLU 359 H 0.09 0.63 -0.02 -0.55 8.60 8.76 3naqA1 GLU 359 HA 0.05 0.11 0.85 -0.75 4.29 4.55 3naqA1 GLU 359 HB2 0.11 -0.06 0.04 -0.04 2.09 2.14 3naqA1 GLU 359 HB3 0.08 -0.00 0.00 -0.04 1.99 2.04 3naqA1 GLU 359 HG2 0.05 -0.02 -0.07 -0.04 2.34 2.26 3naqA1 GLU 359 HG3 0.06 0.11 -0.30 -0.04 2.34 2.18 3naqA1 ASP 360 H 0.06 0.09 0.11 -0.55 8.40 8.12 3naqA1 ASP 360 HA 0.05 0.04 0.46 -0.75 4.63 4.43 3naqA1 ASP 360 HB2 0.09 -0.05 0.05 -0.04 2.71 2.76 3naqA1 ASP 360 HB3 0.19 0.11 -0.04 -0.04 2.70 2.91 3naqA1 PHE 361 H 0.13 0.07 0.11 -0.55 8.34 8.10 3naqA1 PHE 361 HA -0.07 0.15 0.46 -0.75 4.62 4.40 3naqA1 PHE 361 HB2 -1.10 -0.03 -0.03 -0.04 3.15 1.95 3naqA1 PHE 361 HB3 -0.36 -0.01 0.09 -0.04 3.06 2.74 3naqA1 PHE 361 HD2 -0.37 0.01 -0.15 -0.04 7.28 6.73 3naqA1 PHE 361 HE2 -0.03 0.03 -0.07 -0.04 7.38 7.27 3naqA1 PHE 361 HZ -0.05 0.01 -0.08 -0.04 7.32 7.17 3naqA1 PRO 362 HA 0.07 0.07 0.60 -0.51 4.44 4.66 3naqA1 PRO 362 HB2 -0.01 -0.09 0.07 -0.04 2.28 2.20 3naqA1 PRO 362 HB3 0.01 0.03 0.11 -0.04 2.02 2.14 3naqA1 PRO 362 HG2 -0.05 0.04 0.09 -0.04 2.03 2.07 3naqA1 PRO 362 HG3 -0.00 0.10 0.09 -0.04 2.03 2.18 3naqA1 PRO 362 HD2 -0.09 0.07 0.19 -0.04 3.68 3.80 3naqA1 PRO 362 HD3 -0.00 0.22 0.16 -0.04 3.65 3.99 3naqA1 THR 363 H 0.10 0.16 0.19 -0.55 8.28 8.18 3naqA1 THR 363 HA 0.33 0.14 0.30 -0.75 4.39 4.41 3naqA1 THR 363 HB 0.09 -0.05 0.12 -0.04 4.32 4.43 3naqA1 THR 363 HG23 0.10 0.02 0.00 -0.04 1.22 1.30 3naqA1 GLU 364 H 0.07 0.05 -0.23 -0.55 8.60 7.93 3naqA1 GLU 364 HA 0.09 0.11 0.30 -0.75 4.29 4.03 3naqA1 GLU 364 HB2 0.05 -0.03 0.09 -0.04 2.09 2.15 3naqA1 GLU 364 HB3 0.05 -0.00 0.08 -0.04 1.99 2.07 3naqA1 GLU 364 HG2 0.02 0.07 -0.17 -0.04 2.34 2.21 3naqA1 GLU 364 HG3 0.03 -0.00 -0.06 -0.04 2.34 2.26 3naqA1 ASN 365 H 0.01 0.45 -0.53 -0.55 8.53 7.92 3naqA1 ASN 365 HA -0.01 -0.00 0.68 -0.75 4.76 4.67 3naqA1 ASN 365 HB2 -0.15 0.20 0.09 -0.04 2.88 2.98 3naqA1 ASN 365 HB3 -0.14 -0.06 0.16 -0.04 2.79 2.71 3naqA1 ASN 365 HD21 -0.10 -0.05 0.06 -0.04 7.03 6.90 3naqA1 ASN 365 HD22 -0.22 0.03 0.04 -0.04 7.74 7.55 3naqA1 TYR 366 H 0.14 0.38 -0.12 -0.55 8.29 8.15 3naqA1 TYR 366 HA 0.06 0.10 0.71 -0.75 4.56 4.68 3naqA1 TYR 366 HB2 0.03 0.10 0.12 -0.04 3.06 3.27 3naqA1 TYR 366 HB3 -0.01 -0.03 -0.25 -0.04 2.98 2.65 3naqA1 TYR 366 HD2 0.01 0.10 0.01 -0.04 7.15 7.23 3naqA1 TYR 366 HE2 -0.26 0.08 -0.03 -0.04 6.85 6.60 3naqA1 ILE 367 H 0.04 0.69 0.47 -0.55 8.25 8.91 3naqA1 ILE 367 HA -0.31 0.09 0.83 -0.75 4.18 4.05 3naqA1 ILE 367 HB -0.21 0.01 0.04 -0.04 1.89 1.68 3naqA1 ILE 367 HG12 -0.35 -0.02 -0.08 -0.04 1.49 1.00 3naqA1 ILE 367 HG13 -0.10 0.10 -0.20 -0.04 1.21 0.97 3naqA1 ILE 367 HG23 -1.02 -0.02 -0.08 -0.04 0.93 -0.23 3naqA1 ILE 367 HD13 -0.14 -0.04 -0.16 -0.04 0.88 0.50 3naqA1 VAL 368 H -0.01 0.45 0.40 -0.55 8.24 8.53 3naqA1 VAL 368 HA -0.05 0.28 0.78 -0.75 4.13 4.39 3naqA1 VAL 368 HB -0.03 -0.13 -0.05 -0.04 2.12 1.87 3naqA1 VAL 368 HG13 -0.03 0.01 -0.45 -0.04 0.97 0.45 3naqA1 VAL 368 HG23 -0.09 -0.02 -0.21 -0.04 0.95 0.60 3naqA1 LYS 369 H -0.10 0.76 0.14 -0.55 8.42 8.67 3naqA1 LYS 369 HA -0.16 0.11 1.02 -0.75 4.32 4.54 3naqA1 LYS 369 HB2 -0.84 -0.04 -0.04 -0.04 1.87 0.90 3naqA1 LYS 369 HB3 -0.33 0.03 0.13 -0.04 1.79 1.58 3naqA1 LYS 369 HG2 -0.33 0.07 -0.23 -0.04 1.46 0.93 3naqA1 LYS 369 HG3 -0.69 -0.00 0.02 -0.04 1.46 0.74 3naqA1 LYS 369 HD2 -1.31 -0.04 -0.02 -0.04 1.69 0.28 3naqA1 LYS 369 HD3 -0.41 -0.00 -0.02 -0.04 1.68 1.20 3naqA1 LYS 369 HE2 -0.25 0.06 -0.05 -0.04 2.99 2.71 3naqA1 LYS 369 HE3 -0.37 -0.04 -0.01 -0.04 2.99 2.53 3naqA1 ASP 370 H -0.07 0.14 0.01 -0.55 8.40 7.93 3naqA1 ASP 370 HA -0.03 0.27 0.16 -0.75 4.63 4.27 3naqA1 ASP 370 HB2 -0.09 0.02 -0.10 -0.04 2.71 2.50 3naqA1 ASP 370 HB3 -0.04 0.05 0.19 -0.04 2.70 2.85 3naqA1 GLY 371 H -0.04 0.56 -0.40 -0.55 8.43 8.01 3naqA1 GLY 371 HA2 -0.02 -0.03 0.35 -0.51 4.01 3.80 3naqA1 GLY 371 HA3 -0.02 0.16 0.43 -0.51 4.01 4.06 3naqA1 GLU 372 H -0.06 0.59 -0.48 -0.55 8.60 8.10 3naqA1 GLU 372 HA -0.03 0.13 0.97 -0.75 4.29 4.61 3naqA1 GLU 372 HB2 -0.08 0.05 0.16 -0.04 2.09 2.17 3naqA1 GLU 372 HB3 -0.04 -0.03 -0.04 -0.04 1.99 1.83 3naqA1 GLU 372 HG2 -0.05 0.21 -0.12 -0.04 2.34 2.34 3naqA1 GLU 372 HG3 -0.05 -0.06 -0.00 -0.04 2.34 2.18 3naqA1 LEU 373 H -0.01 0.18 0.07 -0.55 8.37 8.07 3naqA1 LEU 373 HA -0.02 0.09 0.54 -0.75 4.35 4.20 3naqA1 LEU 373 HB2 0.01 0.00 0.07 -0.04 1.64 1.67 3naqA1 LEU 373 HB3 0.04 -0.00 -0.13 -0.04 1.64 1.51 3naqA1 LEU 373 HG -0.00 -0.01 -0.16 -0.04 1.64 1.43 3naqA1 LEU 373 HD13 0.07 -0.02 -0.34 -0.04 0.93 0.60 3naqA1 LEU 373 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 3naqA1 ALA 374 H 0.01 0.66 0.29 -0.55 8.40 8.81 3naqA1 ALA 374 HA 0.05 0.11 0.41 -0.75 4.34 4.15 3naqA1 ALA 374 HB3 0.16 -0.01 0.09 -0.04 1.41 1.61 3naqA1 PRO 375 HA 0.05 0.10 0.19 -0.51 4.44 4.27 3naqA1 PRO 375 HB2 0.02 0.02 0.01 -0.04 2.28 2.29 3naqA1 PRO 375 HB3 0.02 0.07 0.12 -0.04 2.02 2.19 3naqA1 PRO 375 HG2 0.04 -0.03 0.08 -0.04 2.03 2.08 3naqA1 PRO 375 HG3 0.03 0.07 0.09 -0.04 2.03 2.17 3naqA1 PRO 375 HD2 0.07 0.07 0.18 -0.04 3.68 3.96 3naqA1 PRO 375 HD3 0.04 0.19 0.21 -0.04 3.65 4.04 3naqA1 GLN 376 H 0.07 0.10 -0.24 -0.55 8.47 7.86 3naqA1 GLN 376 HA -0.04 0.05 0.44 -0.75 4.36 4.06 3naqA1 GLN 376 HB2 -0.01 0.02 -0.04 -0.04 2.15 2.08 3naqA1 GLN 376 HB3 -0.27 -0.02 -0.02 -0.04 2.02 1.67 3naqA1 GLN 376 HG2 -0.04 -0.03 0.02 -0.04 2.40 2.31 3naqA1 GLN 376 HG3 -0.02 0.01 0.05 -0.04 2.39 2.38 3naqA1 GLN 376 HE21 0.05 0.03 0.01 -0.04 6.97 7.01 3naqA1 GLN 376 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 3naqA1 TYR 377 H 0.21 0.59 -0.40 -0.55 8.29 8.14 3naqA1 TYR 377 HA 0.01 0.13 0.78 -0.75 4.56 4.72 3naqA1 TYR 377 HB2 0.01 0.17 0.02 -0.04 3.06 3.22 3naqA1 TYR 377 HB3 0.00 -0.10 0.06 -0.04 2.98 2.90 3naqA1 TYR 377 HD2 0.01 -0.00 -0.01 -0.04 7.15 7.11 3naqA1 TYR 377 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 3naqA1 ARG 378 H 0.07 0.35 -0.27 -0.55 8.46 8.06 3naqA1 ARG 378 HA 0.06 0.08 0.32 -0.75 4.34 4.04 3naqA1 ARG 378 HB2 0.03 0.12 0.09 -0.04 1.90 2.09 3naqA1 ARG 378 HB3 0.03 -0.03 0.05 -0.04 1.80 1.81 3naqA1 ARG 378 HG2 0.04 -0.04 -0.08 -0.04 1.67 1.55 3naqA1 ARG 378 HG3 0.07 0.08 -0.21 -0.04 1.67 1.57 3naqA1 ARG 378 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 3naqA1 ARG 378 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16