============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TYR 4 0.840 -83.089 36.095 81.762 -99.200 -91.000 TYR 9 0.840 -97.689 43.266 74.336 -99.200 -91.000 PHE 16 1.000 -92.931 44.203 74.641 -99.200 -91.000 TYR 25 0.840 -79.598 45.691 69.666 -99.200 -91.000 TYR 50 0.840 -90.473 46.513 77.985 -99.200 -91.000 PHE 56 1.000 -84.916 33.512 65.818 -99.200 -91.000 PHE 89 1.000 -74.251 22.742 56.514 -99.200 -91.000 PHE 126 1.000 -62.000 33.706 31.921 -99.200 -91.000 PHE 149 1.000 -80.594 43.371 37.517 -99.200 -91.000 PHE 183 1.000 -65.121 28.151 41.106 -99.200 -91.000 PHE 187 1.000 -78.147 27.179 44.510 -99.200 -91.000 TYR 199 0.840 -83.347 22.535 38.247 -99.200 -91.000 PHE 200 1.000 -81.683 25.792 42.202 -99.200 -91.000 PHE 204 1.000 -75.379 22.874 43.408 -99.200 -91.000 PHE 216 1.000 -75.052 27.655 54.473 -99.200 -91.000 TYR 240 0.840 -63.135 28.879 57.755 -99.200 -91.000 PHE 243 1.000 -61.455 37.365 51.270 -99.200 -91.000 HIS 245 0.900 -59.316 26.974 55.477 -99.200 -91.000 TYR 247 0.840 -61.492 25.749 49.155 -99.200 -91.000 HIS 248 0.900 -59.326 32.049 43.369 -99.200 -91.000 TYR 259 0.840 -82.238 39.586 52.296 -99.200 -91.000 TYR 279 0.840 -90.269 45.473 48.583 -99.200 -91.000 TYR 282 0.840 -84.017 48.558 57.568 -99.200 -91.000 TYR 284 0.840 -77.308 51.955 49.113 -99.200 -91.000 TYR 291 0.840 -76.864 42.521 46.571 -99.200 -91.000 HIS 319 0.900 -89.991 46.280 43.179 -99.200 -91.000 TYR 327 0.840 -78.655 54.028 42.180 -99.200 -91.000 HIS 340 0.900 -88.663 31.581 28.271 -99.200 -91.000 TYR 345 0.840 -81.197 27.641 29.268 -99.200 -91.000 HIS 371 0.900 -62.208 37.947 26.719 -99.200 -91.000 TYR 379 0.840 -72.917 46.744 23.407 -99.200 -91.000 TYR 382 0.840 -77.376 41.314 19.038 -99.200 -91.000 TYR 407 0.840 -72.309 46.308 10.075 -99.200 -91.000 PHE 410 1.000 -72.076 39.989 13.826 -99.200 -91.000 PHE 414 1.000 -74.327 38.112 19.414 -99.200 -91.000 PHE 417 1.000 -75.272 29.212 13.877 -99.200 -91.000 PHE 418 1.000 -71.473 35.153 21.639 -99.200 -91.000 TRP 436 1.040 -61.675 35.993 16.369 -99.200 -91.000 TRP6 436 1.020 -61.345 37.829 14.933 -99.200 -91.000 HIS 454 0.900 -55.484 41.276 18.773 -99.200 -91.000 TYR 458 0.840 -57.051 34.941 17.180 -99.200 -91.000 TYR 459 0.840 -62.209 38.390 8.469 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gqbD1 LYS 5 HA -0.02 -0.12 0.18 -0.75 4.32 3.61 3gqbD1 LYS 5 HB2 -0.01 -0.05 0.04 -0.04 1.87 1.81 3gqbD1 LYS 5 HB3 -0.00 -0.03 0.04 -0.04 1.79 1.76 3gqbD1 LYS 5 HG2 -0.01 -0.05 -0.01 -0.04 1.46 1.35 3gqbD1 LYS 5 HG3 -0.01 0.12 -0.17 -0.04 1.46 1.35 3gqbD1 LYS 5 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 3gqbD1 LYS 5 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.59 3gqbD1 LYS 5 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.86 3gqbD1 LYS 5 HE3 0.01 0.07 -0.04 -0.04 2.99 3.00 3gqbD1 LYS 6 H -0.06 0.01 0.07 -0.55 8.42 7.89 3gqbD1 LYS 6 HA -0.17 0.02 0.37 -0.75 4.32 3.78 3gqbD1 LYS 6 HB2 -0.22 -0.06 0.06 -0.04 1.87 1.60 3gqbD1 LYS 6 HB3 -0.69 0.05 -0.07 -0.04 1.79 1.04 3gqbD1 LYS 6 HG2 -0.15 0.03 0.05 -0.04 1.46 1.34 3gqbD1 LYS 6 HG3 -0.08 -0.02 0.07 -0.04 1.46 1.39 3gqbD1 LYS 6 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.63 3gqbD1 LYS 6 HD3 -0.29 0.01 -0.03 -0.04 1.68 1.33 3gqbD1 LYS 6 HE2 -0.08 0.02 0.01 -0.04 2.99 2.90 3gqbD1 LYS 6 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.92 3gqbD1 GLU 7 H -0.21 0.16 0.23 -0.55 8.60 8.24 3gqbD1 GLU 7 HA -0.08 0.29 0.76 -0.75 4.29 4.51 3gqbD1 GLU 7 HB2 -0.07 -0.07 0.11 -0.04 2.09 2.02 3gqbD1 GLU 7 HB3 -0.03 -0.02 -0.06 -0.04 1.99 1.84 3gqbD1 GLU 7 HG2 -0.05 0.15 -0.17 -0.04 2.34 2.23 3gqbD1 GLU 7 HG3 -0.03 -0.05 -0.05 -0.04 2.34 2.17 3gqbD1 TYR 8 H 0.16 0.85 0.25 -0.55 8.29 9.01 3gqbD1 TYR 8 HA 0.01 0.16 1.05 -0.75 4.56 5.02 3gqbD1 TYR 8 HB2 0.01 -0.08 0.09 -0.04 3.06 3.05 3gqbD1 TYR 8 HB3 0.02 0.05 0.01 -0.04 2.98 3.02 3gqbD1 TYR 8 HD2 0.01 0.18 -0.10 -0.04 7.15 7.19 3gqbD1 TYR 8 HE2 0.00 -0.06 -0.05 -0.04 6.85 6.70 3gqbD1 THR 9 H 0.08 0.15 0.15 -0.55 8.28 8.10 3gqbD1 THR 9 HA 0.06 0.35 1.05 -0.75 4.39 5.09 3gqbD1 THR 9 HB 0.02 0.06 0.10 -0.04 4.32 4.46 3gqbD1 THR 9 HG23 0.01 0.01 -0.22 -0.04 1.22 0.99 3gqbD1 GLY 10 H 0.10 0.07 0.01 -0.55 8.43 8.06 3gqbD1 GLY 10 HA2 0.05 0.19 0.49 -0.51 4.01 4.23 3gqbD1 GLY 10 HA3 0.07 -0.03 0.39 -0.51 4.01 3.93 3gqbD1 ILE 11 H 0.05 0.66 -0.05 -0.55 8.25 8.36 3gqbD1 ILE 11 HA 0.07 0.18 0.79 -0.75 4.18 4.47 3gqbD1 ILE 11 HB 0.03 0.06 0.20 -0.04 1.89 2.14 3gqbD1 ILE 11 HG12 0.06 -0.13 -0.23 -0.04 1.49 1.15 3gqbD1 ILE 11 HG13 0.04 0.27 -0.03 -0.04 1.21 1.45 3gqbD1 ILE 11 HG23 0.03 -0.03 -0.14 -0.04 0.93 0.76 3gqbD1 ILE 11 HD13 0.04 -0.03 -0.19 -0.04 0.88 0.66 3gqbD1 THR 12 H 0.07 0.49 0.34 -0.55 8.28 8.63 3gqbD1 THR 12 HA 0.02 0.23 0.93 -0.75 4.39 4.81 3gqbD1 THR 12 HB -0.02 -0.03 0.08 -0.04 4.32 4.31 3gqbD1 THR 12 HG23 0.03 0.03 -0.11 -0.04 1.22 1.13 3gqbD1 TYR 13 H 0.05 0.20 0.08 -0.55 8.29 8.07 3gqbD1 TYR 13 HA -0.16 0.09 0.69 -0.75 4.56 4.42 3gqbD1 TYR 13 HB2 -0.34 0.15 -0.39 -0.04 3.06 2.44 3gqbD1 TYR 13 HB3 -0.64 -0.09 -0.08 -0.04 2.98 2.12 3gqbD1 TYR 13 HD2 -0.57 -0.02 -0.23 -0.04 7.15 6.30 3gqbD1 TYR 13 HE2 -0.22 0.01 -0.12 -0.04 6.85 6.47 3gqbD1 ILE 14 H -0.47 0.25 0.14 -0.55 8.25 7.62 3gqbD1 ILE 14 HA -0.12 0.33 0.90 -0.75 4.18 4.54 3gqbD1 ILE 14 HB -0.16 -0.05 0.01 -0.04 1.89 1.65 3gqbD1 ILE 14 HG12 -0.02 0.06 -0.06 -0.04 1.49 1.44 3gqbD1 ILE 14 HG13 -0.06 -0.16 -0.48 -0.04 1.21 0.47 3gqbD1 ILE 14 HG23 -0.06 0.02 -0.19 -0.04 0.93 0.65 3gqbD1 ILE 14 HD13 -0.04 0.02 -0.26 -0.04 0.88 0.56 3gqbD1 SER 15 H -0.09 0.78 0.15 -0.55 8.46 8.75 3gqbD1 SER 15 HA -0.17 0.02 0.52 -0.75 4.49 4.11 3gqbD1 SER 15 HB2 -0.60 0.06 -0.22 -0.04 3.95 3.15 3gqbD1 SER 15 HB3 0.00 -0.01 -0.03 -0.04 3.93 3.85 3gqbD1 GLY 16 H -0.04 0.10 0.12 -0.55 8.43 8.05 3gqbD1 GLY 16 HA2 0.00 -0.01 0.35 -0.51 4.01 3.84 3gqbD1 GLY 16 HA3 0.02 0.15 0.56 -0.51 4.01 4.23 3gqbD1 PRO 17 HA 0.04 0.14 0.71 -0.51 4.44 4.82 3gqbD1 PRO 17 HB2 0.06 -0.02 0.12 -0.04 2.28 2.40 3gqbD1 PRO 17 HB3 0.05 0.00 0.11 -0.04 2.02 2.14 3gqbD1 PRO 17 HG2 0.07 0.13 0.14 -0.04 2.03 2.33 3gqbD1 PRO 17 HG3 0.05 -0.00 0.14 -0.04 2.03 2.18 3gqbD1 PRO 17 HD2 0.06 0.16 0.34 -0.04 3.68 4.19 3gqbD1 PRO 17 HD3 0.04 0.00 0.22 -0.04 3.65 3.86 3gqbD1 LEU 18 H 0.09 0.55 -0.07 -0.55 8.37 8.40 3gqbD1 LEU 18 HA 0.13 0.30 0.84 -0.75 4.35 4.86 3gqbD1 LEU 18 HB2 0.31 -0.01 0.10 -0.04 1.64 2.00 3gqbD1 LEU 18 HB3 0.41 -0.03 -0.05 -0.04 1.64 1.93 3gqbD1 LEU 18 HG 0.15 0.05 0.06 -0.04 1.64 1.85 3gqbD1 LEU 18 HD13 0.23 -0.02 -0.07 -0.04 0.93 1.03 3gqbD1 LEU 18 HD23 0.10 -0.01 -0.13 -0.04 0.89 0.80 3gqbD1 LEU 19 H 0.14 0.73 0.43 -0.55 8.37 9.12 3gqbD1 LEU 19 HA 0.21 0.26 0.80 -0.75 4.35 4.87 3gqbD1 LEU 19 HB2 0.07 0.01 0.14 -0.04 1.64 1.82 3gqbD1 LEU 19 HB3 0.06 0.00 -0.05 -0.04 1.64 1.60 3gqbD1 LEU 19 HG 0.04 -0.04 -0.08 -0.04 1.64 1.52 3gqbD1 LEU 19 HD13 0.09 -0.01 -0.58 -0.04 0.93 0.39 3gqbD1 LEU 19 HD23 0.02 0.00 -0.16 -0.04 0.89 0.71 3gqbD1 PHE 20 H 0.32 0.61 0.31 -0.55 8.34 9.04 3gqbD1 PHE 20 HA 0.07 0.37 1.20 -0.75 4.62 5.50 3gqbD1 PHE 20 HB2 -0.08 -0.11 0.12 -0.04 3.15 3.04 3gqbD1 PHE 20 HB3 -0.25 0.01 -0.10 -0.04 3.06 2.67 3gqbD1 PHE 20 HD2 -0.54 -0.12 -0.61 -0.04 7.28 5.97 3gqbD1 PHE 20 HE2 -0.10 0.01 -0.18 -0.04 7.38 7.06 3gqbD1 PHE 20 HZ -0.10 0.02 -0.13 -0.04 7.32 7.07 3gqbD1 VAL 21 H 0.12 0.59 0.27 -0.55 8.24 8.67 3gqbD1 VAL 21 HA 0.10 0.18 0.91 -0.75 4.13 4.57 3gqbD1 VAL 21 HB -0.03 -0.06 -0.06 -0.04 2.12 1.94 3gqbD1 VAL 21 HG13 0.08 0.03 -0.23 -0.04 0.97 0.81 3gqbD1 VAL 21 HG23 0.01 0.03 -0.14 -0.04 0.95 0.80 3gqbD1 GLU 22 H 0.09 0.98 0.30 -0.55 8.60 9.43 3gqbD1 GLU 22 HA 0.15 0.19 0.76 -0.75 4.29 4.63 3gqbD1 GLU 22 HB2 0.08 0.19 0.24 -0.04 2.09 2.56 3gqbD1 GLU 22 HB3 0.08 -0.05 0.10 -0.04 1.99 2.08 3gqbD1 GLU 22 HG2 0.12 0.13 0.16 -0.04 2.34 2.70 3gqbD1 GLU 22 HG3 0.08 -0.04 0.02 -0.04 2.34 2.35 3gqbD1 ASN 23 H 0.08 0.29 0.20 -0.55 8.53 8.56 3gqbD1 ASN 23 HA 0.06 0.03 0.40 -0.75 4.76 4.50 3gqbD1 ASN 23 HB2 0.09 0.02 -0.26 -0.04 2.88 2.69 3gqbD1 ASN 23 HB3 0.10 0.00 0.22 -0.04 2.79 3.07 3gqbD1 ASN 23 HD21 0.04 0.01 0.03 -0.04 7.03 7.07 3gqbD1 ASN 23 HD22 0.05 0.00 0.03 -0.04 7.74 7.78 3gqbD1 ALA 24 H 0.01 0.13 -0.18 -0.55 8.40 7.80 3gqbD1 ALA 24 HA -0.05 0.20 0.87 -0.75 4.34 4.61 3gqbD1 ALA 24 HB3 -0.28 0.03 -0.10 -0.04 1.41 1.01 3gqbD1 LYS 25 H -0.00 0.09 -0.02 -0.55 8.42 7.94 3gqbD1 LYS 25 HA -0.04 0.12 0.35 -0.75 4.32 4.00 3gqbD1 LYS 25 HB2 0.02 -0.04 -0.02 -0.04 1.87 1.79 3gqbD1 LYS 25 HB3 0.00 0.04 -0.13 -0.04 1.79 1.66 3gqbD1 LYS 25 HG2 -0.03 0.06 -0.02 -0.04 1.46 1.43 3gqbD1 LYS 25 HG3 -0.00 0.04 0.11 -0.04 1.46 1.56 3gqbD1 LYS 25 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 3gqbD1 LYS 25 HD3 -0.01 -0.06 0.02 -0.04 1.68 1.58 3gqbD1 LYS 25 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 3gqbD1 LYS 25 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 3gqbD1 ASP 26 H 0.03 -0.03 -0.78 -0.55 8.40 7.08 3gqbD1 ASP 26 HA 0.02 0.18 0.58 -0.75 4.63 4.65 3gqbD1 ASP 26 HB2 0.08 -0.00 0.06 -0.04 2.71 2.82 3gqbD1 ASP 26 HB3 0.06 -0.01 -0.04 -0.04 2.70 2.66 3gqbD1 LEU 27 H -0.10 0.70 -0.09 -0.55 8.37 8.33 3gqbD1 LEU 27 HA -0.04 0.03 0.73 -0.75 4.35 4.32 3gqbD1 LEU 27 HB2 -0.19 0.09 0.08 -0.04 1.64 1.58 3gqbD1 LEU 27 HB3 -0.12 0.03 -0.11 -0.04 1.64 1.40 3gqbD1 LEU 27 HG -0.56 -0.03 -0.06 -0.04 1.64 0.95 3gqbD1 LEU 27 HD13 -0.31 -0.01 -0.13 -0.04 0.93 0.44 3gqbD1 LEU 27 HD23 -0.04 0.00 -0.07 -0.04 0.89 0.74 3gqbD1 ALA 28 H -0.01 0.09 0.10 -0.55 8.40 8.04 3gqbD1 ALA 28 HA 0.02 0.10 0.53 -0.75 4.34 4.23 3gqbD1 ALA 28 HB3 0.01 0.02 0.06 -0.04 1.41 1.47 3gqbD1 TYR 29 H 0.14 0.11 0.12 -0.55 8.29 8.11 3gqbD1 TYR 29 HA -0.05 -0.01 0.33 -0.75 4.56 4.07 3gqbD1 TYR 29 HB2 -0.05 -0.02 0.07 -0.04 3.06 3.02 3gqbD1 TYR 29 HB3 -0.04 -0.01 0.15 -0.04 2.98 3.04 3gqbD1 TYR 29 HD2 -0.05 -0.08 -0.18 -0.04 7.15 6.80 3gqbD1 TYR 29 HE2 -0.04 0.15 -0.07 -0.04 6.85 6.85 3gqbD1 GLY 30 H -0.44 0.53 0.31 -0.55 8.43 8.29 3gqbD1 GLY 30 HA2 -0.38 0.05 0.40 -0.51 4.01 3.56 3gqbD1 GLY 30 HA3 -0.36 0.06 0.64 -0.51 4.01 3.84 3gqbD1 ALA 31 H -0.11 0.36 -0.10 -0.55 8.40 8.01 3gqbD1 ALA 31 HA -0.04 0.20 0.42 -0.75 4.34 4.17 3gqbD1 ALA 31 HB3 -0.04 -0.04 0.07 -0.04 1.41 1.36 3gqbD1 ILE 32 H -0.00 0.41 0.21 -0.55 8.25 8.32 3gqbD1 ILE 32 HA 0.02 0.21 0.93 -0.75 4.18 4.58 3gqbD1 ILE 32 HB 0.03 -0.08 0.13 -0.04 1.89 1.93 3gqbD1 ILE 32 HG12 0.03 -0.01 -0.13 -0.04 1.49 1.33 3gqbD1 ILE 32 HG13 0.07 -0.03 -0.01 -0.04 1.21 1.20 3gqbD1 ILE 32 HG23 0.12 0.01 0.01 -0.04 0.93 1.03 3gqbD1 ILE 32 HD13 0.14 0.01 -0.06 -0.04 0.88 0.93 3gqbD1 VAL 33 H -0.11 0.60 0.27 -0.55 8.24 8.45 3gqbD1 VAL 33 HA -0.02 0.11 1.12 -0.75 4.13 4.59 3gqbD1 VAL 33 HB -0.03 0.04 0.01 -0.04 2.12 2.10 3gqbD1 VAL 33 HG13 -0.05 -0.02 -0.39 -0.04 0.97 0.47 3gqbD1 VAL 33 HG23 -0.12 -0.01 -0.34 -0.04 0.95 0.44 3gqbD1 ASP 34 H -0.00 0.74 0.35 -0.55 8.40 8.93 3gqbD1 ASP 34 HA -0.03 0.20 0.87 -0.75 4.63 4.92 3gqbD1 ASP 34 HB2 0.01 0.09 0.02 -0.04 2.71 2.79 3gqbD1 ASP 34 HB3 0.01 -0.01 -0.11 -0.04 2.70 2.55 3gqbD1 ILE 35 H -0.02 0.29 0.27 -0.55 8.25 8.24 3gqbD1 ILE 35 HA -0.00 0.30 0.98 -0.75 4.18 4.70 3gqbD1 ILE 35 HB -0.04 -0.03 0.06 -0.04 1.89 1.84 3gqbD1 ILE 35 HG12 -0.03 -0.01 -0.25 -0.04 1.49 1.16 3gqbD1 ILE 35 HG13 -0.07 -0.09 -0.80 -0.04 1.21 0.20 3gqbD1 ILE 35 HG23 -0.01 -0.01 -0.26 -0.04 0.93 0.61 3gqbD1 ILE 35 HD13 -0.11 -0.01 -0.37 -0.04 0.88 0.35 3gqbD1 LYS 36 H 0.01 0.55 0.28 -0.55 8.42 8.70 3gqbD1 LYS 36 HA 0.00 0.31 1.20 -0.75 4.32 5.07 3gqbD1 LYS 36 HB2 0.00 0.10 -0.02 -0.04 1.87 1.92 3gqbD1 LYS 36 HB3 0.01 -0.05 -0.04 -0.04 1.79 1.66 3gqbD1 LYS 36 HG2 0.01 0.06 0.09 -0.04 1.46 1.58 3gqbD1 LYS 36 HG3 0.01 -0.04 0.04 -0.04 1.46 1.42 3gqbD1 LYS 36 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.58 3gqbD1 LYS 36 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.57 3gqbD1 LYS 36 HE2 0.00 0.00 -0.06 -0.04 2.99 2.90 3gqbD1 LYS 36 HE3 0.00 0.06 -0.05 -0.04 2.99 2.97 3gqbD1 ASP 37 H 0.00 0.50 0.16 -0.55 8.40 8.52 3gqbD1 ASP 37 HA 0.00 0.14 0.74 -0.75 4.63 4.76 3gqbD1 ASP 37 HB2 -0.00 -0.01 0.03 -0.04 2.71 2.69 3gqbD1 ASP 37 HB3 -0.00 0.07 -0.11 -0.04 2.70 2.61 3gqbD1 GLY 38 H -0.00 0.12 0.10 -0.55 8.43 8.10 3gqbD1 GLY 38 HA2 0.00 0.19 0.41 -0.51 4.01 4.09 3gqbD1 GLY 38 HA3 -0.00 -0.01 0.35 -0.51 4.01 3.84 3gqbD1 THR 39 H -0.00 0.05 -0.08 -0.55 8.28 7.71 3gqbD1 THR 39 HA 0.00 0.08 0.35 -0.75 4.39 4.06 3gqbD1 THR 39 HB 0.00 0.04 0.11 -0.04 4.32 4.43 3gqbD1 THR 39 HG23 -0.00 -0.00 0.06 -0.04 1.22 1.23 3gqbD1 GLY 40 H 0.00 0.41 -0.80 -0.55 8.43 7.50 3gqbD1 GLY 40 HA2 0.00 0.09 0.28 -0.51 4.01 3.87 3gqbD1 GLY 40 HA3 0.00 0.13 0.71 -0.51 4.01 4.34 3gqbD1 ARG 41 H 0.00 -0.05 -0.36 -0.55 8.46 7.50 3gqbD1 ARG 41 HA 0.01 0.08 0.50 -0.75 4.34 4.18 3gqbD1 ARG 41 HB2 0.01 0.02 0.02 -0.04 1.90 1.90 3gqbD1 ARG 41 HB3 0.01 -0.09 0.01 -0.04 1.80 1.68 3gqbD1 ARG 41 HG2 0.01 0.11 -0.25 -0.04 1.67 1.50 3gqbD1 ARG 41 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 3gqbD1 ARG 41 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.13 3gqbD1 ARG 41 HD3 0.01 -0.02 -0.09 -0.04 3.22 3.08 3gqbD1 VAL 42 H 0.01 0.14 0.21 -0.55 8.24 8.05 3gqbD1 VAL 42 HA 0.01 0.32 1.02 -0.75 4.13 4.73 3gqbD1 VAL 42 HB 0.01 -0.03 0.08 -0.04 2.12 2.15 3gqbD1 VAL 42 HG13 0.01 -0.03 -0.20 -0.04 0.97 0.71 3gqbD1 VAL 42 HG23 0.01 0.05 -0.15 -0.04 0.95 0.81 3gqbD1 ARG 43 H -0.00 0.41 0.33 -0.55 8.46 8.65 3gqbD1 ARG 43 HA 0.03 0.09 0.99 -0.75 4.34 4.69 3gqbD1 ARG 43 HB2 -0.01 0.14 0.02 -0.04 1.90 2.01 3gqbD1 ARG 43 HB3 -0.02 0.04 -0.08 -0.04 1.80 1.69 3gqbD1 ARG 43 HG2 0.03 -0.09 0.03 -0.04 1.67 1.60 3gqbD1 ARG 43 HG3 0.02 0.00 -0.36 -0.04 1.67 1.29 3gqbD1 ARG 43 HD2 0.00 0.03 -0.11 -0.04 3.22 3.09 3gqbD1 ARG 43 HD3 0.02 0.03 -0.11 -0.04 3.22 3.12 3gqbD1 GLY 44 H 0.07 0.07 0.25 -0.55 8.43 8.26 3gqbD1 GLY 44 HA2 -0.14 0.35 0.81 -0.51 4.01 4.52 3gqbD1 GLY 44 HA3 0.09 0.01 0.42 -0.51 4.01 4.02 3gqbD1 GLY 45 H -0.59 0.55 0.38 -0.55 8.43 8.22 3gqbD1 GLY 45 HA2 -1.36 0.19 0.48 -0.51 4.01 2.80 3gqbD1 GLY 45 HA3 -0.47 -0.01 0.26 -0.51 4.01 3.28 3gqbD1 GLN 46 H -0.20 0.36 0.23 -0.55 8.47 8.31 3gqbD1 GLN 46 HA -0.07 0.32 0.98 -0.75 4.36 4.84 3gqbD1 GLN 46 HB2 0.27 -0.02 -0.18 -0.04 2.15 2.18 3gqbD1 GLN 46 HB3 0.09 -0.04 0.02 -0.04 2.02 2.04 3gqbD1 GLN 46 HG2 -0.09 0.02 -0.35 -0.04 2.40 1.94 3gqbD1 GLN 46 HG3 -0.03 0.19 -0.23 -0.04 2.39 2.27 3gqbD1 GLN 46 HE21 -0.04 -0.05 -0.01 -0.04 6.97 6.83 3gqbD1 GLN 46 HE22 -0.05 0.29 0.03 -0.04 7.69 7.92 3gqbD1 VAL 47 H -0.10 0.76 0.17 -0.55 8.24 8.52 3gqbD1 VAL 47 HA -0.09 0.16 0.75 -0.75 4.13 4.20 3gqbD1 VAL 47 HB -0.12 -0.09 0.28 -0.04 2.12 2.16 3gqbD1 VAL 47 HG13 -0.06 0.01 -0.25 -0.04 0.97 0.64 3gqbD1 VAL 47 HG23 -0.09 0.02 -0.11 -0.04 0.95 0.73 3gqbD1 ILE 48 H -0.06 0.63 0.45 -0.55 8.25 8.72 3gqbD1 ILE 48 HA -0.19 0.19 0.92 -0.75 4.18 4.34 3gqbD1 ILE 48 HB 0.01 -0.01 0.14 -0.04 1.89 1.99 3gqbD1 ILE 48 HG12 -0.02 0.08 -0.06 -0.04 1.49 1.44 3gqbD1 ILE 48 HG13 -0.01 -0.03 -0.24 -0.04 1.21 0.89 3gqbD1 ILE 48 HG23 -0.02 0.03 -0.08 -0.04 0.93 0.81 3gqbD1 ILE 48 HD13 0.03 -0.00 -0.06 -0.04 0.88 0.80 3gqbD1 GLU 49 H -0.02 0.28 0.20 -0.55 8.60 8.52 3gqbD1 GLU 49 HA 0.12 0.10 0.43 -0.75 4.29 4.20 3gqbD1 GLU 49 HB2 0.00 0.24 0.06 -0.04 2.09 2.35 3gqbD1 GLU 49 HB3 -0.09 -0.09 -0.02 -0.04 1.99 1.75 3gqbD1 GLU 49 HG2 -0.16 -0.01 -0.17 -0.04 2.34 1.96 3gqbD1 GLU 49 HG3 -0.08 0.04 0.07 -0.04 2.34 2.33 3gqbD1 VAL 50 H -0.06 0.32 0.17 -0.55 8.24 8.13 3gqbD1 VAL 50 HA -0.13 0.13 0.97 -0.75 4.13 4.35 3gqbD1 VAL 50 HB -0.05 0.06 -0.13 -0.04 2.12 1.95 3gqbD1 VAL 50 HG13 -0.06 0.12 -0.13 -0.04 0.97 0.86 3gqbD1 VAL 50 HG23 0.06 -0.03 -0.10 -0.04 0.95 0.84 3gqbD1 SER 51 H -0.20 0.47 0.16 -0.55 8.46 8.34 3gqbD1 SER 51 HA -0.12 0.19 0.64 -0.75 4.49 4.44 3gqbD1 SER 51 HB2 -0.17 -0.12 0.22 -0.04 3.95 3.83 3gqbD1 SER 51 HB3 -0.22 0.12 -0.06 -0.04 3.93 3.74 3gqbD1 GLU 52 H -0.09 0.16 0.16 -0.55 8.60 8.29 3gqbD1 GLU 52 HA -0.04 0.10 0.57 -0.75 4.29 4.16 3gqbD1 GLU 52 HB2 -0.03 -0.00 0.09 -0.04 2.09 2.11 3gqbD1 GLU 52 HB3 -0.02 0.04 0.10 -0.04 1.99 2.06 3gqbD1 GLU 52 HG2 -0.04 0.04 0.05 -0.04 2.34 2.35 3gqbD1 GLU 52 HG3 -0.05 -0.03 0.14 -0.04 2.34 2.36 3gqbD1 GLU 53 H -0.11 0.04 -0.05 -0.55 8.60 7.93 3gqbD1 GLU 53 HA 0.06 0.09 0.43 -0.75 4.29 4.12 3gqbD1 GLU 53 HB2 -0.13 -0.01 0.05 -0.04 2.09 1.95 3gqbD1 GLU 53 HB3 0.33 0.04 -0.03 -0.04 1.99 2.29 3gqbD1 GLU 53 HG2 -0.01 -0.03 0.05 -0.04 2.34 2.31 3gqbD1 GLU 53 HG3 0.10 0.04 0.01 -0.04 2.34 2.45 3gqbD1 TYR 54 H -0.36 0.14 -0.16 -0.55 8.29 7.36 3gqbD1 TYR 54 HA -0.02 0.08 0.52 -0.75 4.56 4.38 3gqbD1 TYR 54 HB2 0.02 0.09 -0.15 -0.04 3.06 2.98 3gqbD1 TYR 54 HB3 0.04 0.12 -0.25 -0.04 2.98 2.85 3gqbD1 TYR 54 HD2 -0.16 0.05 -0.53 -0.04 7.15 6.47 3gqbD1 TYR 54 HE2 -0.39 0.01 -0.18 -0.04 6.85 6.25 3gqbD1 ALA 55 H 0.09 0.60 0.30 -0.55 8.40 8.84 3gqbD1 ALA 55 HA -0.13 0.18 1.00 -0.75 4.34 4.64 3gqbD1 ALA 55 HB3 -0.09 0.01 0.04 -0.04 1.41 1.33 3gqbD1 VAL 56 H -0.13 0.58 0.26 -0.55 8.24 8.40 3gqbD1 VAL 56 HA -0.24 0.25 0.97 -0.75 4.13 4.36 3gqbD1 VAL 56 HB -0.14 -0.09 0.09 -0.04 2.12 1.94 3gqbD1 VAL 56 HG13 -0.14 0.02 -0.15 -0.04 0.97 0.67 3gqbD1 VAL 56 HG23 -0.60 -0.00 -0.16 -0.04 0.95 0.15 3gqbD1 ILE 57 H 0.04 0.87 0.39 -0.55 8.25 8.99 3gqbD1 ILE 57 HA -0.05 0.26 1.10 -0.75 4.18 4.74 3gqbD1 ILE 57 HB -0.00 0.02 0.04 -0.04 1.89 1.90 3gqbD1 ILE 57 HG12 -0.09 -0.02 -0.34 -0.04 1.49 1.01 3gqbD1 ILE 57 HG13 -0.07 -0.01 -0.40 -0.04 1.21 0.69 3gqbD1 ILE 57 HG23 -0.10 -0.04 -0.37 -0.04 0.93 0.39 3gqbD1 ILE 57 HD13 -0.06 -0.00 -0.20 -0.04 0.88 0.58 3gqbD1 GLN 58 H -0.03 0.62 0.32 -0.55 8.47 8.83 3gqbD1 GLN 58 HA 0.04 0.28 0.95 -0.75 4.36 4.88 3gqbD1 GLN 58 HB2 0.04 -0.02 0.06 -0.04 2.15 2.20 3gqbD1 GLN 58 HB3 0.05 -0.05 0.20 -0.04 2.02 2.19 3gqbD1 GLN 58 HG2 0.12 0.01 -0.21 -0.04 2.40 2.28 3gqbD1 GLN 58 HG3 0.07 0.06 -0.00 -0.04 2.39 2.48 3gqbD1 GLN 58 HE21 0.06 0.07 0.01 -0.04 6.97 7.06 3gqbD1 GLN 58 HE22 0.07 -0.01 -0.02 -0.04 7.69 7.68 3gqbD1 VAL 59 H 0.01 0.74 0.28 -0.55 8.24 8.73 3gqbD1 VAL 59 HA -0.20 -0.00 0.51 -0.75 4.13 3.69 3gqbD1 VAL 59 HB 0.01 0.05 0.07 -0.04 2.12 2.21 3gqbD1 VAL 59 HG13 -0.01 0.03 -0.17 -0.04 0.97 0.78 3gqbD1 VAL 59 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.76 3gqbD1 PHE 60 H -0.19 0.88 0.37 -0.55 8.34 8.85 3gqbD1 PHE 60 HA 0.00 0.03 0.49 -0.75 4.62 4.39 3gqbD1 PHE 60 HB2 0.01 -0.07 0.18 -0.04 3.15 3.23 3gqbD1 PHE 60 HB3 0.01 -0.11 -0.01 -0.04 3.06 2.91 3gqbD1 PHE 60 HD2 0.00 -0.00 -0.12 -0.04 7.28 7.12 3gqbD1 PHE 60 HE2 -0.01 0.03 -0.07 -0.04 7.38 7.29 3gqbD1 PHE 60 HZ -0.02 0.06 -0.17 -0.04 7.32 7.15 3gqbD1 GLU 61 H 0.12 0.08 0.10 -0.55 8.60 8.36 3gqbD1 GLU 61 HA 0.08 0.04 0.66 -0.75 4.29 4.31 3gqbD1 GLU 61 HB2 0.05 0.13 0.08 -0.04 2.09 2.30 3gqbD1 GLU 61 HB3 0.05 -0.10 0.19 -0.04 1.99 2.08 3gqbD1 GLU 61 HG2 0.06 0.04 0.08 -0.04 2.34 2.48 3gqbD1 GLU 61 HG3 0.09 -0.03 0.04 -0.04 2.34 2.39 3gqbD1 GLU 62 H 0.03 0.03 0.14 -0.55 8.60 8.26 3gqbD1 GLU 62 HA 0.02 0.10 0.39 -0.75 4.29 4.04 3gqbD1 GLU 62 HB2 0.01 -0.07 0.16 -0.04 2.09 2.15 3gqbD1 GLU 62 HB3 0.02 0.04 0.16 -0.04 1.99 2.16 3gqbD1 GLU 62 HG2 0.01 0.03 -0.52 -0.04 2.34 1.82 3gqbD1 GLU 62 HG3 0.01 0.01 -0.02 -0.04 2.34 2.30 3gqbD1 THR 63 H 0.00 0.06 0.15 -0.55 8.28 7.95 3gqbD1 THR 63 HA -0.00 0.24 0.52 -0.75 4.39 4.40 3gqbD1 THR 63 HB 0.00 0.11 0.01 -0.04 4.32 4.40 3gqbD1 THR 63 HG23 -0.02 -0.04 -0.09 -0.04 1.22 1.03 3gqbD1 THR 64 H -0.00 -0.04 -0.11 -0.55 8.28 7.58 3gqbD1 THR 64 HA -0.01 0.01 0.29 -0.75 4.39 3.93 3gqbD1 THR 64 HB 0.00 0.03 0.04 -0.04 4.32 4.34 3gqbD1 THR 64 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.11 3gqbD1 GLY 65 H -0.01 0.16 0.17 -0.55 8.43 8.19 3gqbD1 GLY 65 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.80 3gqbD1 GLY 65 HA3 -0.00 0.16 0.75 -0.51 4.01 4.40 3gqbD1 LEU 66 H -0.01 0.51 -0.11 -0.55 8.37 8.20 3gqbD1 LEU 66 HA -0.01 -0.03 0.41 -0.75 4.35 3.98 3gqbD1 LEU 66 HB2 -0.02 0.04 0.05 -0.04 1.64 1.66 3gqbD1 LEU 66 HB3 -0.01 0.01 -0.01 -0.04 1.64 1.59 3gqbD1 LEU 66 HG -0.01 0.18 -0.10 -0.04 1.64 1.67 3gqbD1 LEU 66 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.77 3gqbD1 LEU 66 HD23 -0.01 -0.02 -0.22 -0.04 0.89 0.60 3gqbD1 ASP 67 H -0.01 0.20 0.24 -0.55 8.40 8.28 3gqbD1 ASP 67 HA -0.03 0.20 0.57 -0.75 4.63 4.62 3gqbD1 ASP 67 HB2 -0.02 -0.06 0.21 -0.04 2.71 2.79 3gqbD1 ASP 67 HB3 -0.02 0.17 -0.05 -0.04 2.70 2.76 3gqbD1 LEU 68 H -0.02 0.17 0.16 -0.55 8.37 8.13 3gqbD1 LEU 68 HA -0.00 0.21 0.64 -0.75 4.35 4.45 3gqbD1 LEU 68 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.62 3gqbD1 LEU 68 HB3 -0.00 0.29 0.14 -0.04 1.64 2.04 3gqbD1 LEU 68 HG -0.04 -0.07 -0.05 -0.04 1.64 1.44 3gqbD1 LEU 68 HD13 -0.03 0.03 -0.10 -0.04 0.93 0.79 3gqbD1 LEU 68 HD23 -0.04 -0.02 -0.41 -0.04 0.89 0.38 3gqbD1 ALA 69 H -0.00 -0.12 -0.12 -0.55 8.40 7.61 3gqbD1 ALA 69 HA 0.00 0.32 0.85 -0.75 4.34 4.75 3gqbD1 ALA 69 HB3 -0.00 0.00 0.03 -0.04 1.41 1.40 3gqbD1 THR 70 H -0.00 -0.08 0.01 -0.55 8.28 7.66 3gqbD1 THR 70 HA 0.00 0.31 0.92 -0.75 4.39 4.87 3gqbD1 THR 70 HB 0.00 0.07 0.15 -0.04 4.32 4.50 3gqbD1 THR 70 HG23 -0.00 -0.00 -0.13 -0.04 1.22 1.05 3gqbD1 THR 71 H 0.01 0.12 -0.18 -0.55 8.28 7.68 3gqbD1 THR 71 HA 0.01 0.38 0.83 -0.75 4.39 4.85 3gqbD1 THR 71 HB 0.01 0.13 0.16 -0.04 4.32 4.57 3gqbD1 THR 71 HG23 0.01 0.02 -0.17 -0.04 1.22 1.04 3gqbD1 SER 72 H 0.02 0.45 0.29 -0.55 8.46 8.67 3gqbD1 SER 72 HA 0.05 0.31 0.99 -0.75 4.49 5.09 3gqbD1 SER 72 HB2 0.02 -0.03 -0.12 -0.04 3.95 3.79 3gqbD1 SER 72 HB3 0.02 -0.01 -0.21 -0.04 3.93 3.68 3gqbD1 VAL 73 H 0.11 0.61 0.33 -0.55 8.24 8.74 3gqbD1 VAL 73 HA 0.04 0.34 1.00 -0.75 4.13 4.75 3gqbD1 VAL 73 HB 0.11 -0.06 0.03 -0.04 2.12 2.16 3gqbD1 VAL 73 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.82 3gqbD1 VAL 73 HG23 0.03 0.00 -0.15 -0.04 0.95 0.79 3gqbD1 SER 74 H 0.06 0.47 0.32 -0.55 8.46 8.76 3gqbD1 SER 74 HA 0.25 0.02 0.43 -0.75 4.49 4.44 3gqbD1 SER 74 HB2 0.05 0.16 0.06 -0.04 3.95 4.17 3gqbD1 SER 74 HB3 0.04 0.07 -0.09 -0.04 3.93 3.91 3gqbD1 LEU 75 H 0.16 0.15 0.07 -0.55 8.37 8.21 3gqbD1 LEU 75 HA 0.03 0.06 0.50 -0.75 4.35 4.19 3gqbD1 LEU 75 HB2 0.09 -0.02 0.08 -0.04 1.64 1.75 3gqbD1 LEU 75 HB3 0.07 0.03 0.09 -0.04 1.64 1.78 3gqbD1 LEU 75 HG 0.03 0.03 -0.43 -0.04 1.64 1.23 3gqbD1 LEU 75 HD13 0.01 0.00 -0.13 -0.04 0.93 0.78 3gqbD1 LEU 75 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.81 3gqbD1 VAL 76 H 0.01 0.57 0.40 -0.55 8.24 8.67 3gqbD1 VAL 76 HA 0.02 0.18 0.86 -0.75 4.13 4.44 3gqbD1 VAL 76 HB 0.02 0.01 -0.11 -0.04 2.12 2.00 3gqbD1 VAL 76 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 3gqbD1 VAL 76 HG23 0.02 -0.01 -0.22 -0.04 0.95 0.69 3gqbD1 GLU 77 H 0.01 0.41 0.26 -0.55 8.60 8.74 3gqbD1 GLU 77 HA 0.01 0.08 0.46 -0.75 4.29 4.09 3gqbD1 GLU 77 HB2 0.01 0.21 -0.21 -0.04 2.09 2.06 3gqbD1 GLU 77 HB3 0.01 -0.06 -0.14 -0.04 1.99 1.77 3gqbD1 GLU 77 HG2 0.00 -0.09 0.02 -0.04 2.34 2.23 3gqbD1 GLU 77 HG3 0.00 -0.05 0.16 -0.04 2.34 2.41 3gqbD1 ASP 78 H 0.00 0.18 0.15 -0.55 8.40 8.19 3gqbD1 ASP 78 HA -0.01 0.05 0.39 -0.75 4.63 4.31 3gqbD1 ASP 78 HB2 0.01 -0.01 0.14 -0.04 2.71 2.81 3gqbD1 ASP 78 HB3 0.00 0.07 -0.02 -0.04 2.70 2.71 3gqbD1 VAL 79 H -0.00 0.12 -0.04 -0.55 8.24 7.77 3gqbD1 VAL 79 HA -0.02 0.27 0.68 -0.75 4.13 4.31 3gqbD1 VAL 79 HB -0.01 -0.06 -0.03 -0.04 2.12 1.98 3gqbD1 VAL 79 HG13 -0.02 0.01 -0.22 -0.04 0.97 0.70 3gqbD1 VAL 79 HG23 -0.00 0.01 -0.18 -0.04 0.95 0.73 3gqbD1 ALA 80 H -0.02 0.22 0.07 -0.55 8.40 8.13 3gqbD1 ALA 80 HA 0.00 0.04 0.58 -0.75 4.34 4.21 3gqbD1 ALA 80 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 3gqbD1 ARG 81 H -0.01 0.15 0.23 -0.55 8.46 8.27 3gqbD1 ARG 81 HA -0.04 0.23 0.89 -0.75 4.34 4.67 3gqbD1 ARG 81 HB2 -0.02 -0.03 -0.09 -0.04 1.90 1.72 3gqbD1 ARG 81 HB3 -0.03 -0.08 -0.33 -0.04 1.80 1.32 3gqbD1 ARG 81 HG2 -0.02 -0.03 -0.51 -0.04 1.67 1.06 3gqbD1 ARG 81 HG3 -0.01 0.15 -0.24 -0.04 1.67 1.52 3gqbD1 ARG 81 HD2 -0.01 -0.04 -0.15 -0.04 3.22 2.98 3gqbD1 ARG 81 HD3 -0.02 0.17 -0.39 -0.04 3.22 2.93 3gqbD1 LEU 82 H -0.06 0.34 0.21 -0.55 8.37 8.32 3gqbD1 LEU 82 HA -0.04 0.18 1.00 -0.75 4.35 4.73 3gqbD1 LEU 82 HB2 -0.09 0.00 -0.15 -0.04 1.64 1.36 3gqbD1 LEU 82 HB3 -0.11 -0.03 -0.00 -0.04 1.64 1.46 3gqbD1 LEU 82 HG -0.08 0.21 -0.21 -0.04 1.64 1.51 3gqbD1 LEU 82 HD13 -0.03 -0.02 0.08 -0.04 0.93 0.92 3gqbD1 LEU 82 HD23 -0.14 -0.03 -0.08 -0.04 0.89 0.60 3gqbD1 GLY 83 H -0.03 0.17 0.12 -0.55 8.43 8.15 3gqbD1 GLY 83 HA2 -0.06 0.09 0.65 -0.51 4.01 4.18 3gqbD1 GLY 83 HA3 -0.02 0.04 0.34 -0.51 4.01 3.85 3gqbD1 VAL 84 H -0.15 0.52 0.36 -0.55 8.24 8.42 3gqbD1 VAL 84 HA -0.16 0.13 0.85 -0.75 4.13 4.20 3gqbD1 VAL 84 HB -0.24 0.04 -0.26 -0.04 2.12 1.61 3gqbD1 VAL 84 HG13 -0.78 0.03 -0.12 -0.04 0.97 0.07 3gqbD1 VAL 84 HG23 -0.24 0.03 -0.04 -0.04 0.95 0.66 3gqbD1 SER 85 H -0.09 0.30 0.17 -0.55 8.46 8.30 3gqbD1 SER 85 HA -0.00 0.16 0.40 -0.75 4.49 4.28 3gqbD1 SER 85 HB2 0.08 0.01 0.27 -0.04 3.95 4.27 3gqbD1 SER 85 HB3 -0.00 -0.04 0.13 -0.04 3.93 3.98 3gqbD1 LYS 86 H 0.16 0.20 0.14 -0.55 8.42 8.37 3gqbD1 LYS 86 HA 0.00 0.25 0.92 -0.75 4.32 4.73 3gqbD1 LYS 86 HB2 0.08 0.07 0.19 -0.04 1.87 2.17 3gqbD1 LYS 86 HB3 -0.07 0.06 0.04 -0.04 1.79 1.77 3gqbD1 LYS 86 HG2 0.34 -0.01 0.05 -0.04 1.46 1.79 3gqbD1 LYS 86 HG3 0.16 -0.02 -0.07 -0.04 1.46 1.48 3gqbD1 LYS 86 HD2 0.19 -0.00 0.01 -0.04 1.69 1.85 3gqbD1 LYS 86 HD3 0.42 0.07 0.04 -0.04 1.68 2.17 3gqbD1 LYS 86 HE2 0.15 -0.05 0.01 -0.04 2.99 3.06 3gqbD1 LYS 86 HE3 0.10 0.00 0.01 -0.04 2.99 3.06 3gqbD1 GLU 87 H 0.06 0.04 -0.21 -0.55 8.60 7.94 3gqbD1 GLU 87 HA 0.05 0.24 0.77 -0.75 4.29 4.59 3gqbD1 GLU 87 HB2 0.05 -0.02 0.07 -0.04 2.09 2.15 3gqbD1 GLU 87 HB3 0.04 0.06 0.17 -0.04 1.99 2.22 3gqbD1 GLU 87 HG2 0.07 -0.06 -0.06 -0.04 2.34 2.24 3gqbD1 GLU 87 HG3 0.05 0.00 0.03 -0.04 2.34 2.38 3gqbD1 MET 88 H 0.02 0.11 -0.57 -0.55 8.47 7.48 3gqbD1 MET 88 HA 0.13 0.11 0.52 -0.75 4.52 4.52 3gqbD1 MET 88 HB2 -0.02 0.07 -0.04 -0.04 2.15 2.12 3gqbD1 MET 88 HB3 -0.01 -0.03 0.07 -0.04 2.03 2.02 3gqbD1 MET 88 HG2 0.06 -0.00 -0.12 -0.04 2.63 2.52 3gqbD1 MET 88 HG3 0.00 0.04 -0.06 -0.04 2.56 2.50 3gqbD1 MET 88 HE3 -0.46 -0.00 -0.00 -0.04 2.10 1.60 3gqbD1 LEU 89 H 0.01 0.05 -0.39 -0.55 8.37 7.49 3gqbD1 LEU 89 HA -0.01 0.23 0.37 -0.75 4.35 4.19 3gqbD1 LEU 89 HB2 0.02 -0.03 0.06 -0.04 1.64 1.65 3gqbD1 LEU 89 HB3 0.02 0.19 0.12 -0.04 1.64 1.93 3gqbD1 LEU 89 HG -0.07 -0.06 -0.01 -0.04 1.64 1.46 3gqbD1 LEU 89 HD13 0.03 0.00 0.04 -0.04 0.93 0.97 3gqbD1 LEU 89 HD23 -0.14 -0.01 -0.25 -0.04 0.89 0.45 3gqbD1 GLY 90 H 0.01 0.20 0.25 -0.55 8.43 8.34 3gqbD1 GLY 90 HA2 0.01 0.23 0.29 -0.51 4.01 4.03 3gqbD1 GLY 90 HA3 0.01 -0.06 0.37 -0.51 4.01 3.81 3gqbD1 ARG 91 H 0.01 0.30 -0.80 -0.55 8.46 7.42 3gqbD1 ARG 91 HA -0.11 0.06 0.53 -0.75 4.34 4.06 3gqbD1 ARG 91 HB2 0.25 0.32 0.09 -0.04 1.90 2.51 3gqbD1 ARG 91 HB3 -0.27 -0.30 0.11 -0.04 1.80 1.30 3gqbD1 ARG 91 HG2 0.03 0.31 -0.17 -0.04 1.67 1.80 3gqbD1 ARG 91 HG3 0.07 -0.09 0.02 -0.04 1.67 1.63 3gqbD1 ARG 91 HD2 -0.07 0.05 -0.16 -0.04 3.22 3.00 3gqbD1 ARG 91 HD3 -0.05 0.02 -0.03 -0.04 3.22 3.11 3gqbD1 ARG 92 H -0.49 0.07 0.03 -0.55 8.46 7.52 3gqbD1 ARG 92 HA -0.10 0.06 0.74 -0.75 4.34 4.29 3gqbD1 ARG 92 HB2 -0.13 0.16 -0.07 -0.04 1.90 1.82 3gqbD1 ARG 92 HB3 -0.15 -0.03 -0.17 -0.04 1.80 1.41 3gqbD1 ARG 92 HG2 -0.12 -0.14 -0.16 -0.04 1.67 1.21 3gqbD1 ARG 92 HG3 -0.09 0.07 -0.21 -0.04 1.67 1.40 3gqbD1 ARG 92 HD2 -0.04 -0.04 -0.12 -0.04 3.22 2.98 3gqbD1 ARG 92 HD3 -0.08 -0.01 -0.09 -0.04 3.22 3.00 3gqbD1 PHE 93 H 0.03 0.72 0.28 -0.55 8.34 8.82 3gqbD1 PHE 93 HA -0.14 0.09 0.65 -0.75 4.62 4.47 3gqbD1 PHE 93 HB2 -0.75 0.12 0.07 -0.04 3.15 2.55 3gqbD1 PHE 93 HB3 -0.13 -0.20 -0.02 -0.04 3.06 2.66 3gqbD1 PHE 93 HD2 -0.30 0.13 -0.28 -0.04 7.28 6.79 3gqbD1 PHE 93 HE2 -0.13 0.08 -0.03 -0.04 7.38 7.27 3gqbD1 PHE 93 HZ -0.08 0.03 -0.03 -0.04 7.32 7.19 3gqbD1 ASN 94 H 0.17 0.14 0.19 -0.55 8.53 8.48 3gqbD1 ASN 94 HA 0.09 0.45 0.99 -0.75 4.76 5.54 3gqbD1 ASN 94 HB2 0.06 -0.11 0.26 -0.04 2.88 3.05 3gqbD1 ASN 94 HB3 0.04 0.08 0.03 -0.04 2.79 2.90 3gqbD1 ASN 94 HD21 0.05 0.01 0.02 -0.04 7.03 7.06 3gqbD1 ASN 94 HD22 0.04 0.02 0.05 -0.04 7.74 7.80 3gqbD1 GLY 95 H 0.08 0.16 0.17 -0.55 8.43 8.29 3gqbD1 GLY 95 HA2 0.06 0.12 0.38 -0.51 4.01 4.06 3gqbD1 GLY 95 HA3 0.03 -0.06 0.35 -0.51 4.01 3.83 3gqbD1 ILE 96 H 0.04 0.02 -0.09 -0.55 8.25 7.68 3gqbD1 ILE 96 HA -0.00 0.20 0.49 -0.75 4.18 4.10 3gqbD1 ILE 96 HB 0.04 -0.06 0.02 -0.04 1.89 1.85 3gqbD1 ILE 96 HG12 -0.10 0.05 -0.07 -0.04 1.49 1.34 3gqbD1 ILE 96 HG13 -0.04 -0.09 0.02 -0.04 1.21 1.06 3gqbD1 ILE 96 HG23 0.02 0.03 0.06 -0.04 0.93 0.99 3gqbD1 ILE 96 HD13 -0.05 0.01 -0.01 -0.04 0.88 0.78 3gqbD1 GLY 97 H 0.19 0.24 -0.51 -0.55 8.43 7.81 3gqbD1 GLY 97 HA2 0.34 0.02 0.28 -0.51 4.01 4.14 3gqbD1 GLY 97 HA3 0.23 0.15 0.44 -0.51 4.01 4.32 3gqbD1 LYS 98 H 0.15 -0.08 -0.08 -0.55 8.42 7.85 3gqbD1 LYS 98 HA 0.16 0.26 0.86 -0.75 4.32 4.85 3gqbD1 LYS 98 HB2 0.07 -0.15 0.04 -0.04 1.87 1.79 3gqbD1 LYS 98 HB3 0.04 0.09 0.01 -0.04 1.79 1.89 3gqbD1 LYS 98 HG2 0.05 0.05 0.06 -0.04 1.46 1.59 3gqbD1 LYS 98 HG3 0.08 0.08 -0.13 -0.04 1.46 1.45 3gqbD1 LYS 98 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.67 3gqbD1 LYS 98 HD3 0.04 0.03 -0.01 -0.04 1.68 1.70 3gqbD1 LYS 98 HE2 0.06 0.10 -0.08 -0.04 2.99 3.02 3gqbD1 LYS 98 HE3 0.05 -0.13 -0.06 -0.04 2.99 2.81 3gqbD1 PRO 99 HA -0.54 0.03 0.25 -0.51 4.44 3.66 3gqbD1 PRO 99 HB2 -0.15 0.07 -0.06 -0.04 2.28 2.10 3gqbD1 PRO 99 HB3 -0.33 0.05 -0.07 -0.04 2.02 1.62 3gqbD1 PRO 99 HG2 -0.08 0.04 0.03 -0.04 2.03 1.99 3gqbD1 PRO 99 HG3 -0.16 0.07 0.08 -0.04 2.03 1.98 3gqbD1 PRO 99 HD2 -0.02 0.10 0.17 -0.04 3.68 3.89 3gqbD1 PRO 99 HD3 0.05 0.17 0.29 -0.04 3.65 4.12 3gqbD1 ILE 100 H -0.28 0.45 0.35 -0.55 8.25 8.23 3gqbD1 ILE 100 HA -0.07 0.17 0.94 -0.75 4.18 4.47 3gqbD1 ILE 100 HB -0.08 0.14 -0.04 -0.04 1.89 1.87 3gqbD1 ILE 100 HG12 -0.06 0.01 -0.09 -0.04 1.49 1.31 3gqbD1 ILE 100 HG13 -0.00 -0.04 -0.30 -0.04 1.21 0.82 3gqbD1 ILE 100 HG23 -0.02 -0.03 0.07 -0.04 0.93 0.91 3gqbD1 ILE 100 HD13 -0.01 0.06 -0.25 -0.04 0.88 0.63 3gqbD1 ASP 101 H -0.19 0.05 0.15 -0.55 8.40 7.86 3gqbD1 ASP 101 HA -0.08 0.18 0.65 -0.75 4.63 4.62 3gqbD1 ASP 101 HB2 -0.10 0.08 0.15 -0.04 2.71 2.81 3gqbD1 ASP 101 HB3 -0.13 0.05 0.08 -0.04 2.70 2.65 3gqbD1 GLY 102 H -0.08 0.06 -0.53 -0.55 8.43 7.34 3gqbD1 GLY 102 HA2 -0.05 0.02 0.21 -0.51 4.01 3.68 3gqbD1 GLY 102 HA3 -0.04 0.06 0.39 -0.51 4.01 3.91 3gqbD1 LEU 103 H -0.11 -0.16 -0.49 -0.55 8.37 7.06 3gqbD1 LEU 103 HA -0.05 0.21 0.77 -0.75 4.35 4.52 3gqbD1 LEU 103 HB2 -0.12 -0.13 -0.04 -0.04 1.64 1.31 3gqbD1 LEU 103 HB3 -0.07 0.12 0.11 -0.04 1.64 1.75 3gqbD1 LEU 103 HG -0.07 0.00 -0.07 -0.04 1.64 1.45 3gqbD1 LEU 103 HD13 -0.04 0.00 -0.00 -0.04 0.93 0.85 3gqbD1 LEU 103 HD23 -0.04 0.00 -0.15 -0.04 0.89 0.66 3gqbD1 PRO 104 HA -0.04 0.12 0.47 -0.51 4.44 4.48 3gqbD1 PRO 104 HB2 -0.02 0.15 -0.03 -0.04 2.28 2.33 3gqbD1 PRO 104 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.04 3gqbD1 PRO 104 HG2 -0.02 0.03 0.05 -0.04 2.03 2.05 3gqbD1 PRO 104 HG3 -0.02 0.02 0.06 -0.04 2.03 2.05 3gqbD1 PRO 104 HD2 -0.05 0.10 0.13 -0.04 3.68 3.82 3gqbD1 PRO 104 HD3 -0.04 0.10 0.20 -0.04 3.65 3.86 3gqbD1 PRO 105 HA -0.03 0.02 0.61 -0.51 4.44 4.54 3gqbD1 PRO 105 HB2 0.00 0.01 0.01 -0.04 2.28 2.27 3gqbD1 PRO 105 HB3 0.01 0.02 0.11 -0.04 2.02 2.13 3gqbD1 PRO 105 HG2 -0.01 0.01 0.08 -0.04 2.03 2.08 3gqbD1 PRO 105 HG3 -0.02 0.04 0.10 -0.04 2.03 2.11 3gqbD1 PRO 105 HD2 -0.02 0.06 0.21 -0.04 3.68 3.89 3gqbD1 PRO 105 HD3 -0.03 0.21 0.18 -0.04 3.65 3.97 3gqbD1 ILE 106 H 0.05 0.11 0.14 -0.55 8.25 8.00 3gqbD1 ILE 106 HA 0.02 0.18 0.46 -0.75 4.18 4.09 3gqbD1 ILE 106 HB 0.05 -0.01 -0.05 -0.04 1.89 1.84 3gqbD1 ILE 106 HG12 0.24 0.02 -0.10 -0.04 1.49 1.61 3gqbD1 ILE 106 HG13 0.12 -0.04 -0.05 -0.04 1.21 1.20 3gqbD1 ILE 106 HG23 0.03 0.02 -0.06 -0.04 0.93 0.88 3gqbD1 ILE 106 HD13 0.05 -0.01 -0.60 -0.04 0.88 0.28 3gqbD1 THR 107 H 0.03 0.14 0.09 -0.55 8.28 7.98 3gqbD1 THR 107 HA 0.02 0.19 0.58 -0.75 4.39 4.42 3gqbD1 THR 107 HB 0.02 -0.04 0.02 -0.04 4.32 4.28 3gqbD1 THR 107 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 3gqbD1 PRO 108 HA -0.02 0.06 0.38 -0.51 4.44 4.34 3gqbD1 PRO 108 HB2 -0.05 0.09 -0.04 -0.04 2.28 2.24 3gqbD1 PRO 108 HB3 -0.03 -0.05 -0.11 -0.04 2.02 1.78 3gqbD1 PRO 108 HG2 -0.01 0.02 0.03 -0.04 2.03 2.03 3gqbD1 PRO 108 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 3gqbD1 PRO 108 HD2 0.00 0.08 0.17 -0.04 3.68 3.89 3gqbD1 PRO 108 HD3 0.01 0.28 0.32 -0.04 3.65 4.22 3gqbD1 GLU 109 H -0.04 0.28 0.30 -0.55 8.60 8.59 3gqbD1 GLU 109 HA 0.02 0.11 0.66 -0.75 4.29 4.33 3gqbD1 GLU 109 HB2 0.08 0.01 0.21 -0.04 2.09 2.35 3gqbD1 GLU 109 HB3 0.09 0.01 0.11 -0.04 1.99 2.16 3gqbD1 GLU 109 HG2 0.07 -0.03 0.04 -0.04 2.34 2.37 3gqbD1 GLU 109 HG3 0.12 -0.01 0.06 -0.04 2.34 2.46 3gqbD1 LYS 110 H -0.12 0.37 0.13 -0.55 8.42 8.25 3gqbD1 LYS 110 HA -0.03 0.09 0.38 -0.75 4.32 4.00 3gqbD1 LYS 110 HB2 -0.11 -0.00 -0.20 -0.04 1.87 1.52 3gqbD1 LYS 110 HB3 -0.03 0.01 0.09 -0.04 1.79 1.82 3gqbD1 LYS 110 HG2 0.03 0.19 -0.34 -0.04 1.46 1.31 3gqbD1 LYS 110 HG3 -0.07 -0.10 -0.34 -0.04 1.46 0.91 3gqbD1 LYS 110 HD2 0.21 0.00 -0.11 -0.04 1.69 1.76 3gqbD1 LYS 110 HD3 0.02 -0.00 -0.13 -0.04 1.68 1.52 3gqbD1 LYS 110 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 3gqbD1 LYS 110 HE3 0.07 -0.01 -0.04 -0.04 2.99 2.98 3gqbD1 ARG 111 H -0.04 0.18 0.08 -0.55 8.46 8.13 3gqbD1 ARG 111 HA -0.08 0.46 0.85 -0.75 4.34 4.82 3gqbD1 ARG 111 HB2 -0.03 -0.01 0.07 -0.04 1.90 1.89 3gqbD1 ARG 111 HB3 -0.03 -0.04 -0.15 -0.04 1.80 1.53 3gqbD1 ARG 111 HG2 -0.03 0.03 -0.21 -0.04 1.67 1.42 3gqbD1 ARG 111 HG3 -0.02 -0.01 -0.10 -0.04 1.67 1.50 3gqbD1 ARG 111 HD2 -0.01 0.02 -0.06 -0.04 3.22 3.13 3gqbD1 ARG 111 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.10 3gqbD1 LEU 112 H -0.09 0.44 0.20 -0.55 8.37 8.38 3gqbD1 LEU 112 HA -0.04 0.25 0.92 -0.75 4.35 4.73 3gqbD1 LEU 112 HB2 -0.10 0.00 -0.02 -0.04 1.64 1.49 3gqbD1 LEU 112 HB3 -0.04 0.12 -0.10 -0.04 1.64 1.57 3gqbD1 LEU 112 HG -0.10 -0.10 -0.38 -0.04 1.64 1.01 3gqbD1 LEU 112 HD13 -0.08 0.01 -0.12 -0.04 0.93 0.70 3gqbD1 LEU 112 HD23 -0.00 0.02 -0.07 -0.04 0.89 0.80 3gqbD1 PRO 113 HA -0.03 0.17 0.50 -0.51 4.44 4.56 3gqbD1 PRO 113 HB2 -0.02 -0.00 0.11 -0.04 2.28 2.33 3gqbD1 PRO 113 HB3 -0.02 0.03 0.05 -0.04 2.02 2.04 3gqbD1 PRO 113 HG2 -0.01 0.06 0.05 -0.04 2.03 2.09 3gqbD1 PRO 113 HG3 -0.01 0.02 0.03 -0.04 2.03 2.02 3gqbD1 PRO 113 HD2 -0.02 0.11 0.17 -0.04 3.68 3.91 3gqbD1 PRO 113 HD3 -0.02 0.21 0.22 -0.04 3.65 4.02 3gqbD1 ILE 114 H -0.05 0.57 0.33 -0.55 8.25 8.56 3gqbD1 ILE 114 HA -0.08 0.11 0.23 -0.75 4.18 3.69 3gqbD1 ILE 114 HB -0.12 0.03 -0.15 -0.04 1.89 1.61 3gqbD1 ILE 114 HG12 -0.07 0.05 -0.51 -0.04 1.49 0.91 3gqbD1 ILE 114 HG13 -0.09 -0.03 -0.16 -0.04 1.21 0.89 3gqbD1 ILE 114 HG23 -0.07 0.06 -0.24 -0.04 0.93 0.64 3gqbD1 ILE 114 HD13 -0.05 -0.03 -0.06 -0.04 0.88 0.70 3gqbD1 THR 115 H -0.04 -0.00 -0.37 -0.55 8.28 7.32 3gqbD1 THR 115 HA -0.04 0.08 0.57 -0.75 4.39 4.25 3gqbD1 THR 115 HB -0.03 -0.10 0.02 -0.04 4.32 4.18 3gqbD1 THR 115 HG23 -0.02 0.08 -0.18 -0.04 1.22 1.07 3gqbD1 GLY 116 H -0.03 0.33 -0.31 -0.55 8.43 7.87 3gqbD1 GLY 116 HA2 -0.01 0.01 0.24 -0.51 4.01 3.73 3gqbD1 GLY 116 HA3 -0.02 0.10 0.27 -0.51 4.01 3.85 3gqbD1 LEU 117 H -0.00 0.25 0.13 -0.55 8.37 8.20 3gqbD1 LEU 117 HA -0.01 0.16 0.71 -0.75 4.35 4.46 3gqbD1 LEU 117 HB2 -0.00 -0.05 -0.08 -0.04 1.64 1.47 3gqbD1 LEU 117 HB3 -0.01 0.07 -0.02 -0.04 1.64 1.65 3gqbD1 LEU 117 HG -0.00 -0.03 -0.49 -0.04 1.64 1.08 3gqbD1 LEU 117 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.79 3gqbD1 LEU 117 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 3gqbD1 PRO 118 HA -0.01 0.12 0.51 -0.51 4.44 4.55 3gqbD1 PRO 118 HB2 -0.01 0.11 -0.04 -0.04 2.28 2.30 3gqbD1 PRO 118 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 3gqbD1 PRO 118 HG2 -0.01 -0.01 0.03 -0.04 2.03 2.00 3gqbD1 PRO 118 HG3 -0.01 -0.01 0.04 -0.04 2.03 2.01 3gqbD1 PRO 118 HD2 -0.01 0.04 0.16 -0.04 3.68 3.83 3gqbD1 PRO 118 HD3 -0.01 0.14 0.12 -0.04 3.65 3.86 3gqbD1 LEU 119 H -0.01 0.17 0.13 -0.55 8.37 8.11 3gqbD1 LEU 119 HA -0.06 0.03 0.46 -0.75 4.35 4.03 3gqbD1 LEU 119 HB2 -0.03 0.03 0.06 -0.04 1.64 1.66 3gqbD1 LEU 119 HB3 -0.07 0.02 -0.16 -0.04 1.64 1.39 3gqbD1 LEU 119 HG -0.05 0.02 -0.02 -0.04 1.64 1.55 3gqbD1 LEU 119 HD13 -0.03 0.03 -0.13 -0.04 0.93 0.77 3gqbD1 LEU 119 HD23 -0.29 -0.00 -0.09 -0.04 0.89 0.46 3gqbD1 ASN 120 H -0.05 0.13 0.10 -0.55 8.53 8.17 3gqbD1 ASN 120 HA -0.02 0.16 0.61 -0.75 4.76 4.76 3gqbD1 ASN 120 HB2 -0.03 0.08 0.13 -0.04 2.88 3.02 3gqbD1 ASN 120 HB3 -0.03 -0.06 0.14 -0.04 2.79 2.80 3gqbD1 ASN 120 HD21 -0.01 -0.02 0.00 -0.04 7.03 6.96 3gqbD1 ASN 120 HD22 -0.02 0.04 0.02 -0.04 7.74 7.74 3gqbD1 PRO 121 HA -0.01 0.13 0.28 -0.51 4.44 4.33 3gqbD1 PRO 121 HB2 -0.00 -0.02 0.02 -0.04 2.28 2.24 3gqbD1 PRO 121 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 3gqbD1 PRO 121 HG2 0.00 0.00 0.09 -0.04 2.03 2.08 3gqbD1 PRO 121 HG3 0.00 0.12 0.11 -0.04 2.03 2.22 3gqbD1 PRO 121 HD2 -0.01 0.01 0.19 -0.04 3.68 3.83 3gqbD1 PRO 121 HD3 -0.01 0.31 0.31 -0.04 3.65 4.23 3gqbD1 VAL 122 H -0.01 0.07 -0.35 -0.55 8.24 7.40 3gqbD1 VAL 122 HA -0.01 0.09 0.38 -0.75 4.13 3.84 3gqbD1 VAL 122 HB -0.01 -0.06 0.04 -0.04 2.12 2.06 3gqbD1 VAL 122 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.78 3gqbD1 VAL 122 HG23 -0.00 -0.00 0.03 -0.04 0.95 0.93 3gqbD1 ALA 123 H -0.03 0.63 -0.34 -0.55 8.40 8.12 3gqbD1 ALA 123 HA -0.03 0.11 0.73 -0.75 4.34 4.39 3gqbD1 ALA 123 HB3 -0.06 -0.01 0.11 -0.04 1.41 1.42 3gqbD1 ARG 124 H -0.02 0.25 -0.28 -0.55 8.46 7.85 3gqbD1 ARG 124 HA -0.04 0.21 0.75 -0.75 4.34 4.50 3gqbD1 ARG 124 HB2 -0.00 0.10 0.13 -0.04 1.90 2.09 3gqbD1 ARG 124 HB3 0.00 -0.09 0.24 -0.04 1.80 1.91 3gqbD1 ARG 124 HG2 -0.04 0.06 -0.05 -0.04 1.67 1.60 3gqbD1 ARG 124 HG3 -0.03 -0.04 -0.15 -0.04 1.67 1.41 3gqbD1 ARG 124 HD2 -0.01 -0.06 -0.09 -0.04 3.22 3.02 3gqbD1 ARG 124 HD3 0.00 -0.03 0.05 -0.04 3.22 3.20 3gqbD1 ARG 125 H 0.01 0.21 0.05 -0.55 8.46 8.18 3gqbD1 ARG 125 HA 0.02 -0.02 0.62 -0.75 4.34 4.20 3gqbD1 ARG 125 HB2 0.02 -0.05 -0.88 -0.04 1.90 0.95 3gqbD1 ARG 125 HB3 0.04 0.00 -0.42 -0.04 1.80 1.39 3gqbD1 ARG 125 HG2 0.03 -0.02 -0.07 -0.04 1.67 1.56 3gqbD1 ARG 125 HG3 0.02 -0.07 -0.21 -0.04 1.67 1.37 3gqbD1 ARG 125 HD2 0.05 0.07 -0.23 -0.04 3.22 3.08 3gqbD1 ARG 125 HD3 0.04 -0.07 -0.10 -0.04 3.22 3.05 3gqbD1 LYS 126 H 0.02 0.06 0.09 -0.55 8.42 8.03 3gqbD1 LYS 126 HA 0.02 0.05 0.45 -0.75 4.32 4.09 3gqbD1 LYS 126 HB2 0.02 -0.07 0.13 -0.04 1.87 1.91 3gqbD1 LYS 126 HB3 0.02 0.14 -0.04 -0.04 1.79 1.86 3gqbD1 LYS 126 HG2 0.01 0.03 0.07 -0.04 1.46 1.53 3gqbD1 LYS 126 HG3 0.01 -0.06 0.07 -0.04 1.46 1.45 3gqbD1 LYS 126 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 3gqbD1 LYS 126 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 3gqbD1 LYS 126 HE2 0.01 0.15 -0.01 -0.04 2.99 3.11 3gqbD1 LYS 126 HE3 0.01 -0.04 0.00 -0.04 2.99 2.92 3gqbD1 PRO 127 HA 0.06 0.03 0.57 -0.51 4.44 4.58 3gqbD1 PRO 127 HB2 0.03 -0.08 -0.06 -0.04 2.28 2.13 3gqbD1 PRO 127 HB3 0.05 0.36 -0.02 -0.04 2.02 2.37 3gqbD1 PRO 127 HG2 0.04 -0.02 -0.02 -0.04 2.03 1.99 3gqbD1 PRO 127 HG3 0.05 0.04 0.16 -0.04 2.03 2.24 3gqbD1 PRO 127 HD2 0.03 0.01 0.21 -0.04 3.68 3.88 3gqbD1 PRO 127 HD3 0.03 0.11 0.28 -0.04 3.65 4.03 3gqbD1 GLU 128 H 0.05 -0.02 0.24 -0.55 8.60 8.32 3gqbD1 GLU 128 HA 0.03 0.49 1.01 -0.75 4.29 5.06 3gqbD1 GLU 128 HB2 0.03 -0.04 0.01 -0.04 2.09 2.05 3gqbD1 GLU 128 HB3 0.03 0.01 -0.11 -0.04 1.99 1.88 3gqbD1 GLU 128 HG2 0.05 0.05 0.14 -0.04 2.34 2.54 3gqbD1 GLU 128 HG3 0.05 -0.06 0.06 -0.04 2.34 2.35 3gqbD1 GLN 129 H 0.05 -0.00 0.22 -0.55 8.47 8.20 3gqbD1 GLN 129 HA 0.08 0.17 0.72 -0.75 4.36 4.58 3gqbD1 GLN 129 HB2 0.02 -0.05 0.11 -0.04 2.15 2.18 3gqbD1 GLN 129 HB3 0.04 0.05 0.14 -0.04 2.02 2.21 3gqbD1 GLN 129 HG2 0.05 -0.04 0.10 -0.04 2.40 2.47 3gqbD1 GLN 129 HG3 0.02 0.04 0.06 -0.04 2.39 2.46 3gqbD1 GLN 129 HE21 0.04 0.05 0.01 -0.04 6.97 7.03 3gqbD1 GLN 129 HE22 0.06 -0.02 0.09 -0.04 7.69 7.77 3gqbD1 PHE 130 H 0.34 0.17 0.24 -0.55 8.34 8.55 3gqbD1 PHE 130 HA -0.01 0.12 0.88 -0.75 4.62 4.86 3gqbD1 PHE 130 HB2 0.01 0.02 -0.01 -0.04 3.15 3.12 3gqbD1 PHE 130 HB3 -0.01 0.25 -0.01 -0.04 3.06 3.26 3gqbD1 PHE 130 HD2 0.02 0.03 -0.02 -0.04 7.28 7.27 3gqbD1 PHE 130 HE2 -0.00 -0.07 -0.03 -0.04 7.38 7.24 3gqbD1 PHE 130 HZ -0.02 -0.16 -0.02 -0.04 7.32 7.07 3gqbD1 ILE 131 H -0.21 0.69 0.22 -0.55 8.25 8.40 3gqbD1 ILE 131 HA -0.49 0.19 0.75 -0.75 4.18 3.88 3gqbD1 ILE 131 HB -0.12 -0.04 -0.08 -0.04 1.89 1.61 3gqbD1 ILE 131 HG12 -0.10 0.10 -0.18 -0.04 1.49 1.27 3gqbD1 ILE 131 HG13 -0.02 -0.07 -0.42 -0.04 1.21 0.66 3gqbD1 ILE 131 HG23 -0.18 -0.00 -0.33 -0.04 0.93 0.37 3gqbD1 ILE 131 HD13 0.23 0.00 -0.24 -0.04 0.88 0.83 3gqbD1 GLN 132 H -0.63 0.69 0.20 -0.55 8.47 8.19 3gqbD1 GLN 132 HA -0.40 -0.02 0.63 -0.75 4.36 3.81 3gqbD1 GLN 132 HB2 -0.41 0.02 0.06 -0.04 2.15 1.78 3gqbD1 GLN 132 HB3 -0.24 0.14 0.11 -0.04 2.02 1.99 3gqbD1 GLN 132 HG2 -0.06 -0.01 -0.13 -0.04 2.40 2.15 3gqbD1 GLN 132 HG3 0.10 -0.09 0.03 -0.04 2.39 2.39 3gqbD1 GLN 132 HE21 -0.04 0.00 -0.06 -0.04 6.97 6.83 3gqbD1 GLN 132 HE22 -0.10 0.17 -0.12 -0.04 7.69 7.60 3gqbD1 THR 133 H -0.11 0.09 0.20 -0.55 8.28 7.91 3gqbD1 THR 133 HA -0.09 0.23 0.49 -0.75 4.39 4.26 3gqbD1 THR 133 HB -0.04 0.04 0.06 -0.04 4.32 4.34 3gqbD1 THR 133 HG23 -0.04 0.05 -0.04 -0.04 1.22 1.15 3gqbD1 GLY 134 H -0.07 -0.02 -0.12 -0.55 8.43 7.68 3gqbD1 GLY 134 HA2 -0.06 0.24 0.16 -0.51 4.01 3.84 3gqbD1 GLY 134 HA3 -0.06 0.25 0.62 -0.51 4.01 4.31 3gqbD1 ILE 135 H -0.07 0.01 -0.25 -0.55 8.25 7.39 3gqbD1 ILE 135 HA -0.14 0.30 0.88 -0.75 4.18 4.46 3gqbD1 ILE 135 HB -0.08 -0.05 0.06 -0.04 1.89 1.77 3gqbD1 ILE 135 HG12 -0.15 0.09 0.04 -0.04 1.49 1.42 3gqbD1 ILE 135 HG13 -0.09 0.13 -0.22 -0.04 1.21 0.99 3gqbD1 ILE 135 HG23 -0.14 -0.10 -0.10 -0.04 0.93 0.54 3gqbD1 ILE 135 HD13 -0.09 0.01 -0.05 -0.04 0.88 0.71 3gqbD1 SER 136 H -0.30 0.36 0.08 -0.55 8.46 8.06 3gqbD1 SER 136 HA -0.23 -0.02 0.34 -0.75 4.49 3.82 3gqbD1 SER 136 HB2 -0.85 0.22 0.10 -0.04 3.95 3.37 3gqbD1 SER 136 HB3 -1.89 0.02 -0.10 -0.04 3.93 1.92 3gqbD1 THR 137 H -0.32 0.21 -0.13 -0.55 8.28 7.49 3gqbD1 THR 137 HA 0.19 0.08 0.32 -0.75 4.39 4.23 3gqbD1 THR 137 HB 0.03 0.02 -0.07 -0.04 4.32 4.27 3gqbD1 THR 137 HG23 -0.04 0.07 0.05 -0.04 1.22 1.26 3gqbD1 ILE 138 H -0.07 0.04 -0.42 -0.55 8.25 7.25 3gqbD1 ILE 138 HA -0.01 0.15 0.46 -0.75 4.18 4.03 3gqbD1 ILE 138 HB -0.04 -0.07 0.10 -0.04 1.89 1.84 3gqbD1 ILE 138 HG12 -0.03 0.09 -0.10 -0.04 1.49 1.41 3gqbD1 ILE 138 HG13 -0.05 -0.08 -0.12 -0.04 1.21 0.93 3gqbD1 ILE 138 HG23 -0.01 0.05 -0.21 -0.04 0.93 0.72 3gqbD1 ILE 138 HD13 -0.04 0.00 -0.07 -0.04 0.88 0.74 3gqbD1 ASP 139 H -0.02 0.62 0.07 -0.55 8.40 8.52 3gqbD1 ASP 139 HA 0.12 0.01 0.16 -0.75 4.63 4.16 3gqbD1 ASP 139 HB2 -0.01 0.11 0.01 -0.04 2.71 2.78 3gqbD1 ASP 139 HB3 0.11 -0.02 -0.09 -0.04 2.70 2.67 3gqbD1 VAL 140 H 0.05 0.45 -0.10 -0.55 8.24 8.09 3gqbD1 VAL 140 HA -0.00 0.01 0.49 -0.75 4.13 3.88 3gqbD1 VAL 140 HB 0.31 0.19 0.05 -0.04 2.12 2.62 3gqbD1 VAL 140 HG13 0.07 -0.01 -0.18 -0.04 0.97 0.81 3gqbD1 VAL 140 HG23 -0.03 -0.03 -0.14 -0.04 0.95 0.71 3gqbD1 MET 141 H 0.13 0.27 -0.22 -0.55 8.47 8.11 3gqbD1 MET 141 HA 0.08 0.09 0.59 -0.75 4.52 4.52 3gqbD1 MET 141 HB2 0.11 0.30 0.17 -0.04 2.15 2.69 3gqbD1 MET 141 HB3 0.04 -0.03 0.03 -0.04 2.03 2.04 3gqbD1 MET 141 HG2 0.14 -0.05 -0.20 -0.04 2.63 2.49 3gqbD1 MET 141 HG3 0.37 0.01 -0.03 -0.04 2.56 2.87 3gqbD1 MET 141 HE3 0.07 0.05 -0.13 -0.04 2.10 2.05 3gqbD1 ASN 142 H 0.05 0.70 0.09 -0.55 8.53 8.82 3gqbD1 ASN 142 HA -0.02 0.14 0.82 -0.75 4.76 4.94 3gqbD1 ASN 142 HB2 -0.02 -0.04 0.05 -0.04 2.88 2.84 3gqbD1 ASN 142 HB3 -0.04 -0.03 -0.06 -0.04 2.79 2.61 3gqbD1 ASN 142 HD21 -0.09 0.18 -0.48 -0.04 7.03 6.60 3gqbD1 ASN 142 HD22 -0.08 -0.11 -0.25 -0.04 7.74 7.26 3gqbD1 THR 143 H 0.06 0.14 -0.34 -0.55 8.28 7.59 3gqbD1 THR 143 HA 0.10 -0.07 -0.12 -0.75 4.39 3.54 3gqbD1 THR 143 HB 0.08 -0.06 -0.17 -0.04 4.32 4.14 3gqbD1 THR 143 HG23 0.36 0.06 -0.08 -0.04 1.22 1.51 3gqbD1 LEU 144 H 0.03 0.03 0.01 -0.55 8.37 7.90 3gqbD1 LEU 144 HA 0.01 0.11 0.69 -0.75 4.35 4.40 3gqbD1 LEU 144 HB2 -0.01 -0.03 0.05 -0.04 1.64 1.61 3gqbD1 LEU 144 HB3 -0.03 0.01 0.11 -0.04 1.64 1.68 3gqbD1 LEU 144 HG 0.01 0.03 -0.28 -0.04 1.64 1.36 3gqbD1 LEU 144 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.83 3gqbD1 LEU 144 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.70 3gqbD1 VAL 145 H 0.02 0.17 -0.00 -0.55 8.24 7.88 3gqbD1 VAL 145 HA 0.07 0.11 0.92 -0.75 4.13 4.48 3gqbD1 VAL 145 HB 0.07 0.12 -0.30 -0.04 2.12 1.97 3gqbD1 VAL 145 HG13 0.03 0.04 -0.40 -0.04 0.97 0.60 3gqbD1 VAL 145 HG23 0.04 0.05 -0.46 -0.04 0.95 0.54 3gqbD1 ARG 146 H 0.05 0.85 0.11 -0.55 8.46 8.91 3gqbD1 ARG 146 HA 0.06 -0.05 0.26 -0.75 4.34 3.86 3gqbD1 ARG 146 HB2 0.04 0.04 0.09 -0.04 1.90 2.02 3gqbD1 ARG 146 HB3 0.10 0.04 -0.10 -0.04 1.80 1.80 3gqbD1 ARG 146 HG2 0.08 -0.02 -0.16 -0.04 1.67 1.53 3gqbD1 ARG 146 HG3 -0.02 0.01 -0.30 -0.04 1.67 1.32 3gqbD1 ARG 146 HD2 -0.15 0.05 -0.08 -0.04 3.22 3.01 3gqbD1 ARG 146 HD3 -0.26 -0.01 -0.09 -0.04 3.22 2.82 3gqbD1 GLY 147 H 0.07 0.11 0.07 -0.55 8.43 8.13 3gqbD1 GLY 147 HA2 0.09 0.14 0.37 -0.51 4.01 4.10 3gqbD1 GLY 147 HA3 0.08 0.12 0.78 -0.51 4.01 4.49 3gqbD1 GLN 148 H 0.04 0.36 0.10 -0.55 8.47 8.41 3gqbD1 GLN 148 HA 0.02 0.11 0.58 -0.75 4.36 4.32 3gqbD1 GLN 148 HB2 0.02 0.02 0.00 -0.04 2.15 2.15 3gqbD1 GLN 148 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 3gqbD1 GLN 148 HG2 -0.02 -0.01 -0.34 -0.04 2.40 1.99 3gqbD1 GLN 148 HG3 -0.01 -0.01 0.07 -0.04 2.39 2.40 3gqbD1 GLN 148 HE21 -0.03 -0.10 0.02 -0.04 6.97 6.82 3gqbD1 GLN 148 HE22 -0.03 0.28 0.12 -0.04 7.69 8.02 3gqbD1 LYS 149 H -0.01 0.19 0.22 -0.55 8.42 8.26 3gqbD1 LYS 149 HA -0.03 0.31 0.85 -0.75 4.32 4.70 3gqbD1 LYS 149 HB2 -0.13 -0.07 0.04 -0.04 1.87 1.67 3gqbD1 LYS 149 HB3 -0.02 0.12 0.14 -0.04 1.79 1.99 3gqbD1 LYS 149 HG2 -0.02 -0.10 0.27 -0.04 1.46 1.58 3gqbD1 LYS 149 HG3 -0.06 -0.11 0.15 -0.04 1.46 1.40 3gqbD1 LYS 149 HD2 0.05 -0.01 -0.16 -0.04 1.69 1.53 3gqbD1 LYS 149 HD3 0.03 0.09 -0.05 -0.04 1.68 1.72 3gqbD1 LYS 149 HE2 0.04 0.08 -0.01 -0.04 2.99 3.06 3gqbD1 LYS 149 HE3 0.02 -0.06 0.05 -0.04 2.99 2.96 3gqbD1 LEU 150 H -0.05 0.62 0.12 -0.55 8.37 8.52 3gqbD1 LEU 150 HA -0.10 0.17 0.66 -0.75 4.35 4.33 3gqbD1 LEU 150 HB2 -0.05 0.00 -0.19 -0.04 1.64 1.36 3gqbD1 LEU 150 HB3 -0.04 -0.02 0.06 -0.04 1.64 1.61 3gqbD1 LEU 150 HG -0.07 -0.07 -0.22 -0.04 1.64 1.24 3gqbD1 LEU 150 HD13 -0.10 0.01 -0.08 -0.04 0.93 0.72 3gqbD1 LEU 150 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.73 3gqbD1 PRO 151 HA -0.03 0.26 0.68 -0.51 4.44 4.84 3gqbD1 PRO 151 HB2 0.20 -0.04 -0.22 -0.04 2.28 2.17 3gqbD1 PRO 151 HB3 -0.05 -0.06 -0.06 -0.04 2.02 1.81 3gqbD1 PRO 151 HG2 -0.02 0.01 -0.03 -0.04 2.03 1.96 3gqbD1 PRO 151 HG3 -0.03 0.03 -0.08 -0.04 2.03 1.91 3gqbD1 PRO 151 HD2 -0.20 0.27 -0.09 -0.04 3.68 3.62 3gqbD1 PRO 151 HD3 -0.14 0.12 -0.12 -0.04 3.65 3.46 3gqbD1 ILE 152 H 0.04 0.50 0.32 -0.55 8.25 8.56 3gqbD1 ILE 152 HA -0.01 0.23 0.96 -0.75 4.18 4.60 3gqbD1 ILE 152 HB 0.07 -0.06 0.17 -0.04 1.89 2.02 3gqbD1 ILE 152 HG12 0.01 -0.02 -0.08 -0.04 1.49 1.36 3gqbD1 ILE 152 HG13 -0.00 0.08 -0.12 -0.04 1.21 1.13 3gqbD1 ILE 152 HG23 0.07 -0.04 -0.29 -0.04 0.93 0.62 3gqbD1 ILE 152 HD13 0.04 -0.00 -0.09 -0.04 0.88 0.79 3gqbD1 PHE 153 H 0.11 1.14 0.37 -0.55 8.34 9.41 3gqbD1 PHE 153 HA -0.00 0.10 0.89 -0.75 4.62 4.85 3gqbD1 PHE 153 HB2 -0.00 0.02 0.18 -0.04 3.15 3.31 3gqbD1 PHE 153 HB3 0.00 -0.05 0.06 -0.04 3.06 3.03 3gqbD1 PHE 153 HD2 -0.01 -0.06 -0.40 -0.04 7.28 6.76 3gqbD1 PHE 153 HE2 -0.03 0.01 -0.12 -0.04 7.38 7.20 3gqbD1 PHE 153 HZ -0.03 0.10 -0.06 -0.04 7.32 7.28 3gqbD1 SER 154 H 0.08 0.48 0.17 -0.55 8.46 8.64 3gqbD1 SER 154 HA 0.05 0.21 0.88 -0.75 4.49 4.88 3gqbD1 SER 154 HB2 0.05 0.06 -0.15 -0.04 3.95 3.88 3gqbD1 SER 154 HB3 0.06 -0.03 -0.13 -0.04 3.93 3.79 3gqbD1 GLY 155 H -0.00 0.24 0.14 -0.55 8.43 8.26 3gqbD1 GLY 155 HA2 -0.01 0.07 0.62 -0.51 4.01 4.17 3gqbD1 GLY 155 HA3 -0.01 0.12 0.37 -0.51 4.01 3.98 3gqbD1 SER 156 H -0.02 0.21 0.08 -0.55 8.46 8.18 3gqbD1 SER 156 HA -0.00 0.00 0.57 -0.75 4.49 4.31 3gqbD1 SER 156 HB2 -0.01 0.07 0.17 -0.04 3.95 4.13 3gqbD1 SER 156 HB3 -0.00 0.06 -0.00 -0.04 3.93 3.94 3gqbD1 GLY 157 H -0.01 0.13 0.12 -0.55 8.43 8.12 3gqbD1 GLY 157 HA2 -0.00 -0.00 0.41 -0.51 4.01 3.90 3gqbD1 GLY 157 HA3 -0.01 0.17 0.81 -0.51 4.01 4.48 3gqbD1 LEU 158 H -0.07 0.16 -0.36 -0.55 8.37 7.56 3gqbD1 LEU 158 HA -0.32 0.12 0.33 -0.75 4.35 3.72 3gqbD1 LEU 158 HB2 -0.06 -0.00 0.18 -0.04 1.64 1.72 3gqbD1 LEU 158 HB3 -0.07 -0.07 -0.04 -0.04 1.64 1.42 3gqbD1 LEU 158 HG -0.16 0.06 -0.08 -0.04 1.64 1.42 3gqbD1 LEU 158 HD13 -0.42 0.01 -0.03 -0.04 0.93 0.45 3gqbD1 LEU 158 HD23 -0.03 -0.03 -0.10 -0.04 0.89 0.69 3gqbD1 PRO 159 HA -0.01 0.09 0.44 -0.51 4.44 4.46 3gqbD1 PRO 159 HB2 0.14 -0.05 0.21 -0.04 2.28 2.55 3gqbD1 PRO 159 HB3 0.04 0.11 0.10 -0.04 2.02 2.23 3gqbD1 PRO 159 HG2 0.23 0.02 0.08 -0.04 2.03 2.33 3gqbD1 PRO 159 HG3 0.20 0.15 0.09 -0.04 2.03 2.42 3gqbD1 PRO 159 HD2 -0.05 0.09 0.02 -0.04 3.68 3.69 3gqbD1 PRO 159 HD3 -0.36 0.15 0.19 -0.04 3.65 3.59 3gqbD1 ALA 160 H 0.04 0.37 0.05 -0.55 8.40 8.32 3gqbD1 ALA 160 HA 0.10 0.14 0.34 -0.75 4.34 4.17 3gqbD1 ALA 160 HB3 0.09 0.01 -0.02 -0.04 1.41 1.44 3gqbD1 ASN 161 H 0.12 0.11 -0.01 -0.55 8.53 8.21 3gqbD1 ASN 161 HA 0.61 0.07 0.40 -0.75 4.76 5.08 3gqbD1 ASN 161 HB2 -0.17 -0.01 0.04 -0.04 2.88 2.70 3gqbD1 ASN 161 HB3 -0.32 0.09 -0.02 -0.04 2.79 2.49 3gqbD1 ASN 161 HD21 0.04 -0.02 0.03 -0.04 7.03 7.03 3gqbD1 ASN 161 HD22 -0.15 0.06 0.02 -0.04 7.74 7.63 3gqbD1 GLU 162 H 0.04 0.06 -0.39 -0.55 8.60 7.76 3gqbD1 GLU 162 HA 0.28 0.07 0.34 -0.75 4.29 4.23 3gqbD1 GLU 162 HB2 0.18 0.14 0.06 -0.04 2.09 2.43 3gqbD1 GLU 162 HB3 0.14 0.09 -0.06 -0.04 1.99 2.12 3gqbD1 GLU 162 HG2 -0.11 0.08 -0.02 -0.04 2.34 2.25 3gqbD1 GLU 162 HG3 -0.07 -0.03 -0.03 -0.04 2.34 2.17 3gqbD1 ILE 163 H 0.22 0.31 -0.11 -0.55 8.25 8.12 3gqbD1 ILE 163 HA 0.13 0.08 0.44 -0.75 4.18 4.08 3gqbD1 ILE 163 HB 0.11 0.01 0.09 -0.04 1.89 2.06 3gqbD1 ILE 163 HG12 0.09 -0.02 0.03 -0.04 1.49 1.56 3gqbD1 ILE 163 HG13 0.12 0.16 0.10 -0.04 1.21 1.55 3gqbD1 ILE 163 HG23 0.00 -0.00 -0.10 -0.04 0.93 0.79 3gqbD1 ILE 163 HD13 -0.04 -0.02 -0.15 -0.04 0.88 0.64 3gqbD1 ALA 164 H 0.22 0.76 -0.02 -0.55 8.40 8.81 3gqbD1 ALA 164 HA 0.19 0.02 0.34 -0.75 4.34 4.14 3gqbD1 ALA 164 HB3 0.39 -0.01 0.03 -0.04 1.41 1.77 3gqbD1 ALA 165 H 0.48 0.91 0.01 -0.55 8.40 9.26 3gqbD1 ALA 165 HA 0.09 -0.01 0.27 -0.75 4.34 3.94 3gqbD1 ALA 165 HB3 0.23 -0.01 0.03 -0.04 1.41 1.61 3gqbD1 GLN 166 H 0.15 0.34 -0.59 -0.55 8.47 7.82 3gqbD1 GLN 166 HA 0.01 0.03 0.34 -0.75 4.36 3.99 3gqbD1 GLN 166 HB2 0.15 0.15 0.13 -0.04 2.15 2.54 3gqbD1 GLN 166 HB3 0.07 -0.02 0.15 -0.04 2.02 2.18 3gqbD1 GLN 166 HG2 0.02 -0.00 -0.10 -0.04 2.40 2.28 3gqbD1 GLN 166 HG3 0.06 -0.03 -0.00 -0.04 2.39 2.38 3gqbD1 GLN 166 HE21 0.04 0.13 -0.07 -0.04 6.97 7.04 3gqbD1 GLN 166 HE22 0.03 0.03 -0.21 -0.04 7.69 7.49 3gqbD1 ILE 167 H 0.07 0.70 0.15 -0.55 8.25 8.62 3gqbD1 ILE 167 HA 0.00 0.10 0.48 -0.75 4.18 4.01 3gqbD1 ILE 167 HB 0.08 0.06 0.09 -0.04 1.89 2.07 3gqbD1 ILE 167 HG12 -0.00 -0.10 0.01 -0.04 1.49 1.36 3gqbD1 ILE 167 HG13 0.02 0.06 0.06 -0.04 1.21 1.31 3gqbD1 ILE 167 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 3gqbD1 ILE 167 HD13 0.03 -0.03 -0.11 -0.04 0.88 0.73 3gqbD1 ALA 168 H 0.05 0.48 -0.38 -0.55 8.40 8.00 3gqbD1 ALA 168 HA 0.11 -0.00 0.28 -0.75 4.34 3.96 3gqbD1 ALA 168 HB3 -0.07 0.02 -0.02 -0.04 1.41 1.29 3gqbD1 ARG 169 H -0.10 0.35 -0.17 -0.55 8.46 8.00 3gqbD1 ARG 169 HA -0.11 0.01 0.47 -0.75 4.34 3.95 3gqbD1 ARG 169 HB2 -0.07 0.05 0.14 -0.04 1.90 1.98 3gqbD1 ARG 169 HB3 -0.09 -0.08 0.05 -0.04 1.80 1.64 3gqbD1 ARG 169 HG2 -0.27 -0.07 0.01 -0.04 1.67 1.30 3gqbD1 ARG 169 HG3 -0.19 0.47 0.14 -0.04 1.67 2.05 3gqbD1 ARG 169 HD2 -0.13 -0.06 0.02 -0.04 3.22 3.01 3gqbD1 ARG 169 HD3 -0.15 -0.10 -0.03 -0.04 3.22 2.90 3gqbD1 GLN 170 H -0.03 0.45 -0.07 -0.55 8.47 8.27 3gqbD1 GLN 170 HA -0.05 0.00 0.36 -0.75 4.36 3.92 3gqbD1 GLN 170 HB2 -0.04 0.11 0.17 -0.04 2.15 2.35 3gqbD1 GLN 170 HB3 -0.06 -0.14 -0.06 -0.04 2.02 1.72 3gqbD1 GLN 170 HG2 -0.04 -0.10 -0.04 -0.04 2.40 2.19 3gqbD1 GLN 170 HG3 -0.03 0.01 -0.01 -0.04 2.39 2.31 3gqbD1 GLN 170 HE21 -0.04 -0.09 -0.27 -0.04 6.97 6.53 3gqbD1 GLN 170 HE22 -0.04 0.43 0.06 -0.04 7.69 8.10 3gqbD1 ALA 171 H -0.02 0.56 0.05 -0.55 8.40 8.43 3gqbD1 ALA 171 HA -0.16 0.20 0.32 -0.75 4.34 3.95 3gqbD1 ALA 171 HB3 0.02 -0.05 -0.01 -0.04 1.41 1.33 3gqbD1 THR 172 H -0.39 0.20 0.22 -0.55 8.28 7.76 3gqbD1 THR 172 HA -0.90 0.08 0.39 -0.75 4.39 3.21 3gqbD1 THR 172 HB -0.23 0.32 0.13 -0.04 4.32 4.50 3gqbD1 THR 172 HG23 -0.17 -0.03 -0.15 -0.04 1.22 0.83 3gqbD1 VAL 173 H -0.37 0.21 0.21 -0.55 8.24 7.74 3gqbD1 VAL 173 HA -0.25 0.12 0.73 -0.75 4.13 3.97 3gqbD1 VAL 173 HB -0.11 -0.00 0.05 -0.04 2.12 2.01 3gqbD1 VAL 173 HG13 -0.13 0.03 -0.03 -0.04 0.97 0.80 3gqbD1 VAL 173 HG23 -0.05 0.04 0.11 -0.04 0.95 1.01 3gqbD1 ARG 174 H -0.03 0.25 0.12 -0.55 8.46 8.24 3gqbD1 ARG 174 HA 0.01 0.23 0.99 -0.75 4.34 4.81 3gqbD1 ARG 174 HB2 0.36 0.09 0.14 -0.04 1.90 2.46 3gqbD1 ARG 174 HB3 0.17 -0.07 0.18 -0.04 1.80 2.05 3gqbD1 ARG 174 HG2 0.03 0.06 -0.19 -0.04 1.67 1.53 3gqbD1 ARG 174 HG3 0.24 -0.11 -0.01 -0.04 1.67 1.75 3gqbD1 ARG 174 HD2 0.04 -0.10 0.01 -0.04 3.22 3.14 3gqbD1 ARG 174 HD3 -0.00 0.20 -0.00 -0.04 3.22 3.38 3gqbD1 PRO 175 HA 0.02 0.09 0.32 -0.51 4.44 4.36 3gqbD1 PRO 175 HB2 0.01 0.00 -0.08 -0.04 2.28 2.18 3gqbD1 PRO 175 HB3 0.02 0.18 -0.11 -0.04 2.02 2.07 3gqbD1 PRO 175 HG2 0.00 0.05 0.01 -0.04 2.03 2.06 3gqbD1 PRO 175 HG3 0.00 0.11 -0.05 -0.04 2.03 2.05 3gqbD1 PRO 175 HD2 -0.00 0.02 0.14 -0.04 3.68 3.80 3gqbD1 PRO 175 HD3 -0.03 0.36 -0.61 -0.04 3.65 3.32 3gqbD1 ASP 176 H 0.02 0.17 -0.14 -0.55 8.40 7.90 3gqbD1 ASP 176 HA 0.02 0.12 0.37 -0.75 4.63 4.38 3gqbD1 ASP 176 HB2 0.01 0.00 0.07 -0.04 2.71 2.75 3gqbD1 ASP 176 HB3 0.01 0.03 0.07 -0.04 2.70 2.78 3gqbD1 LEU 177 H 0.04 0.33 -0.57 -0.55 8.37 7.62 3gqbD1 LEU 177 HA 0.02 0.09 0.77 -0.75 4.35 4.47 3gqbD1 LEU 177 HB2 0.06 0.27 0.02 -0.04 1.64 1.95 3gqbD1 LEU 177 HB3 0.00 0.01 -0.17 -0.04 1.64 1.44 3gqbD1 LEU 177 HG 0.04 -0.12 -0.17 -0.04 1.64 1.36 3gqbD1 LEU 177 HD13 0.06 -0.04 -0.02 -0.04 0.93 0.89 3gqbD1 LEU 177 HD23 0.01 0.01 -0.12 -0.04 0.89 0.75 3gqbD1 SER 178 H 0.03 0.24 -0.09 -0.55 8.46 8.10 3gqbD1 SER 178 HA 0.02 0.43 1.04 -0.75 4.49 5.22 3gqbD1 SER 178 HB2 0.03 -0.11 0.25 -0.04 3.95 4.08 3gqbD1 SER 178 HB3 0.03 0.16 0.19 -0.04 3.93 4.28 3gqbD1 GLY 179 H 0.02 0.12 -0.14 -0.55 8.43 7.88 3gqbD1 GLY 179 HA2 0.02 -0.04 0.31 -0.51 4.01 3.79 3gqbD1 GLY 179 HA3 0.02 0.02 0.35 -0.51 4.01 3.89 3gqbD1 GLU 180 H 0.02 0.15 -1.01 -0.55 8.60 7.21 3gqbD1 GLU 180 HA 0.02 -0.07 0.26 -0.75 4.29 3.75 3gqbD1 GLU 180 HB2 0.03 -0.11 -0.01 -0.04 2.09 1.96 3gqbD1 GLU 180 HB3 0.03 0.10 -0.01 -0.04 1.99 2.08 3gqbD1 GLU 180 HG2 0.03 -0.02 0.08 -0.04 2.34 2.39 3gqbD1 GLU 180 HG3 0.03 0.09 0.04 -0.04 2.34 2.45 3gqbD1 GLY 181 H 0.02 0.06 0.15 -0.55 8.43 8.12 3gqbD1 GLY 181 HA2 0.01 0.06 0.63 -0.51 4.01 4.20 3gqbD1 GLY 181 HA3 0.01 -0.03 0.36 -0.51 4.01 3.84 3gqbD1 GLU 182 H 0.01 0.11 0.16 -0.55 8.60 8.34 3gqbD1 GLU 182 HA 0.02 0.21 0.36 -0.75 4.29 4.12 3gqbD1 GLU 182 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 3gqbD1 GLU 182 HB3 0.01 -0.01 0.03 -0.04 1.99 1.97 3gqbD1 GLU 182 HG2 0.02 0.06 0.06 -0.04 2.34 2.44 3gqbD1 GLU 182 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 3gqbD1 LYS 183 H 0.00 -0.03 -0.30 -0.55 8.42 7.54 3gqbD1 LYS 183 HA -0.02 0.12 0.36 -0.75 4.32 4.03 3gqbD1 LYS 183 HB2 -0.02 0.07 -0.02 -0.04 1.87 1.86 3gqbD1 LYS 183 HB3 -0.01 -0.01 0.07 -0.04 1.79 1.80 3gqbD1 LYS 183 HG2 -0.00 -0.12 0.03 -0.04 1.46 1.33 3gqbD1 LYS 183 HG3 -0.01 0.03 0.02 -0.04 1.46 1.47 3gqbD1 LYS 183 HD2 -0.01 0.04 0.01 -0.04 1.69 1.69 3gqbD1 LYS 183 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.65 3gqbD1 LYS 183 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.97 3gqbD1 LYS 183 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 3gqbD1 GLU 184 H -0.01 0.05 -0.11 -0.55 8.60 7.99 3gqbD1 GLU 184 HA -0.06 0.14 0.55 -0.75 4.29 4.16 3gqbD1 GLU 184 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 3gqbD1 GLU 184 HB3 -0.03 0.02 0.17 -0.04 1.99 2.11 3gqbD1 GLU 184 HG2 -0.01 0.01 0.04 -0.04 2.34 2.33 3gqbD1 GLU 184 HG3 -0.02 -0.06 -0.01 -0.04 2.34 2.21 3gqbD1 GLU 185 H -0.03 0.35 -0.93 -0.55 8.60 7.44 3gqbD1 GLU 185 HA 0.13 0.30 0.93 -0.75 4.29 4.89 3gqbD1 GLU 185 HB2 0.05 0.05 -0.08 -0.04 2.09 2.07 3gqbD1 GLU 185 HB3 0.11 -0.11 0.14 -0.04 1.99 2.09 3gqbD1 GLU 185 HG2 0.19 0.26 -0.32 -0.04 2.34 2.43 3gqbD1 GLU 185 HG3 0.07 0.08 -0.25 -0.04 2.34 2.20 3gqbD1 PRO 186 HA -0.00 0.02 0.65 -0.51 4.44 4.60 3gqbD1 PRO 186 HB2 -0.81 0.01 -0.02 -0.04 2.28 1.42 3gqbD1 PRO 186 HB3 -0.27 -0.02 0.15 -0.04 2.02 1.84 3gqbD1 PRO 186 HG2 -1.17 0.03 -0.03 -0.04 2.03 0.82 3gqbD1 PRO 186 HG3 -0.67 0.01 0.06 -0.04 2.03 1.40 3gqbD1 PRO 186 HD2 -0.23 0.22 -0.18 -0.04 3.68 3.44 3gqbD1 PRO 186 HD3 -0.18 0.25 0.20 -0.04 3.65 3.88 3gqbD1 PHE 187 H 0.23 0.13 0.26 -0.55 8.34 8.41 3gqbD1 PHE 187 HA 0.17 0.30 1.09 -0.75 4.62 5.43 3gqbD1 PHE 187 HB2 0.06 -0.02 0.06 -0.04 3.15 3.21 3gqbD1 PHE 187 HB3 0.06 -0.02 0.20 -0.04 3.06 3.25 3gqbD1 PHE 187 HD2 0.06 0.00 -0.15 -0.04 7.28 7.15 3gqbD1 PHE 187 HE2 0.02 0.00 -0.26 -0.04 7.38 7.10 3gqbD1 PHE 187 HZ 0.01 -0.08 -0.22 -0.04 7.32 6.98 3gqbD1 ALA 188 H -0.40 0.70 0.37 -0.55 8.40 8.52 3gqbD1 ALA 188 HA -0.03 0.36 1.12 -0.75 4.34 5.04 3gqbD1 ALA 188 HB3 -0.12 -0.03 -0.10 -0.04 1.41 1.12 3gqbD1 VAL 189 H -0.00 0.66 0.41 -0.55 8.24 8.75 3gqbD1 VAL 189 HA -0.08 0.22 1.14 -0.75 4.13 4.66 3gqbD1 VAL 189 HB 0.21 0.01 0.17 -0.04 2.12 2.47 3gqbD1 VAL 189 HG13 0.28 -0.04 -0.23 -0.04 0.97 0.93 3gqbD1 VAL 189 HG23 0.18 0.04 -0.08 -0.04 0.95 1.05 3gqbD1 VAL 190 H -0.02 0.54 0.22 -0.55 8.24 8.42 3gqbD1 VAL 190 HA 0.05 0.19 1.20 -0.75 4.13 4.82 3gqbD1 VAL 190 HB -0.03 -0.03 0.09 -0.04 2.12 2.12 3gqbD1 VAL 190 HG13 0.06 0.04 -0.12 -0.04 0.97 0.91 3gqbD1 VAL 190 HG23 -0.04 -0.00 -0.18 -0.04 0.95 0.69 3gqbD1 PHE 191 H 0.14 0.47 0.21 -0.55 8.34 8.60 3gqbD1 PHE 191 HA -0.02 0.11 0.74 -0.75 4.62 4.71 3gqbD1 PHE 191 HB2 -0.08 0.08 -0.04 -0.04 3.15 3.07 3gqbD1 PHE 191 HB3 -0.26 -0.08 0.07 -0.04 3.06 2.75 3gqbD1 PHE 191 HD2 -0.05 -0.00 -0.18 -0.04 7.28 7.01 3gqbD1 PHE 191 HE2 -0.39 -0.07 -0.16 -0.04 7.38 6.72 3gqbD1 PHE 191 HZ -2.26 -0.10 -0.10 -0.04 7.32 4.82 3gqbD1 ALA 192 H -0.54 0.68 0.33 -0.55 8.40 8.33 3gqbD1 ALA 192 HA -0.00 0.20 0.98 -0.75 4.34 4.76 3gqbD1 ALA 192 HB3 -0.10 -0.00 -0.07 -0.04 1.41 1.19 3gqbD1 ALA 193 H -0.03 0.72 0.26 -0.55 8.40 8.81 3gqbD1 ALA 193 HA -0.18 0.61 1.17 -0.75 4.34 5.19 3gqbD1 ALA 193 HB3 0.06 -0.07 0.06 -0.04 1.41 1.41 3gqbD1 MET 194 H -0.01 0.49 0.53 -0.55 8.47 8.93 3gqbD1 MET 194 HA 0.04 0.16 0.99 -0.75 4.52 4.96 3gqbD1 MET 194 HB2 0.05 -0.15 -0.03 -0.04 2.15 1.98 3gqbD1 MET 194 HB3 0.08 0.01 -0.13 -0.04 2.03 1.95 3gqbD1 MET 194 HG2 0.09 0.15 -0.03 -0.04 2.63 2.81 3gqbD1 MET 194 HG3 0.02 0.03 -0.43 -0.04 2.56 2.13 3gqbD1 MET 194 HE3 -0.07 -0.02 -0.37 -0.04 2.10 1.60 3gqbD1 GLY 195 H 0.05 0.22 -0.10 -0.55 8.43 8.06 3gqbD1 GLY 195 HA2 0.04 0.11 -0.28 -0.51 4.01 3.38 3gqbD1 GLY 195 HA3 0.05 0.03 0.25 -0.51 4.01 3.83 3gqbD1 ILE 196 H 0.09 0.64 0.01 -0.55 8.25 8.44 3gqbD1 ILE 196 HA 0.10 0.14 0.68 -0.75 4.18 4.36 3gqbD1 ILE 196 HB 0.20 -0.08 0.01 -0.04 1.89 1.98 3gqbD1 ILE 196 HG12 0.13 0.30 -0.10 -0.04 1.49 1.78 3gqbD1 ILE 196 HG13 0.13 -0.13 -0.33 -0.04 1.21 0.85 3gqbD1 ILE 196 HG23 0.22 0.01 -0.16 -0.04 0.93 0.97 3gqbD1 ILE 196 HD13 0.27 -0.00 -0.15 -0.04 0.88 0.95 3gqbD1 THR 197 H 0.08 0.14 0.20 -0.55 8.28 8.15 3gqbD1 THR 197 HA 0.05 0.16 0.87 -0.75 4.39 4.71 3gqbD1 THR 197 HB 0.03 -0.01 0.15 -0.04 4.32 4.45 3gqbD1 THR 197 HG23 0.03 0.06 0.05 -0.04 1.22 1.31 3gqbD1 GLN 198 H 0.04 0.23 0.18 -0.55 8.47 8.37 3gqbD1 GLN 198 HA 0.06 0.09 0.37 -0.75 4.36 4.12 3gqbD1 GLN 198 HB2 0.03 0.04 0.15 -0.04 2.15 2.34 3gqbD1 GLN 198 HB3 0.03 0.00 0.12 -0.04 2.02 2.12 3gqbD1 GLN 198 HG2 0.02 0.07 0.00 -0.04 2.40 2.46 3gqbD1 GLN 198 HG3 0.03 0.02 -0.15 -0.04 2.39 2.25 3gqbD1 GLN 198 HE21 0.03 0.07 -0.00 -0.04 6.97 7.03 3gqbD1 GLN 198 HE22 0.03 -0.03 0.03 -0.04 7.69 7.68 3gqbD1 ARG 199 H 0.03 0.06 -0.25 -0.55 8.46 7.75 3gqbD1 ARG 199 HA 0.02 0.14 0.38 -0.75 4.34 4.13 3gqbD1 ARG 199 HB2 0.01 0.02 0.08 -0.04 1.90 1.97 3gqbD1 ARG 199 HB3 0.00 -0.05 0.02 -0.04 1.80 1.74 3gqbD1 ARG 199 HG2 -0.01 0.02 -0.02 -0.04 1.67 1.62 3gqbD1 ARG 199 HG3 -0.00 0.05 0.02 -0.04 1.67 1.70 3gqbD1 ARG 199 HD2 -0.02 0.04 -0.01 -0.04 3.22 3.19 3gqbD1 ARG 199 HD3 -0.02 -0.06 -0.04 -0.04 3.22 3.06 3gqbD1 GLU 200 H 0.05 0.21 -0.23 -0.55 8.60 8.08 3gqbD1 GLU 200 HA -0.05 0.12 0.52 -0.75 4.29 4.13 3gqbD1 GLU 200 HB2 0.13 0.00 0.14 -0.04 2.09 2.32 3gqbD1 GLU 200 HB3 0.11 0.02 0.01 -0.04 1.99 2.10 3gqbD1 GLU 200 HG2 -0.06 0.05 0.02 -0.04 2.34 2.31 3gqbD1 GLU 200 HG3 -0.00 -0.06 0.01 -0.04 2.34 2.25 3gqbD1 LEU 201 H 0.12 0.46 -0.08 -0.55 8.37 8.32 3gqbD1 LEU 201 HA 0.29 0.04 0.40 -0.75 4.35 4.33 3gqbD1 LEU 201 HB2 0.14 -0.04 -0.08 -0.04 1.64 1.61 3gqbD1 LEU 201 HB3 0.10 0.02 0.08 -0.04 1.64 1.80 3gqbD1 LEU 201 HG 0.09 0.04 -0.47 -0.04 1.64 1.25 3gqbD1 LEU 201 HD13 0.09 0.01 -0.11 -0.04 0.93 0.88 3gqbD1 LEU 201 HD23 0.05 0.01 -0.07 -0.04 0.89 0.84 3gqbD1 SER 202 H 0.07 0.61 -0.06 -0.55 8.46 8.53 3gqbD1 SER 202 HA 0.04 0.03 0.36 -0.75 4.49 4.17 3gqbD1 SER 202 HB2 0.04 0.19 0.16 -0.04 3.95 4.30 3gqbD1 SER 202 HB3 0.05 0.11 0.01 -0.04 3.93 4.07 3gqbD1 TYR 203 H 0.11 0.18 -0.57 -0.55 8.29 7.46 3gqbD1 TYR 203 HA -0.07 0.04 0.43 -0.75 4.56 4.20 3gqbD1 TYR 203 HB2 -0.14 0.03 0.11 -0.04 3.06 3.02 3gqbD1 TYR 203 HB3 -0.29 0.12 0.22 -0.04 2.98 2.99 3gqbD1 TYR 203 HD2 -0.68 0.01 -0.06 -0.04 7.15 6.38 3gqbD1 TYR 203 HE2 -0.19 0.04 -0.18 -0.04 6.85 6.48 3gqbD1 PHE 204 H 0.03 0.55 0.10 -0.55 8.34 8.46 3gqbD1 PHE 204 HA -0.10 0.01 0.34 -0.75 4.62 4.11 3gqbD1 PHE 204 HB2 0.12 0.01 0.10 -0.04 3.15 3.34 3gqbD1 PHE 204 HB3 -0.13 0.03 -0.05 -0.04 3.06 2.87 3gqbD1 PHE 204 HD2 0.15 0.01 -0.07 -0.04 7.28 7.33 3gqbD1 PHE 204 HE2 0.33 0.01 -0.02 -0.04 7.38 7.65 3gqbD1 PHE 204 HZ 0.33 -0.14 0.03 -0.04 7.32 7.49 3gqbD1 ILE 205 H 0.12 0.65 -0.23 -0.55 8.25 8.25 3gqbD1 ILE 205 HA 0.06 0.05 0.45 -0.75 4.18 3.99 3gqbD1 ILE 205 HB 0.04 0.08 0.06 -0.04 1.89 2.04 3gqbD1 ILE 205 HG12 -0.01 0.04 -0.04 -0.04 1.49 1.44 3gqbD1 ILE 205 HG13 0.04 -0.06 -0.07 -0.04 1.21 1.09 3gqbD1 ILE 205 HG23 0.01 0.00 -0.18 -0.04 0.93 0.72 3gqbD1 ILE 205 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 3gqbD1 GLN 206 H -0.02 0.57 -0.01 -0.55 8.47 8.47 3gqbD1 GLN 206 HA -0.03 -0.02 0.42 -0.75 4.36 3.97 3gqbD1 GLN 206 HB2 -0.04 0.00 0.17 -0.04 2.15 2.25 3gqbD1 GLN 206 HB3 -0.13 0.13 0.28 -0.04 2.02 2.25 3gqbD1 GLN 206 HG2 -0.10 -0.03 -0.21 -0.04 2.40 2.02 3gqbD1 GLN 206 HG3 -0.05 -0.03 0.03 -0.04 2.39 2.30 3gqbD1 GLN 206 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 3gqbD1 GLN 206 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 3gqbD1 GLU 207 H -0.22 0.70 -0.21 -0.55 8.60 8.32 3gqbD1 GLU 207 HA -0.21 -0.01 0.36 -0.75 4.29 3.67 3gqbD1 GLU 207 HB2 -0.31 0.06 0.07 -0.04 2.09 1.86 3gqbD1 GLU 207 HB3 -0.33 0.03 -0.04 -0.04 1.99 1.61 3gqbD1 GLU 207 HG2 -0.80 -0.01 -0.03 -0.04 2.34 1.46 3gqbD1 GLU 207 HG3 -1.42 -0.10 -0.12 -0.04 2.34 0.66 3gqbD1 PHE 208 H 0.14 0.56 -0.14 -0.55 8.34 8.35 3gqbD1 PHE 208 HA -0.07 0.08 0.54 -0.75 4.62 4.41 3gqbD1 PHE 208 HB2 -0.09 0.13 0.14 -0.04 3.15 3.29 3gqbD1 PHE 208 HB3 -0.07 -0.07 -0.02 -0.04 3.06 2.86 3gqbD1 PHE 208 HD2 -0.13 0.21 -0.16 -0.04 7.28 7.16 3gqbD1 PHE 208 HE2 -0.61 -0.01 -0.11 -0.04 7.38 6.60 3gqbD1 PHE 208 HZ -0.24 -0.04 -0.12 -0.04 7.32 6.88 3gqbD1 GLU 209 H 0.03 0.44 -0.26 -0.55 8.60 8.26 3gqbD1 GLU 209 HA 0.03 0.06 0.75 -0.75 4.29 4.38 3gqbD1 GLU 209 HB2 -0.00 0.10 0.14 -0.04 2.09 2.28 3gqbD1 GLU 209 HB3 0.00 -0.04 0.01 -0.04 1.99 1.92 3gqbD1 GLU 209 HG2 0.03 -0.03 -0.11 -0.04 2.34 2.19 3gqbD1 GLU 209 HG3 0.02 0.10 -0.08 -0.04 2.34 2.33 3gqbD1 ARG 210 H -0.04 0.60 0.12 -0.55 8.46 8.58 3gqbD1 ARG 210 HA -0.03 -0.01 0.30 -0.75 4.34 3.85 3gqbD1 ARG 210 HB2 -0.07 0.18 0.15 -0.04 1.90 2.12 3gqbD1 ARG 210 HB3 -0.07 0.03 0.07 -0.04 1.80 1.78 3gqbD1 ARG 210 HG2 -0.04 0.01 -0.02 -0.04 1.67 1.58 3gqbD1 ARG 210 HG3 -0.04 -0.05 0.05 -0.04 1.67 1.59 3gqbD1 ARG 210 HD2 -0.04 -0.05 -0.02 -0.04 3.22 3.06 3gqbD1 ARG 210 HD3 -0.08 -0.02 -0.03 -0.04 3.22 3.05 3gqbD1 THR 211 H -0.05 0.13 -0.31 -0.55 8.28 7.49 3gqbD1 THR 211 HA -0.02 0.23 0.94 -0.75 4.39 4.79 3gqbD1 THR 211 HB -0.04 0.05 0.13 -0.04 4.32 4.42 3gqbD1 THR 211 HG23 -0.02 0.00 0.09 -0.04 1.22 1.25 3gqbD1 GLY 212 H -0.01 0.46 -0.21 -0.55 8.43 8.12 3gqbD1 GLY 212 HA2 0.02 0.02 0.40 -0.51 4.01 3.94 3gqbD1 GLY 212 HA3 0.01 0.08 0.33 -0.51 4.01 3.92 3gqbD1 ALA 213 H -0.02 0.01 -0.39 -0.55 8.40 7.46 3gqbD1 ALA 213 HA 0.03 0.13 0.40 -0.75 4.34 4.15 3gqbD1 ALA 213 HB3 -0.16 0.01 0.05 -0.04 1.41 1.27 3gqbD1 LEU 214 H 0.11 0.41 -0.29 -0.55 8.37 8.05 3gqbD1 LEU 214 HA 0.25 -0.01 0.30 -0.75 4.35 4.13 3gqbD1 LEU 214 HB2 0.13 -0.02 -0.20 -0.04 1.64 1.51 3gqbD1 LEU 214 HB3 0.06 -0.04 0.04 -0.04 1.64 1.67 3gqbD1 LEU 214 HG 0.01 0.06 -0.12 -0.04 1.64 1.55 3gqbD1 LEU 214 HD13 -0.07 -0.00 -0.05 -0.04 0.93 0.77 3gqbD1 LEU 214 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 3gqbD1 SER 215 H 0.06 0.39 -0.13 -0.55 8.46 8.24 3gqbD1 SER 215 HA 0.04 0.01 0.33 -0.75 4.49 4.11 3gqbD1 SER 215 HB2 0.04 -0.05 0.14 -0.04 3.95 4.04 3gqbD1 SER 215 HB3 0.04 -0.03 0.18 -0.04 3.93 4.07 3gqbD1 ARG 216 H 0.10 0.36 -0.44 -0.55 8.46 7.92 3gqbD1 ARG 216 HA 0.07 0.13 0.98 -0.75 4.34 4.77 3gqbD1 ARG 216 HB2 0.13 0.10 0.36 -0.04 1.90 2.44 3gqbD1 ARG 216 HB3 0.11 -0.06 0.05 -0.04 1.80 1.86 3gqbD1 ARG 216 HG2 0.12 0.05 0.09 -0.04 1.67 1.88 3gqbD1 ARG 216 HG3 0.15 -0.04 0.07 -0.04 1.67 1.81 3gqbD1 ARG 216 HD2 0.20 0.10 0.16 -0.04 3.22 3.64 3gqbD1 ARG 216 HD3 0.12 -0.07 0.07 -0.04 3.22 3.30 3gqbD1 SER 217 H 0.05 0.37 0.13 -0.55 8.46 8.46 3gqbD1 SER 217 HA 0.03 0.22 1.16 -0.75 4.49 5.15 3gqbD1 SER 217 HB2 -0.08 -0.05 0.01 -0.04 3.95 3.78 3gqbD1 SER 217 HB3 0.03 -0.01 0.12 -0.04 3.93 4.04 3gqbD1 VAL 218 H -0.01 0.55 0.34 -0.55 8.24 8.56 3gqbD1 VAL 218 HA -0.04 0.24 0.61 -0.75 4.13 4.18 3gqbD1 VAL 218 HB 0.04 -0.07 0.07 -0.04 2.12 2.12 3gqbD1 VAL 218 HG13 -0.18 0.03 -0.10 -0.04 0.97 0.68 3gqbD1 VAL 218 HG23 -0.04 0.04 -0.38 -0.04 0.95 0.53 3gqbD1 LEU 219 H -0.12 0.33 0.02 -0.55 8.37 8.05 3gqbD1 LEU 219 HA -0.02 0.23 0.92 -0.75 4.35 4.73 3gqbD1 LEU 219 HB2 -0.13 -0.10 0.13 -0.04 1.64 1.50 3gqbD1 LEU 219 HB3 -0.09 -0.07 -0.05 -0.04 1.64 1.39 3gqbD1 LEU 219 HG -0.28 0.24 0.02 -0.04 1.64 1.59 3gqbD1 LEU 219 HD13 -0.46 -0.02 -0.11 -0.04 0.93 0.30 3gqbD1 LEU 219 HD23 -0.74 -0.04 -0.27 -0.04 0.89 -0.20 3gqbD1 PHE 220 H 0.18 0.89 0.26 -0.55 8.34 9.12 3gqbD1 PHE 220 HA 0.06 0.13 0.63 -0.75 4.62 4.69 3gqbD1 PHE 220 HB2 -0.06 0.02 0.18 -0.04 3.15 3.25 3gqbD1 PHE 220 HB3 -0.03 -0.01 -0.03 -0.04 3.06 2.95 3gqbD1 PHE 220 HD2 -0.06 0.16 -0.16 -0.04 7.28 7.17 3gqbD1 PHE 220 HE2 -0.26 0.01 -0.12 -0.04 7.38 6.97 3gqbD1 PHE 220 HZ -0.51 0.04 -0.13 -0.04 7.32 6.68 3gqbD1 LEU 221 H 0.06 0.67 -0.05 -0.55 8.37 8.51 3gqbD1 LEU 221 HA 0.11 0.01 0.73 -0.75 4.35 4.45 3gqbD1 LEU 221 HB2 0.06 0.13 0.09 -0.04 1.64 1.87 3gqbD1 LEU 221 HB3 0.10 -0.11 -0.07 -0.04 1.64 1.52 3gqbD1 LEU 221 HG 0.06 -0.01 -0.21 -0.04 1.64 1.44 3gqbD1 LEU 221 HD13 0.02 0.02 -0.11 -0.04 0.93 0.82 3gqbD1 LEU 221 HD23 0.20 -0.02 -0.12 -0.04 0.89 0.92 3gqbD1 ASN 222 H 0.08 0.39 0.26 -0.55 8.53 8.72 3gqbD1 ASN 222 HA 0.06 0.06 0.96 -0.75 4.76 5.08 3gqbD1 ASN 222 HB2 0.06 0.02 -0.03 -0.04 2.88 2.88 3gqbD1 ASN 222 HB3 0.05 0.31 0.28 -0.04 2.79 3.40 3gqbD1 ASN 222 HD21 0.02 0.09 -0.12 -0.04 7.03 6.97 3gqbD1 ASN 222 HD22 0.03 -0.09 0.01 -0.04 7.74 7.65 3gqbD1 LYS 223 H 0.05 0.15 0.15 -0.55 8.42 8.21 3gqbD1 LYS 223 HA 0.07 0.33 0.62 -0.75 4.32 4.58 3gqbD1 LYS 223 HB2 0.04 0.03 0.09 -0.04 1.87 1.99 3gqbD1 LYS 223 HB3 0.04 -0.13 0.13 -0.04 1.79 1.79 3gqbD1 LYS 223 HG2 0.06 -0.05 -0.11 -0.04 1.46 1.32 3gqbD1 LYS 223 HG3 0.07 -0.03 -0.26 -0.04 1.46 1.20 3gqbD1 LYS 223 HD2 0.05 0.07 -0.08 -0.04 1.69 1.69 3gqbD1 LYS 223 HD3 0.04 0.02 -0.02 -0.04 1.68 1.68 3gqbD1 LYS 223 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 3gqbD1 LYS 223 HE3 0.04 -0.10 -0.01 -0.04 2.99 2.88 3gqbD1 ALA 224 H 0.05 0.54 0.09 -0.55 8.40 8.53 3gqbD1 ALA 224 HA 0.03 0.10 0.54 -0.75 4.34 4.26 3gqbD1 ALA 224 HB3 0.03 0.03 -0.01 -0.04 1.41 1.43 3gqbD1 ASP 225 H 0.03 -0.02 -0.15 -0.55 8.40 7.71 3gqbD1 ASP 225 HA 0.02 0.22 0.54 -0.75 4.63 4.66 3gqbD1 ASP 225 HB2 0.02 0.05 0.13 -0.04 2.71 2.87 3gqbD1 ASP 225 HB3 0.02 -0.03 0.05 -0.04 2.70 2.70 3gqbD1 ASP 226 H 0.03 0.11 -0.58 -0.55 8.40 7.41 3gqbD1 ASP 226 HA 0.02 0.10 0.45 -0.75 4.63 4.45 3gqbD1 ASP 226 HB2 0.02 0.14 0.03 -0.04 2.71 2.86 3gqbD1 ASP 226 HB3 0.02 0.07 0.10 -0.04 2.70 2.84 3gqbD1 PRO 227 HA 0.02 0.09 0.57 -0.51 4.44 4.61 3gqbD1 PRO 227 HB2 0.02 0.03 -0.03 -0.04 2.28 2.27 3gqbD1 PRO 227 HB3 0.05 0.06 0.10 -0.04 2.02 2.19 3gqbD1 PRO 227 HG2 -0.01 -0.08 0.11 -0.04 2.03 2.01 3gqbD1 PRO 227 HG3 0.04 0.07 0.07 -0.04 2.03 2.16 3gqbD1 PRO 227 HD2 0.02 0.01 0.24 -0.04 3.68 3.91 3gqbD1 PRO 227 HD3 0.03 0.17 0.20 -0.04 3.65 4.00 3gqbD1 THR 228 H 0.01 0.19 0.20 -0.55 8.28 8.14 3gqbD1 THR 228 HA -0.01 0.09 0.19 -0.75 4.39 3.91 3gqbD1 THR 228 HB -0.03 -0.00 0.05 -0.04 4.32 4.30 3gqbD1 THR 228 HG23 -0.00 0.02 0.10 -0.04 1.22 1.30 3gqbD1 ILE 229 H -0.03 0.20 -0.11 -0.55 8.25 7.77 3gqbD1 ILE 229 HA -0.08 0.04 0.34 -0.75 4.18 3.73 3gqbD1 ILE 229 HB -0.03 0.08 0.07 -0.04 1.89 1.97 3gqbD1 ILE 229 HG12 -0.38 0.00 -0.14 -0.04 1.49 0.93 3gqbD1 ILE 229 HG13 -0.12 -0.06 0.08 -0.04 1.21 1.06 3gqbD1 ILE 229 HG23 -0.30 0.02 -0.10 -0.04 0.93 0.51 3gqbD1 ILE 229 HD13 0.04 0.03 -0.06 -0.04 0.88 0.85 3gqbD1 GLU 230 H -0.10 0.35 -0.37 -0.55 8.60 7.94 3gqbD1 GLU 230 HA -0.12 0.06 0.43 -0.75 4.29 3.90 3gqbD1 GLU 230 HB2 -0.03 0.25 0.06 -0.04 2.09 2.34 3gqbD1 GLU 230 HB3 -0.02 -0.17 0.06 -0.04 1.99 1.83 3gqbD1 GLU 230 HG2 -0.08 -0.02 0.01 -0.04 2.34 2.21 3gqbD1 GLU 230 HG3 -0.09 0.03 0.03 -0.04 2.34 2.27 3gqbD1 ARG 231 H -0.04 0.73 -0.18 -0.55 8.46 8.42 3gqbD1 ARG 231 HA 0.03 -0.02 0.46 -0.75 4.34 4.05 3gqbD1 ARG 231 HB2 -0.01 0.06 0.13 -0.04 1.90 2.04 3gqbD1 ARG 231 HB3 -0.05 0.03 -0.00 -0.04 1.80 1.74 3gqbD1 ARG 231 HG2 0.07 -0.02 -0.12 -0.04 1.67 1.55 3gqbD1 ARG 231 HG3 0.04 -0.14 -0.02 -0.04 1.67 1.50 3gqbD1 ARG 231 HD2 -0.02 0.11 -0.11 -0.04 3.22 3.16 3gqbD1 ARG 231 HD3 0.04 -0.12 -0.46 -0.04 3.22 2.63 3gqbD1 ILE 232 H -0.06 0.23 -0.13 -0.55 8.25 7.74 3gqbD1 ILE 232 HA 0.12 0.02 0.37 -0.75 4.18 3.93 3gqbD1 ILE 232 HB -0.06 0.13 0.10 -0.04 1.89 2.02 3gqbD1 ILE 232 HG12 -0.27 -0.01 -0.09 -0.04 1.49 1.07 3gqbD1 ILE 232 HG13 -0.14 -0.05 -0.07 -0.04 1.21 0.90 3gqbD1 ILE 232 HG23 0.02 0.00 -0.10 -0.04 0.93 0.81 3gqbD1 ILE 232 HD13 -0.06 0.01 -0.09 -0.04 0.88 0.70 3gqbD1 LEU 233 H -0.04 0.28 -0.39 -0.55 8.37 7.66 3gqbD1 LEU 233 HA -0.05 0.08 0.36 -0.75 4.35 3.99 3gqbD1 LEU 233 HB2 -0.09 0.02 0.01 -0.04 1.64 1.53 3gqbD1 LEU 233 HB3 -0.09 0.02 -0.07 -0.04 1.64 1.46 3gqbD1 LEU 233 HG -0.15 0.08 -0.08 -0.04 1.64 1.45 3gqbD1 LEU 233 HD13 -0.18 -0.02 -0.09 -0.04 0.93 0.59 3gqbD1 LEU 233 HD23 -0.08 0.00 -0.12 -0.04 0.89 0.66 3gqbD1 THR 234 H -0.02 0.34 -0.16 -0.55 8.28 7.90 3gqbD1 THR 234 HA -0.10 0.12 0.39 -0.75 4.39 4.05 3gqbD1 THR 234 HB 0.00 0.07 0.03 -0.04 4.32 4.38 3gqbD1 THR 234 HG23 0.03 -0.01 -0.20 -0.04 1.22 0.99 3gqbD1 PRO 235 HA -0.16 0.01 0.28 -0.51 4.44 4.05 3gqbD1 PRO 235 HB2 -0.22 0.13 -0.11 -0.04 2.28 2.04 3gqbD1 PRO 235 HB3 -0.24 -0.03 -0.02 -0.04 2.02 1.69 3gqbD1 PRO 235 HG2 -0.28 0.04 -0.04 -0.04 2.03 1.72 3gqbD1 PRO 235 HG3 -0.12 -0.10 -0.06 -0.04 2.03 1.71 3gqbD1 PRO 235 HD2 0.02 0.34 -0.44 -0.04 3.68 3.56 3gqbD1 PRO 235 HD3 0.04 0.20 0.01 -0.04 3.65 3.86 3gqbD1 ARG 236 H -0.12 0.23 -0.44 -0.55 8.46 7.58 3gqbD1 ARG 236 HA -0.13 0.09 0.48 -0.75 4.34 4.02 3gqbD1 ARG 236 HB2 -0.10 0.03 0.07 -0.04 1.90 1.85 3gqbD1 ARG 236 HB3 -0.09 0.28 -0.01 -0.04 1.80 1.94 3gqbD1 ARG 236 HG2 -0.09 0.03 -0.07 -0.04 1.67 1.50 3gqbD1 ARG 236 HG3 -0.06 0.06 0.02 -0.04 1.67 1.65 3gqbD1 ARG 236 HD2 -0.03 -0.06 -0.09 -0.04 3.22 3.00 3gqbD1 ARG 236 HD3 -0.05 0.00 -0.09 -0.04 3.22 3.04 3gqbD1 MET 237 H -0.27 0.58 -0.04 -0.55 8.47 8.20 3gqbD1 MET 237 HA -0.31 0.00 0.36 -0.75 4.52 3.81 3gqbD1 MET 237 HB2 -1.10 -0.00 0.10 -0.04 2.15 1.11 3gqbD1 MET 237 HB3 -0.66 -0.06 -0.03 -0.04 2.03 1.24 3gqbD1 MET 237 HG2 -0.21 0.22 -0.01 -0.04 2.63 2.59 3gqbD1 MET 237 HG3 -0.19 0.13 -0.04 -0.04 2.56 2.42 3gqbD1 MET 237 HE3 -0.11 -0.02 -0.11 -0.04 2.10 1.82 3gqbD1 ALA 238 H -0.64 0.62 -0.05 -0.55 8.40 7.79 3gqbD1 ALA 238 HA -0.51 -0.02 0.27 -0.75 4.34 3.32 3gqbD1 ALA 238 HB3 -0.21 0.03 -0.04 -0.04 1.41 1.15 3gqbD1 LEU 239 H -0.21 0.51 -0.30 -0.55 8.37 7.83 3gqbD1 LEU 239 HA -0.09 -0.01 0.32 -0.75 4.35 3.81 3gqbD1 LEU 239 HB2 -0.11 0.13 0.12 -0.04 1.64 1.73 3gqbD1 LEU 239 HB3 -0.06 0.02 0.05 -0.04 1.64 1.61 3gqbD1 LEU 239 HG -0.11 -0.11 -0.02 -0.04 1.64 1.36 3gqbD1 LEU 239 HD13 -0.10 0.01 -0.06 -0.04 0.93 0.75 3gqbD1 LEU 239 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.80 3gqbD1 THR 240 H -0.17 0.52 -0.30 -0.55 8.28 7.78 3gqbD1 THR 240 HA -0.05 0.02 0.49 -0.75 4.39 4.10 3gqbD1 THR 240 HB -0.17 0.16 0.18 -0.04 4.32 4.45 3gqbD1 THR 240 HG23 -0.09 -0.04 -0.20 -0.04 1.22 0.84 3gqbD1 VAL 241 H -0.17 0.59 -0.09 -0.55 8.24 8.02 3gqbD1 VAL 241 HA -0.03 0.00 0.45 -0.75 4.13 3.80 3gqbD1 VAL 241 HB -0.03 0.13 0.04 -0.04 2.12 2.22 3gqbD1 VAL 241 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 3gqbD1 VAL 241 HG23 -0.05 0.03 -0.04 -0.04 0.95 0.85 3gqbD1 ALA 242 H -0.09 0.40 -0.35 -0.55 8.40 7.81 3gqbD1 ALA 242 HA -0.11 0.01 0.35 -0.75 4.34 3.83 3gqbD1 ALA 242 HB3 -0.09 0.02 0.02 -0.04 1.41 1.31 3gqbD1 GLU 243 H -0.04 0.83 -0.03 -0.55 8.60 8.82 3gqbD1 GLU 243 HA -0.10 0.03 0.41 -0.75 4.29 3.88 3gqbD1 GLU 243 HB2 0.05 0.15 0.16 -0.04 2.09 2.41 3gqbD1 GLU 243 HB3 0.17 -0.07 -0.06 -0.04 1.99 1.98 3gqbD1 GLU 243 HG2 0.31 -0.06 -0.04 -0.04 2.34 2.51 3gqbD1 GLU 243 HG3 0.08 0.06 -0.01 -0.04 2.34 2.44 3gqbD1 TYR 244 H 0.07 0.36 -0.55 -0.55 8.29 7.62 3gqbD1 TYR 244 HA -0.02 0.01 0.17 -0.75 4.56 3.96 3gqbD1 TYR 244 HB2 -0.07 0.06 0.00 -0.04 3.06 3.00 3gqbD1 TYR 244 HB3 -0.13 0.12 0.08 -0.04 2.98 3.01 3gqbD1 TYR 244 HD2 -0.13 0.06 -0.15 -0.04 7.15 6.88 3gqbD1 TYR 244 HE2 -0.13 -0.10 -0.41 -0.04 6.85 6.16 3gqbD1 LEU 245 H -0.10 0.66 -0.06 -0.55 8.37 8.32 3gqbD1 LEU 245 HA -0.46 -0.01 0.40 -0.75 4.35 3.52 3gqbD1 LEU 245 HB2 -0.25 0.09 0.02 -0.04 1.64 1.45 3gqbD1 LEU 245 HB3 -0.53 -0.04 -0.05 -0.04 1.64 0.98 3gqbD1 LEU 245 HG -0.11 0.21 0.06 -0.04 1.64 1.76 3gqbD1 LEU 245 HD13 -0.32 -0.02 -0.14 -0.04 0.93 0.41 3gqbD1 LEU 245 HD23 -0.40 -0.02 -0.02 -0.04 0.89 0.41 3gqbD1 ALA 246 H -0.24 0.52 -0.44 -0.55 8.40 7.69 3gqbD1 ALA 246 HA -0.21 0.24 0.52 -0.75 4.34 4.14 3gqbD1 ALA 246 HB3 -0.70 -0.01 -0.04 -0.04 1.41 0.62 3gqbD1 PHE 247 H -0.20 0.88 0.02 -0.55 8.34 8.49 3gqbD1 PHE 247 HA -0.01 0.08 0.35 -0.75 4.62 4.28 3gqbD1 PHE 247 HB2 0.00 0.10 0.05 -0.04 3.15 3.27 3gqbD1 PHE 247 HB3 0.00 -0.05 0.11 -0.04 3.06 3.09 3gqbD1 PHE 247 HD2 -0.00 -0.00 -0.12 -0.04 7.28 7.12 3gqbD1 PHE 247 HE2 0.00 0.04 -0.12 -0.04 7.38 7.26 3gqbD1 PHE 247 HZ 0.01 0.20 -0.19 -0.04 7.32 7.29 3gqbD1 GLU 248 H -0.02 0.13 -0.36 -0.55 8.60 7.81 3gqbD1 GLU 248 HA 0.08 0.14 0.72 -0.75 4.29 4.47 3gqbD1 GLU 248 HB2 -0.11 0.11 -0.04 -0.04 2.09 2.02 3gqbD1 GLU 248 HB3 0.12 -0.08 0.10 -0.04 1.99 2.09 3gqbD1 GLU 248 HG2 0.12 0.22 -0.61 -0.04 2.34 2.02 3gqbD1 GLU 248 HG3 0.07 0.04 -0.21 -0.04 2.34 2.21 3gqbD1 HIS 249 H 0.05 0.05 -0.12 -0.55 8.41 7.85 3gqbD1 HIS 249 HA -0.05 0.13 0.84 -0.75 4.63 4.80 3gqbD1 HIS 249 HB2 -0.05 0.16 0.15 -0.04 3.26 3.48 3gqbD1 HIS 249 HB3 0.16 -0.04 0.17 -0.04 3.20 3.44 3gqbD1 HIS 249 HD2 -0.29 -0.15 -0.86 -0.04 6.97 5.62 3gqbD1 HIS 249 HE1 0.05 -0.13 -0.02 -0.04 7.75 7.61 3gqbD1 ASP 250 H 0.00 0.16 0.13 -0.55 8.40 8.15 3gqbD1 ASP 250 HA -0.09 -0.02 0.40 -0.75 4.63 4.16 3gqbD1 ASP 250 HB2 -0.12 0.15 -0.01 -0.04 2.71 2.70 3gqbD1 ASP 250 HB3 -0.09 0.02 0.13 -0.04 2.70 2.71 3gqbD1 TYR 251 H 0.12 0.34 -0.26 -0.55 8.29 7.94 3gqbD1 TYR 251 HA -0.10 0.24 0.63 -0.75 4.56 4.57 3gqbD1 TYR 251 HB2 -0.15 -0.03 -0.37 -0.04 3.06 2.46 3gqbD1 TYR 251 HB3 -0.14 -0.01 -0.33 -0.04 2.98 2.45 3gqbD1 TYR 251 HD2 -0.04 0.05 -0.22 -0.04 7.15 6.90 3gqbD1 TYR 251 HE2 0.04 -0.03 -0.06 -0.04 6.85 6.75 3gqbD1 HIS 252 H 0.05 0.64 0.27 -0.55 8.41 8.81 3gqbD1 HIS 252 HA -0.02 0.04 0.87 -0.75 4.63 4.77 3gqbD1 HIS 252 HB2 0.25 -0.00 0.15 -0.04 3.26 3.62 3gqbD1 HIS 252 HB3 0.16 -0.07 -0.02 -0.04 3.20 3.23 3gqbD1 HIS 252 HD2 0.06 0.02 -0.02 -0.04 6.97 6.99 3gqbD1 HIS 252 HE1 0.05 0.10 0.04 -0.04 7.75 7.90 3gqbD1 VAL 253 H -0.06 0.70 0.22 -0.55 8.24 8.54 3gqbD1 VAL 253 HA -0.31 0.37 1.05 -0.75 4.13 4.49 3gqbD1 VAL 253 HB -0.14 -0.05 0.13 -0.04 2.12 2.03 3gqbD1 VAL 253 HG13 -0.14 -0.02 -0.17 -0.04 0.97 0.60 3gqbD1 VAL 253 HG23 -0.15 0.04 -0.21 -0.04 0.95 0.59 3gqbD1 LEU 254 H -0.30 0.68 0.39 -0.55 8.37 8.59 3gqbD1 LEU 254 HA -0.00 0.15 0.90 -0.75 4.35 4.65 3gqbD1 LEU 254 HB2 0.17 -0.01 -0.11 -0.04 1.64 1.66 3gqbD1 LEU 254 HB3 -0.01 0.05 0.09 -0.04 1.64 1.73 3gqbD1 LEU 254 HG 0.11 -0.07 -0.32 -0.04 1.64 1.32 3gqbD1 LEU 254 HD13 0.07 0.01 -0.19 -0.04 0.93 0.78 3gqbD1 LEU 254 HD23 0.22 -0.00 -0.18 -0.04 0.89 0.88 3gqbD1 VAL 255 H -0.01 1.06 0.39 -0.55 8.24 9.14 3gqbD1 VAL 255 HA -0.01 0.30 1.11 -0.75 4.13 4.78 3gqbD1 VAL 255 HB -0.02 -0.05 0.09 -0.04 2.12 2.09 3gqbD1 VAL 255 HG13 -0.06 0.00 -0.17 -0.04 0.97 0.70 3gqbD1 VAL 255 HG23 -0.05 0.01 -0.12 -0.04 0.95 0.74 3gqbD1 ILE 256 H -0.01 0.62 0.26 -0.55 8.25 8.57 3gqbD1 ILE 256 HA -0.02 0.24 0.94 -0.75 4.18 4.59 3gqbD1 ILE 256 HB 0.04 -0.08 0.07 -0.04 1.89 1.88 3gqbD1 ILE 256 HG12 0.09 0.04 -0.22 -0.04 1.49 1.36 3gqbD1 ILE 256 HG13 0.12 0.03 -0.43 -0.04 1.21 0.89 3gqbD1 ILE 256 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 3gqbD1 ILE 256 HD13 0.25 0.00 -0.15 -0.04 0.88 0.95 3gqbD1 LEU 257 H -0.07 0.53 0.11 -0.55 8.37 8.40 3gqbD1 LEU 257 HA -0.22 0.38 1.04 -0.75 4.35 4.80 3gqbD1 LEU 257 HB2 -0.02 -0.15 0.16 -0.04 1.64 1.58 3gqbD1 LEU 257 HB3 -0.09 -0.01 -0.01 -0.04 1.64 1.48 3gqbD1 LEU 257 HG -0.06 -0.06 -0.50 -0.04 1.64 0.98 3gqbD1 LEU 257 HD13 0.01 0.01 -0.15 -0.04 0.93 0.76 3gqbD1 LEU 257 HD23 -0.12 0.03 -0.14 -0.04 0.89 0.63 3gqbD1 THR 258 H -0.29 0.78 0.31 -0.55 8.28 8.53 3gqbD1 THR 258 HA -0.02 0.05 0.97 -0.75 4.39 4.63 3gqbD1 THR 258 HB -0.02 0.05 -0.06 -0.04 4.32 4.26 3gqbD1 THR 258 HG23 -0.40 0.01 -0.04 -0.04 1.22 0.75 3gqbD1 ASP 259 H 0.03 0.35 0.25 -0.55 8.40 8.48 3gqbD1 ASP 259 HA 0.03 0.25 0.58 -0.75 4.63 4.73 3gqbD1 ASP 259 HB2 0.07 0.03 0.04 -0.04 2.71 2.80 3gqbD1 ASP 259 HB3 0.06 0.13 0.20 -0.04 2.70 3.05 3gqbD1 MET 260 H 0.04 0.91 0.42 -0.55 8.47 9.29 3gqbD1 MET 260 HA 0.10 0.07 0.20 -0.75 4.52 4.14 3gqbD1 MET 260 HB2 0.08 0.02 0.01 -0.04 2.15 2.21 3gqbD1 MET 260 HB3 0.10 0.03 0.02 -0.04 2.03 2.15 3gqbD1 MET 260 HG2 0.04 0.02 0.05 -0.04 2.63 2.70 3gqbD1 MET 260 HG3 0.14 0.03 0.02 -0.04 2.56 2.71 3gqbD1 MET 260 HE3 -0.12 -0.02 -0.17 -0.04 2.10 1.75 3gqbD1 THR 261 H 0.04 0.02 -0.17 -0.55 8.28 7.62 3gqbD1 THR 261 HA 0.02 0.09 0.56 -0.75 4.39 4.31 3gqbD1 THR 261 HB 0.01 -0.06 0.09 -0.04 4.32 4.33 3gqbD1 THR 261 HG23 -0.02 0.02 0.01 -0.04 1.22 1.19 3gqbD1 ASN 262 H 0.06 0.15 -0.09 -0.55 8.53 8.10 3gqbD1 ASN 262 HA 0.05 0.04 0.43 -0.75 4.76 4.53 3gqbD1 ASN 262 HB2 0.06 0.19 0.14 -0.04 2.88 3.23 3gqbD1 ASN 262 HB3 0.05 -0.04 -0.08 -0.04 2.79 2.67 3gqbD1 ASN 262 HD21 0.06 -0.11 0.07 -0.04 7.03 7.00 3gqbD1 ASN 262 HD22 0.06 0.34 0.22 -0.04 7.74 8.32 3gqbD1 TYR 263 H 0.16 0.29 -0.18 -0.55 8.29 8.01 3gqbD1 TYR 263 HA -0.00 0.05 0.36 -0.75 4.56 4.22 3gqbD1 TYR 263 HB2 -0.02 -0.01 -0.02 -0.04 3.06 2.97 3gqbD1 TYR 263 HB3 -0.01 0.11 0.13 -0.04 2.98 3.16 3gqbD1 TYR 263 HD2 -0.04 0.05 -0.19 -0.04 7.15 6.93 3gqbD1 TYR 263 HE2 -0.06 0.09 -0.05 -0.04 6.85 6.79 3gqbD1 SER 264 H 0.16 0.63 -0.04 -0.55 8.46 8.67 3gqbD1 SER 264 HA -0.00 0.03 0.39 -0.75 4.49 4.15 3gqbD1 SER 264 HB2 0.01 0.03 0.19 -0.04 3.95 4.14 3gqbD1 SER 264 HB3 -0.08 -0.05 0.04 -0.04 3.93 3.80 3gqbD1 GLU 265 H 0.10 0.78 -0.08 -0.55 8.60 8.85 3gqbD1 GLU 265 HA 0.20 -0.00 0.43 -0.75 4.29 4.17 3gqbD1 GLU 265 HB2 0.06 0.08 0.19 -0.04 2.09 2.39 3gqbD1 GLU 265 HB3 0.04 -0.03 0.01 -0.04 1.99 1.97 3gqbD1 GLU 265 HG2 0.18 -0.02 0.07 -0.04 2.34 2.53 3gqbD1 GLU 265 HG3 0.13 0.03 0.01 -0.04 2.34 2.48 3gqbD1 ALA 266 H -0.06 0.49 -0.37 -0.55 8.40 7.91 3gqbD1 ALA 266 HA -0.05 0.01 0.71 -0.75 4.34 4.26 3gqbD1 ALA 266 HB3 -0.13 0.03 0.07 -0.04 1.41 1.35 3gqbD1 LEU 267 H -0.25 0.52 -0.02 -0.55 8.37 8.06 3gqbD1 LEU 267 HA -0.16 0.02 0.26 -0.75 4.35 3.72 3gqbD1 LEU 267 HB2 -0.43 0.05 0.08 -0.04 1.64 1.30 3gqbD1 LEU 267 HB3 -0.07 0.09 0.16 -0.04 1.64 1.78 3gqbD1 LEU 267 HG 0.01 -0.03 -0.18 -0.04 1.64 1.40 3gqbD1 LEU 267 HD13 0.07 0.01 -0.04 -0.04 0.93 0.93 3gqbD1 LEU 267 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.80 3gqbD1 ARG 268 H 0.01 0.42 -0.24 -0.55 8.46 8.10 3gqbD1 ARG 268 HA -0.03 0.03 0.40 -0.75 4.34 3.99 3gqbD1 ARG 268 HB2 -0.10 -0.04 0.13 -0.04 1.90 1.85 3gqbD1 ARG 268 HB3 0.05 0.10 0.16 -0.04 1.80 2.07 3gqbD1 ARG 268 HG2 -0.13 0.09 0.12 -0.04 1.67 1.71 3gqbD1 ARG 268 HG3 -0.10 -0.01 -0.32 -0.04 1.67 1.20 3gqbD1 ARG 268 HD2 -0.19 -0.05 0.02 -0.04 3.22 2.95 3gqbD1 ARG 268 HD3 -0.29 0.08 0.10 -0.04 3.22 3.07 3gqbD1 GLU 269 H -0.04 0.38 -0.09 -0.55 8.60 8.30 3gqbD1 GLU 269 HA -0.03 0.00 0.46 -0.75 4.29 3.97 3gqbD1 GLU 269 HB2 -0.03 0.27 0.31 -0.04 2.09 2.60 3gqbD1 GLU 269 HB3 -0.02 -0.00 0.08 -0.04 1.99 2.01 3gqbD1 GLU 269 HG2 -0.01 -0.05 0.07 -0.04 2.34 2.31 3gqbD1 GLU 269 HG3 -0.03 0.02 0.12 -0.04 2.34 2.41 3gqbD1 ILE 270 H -0.02 0.61 -0.16 -0.55 8.25 8.13 3gqbD1 ILE 270 HA 0.02 0.00 0.36 -0.75 4.18 3.81 3gqbD1 ILE 270 HB 0.01 0.22 -0.05 -0.04 1.89 2.03 3gqbD1 ILE 270 HG12 -0.04 0.46 0.07 -0.04 1.49 1.94 3gqbD1 ILE 270 HG13 -0.05 -0.06 -0.11 -0.04 1.21 0.95 3gqbD1 ILE 270 HG23 0.03 -0.01 0.03 -0.04 0.93 0.94 3gqbD1 ILE 270 HD13 -0.01 -0.05 -0.08 -0.04 0.88 0.70 3gqbD1 GLY 271 H 0.00 0.44 -1.08 -0.55 8.43 7.25 3gqbD1 GLY 271 HA2 0.06 0.06 0.80 -0.51 4.01 4.42 3gqbD1 GLY 271 HA3 0.03 0.04 0.30 -0.51 4.01 3.88 3gqbD1 ALA 272 H -0.01 0.44 0.27 -0.55 8.40 8.55 3gqbD1 ALA 272 HA -0.00 0.13 0.53 -0.75 4.34 4.25 3gqbD1 ALA 272 HB3 -0.02 0.00 0.12 -0.04 1.41 1.47 3gqbD1 ALA 273 H 0.02 0.32 -0.45 -0.55 8.40 7.74 3gqbD1 ALA 273 HA 0.03 0.16 0.79 -0.75 4.34 4.56 3gqbD1 ALA 273 HB3 0.03 -0.01 0.05 -0.04 1.41 1.43 3gqbD1 ARG 274 H 0.04 0.26 -0.36 -0.55 8.46 7.85 3gqbD1 ARG 274 HA 0.07 0.15 0.70 -0.75 4.34 4.50 3gqbD1 ARG 274 HB2 0.06 0.12 -0.01 -0.04 1.90 2.03 3gqbD1 ARG 274 HB3 0.06 -0.01 0.18 -0.04 1.80 1.99 3gqbD1 ARG 274 HG2 0.06 -0.06 0.08 -0.04 1.67 1.71 3gqbD1 ARG 274 HG3 0.06 -0.03 0.18 -0.04 1.67 1.83 3gqbD1 ARG 274 HD2 0.05 -0.04 0.04 -0.04 3.22 3.22 3gqbD1 ARG 274 HD3 0.05 0.09 0.05 -0.04 3.22 3.37 3gqbD1 GLU 275 H 0.04 0.11 -0.17 -0.55 8.60 8.04 3gqbD1 GLU 275 HA 0.04 0.03 0.23 -0.75 4.29 3.83 3gqbD1 GLU 275 HB2 0.04 -0.08 0.06 -0.04 2.09 2.07 3gqbD1 GLU 275 HB3 0.06 -0.04 -0.32 -0.04 1.99 1.64 3gqbD1 GLU 275 HG2 0.05 -0.10 0.10 -0.04 2.34 2.34 3gqbD1 GLU 275 HG3 0.05 0.33 0.42 -0.04 2.34 3.10 3gqbD1 GLU 276 H 0.05 0.18 -0.16 -0.55 8.60 8.12 3gqbD1 GLU 276 HA 0.05 -0.05 0.07 -0.75 4.29 3.60 3gqbD1 GLU 276 HB2 0.07 -0.03 0.03 -0.04 2.09 2.11 3gqbD1 GLU 276 HB3 0.09 -0.03 -0.08 -0.04 1.99 1.92 3gqbD1 GLU 276 HG2 0.09 -0.01 -0.01 -0.04 2.34 2.37 3gqbD1 GLU 276 HG3 0.08 0.09 -0.08 -0.04 2.34 2.39 3gqbD1 ILE 277 H 0.03 0.06 0.09 -0.55 8.25 7.88 3gqbD1 ILE 277 HA 0.00 0.16 0.62 -0.75 4.18 4.22 3gqbD1 ILE 277 HB 0.01 0.06 -0.01 -0.04 1.89 1.90 3gqbD1 ILE 277 HG12 0.03 -0.10 0.18 -0.04 1.49 1.55 3gqbD1 ILE 277 HG13 0.02 -0.02 0.07 -0.04 1.21 1.23 3gqbD1 ILE 277 HG23 0.01 0.01 0.05 -0.04 0.93 0.96 3gqbD1 ILE 277 HD13 0.02 0.01 0.03 -0.04 0.88 0.89 3gqbD1 PRO 278 HA -0.03 -0.09 0.09 -0.51 4.44 3.90 3gqbD1 PRO 278 HB2 -0.04 0.02 -0.07 -0.04 2.28 2.15 3gqbD1 PRO 278 HB3 -0.06 0.04 -0.26 -0.04 2.02 1.70 3gqbD1 PRO 278 HG2 -0.04 0.00 0.06 -0.04 2.03 2.01 3gqbD1 PRO 278 HG3 -0.04 0.09 0.04 -0.04 2.03 2.07 3gqbD1 PRO 278 HD2 -0.01 0.05 0.17 -0.04 3.68 3.85 3gqbD1 PRO 278 HD3 -0.01 0.23 0.33 -0.04 3.65 4.16 3gqbD1 GLY 279 H -0.02 0.65 0.17 -0.55 8.43 8.68 3gqbD1 GLY 279 HA2 -0.01 0.13 0.70 -0.51 4.01 4.32 3gqbD1 GLY 279 HA3 -0.02 -0.05 0.39 -0.51 4.01 3.83 3gqbD1 ARG 280 H -0.01 0.10 0.13 -0.55 8.46 8.13 3gqbD1 ARG 280 HA -0.01 0.05 0.29 -0.75 4.34 3.91 3gqbD1 ARG 280 HB2 -0.03 0.04 0.15 -0.04 1.90 2.02 3gqbD1 ARG 280 HB3 -0.03 -0.00 0.05 -0.04 1.80 1.78 3gqbD1 ARG 280 HG2 -0.04 0.01 -0.05 -0.04 1.67 1.55 3gqbD1 ARG 280 HG3 -0.02 -0.02 0.10 -0.04 1.67 1.69 3gqbD1 ARG 280 HD2 -0.02 0.02 0.01 -0.04 3.22 3.19 3gqbD1 ARG 280 HD3 -0.03 0.01 0.02 -0.04 3.22 3.17 3gqbD1 ARG 281 H -0.02 0.12 0.16 -0.55 8.46 8.17 3gqbD1 ARG 281 HA -0.00 0.03 0.32 -0.75 4.34 3.94 3gqbD1 ARG 281 HB2 -0.12 0.01 0.07 -0.04 1.90 1.82 3gqbD1 ARG 281 HB3 -0.01 0.01 0.22 -0.04 1.80 1.97 3gqbD1 ARG 281 HG2 -0.02 0.01 0.11 -0.04 1.67 1.72 3gqbD1 ARG 281 HG3 -0.08 0.01 -0.01 -0.04 1.67 1.55 3gqbD1 ARG 281 HD2 -0.06 -0.05 0.06 -0.04 3.22 3.14 3gqbD1 ARG 281 HD3 0.01 0.02 0.04 -0.04 3.22 3.24 3gqbD1 GLY 282 H 0.00 0.45 -0.54 -0.55 8.43 7.79 3gqbD1 GLY 282 HA2 -0.04 0.06 0.18 -0.51 4.01 3.70 3gqbD1 GLY 282 HA3 -0.07 -0.03 0.21 -0.51 4.01 3.61 3gqbD1 TYR 283 H 0.13 0.41 -0.18 -0.55 8.29 8.10 3gqbD1 TYR 283 HA -0.05 0.18 0.67 -0.75 4.56 4.60 3gqbD1 TYR 283 HB2 -0.06 -0.01 -0.08 -0.04 3.06 2.87 3gqbD1 TYR 283 HB3 -0.06 0.01 0.03 -0.04 2.98 2.92 3gqbD1 TYR 283 HD2 -0.04 0.08 -0.15 -0.04 7.15 6.99 3gqbD1 TYR 283 HE2 0.12 -0.02 -0.14 -0.04 6.85 6.77 3gqbD1 PRO 284 HA -0.16 0.08 0.23 -0.51 4.44 4.09 3gqbD1 PRO 284 HB2 -0.77 -0.09 -0.10 -0.04 2.28 1.28 3gqbD1 PRO 284 HB3 -0.56 0.12 -0.04 -0.04 2.02 1.50 3gqbD1 PRO 284 HG2 -0.13 0.06 -0.16 -0.04 2.03 1.76 3gqbD1 PRO 284 HG3 -0.09 0.13 -0.09 -0.04 2.03 1.94 3gqbD1 PRO 284 HD2 0.08 0.08 0.05 -0.04 3.68 3.85 3gqbD1 PRO 284 HD3 0.11 0.14 0.18 -0.04 3.65 4.04 3gqbD1 GLY 285 H -0.11 0.28 0.15 -0.55 8.43 8.21 3gqbD1 GLY 285 HA2 -0.04 0.01 0.41 -0.51 4.01 3.88 3gqbD1 GLY 285 HA3 -0.00 0.11 0.36 -0.51 4.01 3.97 3gqbD1 TYR 286 H -0.63 0.09 -0.47 -0.55 8.29 6.73 3gqbD1 TYR 286 HA 0.06 0.19 0.82 -0.75 4.56 4.88 3gqbD1 TYR 286 HB2 0.04 -0.03 0.17 -0.04 3.06 3.21 3gqbD1 TYR 286 HB3 0.04 0.06 0.02 -0.04 2.98 3.05 3gqbD1 TYR 286 HD2 0.03 -0.06 -0.09 -0.04 7.15 6.99 3gqbD1 TYR 286 HE2 0.02 0.04 -0.08 -0.04 6.85 6.79 3gqbD1 MET 287 H -0.10 0.52 -0.27 -0.55 8.47 8.08 3gqbD1 MET 287 HA -0.01 0.06 0.34 -0.75 4.52 4.15 3gqbD1 MET 287 HB2 -0.09 0.10 0.04 -0.04 2.15 2.16 3gqbD1 MET 287 HB3 -0.02 0.00 -0.03 -0.04 2.03 1.95 3gqbD1 MET 287 HG2 0.01 0.00 -0.15 -0.04 2.63 2.46 3gqbD1 MET 287 HG3 0.03 -0.01 0.03 -0.04 2.56 2.56 3gqbD1 MET 287 HE3 -0.26 0.01 -0.20 -0.04 2.10 1.61 3gqbD1 TYR 288 H 0.16 0.14 -0.19 -0.55 8.29 7.85 3gqbD1 TYR 288 HA 0.03 0.09 0.36 -0.75 4.56 4.29 3gqbD1 TYR 288 HB2 -0.01 0.01 0.05 -0.04 3.06 3.07 3gqbD1 TYR 288 HB3 0.00 -0.02 0.07 -0.04 2.98 2.98 3gqbD1 TYR 288 HD2 0.03 -0.04 -0.10 -0.04 7.15 7.00 3gqbD1 TYR 288 HE2 0.06 0.07 -0.11 -0.04 6.85 6.83 3gqbD1 THR 289 H 0.22 0.05 -0.29 -0.55 8.28 7.70 3gqbD1 THR 289 HA -0.08 0.09 0.32 -0.75 4.39 3.97 3gqbD1 THR 289 HB 0.17 0.03 0.11 -0.04 4.32 4.59 3gqbD1 THR 289 HG23 0.04 0.02 -0.12 -0.04 1.22 1.11 3gqbD1 ASP 290 H 0.17 0.54 -0.09 -0.55 8.40 8.48 3gqbD1 ASP 290 HA 0.05 0.06 0.35 -0.75 4.63 4.33 3gqbD1 ASP 290 HB2 0.33 -0.00 0.06 -0.04 2.71 3.05 3gqbD1 ASP 290 HB3 0.15 -0.01 0.12 -0.04 2.70 2.93 3gqbD1 LEU 291 H -0.04 0.60 -0.13 -0.55 8.37 8.26 3gqbD1 LEU 291 HA -0.41 -0.02 0.33 -0.75 4.35 3.50 3gqbD1 LEU 291 HB2 -0.12 0.11 0.06 -0.04 1.64 1.65 3gqbD1 LEU 291 HB3 -0.55 -0.05 -0.00 -0.04 1.64 0.99 3gqbD1 LEU 291 HG -0.00 0.06 0.04 -0.04 1.64 1.70 3gqbD1 LEU 291 HD13 0.08 -0.03 -0.11 -0.04 0.93 0.83 3gqbD1 LEU 291 HD23 -0.16 -0.02 -0.04 -0.04 0.89 0.62 3gqbD1 ALA 292 H -0.25 0.67 -0.17 -0.55 8.40 8.10 3gqbD1 ALA 292 HA -0.11 -0.04 0.42 -0.75 4.34 3.85 3gqbD1 ALA 292 HB3 -0.30 0.03 0.11 -0.04 1.41 1.21 3gqbD1 THR 293 H -0.10 0.62 -0.15 -0.55 8.28 8.10 3gqbD1 THR 293 HA -0.06 -0.00 0.21 -0.75 4.39 3.78 3gqbD1 THR 293 HB -0.04 0.02 0.07 -0.04 4.32 4.33 3gqbD1 THR 293 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.13 3gqbD1 ILE 294 H -0.23 0.37 -0.60 -0.55 8.25 7.24 3gqbD1 ILE 294 HA -0.14 0.20 0.89 -0.75 4.18 4.37 3gqbD1 ILE 294 HB -0.57 0.00 0.15 -0.04 1.89 1.43 3gqbD1 ILE 294 HG12 -0.24 0.01 -0.12 -0.04 1.49 1.09 3gqbD1 ILE 294 HG13 -0.21 0.07 -0.21 -0.04 1.21 0.82 3gqbD1 ILE 294 HG23 -0.26 -0.02 -0.25 -0.04 0.93 0.36 3gqbD1 ILE 294 HD13 -0.64 -0.04 -0.10 -0.04 0.88 0.05 3gqbD1 TYR 295 H -0.32 0.59 0.17 -0.55 8.29 8.19 3gqbD1 TYR 295 HA -0.06 -0.00 0.26 -0.75 4.56 4.01 3gqbD1 TYR 295 HB2 -0.06 0.05 0.02 -0.04 3.06 3.03 3gqbD1 TYR 295 HB3 -0.03 -0.00 -0.07 -0.04 2.98 2.84 3gqbD1 TYR 295 HD2 -0.06 0.04 -0.11 -0.04 7.15 6.99 3gqbD1 TYR 295 HE2 -0.04 -0.08 -0.03 -0.04 6.85 6.66 3gqbD1 GLU 296 H 0.03 0.57 -0.13 -0.55 8.60 8.53 3gqbD1 GLU 296 HA 0.05 0.06 0.39 -0.75 4.29 4.03 3gqbD1 GLU 296 HB2 -0.01 0.26 0.02 -0.04 2.09 2.32 3gqbD1 GLU 296 HB3 0.01 -0.08 0.05 -0.04 1.99 1.94 3gqbD1 GLU 296 HG2 0.02 -0.05 0.07 -0.04 2.34 2.33 3gqbD1 GLU 296 HG3 -0.00 -0.09 0.01 -0.04 2.34 2.22 3gqbD1 ARG 297 H 0.02 0.35 -0.74 -0.55 8.46 7.53 3gqbD1 ARG 297 HA 0.04 0.04 0.55 -0.75 4.34 4.21 3gqbD1 ARG 297 HB2 -0.01 0.18 0.11 -0.04 1.90 2.14 3gqbD1 ARG 297 HB3 0.01 -0.09 0.12 -0.04 1.80 1.80 3gqbD1 ARG 297 HG2 -0.00 -0.06 -0.07 -0.04 1.67 1.50 3gqbD1 ARG 297 HG3 -0.02 0.05 -0.14 -0.04 1.67 1.52 3gqbD1 ARG 297 HD2 -0.04 0.15 0.01 -0.04 3.22 3.29 3gqbD1 ARG 297 HD3 -0.06 -0.05 0.05 -0.04 3.22 3.12 3gqbD1 ALA 298 H 0.07 0.65 -0.26 -0.55 8.40 8.31 3gqbD1 ALA 298 HA 0.09 -0.02 0.54 -0.75 4.34 4.18 3gqbD1 ALA 298 HB3 0.05 0.03 -0.22 -0.04 1.41 1.22 3gqbD1 GLY 299 H 0.13 0.31 0.40 -0.55 8.43 8.72 3gqbD1 GLY 299 HA2 0.10 0.19 0.54 -0.51 4.01 4.32 3gqbD1 GLY 299 HA3 0.10 0.17 1.04 -0.51 4.01 4.81 3gqbD1 VAL 300 H 0.10 0.28 0.31 -0.55 8.24 8.38 3gqbD1 VAL 300 HA 0.30 0.19 0.94 -0.75 4.13 4.81 3gqbD1 VAL 300 HB 0.13 0.06 0.02 -0.04 2.12 2.28 3gqbD1 VAL 300 HG13 0.15 0.01 -0.15 -0.04 0.97 0.94 3gqbD1 VAL 300 HG23 0.08 0.01 0.01 -0.04 0.95 1.01 3gqbD1 VAL 301 H 0.13 0.32 0.17 -0.55 8.24 8.31 3gqbD1 VAL 301 HA -0.05 0.20 0.85 -0.75 4.13 4.38 3gqbD1 VAL 301 HB -0.16 -0.05 -0.02 -0.04 2.12 1.85 3gqbD1 VAL 301 HG13 -0.14 0.14 -0.01 -0.04 0.97 0.92 3gqbD1 VAL 301 HG23 -0.50 -0.02 -0.27 -0.04 0.95 0.11 3gqbD1 GLU 302 H -0.02 0.48 0.14 -0.55 8.60 8.65 3gqbD1 GLU 302 HA 0.02 -0.00 0.53 -0.75 4.29 4.08 3gqbD1 GLU 302 HB2 -0.01 0.02 0.16 -0.04 2.09 2.22 3gqbD1 GLU 302 HB3 0.00 -0.09 0.04 -0.04 1.99 1.91 3gqbD1 GLU 302 HG2 0.01 -0.11 0.07 -0.04 2.34 2.27 3gqbD1 GLU 302 HG3 0.00 0.28 0.07 -0.04 2.34 2.65 3gqbD1 GLY 303 H 0.02 0.12 0.19 -0.55 8.43 8.22 3gqbD1 GLY 303 HA2 0.02 -0.05 0.33 -0.51 4.01 3.79 3gqbD1 GLY 303 HA3 0.01 0.10 0.53 -0.51 4.01 4.14 3gqbD1 LYS 304 H 0.04 0.37 -0.13 -0.55 8.42 8.15 3gqbD1 LYS 304 HA 0.05 0.09 0.90 -0.75 4.32 4.61 3gqbD1 LYS 304 HB2 0.12 0.09 -0.00 -0.04 1.87 2.04 3gqbD1 LYS 304 HB3 0.19 -0.06 -0.03 -0.04 1.79 1.85 3gqbD1 LYS 304 HG2 0.03 0.02 -0.51 -0.04 1.46 0.95 3gqbD1 LYS 304 HG3 0.05 -0.01 -0.12 -0.04 1.46 1.34 3gqbD1 LYS 304 HD2 0.13 0.10 -0.02 -0.04 1.69 1.86 3gqbD1 LYS 304 HD3 0.07 -0.07 0.06 -0.04 1.68 1.70 3gqbD1 LYS 304 HE2 0.04 -0.03 0.01 -0.04 2.99 2.97 3gqbD1 LYS 304 HE3 0.03 0.09 -0.02 -0.04 2.99 3.04 3gqbD1 LYS 305 H 0.02 0.12 0.14 -0.55 8.42 8.15 3gqbD1 LYS 305 HA 0.06 0.05 0.51 -0.75 4.32 4.19 3gqbD1 LYS 305 HB2 -0.00 -0.08 0.18 -0.04 1.87 1.93 3gqbD1 LYS 305 HB3 -0.00 0.28 0.11 -0.04 1.79 2.14 3gqbD1 LYS 305 HG2 0.03 -0.07 0.01 -0.04 1.46 1.39 3gqbD1 LYS 305 HG3 0.02 -0.08 0.06 -0.04 1.46 1.43 3gqbD1 LYS 305 HD2 0.09 0.04 0.11 -0.04 1.69 1.89 3gqbD1 LYS 305 HD3 0.05 -0.10 0.04 -0.04 1.68 1.63 3gqbD1 LYS 305 HE2 0.06 -0.14 -0.02 -0.04 2.99 2.85 3gqbD1 LYS 305 HE3 0.07 0.34 0.07 -0.04 2.99 3.43 3gqbD1 GLY 306 H -0.00 -0.09 -0.24 -0.55 8.43 7.56 3gqbD1 GLY 306 HA2 -0.68 0.18 0.23 -0.51 4.01 3.23 3gqbD1 GLY 306 HA3 -0.23 0.09 0.17 -0.51 4.01 3.53 3gqbD1 SER 307 H -0.25 0.61 0.39 -0.55 8.46 8.67 3gqbD1 SER 307 HA -0.00 0.20 0.79 -0.75 4.49 4.72 3gqbD1 SER 307 HB2 0.14 -0.01 -0.12 -0.04 3.95 3.92 3gqbD1 SER 307 HB3 0.25 0.13 -0.45 -0.04 3.93 3.82 3gqbD1 VAL 308 H 0.03 0.53 0.31 -0.55 8.24 8.56 3gqbD1 VAL 308 HA -0.09 0.21 1.04 -0.75 4.13 4.54 3gqbD1 VAL 308 HB 0.02 -0.07 0.16 -0.04 2.12 2.20 3gqbD1 VAL 308 HG13 -0.02 0.03 -0.14 -0.04 0.97 0.80 3gqbD1 VAL 308 HG23 -0.29 -0.02 -0.25 -0.04 0.95 0.35 3gqbD1 THR 309 H -0.01 0.56 0.27 -0.55 8.28 8.55 3gqbD1 THR 309 HA 0.03 0.26 0.92 -0.75 4.39 4.84 3gqbD1 THR 309 HB 0.05 -0.01 0.15 -0.04 4.32 4.46 3gqbD1 THR 309 HG23 0.03 0.00 -0.05 -0.04 1.22 1.16 3gqbD1 GLN 310 H 0.01 0.65 0.37 -0.55 8.47 8.96 3gqbD1 GLN 310 HA 0.00 0.25 1.21 -0.75 4.36 5.07 3gqbD1 GLN 310 HB2 0.01 -0.00 0.16 -0.04 2.15 2.27 3gqbD1 GLN 310 HB3 0.01 -0.10 -0.09 -0.04 2.02 1.80 3gqbD1 GLN 310 HG2 0.00 -0.04 -0.15 -0.04 2.40 2.17 3gqbD1 GLN 310 HG3 0.02 0.01 -0.33 -0.04 2.39 2.05 3gqbD1 GLN 310 HE21 0.04 0.20 -0.14 -0.04 6.97 7.03 3gqbD1 GLN 310 HE22 0.03 0.18 -0.39 -0.04 7.69 7.47 3gqbD1 ILE 311 H 0.00 1.13 0.37 -0.55 8.25 9.21 3gqbD1 ILE 311 HA -0.02 0.28 0.91 -0.75 4.18 4.59 3gqbD1 ILE 311 HB 0.03 -0.10 0.19 -0.04 1.89 1.97 3gqbD1 ILE 311 HG12 0.00 0.14 -0.03 -0.04 1.49 1.56 3gqbD1 ILE 311 HG13 0.02 -0.03 -0.33 -0.04 1.21 0.84 3gqbD1 ILE 311 HG23 0.01 0.05 0.01 -0.04 0.93 0.97 3gqbD1 ILE 311 HD13 0.04 -0.03 -0.10 -0.04 0.88 0.74 3gqbD1 PRO 312 HA 0.01 0.10 0.80 -0.51 4.44 4.84 3gqbD1 PRO 312 HB2 0.01 -0.03 -0.10 -0.04 2.28 2.12 3gqbD1 PRO 312 HB3 0.17 0.01 0.08 -0.04 2.02 2.24 3gqbD1 PRO 312 HG2 -0.41 0.06 -0.07 -0.04 2.03 1.57 3gqbD1 PRO 312 HG3 -0.06 0.10 -0.07 -0.04 2.03 1.96 3gqbD1 PRO 312 HD2 -0.09 0.04 -0.19 -0.04 3.68 3.40 3gqbD1 PRO 312 HD3 -0.06 0.24 -0.45 -0.04 3.65 3.34 3gqbD1 ILE 313 H 0.03 0.37 0.40 -0.55 8.25 8.50 3gqbD1 ILE 313 HA 0.08 0.31 0.97 -0.75 4.18 4.78 3gqbD1 ILE 313 HB 0.04 -0.12 0.19 -0.04 1.89 1.95 3gqbD1 ILE 313 HG12 0.04 0.14 -0.40 -0.04 1.49 1.24 3gqbD1 ILE 313 HG13 0.01 0.15 -0.32 -0.04 1.21 1.01 3gqbD1 ILE 313 HG23 0.08 -0.04 -0.08 -0.04 0.93 0.86 3gqbD1 ILE 313 HD13 0.08 -0.02 -0.12 -0.04 0.88 0.79 3gqbD1 LEU 314 H 0.09 0.63 0.27 -0.55 8.37 8.81 3gqbD1 LEU 314 HA 0.02 -0.13 0.95 -0.75 4.35 4.44 3gqbD1 LEU 314 HB2 -0.05 0.01 -0.15 -0.04 1.64 1.41 3gqbD1 LEU 314 HB3 0.03 0.02 -0.29 -0.04 1.64 1.35 3gqbD1 LEU 314 HG 0.04 0.16 0.09 -0.04 1.64 1.89 3gqbD1 LEU 314 HD13 -0.47 -0.01 -0.19 -0.04 0.93 0.21 3gqbD1 LEU 314 HD23 -0.00 0.04 -0.21 -0.04 0.89 0.67 3gqbD1 SER 315 H 0.00 0.06 0.06 -0.55 8.46 8.04 3gqbD1 SER 315 HA -0.01 0.12 0.45 -0.75 4.49 4.28 3gqbD1 SER 315 HB2 -0.02 0.05 -0.13 -0.04 3.95 3.81 3gqbD1 SER 315 HB3 0.00 0.01 -0.24 -0.04 3.93 3.66 3gqbD1 MET 316 H -0.06 0.48 0.12 -0.55 8.47 8.46 3gqbD1 MET 316 HA -0.17 0.12 0.50 -0.75 4.52 4.22 3gqbD1 MET 316 HB2 -0.06 -0.09 0.08 -0.04 2.15 2.05 3gqbD1 MET 316 HB3 -0.09 0.02 -0.10 -0.04 2.03 1.81 3gqbD1 MET 316 HG2 -0.27 0.01 -0.08 -0.04 2.63 2.24 3gqbD1 MET 316 HG3 -0.12 0.13 0.06 -0.04 2.56 2.59 3gqbD1 MET 316 HE3 0.07 0.05 -0.06 -0.04 2.10 2.12 3gqbD1 PRO 317 HA -0.10 0.07 0.36 -0.51 4.44 4.26 3gqbD1 PRO 317 HB2 -0.21 -0.03 0.13 -0.04 2.28 2.13 3gqbD1 PRO 317 HB3 -0.13 0.08 0.10 -0.04 2.02 2.04 3gqbD1 PRO 317 HG2 -1.65 0.04 0.12 -0.04 2.03 0.49 3gqbD1 PRO 317 HG3 -0.34 0.07 0.12 -0.04 2.03 1.84 3gqbD1 PRO 317 HD2 -0.48 0.08 0.23 -0.04 3.68 3.46 3gqbD1 PRO 317 HD3 -0.31 0.25 0.30 -0.04 3.65 3.84 3gqbD1 ASP 318 H -0.04 -0.03 -0.14 -0.55 8.40 7.64 3gqbD1 ASP 318 HA -0.01 0.26 0.73 -0.75 4.63 4.85 3gqbD1 ASP 318 HB2 0.02 -0.05 0.09 -0.04 2.71 2.72 3gqbD1 ASP 318 HB3 0.01 0.04 0.20 -0.04 2.70 2.92 3gqbD1 ASP 319 H -0.02 0.40 -0.13 -0.55 8.40 8.10 3gqbD1 ASP 319 HA -0.00 0.07 0.28 -0.75 4.63 4.22 3gqbD1 ASP 319 HB2 0.02 0.20 0.07 -0.04 2.71 2.95 3gqbD1 ASP 319 HB3 0.02 -0.02 0.25 -0.04 2.70 2.92 3gqbD1 ASP 320 H -0.01 -0.13 -0.47 -0.55 8.40 7.24 3gqbD1 ASP 320 HA 0.03 0.21 0.62 -0.75 4.63 4.74 3gqbD1 ASP 320 HB2 0.04 0.15 -0.05 -0.04 2.71 2.81 3gqbD1 ASP 320 HB3 0.07 -0.11 0.13 -0.04 2.70 2.75 3gqbD1 ARG 321 H 0.03 0.36 0.11 -0.55 8.46 8.41 3gqbD1 ARG 321 HA -0.03 0.04 0.27 -0.75 4.34 3.87 3gqbD1 ARG 321 HB2 0.06 0.03 0.09 -0.04 1.90 2.04 3gqbD1 ARG 321 HB3 0.06 0.05 -0.05 -0.04 1.80 1.82 3gqbD1 ARG 321 HG2 0.13 0.06 0.01 -0.04 1.67 1.83 3gqbD1 ARG 321 HG3 0.11 -0.05 -0.01 -0.04 1.67 1.67 3gqbD1 ARG 321 HD2 0.26 0.06 -0.04 -0.04 3.22 3.45 3gqbD1 ARG 321 HD3 0.13 -0.03 -0.02 -0.04 3.22 3.25 3gqbD1 THR 322 H 0.05 -0.05 -0.66 -0.55 8.28 7.07 3gqbD1 THR 322 HA 0.05 0.23 0.64 -0.75 4.39 4.56 3gqbD1 THR 322 HB 0.04 0.03 0.08 -0.04 4.32 4.42 3gqbD1 THR 322 HG23 0.04 0.00 -0.08 -0.04 1.22 1.14 3gqbD1 HIS 323 H 0.11 0.49 -0.22 -0.55 8.41 8.24 3gqbD1 HIS 323 HA 0.00 0.12 0.51 -0.75 4.63 4.51 3gqbD1 HIS 323 HB2 -0.02 -0.03 0.17 -0.04 3.26 3.35 3gqbD1 HIS 323 HB3 -0.06 -0.02 0.10 -0.04 3.20 3.17 3gqbD1 HIS 323 HD2 0.04 -0.00 0.07 -0.04 6.97 7.03 3gqbD1 HIS 323 HE1 -0.20 0.05 0.02 -0.04 7.75 7.58 3gqbD1 PRO 324 HA -0.07 0.09 0.34 -0.51 4.44 4.28 3gqbD1 PRO 324 HB2 -0.38 -0.01 -0.01 -0.04 2.28 1.84 3gqbD1 PRO 324 HB3 -0.13 0.03 -0.03 -0.04 2.02 1.85 3gqbD1 PRO 324 HG2 -0.20 0.18 -0.11 -0.04 2.03 1.86 3gqbD1 PRO 324 HG3 -0.15 0.00 -0.13 -0.04 2.03 1.72 3gqbD1 PRO 324 HD2 -1.42 0.08 0.19 -0.04 3.68 2.49 3gqbD1 PRO 324 HD3 -0.31 0.18 0.16 -0.04 3.65 3.63 3gqbD1 ILE 325 H 0.25 0.10 -0.26 -0.55 8.25 7.78 3gqbD1 ILE 325 HA -0.07 0.05 0.21 -0.75 4.18 3.62 3gqbD1 ILE 325 HB 0.03 0.00 0.06 -0.04 1.89 1.95 3gqbD1 ILE 325 HG12 -0.19 0.01 0.01 -0.04 1.49 1.28 3gqbD1 ILE 325 HG13 -0.38 -0.02 0.01 -0.04 1.21 0.79 3gqbD1 ILE 325 HG23 -0.05 0.00 -0.25 -0.04 0.93 0.59 3gqbD1 ILE 325 HD13 -0.11 -0.01 0.05 -0.04 0.88 0.77 3gqbD1 PRO 326 HA -0.26 0.05 0.36 -0.51 4.44 4.08 3gqbD1 PRO 326 HB2 -0.31 0.17 -0.10 -0.04 2.28 2.00 3gqbD1 PRO 326 HB3 -0.56 -0.05 -0.01 -0.04 2.02 1.36 3gqbD1 PRO 326 HG2 -0.02 0.21 -0.09 -0.04 2.03 2.09 3gqbD1 PRO 326 HG3 -0.11 -0.05 -0.03 -0.04 2.03 1.80 3gqbD1 PRO 326 HD2 0.16 -0.09 -0.21 -0.04 3.68 3.50 3gqbD1 PRO 326 HD3 -0.09 0.04 0.00 -0.04 3.65 3.56 3gqbD1 ASP 327 H 0.02 0.51 -0.38 -0.55 8.40 8.00 3gqbD1 ASP 327 HA 0.10 0.11 0.38 -0.75 4.63 4.47 3gqbD1 ASP 327 HB2 0.06 0.01 -0.14 -0.04 2.71 2.60 3gqbD1 ASP 327 HB3 0.06 -0.05 -0.06 -0.04 2.70 2.61 3gqbD1 LEU 328 H 0.10 0.67 -0.03 -0.55 8.37 8.56 3gqbD1 LEU 328 HA 0.31 0.04 0.48 -0.75 4.35 4.44 3gqbD1 LEU 328 HB2 0.11 0.10 0.05 -0.04 1.64 1.85 3gqbD1 LEU 328 HB3 0.23 -0.05 -0.06 -0.04 1.64 1.72 3gqbD1 LEU 328 HG 0.04 0.12 0.08 -0.04 1.64 1.84 3gqbD1 LEU 328 HD13 0.04 -0.05 -0.11 -0.04 0.93 0.77 3gqbD1 LEU 328 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.84 3gqbD1 THR 329 H 0.13 0.53 -0.05 -0.55 8.28 8.34 3gqbD1 THR 329 HA 0.32 0.01 0.49 -0.75 4.39 4.45 3gqbD1 THR 329 HB 0.06 0.03 0.08 -0.04 4.32 4.44 3gqbD1 THR 329 HG23 -0.08 -0.01 -0.13 -0.04 1.22 0.96 3gqbD1 GLY 330 H 0.16 0.43 -0.49 -0.55 8.43 7.98 3gqbD1 GLY 330 HA2 0.15 0.04 0.39 -0.51 4.01 4.08 3gqbD1 GLY 330 HA3 0.12 0.07 0.31 -0.51 4.01 3.99 3gqbD1 TYR 331 H 0.33 0.27 -0.11 -0.55 8.29 8.22 3gqbD1 TYR 331 HA 0.09 0.06 0.51 -0.75 4.56 4.47 3gqbD1 TYR 331 HB2 0.21 0.02 0.14 -0.04 3.06 3.39 3gqbD1 TYR 331 HB3 0.22 -0.05 0.06 -0.04 2.98 3.17 3gqbD1 TYR 331 HD2 0.06 0.14 0.02 -0.04 7.15 7.33 3gqbD1 TYR 331 HE2 0.01 -0.05 -0.03 -0.04 6.85 6.75 3gqbD1 ILE 332 H 0.18 0.26 -0.48 -0.55 8.25 7.66 3gqbD1 ILE 332 HA 0.15 0.13 0.92 -0.75 4.18 4.63 3gqbD1 ILE 332 HB 0.21 0.03 0.09 -0.04 1.89 2.18 3gqbD1 ILE 332 HG12 -0.18 -0.03 -0.08 -0.04 1.49 1.17 3gqbD1 ILE 332 HG13 0.23 0.02 -0.20 -0.04 1.21 1.22 3gqbD1 ILE 332 HG23 0.11 -0.02 -0.11 -0.04 0.93 0.87 3gqbD1 ILE 332 HD13 -0.11 -0.04 -0.12 -0.04 0.88 0.57 3gqbD1 THR 333 H 0.01 0.51 0.19 -0.55 8.28 8.43 3gqbD1 THR 333 HA -0.07 0.08 0.49 -0.75 4.39 4.14 3gqbD1 THR 333 HB -0.16 0.03 -0.02 -0.04 4.32 4.13 3gqbD1 THR 333 HG23 -0.51 -0.01 0.00 -0.04 1.22 0.66 3gqbD1 GLU 334 H -0.06 0.58 0.30 -0.55 8.60 8.87 3gqbD1 GLU 334 HA -0.03 0.17 0.47 -0.75 4.29 4.15 3gqbD1 GLU 334 HB2 -0.03 0.07 0.29 -0.04 2.09 2.38 3gqbD1 GLU 334 HB3 -0.02 -0.20 0.24 -0.04 1.99 1.96 3gqbD1 GLU 334 HG2 -0.00 -0.03 0.01 -0.04 2.34 2.27 3gqbD1 GLU 334 HG3 -0.00 0.12 -0.08 -0.04 2.34 2.33 3gqbD1 GLY 335 H -0.07 0.48 -0.03 -0.55 8.43 8.26 3gqbD1 GLY 335 HA2 -0.10 -0.01 0.27 -0.51 4.01 3.66 3gqbD1 GLY 335 HA3 -0.10 0.14 1.01 -0.51 4.01 4.54 3gqbD1 GLN 336 H -0.18 0.84 0.45 -0.55 8.47 9.03 3gqbD1 GLN 336 HA -0.32 0.11 0.27 -0.75 4.36 3.66 3gqbD1 GLN 336 HB2 -1.48 -0.04 0.09 -0.04 2.15 0.68 3gqbD1 GLN 336 HB3 -0.84 0.32 0.26 -0.04 2.02 1.72 3gqbD1 GLN 336 HG2 -0.44 -0.07 -0.41 -0.04 2.40 1.44 3gqbD1 GLN 336 HG3 -1.19 -0.11 -0.20 -0.04 2.39 0.85 3gqbD1 GLN 336 HE21 -0.08 -0.03 -0.08 -0.04 6.97 6.74 3gqbD1 GLN 336 HE22 -0.12 0.24 -0.02 -0.04 7.69 7.76 3gqbD1 ILE 337 H -0.26 0.76 0.34 -0.55 8.25 8.54 3gqbD1 ILE 337 HA -0.11 0.10 0.86 -0.75 4.18 4.28 3gqbD1 ILE 337 HB -0.07 -0.01 0.08 -0.04 1.89 1.85 3gqbD1 ILE 337 HG12 -0.05 -0.05 -0.12 -0.04 1.49 1.23 3gqbD1 ILE 337 HG13 -0.09 0.08 -0.30 -0.04 1.21 0.86 3gqbD1 ILE 337 HG23 -0.03 -0.02 -0.24 -0.04 0.93 0.59 3gqbD1 ILE 337 HD13 -0.05 0.03 -0.19 -0.04 0.88 0.62 3gqbD1 GLN 338 H -0.04 0.22 0.08 -0.55 8.47 8.18 3gqbD1 GLN 338 HA 0.07 0.27 1.17 -0.75 4.36 5.12 3gqbD1 GLN 338 HB2 0.01 0.09 -0.16 -0.04 2.15 2.05 3gqbD1 GLN 338 HB3 0.04 -0.04 -0.05 -0.04 2.02 1.93 3gqbD1 GLN 338 HG2 0.09 -0.07 -0.22 -0.04 2.40 2.15 3gqbD1 GLN 338 HG3 0.16 0.10 0.08 -0.04 2.39 2.69 3gqbD1 GLN 338 HE21 0.14 0.01 -0.06 -0.04 6.97 7.02 3gqbD1 GLN 338 HE22 0.06 0.05 -0.15 -0.04 7.69 7.62 3gqbD1 LEU 339 H 0.08 0.74 0.33 -0.55 8.37 8.97 3gqbD1 LEU 339 HA 0.03 0.47 0.89 -0.75 4.35 4.98 3gqbD1 LEU 339 HB2 0.03 -0.12 0.22 -0.04 1.64 1.73 3gqbD1 LEU 339 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.55 3gqbD1 LEU 339 HG 0.04 0.03 -0.27 -0.04 1.64 1.41 3gqbD1 LEU 339 HD13 0.02 -0.04 -0.20 -0.04 0.93 0.67 3gqbD1 LEU 339 HD23 0.00 0.03 -0.48 -0.04 0.89 0.39 3gqbD1 SER 340 H 0.05 0.40 0.21 -0.55 8.46 8.57 3gqbD1 SER 340 HA 0.05 0.09 0.60 -0.75 4.49 4.47 3gqbD1 SER 340 HB2 0.07 0.12 0.08 -0.04 3.95 4.17 3gqbD1 SER 340 HB3 0.07 0.07 0.11 -0.04 3.93 4.14 3gqbD1 ARG 341 H 0.04 0.29 0.22 -0.55 8.46 8.46 3gqbD1 ARG 341 HA 0.07 0.10 0.53 -0.75 4.34 4.28 3gqbD1 ARG 341 HB2 0.05 -0.00 0.12 -0.04 1.90 2.02 3gqbD1 ARG 341 HB3 0.06 0.04 0.02 -0.04 1.80 1.88 3gqbD1 ARG 341 HG2 0.01 0.03 0.09 -0.04 1.67 1.76 3gqbD1 ARG 341 HG3 0.03 0.04 0.06 -0.04 1.67 1.75 3gqbD1 ARG 341 HD2 0.05 0.01 0.04 -0.04 3.22 3.28 3gqbD1 ARG 341 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.15 3gqbD1 GLU 342 H 0.06 0.07 -0.25 -0.55 8.60 7.93 3gqbD1 GLU 342 HA 0.06 0.10 0.34 -0.75 4.29 4.03 3gqbD1 GLU 342 HB2 0.05 0.01 0.07 -0.04 2.09 2.18 3gqbD1 GLU 342 HB3 0.07 -0.02 0.00 -0.04 1.99 2.00 3gqbD1 GLU 342 HG2 0.05 0.02 -0.08 -0.04 2.34 2.29 3gqbD1 GLU 342 HG3 0.04 0.02 0.01 -0.04 2.34 2.38 3gqbD1 LEU 343 H 0.08 0.21 -0.31 -0.55 8.37 7.81 3gqbD1 LEU 343 HA 0.07 0.12 0.50 -0.75 4.35 4.28 3gqbD1 LEU 343 HB2 0.08 0.07 -0.08 -0.04 1.64 1.67 3gqbD1 LEU 343 HB3 0.07 0.03 -0.06 -0.04 1.64 1.64 3gqbD1 LEU 343 HG 0.08 -0.10 -0.07 -0.04 1.64 1.52 3gqbD1 LEU 343 HD13 0.08 -0.01 -0.26 -0.04 0.93 0.70 3gqbD1 LEU 343 HD23 0.10 -0.02 -0.21 -0.04 0.89 0.72 3gqbD1 HIS 344 H 0.16 0.17 -0.53 -0.55 8.41 7.67 3gqbD1 HIS 344 HA 0.05 0.25 0.43 -0.75 4.63 4.60 3gqbD1 HIS 344 HB2 0.04 -0.03 0.12 -0.04 3.26 3.36 3gqbD1 HIS 344 HB3 0.03 0.08 0.14 -0.04 3.20 3.41 3gqbD1 HIS 344 HD2 0.02 -0.02 -0.07 -0.04 6.97 6.85 3gqbD1 HIS 344 HE1 0.04 -0.01 -0.00 -0.04 7.75 7.73 3gqbD1 ARG 345 H 0.07 0.29 -0.10 -0.55 8.46 8.17 3gqbD1 ARG 345 HA -0.08 0.11 0.52 -0.75 4.34 4.14 3gqbD1 ARG 345 HB2 -0.00 0.01 0.02 -0.04 1.90 1.88 3gqbD1 ARG 345 HB3 0.02 -0.02 0.08 -0.04 1.80 1.84 3gqbD1 ARG 345 HG2 0.03 -0.06 0.14 -0.04 1.67 1.73 3gqbD1 ARG 345 HG3 0.02 -0.00 0.01 -0.04 1.67 1.66 3gqbD1 ARG 345 HD2 0.04 -0.04 0.01 -0.04 3.22 3.18 3gqbD1 ARG 345 HD3 0.06 0.21 0.09 -0.04 3.22 3.53 3gqbD1 LYS 346 H 0.02 0.23 -0.09 -0.55 8.42 8.03 3gqbD1 LYS 346 HA -0.00 0.03 0.32 -0.75 4.32 3.91 3gqbD1 LYS 346 HB2 0.03 0.02 0.03 -0.04 1.87 1.91 3gqbD1 LYS 346 HB3 0.01 0.01 0.12 -0.04 1.79 1.89 3gqbD1 LYS 346 HG2 0.01 -0.01 0.06 -0.04 1.46 1.48 3gqbD1 LYS 346 HG3 0.02 0.05 0.09 -0.04 1.46 1.59 3gqbD1 LYS 346 HD2 0.04 -0.01 0.00 -0.04 1.69 1.67 3gqbD1 LYS 346 HD3 0.02 -0.00 0.02 -0.04 1.68 1.68 3gqbD1 LYS 346 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 3gqbD1 LYS 346 HE3 0.04 0.04 -0.00 -0.04 2.99 3.02 3gqbD1 GLY 347 H -0.04 0.13 -1.70 -0.55 8.43 6.27 3gqbD1 GLY 347 HA2 -0.07 0.03 0.25 -0.51 4.01 3.72 3gqbD1 GLY 347 HA3 -0.03 -0.01 0.34 -0.51 4.01 3.81 3gqbD1 ILE 348 H 0.02 0.23 -0.39 -0.55 8.25 7.57 3gqbD1 ILE 348 HA 0.04 0.09 0.42 -0.75 4.18 3.97 3gqbD1 ILE 348 HB 0.04 0.06 -0.02 -0.04 1.89 1.93 3gqbD1 ILE 348 HG12 -0.01 0.06 -0.18 -0.04 1.49 1.32 3gqbD1 ILE 348 HG13 0.01 0.12 -0.25 -0.04 1.21 1.04 3gqbD1 ILE 348 HG23 0.01 -0.05 -0.44 -0.04 0.93 0.41 3gqbD1 ILE 348 HD13 0.01 -0.03 -0.14 -0.04 0.88 0.67 3gqbD1 TYR 349 H 0.10 0.28 0.15 -0.55 8.29 8.28 3gqbD1 TYR 349 HA 0.04 0.01 0.48 -0.75 4.56 4.34 3gqbD1 TYR 349 HB2 0.05 0.08 -0.03 -0.04 3.06 3.11 3gqbD1 TYR 349 HB3 0.01 0.00 0.04 -0.04 2.98 2.99 3gqbD1 TYR 349 HD2 0.03 -0.07 -0.04 -0.04 7.15 7.03 3gqbD1 TYR 349 HE2 0.02 0.10 -0.05 -0.04 6.85 6.88 3gqbD1 PRO 350 HA -0.85 0.08 0.36 -0.51 4.44 3.53 3gqbD1 PRO 350 HB2 -0.31 -0.04 0.05 -0.04 2.28 1.94 3gqbD1 PRO 350 HB3 -0.54 -0.01 0.02 -0.04 2.02 1.45 3gqbD1 PRO 350 HG2 -0.34 -0.01 0.09 -0.04 2.03 1.73 3gqbD1 PRO 350 HG3 -1.01 0.11 0.04 -0.04 2.03 1.13 3gqbD1 PRO 350 HD2 -0.28 0.12 0.48 -0.04 3.68 3.97 3gqbD1 PRO 350 HD3 -0.30 0.21 0.18 -0.04 3.65 3.71 3gqbD1 PRO 351 HA 0.02 0.09 0.06 -0.51 4.44 4.11 3gqbD1 PRO 351 HB2 0.06 -0.05 0.10 -0.04 2.28 2.35 3gqbD1 PRO 351 HB3 0.14 0.19 -0.14 -0.04 2.02 2.17 3gqbD1 PRO 351 HG2 0.02 -0.07 -0.02 -0.04 2.03 1.91 3gqbD1 PRO 351 HG3 0.10 0.04 0.02 -0.04 2.03 2.15 3gqbD1 PRO 351 HD2 -0.03 0.06 0.09 -0.04 3.68 3.76 3gqbD1 PRO 351 HD3 0.20 0.25 0.22 -0.04 3.65 4.28 3gqbD1 ILE 352 H -0.04 0.62 0.38 -0.55 8.25 8.65 3gqbD1 ILE 352 HA 0.01 0.29 0.95 -0.75 4.18 4.68 3gqbD1 ILE 352 HB -0.06 0.05 0.13 -0.04 1.89 1.97 3gqbD1 ILE 352 HG12 -0.03 -0.00 -0.27 -0.04 1.49 1.14 3gqbD1 ILE 352 HG13 -0.07 -0.09 -0.61 -0.04 1.21 0.40 3gqbD1 ILE 352 HG23 -0.01 -0.02 -0.26 -0.04 0.93 0.60 3gqbD1 ILE 352 HD13 -0.09 -0.00 -0.12 -0.04 0.88 0.62 3gqbD1 ASP 353 H 0.06 0.20 0.14 -0.55 8.40 8.25 3gqbD1 ASP 353 HA 0.14 0.28 1.02 -0.75 4.63 5.31 3gqbD1 ASP 353 HB2 0.22 0.03 0.08 -0.04 2.71 3.00 3gqbD1 ASP 353 HB3 0.13 -0.04 0.02 -0.04 2.70 2.77 3gqbD1 PRO 354 HA 0.06 0.07 0.25 -0.51 4.44 4.31 3gqbD1 PRO 354 HB2 0.15 0.06 -0.06 -0.04 2.28 2.40 3gqbD1 PRO 354 HB3 0.15 0.04 0.06 -0.04 2.02 2.24 3gqbD1 PRO 354 HG2 0.16 -0.00 0.06 -0.04 2.03 2.21 3gqbD1 PRO 354 HG3 0.22 0.07 0.06 -0.04 2.03 2.34 3gqbD1 PRO 354 HD2 0.22 0.04 0.26 -0.04 3.68 4.16 3gqbD1 PRO 354 HD3 0.15 0.30 0.25 -0.04 3.65 4.31 3gqbD1 LEU 355 H 0.23 0.02 -0.24 -0.55 8.37 7.84 3gqbD1 LEU 355 HA 0.42 0.13 0.37 -0.75 4.35 4.52 3gqbD1 LEU 355 HB2 0.17 -0.02 0.04 -0.04 1.64 1.79 3gqbD1 LEU 355 HB3 0.21 0.01 0.01 -0.04 1.64 1.83 3gqbD1 LEU 355 HG 0.44 -0.05 -0.03 -0.04 1.64 1.96 3gqbD1 LEU 355 HD13 0.02 0.00 -0.05 -0.04 0.93 0.86 3gqbD1 LEU 355 HD23 0.13 -0.00 -0.05 -0.04 0.89 0.93 3gqbD1 PRO 356 HA 0.04 0.13 0.64 -0.51 4.44 4.74 3gqbD1 PRO 356 HB2 0.04 0.00 -0.09 -0.04 2.28 2.20 3gqbD1 PRO 356 HB3 0.05 -0.01 0.06 -0.04 2.02 2.09 3gqbD1 PRO 356 HG2 0.07 -0.04 0.00 -0.04 2.03 2.03 3gqbD1 PRO 356 HG3 0.07 0.01 -0.02 -0.04 2.03 2.06 3gqbD1 PRO 356 HD2 0.09 0.42 -0.03 -0.04 3.68 4.13 3gqbD1 PRO 356 HD3 0.13 -0.06 0.05 -0.04 3.65 3.72 3gqbD1 SER 357 H 0.02 0.06 -0.46 -0.55 8.46 7.52 3gqbD1 SER 357 HA -0.09 0.18 0.70 -0.75 4.49 4.53 3gqbD1 SER 357 HB2 -0.02 0.03 0.04 -0.04 3.95 3.96 3gqbD1 SER 357 HB3 -0.06 0.02 0.11 -0.04 3.93 3.95 3gqbD1 LEU 358 H -0.12 0.59 0.31 -0.55 8.37 8.61 3gqbD1 LEU 358 HA -0.12 0.07 0.47 -0.75 4.35 4.02 3gqbD1 LEU 358 HB2 -0.09 0.20 -0.01 -0.04 1.64 1.70 3gqbD1 LEU 358 HB3 -0.09 -0.03 -0.12 -0.04 1.64 1.36 3gqbD1 LEU 358 HG -0.07 -0.07 -0.40 -0.04 1.64 1.05 3gqbD1 LEU 358 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.76 3gqbD1 LEU 358 HD23 -0.06 -0.00 -0.08 -0.04 0.89 0.71 3gqbD1 SER 359 H -0.08 0.27 0.06 -0.55 8.46 8.17 3gqbD1 SER 359 HA -0.06 0.24 0.87 -0.75 4.49 4.78 3gqbD1 SER 359 HB2 -0.04 0.18 -0.07 -0.04 3.95 3.97 3gqbD1 SER 359 HB3 -0.04 -0.15 0.03 -0.04 3.93 3.73 3gqbD1 ARG 360 H -0.05 0.62 0.13 -0.55 8.46 8.61 3gqbD1 ARG 360 HA -0.04 0.03 0.35 -0.75 4.34 3.94 3gqbD1 ARG 360 HB2 -0.03 0.09 0.02 -0.04 1.90 1.94 3gqbD1 ARG 360 HB3 -0.02 0.00 0.04 -0.04 1.80 1.78 3gqbD1 ARG 360 HG2 -0.03 -0.02 -0.03 -0.04 1.67 1.55 3gqbD1 ARG 360 HG3 -0.05 -0.09 -0.14 -0.04 1.67 1.35 3gqbD1 ARG 360 HD2 -0.05 0.01 -0.07 -0.04 3.22 3.06 3gqbD1 ARG 360 HD3 -0.05 -0.10 -0.52 -0.04 3.22 2.51 3gqbD1 LEU 361 H -0.02 0.15 -0.30 -0.55 8.37 7.66 3gqbD1 LEU 361 HA -0.01 0.20 0.68 -0.75 4.35 4.46 3gqbD1 LEU 361 HB2 0.00 -0.02 -0.02 -0.04 1.64 1.57 3gqbD1 LEU 361 HB3 0.01 0.11 0.05 -0.04 1.64 1.77 3gqbD1 LEU 361 HG -0.00 -0.03 -0.00 -0.04 1.64 1.56 3gqbD1 LEU 361 HD13 0.02 0.02 -0.05 -0.04 0.93 0.88 3gqbD1 LEU 361 HD23 0.00 0.01 -0.15 -0.04 0.89 0.72 3gqbD1 MET 362 H -0.02 0.37 -0.40 -0.55 8.47 7.87 3gqbD1 MET 362 HA -0.01 0.10 0.15 -0.75 4.52 4.00 3gqbD1 MET 362 HB2 -0.03 0.31 0.14 -0.04 2.15 2.53 3gqbD1 MET 362 HB3 -0.04 -0.06 0.07 -0.04 2.03 1.96 3gqbD1 MET 362 HG2 -0.04 -0.09 -0.09 -0.04 2.63 2.37 3gqbD1 MET 362 HG3 0.01 -0.02 -0.11 -0.04 2.56 2.40 3gqbD1 MET 362 HE3 -0.10 -0.03 -0.10 -0.04 2.10 1.83 3gqbD1 ASN 363 H -0.03 0.21 -0.10 -0.55 8.53 8.05 3gqbD1 ASN 363 HA -0.07 -0.03 0.19 -0.75 4.76 4.09 3gqbD1 ASN 363 HB2 -0.02 0.07 0.04 -0.04 2.88 2.93 3gqbD1 ASN 363 HB3 -0.02 -0.01 0.10 -0.04 2.79 2.81 3gqbD1 ASN 363 HD21 -0.02 -0.00 0.03 -0.04 7.03 7.00 3gqbD1 ASN 363 HD22 -0.01 0.04 0.03 -0.04 7.74 7.75 3gqbD1 ASN 364 H -0.02 0.26 -0.97 -0.55 8.53 7.25 3gqbD1 ASN 364 HA -0.02 0.12 0.88 -0.75 4.76 4.98 3gqbD1 ASN 364 HB2 0.00 0.18 0.16 -0.04 2.88 3.19 3gqbD1 ASN 364 HB3 -0.00 -0.10 0.02 -0.04 2.79 2.67 3gqbD1 ASN 364 HD21 0.00 -0.12 0.02 -0.04 7.03 6.89 3gqbD1 ASN 364 HD22 0.01 0.19 0.02 -0.04 7.74 7.92 3gqbD1 GLY 365 H -0.05 0.35 0.09 -0.55 8.43 8.27 3gqbD1 GLY 365 HA2 0.02 0.94 0.97 -0.51 4.01 5.43 3gqbD1 GLY 365 HA3 0.03 -0.12 0.08 -0.51 4.01 3.49 3gqbD1 VAL 366 H -0.15 0.07 0.05 -0.55 8.24 7.66 3gqbD1 VAL 366 HA -0.33 0.09 0.64 -0.75 4.13 3.78 3gqbD1 VAL 366 HB -1.15 -0.20 0.12 -0.04 2.12 0.85 3gqbD1 VAL 366 HG13 -0.49 0.08 -0.07 -0.04 0.97 0.45 3gqbD1 VAL 366 HG23 -0.24 0.00 -0.13 -0.04 0.95 0.55 3gqbD1 GLY 367 H -0.14 0.01 0.12 -0.55 8.43 7.87 3gqbD1 GLY 367 HA2 -0.03 -0.09 0.26 -0.51 4.01 3.64 3gqbD1 GLY 367 HA3 -0.05 0.28 0.39 -0.51 4.01 4.12 3gqbD1 LYS 368 H 0.02 0.10 0.09 -0.55 8.42 8.07 3gqbD1 LYS 368 HA 0.02 -0.07 0.29 -0.75 4.32 3.81 3gqbD1 LYS 368 HB2 0.03 0.09 0.01 -0.04 1.87 1.95 3gqbD1 LYS 368 HB3 0.05 -0.07 0.13 -0.04 1.79 1.85 3gqbD1 LYS 368 HG2 0.03 -0.06 0.13 -0.04 1.46 1.52 3gqbD1 LYS 368 HG3 0.02 0.10 0.08 -0.04 1.46 1.61 3gqbD1 LYS 368 HD2 0.02 0.05 -0.01 -0.04 1.69 1.71 3gqbD1 LYS 368 HD3 0.04 -0.04 0.04 -0.04 1.68 1.67 3gqbD1 LYS 368 HE2 0.02 0.05 0.02 -0.04 2.99 3.04 3gqbD1 LYS 368 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 3gqbD1 GLY 369 H 0.01 0.09 0.16 -0.55 8.43 8.14 3gqbD1 GLY 369 HA2 0.01 0.05 0.44 -0.51 4.01 4.00 3gqbD1 GLY 369 HA3 0.01 0.08 0.56 -0.51 4.01 4.14 3gqbD1 LYS 370 H -0.03 0.44 -0.45 -0.55 8.42 7.81 3gqbD1 LYS 370 HA -0.00 0.14 0.81 -0.75 4.32 4.51 3gqbD1 LYS 370 HB2 -0.08 -0.03 -0.39 -0.04 1.87 1.33 3gqbD1 LYS 370 HB3 -0.09 0.13 -0.02 -0.04 1.79 1.78 3gqbD1 LYS 370 HG2 0.00 0.23 -0.07 -0.04 1.46 1.59 3gqbD1 LYS 370 HG3 0.01 -0.07 -0.14 -0.04 1.46 1.22 3gqbD1 LYS 370 HD2 -0.00 -0.06 -0.24 -0.04 1.69 1.34 3gqbD1 LYS 370 HD3 -0.03 0.06 -0.31 -0.04 1.68 1.36 3gqbD1 LYS 370 HE2 0.01 -0.06 -0.12 -0.04 2.99 2.78 3gqbD1 LYS 370 HE3 0.00 -0.12 -0.09 -0.04 2.99 2.75 3gqbD1 THR 371 H -0.10 0.43 -0.03 -0.55 8.28 8.03 3gqbD1 THR 371 HA -0.22 0.17 0.66 -0.75 4.39 4.24 3gqbD1 THR 371 HB -0.12 -0.17 0.21 -0.04 4.32 4.20 3gqbD1 THR 371 HG23 -0.93 0.06 -0.11 -0.04 1.22 0.19 3gqbD1 ARG 372 H -0.04 0.12 0.17 -0.55 8.46 8.17 3gqbD1 ARG 372 HA 0.00 0.27 0.79 -0.75 4.34 4.65 3gqbD1 ARG 372 HB2 -0.06 0.05 0.02 -0.04 1.90 1.87 3gqbD1 ARG 372 HB3 -0.08 -0.12 0.02 -0.04 1.80 1.57 3gqbD1 ARG 372 HG2 0.03 -0.12 0.08 -0.04 1.67 1.62 3gqbD1 ARG 372 HG3 0.03 0.13 0.09 -0.04 1.67 1.88 3gqbD1 ARG 372 HD2 0.07 0.07 -0.01 -0.04 3.22 3.31 3gqbD1 ARG 372 HD3 -0.03 -0.00 -0.03 -0.04 3.22 3.11 3gqbD1 GLU 373 H 0.05 0.26 0.12 -0.55 8.60 8.47 3gqbD1 GLU 373 HA 0.03 0.06 0.26 -0.75 4.29 3.88 3gqbD1 GLU 373 HB2 0.19 0.06 0.12 -0.04 2.09 2.42 3gqbD1 GLU 373 HB3 0.08 0.00 0.11 -0.04 1.99 2.14 3gqbD1 GLU 373 HG2 0.14 -0.04 0.11 -0.04 2.34 2.51 3gqbD1 GLU 373 HG3 0.15 0.08 0.05 -0.04 2.34 2.57 3gqbD1 ASP 374 H -0.11 0.09 -0.23 -0.55 8.40 7.60 3gqbD1 ASP 374 HA -0.69 0.16 0.74 -0.75 4.63 4.07 3gqbD1 ASP 374 HB2 0.09 0.04 0.05 -0.04 2.71 2.84 3gqbD1 ASP 374 HB3 -0.16 0.03 0.05 -0.04 2.70 2.57 3gqbD1 HIS 375 H 0.02 0.23 -0.27 -0.55 8.41 7.84 3gqbD1 HIS 375 HA -0.10 0.06 0.20 -0.75 4.63 4.04 3gqbD1 HIS 375 HB2 -0.11 -0.00 0.23 -0.04 3.26 3.33 3gqbD1 HIS 375 HB3 -0.09 -0.10 0.23 -0.04 3.20 3.19 3gqbD1 HIS 375 HD2 -0.05 -0.05 -0.29 -0.04 6.97 6.54 3gqbD1 HIS 375 HE1 -0.16 0.10 -0.01 -0.04 7.75 7.63 3gqbD1 LYS 376 H 0.01 0.11 -0.06 -0.55 8.42 7.93 3gqbD1 LYS 376 HA -0.05 0.13 0.35 -0.75 4.32 4.00 3gqbD1 LYS 376 HB2 -0.06 -0.01 0.09 -0.04 1.87 1.85 3gqbD1 LYS 376 HB3 0.01 -0.05 0.09 -0.04 1.79 1.80 3gqbD1 LYS 376 HG2 -0.01 0.00 -0.06 -0.04 1.46 1.35 3gqbD1 LYS 376 HG3 -0.06 0.02 0.04 -0.04 1.46 1.42 3gqbD1 LYS 376 HD2 -0.06 0.06 0.00 -0.04 1.69 1.65 3gqbD1 LYS 376 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.59 3gqbD1 LYS 376 HE2 -0.03 -0.02 0.11 -0.04 2.99 3.01 3gqbD1 LYS 376 HE3 -0.02 0.09 0.06 -0.04 2.99 3.08 3gqbD1 GLN 377 H 0.03 0.11 -0.11 -0.55 8.47 7.96 3gqbD1 GLN 377 HA 0.03 0.10 0.45 -0.75 4.36 4.19 3gqbD1 GLN 377 HB2 0.07 0.06 0.18 -0.04 2.15 2.42 3gqbD1 GLN 377 HB3 0.08 -0.00 0.05 -0.04 2.02 2.10 3gqbD1 GLN 377 HG2 0.08 0.19 0.18 -0.04 2.40 2.80 3gqbD1 GLN 377 HG3 0.10 -0.05 0.12 -0.04 2.39 2.51 3gqbD1 GLN 377 HE21 0.11 -0.13 0.09 -0.04 6.97 7.01 3gqbD1 GLN 377 HE22 0.09 0.15 0.02 -0.04 7.69 7.90 3gqbD1 VAL 378 H -0.04 0.57 -0.13 -0.55 8.24 8.10 3gqbD1 VAL 378 HA -0.24 -0.02 0.28 -0.75 4.13 3.40 3gqbD1 VAL 378 HB -0.16 0.08 -0.01 -0.04 2.12 1.98 3gqbD1 VAL 378 HG13 -0.45 0.01 -0.18 -0.04 0.97 0.30 3gqbD1 VAL 378 HG23 -0.37 0.01 -0.07 -0.04 0.95 0.48 3gqbD1 SER 379 H 0.02 0.66 -0.12 -0.55 8.46 8.46 3gqbD1 SER 379 HA 0.00 -0.04 0.30 -0.75 4.49 4.01 3gqbD1 SER 379 HB2 0.16 0.09 0.14 -0.04 3.95 4.30 3gqbD1 SER 379 HB3 0.06 0.11 0.18 -0.04 3.93 4.24 3gqbD1 ASP 380 H 0.02 0.44 -0.12 -0.55 8.40 8.20 3gqbD1 ASP 380 HA 0.09 0.04 0.58 -0.75 4.63 4.59 3gqbD1 ASP 380 HB2 0.02 0.11 0.20 -0.04 2.71 3.00 3gqbD1 ASP 380 HB3 0.05 -0.08 0.08 -0.04 2.70 2.70 3gqbD1 GLN 381 H -0.02 0.67 -0.07 -0.55 8.47 8.50 3gqbD1 GLN 381 HA -0.02 -0.08 0.40 -0.75 4.36 3.91 3gqbD1 GLN 381 HB2 -0.07 0.05 0.05 -0.04 2.15 2.14 3gqbD1 GLN 381 HB3 -0.12 0.13 0.09 -0.04 2.02 2.08 3gqbD1 GLN 381 HG2 -0.09 0.02 -0.04 -0.04 2.40 2.24 3gqbD1 GLN 381 HG3 -0.08 0.02 -0.07 -0.04 2.39 2.22 3gqbD1 GLN 381 HE21 -0.01 -0.14 0.22 -0.04 6.97 7.01 3gqbD1 GLN 381 HE22 -0.03 0.09 0.07 -0.04 7.69 7.78 3gqbD1 LEU 382 H -0.05 0.75 -0.07 -0.55 8.37 8.46 3gqbD1 LEU 382 HA 0.07 -0.02 0.23 -0.75 4.35 3.88 3gqbD1 LEU 382 HB2 -0.03 0.11 0.10 -0.04 1.64 1.78 3gqbD1 LEU 382 HB3 -0.07 -0.04 -0.08 -0.04 1.64 1.40 3gqbD1 LEU 382 HG -0.09 -0.02 0.01 -0.04 1.64 1.49 3gqbD1 LEU 382 HD13 -0.16 -0.01 -0.25 -0.04 0.93 0.47 3gqbD1 LEU 382 HD23 -0.20 -0.01 -0.00 -0.04 0.89 0.64 3gqbD1 TYR 383 H 0.13 0.53 -0.30 -0.55 8.29 8.11 3gqbD1 TYR 383 HA -0.02 -0.02 0.55 -0.75 4.56 4.32 3gqbD1 TYR 383 HB2 -0.00 0.15 0.20 -0.04 3.06 3.37 3gqbD1 TYR 383 HB3 -0.01 -0.04 0.32 -0.04 2.98 3.21 3gqbD1 TYR 383 HD2 0.02 -0.03 0.05 -0.04 7.15 7.14 3gqbD1 TYR 383 HE2 0.03 -0.07 -0.02 -0.04 6.85 6.75 3gqbD1 SER 384 H 0.06 0.41 0.17 -0.55 8.46 8.56 3gqbD1 SER 384 HA -0.21 -0.08 0.43 -0.75 4.49 3.88 3gqbD1 SER 384 HB2 -0.01 0.15 0.19 -0.04 3.95 4.24 3gqbD1 SER 384 HB3 -0.03 0.05 0.19 -0.04 3.93 4.10 3gqbD1 ALA 385 H -0.01 0.95 -0.21 -0.55 8.40 8.58 3gqbD1 ALA 385 HA -0.01 -0.08 0.34 -0.75 4.34 3.84 3gqbD1 ALA 385 HB3 -0.20 -0.00 0.04 -0.04 1.41 1.21 3gqbD1 TYR 386 H 0.02 1.31 -0.03 -0.55 8.29 9.04 3gqbD1 TYR 386 HA -0.06 0.11 0.90 -0.75 4.56 4.76 3gqbD1 TYR 386 HB2 -0.48 0.25 0.18 -0.04 3.06 2.97 3gqbD1 TYR 386 HB3 -0.20 -0.04 0.18 -0.04 2.98 2.89 3gqbD1 TYR 386 HD2 -0.22 0.04 0.01 -0.04 7.15 6.94 3gqbD1 TYR 386 HE2 0.07 -0.00 0.05 -0.04 6.85 6.93 3gqbD1 ALA 387 H -0.20 0.42 0.02 -0.55 8.40 8.10 3gqbD1 ALA 387 HA -0.22 0.01 0.56 -0.75 4.34 3.94 3gqbD1 ALA 387 HB3 -0.44 0.04 0.05 -0.04 1.41 1.02 3gqbD1 ASN 388 H -0.19 0.88 0.08 -0.55 8.53 8.76 3gqbD1 ASN 388 HA -0.21 0.02 0.49 -0.75 4.76 4.29 3gqbD1 ASN 388 HB2 -0.25 0.08 0.09 -0.04 2.88 2.76 3gqbD1 ASN 388 HB3 -0.31 0.04 0.01 -0.04 2.79 2.49 3gqbD1 ASN 388 HD21 -1.36 -0.08 -0.05 -0.04 7.03 5.50 3gqbD1 ASN 388 HD22 -1.92 0.07 -0.11 -0.04 7.74 5.74 3gqbD1 GLY 389 H -0.10 0.14 -0.69 -0.55 8.43 7.23 3gqbD1 GLY 389 HA2 -0.01 0.01 0.46 -0.51 4.01 3.96 3gqbD1 GLY 389 HA3 0.02 0.22 0.35 -0.51 4.01 4.08 3gqbD1 VAL 390 H -0.26 0.79 -0.03 -0.55 8.24 8.20 3gqbD1 VAL 390 HA -0.20 0.03 0.60 -0.75 4.13 3.81 3gqbD1 VAL 390 HB -0.28 0.12 0.23 -0.04 2.12 2.16 3gqbD1 VAL 390 HG13 -0.12 -0.02 -0.11 -0.04 0.97 0.68 3gqbD1 VAL 390 HG23 -0.54 -0.01 0.03 -0.04 0.95 0.39 3gqbD1 ASP 391 H -0.14 0.53 -0.16 -0.55 8.40 8.08 3gqbD1 ASP 391 HA -0.08 0.01 0.36 -0.75 4.63 4.17 3gqbD1 ASP 391 HB2 -0.12 0.10 0.08 -0.04 2.71 2.73 3gqbD1 ASP 391 HB3 -0.08 -0.05 0.06 -0.04 2.70 2.58 3gqbD1 ILE 392 H -0.09 0.27 -0.57 -0.55 8.25 7.31 3gqbD1 ILE 392 HA -0.05 0.06 0.67 -0.75 4.18 4.11 3gqbD1 ILE 392 HB -0.03 0.18 0.06 -0.04 1.89 2.06 3gqbD1 ILE 392 HG12 -0.11 0.29 0.07 -0.04 1.49 1.70 3gqbD1 ILE 392 HG13 -0.05 -0.05 0.04 -0.04 1.21 1.10 3gqbD1 ILE 392 HG23 -0.00 0.00 -0.08 -0.04 0.93 0.82 3gqbD1 ILE 392 HD13 -0.07 -0.03 -0.01 -0.04 0.88 0.73 3gqbD1 ARG 393 H -0.06 0.35 -0.14 -0.55 8.46 8.06 3gqbD1 ARG 393 HA -0.02 0.04 0.39 -0.75 4.34 4.00 3gqbD1 ARG 393 HB2 -0.06 0.20 0.18 -0.04 1.90 2.18 3gqbD1 ARG 393 HB3 -0.03 -0.05 0.01 -0.04 1.80 1.69 3gqbD1 ARG 393 HG2 -0.02 -0.05 0.08 -0.04 1.67 1.64 3gqbD1 ARG 393 HG3 -0.07 0.32 0.24 -0.04 1.67 2.13 3gqbD1 ARG 393 HD2 -0.11 -0.03 0.05 -0.04 3.22 3.08 3gqbD1 ARG 393 HD3 -0.04 -0.04 0.01 -0.04 3.22 3.11 3gqbD1 LYS 394 H -0.05 0.35 -0.28 -0.55 8.42 7.88 3gqbD1 LYS 394 HA -0.02 0.01 0.42 -0.75 4.32 3.98 3gqbD1 LYS 394 HB2 -0.04 0.14 0.01 -0.04 1.87 1.94 3gqbD1 LYS 394 HB3 -0.02 -0.05 0.02 -0.04 1.79 1.69 3gqbD1 LYS 394 HG2 -0.03 -0.05 -0.01 -0.04 1.46 1.33 3gqbD1 LYS 394 HG3 -0.05 0.20 0.01 -0.04 1.46 1.58 3gqbD1 LYS 394 HD2 -0.04 0.02 -0.01 -0.04 1.69 1.63 3gqbD1 LYS 394 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.56 3gqbD1 LYS 394 HE2 -0.06 0.02 -0.19 -0.04 2.99 2.71 3gqbD1 LYS 394 HE3 -0.04 -0.01 -0.05 -0.04 2.99 2.85 3gqbD1 LEU 395 H -0.03 0.22 -0.42 -0.55 8.37 7.59 3gqbD1 LEU 395 HA -0.02 0.00 0.49 -0.75 4.35 4.07 3gqbD1 LEU 395 HB2 -0.03 0.10 0.26 -0.04 1.64 1.94 3gqbD1 LEU 395 HB3 -0.02 -0.01 0.01 -0.04 1.64 1.58 3gqbD1 LEU 395 HG -0.02 -0.06 0.08 -0.04 1.64 1.60 3gqbD1 LEU 395 HD13 -0.03 0.10 0.05 -0.04 0.93 1.01 3gqbD1 LEU 395 HD23 -0.04 -0.02 0.04 -0.04 0.89 0.83 3gqbD1 VAL 396 H -0.01 0.45 -0.28 -0.55 8.24 7.84 3gqbD1 VAL 396 HA -0.01 0.15 0.81 -0.75 4.13 4.32 3gqbD1 VAL 396 HB -0.00 0.01 0.18 -0.04 2.12 2.28 3gqbD1 VAL 396 HG13 0.00 -0.01 0.09 -0.04 0.97 1.02 3gqbD1 VAL 396 HG23 -0.00 0.09 -0.10 -0.04 0.95 0.90 3gqbD1 ALA 397 H -0.01 0.15 -0.35 -0.55 8.40 7.65 3gqbD1 ALA 397 HA -0.00 0.21 0.59 -0.75 4.34 4.39 3gqbD1 ALA 397 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 3gqbD1 ILE 398 H -0.00 0.11 0.11 -0.55 8.25 7.92 3gqbD1 ILE 398 HA 0.00 0.16 0.16 -0.75 4.18 3.75 3gqbD1 ILE 398 HB -0.00 -0.02 0.10 -0.04 1.89 1.93 3gqbD1 ILE 398 HG12 0.00 0.04 -0.04 -0.04 1.49 1.45 3gqbD1 ILE 398 HG13 -0.00 -0.03 0.04 -0.04 1.21 1.18 3gqbD1 ILE 398 HG23 0.00 0.01 -0.05 -0.04 0.93 0.84 3gqbD1 ILE 398 HD13 0.00 0.00 0.01 -0.04 0.88 0.85 3gqbD1 ILE 399 H -0.00 0.01 -0.06 -0.55 8.25 7.65 3gqbD1 ILE 399 HA 0.00 0.17 0.50 -0.75 4.18 4.10 3gqbD1 ILE 399 HB -0.00 -0.01 0.10 -0.04 1.89 1.94 3gqbD1 ILE 399 HG12 0.00 0.03 -0.02 -0.04 1.49 1.46 3gqbD1 ILE 399 HG13 -0.00 -0.10 -0.06 -0.04 1.21 1.01 3gqbD1 ILE 399 HG23 -0.00 0.01 -0.12 -0.04 0.93 0.78 3gqbD1 ILE 399 HD13 -0.00 0.01 0.01 -0.04 0.88 0.85 3gqbD1 GLY 400 H -0.00 0.10 -0.12 -0.55 8.43 7.86 3gqbD1 GLY 400 HA2 0.00 0.14 0.81 -0.51 4.01 4.45 3gqbD1 GLY 400 HA3 0.00 0.01 0.18 -0.51 4.01 3.69 3gqbD1 GLU 401 H 0.00 0.14 0.07 -0.55 8.60 8.26 3gqbD1 GLU 401 HA 0.00 0.14 0.50 -0.75 4.29 4.18 3gqbD1 GLU 401 HB2 0.00 0.06 0.07 -0.04 2.09 2.18 3gqbD1 GLU 401 HB3 0.00 -0.01 0.03 -0.04 1.99 1.97 3gqbD1 GLU 401 HG2 0.01 -0.17 0.12 -0.04 2.34 2.25 3gqbD1 GLU 401 HG3 0.01 0.10 0.06 -0.04 2.34 2.46 3gqbD1 ASP 402 H 0.01 0.16 0.16 -0.55 8.40 8.18 3gqbD1 ASP 402 HA 0.01 0.02 0.32 -0.75 4.63 4.22 3gqbD1 ASP 402 HB2 0.01 0.31 -0.03 -0.04 2.71 2.95 3gqbD1 ASP 402 HB3 0.01 -0.02 0.28 -0.04 2.70 2.93 3gqbD1 ALA 403 H 0.00 0.15 -0.11 -0.55 8.40 7.90 3gqbD1 ALA 403 HA 0.00 0.15 0.71 -0.75 4.34 4.44 3gqbD1 ALA 403 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 3gqbD1 LEU 404 H 0.01 0.47 -0.32 -0.55 8.37 7.98 3gqbD1 LEU 404 HA 0.01 0.10 0.82 -0.75 4.35 4.52 3gqbD1 LEU 404 HB2 0.01 -0.04 -0.42 -0.04 1.64 1.15 3gqbD1 LEU 404 HB3 0.02 0.06 -0.14 -0.04 1.64 1.53 3gqbD1 LEU 404 HG 0.02 -0.11 -0.29 -0.04 1.64 1.21 3gqbD1 LEU 404 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 3gqbD1 LEU 404 HD23 0.02 0.07 -0.22 -0.04 0.89 0.73 3gqbD1 THR 405 H 0.01 0.05 0.05 -0.55 8.28 7.85 3gqbD1 THR 405 HA 0.01 0.21 0.47 -0.75 4.39 4.33 3gqbD1 THR 405 HB 0.02 -0.10 0.23 -0.04 4.32 4.42 3gqbD1 THR 405 HG23 0.01 0.05 0.03 -0.04 1.22 1.27 3gqbD1 GLU 406 H 0.02 0.11 0.16 -0.55 8.60 8.35 3gqbD1 GLU 406 HA 0.02 0.24 0.70 -0.75 4.29 4.50 3gqbD1 GLU 406 HB2 0.01 0.06 0.13 -0.04 2.09 2.25 3gqbD1 GLU 406 HB3 0.02 -0.08 0.19 -0.04 1.99 2.07 3gqbD1 GLU 406 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 3gqbD1 GLU 406 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 3gqbD1 ASN 407 H 0.03 0.09 0.11 -0.55 8.53 8.22 3gqbD1 ASN 407 HA 0.02 0.17 0.37 -0.75 4.76 4.57 3gqbD1 ASN 407 HB2 0.04 0.06 0.12 -0.04 2.88 3.06 3gqbD1 ASN 407 HB3 0.06 -0.06 0.15 -0.04 2.79 2.90 3gqbD1 ASN 407 HD21 -0.01 0.06 -0.04 -0.04 7.03 7.00 3gqbD1 ASN 407 HD22 -0.03 0.02 0.04 -0.04 7.74 7.73 3gqbD1 ASP 408 H 0.07 0.06 -0.13 -0.55 8.40 7.85 3gqbD1 ASP 408 HA 0.21 0.10 0.42 -0.75 4.63 4.61 3gqbD1 ASP 408 HB2 0.04 -0.07 -0.05 -0.04 2.71 2.59 3gqbD1 ASP 408 HB3 0.03 0.11 0.06 -0.04 2.70 2.86 3gqbD1 ARG 409 H 0.05 0.17 -0.84 -0.55 8.46 7.28 3gqbD1 ARG 409 HA 0.05 0.06 0.55 -0.75 4.34 4.25 3gqbD1 ARG 409 HB2 0.03 0.44 0.18 -0.04 1.90 2.51 3gqbD1 ARG 409 HB3 0.03 -0.05 -0.01 -0.04 1.80 1.72 3gqbD1 ARG 409 HG2 0.03 -0.07 -0.06 -0.04 1.67 1.53 3gqbD1 ARG 409 HG3 0.02 0.06 0.08 -0.04 1.67 1.79 3gqbD1 ARG 409 HD2 0.03 -0.02 0.03 -0.04 3.22 3.21 3gqbD1 ARG 409 HD3 0.03 -0.06 0.05 -0.04 3.22 3.20 3gqbD1 ARG 410 H 0.05 0.45 -0.20 -0.55 8.46 8.21 3gqbD1 ARG 410 HA 0.04 0.07 0.56 -0.75 4.34 4.27 3gqbD1 ARG 410 HB2 -0.05 0.12 0.21 -0.04 1.90 2.14 3gqbD1 ARG 410 HB3 -0.08 0.06 -0.04 -0.04 1.80 1.70 3gqbD1 ARG 410 HG2 0.02 -0.02 -0.02 -0.04 1.67 1.61 3gqbD1 ARG 410 HG3 0.00 0.02 0.01 -0.04 1.67 1.66 3gqbD1 ARG 410 HD2 -0.04 0.01 0.02 -0.04 3.22 3.17 3gqbD1 ARG 410 HD3 -0.00 0.09 0.02 -0.04 3.22 3.29 3gqbD1 TYR 411 H 0.12 0.32 0.06 -0.55 8.29 8.24 3gqbD1 TYR 411 HA -0.00 0.13 0.60 -0.75 4.56 4.54 3gqbD1 TYR 411 HB2 -0.02 -0.03 0.06 -0.04 3.06 3.02 3gqbD1 TYR 411 HB3 -0.02 0.04 -0.06 -0.04 2.98 2.90 3gqbD1 TYR 411 HD2 -0.10 0.02 -0.05 -0.04 7.15 6.98 3gqbD1 TYR 411 HE2 -0.12 -0.02 -0.04 -0.04 6.85 6.62 3gqbD1 LEU 412 H 0.13 0.11 -0.82 -0.55 8.37 7.24 3gqbD1 LEU 412 HA 0.09 0.14 0.61 -0.75 4.35 4.44 3gqbD1 LEU 412 HB2 0.07 0.24 0.14 -0.04 1.64 2.04 3gqbD1 LEU 412 HB3 0.07 0.24 0.16 -0.04 1.64 2.06 3gqbD1 LEU 412 HG 0.04 -0.07 -0.04 -0.04 1.64 1.53 3gqbD1 LEU 412 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 3gqbD1 LEU 412 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 3gqbD1 GLN 413 H 0.10 0.39 0.07 -0.55 8.47 8.48 3gqbD1 GLN 413 HA 0.08 0.01 0.59 -0.75 4.36 4.29 3gqbD1 GLN 413 HB2 0.09 0.10 0.15 -0.04 2.15 2.44 3gqbD1 GLN 413 HB3 0.09 0.00 0.14 -0.04 2.02 2.21 3gqbD1 GLN 413 HG2 0.06 -0.00 0.06 -0.04 2.40 2.48 3gqbD1 GLN 413 HG3 0.06 -0.04 0.07 -0.04 2.39 2.43 3gqbD1 GLN 413 HE21 0.04 -0.01 0.07 -0.04 6.97 7.02 3gqbD1 GLN 413 HE22 0.04 -0.07 0.01 -0.04 7.69 7.64 3gqbD1 PHE 414 H 0.26 0.16 -0.84 -0.55 8.34 7.36 3gqbD1 PHE 414 HA 0.11 0.11 0.62 -0.75 4.62 4.70 3gqbD1 PHE 414 HB2 0.02 0.11 0.06 -0.04 3.15 3.30 3gqbD1 PHE 414 HB3 0.08 0.11 0.00 -0.04 3.06 3.21 3gqbD1 PHE 414 HD2 0.06 0.17 -0.07 -0.04 7.28 7.39 3gqbD1 PHE 414 HE2 -0.06 -0.02 -0.55 -0.04 7.38 6.72 3gqbD1 PHE 414 HZ -0.08 -0.05 -0.09 -0.04 7.32 7.06 3gqbD1 ALA 415 H 0.18 0.36 -0.28 -0.55 8.40 8.12 3gqbD1 ALA 415 HA 0.29 0.12 0.75 -0.75 4.34 4.75 3gqbD1 ALA 415 HB3 0.04 0.06 0.11 -0.04 1.41 1.58 3gqbD1 ASP 416 H 0.09 0.29 0.02 -0.55 8.40 8.25 3gqbD1 ASP 416 HA 0.06 0.07 0.42 -0.75 4.63 4.42 3gqbD1 ASP 416 HB2 0.04 0.06 0.11 -0.04 2.71 2.88 3gqbD1 ASP 416 HB3 0.01 0.01 0.06 -0.04 2.70 2.74 3gqbD1 ALA 417 H 0.06 0.32 -0.24 -0.55 8.40 7.99 3gqbD1 ALA 417 HA -0.18 0.05 0.46 -0.75 4.34 3.92 3gqbD1 ALA 417 HB3 0.19 0.05 0.05 -0.04 1.41 1.66 3gqbD1 PHE 418 H 0.06 0.25 -0.43 -0.55 8.34 7.67 3gqbD1 PHE 418 HA -0.12 -0.01 0.57 -0.75 4.62 4.32 3gqbD1 PHE 418 HB2 -0.62 0.26 0.19 -0.04 3.15 2.95 3gqbD1 PHE 418 HB3 -0.14 0.07 0.12 -0.04 3.06 3.06 3gqbD1 PHE 418 HD2 -0.65 0.03 -0.09 -0.04 7.28 6.53 3gqbD1 PHE 418 HE2 -0.84 -0.03 -0.02 -0.04 7.38 6.45 3gqbD1 PHE 418 HZ -0.37 -0.01 -0.04 -0.04 7.32 6.85 3gqbD1 GLU 419 H 0.12 0.38 -0.45 -0.55 8.60 8.10 3gqbD1 GLU 419 HA -0.02 -0.01 0.61 -0.75 4.29 4.12 3gqbD1 GLU 419 HB2 0.05 0.26 0.22 -0.04 2.09 2.58 3gqbD1 GLU 419 HB3 0.02 0.00 -0.01 -0.04 1.99 1.96 3gqbD1 GLU 419 HG2 0.13 -0.07 -0.02 -0.04 2.34 2.35 3gqbD1 GLU 419 HG3 0.26 -0.05 -0.01 -0.04 2.34 2.50 3gqbD1 ARG 420 H -0.12 0.44 0.11 -0.55 8.46 8.34 3gqbD1 ARG 420 HA -0.17 0.03 0.24 -0.75 4.34 3.69 3gqbD1 ARG 420 HB2 -0.25 0.02 0.13 -0.04 1.90 1.75 3gqbD1 ARG 420 HB3 -0.66 -0.03 0.09 -0.04 1.80 1.16 3gqbD1 ARG 420 HG2 -0.45 -0.05 -0.01 -0.04 1.67 1.12 3gqbD1 ARG 420 HG3 -0.71 0.04 -0.09 -0.04 1.67 0.87 3gqbD1 ARG 420 HD2 -0.14 -0.03 0.02 -0.04 3.22 3.03 3gqbD1 ARG 420 HD3 -0.16 0.06 0.09 -0.04 3.22 3.17 3gqbD1 PHE 421 H -0.12 0.33 -0.51 -0.55 8.34 7.49 3gqbD1 PHE 421 HA -0.04 0.24 0.92 -0.75 4.62 4.99 3gqbD1 PHE 421 HB2 -0.02 0.06 0.06 -0.04 3.15 3.21 3gqbD1 PHE 421 HB3 -0.01 -0.06 -0.07 -0.04 3.06 2.88 3gqbD1 PHE 421 HD2 -0.01 0.05 -0.05 -0.04 7.28 7.24 3gqbD1 PHE 421 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.29 3gqbD1 PHE 421 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.22 3gqbD1 PHE 422 H 0.04 0.15 -0.03 -0.55 8.34 7.95 3gqbD1 PHE 422 HA -0.19 -0.00 0.40 -0.75 4.62 4.07 3gqbD1 PHE 422 HB2 -0.51 -0.06 0.15 -0.04 3.15 2.69 3gqbD1 PHE 422 HB3 -1.20 0.28 0.32 -0.04 3.06 2.42 3gqbD1 PHE 422 HD2 -0.56 0.02 -0.10 -0.04 7.28 6.61 3gqbD1 PHE 422 HE2 -0.09 0.04 -0.13 -0.04 7.38 7.15 3gqbD1 PHE 422 HZ -0.06 0.01 -0.18 -0.04 7.32 7.05 3gqbD1 ILE 423 H -0.28 0.60 0.26 -0.55 8.25 8.28 3gqbD1 ILE 423 HA -0.21 -0.10 0.37 -0.75 4.18 3.48 3gqbD1 ILE 423 HB -0.08 0.02 0.21 -0.04 1.89 2.00 3gqbD1 ILE 423 HG12 -0.06 -0.03 0.11 -0.04 1.49 1.47 3gqbD1 ILE 423 HG13 -0.44 0.17 0.11 -0.04 1.21 1.01 3gqbD1 ILE 423 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.69 3gqbD1 ILE 423 HD13 0.14 -0.03 0.01 -0.04 0.88 0.96 3gqbD1 ASN 424 H -0.10 0.57 -0.46 -0.55 8.53 7.99 3gqbD1 ASN 424 HA -0.05 0.08 0.52 -0.75 4.76 4.56 3gqbD1 ASN 424 HB2 -0.04 -0.14 -0.18 -0.04 2.88 2.49 3gqbD1 ASN 424 HB3 -0.06 0.18 0.00 -0.04 2.79 2.86 3gqbD1 ASN 424 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.92 3gqbD1 ASN 424 HD22 -0.04 0.18 0.08 -0.04 7.74 7.91 3gqbD1 GLN 425 H -0.09 0.29 0.26 -0.55 8.47 8.38 3gqbD1 GLN 425 HA -0.02 0.24 0.88 -0.75 4.36 4.70 3gqbD1 GLN 425 HB2 -0.08 -0.10 0.14 -0.04 2.15 2.07 3gqbD1 GLN 425 HB3 -0.15 0.16 -0.00 -0.04 2.02 1.99 3gqbD1 GLN 425 HG2 -0.13 0.07 0.08 -0.04 2.40 2.38 3gqbD1 GLN 425 HG3 -0.06 -0.01 -0.28 -0.04 2.39 2.00 3gqbD1 GLN 425 HE21 -0.12 0.32 0.51 -0.04 6.97 7.64 3gqbD1 GLN 425 HE22 -0.08 0.42 0.11 -0.04 7.69 8.10 3gqbD1 GLY 426 H 0.06 0.46 0.14 -0.55 8.43 8.54 3gqbD1 GLY 426 HA2 0.35 0.00 0.27 -0.51 4.01 4.13 3gqbD1 GLY 426 HA3 0.10 -0.02 0.37 -0.51 4.01 3.95 3gqbD1 GLN 427 H 0.06 0.14 0.24 -0.55 8.47 8.36 3gqbD1 GLN 427 HA 0.11 0.20 0.78 -0.75 4.36 4.69 3gqbD1 GLN 427 HB2 0.02 -0.02 0.05 -0.04 2.15 2.16 3gqbD1 GLN 427 HB3 0.03 0.02 0.14 -0.04 2.02 2.16 3gqbD1 GLN 427 HG2 0.05 -0.08 -0.32 -0.04 2.40 2.01 3gqbD1 GLN 427 HG3 -0.00 -0.02 -0.06 -0.04 2.39 2.27 3gqbD1 GLN 427 HE21 0.04 -0.03 -0.08 -0.04 6.97 6.86 3gqbD1 GLN 427 HE22 -0.17 -0.04 -0.13 -0.04 7.69 7.31 3gqbD1 GLN 428 H 0.01 0.51 0.04 -0.55 8.47 8.49 3gqbD1 GLN 428 HA -0.01 0.01 0.58 -0.75 4.36 4.18 3gqbD1 GLN 428 HB2 -0.03 0.01 0.10 -0.04 2.15 2.19 3gqbD1 GLN 428 HB3 -0.02 -0.06 -0.03 -0.04 2.02 1.87 3gqbD1 GLN 428 HG2 -0.00 -0.06 0.06 -0.04 2.40 2.35 3gqbD1 GLN 428 HG3 0.00 0.17 0.19 -0.04 2.39 2.71 3gqbD1 GLN 428 HE21 0.02 0.02 0.07 -0.04 6.97 7.04 3gqbD1 GLN 428 HE22 0.01 0.03 0.06 -0.04 7.69 7.75 3gqbD1 ASN 429 H -0.02 0.13 0.13 -0.55 8.53 8.22 3gqbD1 ASN 429 HA -0.04 0.23 0.85 -0.75 4.76 5.05 3gqbD1 ASN 429 HB2 -0.03 0.08 0.07 -0.04 2.88 2.96 3gqbD1 ASN 429 HB3 -0.03 -0.07 0.20 -0.04 2.79 2.85 3gqbD1 ASN 429 HD21 -0.05 0.16 -0.03 -0.04 7.03 7.07 3gqbD1 ASN 429 HD22 -0.04 -0.02 0.01 -0.04 7.74 7.65 3gqbD1 ARG 430 H -0.06 0.63 0.04 -0.55 8.46 8.51 3gqbD1 ARG 430 HA -0.04 0.04 0.56 -0.75 4.34 4.14 3gqbD1 ARG 430 HB2 -0.10 0.07 0.00 -0.04 1.90 1.83 3gqbD1 ARG 430 HB3 -0.08 -0.08 -0.18 -0.04 1.80 1.42 3gqbD1 ARG 430 HG2 -0.06 -0.03 -0.11 -0.04 1.67 1.43 3gqbD1 ARG 430 HG3 -0.07 0.04 -0.17 -0.04 1.67 1.43 3gqbD1 ARG 430 HD2 -0.18 -0.07 0.00 -0.04 3.22 2.93 3gqbD1 ARG 430 HD3 -0.15 -0.07 -0.10 -0.04 3.22 2.85 3gqbD1 SER 431 H -0.02 0.17 0.17 -0.55 8.46 8.23 3gqbD1 SER 431 HA -0.01 0.19 0.52 -0.75 4.49 4.44 3gqbD1 SER 431 HB2 0.01 0.02 0.10 -0.04 3.95 4.05 3gqbD1 SER 431 HB3 -0.01 0.20 0.12 -0.04 3.93 4.20 3gqbD1 ILE 432 H 0.08 0.26 0.10 -0.55 8.25 8.13 3gqbD1 ILE 432 HA 0.01 0.08 0.29 -0.75 4.18 3.80 3gqbD1 ILE 432 HB 0.27 0.08 0.10 -0.04 1.89 2.30 3gqbD1 ILE 432 HG12 0.18 0.08 -0.06 -0.04 1.49 1.65 3gqbD1 ILE 432 HG13 -0.23 0.01 -0.02 -0.04 1.21 0.93 3gqbD1 ILE 432 HG23 -0.02 0.00 -0.11 -0.04 0.93 0.77 3gqbD1 ILE 432 HD13 -0.28 -0.01 -0.03 -0.04 0.88 0.52 3gqbD1 GLU 433 H 0.01 0.12 -0.31 -0.55 8.60 7.87 3gqbD1 GLU 433 HA -0.02 0.08 0.41 -0.75 4.29 4.00 3gqbD1 GLU 433 HB2 0.01 -0.01 0.03 -0.04 2.09 2.07 3gqbD1 GLU 433 HB3 0.01 0.07 -0.05 -0.04 1.99 1.98 3gqbD1 GLU 433 HG2 0.01 0.08 -0.03 -0.04 2.34 2.36 3gqbD1 GLU 433 HG3 -0.01 -0.03 -0.05 -0.04 2.34 2.21 3gqbD1 GLU 434 H -0.01 0.12 -0.18 -0.55 8.60 7.99 3gqbD1 GLU 434 HA 0.01 0.07 0.41 -0.75 4.29 4.02 3gqbD1 GLU 434 HB2 -0.03 0.08 0.05 -0.04 2.09 2.15 3gqbD1 GLU 434 HB3 -0.02 0.06 0.04 -0.04 1.99 2.02 3gqbD1 GLU 434 HG2 -0.00 0.02 0.02 -0.04 2.34 2.34 3gqbD1 GLU 434 HG3 -0.01 -0.10 0.09 -0.04 2.34 2.28 3gqbD1 SER 435 H -0.03 0.53 -0.34 -0.55 8.46 8.07 3gqbD1 SER 435 HA -0.05 0.08 0.45 -0.75 4.49 4.22 3gqbD1 SER 435 HB2 -0.05 0.10 0.00 -0.04 3.95 3.97 3gqbD1 SER 435 HB3 -0.07 -0.05 -0.02 -0.04 3.93 3.74 3gqbD1 LEU 436 H -0.02 0.49 -0.22 -0.55 8.37 8.08 3gqbD1 LEU 436 HA -0.01 0.06 0.53 -0.75 4.35 4.17 3gqbD1 LEU 436 HB2 -0.04 0.10 0.14 -0.04 1.64 1.81 3gqbD1 LEU 436 HB3 0.01 -0.06 0.03 -0.04 1.64 1.58 3gqbD1 LEU 436 HG -0.21 0.10 0.00 -0.04 1.64 1.50 3gqbD1 LEU 436 HD13 -0.21 -0.05 -0.03 -0.04 0.93 0.60 3gqbD1 LEU 436 HD23 -0.22 0.00 -0.05 -0.04 0.89 0.58 3gqbD1 GLN 437 H 0.06 0.33 -0.29 -0.55 8.47 8.01 3gqbD1 GLN 437 HA 0.19 0.11 0.66 -0.75 4.36 4.57 3gqbD1 GLN 437 HB2 0.06 0.05 0.07 -0.04 2.15 2.28 3gqbD1 GLN 437 HB3 0.04 0.07 0.14 -0.04 2.02 2.23 3gqbD1 GLN 437 HG2 0.06 0.00 -0.13 -0.04 2.40 2.29 3gqbD1 GLN 437 HG3 0.06 0.00 -0.00 -0.04 2.39 2.41 3gqbD1 GLN 437 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.88 3gqbD1 GLN 437 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 3gqbD1 ILE 438 H 0.06 0.57 -0.04 -0.55 8.25 8.29 3gqbD1 ILE 438 HA 0.04 0.06 0.39 -0.75 4.18 3.91 3gqbD1 ILE 438 HB 0.10 0.07 0.10 -0.04 1.89 2.11 3gqbD1 ILE 438 HG12 -0.03 -0.02 -0.01 -0.04 1.49 1.39 3gqbD1 ILE 438 HG13 0.00 0.02 0.09 -0.04 1.21 1.28 3gqbD1 ILE 438 HG23 0.11 0.01 -0.21 -0.04 0.93 0.80 3gqbD1 ILE 438 HD13 -0.04 0.01 -0.06 -0.04 0.88 0.75 3gqbD1 ALA 439 H 0.13 0.44 -0.31 -0.55 8.40 8.10 3gqbD1 ALA 439 HA -0.02 0.02 0.34 -0.75 4.34 3.93 3gqbD1 ALA 439 HB3 -0.05 0.05 0.06 -0.04 1.41 1.42 3gqbD1 TRP 440 H 0.23 0.30 -0.58 -0.55 7.97 7.37 3gqbD1 TRP 440 HA 0.08 -0.04 0.40 -0.75 4.62 4.30 3gqbD1 TRP 440 HB2 0.03 0.14 0.24 -0.04 3.23 3.60 3gqbD1 TRP 440 HB3 0.08 0.23 0.05 -0.04 3.23 3.55 3gqbD1 TRP 440 HD1 -0.19 0.21 0.05 -0.04 7.22 7.25 3gqbD1 TRP 440 HE1 -0.45 -0.16 -0.06 -0.04 10.20 9.49 3gqbD1 TRP 440 HE3 0.19 0.05 0.00 -0.04 7.59 7.79 3gqbD1 TRP 440 HZ2 0.15 -0.11 -0.18 -0.04 7.44 7.26 3gqbD1 TRP 440 HZ3 0.36 0.00 -0.07 -0.04 7.13 7.38 3gqbD1 TRP 440 HH2 0.16 -0.08 -0.17 -0.04 7.19 7.06 3gqbD1 ALA 441 H 0.17 0.40 -0.18 -0.55 8.40 8.25 3gqbD1 ALA 441 HA 0.09 0.13 0.71 -0.75 4.34 4.51 3gqbD1 ALA 441 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 3gqbD1 LEU 442 H 0.11 0.44 -0.26 -0.55 8.37 8.11 3gqbD1 LEU 442 HA 0.13 0.07 0.68 -0.75 4.35 4.48 3gqbD1 LEU 442 HB2 0.05 0.09 0.15 -0.04 1.64 1.90 3gqbD1 LEU 442 HB3 -0.10 -0.05 -0.00 -0.04 1.64 1.45 3gqbD1 LEU 442 HG 0.07 0.13 -0.06 -0.04 1.64 1.73 3gqbD1 LEU 442 HD13 0.05 -0.04 -0.11 -0.04 0.93 0.79 3gqbD1 LEU 442 HD23 0.14 -0.01 -0.16 -0.04 0.89 0.82 3gqbD1 LEU 443 H 0.17 0.62 0.03 -0.55 8.37 8.64 3gqbD1 LEU 443 HA 0.21 -0.01 0.35 -0.75 4.35 4.15 3gqbD1 LEU 443 HB2 0.10 0.09 0.16 -0.04 1.64 1.95 3gqbD1 LEU 443 HB3 0.06 -0.06 -0.05 -0.04 1.64 1.56 3gqbD1 LEU 443 HG -0.12 0.23 0.06 -0.04 1.64 1.76 3gqbD1 LEU 443 HD13 -0.98 -0.03 -0.08 -0.04 0.93 -0.20 3gqbD1 LEU 443 HD23 -0.08 -0.03 -0.07 -0.04 0.89 0.67 3gqbD1 SER 444 H 0.17 0.44 -0.24 -0.55 8.46 8.29 3gqbD1 SER 444 HA 0.10 0.03 0.13 -0.75 4.49 4.00 3gqbD1 SER 444 HB2 -0.15 0.03 0.08 -0.04 3.95 3.86 3gqbD1 SER 444 HB3 -0.73 -0.05 0.15 -0.04 3.93 3.26 3gqbD1 MET 445 H 0.12 0.27 -1.03 -0.55 8.47 7.30 3gqbD1 MET 445 HA 0.04 -0.02 0.59 -0.75 4.52 4.38 3gqbD1 MET 445 HB2 0.26 0.23 0.11 -0.04 2.15 2.71 3gqbD1 MET 445 HB3 0.12 -0.11 -0.04 -0.04 2.03 1.96 3gqbD1 MET 445 HG2 0.09 -0.10 0.03 -0.04 2.63 2.61 3gqbD1 MET 445 HG3 0.11 0.11 0.00 -0.04 2.56 2.75 3gqbD1 MET 445 HE3 0.13 -0.03 0.00 -0.04 2.10 2.16 3gqbD1 LEU 446 H -0.04 0.64 0.15 -0.55 8.37 8.59 3gqbD1 LEU 446 HA -0.17 -0.00 0.54 -0.75 4.35 3.96 3gqbD1 LEU 446 HB2 -0.12 0.01 -0.11 -0.04 1.64 1.37 3gqbD1 LEU 446 HB3 -0.37 -0.11 0.05 -0.04 1.64 1.17 3gqbD1 LEU 446 HG -0.43 0.21 0.16 -0.04 1.64 1.53 3gqbD1 LEU 446 HD13 -0.44 -0.03 -0.06 -0.04 0.93 0.36 3gqbD1 LEU 446 HD23 -0.90 -0.02 -0.05 -0.04 0.89 -0.11 3gqbD1 PRO 447 HA 0.12 0.19 0.52 -0.51 4.44 4.77 3gqbD1 PRO 447 HB2 -0.01 -0.12 -0.05 -0.04 2.28 2.06 3gqbD1 PRO 447 HB3 0.02 0.03 0.10 -0.04 2.02 2.12 3gqbD1 PRO 447 HG2 -0.03 -0.03 0.05 -0.04 2.03 1.98 3gqbD1 PRO 447 HG3 -0.01 0.12 0.04 -0.04 2.03 2.15 3gqbD1 PRO 447 HD2 -0.14 0.01 0.15 -0.04 3.68 3.66 3gqbD1 PRO 447 HD3 -0.12 0.21 0.21 -0.04 3.65 3.90 3gqbD1 GLN 448 H -0.01 0.15 0.11 -0.55 8.47 8.17 3gqbD1 GLN 448 HA -0.27 0.15 0.23 -0.75 4.36 3.71 3gqbD1 GLN 448 HB2 -0.11 -0.05 0.12 -0.04 2.15 2.07 3gqbD1 GLN 448 HB3 -0.18 0.03 -0.04 -0.04 2.02 1.79 3gqbD1 GLN 448 HG2 -1.07 0.04 -0.02 -0.04 2.40 1.30 3gqbD1 GLN 448 HG3 -0.29 0.03 0.04 -0.04 2.39 2.14 3gqbD1 GLN 448 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.89 3gqbD1 GLN 448 HE22 0.05 0.04 -0.02 -0.04 7.69 7.72 3gqbD1 GLY 449 H -0.04 0.07 -0.12 -0.55 8.43 7.80 3gqbD1 GLY 449 HA2 -0.02 0.11 0.28 -0.51 4.01 3.86 3gqbD1 GLY 449 HA3 -0.02 -0.00 0.24 -0.51 4.01 3.73 3gqbD1 GLU 450 H -0.03 0.30 -0.69 -0.55 8.60 7.64 3gqbD1 GLU 450 HA 0.03 0.11 0.60 -0.75 4.29 4.27 3gqbD1 GLU 450 HB2 -0.08 0.22 -0.03 -0.04 2.09 2.16 3gqbD1 GLU 450 HB3 0.04 -0.04 0.02 -0.04 1.99 1.98 3gqbD1 GLU 450 HG2 0.02 -0.03 -0.19 -0.04 2.34 2.10 3gqbD1 GLU 450 HG3 -0.04 -0.02 -0.09 -0.04 2.34 2.15 3gqbD1 LEU 451 H -0.02 0.35 -0.17 -0.55 8.37 7.99 3gqbD1 LEU 451 HA -0.02 0.02 0.60 -0.75 4.35 4.20 3gqbD1 LEU 451 HB2 0.03 0.06 0.19 -0.04 1.64 1.88 3gqbD1 LEU 451 HB3 0.03 -0.08 0.03 -0.04 1.64 1.57 3gqbD1 LEU 451 HG 0.01 0.09 -0.02 -0.04 1.64 1.67 3gqbD1 LEU 451 HD13 0.08 0.00 -0.05 -0.04 0.93 0.93 3gqbD1 LEU 451 HD23 0.04 0.01 -0.14 -0.04 0.89 0.76 3gqbD1 LYS 452 H 0.00 0.31 0.08 -0.55 8.42 8.26 3gqbD1 LYS 452 HA 0.01 0.19 0.36 -0.75 4.32 4.13 3gqbD1 LYS 452 HB2 0.00 -0.02 0.03 -0.04 1.87 1.85 3gqbD1 LYS 452 HB3 0.00 -0.03 0.04 -0.04 1.79 1.77 3gqbD1 LYS 452 HG2 0.01 0.07 -0.07 -0.04 1.46 1.43 3gqbD1 LYS 452 HG3 0.01 0.11 -0.17 -0.04 1.46 1.38 3gqbD1 LYS 452 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 3gqbD1 LYS 452 HD3 0.00 -0.04 0.01 -0.04 1.68 1.60 3gqbD1 LYS 452 HE2 0.03 0.07 0.07 -0.04 2.99 3.12 3gqbD1 LYS 452 HE3 0.01 -0.06 0.01 -0.04 2.99 2.91 3gqbD1 ARG 453 H 0.01 0.07 -0.08 -0.55 8.46 7.91 3gqbD1 ARG 453 HA 0.02 0.17 0.58 -0.75 4.34 4.36 3gqbD1 ARG 453 HB2 0.01 0.04 0.01 -0.04 1.90 1.92 3gqbD1 ARG 453 HB3 0.02 0.02 0.13 -0.04 1.80 1.92 3gqbD1 ARG 453 HG2 0.00 -0.11 -0.00 -0.04 1.67 1.51 3gqbD1 ARG 453 HG3 0.00 0.04 -0.12 -0.04 1.67 1.55 3gqbD1 ARG 453 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 3gqbD1 ARG 453 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 3gqbD1 ILE 454 H 0.05 0.29 -0.71 -0.55 8.25 7.32 3gqbD1 ILE 454 HA 0.13 0.10 0.88 -0.75 4.18 4.53 3gqbD1 ILE 454 HB 0.14 0.12 -0.11 -0.04 1.89 2.00 3gqbD1 ILE 454 HG12 0.02 0.03 -0.45 -0.04 1.49 1.04 3gqbD1 ILE 454 HG13 0.02 -0.19 -0.44 -0.04 1.21 0.56 3gqbD1 ILE 454 HG23 0.35 0.02 -0.13 -0.04 0.93 1.12 3gqbD1 ILE 454 HD13 -0.09 0.02 -0.12 -0.04 0.88 0.65 3gqbD1 SER 455 H 0.18 0.11 0.11 -0.55 8.46 8.31 3gqbD1 SER 455 HA 0.03 0.12 0.48 -0.75 4.49 4.36 3gqbD1 SER 455 HB2 -0.05 0.03 0.10 -0.04 3.95 3.99 3gqbD1 SER 455 HB3 0.03 0.09 0.15 -0.04 3.93 4.16 3gqbD1 LYS 456 H 0.00 0.17 0.18 -0.55 8.42 8.22 3gqbD1 LYS 456 HA 0.02 0.17 0.18 -0.75 4.32 3.94 3gqbD1 LYS 456 HB2 -0.01 -0.04 0.15 -0.04 1.87 1.93 3gqbD1 LYS 456 HB3 -0.02 0.02 -0.05 -0.04 1.79 1.70 3gqbD1 LYS 456 HG2 -0.00 0.10 0.08 -0.04 1.46 1.60 3gqbD1 LYS 456 HG3 -0.01 0.01 0.05 -0.04 1.46 1.47 3gqbD1 LYS 456 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.61 3gqbD1 LYS 456 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.63 3gqbD1 LYS 456 HE2 -0.02 0.07 -0.04 -0.04 2.99 2.96 3gqbD1 LYS 456 HE3 -0.01 0.01 0.00 -0.04 2.99 2.94 3gqbD1 ASP 457 H -0.05 0.03 -0.29 -0.55 8.40 7.54 3gqbD1 ASP 457 HA -0.03 0.10 0.46 -0.75 4.63 4.41 3gqbD1 ASP 457 HB2 -0.06 0.05 -0.03 -0.04 2.71 2.63 3gqbD1 ASP 457 HB3 -0.06 0.03 0.05 -0.04 2.70 2.68 3gqbD1 HIS 458 H -0.06 0.16 -0.04 -0.55 8.41 7.92 3gqbD1 HIS 458 HA 0.12 -0.00 0.31 -0.75 4.63 4.30 3gqbD1 HIS 458 HB2 0.24 0.16 0.08 -0.04 3.26 3.70 3gqbD1 HIS 458 HB3 0.48 0.00 -0.06 -0.04 3.20 3.57 3gqbD1 HIS 458 HD2 0.22 0.00 -0.02 -0.04 6.97 7.12 3gqbD1 HIS 458 HE1 0.09 0.08 0.09 -0.04 7.75 7.97 3gqbD1 ILE 459 H 0.25 0.28 -0.44 -0.55 8.25 7.79 3gqbD1 ILE 459 HA 0.33 0.01 0.35 -0.75 4.18 4.11 3gqbD1 ILE 459 HB 0.01 0.29 0.10 -0.04 1.89 2.24 3gqbD1 ILE 459 HG12 0.20 -0.00 -0.04 -0.04 1.49 1.61 3gqbD1 ILE 459 HG13 0.27 -0.11 -0.15 -0.04 1.21 1.18 3gqbD1 ILE 459 HG23 -0.24 -0.01 -0.11 -0.04 0.93 0.53 3gqbD1 ILE 459 HD13 0.03 0.03 -0.08 -0.04 0.88 0.82 3gqbD1 GLY 460 H -0.04 0.32 -0.03 -0.55 8.43 8.14 3gqbD1 GLY 460 HA2 -0.05 -0.03 0.26 -0.51 4.01 3.68 3gqbD1 GLY 460 HA3 -0.07 0.03 0.32 -0.51 4.01 3.78 3gqbD1 LYS 461 H -0.20 0.37 -0.51 -0.55 8.42 7.52 3gqbD1 LYS 461 HA -0.32 0.07 0.60 -0.75 4.32 3.91 3gqbD1 LYS 461 HB2 -0.65 0.25 0.21 -0.04 1.87 1.63 3gqbD1 LYS 461 HB3 -1.31 -0.06 -0.02 -0.04 1.79 0.37 3gqbD1 LYS 461 HG2 -0.24 0.00 -0.03 -0.04 1.46 1.15 3gqbD1 LYS 461 HG3 -0.15 -0.00 -0.11 -0.04 1.46 1.16 3gqbD1 LYS 461 HD2 -0.09 -0.03 -0.04 -0.04 1.69 1.49 3gqbD1 LYS 461 HD3 -0.15 -0.07 -0.02 -0.04 1.68 1.40 3gqbD1 LYS 461 HE2 -0.83 0.04 -0.04 -0.04 2.99 2.13 3gqbD1 LYS 461 HE3 -0.26 0.03 -0.01 -0.04 2.99 2.70 3gqbD1 TYR 462 H -0.67 0.49 0.15 -0.55 8.29 7.71 3gqbD1 TYR 462 HA -0.46 0.15 0.51 -0.75 4.56 4.01 3gqbD1 TYR 462 HB2 -3.37 0.04 0.01 -0.04 3.06 -0.30 3gqbD1 TYR 462 HB3 -1.48 0.01 0.11 -0.04 2.98 1.58 3gqbD1 TYR 462 HD2 -0.29 0.12 -0.02 -0.04 7.15 6.91 3gqbD1 TYR 462 HE2 0.00 -0.04 -0.02 -0.04 6.85 6.75 3gqbD1 TYR 463 H -0.28 0.27 -0.09 -0.55 8.29 7.64 3gqbD1 TYR 463 HA 0.05 0.17 0.63 -0.75 4.56 4.66 3gqbD1 TYR 463 HB2 -0.03 -0.07 0.06 -0.04 3.06 2.98 3gqbD1 TYR 463 HB3 -0.09 0.00 -0.08 -0.04 2.98 2.77 3gqbD1 TYR 463 HD2 0.26 -0.02 -0.18 -0.04 7.15 7.17 3gqbD1 TYR 463 HE2 0.08 0.04 -0.14 -0.04 6.85 6.79 3gqbD1 GLY 464 H -0.02 0.10 -0.23 -0.55 8.43 7.73 3gqbD1 GLY 464 HA2 -0.03 0.21 0.51 -0.51 4.01 4.19 3gqbD1 GLY 464 HA3 0.03 -0.00 0.11 -0.51 4.01 3.64