============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 27 0.840 26.533 19.672 1.531 -99.200 -91.000 PHE 29 1.000 24.622 13.024 1.562 -99.200 -91.000 TYR 32 0.840 31.473 20.161 -0.580 -99.200 -91.000 TRP 33 1.040 34.894 12.250 -0.253 -99.200 -91.000 TRP6 33 1.020 37.008 11.223 -0.252 -99.200 -91.000 HIS 35 0.900 36.244 12.871 7.274 -99.200 -91.000 TRP 36 1.040 29.286 9.829 10.720 -99.200 -91.000 TRP6 36 1.020 27.405 10.548 11.933 -99.200 -91.000 TRP 47 1.040 38.331 10.481 10.956 -99.200 -91.000 TRP6 47 1.020 39.174 8.622 9.805 -99.200 -91.000 TYR 60 0.840 34.146 1.942 8.985 -99.200 -91.000 PHE 64 1.000 36.011 4.650 17.542 -99.200 -91.000 TYR 80 0.840 20.441 7.232 7.913 -99.200 -91.000 TYR 94 0.840 29.437 8.899 19.339 -99.200 -91.000 TYR 95 0.840 30.451 17.432 17.911 -99.200 -91.000 TYR 99 0.840 38.856 16.626 4.171 -99.200 -91.000 TYR 101 0.840 39.485 13.419 -1.886 -99.200 -91.000 TYR 102 0.840 35.874 15.267 -5.289 -99.200 -91.000 TYR 106 0.840 38.140 24.716 3.555 -99.200 -91.000 PHE 107 1.000 38.133 16.964 9.044 -99.200 -91.000 TYR 109 0.840 29.536 25.390 6.245 -99.200 -91.000 TRP 110 1.040 33.308 20.751 12.114 -99.200 -91.000 TRP6 110 1.020 34.208 18.987 13.385 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a6wH1 GLN 301 HA -0.02 -0.06 0.17 -0.75 4.36 3.70 1a6wH1 GLN 301 HB2 -0.01 -0.03 0.07 -0.04 2.15 2.14 1a6wH1 GLN 301 HB3 -0.04 -0.10 0.11 -0.04 2.02 1.95 1a6wH1 GLN 301 HG2 -0.01 -0.01 -0.13 -0.04 2.40 2.21 1a6wH1 GLN 301 HG3 -0.00 -0.05 0.03 -0.04 2.39 2.32 1a6wH1 VAL 302 H -0.22 0.05 0.11 -0.55 8.24 7.63 1a6wH1 VAL 302 HA -0.08 0.20 0.71 -0.75 4.13 4.21 1a6wH1 VAL 302 HB -1.25 -0.02 0.13 -0.04 2.12 0.93 1a6wH1 VAL 302 HG13 -0.67 -0.03 -0.20 -0.04 0.97 0.02 1a6wH1 VAL 302 HG23 -0.34 -0.02 -0.05 -0.04 0.95 0.51 1a6wH1 GLN 303 H 0.00 0.64 0.37 -0.55 8.47 8.94 1a6wH1 GLN 303 HA -0.01 0.08 0.72 -0.75 4.36 4.40 1a6wH1 GLN 303 HB2 -0.01 0.12 -0.32 -0.04 2.15 1.89 1a6wH1 GLN 303 HB3 -0.00 -0.05 0.03 -0.04 2.02 1.96 1a6wH1 GLN 303 HG2 0.02 -0.05 -0.33 -0.04 2.40 2.00 1a6wH1 GLN 303 HG3 0.03 0.02 -0.02 -0.04 2.39 2.38 1a6wH1 GLN 303 HE21 0.00 -0.02 -0.06 -0.04 6.97 6.84 1a6wH1 GLN 303 HE22 0.00 -0.02 -0.10 -0.04 7.69 7.53 1a6wH1 LEU 304 H 0.06 0.27 0.05 -0.55 8.37 8.21 1a6wH1 LEU 304 HA 0.06 0.24 0.79 -0.75 4.35 4.68 1a6wH1 LEU 304 HB2 0.07 -0.03 -0.12 -0.04 1.64 1.52 1a6wH1 LEU 304 HB3 0.02 -0.01 -0.14 -0.04 1.64 1.47 1a6wH1 LEU 304 HG 0.08 -0.02 -0.35 -0.04 1.64 1.31 1a6wH1 LEU 304 HD13 -0.02 -0.03 -0.30 -0.04 0.93 0.54 1a6wH1 LEU 304 HD23 0.16 0.03 -0.24 -0.04 0.89 0.80 1a6wH1 GLN 305 H 0.01 0.95 0.28 -0.55 8.47 9.17 1a6wH1 GLN 305 HA 0.04 0.14 1.04 -0.75 4.36 4.82 1a6wH1 GLN 306 H 0.04 0.23 0.26 -0.55 8.47 8.46 1a6wH1 GLN 306 HA 0.06 0.31 1.02 -0.75 4.36 4.99 1a6wH1 GLN 306 HB2 0.06 -0.13 0.02 -0.04 2.15 2.06 1a6wH1 GLN 306 HB3 0.08 0.19 -0.05 -0.04 2.02 2.20 1a6wH1 GLN 306 HG2 0.06 0.24 0.07 -0.04 2.40 2.74 1a6wH1 GLN 306 HG3 0.02 -0.14 -0.22 -0.04 2.39 2.02 1a6wH1 GLN 306 HE21 0.13 0.36 0.13 -0.04 6.97 7.55 1a6wH1 GLN 306 HE22 0.25 0.10 -0.04 -0.04 7.69 7.96 1a6wH1 PRO 307 HA 0.04 0.03 0.46 -0.51 4.44 4.46 1a6wH1 PRO 307 HB2 0.04 0.05 0.02 -0.04 2.28 2.36 1a6wH1 PRO 307 HB3 0.04 0.01 0.15 -0.04 2.02 2.18 1a6wH1 PRO 307 HG2 0.06 0.03 0.13 -0.04 2.03 2.20 1a6wH1 PRO 307 HG3 0.04 0.03 0.08 -0.04 2.03 2.14 1a6wH1 PRO 307 HD2 0.09 0.11 0.28 -0.04 3.68 4.12 1a6wH1 PRO 307 HD3 0.06 0.21 0.26 -0.04 3.65 4.14 1a6wH1 GLY 308 H 0.03 0.06 0.21 -0.55 8.43 8.19 1a6wH1 GLY 308 HA2 0.03 0.20 0.46 -0.51 4.01 4.20 1a6wH1 GLY 308 HA3 0.03 -0.02 0.39 -0.51 4.01 3.89 1a6wH1 ALA 309 H 0.03 0.17 0.06 -0.55 8.40 8.11 1a6wH1 ALA 309 HA 0.04 0.19 0.60 -0.75 4.34 4.41 1a6wH1 ALA 309 HB3 0.03 0.01 -0.05 -0.04 1.41 1.36 1a6wH1 GLU 310 H 0.04 0.76 0.31 -0.55 8.60 9.15 1a6wH1 GLU 310 HA 0.02 0.13 0.75 -0.75 4.29 4.43 1a6wH1 GLU 310 HB2 0.02 -0.02 0.04 -0.04 2.09 2.09 1a6wH1 GLU 310 HB3 0.01 -0.01 -0.10 -0.04 1.99 1.85 1a6wH1 GLU 310 HG2 0.02 0.04 -0.33 -0.04 2.34 2.03 1a6wH1 GLU 310 HG3 -0.00 -0.03 -0.14 -0.04 2.34 2.13 1a6wH1 LEU 311 H 0.01 0.22 0.08 -0.55 8.37 8.13 1a6wH1 LEU 311 HA 0.02 0.23 0.93 -0.75 4.35 4.77 1a6wH1 LEU 311 HB2 0.02 -0.01 0.04 -0.04 1.64 1.65 1a6wH1 LEU 311 HB3 0.01 -0.03 0.17 -0.04 1.64 1.75 1a6wH1 LEU 311 HG 0.01 0.02 -0.13 -0.04 1.64 1.50 1a6wH1 LEU 311 HD13 0.01 0.03 -0.01 -0.04 0.93 0.93 1a6wH1 LEU 311 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1a6wH1 VAL 312 H 0.01 0.60 0.24 -0.55 8.24 8.55 1a6wH1 VAL 312 HA 0.00 0.13 0.75 -0.75 4.13 4.26 1a6wH1 VAL 312 HB -0.00 -0.02 0.05 -0.04 2.12 2.10 1a6wH1 VAL 312 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.75 1a6wH1 VAL 312 HG23 0.00 -0.00 -0.26 -0.04 0.95 0.65 1a6wH1 LYS 313 H -0.00 0.10 0.14 -0.55 8.42 8.11 1a6wH1 LYS 313 HA 0.01 0.40 0.75 -0.75 4.32 4.71 1a6wH1 LYS 313 HB2 -0.00 -0.06 0.05 -0.04 1.87 1.82 1a6wH1 LYS 313 HB3 0.00 0.08 0.05 -0.04 1.79 1.88 1a6wH1 LYS 313 HG2 0.00 -0.08 0.05 -0.04 1.46 1.38 1a6wH1 LYS 313 HG3 -0.00 -0.00 0.04 -0.04 1.46 1.45 1a6wH1 LYS 313 HD2 0.00 -0.03 0.12 -0.04 1.69 1.75 1a6wH1 LYS 313 HD3 0.00 0.30 -0.06 -0.04 1.68 1.89 1a6wH1 LYS 313 HE2 0.00 -0.03 -0.11 -0.04 2.99 2.82 1a6wH1 LYS 313 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 1a6wH1 PRO 314 HA 0.01 0.08 0.26 -0.51 4.44 4.27 1a6wH1 PRO 314 HB2 0.00 0.04 0.03 -0.04 2.28 2.31 1a6wH1 PRO 314 HB3 0.01 -0.02 0.06 -0.04 2.02 2.02 1a6wH1 PRO 314 HG2 0.01 0.02 -0.04 -0.04 2.03 1.97 1a6wH1 PRO 314 HG3 0.01 0.00 -0.18 -0.04 2.03 1.82 1a6wH1 PRO 314 HD2 0.00 0.10 0.08 -0.04 3.68 3.83 1a6wH1 PRO 314 HD3 0.01 0.31 -0.19 -0.04 3.65 3.74 1a6wH1 GLY 315 H -0.00 0.94 0.28 -0.55 8.43 9.11 1a6wH1 GLY 315 HA2 -0.01 -0.02 0.30 -0.51 4.01 3.78 1a6wH1 GLY 315 HA3 -0.01 0.07 0.47 -0.51 4.01 4.03 1a6wH1 ALA 316 H -0.01 0.51 -0.20 -0.55 8.40 8.16 1a6wH1 ALA 316 HA -0.02 0.09 0.53 -0.75 4.34 4.18 1a6wH1 ALA 316 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.47 1a6wH1 SER 317 H -0.03 0.23 0.24 -0.55 8.46 8.36 1a6wH1 SER 317 HA -0.04 0.33 0.91 -0.75 4.49 4.94 1a6wH1 SER 317 HB2 -0.04 -0.06 0.08 -0.04 3.95 3.89 1a6wH1 SER 317 HB3 -0.05 0.04 -0.00 -0.04 3.93 3.88 1a6wH1 VAL 318 H -0.08 0.57 0.33 -0.55 8.24 8.51 1a6wH1 VAL 318 HA -0.05 0.18 0.87 -0.75 4.13 4.38 1a6wH1 VAL 318 HB -0.06 0.03 -0.04 -0.04 2.12 2.01 1a6wH1 VAL 318 HG13 -0.04 -0.00 -0.22 -0.04 0.97 0.67 1a6wH1 VAL 318 HG23 -0.14 0.01 -0.12 -0.04 0.95 0.66 1a6wH1 LYS 319 H -0.04 0.22 0.12 -0.55 8.42 8.16 1a6wH1 LYS 319 HA -0.09 0.24 1.02 -0.75 4.32 4.73 1a6wH1 LYS 319 HB2 -0.06 -0.02 -0.06 -0.04 1.87 1.68 1a6wH1 LYS 319 HB3 -0.02 -0.02 0.09 -0.04 1.79 1.80 1a6wH1 LYS 319 HG2 0.13 0.06 -0.31 -0.04 1.46 1.29 1a6wH1 LYS 319 HG3 -0.05 0.00 -0.14 -0.04 1.46 1.23 1a6wH1 LYS 319 HD2 -0.15 -0.02 -0.09 -0.04 1.69 1.39 1a6wH1 LYS 319 HD3 -0.21 -0.01 -0.13 -0.04 1.68 1.28 1a6wH1 LEU 320 H -0.17 0.88 0.31 -0.55 8.37 8.84 1a6wH1 LEU 320 HA 0.03 0.11 0.81 -0.75 4.35 4.55 1a6wH1 LEU 320 HB2 -0.39 -0.01 0.09 -0.04 1.64 1.29 1a6wH1 LEU 320 HB3 0.10 0.04 0.01 -0.04 1.64 1.75 1a6wH1 LEU 320 HG -0.23 -0.00 -0.15 -0.04 1.64 1.21 1a6wH1 LEU 320 HD13 -0.21 0.01 -0.08 -0.04 0.93 0.60 1a6wH1 LEU 320 HD23 -0.02 0.02 -0.17 -0.04 0.89 0.68 1a6wH1 SER 321 H 0.13 0.19 0.23 -0.55 8.46 8.47 1a6wH1 SER 321 HA -0.04 0.32 0.99 -0.75 4.49 5.00 1a6wH1 SER 321 HB2 -0.15 -0.01 0.01 -0.04 3.95 3.76 1a6wH1 SER 321 HB3 0.15 -0.00 -0.09 -0.04 3.93 3.95 1a6wH1 CYS 322 H -0.06 0.50 0.20 -0.55 8.50 8.60 1a6wH1 CYS 322 HA 0.02 0.25 0.77 -0.75 4.58 4.87 1a6wH1 CYS 322 HB2 -0.13 0.02 -0.16 -0.04 2.97 2.66 1a6wH1 CYS 322 HB3 0.08 -0.01 0.12 -0.04 2.97 3.12 1a6wH1 LYS 323 H -0.02 0.80 0.32 -0.55 8.42 8.96 1a6wH1 LYS 323 HA -0.14 0.16 1.02 -0.75 4.32 4.60 1a6wH1 LYS 323 HB2 -0.07 -0.05 0.08 -0.04 1.87 1.78 1a6wH1 LYS 323 HB3 -0.04 -0.05 0.18 -0.04 1.79 1.85 1a6wH1 LYS 323 HG2 -0.08 -0.02 -0.26 -0.04 1.46 1.06 1a6wH1 LYS 323 HG3 -0.15 0.23 0.08 -0.04 1.46 1.57 1a6wH1 LYS 323 HD2 -0.07 -0.02 0.00 -0.04 1.69 1.56 1a6wH1 LYS 323 HD3 -0.04 -0.08 -0.02 -0.04 1.68 1.49 1a6wH1 LYS 323 HE2 -0.06 -0.04 0.01 -0.04 2.99 2.86 1a6wH1 LYS 323 HE3 -0.05 -0.08 -0.03 -0.04 2.99 2.79 1a6wH1 ALA 324 H -0.20 0.65 0.49 -0.55 8.40 8.79 1a6wH1 ALA 324 HA 0.05 0.19 0.95 -0.75 4.34 4.78 1a6wH1 ALA 324 HB3 0.01 -0.01 0.07 -0.04 1.41 1.43 1a6wH1 SER 325 H 0.05 0.67 0.46 -0.55 8.46 9.09 1a6wH1 SER 325 HA -0.12 0.12 0.91 -0.75 4.49 4.65 1a6wH1 SER 325 HB2 -0.04 -0.06 0.11 -0.04 3.95 3.93 1a6wH1 SER 325 HB3 -0.05 0.05 -0.12 -0.04 3.93 3.77 1a6wH1 GLY 326 H -0.04 0.12 0.19 -0.55 8.43 8.15 1a6wH1 GLY 326 HA2 0.01 -0.01 0.28 -0.51 4.01 3.79 1a6wH1 GLY 326 HA3 0.03 0.39 0.46 -0.51 4.01 4.38 1a6wH1 TYR 327 H -0.10 0.28 -0.01 -0.55 8.29 7.91 1a6wH1 TYR 327 HA 0.04 0.08 0.42 -0.75 4.56 4.34 1a6wH1 TYR 327 HB2 0.02 -0.04 0.01 -0.04 3.06 3.01 1a6wH1 TYR 327 HB3 -0.09 0.19 -0.36 -0.04 2.98 2.68 1a6wH1 TYR 327 HD2 0.05 0.11 -0.40 -0.04 7.15 6.87 1a6wH1 TYR 327 HE2 0.11 0.05 -0.15 -0.04 6.85 6.82 1a6wH1 THR 328 H 0.28 0.17 0.05 -0.55 8.28 8.24 1a6wH1 THR 328 HA 0.04 0.11 0.54 -0.75 4.39 4.33 1a6wH1 THR 328 HB 0.19 -0.00 0.14 -0.04 4.32 4.60 1a6wH1 THR 328 HG23 0.09 -0.02 -0.04 -0.04 1.22 1.21 1a6wH1 PHE 329 H 0.04 0.26 0.20 -0.55 8.34 8.29 1a6wH1 PHE 329 HA -0.19 0.08 0.29 -0.75 4.62 4.04 1a6wH1 PHE 329 HB2 -0.20 0.13 0.16 -0.04 3.15 3.19 1a6wH1 PHE 329 HB3 -0.04 -0.03 0.13 -0.04 3.06 3.07 1a6wH1 PHE 329 HD2 -0.02 -0.01 -0.04 -0.04 7.28 7.17 1a6wH1 PHE 329 HE2 0.04 -0.02 -0.19 -0.04 7.38 7.17 1a6wH1 PHE 329 HZ 0.04 -0.01 -0.38 -0.04 7.32 6.93 1a6wH1 THR 330 H 0.15 0.09 -0.19 -0.55 8.28 7.78 1a6wH1 THR 330 HA -0.06 0.09 0.43 -0.75 4.39 4.09 1a6wH1 THR 330 HB 0.06 -0.02 0.06 -0.04 4.32 4.38 1a6wH1 THR 330 HG23 0.11 0.03 -0.11 -0.04 1.22 1.21 1a6wH1 SER 331 H 0.23 0.38 -0.39 -0.55 8.46 8.13 1a6wH1 SER 331 HA 0.08 0.09 0.57 -0.75 4.49 4.47 1a6wH1 SER 331 HB2 0.25 0.19 0.02 -0.04 3.95 4.37 1a6wH1 SER 331 HB3 -0.11 -0.04 0.07 -0.04 3.93 3.81 1a6wH1 TYR 332 H 0.36 0.39 -0.15 -0.55 8.29 8.34 1a6wH1 TYR 332 HA 0.17 0.05 0.86 -0.75 4.56 4.89 1a6wH1 TYR 332 HB2 0.23 0.05 -0.02 -0.04 3.06 3.27 1a6wH1 TYR 332 HB3 0.11 -0.00 0.06 -0.04 2.98 3.10 1a6wH1 TYR 332 HD2 0.16 0.00 -0.21 -0.04 7.15 7.06 1a6wH1 TYR 332 HE2 0.09 -0.06 -0.05 -0.04 6.85 6.79 1a6wH1 TRP 333 H 0.39 0.36 0.35 -0.55 7.97 8.53 1a6wH1 TRP 333 HA -0.00 0.19 0.83 -0.75 4.62 4.89 1a6wH1 TRP 333 HB2 0.21 -0.03 0.14 -0.04 3.23 3.52 1a6wH1 TRP 333 HB3 -0.03 0.05 0.02 -0.04 3.23 3.23 1a6wH1 TRP 333 HD1 0.01 0.06 -0.52 -0.04 7.22 6.73 1a6wH1 TRP 333 HE1 -0.09 0.02 -0.05 -0.04 10.20 10.04 1a6wH1 TRP 333 HE3 -0.16 0.00 -0.11 -0.04 7.59 7.29 1a6wH1 TRP 333 HZ2 -0.57 0.01 -0.04 -0.04 7.44 6.80 1a6wH1 TRP 333 HZ3 -0.38 0.02 -0.09 -0.04 7.13 6.64 1a6wH1 TRP 333 HH2 -0.77 0.03 -0.06 -0.04 7.19 6.35 1a6wH1 MET 334 H 0.04 0.61 0.39 -0.55 8.47 8.97 1a6wH1 MET 334 HA 0.12 0.23 0.95 -0.75 4.52 5.07 1a6wH1 MET 334 HB2 0.04 0.03 -0.05 -0.04 2.15 2.13 1a6wH1 MET 334 HB3 0.03 -0.02 0.14 -0.04 2.03 2.13 1a6wH1 MET 334 HG2 0.06 -0.03 -0.07 -0.04 2.63 2.55 1a6wH1 MET 334 HG3 -0.23 0.06 -0.16 -0.04 2.56 2.18 1a6wH1 MET 334 HE3 0.27 0.01 -0.13 -0.04 2.10 2.21 1a6wH1 HIS 335 H 0.10 0.66 0.37 -0.55 8.41 8.99 1a6wH1 HIS 335 HA 0.10 0.19 1.12 -0.75 4.63 5.29 1a6wH1 HIS 335 HB2 0.13 0.02 -0.02 -0.04 3.26 3.36 1a6wH1 HIS 335 HB3 0.30 0.02 -0.02 -0.04 3.20 3.46 1a6wH1 HIS 335 HD2 0.27 0.04 -0.38 -0.04 6.97 6.86 1a6wH1 HIS 335 HE1 0.13 0.00 -0.16 -0.04 7.75 7.68 1a6wH1 TRP 336 H 0.08 0.51 0.39 -0.55 7.97 8.41 1a6wH1 TRP 336 HA 0.03 0.39 1.00 -0.75 4.62 5.29 1a6wH1 TRP 336 HB2 -0.18 -0.07 0.08 -0.04 3.23 3.02 1a6wH1 TRP 336 HB3 -0.04 0.03 -0.02 -0.04 3.23 3.17 1a6wH1 TRP 336 HD1 -0.13 -0.01 -0.30 -0.04 7.22 6.74 1a6wH1 TRP 336 HE1 -0.02 -0.00 -0.28 -0.04 10.20 9.85 1a6wH1 TRP 336 HE3 0.07 0.04 -0.22 -0.04 7.59 7.43 1a6wH1 TRP 336 HZ2 -0.02 0.04 -0.52 -0.04 7.44 6.89 1a6wH1 TRP 336 HZ3 0.03 0.03 -0.28 -0.04 7.13 6.86 1a6wH1 TRP 336 HH2 -0.01 0.02 -0.55 -0.04 7.19 6.61 1a6wH1 VAL 337 H 0.26 0.64 0.33 -0.55 8.24 8.93 1a6wH1 VAL 337 HA 0.13 0.18 1.03 -0.75 4.13 4.71 1a6wH1 VAL 337 HB 0.33 -0.03 0.02 -0.04 2.12 2.39 1a6wH1 VAL 337 HG13 0.24 0.01 -0.22 -0.04 0.97 0.96 1a6wH1 VAL 337 HG23 0.10 -0.02 -0.26 -0.04 0.95 0.73 1a6wH1 LYS 338 H 0.06 0.72 0.38 -0.55 8.42 9.02 1a6wH1 LYS 338 HA -0.25 0.25 0.91 -0.75 4.32 4.48 1a6wH1 LYS 338 HB2 -0.13 -0.04 -0.08 -0.04 1.87 1.57 1a6wH1 LYS 338 HB3 -0.04 -0.02 0.09 -0.04 1.79 1.78 1a6wH1 LYS 338 HG2 -0.08 -0.01 -0.34 -0.04 1.46 0.98 1a6wH1 LYS 338 HG3 -0.58 0.04 -0.14 -0.04 1.46 0.75 1a6wH1 LYS 338 HD2 0.25 -0.03 -0.12 -0.04 1.69 1.74 1a6wH1 LYS 338 HD3 0.26 -0.06 -0.12 -0.04 1.68 1.72 1a6wH1 LYS 338 HE2 0.09 -0.03 -0.14 -0.04 2.99 2.86 1a6wH1 LYS 338 HE3 0.08 0.08 -0.20 -0.04 2.99 2.90 1a6wH1 GLN 339 H -0.15 0.62 0.36 -0.55 8.47 8.75 1a6wH1 GLN 339 HA 0.05 0.32 1.06 -0.75 4.36 5.03 1a6wH1 GLN 339 HB2 0.23 -0.04 -0.11 -0.04 2.15 2.19 1a6wH1 GLN 339 HB3 0.18 -0.04 0.12 -0.04 2.02 2.24 1a6wH1 GLN 339 HG2 0.05 -0.04 -0.35 -0.04 2.40 2.01 1a6wH1 GLN 339 HG3 0.04 0.11 -0.07 -0.04 2.39 2.43 1a6wH1 GLN 339 HE21 -0.04 -0.01 -0.08 -0.04 6.97 6.81 1a6wH1 GLN 339 HE22 -0.01 -0.02 -0.11 -0.04 7.69 7.51 1a6wH1 ARG 340 H 0.02 0.41 0.14 -0.55 8.46 8.48 1a6wH1 ARG 340 HA 0.00 0.21 0.98 -0.75 4.34 4.78 1a6wH1 ARG 340 HB2 0.03 -0.04 0.02 -0.04 1.90 1.87 1a6wH1 ARG 340 HB3 0.02 0.06 0.03 -0.04 1.80 1.87 1a6wH1 ARG 340 HG2 0.02 0.27 0.11 -0.04 1.67 2.03 1a6wH1 ARG 340 HG3 -0.01 -0.11 -0.29 -0.04 1.67 1.21 1a6wH1 ARG 340 HD2 0.07 0.07 -0.06 -0.04 3.22 3.26 1a6wH1 ARG 340 HD3 0.05 -0.08 -0.06 -0.04 3.22 3.09 1a6wH1 PRO 341 HA 0.01 -0.03 0.41 -0.51 4.44 4.33 1a6wH1 PRO 341 HB2 0.01 0.04 0.06 -0.04 2.28 2.35 1a6wH1 PRO 341 HB3 0.01 0.02 0.11 -0.04 2.02 2.13 1a6wH1 PRO 341 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 1a6wH1 PRO 341 HG3 0.02 0.04 0.09 -0.04 2.03 2.13 1a6wH1 PRO 341 HD2 0.02 0.20 0.26 -0.04 3.68 4.12 1a6wH1 PRO 341 HD3 0.01 0.14 0.17 -0.04 3.65 3.93 1a6wH1 GLY 342 H 0.01 0.09 0.22 -0.55 8.43 8.20 1a6wH1 GLY 342 HA2 0.01 -0.03 0.40 -0.51 4.01 3.88 1a6wH1 GLY 342 HA3 0.01 0.05 0.34 -0.51 4.01 3.90 1a6wH1 ARG 343 H 0.02 0.66 -0.37 -0.55 8.46 8.23 1a6wH1 ARG 343 HA 0.03 0.16 0.87 -0.75 4.34 4.64 1a6wH1 ARG 343 HB2 0.04 0.00 -0.01 -0.04 1.90 1.89 1a6wH1 ARG 343 HB3 0.04 -0.05 0.11 -0.04 1.80 1.86 1a6wH1 GLY 344 H 0.02 -0.02 -0.17 -0.55 8.43 7.72 1a6wH1 GLY 344 HA2 0.01 -0.03 0.28 -0.51 4.01 3.76 1a6wH1 GLY 344 HA3 0.02 0.06 0.41 -0.51 4.01 3.98 1a6wH1 LEU 345 H 0.03 0.09 0.22 -0.55 8.37 8.17 1a6wH1 LEU 345 HA 0.07 0.37 0.90 -0.75 4.35 4.95 1a6wH1 LEU 345 HB2 0.05 -0.05 0.04 -0.04 1.64 1.65 1a6wH1 LEU 345 HB3 0.10 -0.00 -0.04 -0.04 1.64 1.66 1a6wH1 LEU 345 HG -0.03 -0.09 -0.09 -0.04 1.64 1.39 1a6wH1 LEU 345 HD13 -0.07 -0.00 -0.08 -0.04 0.93 0.73 1a6wH1 LEU 345 HD23 0.01 0.03 -0.20 -0.04 0.89 0.69 1a6wH1 GLU 346 H 0.11 0.57 0.33 -0.55 8.60 9.06 1a6wH1 GLU 346 HA 0.19 0.17 0.94 -0.75 4.29 4.82 1a6wH1 GLU 346 HB2 0.14 -0.05 0.07 -0.04 2.09 2.21 1a6wH1 GLU 346 HB3 0.29 0.04 -0.04 -0.04 1.99 2.24 1a6wH1 GLU 346 HG2 0.17 0.06 -0.03 -0.04 2.34 2.49 1a6wH1 GLU 346 HG3 0.14 0.07 -0.20 -0.04 2.34 2.31 1a6wH1 TRP 347 H 0.37 0.16 0.14 -0.55 7.97 8.09 1a6wH1 TRP 347 HA 0.06 0.13 0.70 -0.75 4.62 4.75 1a6wH1 TRP 347 HB2 0.07 0.02 0.05 -0.04 3.23 3.33 1a6wH1 TRP 347 HB3 0.11 -0.02 0.09 -0.04 3.23 3.37 1a6wH1 TRP 347 HD1 0.10 0.02 -0.04 -0.04 7.22 7.26 1a6wH1 TRP 347 HE1 1.18 -0.00 -0.15 -0.04 10.20 11.18 1a6wH1 TRP 347 HE3 0.13 -0.03 -0.18 -0.04 7.59 7.47 1a6wH1 TRP 347 HZ2 0.04 0.00 -0.20 -0.04 7.44 7.25 1a6wH1 TRP 347 HZ3 0.10 0.02 -0.39 -0.04 7.13 6.83 1a6wH1 TRP 347 HH2 0.03 -0.00 -0.28 -0.04 7.19 6.89 1a6wH1 ILE 348 H -0.40 0.61 0.43 -0.55 8.25 8.34 1a6wH1 ILE 348 HA -0.56 0.09 0.78 -0.75 4.18 3.73 1a6wH1 ILE 348 HB -0.21 0.05 0.05 -0.04 1.89 1.74 1a6wH1 ILE 348 HG12 -1.43 0.01 -0.13 -0.04 1.49 -0.09 1a6wH1 ILE 348 HG13 -0.41 0.01 -0.25 -0.04 1.21 0.52 1a6wH1 ILE 348 HG23 -0.26 -0.01 -0.14 -0.04 0.93 0.48 1a6wH1 ILE 348 HD13 0.10 -0.00 -0.23 -0.04 0.88 0.70 1a6wH1 GLY 349 H -0.95 0.35 0.40 -0.55 8.43 7.67 1a6wH1 GLY 349 HA2 -2.05 0.01 0.38 -0.51 4.01 1.84 1a6wH1 GLY 349 HA3 -0.79 0.15 0.67 -0.51 4.01 3.53 1a6wH1 ARG 350 H -0.44 0.60 0.42 -0.55 8.46 8.50 1a6wH1 ARG 350 HA -0.22 0.21 1.06 -0.75 4.34 4.64 1a6wH1 ARG 350 HB2 -0.61 0.04 -0.04 -0.04 1.90 1.24 1a6wH1 ARG 350 HB3 -0.53 -0.05 -0.17 -0.04 1.80 1.01 1a6wH1 ARG 350 HG2 0.21 -0.02 -0.13 -0.04 1.67 1.69 1a6wH1 ARG 350 HG3 -0.02 -0.01 0.02 -0.04 1.67 1.62 1a6wH1 ARG 350 HD2 -0.43 0.04 -0.64 -0.04 3.22 2.14 1a6wH1 ARG 350 HD3 -0.31 -0.02 -0.27 -0.04 3.22 2.58 1a6wH1 ILE 351 H -0.20 0.72 0.39 -0.55 8.25 8.61 1a6wH1 ILE 351 HA -0.32 0.36 0.99 -0.75 4.18 4.46 1a6wH1 ILE 351 HB -0.13 0.00 -0.28 -0.04 1.89 1.44 1a6wH1 ILE 351 HG12 -0.12 -0.12 -0.58 -0.04 1.49 0.63 1a6wH1 ILE 351 HG13 -0.18 0.15 -0.35 -0.04 1.21 0.78 1a6wH1 ILE 351 HG23 0.02 0.01 -0.12 -0.04 0.93 0.79 1a6wH1 ILE 351 HD13 -0.02 0.01 -0.33 -0.04 0.88 0.50 1a6wH1 ASP 352 H -0.49 0.73 0.19 -0.55 8.40 8.28 1a6wH1 ASP 352 HA -0.75 0.18 0.86 -0.75 4.63 4.16 1a6wH1 ASP 352 HB2 -1.79 0.06 0.08 -0.04 2.71 1.02 1a6wH1 ASP 352 HB3 -0.60 -0.01 0.23 -0.04 2.70 2.28 1a6wH1 PRO 353 HA -0.11 0.07 0.25 -0.51 4.44 4.14 1a6wH1 PRO 353 HB2 -0.50 -0.03 -0.16 -0.04 2.28 1.54 1a6wH1 PRO 353 HB3 -0.66 -0.01 -0.04 -0.04 2.02 1.26 1a6wH1 PRO 353 HG2 -0.38 0.38 0.18 -0.04 2.03 2.17 1a6wH1 PRO 353 HG3 -0.47 -0.01 0.05 -0.04 2.03 1.55 1a6wH1 PRO 353 HD2 0.04 0.14 0.23 -0.04 3.68 4.05 1a6wH1 PRO 353 HD3 -0.13 0.28 0.43 -0.04 3.65 4.19 1a6wH1 ASN 354 H -0.02 0.15 -0.18 -0.55 8.53 7.94 1a6wH1 ASN 354 HA 0.03 0.08 0.55 -0.75 4.76 4.66 1a6wH1 ASN 354 HB2 0.09 0.23 0.18 -0.04 2.88 3.33 1a6wH1 ASN 354 HB3 0.09 -0.05 0.06 -0.04 2.79 2.86 1a6wH1 ASN 354 HD21 0.05 -0.01 -0.04 -0.04 7.03 6.99 1a6wH1 ASN 354 HD22 0.09 -0.01 -0.06 -0.04 7.74 7.72 1a6wH1 SER 355 H -0.07 0.06 -0.11 -0.55 8.46 7.79 1a6wH1 SER 355 HA -0.01 0.26 0.91 -0.75 4.49 4.89 1a6wH1 SER 355 HB2 -0.03 0.05 0.08 -0.04 3.95 4.01 1a6wH1 SER 355 HB3 -0.01 -0.01 -0.01 -0.04 3.93 3.86 1a6wH1 GLY 356 H -0.09 0.46 0.04 -0.55 8.43 8.29 1a6wH1 GLY 356 HA2 -0.06 -0.00 0.24 -0.51 4.01 3.68 1a6wH1 GLY 356 HA3 -0.03 0.11 0.46 -0.51 4.01 4.03 1a6wH1 GLY 357 H -0.16 -0.04 -0.25 -0.55 8.43 7.44 1a6wH1 GLY 357 HA2 -0.11 0.06 0.43 -0.51 4.01 3.88 1a6wH1 GLY 357 HA3 -0.19 -0.01 0.29 -0.51 4.01 3.59 1a6wH1 THR 358 H -0.10 0.16 0.28 -0.55 8.28 8.07 1a6wH1 THR 358 HA -0.30 0.33 1.11 -0.75 4.39 4.78 1a6wH1 THR 358 HB -0.58 -0.03 0.08 -0.04 4.32 3.75 1a6wH1 THR 358 HG23 -0.13 0.07 -0.06 -0.04 1.22 1.05 1a6wH1 LYS 359 H -0.41 0.52 0.29 -0.55 8.42 8.26 1a6wH1 LYS 359 HA 0.04 0.09 0.65 -0.75 4.32 4.35 1a6wH1 LYS 359 HB2 0.01 -0.05 0.01 -0.04 1.87 1.81 1a6wH1 LYS 359 HB3 0.24 0.01 -0.02 -0.04 1.79 1.98 1a6wH1 LYS 359 HG2 0.03 0.07 0.10 -0.04 1.46 1.62 1a6wH1 LYS 359 HG3 -0.08 -0.00 -0.32 -0.04 1.46 1.02 1a6wH1 LYS 359 HD2 0.06 -0.03 -0.09 -0.04 1.69 1.58 1a6wH1 LYS 359 HD3 0.13 -0.01 -0.04 -0.04 1.68 1.72 1a6wH1 TYR 360 H 0.23 0.21 0.16 -0.55 8.29 8.34 1a6wH1 TYR 360 HA -0.32 0.18 1.24 -0.75 4.56 4.91 1a6wH1 TYR 360 HB2 0.01 -0.06 -0.06 -0.04 3.06 2.90 1a6wH1 TYR 360 HB3 -0.02 0.14 -0.03 -0.04 2.98 3.03 1a6wH1 TYR 360 HD2 -0.07 -0.01 -0.12 -0.04 7.15 6.91 1a6wH1 TYR 360 HE2 -0.09 -0.05 -0.20 -0.04 6.85 6.48 1a6wH1 ASN 361 H -0.08 0.80 0.22 -0.55 8.53 8.92 1a6wH1 ASN 361 HA 0.41 0.03 0.62 -0.75 4.76 5.06 1a6wH1 ASN 361 HB2 0.58 -0.00 0.01 -0.04 2.88 3.43 1a6wH1 ASN 361 HB3 0.31 0.17 0.25 -0.04 2.79 3.47 1a6wH1 ASN 361 HD21 0.38 -0.05 0.04 -0.04 7.03 7.36 1a6wH1 ASN 361 HD22 0.48 0.47 0.16 -0.04 7.74 8.81 1a6wH1 GLU 362 H 0.20 0.18 0.19 -0.55 8.60 8.62 1a6wH1 GLU 362 HA 0.09 0.08 0.24 -0.75 4.29 3.94 1a6wH1 GLU 362 HB2 0.10 0.04 0.18 -0.04 2.09 2.36 1a6wH1 GLU 362 HB3 0.07 -0.00 0.08 -0.04 1.99 2.09 1a6wH1 GLU 362 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 1a6wH1 GLU 362 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 1a6wH1 LYS 363 H 0.08 0.07 -0.25 -0.55 8.42 7.76 1a6wH1 LYS 363 HA -0.12 0.08 0.44 -0.75 4.32 3.96 1a6wH1 LYS 363 HB2 -0.04 -0.03 0.08 -0.04 1.87 1.84 1a6wH1 LYS 363 HB3 -0.13 0.02 -0.01 -0.04 1.79 1.63 1a6wH1 LYS 363 HG2 -0.58 0.03 -0.06 -0.04 1.46 0.81 1a6wH1 LYS 363 HG3 -0.18 -0.01 0.03 -0.04 1.46 1.26 1a6wH1 LYS 363 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1a6wH1 LYS 363 HD3 -0.40 0.03 -0.08 -0.04 1.68 1.18 1a6wH1 LYS 363 HE2 -0.22 0.03 -0.06 -0.04 2.99 2.70 1a6wH1 LYS 363 HE3 -0.15 -0.02 -0.02 -0.04 2.99 2.76 1a6wH1 PHE 364 H 0.18 0.55 -0.18 -0.55 8.34 8.34 1a6wH1 PHE 364 HA -0.01 0.17 0.85 -0.75 4.62 4.88 1a6wH1 PHE 364 HB2 0.04 0.16 0.15 -0.04 3.15 3.46 1a6wH1 PHE 364 HB3 0.02 -0.07 0.13 -0.04 3.06 3.10 1a6wH1 PHE 364 HD2 0.05 -0.01 0.01 -0.04 7.28 7.29 1a6wH1 PHE 364 HE2 0.11 0.02 -0.09 -0.04 7.38 7.37 1a6wH1 PHE 364 HZ 0.09 0.03 -0.11 -0.04 7.32 7.28 1a6wH1 LYS 365 H 0.00 0.34 -0.20 -0.55 8.42 8.01 1a6wH1 LYS 365 HA -0.40 0.06 0.39 -0.75 4.32 3.61 1a6wH1 LYS 365 HB2 -0.04 -0.05 0.07 -0.04 1.87 1.82 1a6wH1 LYS 365 HB3 -0.06 0.18 0.17 -0.04 1.79 2.04 1a6wH1 LYS 365 HG2 -0.10 0.01 -0.15 -0.04 1.46 1.19 1a6wH1 LYS 365 HG3 -0.13 -0.02 0.02 -0.04 1.46 1.28 1a6wH1 SER 366 H -0.09 0.14 -0.24 -0.55 8.46 7.73 1a6wH1 SER 366 HA -0.11 0.17 0.65 -0.75 4.49 4.46 1a6wH1 SER 366 HB2 -0.07 0.02 0.02 -0.04 3.95 3.88 1a6wH1 SER 366 HB3 -0.06 0.01 0.10 -0.04 3.93 3.94 1a6wH1 LYS 367 H -0.05 0.31 -0.36 -0.55 8.42 7.76 1a6wH1 LYS 367 HA -0.03 0.16 0.87 -0.75 4.32 4.57 1a6wH1 LYS 367 HB2 -0.01 -0.04 -0.05 -0.04 1.87 1.73 1a6wH1 LYS 367 HB3 0.13 0.05 0.09 -0.04 1.79 2.02 1a6wH1 LYS 367 HG2 0.18 -0.03 -0.06 -0.04 1.46 1.50 1a6wH1 LYS 367 HG3 0.05 -0.09 -0.04 -0.04 1.46 1.35 1a6wH1 LYS 367 HD2 -0.00 0.10 0.05 -0.04 1.69 1.80 1a6wH1 LYS 367 HD3 -0.01 -0.05 -0.04 -0.04 1.68 1.54 1a6wH1 LYS 367 HE2 0.06 -0.10 -0.06 -0.04 2.99 2.85 1a6wH1 LYS 367 HE3 0.03 -0.05 -0.08 -0.04 2.99 2.86 1a6wH1 ALA 368 H -0.04 0.52 0.19 -0.55 8.40 8.52 1a6wH1 ALA 368 HA -0.07 0.42 1.17 -0.75 4.34 5.11 1a6wH1 ALA 368 HB3 0.04 -0.02 -0.04 -0.04 1.41 1.35 1a6wH1 THR 369 H -0.08 0.52 0.28 -0.55 8.28 8.45 1a6wH1 THR 369 HA 0.07 0.17 0.86 -0.75 4.39 4.74 1a6wH1 THR 369 HB -0.06 -0.08 0.04 -0.04 4.32 4.18 1a6wH1 THR 369 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.03 1a6wH1 LEU 370 H 0.15 0.21 0.11 -0.55 8.37 8.29 1a6wH1 LEU 370 HA -0.11 0.32 1.02 -0.75 4.35 4.83 1a6wH1 LEU 370 HB2 -0.14 -0.01 0.00 -0.04 1.64 1.45 1a6wH1 LEU 370 HB3 -0.06 0.05 -0.06 -0.04 1.64 1.53 1a6wH1 LEU 370 HG -0.13 -0.03 -0.19 -0.04 1.64 1.25 1a6wH1 LEU 370 HD13 -0.29 0.00 -0.29 -0.04 0.93 0.31 1a6wH1 LEU 370 HD23 -0.43 0.00 -0.23 -0.04 0.89 0.19 1a6wH1 THR 371 H 0.06 0.63 0.35 -0.55 8.28 8.78 1a6wH1 THR 371 HA 0.05 0.18 0.74 -0.75 4.39 4.60 1a6wH1 THR 371 HB 0.06 0.02 0.10 -0.04 4.32 4.46 1a6wH1 THR 371 HG23 -0.00 -0.00 -0.21 -0.04 1.22 0.96 1a6wH1 VAL 372 H 0.12 0.29 0.22 -0.55 8.24 8.32 1a6wH1 VAL 372 HA 0.29 0.21 0.99 -0.75 4.13 4.87 1a6wH1 VAL 372 HB 0.47 0.02 -0.00 -0.04 2.12 2.57 1a6wH1 VAL 372 HG13 0.15 -0.02 -0.18 -0.04 0.97 0.89 1a6wH1 VAL 372 HG23 0.13 -0.01 -0.11 -0.04 0.95 0.92 1a6wH1 ASP 373 H 0.22 0.72 0.20 -0.55 8.40 9.00 1a6wH1 ASP 373 HA 0.12 0.14 0.79 -0.75 4.63 4.93 1a6wH1 ASP 373 HB2 0.25 0.07 -0.04 -0.04 2.71 2.94 1a6wH1 ASP 373 HB3 0.18 -0.02 0.12 -0.04 2.70 2.93 1a6wH1 LYS 374 H 0.12 0.24 0.04 -0.55 8.42 8.26 1a6wH1 LYS 374 HA 0.22 0.05 0.43 -0.75 4.32 4.27 1a6wH1 LYS 374 HB2 0.09 0.03 0.16 -0.04 1.87 2.11 1a6wH1 LYS 374 HB3 0.11 0.01 0.03 -0.04 1.79 1.90 1a6wH1 LYS 374 HG2 0.29 -0.07 -0.02 -0.04 1.46 1.62 1a6wH1 LYS 374 HG3 0.16 0.01 -0.00 -0.04 1.46 1.59 1a6wH1 LYS 374 HD2 0.10 -0.08 0.03 -0.04 1.69 1.69 1a6wH1 LYS 374 HD3 0.09 0.12 0.04 -0.04 1.68 1.88 1a6wH1 LYS 374 HE2 0.06 0.06 0.01 -0.04 2.99 3.07 1a6wH1 LYS 374 HE3 0.06 -0.08 0.04 -0.04 2.99 2.97 1a6wH1 PRO 375 HA 0.00 0.07 0.41 -0.51 4.44 4.42 1a6wH1 PRO 375 HB2 0.00 0.02 -0.01 -0.04 2.28 2.26 1a6wH1 PRO 375 HB3 0.00 0.05 0.08 -0.04 2.02 2.12 1a6wH1 PRO 375 HG2 0.02 0.06 0.06 -0.04 2.03 2.13 1a6wH1 PRO 375 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 1a6wH1 PRO 375 HD2 0.04 0.04 -0.01 -0.04 3.68 3.71 1a6wH1 PRO 375 HD3 0.05 0.10 0.18 -0.04 3.65 3.93 1a6wH1 SER 376 H -0.03 0.09 -0.39 -0.55 8.46 7.58 1a6wH1 SER 376 HA -0.07 0.19 0.74 -0.75 4.49 4.60 1a6wH1 SER 376 HB2 -0.05 0.02 0.08 -0.04 3.95 3.96 1a6wH1 SER 376 HB3 -0.01 -0.03 -0.01 -0.04 3.93 3.84 1a6wH1 SER 377 H -0.21 0.29 -0.25 -0.55 8.46 7.75 1a6wH1 SER 377 HA -1.18 -0.03 0.39 -0.75 4.49 2.92 1a6wH1 SER 377 HB2 -0.82 -0.15 0.20 -0.04 3.95 3.14 1a6wH1 SER 377 HB3 -0.30 0.00 0.04 -0.04 3.93 3.63 1a6wH1 THR 378 H -0.34 0.34 0.06 -0.55 8.28 7.80 1a6wH1 THR 378 HA -0.29 0.22 1.03 -0.75 4.39 4.59 1a6wH1 THR 378 HB -0.16 -0.11 -0.02 -0.04 4.32 3.99 1a6wH1 THR 378 HG23 -0.59 0.01 -0.23 -0.04 1.22 0.37 1a6wH1 ALA 379 H -0.04 0.73 0.36 -0.55 8.40 8.91 1a6wH1 ALA 379 HA 0.24 0.11 0.91 -0.75 4.34 4.85 1a6wH1 ALA 379 HB3 0.36 0.01 0.05 -0.04 1.41 1.79 1a6wH1 TYR 380 H 0.26 0.85 0.41 -0.55 8.29 9.27 1a6wH1 TYR 380 HA 0.11 0.36 1.24 -0.75 4.56 5.52 1a6wH1 TYR 380 HB2 -0.02 -0.08 -0.07 -0.04 3.06 2.86 1a6wH1 TYR 380 HB3 -0.07 0.01 -0.06 -0.04 2.98 2.83 1a6wH1 TYR 380 HD2 0.03 0.04 -0.29 -0.04 7.15 6.88 1a6wH1 TYR 380 HE2 0.02 -0.02 -0.17 -0.04 6.85 6.63 1a6wH1 MET 381 H -0.29 0.63 0.28 -0.55 8.47 8.54 1a6wH1 MET 381 HA -0.49 0.26 0.90 -0.75 4.52 4.44 1a6wH1 MET 381 HB2 -2.40 -0.01 -0.15 -0.04 2.15 -0.45 1a6wH1 MET 381 HB3 -1.31 -0.05 0.00 -0.04 2.03 0.63 1a6wH1 MET 381 HG2 -0.49 0.02 -0.52 -0.04 2.63 1.60 1a6wH1 MET 381 HG3 -0.50 0.01 -0.15 -0.04 2.56 1.88 1a6wH1 MET 381 HE3 -0.41 -0.00 -0.17 -0.04 2.10 1.48 1a6wH1 GLN 382 H -0.19 0.72 0.33 -0.55 8.47 8.78 1a6wH1 GLN 382 HA -0.16 0.29 1.05 -0.75 4.36 4.79 1a6wH1 GLN 382 HB2 -0.10 -0.04 0.01 -0.04 2.15 1.97 1a6wH1 GLN 382 HB3 -0.10 -0.04 0.12 -0.04 2.02 1.96 1a6wH1 GLN 382 HG2 -0.08 -0.03 -0.15 -0.04 2.40 2.10 1a6wH1 GLN 382 HG3 -0.09 0.13 -0.07 -0.04 2.39 2.32 1a6wH1 GLN 382 HE21 -0.07 -0.03 -0.22 -0.04 6.97 6.61 1a6wH1 GLN 382 HE22 -0.07 -0.01 -0.33 -0.04 7.69 7.25 1a6wH1 LEU 383 H -0.15 0.55 0.36 -0.55 8.37 8.58 1a6wH1 LEU 383 HA -0.10 0.38 0.95 -0.75 4.35 4.83 1a6wH1 LEU 383 HB2 -0.17 -0.10 0.12 -0.04 1.64 1.45 1a6wH1 LEU 383 HB3 -0.09 0.06 -0.04 -0.04 1.64 1.52 1a6wH1 LEU 383 HG -0.35 -0.05 -0.28 -0.04 1.64 0.92 1a6wH1 LEU 383 HD13 -0.58 -0.01 -0.11 -0.04 0.93 0.20 1a6wH1 LEU 383 HD23 -0.10 0.03 -0.11 -0.04 0.89 0.66 1a6wH1 SER 384 H -0.05 0.54 0.25 -0.55 8.46 8.65 1a6wH1 SER 384 HA -0.04 0.11 0.99 -0.75 4.49 4.79 1a6wH1 SER 384 HB2 -0.04 -0.03 0.08 -0.04 3.95 3.92 1a6wH1 SER 384 HB3 -0.05 -0.05 -0.06 -0.04 3.93 3.74 1a6wH1 SER 385 H -0.03 0.14 0.08 -0.55 8.46 8.10 1a6wH1 SER 385 HA -0.02 0.15 0.29 -0.75 4.49 4.16 1a6wH1 SER 385 HB2 -0.02 0.07 0.05 -0.04 3.95 4.01 1a6wH1 SER 385 HB3 -0.02 -0.03 0.11 -0.04 3.93 3.95 1a6wH1 LEU 386 H -0.01 0.53 -0.13 -0.55 8.37 8.21 1a6wH1 LEU 386 HA 0.01 0.09 0.33 -0.75 4.35 4.03 1a6wH1 LEU 386 HB2 -0.00 -0.06 -0.10 -0.04 1.64 1.44 1a6wH1 LEU 386 HB3 0.01 0.00 -0.17 -0.04 1.64 1.45 1a6wH1 LEU 386 HG -0.02 0.13 -0.33 -0.04 1.64 1.38 1a6wH1 LEU 386 HD13 -0.02 -0.03 -0.35 -0.04 0.93 0.48 1a6wH1 LEU 386 HD23 -0.02 0.01 -0.21 -0.04 0.89 0.64 1a6wH1 THR 387 H 0.03 0.22 0.18 -0.55 8.28 8.16 1a6wH1 THR 387 HA 0.01 0.17 0.82 -0.75 4.39 4.64 1a6wH1 THR 387 HB 0.01 -0.05 0.17 -0.04 4.32 4.41 1a6wH1 THR 387 HG23 0.00 0.08 -0.08 -0.04 1.22 1.18 1a6wH1 SER 388 H 0.02 0.19 0.15 -0.55 8.46 8.27 1a6wH1 SER 388 HA 0.03 0.12 0.39 -0.75 4.49 4.28 1a6wH1 SER 388 HB2 0.02 0.08 0.15 -0.04 3.95 4.16 1a6wH1 SER 388 HB3 0.02 -0.01 0.17 -0.04 3.93 4.07 1a6wH1 GLU 389 H 0.03 0.03 -0.20 -0.55 8.60 7.92 1a6wH1 GLU 389 HA 0.05 0.11 0.36 -0.75 4.29 4.05 1a6wH1 GLU 389 HB2 0.03 -0.07 0.08 -0.04 2.09 2.08 1a6wH1 GLU 389 HB3 0.04 0.04 -0.08 -0.04 1.99 1.95 1a6wH1 GLU 389 HG2 0.02 -0.00 -0.01 -0.04 2.34 2.31 1a6wH1 GLU 389 HG3 0.05 0.06 0.07 -0.04 2.34 2.48 1a6wH1 ASP 390 H 0.07 0.39 -0.58 -0.55 8.40 7.73 1a6wH1 ASP 390 HA 0.20 0.10 0.46 -0.75 4.63 4.63 1a6wH1 ASP 390 HB2 0.08 0.15 0.05 -0.04 2.71 2.94 1a6wH1 ASP 390 HB3 0.12 -0.02 -0.02 -0.04 2.70 2.74 1a6wH1 SER 391 H 0.08 0.44 -0.13 -0.55 8.46 8.30 1a6wH1 SER 391 HA 0.11 0.15 0.55 -0.75 4.49 4.55 1a6wH1 SER 391 HB2 0.05 0.07 0.28 -0.04 3.95 4.31 1a6wH1 SER 391 HB3 0.05 -0.00 0.20 -0.04 3.93 4.14 1a6wH1 ALA 392 H 0.13 0.40 0.47 -0.55 8.40 8.86 1a6wH1 ALA 392 HA -0.03 0.04 0.52 -0.75 4.34 4.12 1a6wH1 ALA 392 HB3 -0.27 0.05 -0.15 -0.04 1.41 1.00 1a6wH1 VAL 393 H -0.12 0.58 0.37 -0.55 8.24 8.52 1a6wH1 VAL 393 HA -0.05 0.21 0.87 -0.75 4.13 4.41 1a6wH1 VAL 393 HB -0.03 -0.05 0.09 -0.04 2.12 2.09 1a6wH1 VAL 393 HG13 -0.39 0.01 -0.24 -0.04 0.97 0.30 1a6wH1 VAL 393 HG23 0.01 0.00 -0.03 -0.04 0.95 0.88 1a6wH1 TYR 394 H 0.07 0.57 0.29 -0.55 8.29 8.67 1a6wH1 TYR 394 HA 0.09 0.30 1.08 -0.75 4.56 5.27 1a6wH1 TYR 394 HB2 0.11 -0.00 0.13 -0.04 3.06 3.26 1a6wH1 TYR 394 HB3 0.29 -0.02 -0.07 -0.04 2.98 3.14 1a6wH1 TYR 394 HD2 0.04 0.04 -0.12 -0.04 7.15 7.07 1a6wH1 TYR 394 HE2 -0.01 0.06 -0.07 -0.04 6.85 6.79 1a6wH1 TYR 395 H 0.34 0.70 0.35 -0.55 8.29 9.13 1a6wH1 TYR 395 HA 0.13 0.10 0.98 -0.75 4.56 5.01 1a6wH1 TYR 395 HB2 0.27 -0.07 -0.08 -0.04 3.06 3.14 1a6wH1 TYR 395 HB3 0.27 0.10 -0.06 -0.04 2.98 3.25 1a6wH1 TYR 395 HD2 0.20 0.16 -0.19 -0.04 7.15 7.28 1a6wH1 TYR 395 HE2 0.06 0.08 -0.19 -0.04 6.85 6.75 1a6wH1 CYS 396 H -0.11 0.10 0.21 -0.55 8.50 8.15 1a6wH1 CYS 396 HA -1.03 0.38 0.94 -0.75 4.58 4.10 1a6wH1 CYS 396 HB2 -0.79 0.02 0.03 -0.04 2.97 2.19 1a6wH1 CYS 396 HB3 -1.89 0.03 -0.05 -0.04 2.97 1.03 1a6wH1 ALA 397 H -0.37 0.48 0.27 -0.55 8.40 8.23 1a6wH1 ALA 397 HA -0.41 0.20 0.84 -0.75 4.34 4.21 1a6wH1 ALA 397 HB3 -1.25 0.01 -0.13 -0.04 1.41 -0.00 1a6wH1 ARG 398 H -0.12 0.57 0.25 -0.55 8.46 8.61 1a6wH1 ARG 398 HA 0.13 0.29 0.75 -0.75 4.34 4.76 1a6wH1 ARG 398 HB2 -0.03 0.02 0.04 -0.04 1.90 1.88 1a6wH1 ARG 398 HB3 -0.03 -0.12 0.14 -0.04 1.80 1.75 1a6wH1 ARG 398 HG2 -0.07 -0.08 -0.17 -0.04 1.67 1.30 1a6wH1 ARG 398 HG3 -0.02 0.08 -0.03 -0.04 1.67 1.66 1a6wH1 ARG 398 HD2 -1.58 0.03 -0.12 -0.04 3.22 1.50 1a6wH1 ARG 398 HD3 -0.62 0.02 -0.09 -0.04 3.22 2.49 1a6wH1 TYR 399 H 0.33 0.59 0.31 -0.55 8.29 8.97 1a6wH1 TYR 399 HA -0.09 0.28 0.94 -0.75 4.56 4.93 1a6wH1 TYR 399 HB2 -0.24 0.07 -0.26 -0.04 3.06 2.59 1a6wH1 TYR 399 HB3 0.25 -0.07 -0.01 -0.04 2.98 3.11 1a6wH1 TYR 399 HD2 -0.99 -0.07 -0.32 -0.04 7.15 5.73 1a6wH1 TYR 399 HE2 -0.41 0.07 -0.25 -0.04 6.85 6.22 1a6wH1 ASP 400 H -0.42 0.66 0.23 -0.55 8.40 8.33 1a6wH1 ASP 400 HA -0.01 0.13 0.71 -0.75 4.63 4.71 1a6wH1 ASP 400 HB2 0.19 0.10 0.12 -0.04 2.71 3.09 1a6wH1 ASP 400 HB3 -0.39 -0.11 0.27 -0.04 2.70 2.43 1a6wH1 TYR 401 H -0.29 0.37 0.25 -0.55 8.29 8.07 1a6wH1 TYR 401 HA -0.47 0.09 0.28 -0.75 4.56 3.71 1a6wH1 TYR 401 HB2 -1.17 -0.00 0.05 -0.04 3.06 1.90 1a6wH1 TYR 401 HB3 -1.60 0.01 0.12 -0.04 2.98 1.47 1a6wH1 TYR 401 HD2 -1.32 -0.01 -0.10 -0.04 7.15 5.68 1a6wH1 TYR 401 HE2 -0.27 0.01 -0.06 -0.04 6.85 6.49 1a6wH1 TYR 402 H -0.37 0.09 0.01 -0.55 8.29 7.47 1a6wH1 TYR 402 HA -0.39 0.18 0.59 -0.75 4.56 4.20 1a6wH1 TYR 402 HB2 -0.25 0.00 0.03 -0.04 3.06 2.81 1a6wH1 TYR 402 HB3 -0.17 0.03 0.14 -0.04 2.98 2.93 1a6wH1 TYR 402 HD2 -0.17 0.11 0.07 -0.04 7.15 7.12 1a6wH1 TYR 402 HE2 0.09 0.02 -0.04 -0.04 6.85 6.87 1a6wH1 GLY 403 H -0.30 -0.02 -0.61 -0.55 8.43 6.96 1a6wH1 GLY 403 HA2 -0.14 0.25 0.85 -0.51 4.01 4.46 1a6wH1 GLY 403 HA3 -0.16 -0.11 0.35 -0.51 4.01 3.58 1a6wH1 SER 404 H -0.42 0.03 0.14 -0.55 8.46 7.66 1a6wH1 SER 404 HA -0.35 0.29 0.77 -0.75 4.49 4.45 1a6wH1 SER 404 HB2 -0.96 -0.06 0.10 -0.04 3.95 2.99 1a6wH1 SER 404 HB3 -0.51 0.05 0.14 -0.04 3.93 3.56 1a6wH1 SER 405 H -0.62 0.47 -0.02 -0.55 8.46 7.74 1a6wH1 SER 405 HA -0.95 0.02 0.18 -0.75 4.49 2.98 1a6wH1 SER 405 HB2 -0.26 0.17 -0.06 -0.04 3.95 3.77 1a6wH1 SER 405 HB3 -0.15 -0.05 0.12 -0.04 3.93 3.81 1a6wH1 TYR 406 H -0.81 0.00 -0.01 -0.55 8.29 6.92 1a6wH1 TYR 406 HA -0.12 0.31 0.98 -0.75 4.56 4.98 1a6wH1 TYR 406 HB2 -0.00 0.04 -0.23 -0.04 3.06 2.83 1a6wH1 TYR 406 HB3 -0.04 0.11 -0.05 -0.04 2.98 2.96 1a6wH1 TYR 406 HD2 -0.09 -0.04 -0.09 -0.04 7.15 6.89 1a6wH1 TYR 406 HE2 -0.05 0.01 -0.01 -0.04 6.85 6.76 1a6wH1 PHE 407 H 0.38 0.25 0.02 -0.55 8.34 8.44 1a6wH1 PHE 407 HA 0.08 0.30 0.64 -0.75 4.62 4.89 1a6wH1 PHE 407 HB2 0.38 0.00 0.14 -0.04 3.15 3.63 1a6wH1 PHE 407 HB3 -0.13 0.05 -0.01 -0.04 3.06 2.94 1a6wH1 PHE 407 HD2 -0.04 0.04 -0.13 -0.04 7.28 7.10 1a6wH1 PHE 407 HE2 -0.62 -0.00 -0.13 -0.04 7.38 6.60 1a6wH1 PHE 407 HZ -0.45 -0.01 -0.12 -0.04 7.32 6.70 1a6wH1 ASP 408 H 0.12 0.15 -0.15 -0.55 8.40 7.97 1a6wH1 ASP 408 HA -0.13 0.11 0.44 -0.75 4.63 4.30 1a6wH1 ASP 408 HB2 -0.45 0.05 -0.01 -0.04 2.71 2.25 1a6wH1 ASP 408 HB3 -0.36 -0.05 -0.04 -0.04 2.70 2.21 1a6wH1 TYR 409 H 0.08 0.06 0.01 -0.55 8.29 7.90 1a6wH1 TYR 409 HA 0.16 0.22 0.88 -0.75 4.56 5.07 1a6wH1 TYR 409 HB2 -0.13 -0.11 0.06 -0.04 3.06 2.84 1a6wH1 TYR 409 HB3 -0.01 0.06 -0.08 -0.04 2.98 2.92 1a6wH1 TYR 409 HD2 -0.09 -0.02 -0.03 -0.04 7.15 6.97 1a6wH1 TYR 409 HE2 -0.07 0.01 -0.02 -0.04 6.85 6.73 1a6wH1 TRP 410 H 0.43 0.27 0.20 -0.55 7.97 8.33 1a6wH1 TRP 410 HA 0.06 0.13 0.95 -0.75 4.62 5.01 1a6wH1 TRP 410 HB2 -0.01 -0.01 0.09 -0.04 3.23 3.26 1a6wH1 TRP 410 HB3 -0.00 0.13 0.06 -0.04 3.23 3.37 1a6wH1 TRP 410 HD1 -0.05 0.08 -0.45 -0.04 7.22 6.77 1a6wH1 TRP 410 HE1 0.04 0.30 -0.06 -0.04 10.20 10.44 1a6wH1 TRP 410 HE3 -0.22 0.06 -0.09 -0.04 7.59 7.29 1a6wH1 TRP 410 HZ2 -0.31 -0.04 -0.07 -0.04 7.44 6.98 1a6wH1 TRP 410 HZ3 -0.24 -0.03 -0.16 -0.04 7.13 6.67 1a6wH1 TRP 410 HH2 -0.29 -0.04 -0.13 -0.04 7.19 6.69 1a6wH1 GLY 411 H 0.16 0.55 0.28 -0.55 8.43 8.88 1a6wH1 GLY 411 HA2 0.13 0.30 0.64 -0.51 4.01 4.58 1a6wH1 GLY 411 HA3 0.10 -0.10 0.32 -0.51 4.01 3.82 1a6wH1 GLN 412 H 0.12 0.13 0.24 -0.55 8.47 8.42 1a6wH1 GLN 412 HA 0.21 0.11 0.46 -0.75 4.36 4.39 1a6wH1 GLN 412 HB2 0.08 0.02 0.16 -0.04 2.15 2.37 1a6wH1 GLN 412 HB3 0.09 0.02 0.15 -0.04 2.02 2.23 1a6wH1 GLN 412 HG2 0.12 0.05 -0.01 -0.04 2.40 2.51 1a6wH1 GLN 412 HG3 0.09 0.00 0.14 -0.04 2.39 2.58 1a6wH1 GLN 412 HE21 0.05 -0.03 0.03 -0.04 6.97 6.98 1a6wH1 GLN 412 HE22 0.07 0.02 0.03 -0.04 7.69 7.77 1a6wH1 GLY 413 H 0.08 -0.13 -0.18 -0.55 8.43 7.66 1a6wH1 GLY 413 HA2 -0.26 0.17 0.34 -0.51 4.01 3.76 1a6wH1 GLY 413 HA3 -0.54 0.09 0.37 -0.51 4.01 3.42 1a6wH1 THR 414 H -0.02 0.49 0.28 -0.55 8.28 8.48 1a6wH1 THR 414 HA 0.03 0.37 0.81 -0.75 4.39 4.84 1a6wH1 THR 414 HB 0.14 -0.09 0.09 -0.04 4.32 4.41 1a6wH1 THR 414 HG23 0.06 -0.03 -0.43 -0.04 1.22 0.77 1a6wH1 THR 415 H 0.03 0.70 0.29 -0.55 8.28 8.76 1a6wH1 THR 415 HA 0.04 0.14 0.78 -0.75 4.39 4.59 1a6wH1 THR 415 HB 0.03 -0.05 0.22 -0.04 4.32 4.49 1a6wH1 THR 415 HG23 0.03 -0.02 -0.17 -0.04 1.22 1.02 1a6wH1 VAL 416 H 0.14 0.81 0.45 -0.55 8.24 9.09 1a6wH1 VAL 416 HA 0.06 0.19 0.90 -0.75 4.13 4.53 1a6wH1 VAL 416 HB 0.29 0.08 0.24 -0.04 2.12 2.68 1a6wH1 VAL 416 HG13 0.05 -0.03 -0.26 -0.04 0.97 0.68 1a6wH1 VAL 416 HG23 0.05 0.01 -0.12 -0.04 0.95 0.85 1a6wH1 THR 417 H 0.04 0.66 0.33 -0.55 8.28 8.76 1a6wH1 THR 417 HA 0.05 0.12 0.88 -0.75 4.39 4.69 1a6wH1 THR 417 HB 0.03 0.00 -0.04 -0.04 4.32 4.28 1a6wH1 THR 417 HG23 0.03 -0.01 0.06 -0.04 1.22 1.25 1a6wH1 VAL 418 H 0.04 0.20 0.06 -0.55 8.24 7.99 1a6wH1 VAL 418 HA 0.02 0.29 0.67 -0.75 4.13 4.35 1a6wH1 VAL 418 HB 0.03 -0.04 -0.12 -0.04 2.12 1.96 1a6wH1 VAL 418 HG13 0.02 -0.03 -0.54 -0.04 0.97 0.38 1a6wH1 VAL 418 HG23 0.04 0.02 -0.34 -0.04 0.95 0.63 1a6wH1 SER 419 H 0.01 0.92 0.31 -0.55 8.46 9.16 1a6wH1 SER 419 HA 0.01 0.05 0.63 -0.75 4.49 4.43 1a6wH1 SER 419 HB2 0.02 0.11 -0.21 -0.04 3.95 3.83 1a6wH1 SER 419 HB3 0.01 0.03 -0.18 -0.04 3.93 3.75 1a6wH1 SER 420 H 0.01 0.16 0.06 -0.55 8.46 8.14 1a6wH1 SER 420 HA 0.01 0.18 0.51 -0.75 4.49 4.43