============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 28 0.840 10.125 12.306 45.420 -99.200 -91.000 PHE 32 1.000 -1.204 2.398 41.109 -99.200 -91.000 HIS 51 0.900 11.933 19.816 34.829 -99.200 -91.000 TRP 55 1.040 20.079 15.924 29.150 -99.200 -91.000 TRP6 55 1.020 19.312 14.672 27.292 -99.200 -91.000 PHE 62 1.000 19.290 19.505 20.763 -99.200 -91.000 HIS 68 0.900 12.707 21.326 10.328 -99.200 -91.000 HIS 72 0.900 13.732 14.324 12.413 -99.200 -91.000 TRP 78 1.040 8.603 11.703 22.438 -99.200 -91.000 TRP6 78 1.020 7.227 10.825 24.139 -99.200 -91.000 TRP 88 1.040 20.803 5.605 36.293 -99.200 -91.000 TRP6 88 1.020 22.932 4.611 36.273 -99.200 -91.000 HIS 93 0.900 14.541 0.268 43.552 -99.200 -91.000 PHE 99 1.000 6.878 3.658 34.987 -99.200 -91.000 PHE 120 1.000 5.018 -1.637 33.825 -99.200 -91.000 PHE 130 1.000 21.481 -0.214 30.315 -99.200 -91.000 PHE 140 1.000 21.396 7.328 32.453 -99.200 -91.000 TYR 154 0.840 21.875 7.778 9.812 -99.200 -91.000 PHE 156 1.000 18.468 16.026 11.065 -99.200 -91.000 HIS 169 0.900 27.578 20.032 15.211 -99.200 -91.000 HIS 171 0.900 26.694 10.856 11.260 -99.200 -91.000 HIS 183 0.900 39.742 9.482 29.416 -99.200 -91.000 HIS 196 0.900 38.177 -4.717 20.634 -99.200 -91.000 HIS 208 0.900 18.248 -5.530 22.630 -99.200 -91.000 HIS 211 0.900 11.160 -4.337 19.487 -99.200 -91.000 HIS 219 0.900 0.148 0.624 25.977 -99.200 -91.000 TYR 221 0.840 -2.245 6.867 17.078 -99.200 -91.000 TYR 232 0.840 -1.255 15.084 31.468 -99.200 -91.000 HIS 242 0.900 7.735 8.820 17.218 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gwqA1 SER 301 HA -0.02 -0.13 0.20 -0.75 4.49 3.78 1gwqA1 SER 301 HB2 -0.01 0.00 -0.04 -0.04 3.95 3.86 1gwqA1 SER 301 HB3 -0.01 0.03 -0.01 -0.04 3.93 3.90 1gwqA1 LYS 302 H -0.04 0.01 0.07 -0.55 8.42 7.90 1gwqA1 LYS 302 HA -0.03 0.09 0.60 -0.75 4.32 4.22 1gwqA1 LYS 302 HB2 -0.07 -0.06 0.10 -0.04 1.87 1.80 1gwqA1 LYS 302 HB3 -0.06 0.19 0.05 -0.04 1.79 1.93 1gwqA1 LYS 302 HG2 -0.05 -0.02 0.06 -0.04 1.46 1.41 1gwqA1 LYS 302 HG3 -0.05 -0.03 0.00 -0.04 1.46 1.34 1gwqA1 LYS 302 HD2 -0.09 -0.04 0.02 -0.04 1.69 1.54 1gwqA1 LYS 302 HD3 -0.11 0.02 0.03 -0.04 1.68 1.58 1gwqA1 LYS 302 HE2 -0.06 -0.03 0.02 -0.04 2.99 2.88 1gwqA1 LYS 302 HE3 -0.07 -0.04 0.01 -0.04 2.99 2.85 1gwqA1 LYS 303 H -0.02 0.04 0.13 -0.55 8.42 8.02 1gwqA1 LYS 303 HA -0.01 0.11 0.46 -0.75 4.32 4.12 1gwqA1 LYS 303 HB2 -0.01 -0.00 0.10 -0.04 1.87 1.92 1gwqA1 LYS 303 HB3 -0.01 0.02 0.10 -0.04 1.79 1.86 1gwqA1 LYS 303 HG2 -0.02 -0.07 0.10 -0.04 1.46 1.43 1gwqA1 LYS 303 HG3 -0.01 0.05 -0.07 -0.04 1.46 1.39 1gwqA1 LYS 303 HD2 -0.01 0.01 0.03 -0.04 1.69 1.69 1gwqA1 LYS 303 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1gwqA1 LYS 303 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 1gwqA1 LYS 303 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1gwqA1 ASN 304 H 0.00 0.08 0.10 -0.55 8.53 8.16 1gwqA1 ASN 304 HA 0.02 0.04 0.36 -0.75 4.76 4.43 1gwqA1 ASN 304 HB2 0.03 0.03 0.03 -0.04 2.88 2.93 1gwqA1 ASN 304 HB3 0.02 0.01 0.10 -0.04 2.79 2.88 1gwqA1 ASN 304 HD21 0.01 -0.04 -0.19 -0.04 7.03 6.77 1gwqA1 ASN 304 HD22 0.02 0.05 -0.19 -0.04 7.74 7.58 1gwqA1 SER 305 H 0.07 0.11 0.15 -0.55 8.46 8.24 1gwqA1 SER 305 HA 0.01 0.11 0.45 -0.75 4.49 4.29 1gwqA1 SER 305 HB2 0.02 0.11 0.13 -0.04 3.95 4.17 1gwqA1 SER 305 HB3 0.25 0.04 0.14 -0.04 3.93 4.32 1gwqA1 LEU 306 H 0.01 0.18 0.18 -0.55 8.37 8.20 1gwqA1 LEU 306 HA 0.01 0.14 0.36 -0.75 4.35 4.10 1gwqA1 LEU 306 HB2 0.01 -0.02 0.14 -0.04 1.64 1.72 1gwqA1 LEU 306 HB3 0.00 0.02 0.04 -0.04 1.64 1.67 1gwqA1 LEU 306 HG -0.00 0.04 0.07 -0.04 1.64 1.71 1gwqA1 LEU 306 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 1gwqA1 LEU 306 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1gwqA1 ALA 307 H 0.04 0.05 -0.22 -0.55 8.40 7.71 1gwqA1 ALA 307 HA 0.00 0.06 0.33 -0.75 4.34 3.98 1gwqA1 ALA 307 HB3 0.03 0.01 -0.08 -0.04 1.41 1.33 1gwqA1 LEU 308 H 0.03 0.49 -0.47 -0.55 8.37 7.86 1gwqA1 LEU 308 HA -0.01 0.13 0.59 -0.75 4.35 4.31 1gwqA1 LEU 308 HB2 0.02 0.08 -0.03 -0.04 1.64 1.67 1gwqA1 LEU 308 HB3 0.01 -0.01 0.08 -0.04 1.64 1.68 1gwqA1 LEU 308 HG 0.04 -0.11 -0.08 -0.04 1.64 1.44 1gwqA1 LEU 308 HD13 0.06 -0.01 0.02 -0.04 0.93 0.96 1gwqA1 LEU 308 HD23 -0.04 0.02 -0.20 -0.04 0.89 0.63 1gwqA1 SER 309 H 0.00 0.62 -0.20 -0.55 8.46 8.34 1gwqA1 SER 309 HA -0.00 0.14 0.68 -0.75 4.49 4.55 1gwqA1 SER 309 HB2 0.00 0.14 0.15 -0.04 3.95 4.20 1gwqA1 SER 309 HB3 -0.00 -0.07 0.01 -0.04 3.93 3.83 1gwqA1 LEU 310 H -0.01 0.16 -0.18 -0.55 8.37 7.80 1gwqA1 LEU 310 HA -0.02 -0.06 0.33 -0.75 4.35 3.85 1gwqA1 LEU 310 HB2 -0.02 0.09 -0.04 -0.04 1.64 1.63 1gwqA1 LEU 310 HB3 -0.02 -0.07 -0.10 -0.04 1.64 1.41 1gwqA1 LEU 310 HG -0.01 0.05 0.05 -0.04 1.64 1.69 1gwqA1 LEU 310 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.83 1gwqA1 LEU 310 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 1gwqA1 THR 311 H -0.03 0.01 0.17 -0.55 8.28 7.88 1gwqA1 THR 311 HA -0.06 0.25 0.56 -0.75 4.39 4.38 1gwqA1 THR 311 HB -0.10 -0.06 0.18 -0.04 4.32 4.31 1gwqA1 THR 311 HG23 -0.04 0.06 0.07 -0.04 1.22 1.26 1gwqA1 ALA 312 H -0.18 0.20 0.16 -0.55 8.40 8.03 1gwqA1 ALA 312 HA -0.06 0.14 0.41 -0.75 4.34 4.08 1gwqA1 ALA 312 HB3 -0.32 0.04 0.13 -0.04 1.41 1.22 1gwqA1 ASP 313 H -0.14 0.09 -0.04 -0.55 8.40 7.77 1gwqA1 ASP 313 HA 0.04 0.10 0.38 -0.75 4.63 4.39 1gwqA1 ASP 313 HB2 -0.02 -0.05 0.07 -0.04 2.71 2.67 1gwqA1 ASP 313 HB3 0.01 0.00 -0.01 -0.04 2.70 2.66 1gwqA1 GLN 314 H -0.04 0.02 -0.41 -0.55 8.47 7.49 1gwqA1 GLN 314 HA -0.01 0.10 0.45 -0.75 4.36 4.15 1gwqA1 GLN 314 HB2 -0.02 -0.02 0.11 -0.04 2.15 2.18 1gwqA1 GLN 314 HB3 -0.01 0.06 0.01 -0.04 2.02 2.04 1gwqA1 GLN 314 HG2 -0.01 0.07 0.01 -0.04 2.40 2.43 1gwqA1 GLN 314 HG3 -0.02 -0.07 0.02 -0.04 2.39 2.28 1gwqA1 GLN 314 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.95 1gwqA1 GLN 314 HE22 -0.01 0.03 -0.00 -0.04 7.69 7.66 1gwqA1 MET 315 H -0.02 0.45 -0.21 -0.55 8.47 8.14 1gwqA1 MET 315 HA -0.02 0.05 0.41 -0.75 4.52 4.21 1gwqA1 MET 315 HB2 -0.02 0.07 0.03 -0.04 2.15 2.19 1gwqA1 MET 315 HB3 -0.01 0.08 0.15 -0.04 2.03 2.20 1gwqA1 MET 315 HG2 -0.01 -0.01 -0.08 -0.04 2.63 2.48 1gwqA1 MET 315 HG3 -0.02 -0.03 -0.19 -0.04 2.56 2.29 1gwqA1 MET 315 HE3 -0.03 -0.01 0.06 -0.04 2.10 2.08 1gwqA1 VAL 316 H 0.00 0.47 -0.12 -0.55 8.24 8.04 1gwqA1 VAL 316 HA -0.00 0.03 0.42 -0.75 4.13 3.82 1gwqA1 VAL 316 HB 0.02 0.09 0.20 -0.04 2.12 2.40 1gwqA1 VAL 316 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 1gwqA1 VAL 316 HG23 0.02 0.01 0.04 -0.04 0.95 0.98 1gwqA1 SER 317 H 0.01 0.49 -0.11 -0.55 8.46 8.30 1gwqA1 SER 317 HA 0.01 -0.01 0.36 -0.75 4.49 4.10 1gwqA1 SER 317 HB2 0.00 0.08 0.03 -0.04 3.95 4.02 1gwqA1 SER 317 HB3 0.01 -0.03 0.04 -0.04 3.93 3.90 1gwqA1 ALA 318 H -0.00 0.49 -0.22 -0.55 8.40 8.12 1gwqA1 ALA 318 HA 0.00 0.01 0.52 -0.75 4.34 4.12 1gwqA1 ALA 318 HB3 -0.01 0.02 0.16 -0.04 1.41 1.53 1gwqA1 LEU 319 H 0.00 0.65 -0.04 -0.55 8.37 8.44 1gwqA1 LEU 319 HA 0.05 0.08 0.41 -0.75 4.35 4.14 1gwqA1 LEU 319 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.64 1gwqA1 LEU 319 HB3 0.05 -0.03 0.00 -0.04 1.64 1.62 1gwqA1 LEU 319 HG -0.01 0.19 0.08 -0.04 1.64 1.86 1gwqA1 LEU 319 HD13 -0.02 -0.03 -0.17 -0.04 0.93 0.67 1gwqA1 LEU 319 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.79 1gwqA1 LEU 320 H 0.01 0.63 -0.01 -0.55 8.37 8.46 1gwqA1 LEU 320 HA 0.02 -0.00 0.39 -0.75 4.35 4.00 1gwqA1 LEU 320 HB2 0.02 0.05 0.13 -0.04 1.64 1.79 1gwqA1 LEU 320 HB3 0.02 -0.04 -0.02 -0.04 1.64 1.56 1gwqA1 LEU 320 HG 0.00 0.25 0.04 -0.04 1.64 1.90 1gwqA1 LEU 320 HD13 0.01 -0.04 -0.10 -0.04 0.93 0.75 1gwqA1 LEU 320 HD23 -0.01 -0.03 -0.06 -0.04 0.89 0.75 1gwqA1 ASP 321 H 0.03 0.51 -0.14 -0.55 8.40 8.25 1gwqA1 ASP 321 HA 0.03 -0.04 0.42 -0.75 4.63 4.29 1gwqA1 ASP 321 HB2 0.02 -0.11 0.13 -0.04 2.71 2.71 1gwqA1 ASP 321 HB3 0.02 0.17 0.20 -0.04 2.70 3.05 1gwqA1 ALA 322 H 0.07 0.36 -0.36 -0.55 8.40 7.92 1gwqA1 ALA 322 HA 0.09 0.03 0.57 -0.75 4.34 4.27 1gwqA1 ALA 322 HB3 0.10 0.02 0.00 -0.04 1.41 1.49 1gwqA1 GLU 323 H 0.11 0.28 -0.28 -0.55 8.60 8.16 1gwqA1 GLU 323 HA 0.02 -0.06 0.38 -0.75 4.29 3.88 1gwqA1 GLU 323 HB2 0.04 0.15 0.12 -0.04 2.09 2.36 1gwqA1 GLU 323 HB3 0.01 0.06 -0.05 -0.04 1.99 1.96 1gwqA1 GLU 323 HG2 0.01 0.02 0.11 -0.04 2.34 2.44 1gwqA1 GLU 323 HG3 0.01 -0.11 0.04 -0.04 2.34 2.24 1gwqA1 PRO 324 HA 0.04 0.11 0.44 -0.51 4.44 4.52 1gwqA1 PRO 324 HB2 -0.03 0.09 -0.06 -0.04 2.28 2.24 1gwqA1 PRO 324 HB3 0.06 0.01 0.01 -0.04 2.02 2.06 1gwqA1 PRO 324 HG2 -0.09 0.01 -0.05 -0.04 2.03 1.85 1gwqA1 PRO 324 HG3 -0.22 -0.04 -0.01 -0.04 2.03 1.73 1gwqA1 PRO 324 HD2 -0.18 0.01 0.19 -0.04 3.68 3.65 1gwqA1 PRO 324 HD3 -0.35 0.13 0.16 -0.04 3.65 3.55 1gwqA1 PRO 325 HA -0.06 0.06 0.40 -0.51 4.44 4.32 1gwqA1 PRO 325 HB2 -0.27 0.04 -0.14 -0.04 2.28 1.88 1gwqA1 PRO 325 HB3 -0.13 -0.01 0.08 -0.04 2.02 1.91 1gwqA1 PRO 325 HG2 -0.95 -0.03 0.05 -0.04 2.03 1.06 1gwqA1 PRO 325 HG3 -0.20 0.04 0.07 -0.04 2.03 1.90 1gwqA1 PRO 325 HD2 -0.36 0.03 0.18 -0.04 3.68 3.49 1gwqA1 PRO 325 HD3 -0.10 0.19 0.21 -0.04 3.65 3.92 1gwqA1 ILE 326 H -0.01 0.05 0.15 -0.55 8.25 7.89 1gwqA1 ILE 326 HA 0.03 0.12 0.52 -0.75 4.18 4.09 1gwqA1 ILE 326 HB 0.06 -0.05 0.13 -0.04 1.89 1.98 1gwqA1 ILE 326 HG12 0.05 0.02 0.02 -0.04 1.49 1.54 1gwqA1 ILE 326 HG13 0.03 0.09 -0.03 -0.04 1.21 1.25 1gwqA1 ILE 326 HG23 0.15 -0.01 -0.09 -0.04 0.93 0.93 1gwqA1 ILE 326 HD13 0.05 -0.01 0.01 -0.04 0.88 0.89 1gwqA1 LEU 327 H 0.08 0.20 0.18 -0.55 8.37 8.29 1gwqA1 LEU 327 HA 0.12 0.23 1.02 -0.75 4.35 4.97 1gwqA1 LEU 327 HB2 0.10 -0.01 -0.05 -0.04 1.64 1.64 1gwqA1 LEU 327 HB3 0.12 -0.00 0.02 -0.04 1.64 1.74 1gwqA1 LEU 327 HG 0.07 0.14 -0.29 -0.04 1.64 1.52 1gwqA1 LEU 327 HD13 0.20 -0.01 -0.15 -0.04 0.93 0.93 1gwqA1 LEU 327 HD23 0.08 0.04 -0.17 -0.04 0.89 0.81 1gwqA1 TYR 328 H 0.22 0.21 0.13 -0.55 8.29 8.31 1gwqA1 TYR 328 HA 0.02 0.10 0.99 -0.75 4.56 4.93 1gwqA1 TYR 328 HB2 0.02 -0.01 0.04 -0.04 3.06 3.07 1gwqA1 TYR 328 HB3 0.02 0.17 -0.04 -0.04 2.98 3.08 1gwqA1 TYR 328 HD2 0.01 -0.01 -0.38 -0.04 7.15 6.73 1gwqA1 TYR 328 HE2 0.01 0.02 -0.09 -0.04 6.85 6.76 1gwqA1 SER 329 H 0.01 0.01 0.01 -0.55 8.46 7.95 1gwqA1 SER 329 HA 0.05 0.07 0.36 -0.75 4.49 4.22 1gwqA1 SER 329 HB2 0.02 -0.00 -0.03 -0.04 3.95 3.90 1gwqA1 SER 329 HB3 0.02 -0.01 -0.07 -0.04 3.93 3.83 1gwqA1 GLU 330 H 0.05 0.07 0.04 -0.55 8.60 8.22 1gwqA1 GLU 330 HA 0.06 0.18 0.32 -0.75 4.29 4.09 1gwqA1 GLU 330 HB2 0.04 0.05 0.04 -0.04 2.09 2.18 1gwqA1 GLU 330 HB3 0.04 -0.02 0.10 -0.04 1.99 2.07 1gwqA1 GLU 330 HG2 0.04 0.02 0.04 -0.04 2.34 2.41 1gwqA1 GLU 330 HG3 0.04 0.01 0.03 -0.04 2.34 2.38 1gwqA1 PRO 336 HA -0.45 -0.04 0.18 -0.51 4.44 3.62 1gwqA1 PRO 336 HB2 -0.06 0.02 -0.06 -0.04 2.28 2.13 1gwqA1 PRO 336 HB3 -0.05 -0.05 0.12 -0.04 2.02 2.00 1gwqA1 PRO 336 HG2 -0.05 -0.00 0.01 -0.04 2.03 1.95 1gwqA1 PRO 336 HG3 -0.06 -0.00 0.04 -0.04 2.03 1.97 1gwqA1 PRO 336 HD2 -0.09 -0.00 0.04 -0.04 3.68 3.59 1gwqA1 PRO 336 HD3 -0.11 0.01 0.05 -0.04 3.65 3.56 1gwqA1 PHE 337 H 0.02 0.16 0.12 -0.55 8.34 8.09 1gwqA1 PHE 337 HA -0.01 0.18 0.97 -0.75 4.62 5.01 1gwqA1 PHE 337 HB2 -0.01 0.00 0.03 -0.04 3.15 3.13 1gwqA1 PHE 337 HB3 -0.02 -0.03 -0.04 -0.04 3.06 2.94 1gwqA1 PHE 337 HD2 -0.01 -0.01 -0.09 -0.04 7.28 7.13 1gwqA1 PHE 337 HE2 -0.00 0.03 -0.02 -0.04 7.38 7.34 1gwqA1 PHE 337 HZ -0.00 0.05 -0.02 -0.04 7.32 7.31 1gwqA1 SER 338 H 0.12 0.09 0.20 -0.55 8.46 8.34 1gwqA1 SER 338 HA 0.05 0.27 0.85 -0.75 4.49 4.91 1gwqA1 SER 338 HB2 0.02 0.06 0.16 -0.04 3.95 4.15 1gwqA1 SER 338 HB3 0.03 0.11 0.00 -0.04 3.93 4.03 1gwqA1 GLU 339 H 0.02 0.22 0.22 -0.55 8.60 8.51 1gwqA1 GLU 339 HA 0.01 0.22 0.42 -0.75 4.29 4.18 1gwqA1 GLU 339 HB2 0.01 0.13 0.27 -0.04 2.09 2.46 1gwqA1 GLU 339 HB3 0.01 -0.04 0.21 -0.04 1.99 2.12 1gwqA1 GLU 339 HG2 0.01 0.03 -0.15 -0.04 2.34 2.18 1gwqA1 GLU 339 HG3 0.01 -0.06 0.20 -0.04 2.34 2.44 1gwqA1 ALA 340 H 0.02 0.09 -0.12 -0.55 8.40 7.84 1gwqA1 ALA 340 HA 0.02 0.13 0.49 -0.75 4.34 4.22 1gwqA1 ALA 340 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 1gwqA1 SER 341 H 0.05 0.10 -0.26 -0.55 8.46 7.82 1gwqA1 SER 341 HA 0.07 0.16 0.60 -0.75 4.49 4.56 1gwqA1 SER 341 HB2 0.05 0.08 0.11 -0.04 3.95 4.15 1gwqA1 SER 341 HB3 0.10 -0.44 0.27 -0.04 3.93 3.82 1gwqA1 MET 342 H 0.07 0.57 -0.03 -0.55 8.47 8.54 1gwqA1 MET 342 HA -0.01 0.09 0.53 -0.75 4.52 4.38 1gwqA1 MET 342 HB2 -0.07 -0.02 0.01 -0.04 2.15 2.02 1gwqA1 MET 342 HB3 -0.07 0.08 0.06 -0.04 2.03 2.06 1gwqA1 MET 342 HG2 -0.21 -0.02 -0.16 -0.04 2.63 2.20 1gwqA1 MET 342 HG3 -0.45 -0.03 0.02 -0.04 2.56 2.05 1gwqA1 MET 342 HE3 -0.19 -0.03 -0.15 -0.04 2.10 1.69 1gwqA1 MET 343 H 0.00 0.47 -0.01 -0.55 8.47 8.38 1gwqA1 MET 343 HA -0.00 -0.01 0.26 -0.75 4.52 4.01 1gwqA1 MET 343 HB2 0.03 0.14 0.07 -0.04 2.15 2.35 1gwqA1 MET 343 HB3 0.05 -0.01 -0.06 -0.04 2.03 1.96 1gwqA1 MET 343 HG2 0.02 0.01 0.09 -0.04 2.63 2.70 1gwqA1 MET 343 HG3 0.04 -0.01 0.01 -0.04 2.56 2.56 1gwqA1 MET 343 HE3 0.09 -0.00 -0.02 -0.04 2.10 2.12 1gwqA1 GLY 344 H 0.04 0.18 -0.74 -0.55 8.43 7.36 1gwqA1 GLY 344 HA2 0.12 0.03 0.51 -0.51 4.01 4.16 1gwqA1 GLY 344 HA3 0.08 0.12 0.30 -0.51 4.01 4.00 1gwqA1 LEU 345 H 0.03 0.41 -0.12 -0.55 8.37 8.14 1gwqA1 LEU 345 HA 0.02 0.01 0.46 -0.75 4.35 4.10 1gwqA1 LEU 345 HB2 -0.05 0.11 0.24 -0.04 1.64 1.90 1gwqA1 LEU 345 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.54 1gwqA1 LEU 345 HG 0.11 0.17 0.13 -0.04 1.64 2.02 1gwqA1 LEU 345 HD13 0.28 -0.01 0.01 -0.04 0.93 1.16 1gwqA1 LEU 345 HD23 0.07 -0.01 0.02 -0.04 0.89 0.92 1gwqA1 LEU 346 H -0.10 0.50 -0.07 -0.55 8.37 8.16 1gwqA1 LEU 346 HA -0.15 0.07 0.43 -0.75 4.35 3.94 1gwqA1 LEU 346 HB2 -0.09 0.05 0.03 -0.04 1.64 1.59 1gwqA1 LEU 346 HB3 -0.16 -0.00 0.02 -0.04 1.64 1.46 1gwqA1 LEU 346 HG -0.33 0.12 -0.04 -0.04 1.64 1.34 1gwqA1 LEU 346 HD13 -0.21 -0.00 -0.08 -0.04 0.93 0.60 1gwqA1 LEU 346 HD23 -1.39 -0.01 -0.06 -0.04 0.89 -0.61 1gwqA1 THR 347 H 0.01 0.43 -0.29 -0.55 8.28 7.88 1gwqA1 THR 347 HA 0.06 0.01 0.57 -0.75 4.39 4.27 1gwqA1 THR 347 HB 0.09 0.67 0.29 -0.04 4.32 5.33 1gwqA1 THR 347 HG23 0.33 -0.02 0.00 -0.04 1.22 1.50 1gwqA1 ASN 348 H -0.05 0.52 -0.13 -0.55 8.53 8.33 1gwqA1 ASN 348 HA -0.83 -0.02 0.47 -0.75 4.76 3.63 1gwqA1 ASN 348 HB2 -0.04 0.02 0.13 -0.04 2.88 2.96 1gwqA1 ASN 348 HB3 -0.04 0.10 0.18 -0.04 2.79 2.99 1gwqA1 ASN 348 HD21 -0.02 -0.00 0.01 -0.04 7.03 6.97 1gwqA1 ASN 348 HD22 -0.02 -0.01 0.03 -0.04 7.74 7.70 1gwqA1 LEU 349 H -0.05 0.42 -0.28 -0.55 8.37 7.92 1gwqA1 LEU 349 HA -0.01 0.03 0.35 -0.75 4.35 3.97 1gwqA1 LEU 349 HB2 0.02 -0.02 0.05 -0.04 1.64 1.64 1gwqA1 LEU 349 HB3 0.03 0.05 0.12 -0.04 1.64 1.80 1gwqA1 LEU 349 HG 0.08 0.00 -0.19 -0.04 1.64 1.50 1gwqA1 LEU 349 HD13 0.06 -0.02 -0.11 -0.04 0.93 0.81 1gwqA1 LEU 349 HD23 0.12 0.05 -0.12 -0.04 0.89 0.90 1gwqA1 ALA 350 H 0.01 0.50 -0.24 -0.55 8.40 8.12 1gwqA1 ALA 350 HA 0.10 0.04 0.34 -0.75 4.34 4.06 1gwqA1 ALA 350 HB3 0.16 0.02 0.10 -0.04 1.41 1.65 1gwqA1 ASP 351 H -0.15 0.65 -0.05 -0.55 8.40 8.30 1gwqA1 ASP 351 HA -0.12 -0.03 0.41 -0.75 4.63 4.14 1gwqA1 ASP 351 HB2 -0.19 0.04 0.15 -0.04 2.71 2.67 1gwqA1 ASP 351 HB3 -0.38 0.13 0.13 -0.04 2.70 2.54 1gwqA1 ARG 352 H -0.12 0.51 -0.18 -0.55 8.46 8.12 1gwqA1 ARG 352 HA -0.10 -0.05 0.46 -0.75 4.34 3.90 1gwqA1 ARG 352 HB2 -0.02 0.16 0.15 -0.04 1.90 2.15 1gwqA1 ARG 352 HB3 0.01 -0.02 0.03 -0.04 1.80 1.77 1gwqA1 ARG 352 HG2 -0.04 -0.05 0.04 -0.04 1.67 1.58 1gwqA1 ARG 352 HG3 -0.10 -0.05 0.06 -0.04 1.67 1.54 1gwqA1 ARG 352 HD2 -0.02 -0.07 -0.01 -0.04 3.22 3.08 1gwqA1 ARG 352 HD3 -0.03 0.09 -0.05 -0.04 3.22 3.18 1gwqA1 GLU 353 H 0.02 0.65 -0.13 -0.55 8.60 8.60 1gwqA1 GLU 353 HA 0.14 0.01 0.36 -0.75 4.29 4.05 1gwqA1 GLU 353 HB2 0.08 0.07 0.13 -0.04 2.09 2.33 1gwqA1 GLU 353 HB3 0.08 -0.06 0.03 -0.04 1.99 2.00 1gwqA1 GLU 353 HG2 0.09 -0.02 -0.01 -0.04 2.34 2.37 1gwqA1 GLU 353 HG3 0.07 0.19 0.02 -0.04 2.34 2.59 1gwqA1 LEU 354 H -0.01 0.57 -0.18 -0.55 8.37 8.21 1gwqA1 LEU 354 HA 0.05 -0.00 0.37 -0.75 4.35 4.02 1gwqA1 LEU 354 HB2 -0.10 0.09 0.15 -0.04 1.64 1.74 1gwqA1 LEU 354 HB3 -0.10 -0.06 -0.03 -0.04 1.64 1.40 1gwqA1 LEU 354 HG -0.03 0.20 -0.05 -0.04 1.64 1.72 1gwqA1 LEU 354 HD13 -0.55 -0.03 -0.16 -0.04 0.93 0.15 1gwqA1 LEU 354 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 1gwqA1 VAL 355 H -0.09 0.45 -0.15 -0.55 8.24 7.90 1gwqA1 VAL 355 HA -0.06 -0.05 0.40 -0.75 4.13 3.68 1gwqA1 VAL 355 HB -0.29 0.27 0.22 -0.04 2.12 2.29 1gwqA1 VAL 355 HG13 -0.18 -0.02 -0.07 -0.04 0.97 0.66 1gwqA1 VAL 355 HG23 -0.09 0.00 0.08 -0.04 0.95 0.90 1gwqA1 HIS 356 H -0.12 0.38 -0.14 -0.55 8.41 7.98 1gwqA1 HIS 356 HA 0.06 0.01 0.46 -0.75 4.63 4.41 1gwqA1 HIS 356 HB2 0.04 0.10 0.09 -0.04 3.26 3.45 1gwqA1 HIS 356 HB3 0.06 -0.01 0.15 -0.04 3.20 3.35 1gwqA1 HIS 356 HD2 0.03 0.02 -0.08 -0.04 6.97 6.89 1gwqA1 HIS 356 HE1 0.02 -0.04 -0.02 -0.04 7.75 7.67 1gwqA1 MET 357 H 0.11 0.51 -0.26 -0.55 8.47 8.29 1gwqA1 MET 357 HA 0.30 0.03 0.52 -0.75 4.52 4.61 1gwqA1 MET 357 HB2 0.11 0.07 0.06 -0.04 2.15 2.35 1gwqA1 MET 357 HB3 0.14 0.07 0.17 -0.04 2.03 2.37 1gwqA1 MET 357 HG2 0.44 -0.06 -0.02 -0.04 2.63 2.95 1gwqA1 MET 357 HG3 0.12 -0.00 0.00 -0.04 2.56 2.64 1gwqA1 MET 357 HE3 0.17 0.04 -0.04 -0.04 2.10 2.23 1gwqA1 ILE 358 H 0.09 0.57 -0.07 -0.55 8.25 8.30 1gwqA1 ILE 358 HA 0.06 -0.02 0.42 -0.75 4.18 3.89 1gwqA1 ILE 358 HB 0.05 0.13 0.17 -0.04 1.89 2.19 1gwqA1 ILE 358 HG12 0.06 -0.06 0.02 -0.04 1.49 1.47 1gwqA1 ILE 358 HG13 0.05 0.17 0.10 -0.04 1.21 1.49 1gwqA1 ILE 358 HG23 0.06 -0.03 -0.02 -0.04 0.93 0.91 1gwqA1 ILE 358 HD13 0.00 -0.03 -0.01 -0.04 0.88 0.80 1gwqA1 ASN 359 H 0.12 0.29 -0.26 -0.55 8.53 8.13 1gwqA1 ASN 359 HA 0.05 -0.00 0.38 -0.75 4.76 4.44 1gwqA1 ASN 359 HB2 0.14 0.12 0.08 -0.04 2.88 3.19 1gwqA1 ASN 359 HB3 0.08 -0.02 0.06 -0.04 2.79 2.87 1gwqA1 ASN 359 HD21 0.07 -0.07 -0.01 -0.04 7.03 6.98 1gwqA1 ASN 359 HD22 0.15 0.03 0.01 -0.04 7.74 7.89 1gwqA1 TRP 360 H 0.30 0.38 -0.15 -0.55 7.97 7.95 1gwqA1 TRP 360 HA -0.02 0.18 0.52 -0.75 4.62 4.55 1gwqA1 TRP 360 HB2 -0.01 0.12 0.09 -0.04 3.23 3.39 1gwqA1 TRP 360 HB3 -0.02 -0.03 0.20 -0.04 3.23 3.34 1gwqA1 TRP 360 HD1 -0.05 0.22 -0.43 -0.04 7.22 6.92 1gwqA1 TRP 360 HE1 -0.11 -0.01 -0.13 -0.04 10.20 9.92 1gwqA1 TRP 360 HE3 -0.07 0.08 0.03 -0.04 7.59 7.59 1gwqA1 TRP 360 HZ2 -0.15 -0.06 -0.24 -0.04 7.44 6.96 1gwqA1 TRP 360 HZ3 -0.09 -0.04 -0.06 -0.04 7.13 6.90 1gwqA1 TRP 360 HH2 -0.11 0.05 -0.14 -0.04 7.19 6.95 1gwqA1 ALA 361 H -0.02 0.70 -0.09 -0.55 8.40 8.44 1gwqA1 ALA 361 HA -1.36 -0.02 0.33 -0.75 4.34 2.55 1gwqA1 ALA 361 HB3 -0.82 0.02 0.07 -0.04 1.41 0.64 1gwqA1 LYS 362 H -0.15 0.40 -0.24 -0.55 8.42 7.88 1gwqA1 LYS 362 HA 0.14 -0.06 0.28 -0.75 4.32 3.93 1gwqA1 LYS 362 HB2 0.01 0.14 0.04 -0.04 1.87 2.02 1gwqA1 LYS 362 HB3 0.04 -0.09 0.07 -0.04 1.79 1.77 1gwqA1 LYS 362 HG2 0.18 -0.07 -0.01 -0.04 1.46 1.51 1gwqA1 LYS 362 HG3 0.05 0.29 0.07 -0.04 1.46 1.83 1gwqA1 LYS 362 HD2 0.05 -0.03 -0.00 -0.04 1.69 1.67 1gwqA1 LYS 362 HD3 0.08 -0.06 -0.02 -0.04 1.68 1.64 1gwqA1 LYS 362 HE2 0.06 0.02 -0.12 -0.04 2.99 2.92 1gwqA1 LYS 362 HE3 0.04 0.04 -0.07 -0.04 2.99 2.97 1gwqA1 ARG 363 H -0.25 0.53 -0.59 -0.55 8.46 7.59 1gwqA1 ARG 363 HA -0.06 0.10 0.90 -0.75 4.34 4.52 1gwqA1 ARG 363 HB2 -0.08 0.17 0.10 -0.04 1.90 2.05 1gwqA1 ARG 363 HB3 -0.04 -0.08 0.12 -0.04 1.80 1.76 1gwqA1 ARG 363 HG2 -0.01 -0.08 -0.11 -0.04 1.67 1.43 1gwqA1 ARG 363 HG3 -0.02 0.00 -0.16 -0.04 1.67 1.45 1gwqA1 ARG 363 HD2 0.02 0.00 -0.01 -0.04 3.22 3.19 1gwqA1 ARG 363 HD3 0.01 -0.10 -0.03 -0.04 3.22 3.06 1gwqA1 VAL 364 H -0.41 0.49 -0.21 -0.55 8.24 7.56 1gwqA1 VAL 364 HA -0.23 0.10 0.51 -0.75 4.13 3.75 1gwqA1 VAL 364 HB -0.53 0.10 0.18 -0.04 2.12 1.82 1gwqA1 VAL 364 HG13 -0.19 -0.02 -0.09 -0.04 0.97 0.62 1gwqA1 VAL 364 HG23 -1.16 0.05 -0.04 -0.04 0.95 -0.24 1gwqA1 PRO 365 HA -0.01 -0.04 0.42 -0.51 4.44 4.30 1gwqA1 PRO 365 HB2 -0.03 0.03 0.08 -0.04 2.28 2.32 1gwqA1 PRO 365 HB3 -0.01 -0.07 0.09 -0.04 2.02 1.99 1gwqA1 PRO 365 HG2 -0.03 0.00 0.11 -0.04 2.03 2.07 1gwqA1 PRO 365 HG3 -0.03 0.08 0.10 -0.04 2.03 2.15 1gwqA1 PRO 365 HD2 -0.07 0.05 0.19 -0.04 3.68 3.81 1gwqA1 PRO 365 HD3 -0.08 0.39 0.30 -0.04 3.65 4.22 1gwqA1 GLY 366 H 0.04 0.10 0.18 -0.55 8.43 8.20 1gwqA1 GLY 366 HA2 0.17 -0.11 0.37 -0.51 4.01 3.93 1gwqA1 GLY 366 HA3 0.04 0.22 0.64 -0.51 4.01 4.40 1gwqA1 PHE 367 H 0.14 0.60 -0.33 -0.55 8.34 8.20 1gwqA1 PHE 367 HA 0.00 0.04 0.33 -0.75 4.62 4.23 1gwqA1 PHE 367 HB2 -0.15 0.02 0.02 -0.04 3.15 2.99 1gwqA1 PHE 367 HB3 -0.13 0.20 0.04 -0.04 3.06 3.13 1gwqA1 PHE 367 HD2 -0.07 0.01 -0.24 -0.04 7.28 6.93 1gwqA1 PHE 367 HE2 -0.01 -0.01 -0.07 -0.04 7.38 7.25 1gwqA1 PHE 367 HZ 0.01 0.12 0.04 -0.04 7.32 7.45 1gwqA1 VAL 368 H 0.07 0.11 -0.14 -0.55 8.24 7.74 1gwqA1 VAL 368 HA -0.08 0.13 0.55 -0.75 4.13 3.98 1gwqA1 VAL 368 HB 0.06 0.11 0.11 -0.04 2.12 2.35 1gwqA1 VAL 368 HG13 -0.00 -0.03 -0.07 -0.04 0.97 0.83 1gwqA1 VAL 368 HG23 0.05 0.00 0.05 -0.04 0.95 1.02 1gwqA1 ASP 369 H -0.03 0.10 -0.42 -0.55 8.40 7.50 1gwqA1 ASP 369 HA -0.11 0.04 0.45 -0.75 4.63 4.25 1gwqA1 ASP 369 HB2 -0.12 0.31 0.07 -0.04 2.71 2.93 1gwqA1 ASP 369 HB3 -0.38 -0.04 0.03 -0.04 2.70 2.27 1gwqA1 LEU 370 H -0.20 0.23 -0.43 -0.55 8.37 7.43 1gwqA1 LEU 370 HA -0.18 -0.01 0.45 -0.75 4.35 3.86 1gwqA1 LEU 370 HB2 -0.39 0.20 0.01 -0.04 1.64 1.41 1gwqA1 LEU 370 HB3 -0.21 -0.20 0.09 -0.04 1.64 1.28 1gwqA1 LEU 370 HG -0.08 0.10 0.05 -0.04 1.64 1.66 1gwqA1 LEU 370 HD13 -0.20 0.01 -0.04 -0.04 0.93 0.65 1gwqA1 LEU 370 HD23 0.07 -0.03 -0.03 -0.04 0.89 0.86 1gwqA1 THR 371 H -0.18 0.00 0.16 -0.55 8.28 7.71 1gwqA1 THR 371 HA -0.10 0.21 0.46 -0.75 4.39 4.21 1gwqA1 THR 371 HB -0.06 -0.02 0.16 -0.04 4.32 4.37 1gwqA1 THR 371 HG23 -0.10 0.04 0.06 -0.04 1.22 1.17 1gwqA1 LEU 372 H -0.04 0.18 0.17 -0.55 8.37 8.13 1gwqA1 LEU 372 HA -0.05 0.19 0.40 -0.75 4.35 4.13 1gwqA1 LEU 372 HB2 -0.02 0.09 0.15 -0.04 1.64 1.82 1gwqA1 LEU 372 HB3 0.01 -0.09 0.16 -0.04 1.64 1.67 1gwqA1 LEU 372 HG 0.03 -0.01 -0.14 -0.04 1.64 1.48 1gwqA1 LEU 372 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 1gwqA1 LEU 372 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 1gwqA1 HIS 373 H 0.07 0.07 -0.09 -0.55 8.41 7.91 1gwqA1 HIS 373 HA 0.00 0.12 0.42 -0.75 4.63 4.42 1gwqA1 HIS 373 HB2 -0.03 0.00 0.09 -0.04 3.26 3.28 1gwqA1 HIS 373 HB3 -0.08 -0.07 0.08 -0.04 3.20 3.09 1gwqA1 HIS 373 HD2 -0.11 -0.05 -0.06 -0.04 6.97 6.71 1gwqA1 HIS 373 HE1 0.02 0.08 0.00 -0.04 7.75 7.81 1gwqA1 ASP 374 H -0.16 0.04 -0.34 -0.55 8.40 7.39 1gwqA1 ASP 374 HA -0.23 0.07 0.42 -0.75 4.63 4.13 1gwqA1 ASP 374 HB2 -0.30 0.00 0.12 -0.04 2.71 2.49 1gwqA1 ASP 374 HB3 -0.43 0.09 0.06 -0.04 2.70 2.38 1gwqA1 GLN 375 H -0.15 0.48 -0.24 -0.55 8.47 8.02 1gwqA1 GLN 375 HA -0.28 0.03 0.25 -0.75 4.36 3.61 1gwqA1 GLN 375 HB2 -0.10 0.04 0.16 -0.04 2.15 2.21 1gwqA1 GLN 375 HB3 0.01 -0.04 0.00 -0.04 2.02 1.95 1gwqA1 GLN 375 HG2 -1.82 0.07 0.01 -0.04 2.40 0.62 1gwqA1 GLN 375 HG3 -0.53 -0.05 -0.06 -0.04 2.39 1.71 1gwqA1 GLN 375 HE21 -0.11 -0.07 -0.08 -0.04 6.97 6.67 1gwqA1 GLN 375 HE22 -0.22 0.29 -0.36 -0.04 7.69 7.35 1gwqA1 VAL 376 H 0.04 0.53 -0.21 -0.55 8.24 8.04 1gwqA1 VAL 376 HA 0.13 0.01 0.39 -0.75 4.13 3.91 1gwqA1 VAL 376 HB 0.10 0.10 0.16 -0.04 2.12 2.44 1gwqA1 VAL 376 HG13 0.12 -0.01 -0.18 -0.04 0.97 0.85 1gwqA1 VAL 376 HG23 0.09 0.01 -0.02 -0.04 0.95 0.99 1gwqA1 HIS 377 H 0.10 0.48 -0.09 -0.55 8.41 8.35 1gwqA1 HIS 377 HA 0.07 0.03 0.47 -0.75 4.63 4.45 1gwqA1 HIS 377 HB2 -0.04 -0.04 0.13 -0.04 3.26 3.27 1gwqA1 HIS 377 HB3 0.21 0.00 0.19 -0.04 3.20 3.56 1gwqA1 HIS 377 HD2 -0.19 -0.04 -0.20 -0.04 6.97 6.49 1gwqA1 HIS 377 HE1 -0.02 0.06 -0.00 -0.04 7.75 7.74 1gwqA1 LEU 378 H 0.23 0.67 -0.07 -0.55 8.37 8.65 1gwqA1 LEU 378 HA -0.04 -0.07 0.43 -0.75 4.35 3.91 1gwqA1 LEU 378 HB2 0.33 0.05 0.12 -0.04 1.64 2.10 1gwqA1 LEU 378 HB3 0.17 0.27 0.13 -0.04 1.64 2.17 1gwqA1 LEU 378 HG 0.33 0.10 0.01 -0.04 1.64 2.03 1gwqA1 LEU 378 HD13 0.18 0.01 0.01 -0.04 0.93 1.08 1gwqA1 LEU 378 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.65 1gwqA1 LEU 379 H 0.21 0.49 -0.11 -0.55 8.37 8.42 1gwqA1 LEU 379 HA 0.18 -0.03 0.41 -0.75 4.35 4.16 1gwqA1 LEU 379 HB2 0.17 0.11 0.18 -0.04 1.64 2.06 1gwqA1 LEU 379 HB3 0.15 -0.06 0.01 -0.04 1.64 1.69 1gwqA1 LEU 379 HG 0.13 -0.00 0.01 -0.04 1.64 1.73 1gwqA1 LEU 379 HD13 0.16 0.02 -0.02 -0.04 0.93 1.05 1gwqA1 LEU 379 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.88 1gwqA1 GLU 380 H 0.13 0.58 -0.11 -0.55 8.60 8.66 1gwqA1 GLU 380 HA 0.34 -0.06 0.38 -0.75 4.29 4.20 1gwqA1 GLU 380 HB2 0.07 0.14 0.19 -0.04 2.09 2.46 1gwqA1 GLU 380 HB3 0.16 0.01 0.00 -0.04 1.99 2.12 1gwqA1 GLU 380 HG2 0.12 -0.06 0.06 -0.04 2.34 2.43 1gwqA1 GLU 380 HG3 0.11 -0.01 0.07 -0.04 2.34 2.47 1gwqA1 CYS 381 H -0.05 0.55 -0.16 -0.55 8.50 8.30 1gwqA1 CYS 381 HA 0.03 0.08 0.48 -0.75 4.58 4.42 1gwqA1 CYS 381 HB2 -0.17 -0.00 0.01 -0.04 2.97 2.76 1gwqA1 CYS 381 HB3 -0.11 0.00 -0.16 -0.04 2.97 2.66 1gwqA1 ALA 382 H 0.10 0.64 -0.06 -0.55 8.40 8.54 1gwqA1 ALA 382 HA 0.00 0.14 0.89 -0.75 4.34 4.63 1gwqA1 ALA 382 HB3 0.08 -0.00 -0.03 -0.04 1.41 1.42 1gwqA1 TRP 383 H 0.39 0.71 -0.07 -0.55 7.97 8.46 1gwqA1 TRP 383 HA 0.06 -0.01 0.33 -0.75 4.62 4.25 1gwqA1 TRP 383 HB2 0.05 -0.08 0.03 -0.04 3.23 3.18 1gwqA1 TRP 383 HB3 0.07 0.23 0.12 -0.04 3.23 3.61 1gwqA1 TRP 383 HD1 0.11 0.30 0.14 -0.04 7.22 7.73 1gwqA1 TRP 383 HE1 -0.02 0.21 -0.07 -0.04 10.20 10.27 1gwqA1 TRP 383 HE3 0.02 -0.04 -0.27 -0.04 7.59 7.26 1gwqA1 TRP 383 HZ2 -0.04 0.03 -0.11 -0.04 7.44 7.29 1gwqA1 TRP 383 HZ3 0.02 -0.04 -0.10 -0.04 7.13 6.97 1gwqA1 TRP 383 HH2 0.02 -0.02 -0.07 -0.04 7.19 7.08 1gwqA1 LEU 384 H -1.20 0.28 -0.19 -0.55 8.37 6.72 1gwqA1 LEU 384 HA -0.54 0.04 0.45 -0.75 4.35 3.54 1gwqA1 LEU 384 HB2 -2.10 0.05 0.05 -0.04 1.64 -0.41 1gwqA1 LEU 384 HB3 -0.79 0.09 0.07 -0.04 1.64 0.97 1gwqA1 LEU 384 HG -0.33 -0.04 -0.05 -0.04 1.64 1.18 1gwqA1 LEU 384 HD13 -0.28 -0.02 0.00 -0.04 0.93 0.60 1gwqA1 LEU 384 HD23 -0.35 0.05 -0.04 -0.04 0.89 0.50 1gwqA1 GLU 385 H -0.21 0.31 -0.19 -0.55 8.60 7.96 1gwqA1 GLU 385 HA -0.08 0.03 0.39 -0.75 4.29 3.87 1gwqA1 GLU 385 HB2 -0.02 0.14 -0.01 -0.04 2.09 2.16 1gwqA1 GLU 385 HB3 -0.01 -0.07 -0.05 -0.04 1.99 1.82 1gwqA1 GLU 385 HG2 -0.07 -0.02 -0.05 -0.04 2.34 2.17 1gwqA1 GLU 385 HG3 -0.09 0.09 0.06 -0.04 2.34 2.36 1gwqA1 ILE 386 H -0.02 0.51 -0.26 -0.55 8.25 7.93 1gwqA1 ILE 386 HA -0.03 0.03 0.40 -0.75 4.18 3.83 1gwqA1 ILE 386 HB 0.05 0.12 0.07 -0.04 1.89 2.09 1gwqA1 ILE 386 HG12 0.08 0.37 -0.06 -0.04 1.49 1.85 1gwqA1 ILE 386 HG13 0.20 -0.04 -0.14 -0.04 1.21 1.19 1gwqA1 ILE 386 HG23 -0.29 -0.01 -0.09 -0.04 0.93 0.49 1gwqA1 ILE 386 HD13 0.17 -0.03 -0.06 -0.04 0.88 0.93 1gwqA1 LEU 387 H 0.02 0.49 -0.05 -0.55 8.37 8.29 1gwqA1 LEU 387 HA 0.02 0.07 0.34 -0.75 4.35 4.03 1gwqA1 LEU 387 HB2 0.05 0.05 0.09 -0.04 1.64 1.79 1gwqA1 LEU 387 HB3 0.09 -0.04 0.00 -0.04 1.64 1.65 1gwqA1 LEU 387 HG 0.25 0.16 0.03 -0.04 1.64 2.04 1gwqA1 LEU 387 HD13 0.35 -0.01 -0.03 -0.04 0.93 1.19 1gwqA1 LEU 387 HD23 0.10 -0.00 -0.07 -0.04 0.89 0.88 1gwqA1 MET 388 H -0.04 0.52 -0.26 -0.55 8.47 8.14 1gwqA1 MET 388 HA -0.05 -0.01 0.41 -0.75 4.52 4.11 1gwqA1 MET 388 HB2 -0.06 0.16 0.21 -0.04 2.15 2.41 1gwqA1 MET 388 HB3 -0.04 -0.06 -0.01 -0.04 2.03 1.89 1gwqA1 MET 388 HG2 -0.06 -0.07 -0.01 -0.04 2.63 2.45 1gwqA1 MET 388 HG3 -0.06 0.02 -0.00 -0.04 2.56 2.47 1gwqA1 MET 388 HE3 -0.05 0.02 -0.10 -0.04 2.10 1.93 1gwqA1 ILE 389 H 0.03 0.69 -0.16 -0.55 8.25 8.27 1gwqA1 ILE 389 HA 0.17 -0.01 0.38 -0.75 4.18 3.97 1gwqA1 ILE 389 HB 0.12 0.03 0.08 -0.04 1.89 2.08 1gwqA1 ILE 389 HG12 0.51 -0.01 -0.07 -0.04 1.49 1.88 1gwqA1 ILE 389 HG13 0.46 -0.05 0.03 -0.04 1.21 1.61 1gwqA1 ILE 389 HG23 0.05 0.02 0.02 -0.04 0.93 0.98 1gwqA1 ILE 389 HD13 0.17 -0.01 -0.11 -0.04 0.88 0.89 1gwqA1 GLY 390 H 0.08 0.45 -0.33 -0.55 8.43 8.09 1gwqA1 GLY 390 HA2 0.22 0.00 0.41 -0.51 4.01 4.13 1gwqA1 GLY 390 HA3 0.09 0.09 0.29 -0.51 4.01 3.97 1gwqA1 LEU 391 H -0.00 0.49 -0.14 -0.55 8.37 8.17 1gwqA1 LEU 391 HA -0.13 0.10 0.35 -0.75 4.35 3.92 1gwqA1 LEU 391 HB2 -0.19 0.02 0.06 -0.04 1.64 1.49 1gwqA1 LEU 391 HB3 -0.14 0.14 0.19 -0.04 1.64 1.79 1gwqA1 LEU 391 HG -0.34 0.01 -0.30 -0.04 1.64 0.96 1gwqA1 LEU 391 HD13 -0.68 -0.02 -0.25 -0.04 0.93 -0.06 1gwqA1 LEU 391 HD23 -0.61 -0.03 -0.09 -0.04 0.89 0.12 1gwqA1 VAL 392 H -0.00 0.61 -0.09 -0.55 8.24 8.21 1gwqA1 VAL 392 HA -0.08 -0.00 0.32 -0.75 4.13 3.61 1gwqA1 VAL 392 HB 0.15 0.08 0.06 -0.04 2.12 2.37 1gwqA1 VAL 392 HG13 0.04 -0.03 -0.30 -0.04 0.97 0.65 1gwqA1 VAL 392 HG23 -0.09 0.02 0.03 -0.04 0.95 0.87 1gwqA1 TRP 393 H 0.20 0.49 -0.36 -0.55 7.97 7.76 1gwqA1 TRP 393 HA -0.13 -0.02 0.43 -0.75 4.62 4.14 1gwqA1 TRP 393 HB2 -0.79 -0.04 0.09 -0.04 3.23 2.45 1gwqA1 TRP 393 HB3 -0.57 0.17 0.21 -0.04 3.23 2.99 1gwqA1 TRP 393 HD1 -0.42 0.06 -0.10 -0.04 7.22 6.73 1gwqA1 TRP 393 HE1 -0.23 -0.01 -0.06 -0.04 10.20 9.86 1gwqA1 TRP 393 HE3 -0.35 0.01 -0.06 -0.04 7.59 7.15 1gwqA1 TRP 393 HZ2 -0.11 -0.02 0.00 -0.04 7.44 7.27 1gwqA1 TRP 393 HZ3 -0.15 0.14 -0.38 -0.04 7.13 6.70 1gwqA1 TRP 393 HH2 -0.08 -0.14 -0.00 -0.04 7.19 6.93 1gwqA1 ARG 394 H -0.02 0.65 -0.07 -0.55 8.46 8.46 1gwqA1 ARG 394 HA -0.29 -0.03 0.32 -0.75 4.34 3.59 1gwqA1 ARG 394 HB2 -0.09 0.17 0.14 -0.04 1.90 2.08 1gwqA1 ARG 394 HB3 -0.09 -0.09 -0.03 -0.04 1.80 1.54 1gwqA1 ARG 394 HG2 0.06 -0.10 0.01 -0.04 1.67 1.60 1gwqA1 ARG 394 HG3 0.07 0.18 0.03 -0.04 1.67 1.91 1gwqA1 ARG 394 HD2 -0.02 -0.11 -0.07 -0.04 3.22 2.99 1gwqA1 ARG 394 HD3 0.02 -0.06 -0.04 -0.04 3.22 3.10 1gwqA1 SER 395 H -0.14 0.47 -0.30 -0.55 8.46 7.94 1gwqA1 SER 395 HA 0.00 0.02 0.60 -0.75 4.49 4.37 1gwqA1 SER 395 HB2 -0.13 0.12 0.07 -0.04 3.95 3.96 1gwqA1 SER 395 HB3 -0.12 0.19 0.19 -0.04 3.93 4.14 1gwqA1 MET 396 H -0.28 0.49 -0.28 -0.55 8.47 7.86 1gwqA1 MET 396 HA -0.12 0.07 0.27 -0.75 4.52 3.98 1gwqA1 MET 396 HB2 -0.39 -0.03 0.03 -0.04 2.15 1.71 1gwqA1 MET 396 HB3 -0.16 -0.08 0.05 -0.04 2.03 1.80 1gwqA1 MET 396 HG2 -0.00 0.00 0.05 -0.04 2.63 2.64 1gwqA1 MET 396 HG3 -0.48 0.29 0.22 -0.04 2.56 2.56 1gwqA1 MET 396 HE3 -0.94 0.04 0.01 -0.04 2.10 1.17 1gwqA1 GLU 397 H -0.27 0.18 -0.34 -0.55 8.60 7.62 1gwqA1 GLU 397 HA -0.22 0.13 0.68 -0.75 4.29 4.13 1gwqA1 GLU 397 HB2 -0.30 -0.03 0.15 -0.04 2.09 1.87 1gwqA1 GLU 397 HB3 -0.28 -0.02 0.03 -0.04 1.99 1.68 1gwqA1 GLU 397 HG2 -0.32 0.08 -0.05 -0.04 2.34 2.00 1gwqA1 GLU 397 HG3 -0.99 0.03 -0.26 -0.04 2.34 1.08 1gwqA1 HIS 398 H -0.09 0.67 -0.51 -0.55 8.41 7.95 1gwqA1 HIS 398 HA -0.07 0.16 0.81 -0.75 4.63 4.77 1gwqA1 HIS 398 HB2 -0.11 0.02 0.07 -0.04 3.26 3.21 1gwqA1 HIS 398 HB3 -0.07 -0.09 -0.00 -0.04 3.20 2.99 1gwqA1 HIS 398 HD2 -0.15 0.13 -0.04 -0.04 6.97 6.86 1gwqA1 HIS 398 HE1 -0.06 -0.04 -0.04 -0.04 7.75 7.57 1gwqA1 PRO 399 HA -0.04 0.05 0.35 -0.51 4.44 4.29 1gwqA1 PRO 399 HB2 -0.03 -0.03 0.03 -0.04 2.28 2.21 1gwqA1 PRO 399 HB3 -0.03 0.00 0.07 -0.04 2.02 2.01 1gwqA1 PRO 399 HG2 -0.05 0.00 0.03 -0.04 2.03 1.97 1gwqA1 PRO 399 HG3 -0.06 0.10 0.05 -0.04 2.03 2.08 1gwqA1 PRO 399 HD2 -0.07 0.10 -0.01 -0.04 3.68 3.66 1gwqA1 PRO 399 HD3 -0.12 0.14 -0.45 -0.04 3.65 3.18 1gwqA1 GLY 400 H -0.03 0.16 0.20 -0.55 8.43 8.22 1gwqA1 GLY 400 HA2 -0.01 -0.05 0.38 -0.51 4.01 3.82 1gwqA1 GLY 400 HA3 -0.00 0.05 0.50 -0.51 4.01 4.05 1gwqA1 LYS 401 H -0.01 0.74 -0.28 -0.55 8.42 8.32 1gwqA1 LYS 401 HA -0.03 0.13 1.08 -0.75 4.32 4.76 1gwqA1 LYS 401 HB2 -0.02 0.03 -0.15 -0.04 1.87 1.70 1gwqA1 LYS 401 HB3 -0.04 -0.01 -0.13 -0.04 1.79 1.57 1gwqA1 LYS 401 HG2 0.01 -0.13 -0.30 -0.04 1.46 1.00 1gwqA1 LYS 401 HG3 0.02 0.18 -0.37 -0.04 1.46 1.24 1gwqA1 LYS 401 HD2 0.05 0.04 -0.15 -0.04 1.69 1.58 1gwqA1 LYS 401 HD3 0.00 -0.04 -0.21 -0.04 1.68 1.39 1gwqA1 LYS 401 HE2 0.02 -0.01 -0.10 -0.04 2.99 2.86 1gwqA1 LYS 401 HE3 0.03 0.03 -0.08 -0.04 2.99 2.94 1gwqA1 LEU 402 H -0.11 0.49 0.19 -0.55 8.37 8.40 1gwqA1 LEU 402 HA -0.27 0.21 0.89 -0.75 4.35 4.43 1gwqA1 LEU 402 HB2 -0.42 -0.06 0.08 -0.04 1.64 1.19 1gwqA1 LEU 402 HB3 -0.80 0.01 -0.10 -0.04 1.64 0.71 1gwqA1 LEU 402 HG -0.33 -0.01 -0.39 -0.04 1.64 0.86 1gwqA1 LEU 402 HD13 -1.05 -0.00 -0.08 -0.04 0.93 -0.25 1gwqA1 LEU 402 HD23 -0.35 0.03 -0.19 -0.04 0.89 0.34 1gwqA1 LEU 403 H -0.24 0.27 -0.03 -0.55 8.37 7.82 1gwqA1 LEU 403 HA -0.17 0.10 0.63 -0.75 4.35 4.15 1gwqA1 LEU 403 HB2 -0.33 0.02 -0.08 -0.04 1.64 1.21 1gwqA1 LEU 403 HB3 -0.17 0.02 -0.12 -0.04 1.64 1.33 1gwqA1 LEU 403 HG -0.15 -0.10 -0.48 -0.04 1.64 0.87 1gwqA1 LEU 403 HD13 -0.35 -0.01 -0.17 -0.04 0.93 0.36 1gwqA1 LEU 403 HD23 -0.12 0.00 -0.12 -0.04 0.89 0.61 1gwqA1 PHE 404 H 0.13 0.47 0.23 -0.55 8.34 8.61 1gwqA1 PHE 404 HA -0.08 0.03 0.42 -0.75 4.62 4.25 1gwqA1 PHE 404 HB2 -0.08 0.10 0.18 -0.04 3.15 3.30 1gwqA1 PHE 404 HB3 -0.05 -0.04 0.04 -0.04 3.06 2.96 1gwqA1 PHE 404 HD2 -0.09 0.08 0.02 -0.04 7.28 7.25 1gwqA1 PHE 404 HE2 -0.24 -0.02 -0.06 -0.04 7.38 7.02 1gwqA1 PHE 404 HZ -0.14 -0.03 -0.08 -0.04 7.32 7.03 1gwqA1 ALA 405 H -0.01 0.33 -0.10 -0.55 8.40 8.08 1gwqA1 ALA 405 HA -0.06 0.23 0.49 -0.75 4.34 4.25 1gwqA1 ALA 405 HB3 -0.06 0.03 -0.07 -0.04 1.41 1.26 1gwqA1 PRO 406 HA -0.18 0.11 0.32 -0.51 4.44 4.18 1gwqA1 PRO 406 HB2 -0.81 -0.01 0.00 -0.04 2.28 1.42 1gwqA1 PRO 406 HB3 -0.13 0.05 0.06 -0.04 2.02 1.95 1gwqA1 PRO 406 HG2 -0.01 0.05 0.02 -0.04 2.03 2.06 1gwqA1 PRO 406 HG3 -0.07 0.07 0.05 -0.04 2.03 2.05 1gwqA1 PRO 406 HD2 -0.41 0.17 0.24 -0.04 3.68 3.64 1gwqA1 PRO 406 HD3 -0.10 0.21 0.22 -0.04 3.65 3.94 1gwqA1 ASN 407 H -0.51 0.05 -0.33 -0.55 8.53 7.20 1gwqA1 ASN 407 HA -0.12 0.20 0.74 -0.75 4.76 4.83 1gwqA1 ASN 407 HB2 -0.02 0.03 0.15 -0.04 2.88 3.00 1gwqA1 ASN 407 HB3 -0.19 0.01 0.01 -0.04 2.79 2.58 1gwqA1 ASN 407 HD21 0.12 0.43 -0.01 -0.04 7.03 7.53 1gwqA1 ASN 407 HD22 0.13 -0.01 -0.01 -0.04 7.74 7.81 1gwqA1 LEU 408 H -0.11 0.70 -0.45 -0.55 8.37 7.96 1gwqA1 LEU 408 HA 0.02 0.15 0.55 -0.75 4.35 4.32 1gwqA1 LEU 408 HB2 0.01 0.08 -0.16 -0.04 1.64 1.53 1gwqA1 LEU 408 HB3 0.01 -0.11 0.05 -0.04 1.64 1.56 1gwqA1 LEU 408 HG 0.01 -0.06 -0.02 -0.04 1.64 1.53 1gwqA1 LEU 408 HD13 0.04 0.02 -0.04 -0.04 0.93 0.91 1gwqA1 LEU 408 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.70 1gwqA1 LEU 409 H -0.02 0.21 -0.06 -0.55 8.37 7.96 1gwqA1 LEU 409 HA -0.08 0.20 0.79 -0.75 4.35 4.51 1gwqA1 LEU 409 HB2 -0.18 0.07 -0.03 -0.04 1.64 1.47 1gwqA1 LEU 409 HB3 -0.07 -0.03 0.11 -0.04 1.64 1.62 1gwqA1 LEU 409 HG -0.09 -0.02 -0.29 -0.04 1.64 1.19 1gwqA1 LEU 409 HD13 -0.42 0.02 -0.27 -0.04 0.93 0.22 1gwqA1 LEU 409 HD23 -0.09 0.01 -0.08 -0.04 0.89 0.68 1gwqA1 LEU 410 H 0.05 0.57 0.23 -0.55 8.37 8.67 1gwqA1 LEU 410 HA 0.05 0.14 0.87 -0.75 4.35 4.66 1gwqA1 LEU 410 HB2 0.19 0.01 0.07 -0.04 1.64 1.87 1gwqA1 LEU 410 HB3 0.19 0.01 -0.04 -0.04 1.64 1.76 1gwqA1 LEU 410 HG 0.05 0.05 -0.10 -0.04 1.64 1.60 1gwqA1 LEU 410 HD13 0.00 -0.00 -0.09 -0.04 0.93 0.80 1gwqA1 LEU 410 HD23 -0.28 0.01 -0.11 -0.04 0.89 0.46 1gwqA1 ASP 411 H 0.08 0.10 0.15 -0.55 8.40 8.18 1gwqA1 ASP 411 HA 0.05 0.25 0.58 -0.75 4.63 4.75 1gwqA1 ASP 411 HB2 0.06 0.01 0.14 -0.04 2.71 2.88 1gwqA1 ASP 411 HB3 0.06 -0.21 -0.06 -0.04 2.70 2.45 1gwqA1 ARG 412 H 0.07 0.45 0.26 -0.55 8.46 8.69 1gwqA1 ARG 412 HA 0.31 0.06 0.35 -0.75 4.34 4.31 1gwqA1 ARG 412 HB2 0.07 0.22 0.19 -0.04 1.90 2.34 1gwqA1 ARG 412 HB3 0.06 -0.07 0.21 -0.04 1.80 1.96 1gwqA1 ARG 412 HG2 0.12 -0.04 -0.03 -0.04 1.67 1.68 1gwqA1 ARG 412 HG3 0.06 0.05 -0.00 -0.04 1.67 1.73 1gwqA1 ARG 412 HD2 0.03 0.02 -0.03 -0.04 3.22 3.20 1gwqA1 ARG 412 HD3 0.03 -0.05 -0.32 -0.04 3.22 2.84 1gwqA1 ASN 413 H 0.05 0.15 -0.11 -0.55 8.53 8.07 1gwqA1 ASN 413 HA 0.00 0.04 0.27 -0.75 4.76 4.33 1gwqA1 ASN 413 HB2 0.03 0.03 0.01 -0.04 2.88 2.90 1gwqA1 ASN 413 HB3 0.01 0.03 0.08 -0.04 2.79 2.86 1gwqA1 ASN 413 HD21 0.02 0.05 0.02 -0.04 7.03 7.08 1gwqA1 ASN 413 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 1gwqA1 GLN 414 H 0.06 0.34 -0.44 -0.55 8.47 7.88 1gwqA1 GLN 414 HA -0.01 0.04 0.37 -0.75 4.36 4.01 1gwqA1 GLN 414 HB2 0.07 0.16 0.06 -0.04 2.15 2.39 1gwqA1 GLN 414 HB3 -0.06 -0.01 0.10 -0.04 2.02 2.01 1gwqA1 GLN 414 HG2 0.08 0.03 0.02 -0.04 2.40 2.49 1gwqA1 GLN 414 HG3 0.07 -0.08 0.07 -0.04 2.39 2.41 1gwqA1 GLN 414 HE21 0.36 0.09 0.03 -0.04 6.97 7.41 1gwqA1 GLN 414 HE22 0.25 -0.02 0.04 -0.04 7.69 7.91 1gwqA1 GLY 415 H -0.14 0.64 -0.35 -0.55 8.43 8.03 1gwqA1 GLY 415 HA2 -0.89 0.04 0.44 -0.51 4.01 3.09 1gwqA1 GLY 415 HA3 -0.98 0.07 0.21 -0.51 4.01 2.80 1gwqA1 LYS 416 H -0.13 0.49 -0.11 -0.55 8.42 8.11 1gwqA1 LYS 416 HA -0.10 -0.04 0.41 -0.75 4.32 3.84 1gwqA1 LYS 416 HB2 -0.04 0.13 0.11 -0.04 1.87 2.03 1gwqA1 LYS 416 HB3 -0.04 -0.03 0.11 -0.04 1.79 1.79 1gwqA1 LYS 416 HG2 -0.07 -0.13 0.02 -0.04 1.46 1.24 1gwqA1 LYS 416 HG3 -0.04 0.07 0.14 -0.04 1.46 1.58 1gwqA1 LYS 416 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.65 1gwqA1 LYS 416 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.59 1gwqA1 LYS 416 HE2 -0.01 -0.04 0.05 -0.04 2.99 2.94 1gwqA1 LYS 416 HE3 -0.01 0.03 0.03 -0.04 2.99 2.99 1gwqA1 CYS 417 H -0.10 0.29 -0.62 -0.55 8.50 7.52 1gwqA1 CYS 417 HA -0.02 0.04 0.33 -0.75 4.58 4.18 1gwqA1 CYS 417 HB2 -0.07 0.15 -0.08 -0.04 2.97 2.94 1gwqA1 CYS 417 HB3 0.01 -0.11 -0.07 -0.04 2.97 2.76 1gwqA1 VAL 418 H -0.12 0.48 -0.45 -0.55 8.24 7.60 1gwqA1 VAL 418 HA -0.01 0.11 0.96 -0.75 4.13 4.43 1gwqA1 VAL 418 HB -0.11 -0.03 0.07 -0.04 2.12 2.02 1gwqA1 VAL 418 HG13 0.11 0.03 -0.03 -0.04 0.97 1.04 1gwqA1 VAL 418 HG23 -0.07 0.01 -0.09 -0.04 0.95 0.77 1gwqA1 GLU 419 H 0.02 0.15 0.11 -0.55 8.60 8.33 1gwqA1 GLU 419 HA 0.01 0.05 0.49 -0.75 4.29 4.08 1gwqA1 GLU 419 HB2 0.01 0.04 0.13 -0.04 2.09 2.22 1gwqA1 GLU 419 HB3 0.02 0.00 0.19 -0.04 1.99 2.16 1gwqA1 GLU 419 HG2 0.00 0.03 -0.01 -0.04 2.34 2.32 1gwqA1 GLU 419 HG3 0.04 0.01 -0.30 -0.04 2.34 2.05 1gwqA1 GLY 420 H 0.01 0.15 0.24 -0.55 8.43 8.28 1gwqA1 GLY 420 HA2 0.03 -0.01 0.39 -0.51 4.01 3.91 1gwqA1 GLY 420 HA3 0.16 0.20 0.57 -0.51 4.01 4.43 1gwqA1 MET 421 H -0.08 0.43 -0.50 -0.55 8.47 7.78 1gwqA1 MET 421 HA -0.38 0.07 0.39 -0.75 4.52 3.85 1gwqA1 MET 421 HB2 -0.21 0.00 0.00 -0.04 2.15 1.90 1gwqA1 MET 421 HB3 -0.38 0.34 0.11 -0.04 2.03 2.06 1gwqA1 MET 421 HG2 -0.54 0.03 -0.02 -0.04 2.63 2.06 1gwqA1 MET 421 HG3 -0.48 -0.14 -0.02 -0.04 2.56 1.88 1gwqA1 MET 421 HE3 0.29 -0.03 -0.02 -0.04 2.10 2.30 1gwqA1 VAL 422 H -0.16 0.22 -0.21 -0.55 8.24 7.53 1gwqA1 VAL 422 HA -0.20 0.05 0.23 -0.75 4.13 3.47 1gwqA1 VAL 422 HB -0.04 0.05 -0.20 -0.04 2.12 1.89 1gwqA1 VAL 422 HG13 -0.05 0.00 -0.07 -0.04 0.97 0.82 1gwqA1 VAL 422 HG23 -0.07 0.02 -0.05 -0.04 0.95 0.80 1gwqA1 GLU 423 H -0.04 0.19 -0.28 -0.55 8.60 7.92 1gwqA1 GLU 423 HA 0.01 0.05 0.46 -0.75 4.29 4.06 1gwqA1 GLU 423 HB2 -0.01 0.12 0.07 -0.04 2.09 2.24 1gwqA1 GLU 423 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 1gwqA1 GLU 423 HG2 0.01 0.05 0.02 -0.04 2.34 2.37 1gwqA1 GLU 423 HG3 -0.00 -0.06 -0.02 -0.04 2.34 2.21 1gwqA1 ILE 424 H -0.04 0.26 -0.22 -0.55 8.25 7.70 1gwqA1 ILE 424 HA 0.01 0.03 0.39 -0.75 4.18 3.85 1gwqA1 ILE 424 HB 0.08 0.10 0.15 -0.04 1.89 2.18 1gwqA1 ILE 424 HG12 -0.13 0.05 0.13 -0.04 1.49 1.50 1gwqA1 ILE 424 HG13 -0.31 -0.02 0.01 -0.04 1.21 0.85 1gwqA1 ILE 424 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.85 1gwqA1 ILE 424 HD13 -0.06 -0.00 -0.11 -0.04 0.88 0.67 1gwqA1 PHE 425 H 0.24 0.62 -0.00 -0.55 8.34 8.65 1gwqA1 PHE 425 HA -0.02 0.01 0.28 -0.75 4.62 4.13 1gwqA1 PHE 425 HB2 -0.02 0.04 0.13 -0.04 3.15 3.26 1gwqA1 PHE 425 HB3 -0.01 -0.02 -0.08 -0.04 3.06 2.90 1gwqA1 PHE 425 HD2 0.01 -0.01 -0.04 -0.04 7.28 7.20 1gwqA1 PHE 425 HE2 0.08 0.01 -0.14 -0.04 7.38 7.29 1gwqA1 PHE 425 HZ 0.01 -0.01 -0.11 -0.04 7.32 7.17 1gwqA1 ASP 426 H 0.11 0.59 -0.27 -0.55 8.40 8.28 1gwqA1 ASP 426 HA 0.04 -0.01 0.42 -0.75 4.63 4.33 1gwqA1 ASP 426 HB2 0.04 0.14 0.16 -0.04 2.71 3.00 1gwqA1 ASP 426 HB3 0.02 -0.03 0.00 -0.04 2.70 2.65 1gwqA1 MET 427 H 0.03 0.51 -0.05 -0.55 8.47 8.41 1gwqA1 MET 427 HA 0.01 0.00 0.49 -0.75 4.52 4.26 1gwqA1 MET 427 HB2 0.02 0.06 0.14 -0.04 2.15 2.33 1gwqA1 MET 427 HB3 0.06 -0.04 0.08 -0.04 2.03 2.09 1gwqA1 MET 427 HG2 0.06 -0.07 0.05 -0.04 2.63 2.63 1gwqA1 MET 427 HG3 0.04 0.37 0.18 -0.04 2.56 3.11 1gwqA1 MET 427 HE3 -0.01 -0.00 -0.14 -0.04 2.10 1.91 1gwqA1 LEU 428 H -0.01 0.68 -0.04 -0.55 8.37 8.45 1gwqA1 LEU 428 HA -0.08 -0.02 0.28 -0.75 4.35 3.78 1gwqA1 LEU 428 HB2 -0.16 0.08 0.09 -0.04 1.64 1.61 1gwqA1 LEU 428 HB3 -0.20 -0.02 -0.05 -0.04 1.64 1.32 1gwqA1 LEU 428 HG -0.05 -0.01 0.01 -0.04 1.64 1.54 1gwqA1 LEU 428 HD13 -0.08 -0.02 -0.17 -0.04 0.93 0.63 1gwqA1 LEU 428 HD23 -0.12 -0.01 -0.01 -0.04 0.89 0.71 1gwqA1 LEU 429 H -0.06 0.69 -0.18 -0.55 8.37 8.27 1gwqA1 LEU 429 HA -0.10 0.06 0.32 -0.75 4.35 3.87 1gwqA1 LEU 429 HB2 -0.02 0.07 0.15 -0.04 1.64 1.80 1gwqA1 LEU 429 HB3 -0.04 -0.09 -0.05 -0.04 1.64 1.42 1gwqA1 LEU 429 HG -0.09 0.08 -0.11 -0.04 1.64 1.48 1gwqA1 LEU 429 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.78 1gwqA1 LEU 429 HD23 -0.07 -0.04 -0.23 -0.04 0.89 0.50 1gwqA1 ALA 430 H -0.05 0.61 -0.11 -0.55 8.40 8.30 1gwqA1 ALA 430 HA -0.07 -0.03 0.52 -0.75 4.34 4.01 1gwqA1 ALA 430 HB3 -0.05 0.01 0.15 -0.04 1.41 1.47 1gwqA1 THR 431 H -0.12 0.75 -0.08 -0.55 8.28 8.28 1gwqA1 THR 431 HA -0.30 -0.03 0.37 -0.75 4.39 3.68 1gwqA1 THR 431 HB -0.19 0.12 0.09 -0.04 4.32 4.29 1gwqA1 THR 431 HG23 -0.50 -0.03 -0.06 -0.04 1.22 0.59 1gwqA1 SER 432 H -0.14 0.55 -0.16 -0.55 8.46 8.17 1gwqA1 SER 432 HA -0.07 0.00 0.30 -0.75 4.49 3.97 1gwqA1 SER 432 HB2 -0.11 0.04 0.11 -0.04 3.95 3.94 1gwqA1 SER 432 HB3 -0.09 0.09 0.08 -0.04 3.93 3.97 1gwqA1 SER 433 H -0.09 0.42 -0.23 -0.55 8.46 8.01 1gwqA1 SER 433 HA -0.05 0.08 0.59 -0.75 4.49 4.36 1gwqA1 SER 433 HB2 -0.06 0.02 0.11 -0.04 3.95 3.98 1gwqA1 SER 433 HB3 -0.04 -0.06 0.10 -0.04 3.93 3.88 1gwqA1 ARG 434 H -0.13 0.63 0.01 -0.55 8.46 8.41 1gwqA1 ARG 434 HA -0.03 -0.02 0.51 -0.75 4.34 4.04 1gwqA1 ARG 434 HB2 -0.13 -0.03 0.14 -0.04 1.90 1.83 1gwqA1 ARG 434 HB3 -0.24 0.15 0.24 -0.04 1.80 1.90 1gwqA1 ARG 434 HG2 -0.17 -0.03 0.01 -0.04 1.67 1.44 1gwqA1 ARG 434 HG3 -0.05 0.00 -0.12 -0.04 1.67 1.46 1gwqA1 ARG 434 HD2 -0.01 -0.04 0.11 -0.04 3.22 3.25 1gwqA1 ARG 434 HD3 -0.06 -0.01 0.04 -0.04 3.22 3.14 1gwqA1 PHE 435 H -0.08 0.64 -0.17 -0.55 8.34 8.18 1gwqA1 PHE 435 HA 0.02 -0.02 0.34 -0.75 4.62 4.21 1gwqA1 PHE 435 HB2 -0.01 0.20 0.07 -0.04 3.15 3.37 1gwqA1 PHE 435 HB3 0.05 -0.06 0.01 -0.04 3.06 3.03 1gwqA1 PHE 435 HD2 0.08 0.02 -0.17 -0.04 7.28 7.18 1gwqA1 PHE 435 HE2 0.11 0.00 -0.06 -0.04 7.38 7.39 1gwqA1 PHE 435 HZ 0.10 -0.02 -0.07 -0.04 7.32 7.29 1gwqA1 ARG 436 H 0.05 0.34 -0.30 -0.55 8.46 7.99 1gwqA1 ARG 436 HA -0.02 -0.01 0.50 -0.75 4.34 4.06 1gwqA1 ARG 436 HB2 -0.04 0.15 0.24 -0.04 1.90 2.21 1gwqA1 ARG 436 HB3 -0.03 0.03 0.21 -0.04 1.80 1.98 1gwqA1 ARG 436 HG2 -0.06 -0.09 0.05 -0.04 1.67 1.54 1gwqA1 ARG 436 HG3 -0.09 0.08 0.06 -0.04 1.67 1.67 1gwqA1 ARG 436 HD2 -0.05 -0.08 0.04 -0.04 3.22 3.09 1gwqA1 ARG 436 HD3 -0.07 -0.06 0.07 -0.04 3.22 3.12 1gwqA1 MET 437 H 0.02 0.64 -0.01 -0.55 8.47 8.57 1gwqA1 MET 437 HA 0.00 -0.01 0.34 -0.75 4.52 4.10 1gwqA1 MET 437 HB2 0.01 0.03 0.14 -0.04 2.15 2.29 1gwqA1 MET 437 HB3 0.00 -0.08 0.10 -0.04 2.03 2.02 1gwqA1 MET 437 HG2 -0.01 -0.06 0.05 -0.04 2.63 2.57 1gwqA1 MET 437 HG3 -0.01 0.28 0.03 -0.04 2.56 2.81 1gwqA1 MET 437 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.05 1gwqA1 MET 438 H 0.09 0.43 -0.26 -0.55 8.47 8.18 1gwqA1 MET 438 HA 0.04 0.08 0.52 -0.75 4.52 4.41 1gwqA1 MET 438 HB2 0.13 0.00 -0.08 -0.04 2.15 2.16 1gwqA1 MET 438 HB3 0.07 -0.07 0.01 -0.04 2.03 1.99 1gwqA1 MET 438 HG2 0.06 -0.05 -0.05 -0.04 2.63 2.55 1gwqA1 MET 438 HG3 0.10 0.20 0.01 -0.04 2.56 2.83 1gwqA1 MET 438 HE3 0.08 -0.02 -0.06 -0.04 2.10 2.05 1gwqA1 ASN 439 H 0.03 0.40 -0.45 -0.55 8.53 7.97 1gwqA1 ASN 439 HA 0.00 0.02 0.35 -0.75 4.76 4.38 1gwqA1 ASN 439 HB2 0.00 0.05 -0.11 -0.04 2.88 2.79 1gwqA1 ASN 439 HB3 0.02 0.10 0.10 -0.04 2.79 2.97 1gwqA1 ASN 439 HD21 0.00 -0.06 0.02 -0.04 7.03 6.95 1gwqA1 ASN 439 HD22 0.00 0.01 0.04 -0.04 7.74 7.75 1gwqA1 LEU 440 H 0.06 0.46 0.03 -0.55 8.37 8.38 1gwqA1 LEU 440 HA 0.03 0.02 0.38 -0.75 4.35 4.03 1gwqA1 LEU 440 HB2 -0.11 0.03 0.08 -0.04 1.64 1.60 1gwqA1 LEU 440 HB3 0.09 0.01 0.06 -0.04 1.64 1.75 1gwqA1 LEU 440 HG 0.17 -0.02 -0.41 -0.04 1.64 1.34 1gwqA1 LEU 440 HD13 -0.15 -0.04 -0.05 -0.04 0.93 0.65 1gwqA1 LEU 440 HD23 -0.98 -0.01 -0.09 -0.04 0.89 -0.23 1gwqA1 GLN 441 H 0.06 0.09 0.21 -0.55 8.47 8.28 1gwqA1 GLN 441 HA 0.23 0.27 0.74 -0.75 4.36 4.85 1gwqA1 GLN 441 HB2 0.03 -0.12 0.10 -0.04 2.15 2.12 1gwqA1 GLN 441 HB3 0.07 -0.11 0.11 -0.04 2.02 2.04 1gwqA1 GLN 441 HG2 0.04 0.14 0.08 -0.04 2.40 2.61 1gwqA1 GLN 441 HG3 0.03 -0.00 0.04 -0.04 2.39 2.41 1gwqA1 GLN 441 HE21 0.03 -0.04 -0.07 -0.04 6.97 6.86 1gwqA1 GLN 441 HE22 0.05 0.45 -0.13 -0.04 7.69 8.02 1gwqA1 GLY 442 H 0.20 0.25 0.18 -0.55 8.43 8.52 1gwqA1 GLY 442 HA2 -0.93 0.12 0.33 -0.51 4.01 3.02 1gwqA1 GLY 442 HA3 -0.12 0.14 0.35 -0.51 4.01 3.87 1gwqA1 GLU 443 H -0.02 0.11 -0.12 -0.55 8.60 8.03 1gwqA1 GLU 443 HA -0.05 0.13 0.39 -0.75 4.29 4.01 1gwqA1 GLU 443 HB2 -0.01 -0.01 0.01 -0.04 2.09 2.04 1gwqA1 GLU 443 HB3 -0.01 0.03 -0.00 -0.04 1.99 1.97 1gwqA1 GLU 443 HG2 0.01 0.03 0.00 -0.04 2.34 2.34 1gwqA1 GLU 443 HG3 -0.00 0.04 -0.00 -0.04 2.34 2.34 1gwqA1 GLU 444 H -0.04 0.16 -0.46 -0.55 8.60 7.71 1gwqA1 GLU 444 HA -0.05 0.07 0.52 -0.75 4.29 4.08 1gwqA1 GLU 444 HB2 -0.03 0.12 0.20 -0.04 2.09 2.34 1gwqA1 GLU 444 HB3 -0.04 0.01 0.06 -0.04 1.99 1.98 1gwqA1 GLU 444 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 1gwqA1 GLU 444 HG3 -0.01 -0.08 -0.01 -0.04 2.34 2.20 1gwqA1 PHE 445 H -0.12 0.67 0.05 -0.55 8.34 8.39 1gwqA1 PHE 445 HA -0.30 0.01 0.26 -0.75 4.62 3.83 1gwqA1 PHE 445 HB2 -0.73 0.02 -0.05 -0.04 3.15 2.35 1gwqA1 PHE 445 HB3 -1.02 0.00 0.14 -0.04 3.06 2.15 1gwqA1 PHE 445 HD2 -0.56 0.01 -0.04 -0.04 7.28 6.66 1gwqA1 PHE 445 HE2 -0.28 0.04 -0.20 -0.04 7.38 6.90 1gwqA1 PHE 445 HZ -0.25 0.00 -0.09 -0.04 7.32 6.95 1gwqA1 VAL 446 H -0.28 0.53 -0.25 -0.55 8.24 7.70 1gwqA1 VAL 446 HA -0.57 0.00 0.38 -0.75 4.13 3.19 1gwqA1 VAL 446 HB -0.17 0.21 0.16 -0.04 2.12 2.28 1gwqA1 VAL 446 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.75 1gwqA1 VAL 446 HG23 -0.14 -0.00 -0.06 -0.04 0.95 0.71 1gwqA1 CYS 447 H -0.15 0.32 -0.34 -0.55 8.50 7.78 1gwqA1 CYS 447 HA -0.06 0.02 0.40 -0.75 4.58 4.19 1gwqA1 CYS 447 HB2 -0.06 0.16 0.19 -0.04 2.97 3.21 1gwqA1 CYS 447 HB3 -0.03 -0.07 0.01 -0.04 2.97 2.84 1gwqA1 LEU 448 H -0.17 0.52 -0.18 -0.55 8.37 7.99 1gwqA1 LEU 448 HA -0.03 -0.01 0.25 -0.75 4.35 3.80 1gwqA1 LEU 448 HB2 -0.11 0.10 0.08 -0.04 1.64 1.66 1gwqA1 LEU 448 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.53 1gwqA1 LEU 448 HG -0.06 0.17 -0.02 -0.04 1.64 1.69 1gwqA1 LEU 448 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.79 1gwqA1 LEU 448 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.75 1gwqA1 LYS 449 H -0.42 0.74 -0.04 -0.55 8.42 8.15 1gwqA1 LYS 449 HA -0.09 -0.00 0.47 -0.75 4.32 3.94 1gwqA1 LYS 449 HB2 -0.72 0.03 0.06 -0.04 1.87 1.20 1gwqA1 LYS 449 HB3 -0.41 0.10 0.08 -0.04 1.79 1.52 1gwqA1 LYS 449 HG2 -0.40 -0.02 -0.09 -0.04 1.46 0.91 1gwqA1 LYS 449 HG3 -0.27 -0.05 0.06 -0.04 1.46 1.15 1gwqA1 LYS 449 HD2 -1.03 -0.01 -0.05 -0.04 1.69 0.56 1gwqA1 LYS 449 HD3 -0.35 0.00 -0.04 -0.04 1.68 1.25 1gwqA1 LYS 449 HE2 -0.90 -0.02 -0.08 -0.04 2.99 1.95 1gwqA1 LYS 449 HE3 -0.58 0.04 -0.05 -0.04 2.99 2.36 1gwqA1 SER 450 H 0.02 0.52 -0.25 -0.55 8.46 8.21 1gwqA1 SER 450 HA 0.18 0.03 0.45 -0.75 4.49 4.41 1gwqA1 SER 450 HB2 0.01 0.15 0.12 -0.04 3.95 4.19 1gwqA1 SER 450 HB3 -0.03 -0.06 -0.01 -0.04 3.93 3.79 1gwqA1 ILE 451 H 0.00 0.47 -0.14 -0.55 8.25 8.03 1gwqA1 ILE 451 HA 0.00 0.00 0.48 -0.75 4.18 3.92 1gwqA1 ILE 451 HB 0.01 0.15 0.17 -0.04 1.89 2.17 1gwqA1 ILE 451 HG12 0.01 -0.05 0.03 -0.04 1.49 1.44 1gwqA1 ILE 451 HG13 -0.01 0.07 0.01 -0.04 1.21 1.25 1gwqA1 ILE 451 HG23 0.02 -0.03 -0.09 -0.04 0.93 0.80 1gwqA1 ILE 451 HD13 0.00 -0.03 -0.15 -0.04 0.88 0.66 1gwqA1 ILE 452 H 0.03 0.49 -0.27 -0.55 8.25 7.95 1gwqA1 ILE 452 HA 0.03 -0.01 0.30 -0.75 4.18 3.74 1gwqA1 ILE 452 HB 0.05 0.22 0.12 -0.04 1.89 2.24 1gwqA1 ILE 452 HG12 0.04 -0.07 -0.00 -0.04 1.49 1.41 1gwqA1 ILE 452 HG13 0.03 0.13 0.03 -0.04 1.21 1.36 1gwqA1 ILE 452 HG23 0.04 -0.03 -0.23 -0.04 0.93 0.67 1gwqA1 ILE 452 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.74 1gwqA1 LEU 453 H 0.13 0.42 -0.12 -0.55 8.37 8.26 1gwqA1 LEU 453 HA 0.10 0.01 0.34 -0.75 4.35 4.05 1gwqA1 LEU 453 HB2 0.25 0.02 0.06 -0.04 1.64 1.93 1gwqA1 LEU 453 HB3 0.01 0.08 0.10 -0.04 1.64 1.79 1gwqA1 LEU 453 HG -0.01 -0.01 -0.33 -0.04 1.64 1.26 1gwqA1 LEU 453 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 1gwqA1 LEU 453 HD23 -0.89 0.00 -0.03 -0.04 0.89 -0.07 1gwqA1 LEU 454 H 0.02 0.48 -0.26 -0.55 8.37 8.06 1gwqA1 LEU 454 HA 0.04 0.05 0.64 -0.75 4.35 4.33 1gwqA1 LEU 454 HB2 -0.02 0.10 0.13 -0.04 1.64 1.82 1gwqA1 LEU 454 HB3 -0.04 -0.07 0.05 -0.04 1.64 1.54 1gwqA1 LEU 454 HG 0.00 0.05 -0.03 -0.04 1.64 1.62 1gwqA1 LEU 454 HD13 -0.04 0.00 -0.07 -0.04 0.93 0.78 1gwqA1 LEU 454 HD23 0.08 -0.02 -0.07 -0.04 0.89 0.83 1gwqA1 ASN 455 H -0.02 0.62 -0.03 -0.55 8.53 8.56 1gwqA1 ASN 455 HA -0.14 0.10 0.68 -0.75 4.76 4.65 1gwqA1 ASN 455 HB2 -0.01 -0.04 0.05 -0.04 2.88 2.84 1gwqA1 ASN 455 HB3 -0.00 0.12 0.07 -0.04 2.79 2.94 1gwqA1 ASN 455 HD21 0.05 -0.04 -0.14 -0.04 7.03 6.86 1gwqA1 ASN 455 HD22 0.02 0.03 -0.23 -0.04 7.74 7.51 1gwqA1 SER 456 H -0.03 0.55 0.05 -0.55 8.46 8.48 1gwqA1 SER 456 HA -0.03 0.03 0.46 -0.75 4.49 4.19 1gwqA1 SER 456 HB2 -0.01 0.15 0.05 -0.04 3.95 4.09 1gwqA1 SER 456 HB3 -0.02 0.02 -0.12 -0.04 3.93 3.76 1gwqA1 GLY 457 H -0.14 0.20 -0.32 -0.55 8.43 7.62 1gwqA1 GLY 457 HA2 -0.15 0.22 0.74 -0.51 4.01 4.30 1gwqA1 GLY 457 HA3 -0.30 0.06 0.18 -0.51 4.01 3.44 1gwqA1 VAL 458 H -0.32 0.28 -0.28 -0.55 8.24 7.36 1gwqA1 VAL 458 HA -0.86 -0.02 0.30 -0.75 4.13 2.80 1gwqA1 VAL 458 HB -0.37 0.30 0.24 -0.04 2.12 2.25 1gwqA1 VAL 458 HG13 -0.88 0.09 -0.01 -0.04 0.97 0.12 1gwqA1 VAL 458 HG23 -0.43 -0.04 0.10 -0.04 0.95 0.54 1gwqA1 TYR 459 H -0.24 0.20 -0.36 -0.55 8.29 7.35 1gwqA1 TYR 459 HA -0.05 0.24 1.09 -0.75 4.56 5.08 1gwqA1 TYR 459 HB2 -0.01 0.04 0.03 -0.04 3.06 3.08 1gwqA1 TYR 459 HB3 -0.00 -0.01 0.18 -0.04 2.98 3.11 1gwqA1 TYR 459 HD2 0.02 0.04 -0.01 -0.04 7.15 7.17 1gwqA1 TYR 459 HE2 0.13 -0.01 -0.04 -0.04 6.85 6.88 1gwqA1 THR 460 H -0.08 0.48 -0.25 -0.55 8.28 7.87 1gwqA1 THR 460 HA 0.05 0.22 0.89 -0.75 4.39 4.78 1gwqA1 THR 460 HB 0.15 -0.02 0.15 -0.04 4.32 4.56 1gwqA1 THR 460 HG23 0.06 -0.01 -0.10 -0.04 1.22 1.13 1gwqA1 PHE 461 H -0.09 0.12 -0.18 -0.55 8.34 7.63 1gwqA1 PHE 461 HA -0.55 0.04 0.49 -0.75 4.62 3.84 1gwqA1 PHE 461 HB2 -0.06 0.09 0.12 -0.04 3.15 3.26 1gwqA1 PHE 461 HB3 -0.12 -0.16 0.08 -0.04 3.06 2.82 1gwqA1 PHE 461 HD2 -0.25 0.02 0.05 -0.04 7.28 7.06 1gwqA1 PHE 461 HE2 0.03 0.02 -0.01 -0.04 7.38 7.37 1gwqA1 PHE 461 HZ -0.03 0.03 -0.06 -0.04 7.32 7.23 1gwqA1 LEU 462 H -0.06 0.07 0.16 -0.55 8.37 7.99 1gwqA1 LEU 462 HA 0.02 0.23 0.47 -0.75 4.35 4.31 1gwqA1 SER 463 H 0.06 0.19 -0.62 -0.55 8.46 7.55 1gwqA1 SER 463 HA 0.03 0.20 0.79 -0.75 4.49 4.75 1gwqA1 SER 463 HB2 0.01 0.11 -0.12 -0.04 3.95 3.91 1gwqA1 SER 463 HB3 -0.00 -0.01 -0.07 -0.04 3.93 3.80 1gwqA1 SER 464 H 0.02 0.12 0.13 -0.55 8.46 8.18 1gwqA1 SER 464 HA 0.04 0.24 0.72 -0.75 4.49 4.73 1gwqA1 SER 464 HB2 0.03 0.05 -0.09 -0.04 3.95 3.90 1gwqA1 SER 464 HB3 0.02 -0.02 0.08 -0.04 3.93 3.97 1gwqA1 THR 465 H 0.01 0.01 0.01 -0.55 8.28 7.77 1gwqA1 THR 465 HA 0.00 0.22 0.62 -0.75 4.39 4.47 1gwqA1 THR 465 HB -0.01 0.00 0.15 -0.04 4.32 4.42 1gwqA1 THR 465 HG23 -0.01 0.03 0.07 -0.04 1.22 1.27 1gwqA1 LEU 466 H -0.00 0.22 0.19 -0.55 8.37 8.23 1gwqA1 LEU 466 HA 0.01 0.14 0.38 -0.75 4.35 4.12 1gwqA1 LEU 466 HB2 -0.01 -0.04 0.16 -0.04 1.64 1.71 1gwqA1 LEU 466 HB3 -0.00 0.08 0.02 -0.04 1.64 1.70 1gwqA1 LEU 466 HG -0.00 -0.00 0.10 -0.04 1.64 1.70 1gwqA1 LEU 466 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 1gwqA1 LEU 466 HD23 0.01 0.02 0.03 -0.04 0.89 0.90 1gwqA1 LYS 467 H -0.02 0.06 -0.16 -0.55 8.42 7.75 1gwqA1 LYS 467 HA -0.03 0.13 0.46 -0.75 4.32 4.13 1gwqA1 LYS 467 HB2 -0.03 0.06 0.11 -0.04 1.87 1.96 1gwqA1 LYS 467 HB3 -0.04 -0.07 0.08 -0.04 1.79 1.72 1gwqA1 LYS 467 HG2 -0.06 0.03 0.01 -0.04 1.46 1.41 1gwqA1 LYS 467 HG3 -0.08 -0.03 -0.10 -0.04 1.46 1.21 1gwqA1 LYS 467 HD2 -0.05 -0.03 0.11 -0.04 1.69 1.67 1gwqA1 LYS 467 HD3 -0.05 0.06 0.04 -0.04 1.68 1.69 1gwqA1 LYS 467 HE2 -0.06 0.02 0.01 -0.04 2.99 2.91 1gwqA1 LYS 467 HE3 -0.09 -0.06 0.00 -0.04 2.99 2.80 1gwqA1 SER 468 H -0.03 0.05 -0.26 -0.55 8.46 7.67 1gwqA1 SER 468 HA -0.11 -0.02 0.30 -0.75 4.49 3.92 1gwqA1 SER 468 HB2 0.04 0.18 -0.17 -0.04 3.95 3.96 1gwqA1 SER 468 HB3 -0.02 0.01 0.01 -0.04 3.93 3.90 1gwqA1 LEU 469 H 0.02 0.34 -0.29 -0.55 8.37 7.90 1gwqA1 LEU 469 HA 0.08 0.05 0.40 -0.75 4.35 4.12 1gwqA1 LEU 469 HB2 0.03 0.08 0.13 -0.04 1.64 1.83 1gwqA1 LEU 469 HB3 0.05 -0.01 0.01 -0.04 1.64 1.65 1gwqA1 LEU 469 HG 0.05 -0.03 -0.10 -0.04 1.64 1.53 1gwqA1 LEU 469 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.78 1gwqA1 LEU 469 HD23 0.06 0.00 -0.01 -0.04 0.89 0.91 1gwqA1 GLU 470 H 0.01 0.52 -0.17 -0.55 8.60 8.40 1gwqA1 GLU 470 HA 0.03 0.02 0.44 -0.75 4.29 4.02 1gwqA1 GLU 470 HB2 -0.01 0.06 0.19 -0.04 2.09 2.29 1gwqA1 GLU 470 HB3 -0.03 0.04 0.19 -0.04 1.99 2.15 1gwqA1 GLU 470 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.27 1gwqA1 GLU 470 HG3 -0.00 0.02 0.06 -0.04 2.34 2.37 1gwqA1 GLU 471 H -0.03 0.56 0.06 -0.55 8.60 8.64 1gwqA1 GLU 471 HA -0.00 0.02 0.35 -0.75 4.29 3.91 1gwqA1 GLU 471 HB2 -0.10 0.09 0.16 -0.04 2.09 2.20 1gwqA1 GLU 471 HB3 -0.08 -0.02 0.03 -0.04 1.99 1.88 1gwqA1 GLU 471 HG2 -0.11 0.14 0.06 -0.04 2.34 2.38 1gwqA1 GLU 471 HG3 -0.26 -0.09 -0.01 -0.04 2.34 1.94 1gwqA1 LYS 472 H 0.09 0.67 -0.04 -0.55 8.42 8.58 1gwqA1 LYS 472 HA 0.05 0.02 0.43 -0.75 4.32 4.06 1gwqA1 LYS 472 HB2 0.14 0.07 0.17 -0.04 1.87 2.20 1gwqA1 LYS 472 HB3 0.12 -0.02 0.07 -0.04 1.79 1.92 1gwqA1 LYS 472 HG2 0.28 -0.01 0.13 -0.04 1.46 1.81 1gwqA1 LYS 472 HG3 0.25 0.14 0.13 -0.04 1.46 1.93 1gwqA1 LYS 472 HD2 0.22 -0.02 0.06 -0.04 1.69 1.91 1gwqA1 LYS 472 HD3 0.20 0.09 0.10 -0.04 1.68 2.04 1gwqA1 LYS 472 HE2 0.16 -0.08 -0.14 -0.04 2.99 2.88 1gwqA1 LYS 472 HE3 0.15 -0.04 -0.04 -0.04 2.99 3.02 1gwqA1 ASP 473 H 0.09 0.60 -0.16 -0.55 8.40 8.39 1gwqA1 ASP 473 HA 0.18 0.01 0.39 -0.75 4.63 4.46 1gwqA1 ASP 473 HB2 0.09 0.00 0.12 -0.04 2.71 2.88 1gwqA1 ASP 473 HB3 0.08 0.15 0.15 -0.04 2.70 3.05 1gwqA1 HIS 474 H 0.14 0.44 -0.24 -0.55 8.41 8.20 1gwqA1 HIS 474 HA 0.01 0.00 0.57 -0.75 4.63 4.46 1gwqA1 HIS 474 HB2 -0.01 -0.02 0.10 -0.04 3.26 3.29 1gwqA1 HIS 474 HB3 -0.02 0.21 0.23 -0.04 3.20 3.58 1gwqA1 HIS 474 HD2 -0.05 0.03 -0.11 -0.04 6.97 6.80 1gwqA1 HIS 474 HE1 -0.02 -0.16 0.04 -0.04 7.75 7.56 1gwqA1 ILE 475 H -0.00 0.55 -0.03 -0.55 8.25 8.22 1gwqA1 ILE 475 HA -0.20 0.00 0.38 -0.75 4.18 3.61 1gwqA1 ILE 475 HB -0.18 0.11 0.23 -0.04 1.89 2.00 1gwqA1 ILE 475 HG12 0.02 -0.01 0.04 -0.04 1.49 1.49 1gwqA1 ILE 475 HG13 0.09 -0.00 0.04 -0.04 1.21 1.30 1gwqA1 ILE 475 HG23 -0.21 0.00 -0.07 -0.04 0.93 0.61 1gwqA1 ILE 475 HD13 0.19 -0.01 -0.04 -0.04 0.88 0.98 1gwqA1 HIS 476 H -0.15 0.59 -0.13 -0.55 8.41 8.17 1gwqA1 HIS 476 HA -0.02 0.04 0.42 -0.75 4.63 4.32 1gwqA1 HIS 476 HB2 0.02 0.09 0.09 -0.04 3.26 3.43 1gwqA1 HIS 476 HB3 0.02 -0.06 0.01 -0.04 3.20 3.12 1gwqA1 HIS 476 HD2 0.01 -0.04 -0.02 -0.04 6.97 6.88 1gwqA1 HIS 476 HE1 0.22 -0.01 -0.03 -0.04 7.75 7.88 1gwqA1 ARG 477 H -0.02 0.38 -0.39 -0.55 8.46 7.88 1gwqA1 ARG 477 HA 0.02 0.03 0.60 -0.75 4.34 4.24 1gwqA1 ARG 477 HB2 -0.03 0.10 0.21 -0.04 1.90 2.14 1gwqA1 ARG 477 HB3 -0.01 -0.05 0.07 -0.04 1.80 1.77 1gwqA1 ARG 477 HG2 0.03 -0.06 0.04 -0.04 1.67 1.64 1gwqA1 ARG 477 HG3 0.05 0.14 0.07 -0.04 1.67 1.88 1gwqA1 ARG 477 HD2 0.06 0.00 0.01 -0.04 3.22 3.25 1gwqA1 ARG 477 HD3 0.04 -0.05 0.02 -0.04 3.22 3.18 1gwqA1 VAL 478 H -0.19 0.52 -0.05 -0.55 8.24 7.97 1gwqA1 VAL 478 HA -0.08 0.03 0.32 -0.75 4.13 3.64 1gwqA1 VAL 478 HB -0.15 0.09 0.13 -0.04 2.12 2.15 1gwqA1 VAL 478 HG13 -0.06 0.03 -0.06 -0.04 0.97 0.84 1gwqA1 VAL 478 HG23 -0.31 0.02 -0.00 -0.04 0.95 0.61 1gwqA1 LEU 479 H -0.05 0.58 -0.16 -0.55 8.37 8.20 1gwqA1 LEU 479 HA -0.01 0.00 0.35 -0.75 4.35 3.94 1gwqA1 LEU 479 HB2 0.07 0.11 0.15 -0.04 1.64 1.92 1gwqA1 LEU 479 HB3 0.05 -0.07 0.02 -0.04 1.64 1.60 1gwqA1 LEU 479 HG -0.04 0.14 0.04 -0.04 1.64 1.74 1gwqA1 LEU 479 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.72 1gwqA1 LEU 479 HD23 -0.00 -0.02 0.05 -0.04 0.89 0.88 1gwqA1 ASP 480 H 0.02 0.47 -0.40 -0.55 8.40 7.94 1gwqA1 ASP 480 HA 0.02 -0.03 0.47 -0.75 4.63 4.33 1gwqA1 ASP 480 HB2 0.01 0.22 0.24 -0.04 2.71 3.15 1gwqA1 ASP 480 HB3 0.01 -0.09 0.05 -0.04 2.70 2.63 1gwqA1 LYS 481 H -0.01 0.49 -0.14 -0.55 8.42 8.20 1gwqA1 LYS 481 HA -0.01 0.00 0.46 -0.75 4.32 4.02 1gwqA1 LYS 481 HB2 -0.03 0.15 0.22 -0.04 1.87 2.17 1gwqA1 LYS 481 HB3 -0.02 -0.07 -0.05 -0.04 1.79 1.61 1gwqA1 LYS 481 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.41 1gwqA1 LYS 481 HG3 -0.02 0.04 0.04 -0.04 1.46 1.48 1gwqA1 LYS 481 HD2 -0.02 0.01 -0.08 -0.04 1.69 1.56 1gwqA1 LYS 481 HD3 -0.02 -0.17 0.01 -0.04 1.68 1.45 1gwqA1 LYS 481 HE2 -0.01 0.10 0.01 -0.04 2.99 3.05 1gwqA1 LYS 481 HE3 -0.02 0.34 -0.19 -0.04 2.99 3.08 1gwqA1 ILE 482 H -0.01 0.61 -0.11 -0.55 8.25 8.19 1gwqA1 ILE 482 HA -0.01 -0.02 0.38 -0.75 4.18 3.78 1gwqA1 ILE 482 HB -0.01 0.09 0.12 -0.04 1.89 2.06 1gwqA1 ILE 482 HG12 -0.02 -0.05 -0.01 -0.04 1.49 1.36 1gwqA1 ILE 482 HG13 -0.02 0.08 0.00 -0.04 1.21 1.24 1gwqA1 ILE 482 HG23 -0.01 0.00 -0.04 -0.04 0.93 0.84 1gwqA1 ILE 482 HD13 -0.03 -0.00 -0.16 -0.04 0.88 0.65 1gwqA1 THR 483 H 0.01 0.56 -0.16 -0.55 8.28 8.15 1gwqA1 THR 483 HA 0.02 -0.01 0.32 -0.75 4.39 3.96 1gwqA1 THR 483 HB 0.02 0.10 0.19 -0.04 4.32 4.59 1gwqA1 THR 483 HG23 0.03 -0.03 -0.07 -0.04 1.22 1.11 1gwqA1 ASP 484 H 0.01 0.70 -0.08 -0.55 8.40 8.49 1gwqA1 ASP 484 HA 0.03 -0.06 0.33 -0.75 4.63 4.17 1gwqA1 ASP 484 HB2 -0.00 0.17 0.16 -0.04 2.71 3.00 1gwqA1 ASP 484 HB3 0.01 -0.12 0.05 -0.04 2.70 2.59 1gwqA1 THR 485 H 0.01 0.70 -0.24 -0.55 8.28 8.20 1gwqA1 THR 485 HA 0.05 -0.14 0.53 -0.75 4.39 4.07 1gwqA1 THR 485 HB 0.01 0.17 0.21 -0.04 4.32 4.67 1gwqA1 THR 485 HG23 0.02 -0.04 0.04 -0.04 1.22 1.20 1gwqA1 LEU 486 H 0.02 0.85 0.11 -0.55 8.37 8.81 1gwqA1 LEU 486 HA 0.02 -0.05 0.41 -0.75 4.35 3.98 1gwqA1 LEU 486 HB2 0.02 0.20 0.25 -0.04 1.64 2.07 1gwqA1 LEU 486 HB3 0.02 -0.07 0.03 -0.04 1.64 1.58 1gwqA1 LEU 486 HG -0.00 0.02 0.03 -0.04 1.64 1.65 1gwqA1 LEU 486 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 1gwqA1 LEU 486 HD23 -0.01 -0.01 0.05 -0.04 0.89 0.88 1gwqA1 ILE 487 H 0.04 0.61 -0.08 -0.55 8.25 8.27 1gwqA1 ILE 487 HA 0.03 -0.02 0.37 -0.75 4.18 3.81 1gwqA1 ILE 487 HB 0.05 0.13 0.12 -0.04 1.89 2.15 1gwqA1 ILE 487 HG12 0.04 0.08 -0.00 -0.04 1.49 1.57 1gwqA1 ILE 487 HG13 0.04 -0.02 -0.05 -0.04 1.21 1.14 1gwqA1 ILE 487 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.79 1gwqA1 ILE 487 HD13 0.04 -0.01 -0.09 -0.04 0.88 0.77 1gwqA1 HIS 488 H 0.14 0.59 -0.13 -0.55 8.41 8.46 1gwqA1 HIS 488 HA 0.00 -0.02 0.51 -0.75 4.63 4.37 1gwqA1 HIS 488 HB2 0.00 0.02 0.16 -0.04 3.26 3.41 1gwqA1 HIS 488 HB3 -0.00 0.13 0.25 -0.04 3.20 3.53 1gwqA1 HIS 488 HD2 -0.00 0.05 -0.16 -0.04 6.97 6.81 1gwqA1 HIS 488 HE1 0.00 0.03 0.03 -0.04 7.75 7.76 1gwqA1 LEU 489 H 0.05 0.65 -0.03 -0.55 8.37 8.50 1gwqA1 LEU 489 HA -0.10 -0.01 0.36 -0.75 4.35 3.85 1gwqA1 LEU 489 HB2 0.00 0.11 0.12 -0.04 1.64 1.83 1gwqA1 LEU 489 HB3 -0.01 -0.07 -0.01 -0.04 1.64 1.51 1gwqA1 LEU 489 HG 0.07 0.12 0.05 -0.04 1.64 1.83 1gwqA1 LEU 489 HD13 0.01 -0.04 -0.17 -0.04 0.93 0.69 1gwqA1 LEU 489 HD23 0.02 -0.03 -0.02 -0.04 0.89 0.83 1gwqA1 MET 490 H -0.02 0.55 -0.21 -0.55 8.47 8.24 1gwqA1 MET 490 HA -0.03 0.04 0.43 -0.75 4.52 4.21 1gwqA1 MET 490 HB2 -0.01 0.11 0.12 -0.04 2.15 2.33 1gwqA1 MET 490 HB3 -0.01 -0.10 0.03 -0.04 2.03 1.91 1gwqA1 MET 490 HG2 -0.00 -0.04 0.01 -0.04 2.63 2.56 1gwqA1 MET 490 HG3 0.00 0.22 0.09 -0.04 2.56 2.83 1gwqA1 MET 490 HE3 0.02 -0.02 -0.17 -0.04 2.10 1.88 1gwqA1 ALA 491 H -0.07 0.50 -0.09 -0.55 8.40 8.19 1gwqA1 ALA 491 HA -0.04 0.12 0.52 -0.75 4.34 4.18 1gwqA1 ALA 491 HB3 -0.04 -0.00 0.12 -0.04 1.41 1.44 1gwqA1 LYS 492 H -0.21 0.51 -0.11 -0.55 8.42 8.06 1gwqA1 LYS 492 HA -0.11 0.01 0.42 -0.75 4.32 3.88 1gwqA1 LYS 492 HB2 -0.40 -0.06 0.14 -0.04 1.87 1.51 1gwqA1 LYS 492 HB3 -0.23 0.15 0.18 -0.04 1.79 1.85 1gwqA1 LYS 492 HG2 -0.07 0.03 -0.04 -0.04 1.46 1.33 1gwqA1 LYS 492 HG3 -0.08 -0.04 0.10 -0.04 1.46 1.41 1gwqA1 LYS 492 HD2 -0.12 -0.00 -0.00 -0.04 1.69 1.53 1gwqA1 LYS 492 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.60 1gwqA1 LYS 492 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 1gwqA1 LYS 492 HE3 -0.08 0.01 0.02 -0.04 2.99 2.90 1gwqA1 ALA 493 H -0.07 0.22 -0.58 -0.55 8.40 7.42 1gwqA1 ALA 493 HA -0.03 0.07 0.57 -0.75 4.34 4.20 1gwqA1 ALA 493 HB3 -0.02 0.01 0.12 -0.04 1.41 1.47 1gwqA1 GLY 494 H -0.04 0.45 -0.42 -0.55 8.43 7.87 1gwqA1 GLY 494 HA2 -0.03 0.01 0.29 -0.51 4.01 3.77 1gwqA1 GLY 494 HA3 -0.02 0.08 0.60 -0.51 4.01 4.16 1gwqA1 LEU 495 H -0.03 0.42 0.01 -0.55 8.37 8.22 1gwqA1 LEU 495 HA -0.02 0.10 0.55 -0.75 4.35 4.23 1gwqA1 LEU 495 HB2 -0.03 -0.01 -0.07 -0.04 1.64 1.49 1gwqA1 LEU 495 HB3 -0.03 -0.17 0.09 -0.04 1.64 1.49 1gwqA1 LEU 495 HG -0.02 0.15 0.04 -0.04 1.64 1.77 1gwqA1 LEU 495 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.76 1gwqA1 LEU 495 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.73 1gwqA1 THR 496 H -0.03 0.07 0.20 -0.55 8.28 7.97 1gwqA1 THR 496 HA -0.03 0.22 0.49 -0.75 4.39 4.32 1gwqA1 THR 496 HB -0.05 -0.06 0.22 -0.04 4.32 4.39 1gwqA1 THR 496 HG23 -0.03 0.06 0.10 -0.04 1.22 1.31 1gwqA1 LEU 497 H -0.06 0.20 0.18 -0.55 8.37 8.14 1gwqA1 LEU 497 HA -0.07 0.14 0.39 -0.75 4.35 4.05 1gwqA1 LEU 497 HB2 -0.05 0.04 0.21 -0.04 1.64 1.80 1gwqA1 LEU 497 HB3 -0.09 -0.01 0.10 -0.04 1.64 1.59 1gwqA1 LEU 497 HG -0.02 -0.00 -0.00 -0.04 1.64 1.58 1gwqA1 LEU 497 HD13 -0.01 0.02 0.04 -0.04 0.93 0.94 1gwqA1 LEU 497 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 1gwqA1 GLN 498 H -0.17 0.10 -0.08 -0.55 8.47 7.76 1gwqA1 GLN 498 HA -1.26 0.09 0.38 -0.75 4.36 2.81 1gwqA1 GLN 498 HB2 -0.14 0.03 0.08 -0.04 2.15 2.09 1gwqA1 GLN 498 HB3 -0.11 -0.03 0.07 -0.04 2.02 1.91 1gwqA1 GLN 498 HG2 -0.03 0.02 -0.21 -0.04 2.40 2.14 1gwqA1 GLN 498 HG3 0.10 0.01 0.04 -0.04 2.39 2.50 1gwqA1 GLN 498 HE21 0.04 0.03 -0.01 -0.04 6.97 6.99 1gwqA1 GLN 498 HE22 0.10 0.00 -0.01 -0.04 7.69 7.75 1gwqA1 GLN 499 H -0.12 -0.02 -0.44 -0.55 8.47 7.34 1gwqA1 GLN 499 HA -0.04 0.09 0.41 -0.75 4.36 4.06 1gwqA1 GLN 499 HB2 -0.04 -0.04 0.15 -0.04 2.15 2.17 1gwqA1 GLN 499 HB3 -0.02 0.09 0.04 -0.04 2.02 2.09 1gwqA1 GLN 499 HG2 -0.02 0.08 0.02 -0.04 2.40 2.44 1gwqA1 GLN 499 HG3 -0.04 -0.11 0.00 -0.04 2.39 2.20 1gwqA1 GLN 499 HE21 -0.01 0.07 0.04 -0.04 6.97 7.03 1gwqA1 GLN 499 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 1gwqA1 GLN 500 H -0.08 0.72 -0.16 -0.55 8.47 8.40 1gwqA1 GLN 500 HA -0.01 0.01 0.32 -0.75 4.36 3.93 1gwqA1 GLN 500 HB2 -0.03 0.05 0.12 -0.04 2.15 2.25 1gwqA1 GLN 500 HB3 -0.00 -0.04 0.03 -0.04 2.02 1.98 1gwqA1 GLN 500 HG2 -0.03 -0.05 -0.20 -0.04 2.40 2.08 1gwqA1 GLN 500 HG3 -0.05 0.46 -0.17 -0.04 2.39 2.60 1gwqA1 GLN 500 HE21 -0.02 -0.08 -0.06 -0.04 6.97 6.77 1gwqA1 GLN 500 HE22 -0.03 0.43 -0.24 -0.04 7.69 7.80 1gwqA1 HIS 501 H -0.15 0.57 -0.05 -0.55 8.41 8.24 1gwqA1 HIS 501 HA 0.01 0.00 0.32 -0.75 4.63 4.21 1gwqA1 HIS 501 HB2 0.01 -0.02 0.05 -0.04 3.26 3.26 1gwqA1 HIS 501 HB3 0.01 0.00 0.09 -0.04 3.20 3.26 1gwqA1 HIS 501 HD2 0.01 0.05 0.02 -0.04 6.97 7.00 1gwqA1 HIS 501 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.65 1gwqA1 GLN 502 H 0.12 0.56 -0.16 -0.55 8.47 8.45 1gwqA1 GLN 502 HA 0.12 -0.04 0.41 -0.75 4.36 4.09 1gwqA1 GLN 502 HB2 0.05 0.12 0.18 -0.04 2.15 2.46 1gwqA1 GLN 502 HB3 0.06 -0.06 0.04 -0.04 2.02 2.02 1gwqA1 GLN 502 HG2 0.15 -0.07 0.05 -0.04 2.40 2.48 1gwqA1 GLN 502 HG3 0.21 0.24 0.15 -0.04 2.39 2.94 1gwqA1 GLN 502 HE21 0.05 -0.03 -0.03 -0.04 6.97 6.92 1gwqA1 GLN 502 HE22 0.13 -0.03 -0.01 -0.04 7.69 7.75 1gwqA1 ARG 503 H 0.04 0.67 -0.07 -0.55 8.46 8.55 1gwqA1 ARG 503 HA 0.05 -0.01 0.44 -0.75 4.34 4.07 1gwqA1 ARG 503 HB2 0.02 0.04 0.10 -0.04 1.90 2.02 1gwqA1 ARG 503 HB3 0.02 0.05 0.13 -0.04 1.80 1.96 1gwqA1 ARG 503 HG2 0.03 -0.07 -0.02 -0.04 1.67 1.57 1gwqA1 ARG 503 HG3 0.04 0.01 0.05 -0.04 1.67 1.72 1gwqA1 ARG 503 HD2 0.01 0.02 0.00 -0.04 3.22 3.22 1gwqA1 ARG 503 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1gwqA1 LEU 504 H 0.05 0.58 -0.10 -0.55 8.37 8.36 1gwqA1 LEU 504 HA 0.04 -0.02 0.31 -0.75 4.35 3.94 1gwqA1 LEU 504 HB2 0.04 -0.01 0.07 -0.04 1.64 1.70 1gwqA1 LEU 504 HB3 0.06 0.18 0.18 -0.04 1.64 2.02 1gwqA1 LEU 504 HG 0.04 -0.02 -0.20 -0.04 1.64 1.42 1gwqA1 LEU 504 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 1gwqA1 LEU 504 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 1gwqA1 ALA 505 H 0.06 0.49 -0.17 -0.55 8.40 8.24 1gwqA1 ALA 505 HA 0.04 -0.00 0.45 -0.75 4.34 4.08 1gwqA1 ALA 505 HB3 0.04 0.02 0.07 -0.04 1.41 1.49 1gwqA1 GLN 506 H 0.06 0.59 -0.05 -0.55 8.47 8.53 1gwqA1 GLN 506 HA 0.06 -0.03 0.42 -0.75 4.36 4.06 1gwqA1 GLN 506 HB2 0.06 0.08 0.22 -0.04 2.15 2.47 1gwqA1 GLN 506 HB3 0.07 -0.03 0.01 -0.04 2.02 2.03 1gwqA1 GLN 506 HG2 0.04 -0.04 0.02 -0.04 2.40 2.38 1gwqA1 GLN 506 HG3 0.05 -0.02 0.05 -0.04 2.39 2.42 1gwqA1 GLN 506 HE21 0.03 -0.03 -0.09 -0.04 6.97 6.84 1gwqA1 GLN 506 HE22 0.04 -0.03 -0.04 -0.04 7.69 7.61 1gwqA1 LEU 507 H 0.07 0.75 -0.08 -0.55 8.37 8.57 1gwqA1 LEU 507 HA 0.17 0.00 0.45 -0.75 4.35 4.22 1gwqA1 LEU 507 HB2 0.06 0.08 0.08 -0.04 1.64 1.81 1gwqA1 LEU 507 HB3 0.07 -0.07 -0.00 -0.04 1.64 1.60 1gwqA1 LEU 507 HG 0.06 0.25 0.08 -0.04 1.64 1.98 1gwqA1 LEU 507 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.81 1gwqA1 LEU 507 HD23 0.07 -0.01 -0.06 -0.04 0.89 0.84 1gwqA1 LEU 508 H 0.07 0.66 -0.02 -0.55 8.37 8.52 1gwqA1 LEU 508 HA 0.07 -0.01 0.52 -0.75 4.35 4.17 1gwqA1 LEU 508 HB2 0.05 0.05 0.18 -0.04 1.64 1.88 1gwqA1 LEU 508 HB3 0.05 -0.06 0.08 -0.04 1.64 1.66 1gwqA1 LEU 508 HG 0.05 0.44 0.15 -0.04 1.64 2.23 1gwqA1 LEU 508 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.87 1gwqA1 LEU 508 HD23 0.04 -0.03 -0.06 -0.04 0.89 0.79 1gwqA1 LEU 509 H 0.07 0.81 -0.09 -0.55 8.37 8.62 1gwqA1 LEU 509 HA 0.07 -0.02 0.38 -0.75 4.35 4.02 1gwqA1 LEU 509 HB2 0.08 0.15 0.13 -0.04 1.64 1.97 1gwqA1 LEU 509 HB3 0.11 -0.08 0.04 -0.04 1.64 1.67 1gwqA1 LEU 509 HG 0.05 0.20 0.05 -0.04 1.64 1.90 1gwqA1 LEU 509 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 1gwqA1 LEU 509 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.83 1gwqA1 ILE 510 H 0.12 0.43 -0.31 -0.55 8.25 7.94 1gwqA1 ILE 510 HA 0.16 -0.04 0.43 -0.75 4.18 3.98 1gwqA1 ILE 510 HB 0.22 0.21 0.14 -0.04 1.89 2.41 1gwqA1 ILE 510 HG12 -0.07 -0.09 0.03 -0.04 1.49 1.31 1gwqA1 ILE 510 HG13 0.09 0.32 0.14 -0.04 1.21 1.72 1gwqA1 ILE 510 HG23 -0.19 -0.03 -0.03 -0.04 0.93 0.64 1gwqA1 ILE 510 HD13 0.13 -0.02 -0.06 -0.04 0.88 0.88 1gwqA1 LEU 511 H 0.12 0.45 -0.31 -0.55 8.37 8.08 1gwqA1 LEU 511 HA 0.09 -0.06 0.31 -0.75 4.35 3.95 1gwqA1 LEU 511 HB2 0.06 0.18 0.12 -0.04 1.64 1.96 1gwqA1 LEU 511 HB3 0.06 -0.08 0.07 -0.04 1.64 1.64 1gwqA1 LEU 511 HG 0.09 0.17 0.16 -0.04 1.64 2.02 1gwqA1 LEU 511 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 1gwqA1 LEU 511 HD23 0.11 -0.04 -0.06 -0.04 0.89 0.86 1gwqA1 SER 512 H 0.06 0.46 -0.24 -0.55 8.46 8.19 1gwqA1 SER 512 HA -0.00 0.03 0.42 -0.75 4.49 4.19 1gwqA1 SER 512 HB2 -0.20 0.07 0.05 -0.04 3.95 3.82 1gwqA1 SER 512 HB3 -0.11 -0.06 0.05 -0.04 3.93 3.77 1gwqA1 HIS 513 H 0.15 0.39 -0.09 -0.55 8.41 8.32 1gwqA1 HIS 513 HA 0.02 0.02 0.48 -0.75 4.63 4.39 1gwqA1 HIS 513 HB2 -0.04 0.15 0.14 -0.04 3.26 3.48 1gwqA1 HIS 513 HB3 -0.02 0.00 0.05 -0.04 3.20 3.19 1gwqA1 HIS 513 HD2 -0.05 -0.04 0.01 -0.04 6.97 6.85 1gwqA1 HIS 513 HE1 -0.02 -0.01 -0.06 -0.04 7.75 7.61 1gwqA1 ILE 514 H 0.09 0.46 -0.15 -0.55 8.25 8.10 1gwqA1 ILE 514 HA 0.03 -0.01 0.47 -0.75 4.18 3.92 1gwqA1 ILE 514 HB 0.06 0.08 0.09 -0.04 1.89 2.08 1gwqA1 ILE 514 HG12 0.01 -0.04 -0.07 -0.04 1.49 1.35 1gwqA1 ILE 514 HG13 0.04 0.10 -0.06 -0.04 1.21 1.25 1gwqA1 ILE 514 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.84 1gwqA1 ILE 514 HD13 0.13 0.00 -0.10 -0.04 0.88 0.87 1gwqA1 ARG 515 H 0.04 0.64 -0.06 -0.55 8.46 8.52 1gwqA1 ARG 515 HA -0.00 -0.00 0.40 -0.75 4.34 3.98 1gwqA1 ARG 515 HB2 0.02 0.08 0.18 -0.04 1.90 2.14 1gwqA1 ARG 515 HB3 0.03 0.15 0.19 -0.04 1.80 2.13 1gwqA1 ARG 515 HG2 0.02 -0.00 0.01 -0.04 1.67 1.66 1gwqA1 ARG 515 HG3 0.03 -0.05 -0.13 -0.04 1.67 1.47 1gwqA1 ARG 515 HD2 0.01 -0.04 0.07 -0.04 3.22 3.21 1gwqA1 ARG 515 HD3 0.01 -0.01 0.06 -0.04 3.22 3.24 1gwqA1 HIS 516 H 0.11 0.51 -0.24 -0.55 8.41 8.24 1gwqA1 HIS 516 HA -0.02 -0.01 0.42 -0.75 4.63 4.27 1gwqA1 HIS 516 HB2 -0.06 0.07 0.13 -0.04 3.26 3.37 1gwqA1 HIS 516 HB3 -0.02 0.16 0.18 -0.04 3.20 3.48 1gwqA1 HIS 516 HD2 0.01 0.00 -0.07 -0.04 6.97 6.87 1gwqA1 HIS 516 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 1gwqA1 MET 517 H 0.07 0.61 -0.03 -0.55 8.47 8.56 1gwqA1 MET 517 HA -0.08 -0.05 0.40 -0.75 4.52 4.04 1gwqA1 MET 517 HB2 -0.01 0.11 0.16 -0.04 2.15 2.37 1gwqA1 MET 517 HB3 -0.04 -0.07 0.01 -0.04 2.03 1.90 1gwqA1 MET 517 HG2 0.02 -0.08 0.03 -0.04 2.63 2.56 1gwqA1 MET 517 HG3 0.07 0.19 0.07 -0.04 2.56 2.85 1gwqA1 MET 517 HE3 -0.02 0.01 -0.15 -0.04 2.10 1.90 1gwqA1 SER 518 H -0.06 0.70 -0.21 -0.55 8.46 8.35 1gwqA1 SER 518 HA -0.16 -0.06 0.40 -0.75 4.49 3.92 1gwqA1 SER 518 HB2 -0.15 -0.07 -0.10 -0.04 3.95 3.58 1gwqA1 SER 518 HB3 -0.09 0.18 0.15 -0.04 3.93 4.13 1gwqA1 ASN 519 H -0.08 0.67 0.01 -0.55 8.53 8.59 1gwqA1 ASN 519 HA -0.04 0.05 0.54 -0.75 4.76 4.55 1gwqA1 ASN 519 HB2 -0.08 0.07 0.18 -0.04 2.88 3.01 1gwqA1 ASN 519 HB3 -0.03 -0.06 0.04 -0.04 2.79 2.70 1gwqA1 ASN 519 HD21 0.03 -0.02 -0.05 -0.04 7.03 6.94 1gwqA1 ASN 519 HD22 0.04 -0.06 -0.03 -0.04 7.74 7.65 1gwqA1 LYS 520 H -0.17 0.56 -0.08 -0.55 8.42 8.18 1gwqA1 LYS 520 HA -0.05 0.05 0.55 -0.75 4.32 4.11 1gwqA1 LYS 520 HB2 -0.12 0.10 0.09 -0.04 1.87 1.89 1gwqA1 LYS 520 HB3 -0.05 -0.09 0.02 -0.04 1.79 1.63 1gwqA1 LYS 520 HG2 -0.42 0.11 0.04 -0.04 1.46 1.15 1gwqA1 LYS 520 HG3 -0.24 -0.04 -0.01 -0.04 1.46 1.13 1gwqA1 LYS 520 HD2 -0.05 -0.03 0.00 -0.04 1.69 1.56 1gwqA1 LYS 520 HD3 -0.05 -0.03 0.05 -0.04 1.68 1.61 1gwqA1 LYS 520 HE2 -0.04 0.00 -0.03 -0.04 2.99 2.89 1gwqA1 LYS 520 HE3 -0.19 0.04 -0.04 -0.04 2.99 2.76 1gwqA1 GLY 521 H -0.08 0.60 -0.11 -0.55 8.43 8.29 1gwqA1 GLY 521 HA2 0.03 -0.03 0.48 -0.51 4.01 3.98 1gwqA1 GLY 521 HA3 -0.04 0.08 0.31 -0.51 4.01 3.85 1gwqA1 MET 522 H -0.10 0.69 -0.10 -0.55 8.47 8.41 1gwqA1 MET 522 HA -0.02 -0.01 0.40 -0.75 4.52 4.14 1gwqA1 MET 522 HB2 -0.19 0.20 0.22 -0.04 2.15 2.34 1gwqA1 MET 522 HB3 -0.04 0.06 0.09 -0.04 2.03 2.10 1gwqA1 MET 522 HG2 -0.46 0.07 0.04 -0.04 2.63 2.24 1gwqA1 MET 522 HG3 -0.03 -0.04 0.02 -0.04 2.56 2.47 1gwqA1 MET 522 HE3 -1.08 0.01 0.02 -0.04 2.10 1.01 1gwqA1 GLU 523 H 0.02 0.48 -0.20 -0.55 8.60 8.35 1gwqA1 GLU 523 HA 0.08 0.03 0.35 -0.75 4.29 4.00 1gwqA1 GLU 523 HB2 0.04 0.08 0.21 -0.04 2.09 2.38 1gwqA1 GLU 523 HB3 0.06 -0.07 0.02 -0.04 1.99 1.95 1gwqA1 GLU 523 HG2 0.01 0.21 0.13 -0.04 2.34 2.65 1gwqA1 GLU 523 HG3 0.01 -0.05 0.05 -0.04 2.34 2.31 1gwqA1 HIS 524 H 0.15 0.71 -0.13 -0.55 8.41 8.59 1gwqA1 HIS 524 HA 0.04 -0.04 0.43 -0.75 4.63 4.31 1gwqA1 HIS 524 HB2 0.01 0.06 0.13 -0.04 3.26 3.42 1gwqA1 HIS 524 HB3 0.02 0.08 0.18 -0.04 3.20 3.44 1gwqA1 HIS 524 HD2 0.00 -0.03 0.01 -0.04 6.97 6.91 1gwqA1 HIS 524 HE1 -0.00 -0.06 -0.07 -0.04 7.75 7.57 1gwqA1 LEU 525 H 0.15 0.81 -0.15 -0.55 8.37 8.63 1gwqA1 LEU 525 HA 0.09 -0.06 0.41 -0.75 4.35 4.04 1gwqA1 LEU 525 HB2 0.16 0.05 0.08 -0.04 1.64 1.89 1gwqA1 LEU 525 HB3 0.17 0.11 0.08 -0.04 1.64 1.96 1gwqA1 LEU 525 HG 0.17 -0.01 -0.06 -0.04 1.64 1.70 1gwqA1 LEU 525 HD13 0.15 -0.03 0.03 -0.04 0.93 1.03 1gwqA1 LEU 525 HD23 0.35 -0.01 -0.05 -0.04 0.89 1.15 1gwqA1 TYR 526 H 0.19 0.58 -0.24 -0.55 8.29 8.28 1gwqA1 TYR 526 HA 0.04 0.01 0.51 -0.75 4.56 4.36 1gwqA1 TYR 526 HB2 0.05 0.11 0.09 -0.04 3.06 3.27 1gwqA1 TYR 526 HB3 0.02 0.10 0.19 -0.04 2.98 3.25 1gwqA1 TYR 526 HD2 0.04 0.01 -0.07 -0.04 7.15 7.09 1gwqA1 TYR 526 HE2 0.03 -0.02 -0.04 -0.04 6.85 6.79 1gwqA1 SER 527 H 0.05 0.68 -0.01 -0.55 8.46 8.63 1gwqA1 SER 527 HA -0.07 0.01 0.37 -0.75 4.49 4.04 1gwqA1 SER 527 HB2 -0.16 0.14 0.23 -0.04 3.95 4.12 1gwqA1 SER 527 HB3 -0.11 -0.06 0.01 -0.04 3.93 3.72 1gwqA1 MET 528 H -0.19 0.65 -0.05 -0.55 8.47 8.33 1gwqA1 MET 528 HA -0.11 -0.03 0.36 -0.75 4.52 3.99 1gwqA1 MET 528 HB2 -0.05 0.15 0.12 -0.04 2.15 2.33 1gwqA1 MET 528 HB3 -0.04 -0.13 0.04 -0.04 2.03 1.86 1gwqA1 MET 528 HG2 -0.49 0.25 0.17 -0.04 2.63 2.51 1gwqA1 MET 528 HG3 -0.10 -0.04 -0.02 -0.04 2.56 2.36 1gwqA1 MET 528 HE3 -0.24 0.03 0.05 -0.04 2.10 1.90 1gwqA1 LYS 529 H -0.10 0.50 -0.41 -0.55 8.42 7.85 1gwqA1 LYS 529 HA -0.07 -0.08 0.51 -0.75 4.32 3.92 1gwqA1 LYS 529 HB2 -0.04 0.06 0.17 -0.04 1.87 2.01 1gwqA1 LYS 529 HB3 -0.25 0.18 0.15 -0.04 1.79 1.83 1gwqA1 LYS 529 HG2 -0.10 -0.03 0.06 -0.04 1.46 1.35 1gwqA1 LYS 529 HG3 -0.04 -0.03 0.06 -0.04 1.46 1.41 1gwqA1 LYS 529 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 1gwqA1 LYS 529 HD3 -0.18 0.04 -0.04 -0.04 1.68 1.45 1gwqA1 LYS 529 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1gwqA1 LYS 529 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1gwqA1 CYS 530 H -0.22 0.50 -0.16 -0.55 8.50 8.08 1gwqA1 CYS 530 HA -0.15 0.06 0.65 -0.75 4.58 4.39 1gwqA1 CYS 530 HB2 -0.17 0.12 0.21 -0.04 2.97 3.09 1gwqA1 CYS 530 HB3 -0.10 -0.08 0.07 -0.04 2.97 2.82 1gwqA1 LYS 531 H -0.09 0.37 -0.14 -0.55 8.42 8.00 1gwqA1 LYS 531 HA -0.05 0.14 0.72 -0.75 4.32 4.38 1gwqA1 LYS 531 HB2 -0.05 -0.03 0.02 -0.04 1.87 1.77 1gwqA1 LYS 531 HB3 -0.04 -0.05 0.14 -0.04 1.79 1.79 1gwqA1 LYS 531 HG2 -0.04 -0.01 -0.05 -0.04 1.46 1.31 1gwqA1 LYS 531 HG3 -0.07 0.25 -0.08 -0.04 1.46 1.52 1gwqA1 LYS 531 HD2 -0.06 -0.04 -0.06 -0.04 1.69 1.48 1gwqA1 LYS 531 HD3 -0.04 -0.04 -0.01 -0.04 1.68 1.55 1gwqA1 LYS 531 HE2 -0.04 0.02 -0.06 -0.04 2.99 2.87 1gwqA1 LYS 531 HE3 -0.09 -0.03 -0.16 -0.04 2.99 2.67 1gwqA1 ASN 532 H -0.06 0.23 -0.48 -0.55 8.53 7.67 1gwqA1 ASN 532 HA -0.05 0.08 0.26 -0.75 4.76 4.31 1gwqA1 ASN 532 HB2 -0.03 0.12 -0.16 -0.04 2.88 2.77 1gwqA1 ASN 532 HB3 -0.03 -0.06 0.17 -0.04 2.79 2.83 1gwqA1 ASN 532 HD21 -0.03 -0.01 -0.06 -0.04 7.03 6.89 1gwqA1 ASN 532 HD22 -0.03 -0.00 -0.17 -0.04 7.74 7.50 1gwqA1 VAL 533 H -0.04 0.33 0.03 -0.55 8.24 8.01 1gwqA1 VAL 533 HA -0.01 0.16 0.83 -0.75 4.13 4.35 1gwqA1 VAL 533 HB -0.02 -0.01 0.04 -0.04 2.12 2.09 1gwqA1 VAL 533 HG13 0.01 -0.04 -0.09 -0.04 0.97 0.81 1gwqA1 VAL 533 HG23 -0.02 0.00 -0.21 -0.04 0.95 0.68 1gwqA1 VAL 534 H -0.02 0.09 -0.02 -0.55 8.24 7.74 1gwqA1 VAL 534 HA 0.04 0.09 0.45 -0.75 4.13 3.96 1gwqA1 VAL 534 HB -0.00 -0.01 0.08 -0.04 2.12 2.15 1gwqA1 VAL 534 HG13 0.08 0.07 -0.11 -0.04 0.97 0.98 1gwqA1 VAL 534 HG23 0.03 0.00 -0.10 -0.04 0.95 0.84 1gwqA1 PRO 535 HA -0.17 0.07 0.30 -0.51 4.44 4.13 1gwqA1 PRO 535 HB2 -1.06 -0.04 -0.05 -0.04 2.28 1.08 1gwqA1 PRO 535 HB3 -0.27 0.02 0.09 -0.04 2.02 1.82 1gwqA1 PRO 535 HG2 0.22 0.01 0.11 -0.04 2.03 2.33 1gwqA1 PRO 535 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 1gwqA1 PRO 535 HD2 0.17 0.03 0.17 -0.04 3.68 4.01 1gwqA1 PRO 535 HD3 0.05 0.36 0.32 -0.04 3.65 4.34 1gwqA1 LEU 536 H -0.28 0.12 0.09 -0.55 8.37 7.75 1gwqA1 LEU 536 HA -0.13 0.21 0.56 -0.75 4.35 4.23 1gwqA1 LEU 536 HB2 -0.14 -0.02 0.21 -0.04 1.64 1.64 1gwqA1 LEU 536 HB3 -0.09 -0.03 0.12 -0.04 1.64 1.59 1gwqA1 LEU 536 HG -0.09 0.02 0.02 -0.04 1.64 1.54 1gwqA1 LEU 536 HD13 -0.05 -0.00 0.02 -0.04 0.93 0.85 1gwqA1 LEU 536 HD23 -0.05 0.03 -0.06 -0.04 0.89 0.77 1gwqA1 TYR 537 H -0.08 0.51 0.02 -0.55 8.29 8.19 1gwqA1 TYR 537 HA -0.02 0.14 0.78 -0.75 4.56 4.70 1gwqA1 TYR 537 HB2 -0.03 0.01 0.14 -0.04 3.06 3.15 1gwqA1 TYR 537 HB3 -0.03 -0.09 0.06 -0.04 2.98 2.88 1gwqA1 TYR 537 HD2 -0.00 0.03 -0.08 -0.04 7.15 7.06 1gwqA1 TYR 537 HE2 0.01 0.04 -0.06 -0.04 6.85 6.79 1gwqA1 ASP 538 H 0.05 0.28 0.15 -0.55 8.40 8.34 1gwqA1 ASP 538 HA 0.01 0.09 0.32 -0.75 4.63 4.29 1gwqA1 ASP 538 HB2 0.02 -0.03 0.15 -0.04 2.71 2.80 1gwqA1 ASP 538 HB3 0.00 0.05 -0.00 -0.04 2.70 2.71 1gwqA1 LEU 539 H 0.00 0.11 -0.06 -0.55 8.37 7.88 1gwqA1 LEU 539 HA -0.06 0.12 0.53 -0.75 4.35 4.18 1gwqA1 LEU 539 HB2 -0.04 0.02 0.09 -0.04 1.64 1.67 1gwqA1 LEU 539 HB3 -0.06 -0.01 0.11 -0.04 1.64 1.63 1gwqA1 LEU 539 HG -0.14 0.02 -0.15 -0.04 1.64 1.32 1gwqA1 LEU 539 HD13 -0.07 0.00 0.03 -0.04 0.93 0.85 1gwqA1 LEU 539 HD23 -0.06 0.04 -0.08 -0.04 0.89 0.74 1gwqA1 LEU 540 H -0.05 0.02 -0.19 -0.55 8.37 7.61 1gwqA1 LEU 540 HA -0.40 0.08 0.37 -0.75 4.35 3.64 1gwqA1 LEU 540 HB2 -0.12 -0.05 0.06 -0.04 1.64 1.49 1gwqA1 LEU 540 HB3 0.04 0.01 0.12 -0.04 1.64 1.78 1gwqA1 LEU 540 HG 0.02 0.05 -0.19 -0.04 1.64 1.48 1gwqA1 LEU 540 HD13 -0.14 -0.00 -0.04 -0.04 0.93 0.70 1gwqA1 LEU 540 HD23 0.12 0.02 0.04 -0.04 0.89 1.02 1gwqA1 LEU 541 H -0.00 0.89 -0.02 -0.55 8.37 8.69 1gwqA1 LEU 541 HA 0.02 0.02 0.35 -0.75 4.35 3.99 1gwqA1 LEU 541 HB2 0.01 0.04 -0.03 -0.04 1.64 1.62 1gwqA1 LEU 541 HB3 0.01 -0.01 -0.11 -0.04 1.64 1.49 1gwqA1 LEU 541 HG 0.02 0.00 -0.00 -0.04 1.64 1.62 1gwqA1 LEU 541 HD13 -0.02 -0.02 -0.19 -0.04 0.93 0.66 1gwqA1 LEU 541 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1gwqA1 GLU 542 H -0.04 0.64 -0.14 -0.55 8.60 8.51 1gwqA1 GLU 542 HA 0.01 -0.02 0.41 -0.75 4.29 3.94 1gwqA1 GLU 542 HB2 -0.04 0.37 0.33 -0.04 2.09 2.70 1gwqA1 GLU 542 HB3 -0.06 0.01 0.11 -0.04 1.99 2.01 1gwqA1 GLU 542 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 1gwqA1 GLU 542 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.31 1gwqA1 MET 543 H -0.20 0.50 -0.10 -0.55 8.47 8.13 1gwqA1 MET 543 HA -0.06 -0.01 0.32 -0.75 4.52 4.01 1gwqA1 MET 543 HB2 -0.97 0.09 0.05 -0.04 2.15 1.28 1gwqA1 MET 543 HB3 -1.19 -0.01 0.01 -0.04 2.03 0.80 1gwqA1 MET 543 HG2 -0.34 0.19 0.11 -0.04 2.63 2.55 1gwqA1 MET 543 HG3 -0.77 -0.07 -0.04 -0.04 2.56 1.64 1gwqA1 MET 543 HE3 -0.08 -0.01 -0.07 -0.04 2.10 1.89 1gwqA1 LEU 544 H -0.03 0.39 -0.40 -0.55 8.37 7.78 1gwqA1 LEU 544 HA 0.35 0.02 0.49 -0.75 4.35 4.45 1gwqA1 LEU 544 HB2 0.15 0.06 0.11 -0.04 1.64 1.91 1gwqA1 LEU 544 HB3 0.12 0.18 0.20 -0.04 1.64 2.10 1gwqA1 LEU 544 HG 0.26 -0.02 -0.12 -0.04 1.64 1.72 1gwqA1 LEU 544 HD13 0.28 -0.02 -0.03 -0.04 0.93 1.12 1gwqA1 LEU 544 HD23 0.14 0.00 -0.08 -0.04 0.89 0.91 1gwqA1 ASP 545 H 0.11 0.53 -0.03 -0.55 8.40 8.46 1gwqA1 ASP 545 HA 0.16 -0.04 0.36 -0.75 4.63 4.36 1gwqA1 ASP 545 HB2 0.08 0.14 0.17 -0.04 2.71 3.06 1gwqA1 ASP 545 HB3 0.09 -0.06 0.08 -0.04 2.70 2.77 1gwqA1 ALA 546 H 0.17 0.31 -0.43 -0.55 8.40 7.90 1gwqA1 ALA 546 HA 0.11 -0.02 0.32 -0.75 4.34 4.00 1gwqA1 ALA 546 HB3 0.18 0.04 0.09 -0.04 1.41 1.68 1gwqA1 HIS 547 H 0.32 0.39 -0.42 -0.55 8.41 8.16 1gwqA1 HIS 547 HA 0.06 0.13 0.78 -0.75 4.63 4.85 1gwqA1 HIS 547 HB2 0.12 0.15 0.10 -0.04 3.26 3.60 1gwqA1 HIS 547 HB3 0.03 -0.09 0.02 -0.04 3.20 3.12 1gwqA1 HIS 547 HD2 0.27 0.05 -0.07 -0.04 6.97 7.18 1gwqA1 HIS 547 HE1 -0.06 -0.02 0.06 -0.04 7.75 7.68 1gwqA1 ARG 548 H 0.12 0.26 -0.15 -0.55 8.46 8.13 1gwqA1 ARG 548 HA -0.07 0.17 0.64 -0.75 4.34 4.33