============================================================================= 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. PHE 32 1.000 1.302 -5.990 4.999 -99.200 -91.000 PHE 35 1.000 6.030 -0.220 -1.910 -99.200 -91.000 TYR 38 0.840 -0.958 2.155 -4.634 -99.200 -91.000 PHE 48 1.000 23.707 -1.854 6.780 -99.200 -91.000 HIS 70 0.900 -1.286 4.546 -9.217 -99.200 -91.000 HIS 74 0.900 1.680 8.209 -1.083 -99.200 -91.000 HIS 77 0.900 8.154 7.525 5.969 -99.200 -91.000 HIS 88 0.900 19.113 -6.639 -5.969 -99.200 -91.000 TYR 107 0.840 3.903 -9.006 4.693 -99.200 -91.000 HIS 113 0.900 -3.826 -15.186 0.332 -99.200 -91.000 PHE 115 1.000 -5.965 -5.912 -5.144 -99.200 -91.000 PHE 123 1.000 -4.713 -6.687 -10.177 -99.200 -91.000 PHE 127 1.000 -8.125 1.385 -4.678 -99.200 -91.000 HIS 134 0.900 -15.008 2.901 -2.466 -99.200 -91.000 PHE 151 1.000 -11.967 7.071 7.054 -99.200 -91.000 PHE 161 1.000 -20.614 9.802 5.021 -99.200 -91.000 PHE 163 1.000 -23.596 5.641 5.721 -99.200 -91.000 PHE 164 1.000 -21.218 5.381 -3.268 -99.200 -91.000 HIS 189 0.900 -7.998 -1.626 2.978 -99.200 -91.000 HIS 191 0.900 -11.572 -0.166 13.647 -99.200 -91.000 HIS 197 0.900 -20.313 -8.554 12.278 -99.200 -91.000 HIS 198 0.900 -13.892 -8.066 8.186 -99.200 -91.000 PHE 203 1.000 -5.076 6.652 -1.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2adcA17 GLY 324 H -0.00 0.02 0.02 -0.55 8.43 7.92 2adcA17 GLY 324 HA2 -0.00 -0.12 0.20 -0.51 4.01 3.58 2adcA17 GLY 324 HA3 -0.00 0.04 0.12 -0.51 4.01 3.65 2adcA17 ARG 325 H -0.00 0.08 0.07 -0.55 8.46 8.06 2adcA17 ARG 325 HA -0.00 0.05 0.47 -0.75 4.34 4.11 2adcA17 ARG 325 HB2 -0.00 -0.05 0.10 -0.04 1.90 1.91 2adcA17 ARG 325 HB3 -0.00 0.03 0.12 -0.04 1.80 1.91 2adcA17 ARG 325 HG2 -0.00 0.01 0.06 -0.04 1.67 1.70 2adcA17 ARG 325 HG3 -0.00 -0.07 -0.15 -0.04 1.67 1.41 2adcA17 ARG 325 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2adcA17 ARG 325 HD3 -0.00 0.02 0.02 -0.04 3.22 3.21 2adcA17 ILE 326 H -0.00 0.10 0.18 -0.55 8.25 7.99 2adcA17 ILE 326 HA 0.00 0.17 0.36 -0.75 4.18 3.95 2adcA17 ILE 326 HB 0.00 0.01 0.15 -0.04 1.89 2.01 2adcA17 ILE 326 HG12 0.00 0.05 0.09 -0.04 1.49 1.59 2adcA17 ILE 326 HG13 0.00 -0.01 0.04 -0.04 1.21 1.19 2adcA17 ILE 326 HG23 -0.00 -0.01 0.04 -0.04 0.93 0.92 2adcA17 ILE 326 HD13 0.00 0.00 -0.11 -0.04 0.88 0.73 2adcA17 ALA 327 H -0.00 -0.03 -0.25 -0.55 8.40 7.57 2adcA17 ALA 327 HA -0.00 0.05 0.23 -0.75 4.34 3.87 2adcA17 ALA 327 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.40 2adcA17 ILE 328 H -0.00 0.31 -0.51 -0.55 8.25 7.49 2adcA17 ILE 328 HA -0.00 0.15 0.85 -0.75 4.18 4.42 2adcA17 ILE 328 HB -0.00 0.12 0.03 -0.04 1.89 2.00 2adcA17 ILE 328 HG12 -0.00 -0.11 -0.05 -0.04 1.49 1.29 2adcA17 ILE 328 HG13 -0.00 0.10 -0.08 -0.04 1.21 1.19 2adcA17 ILE 328 HG23 -0.00 -0.03 -0.16 -0.04 0.93 0.69 2adcA17 ILE 328 HD13 -0.00 -0.03 -0.04 -0.04 0.88 0.77 2adcA17 PRO 329 HA 0.00 0.10 0.64 -0.51 4.44 4.67 2adcA17 PRO 329 HB2 0.00 0.05 0.15 -0.04 2.28 2.44 2adcA17 PRO 329 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 2adcA17 PRO 329 HG2 0.00 0.13 -0.02 -0.04 2.03 2.10 2adcA17 PRO 329 HG3 0.00 -0.01 0.07 -0.04 2.03 2.05 2adcA17 PRO 329 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 2adcA17 PRO 329 HD3 0.00 0.14 0.14 -0.04 3.65 3.89 2adcA17 GLY 330 H 0.00 0.05 0.14 -0.55 8.43 8.08 2adcA17 GLY 330 HA2 0.00 0.10 0.65 -0.51 4.01 4.26 2adcA17 GLY 330 HA3 0.00 0.00 0.34 -0.51 4.01 3.84 2adcA17 LEU 331 H 0.00 0.19 0.19 -0.55 8.37 8.20 2adcA17 LEU 331 HA 0.00 0.13 0.66 -0.75 4.35 4.39 2adcA17 LEU 331 HB2 0.00 0.02 0.14 -0.04 1.64 1.76 2adcA17 LEU 331 HB3 0.00 0.10 -0.26 -0.04 1.64 1.45 2adcA17 LEU 331 HG 0.00 -0.00 -0.23 -0.04 1.64 1.37 2adcA17 LEU 331 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 2adcA17 LEU 331 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 2adcA17 ALA 332 H 0.01 0.27 0.21 -0.55 8.40 8.34 2adcA17 ALA 332 HA 0.01 0.09 0.62 -0.75 4.34 4.30 2adcA17 ALA 332 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 2adcA17 GLY 333 H 0.01 0.07 0.15 -0.55 8.43 8.12 2adcA17 GLY 333 HA2 0.01 0.07 0.59 -0.51 4.01 4.18 2adcA17 GLY 333 HA3 0.01 0.00 0.39 -0.51 4.01 3.90 2adcA17 ALA 334 H 0.02 -0.00 0.20 -0.55 8.40 8.07 2adcA17 ALA 334 HA 0.02 -0.11 0.36 -0.75 4.34 3.86 2adcA17 ALA 334 HB3 0.02 0.07 0.12 -0.04 1.41 1.58 2adcA17 GLY 335 H 0.03 0.23 0.14 -0.55 8.43 8.28 2adcA17 GLY 335 HA2 0.03 0.04 0.50 -0.51 4.01 4.06 2adcA17 GLY 335 HA3 0.02 0.21 0.85 -0.51 4.01 4.58 2adcA17 ASN 336 H 0.02 0.23 0.01 -0.55 8.53 8.24 2adcA17 ASN 336 HA 0.02 0.27 0.52 -0.75 4.76 4.82 2adcA17 ASN 336 HB2 0.01 0.08 0.18 -0.04 2.88 3.11 2adcA17 ASN 336 HB3 0.01 0.03 0.13 -0.04 2.79 2.91 2adcA17 ASN 336 HD21 0.01 0.07 -0.02 -0.04 7.03 7.05 2adcA17 ASN 336 HD22 0.01 -0.11 -0.10 -0.04 7.74 7.50 2adcA17 SER 337 H 0.03 -0.05 -0.87 -0.55 8.46 7.03 2adcA17 SER 337 HA 0.05 0.05 0.24 -0.75 4.49 4.08 2adcA17 SER 337 HB2 0.05 0.17 -0.13 -0.04 3.95 4.00 2adcA17 SER 337 HB3 0.04 -0.27 -0.02 -0.04 3.93 3.64 2adcA17 VAL 338 H 0.05 0.29 -0.22 -0.55 8.24 7.82 2adcA17 VAL 338 HA 0.08 0.18 0.88 -0.75 4.13 4.52 2adcA17 VAL 338 HB 0.10 -0.06 -0.05 -0.04 2.12 2.06 2adcA17 VAL 338 HG13 0.07 0.02 -0.31 -0.04 0.97 0.72 2adcA17 VAL 338 HG23 0.08 0.03 -0.20 -0.04 0.95 0.82 2adcA17 LEU 339 H 0.10 0.49 0.20 -0.55 8.37 8.60 2adcA17 LEU 339 HA 0.10 0.23 0.49 -0.75 4.35 4.41 2adcA17 LEU 339 HB2 0.23 -0.11 -0.06 -0.04 1.64 1.67 2adcA17 LEU 339 HB3 0.22 0.04 -0.20 -0.04 1.64 1.65 2adcA17 LEU 339 HG 0.15 -0.00 -0.32 -0.04 1.64 1.42 2adcA17 LEU 339 HD13 0.23 0.01 -0.08 -0.04 0.93 1.04 2adcA17 LEU 339 HD23 0.07 0.08 -0.09 -0.04 0.89 0.91 2adcA17 LEU 340 H 0.08 0.63 0.18 -0.55 8.37 8.72 2adcA17 LEU 340 HA 0.09 0.17 0.94 -0.75 4.35 4.79 2adcA17 LEU 340 HB2 0.08 -0.10 0.15 -0.04 1.64 1.72 2adcA17 LEU 340 HB3 0.06 -0.07 0.19 -0.04 1.64 1.78 2adcA17 LEU 340 HG 0.06 -0.04 -0.02 -0.04 1.64 1.60 2adcA17 LEU 340 HD13 0.05 -0.01 -0.33 -0.04 0.93 0.60 2adcA17 LEU 340 HD23 0.07 0.05 0.06 -0.04 0.89 1.04 2adcA17 VAL 341 H 0.07 0.67 0.26 -0.55 8.24 8.69 2adcA17 VAL 341 HA 0.13 0.22 0.96 -0.75 4.13 4.69 2adcA17 VAL 341 HB 0.04 -0.10 0.03 -0.04 2.12 2.05 2adcA17 VAL 341 HG13 0.18 0.02 -0.01 -0.04 0.97 1.12 2adcA17 VAL 341 HG23 0.06 0.01 -0.20 -0.04 0.95 0.79 2adcA17 SER 342 H 0.09 0.80 0.30 -0.55 8.46 9.10 2adcA17 SER 342 HA 0.04 0.33 0.97 -0.75 4.49 5.07 2adcA17 SER 342 HB2 0.03 -0.04 0.14 -0.04 3.95 4.04 2adcA17 SER 342 HB3 0.04 0.04 -0.22 -0.04 3.93 3.75 2adcA17 ASN 343 H 0.03 0.32 0.26 -0.55 8.53 8.59 2adcA17 ASN 343 HA 0.03 0.02 0.35 -0.75 4.76 4.40 2adcA17 ASN 343 HB2 0.03 -0.08 -0.05 -0.04 2.88 2.74 2adcA17 ASN 343 HB3 0.04 0.15 0.16 -0.04 2.79 3.10 2adcA17 ASN 343 HD21 0.03 0.60 0.07 -0.04 7.03 7.68 2adcA17 ASN 343 HD22 0.02 -0.08 0.07 -0.04 7.74 7.71 2adcA17 LEU 344 H 0.07 0.11 -0.84 -0.55 8.37 7.16 2adcA17 LEU 344 HA 0.18 -0.01 0.40 -0.75 4.35 4.16 2adcA17 LEU 344 HB2 0.12 -0.03 -0.16 -0.04 1.64 1.53 2adcA17 LEU 344 HB3 0.16 0.04 -0.08 -0.04 1.64 1.72 2adcA17 LEU 344 HG 0.04 -0.01 -0.37 -0.04 1.64 1.26 2adcA17 LEU 344 HD13 0.00 0.01 -0.26 -0.04 0.93 0.65 2adcA17 LEU 344 HD23 0.06 -0.01 -0.36 -0.04 0.89 0.53 2adcA17 ASN 345 H 0.16 0.10 0.13 -0.55 8.53 8.37 2adcA17 ASN 345 HA 0.02 0.17 0.58 -0.75 4.76 4.78 2adcA17 ASN 345 HB2 0.03 -0.03 0.07 -0.04 2.88 2.90 2adcA17 ASN 345 HB3 0.05 0.10 0.12 -0.04 2.79 3.01 2adcA17 ASN 345 HD21 0.05 -0.00 0.03 -0.04 7.03 7.07 2adcA17 ASN 345 HD22 0.13 0.47 0.07 -0.04 7.74 8.37 2adcA17 PRO 346 HA -0.05 0.06 0.13 -0.51 4.44 4.07 2adcA17 PRO 346 HB2 -0.03 0.03 -0.01 -0.04 2.28 2.23 2adcA17 PRO 346 HB3 -0.03 0.13 0.02 -0.04 2.02 2.10 2adcA17 PRO 346 HG2 -0.02 -0.02 0.03 -0.04 2.03 1.98 2adcA17 PRO 346 HG3 -0.03 0.10 -0.04 -0.04 2.03 2.01 2adcA17 PRO 346 HD2 -0.01 0.04 0.22 -0.04 3.68 3.90 2adcA17 PRO 346 HD3 -0.01 0.36 0.29 -0.04 3.65 4.25 2adcA17 GLU 347 H -0.02 0.08 -0.32 -0.55 8.60 7.79 2adcA17 GLU 347 HA -0.02 0.10 0.50 -0.75 4.29 4.12 2adcA17 GLU 347 HB2 -0.01 -0.02 -0.01 -0.04 2.09 2.01 2adcA17 GLU 347 HB3 -0.01 0.04 0.06 -0.04 1.99 2.05 2adcA17 GLU 347 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.24 2adcA17 GLU 347 HG3 -0.00 0.02 0.01 -0.04 2.34 2.33 2adcA17 ARG 348 H -0.07 0.21 -0.27 -0.55 8.46 7.78 2adcA17 ARG 348 HA -0.04 0.18 0.74 -0.75 4.34 4.45 2adcA17 ARG 348 HB2 -0.01 -0.01 0.03 -0.04 1.90 1.87 2adcA17 ARG 348 HB3 0.04 -0.02 0.09 -0.04 1.80 1.87 2adcA17 ARG 348 HG2 0.00 -0.16 -0.34 -0.04 1.67 1.13 2adcA17 ARG 348 HG3 0.04 0.06 -0.02 -0.04 1.67 1.71 2adcA17 ARG 348 HD2 0.02 -0.01 0.00 -0.04 3.22 3.19 2adcA17 ARG 348 HD3 0.00 0.19 -0.08 -0.04 3.22 3.30 2adcA17 VAL 349 H -0.24 0.21 0.07 -0.55 8.24 7.73 2adcA17 VAL 349 HA -1.07 -0.05 0.44 -0.75 4.13 2.69 2adcA17 VAL 349 HB -0.28 0.00 -0.14 -0.04 2.12 1.66 2adcA17 VAL 349 HG13 -0.08 0.03 -0.17 -0.04 0.97 0.71 2adcA17 VAL 349 HG23 -0.04 -0.02 -0.15 -0.04 0.95 0.71 2adcA17 THR 350 H -0.06 0.09 0.09 -0.55 8.28 7.85 2adcA17 THR 350 HA -0.01 0.29 0.80 -0.75 4.39 4.72 2adcA17 THR 350 HB 0.08 -0.10 0.12 -0.04 4.32 4.37 2adcA17 THR 350 HG23 0.04 -0.03 -0.05 -0.04 1.22 1.14 2adcA17 PRO 351 HA 0.04 0.07 0.34 -0.51 4.44 4.38 2adcA17 PRO 351 HB2 0.04 0.05 0.06 -0.04 2.28 2.39 2adcA17 PRO 351 HB3 0.03 0.05 0.06 -0.04 2.02 2.12 2adcA17 PRO 351 HG2 0.02 0.08 0.08 -0.04 2.03 2.17 2adcA17 PRO 351 HG3 0.01 0.07 0.05 -0.04 2.03 2.12 2adcA17 PRO 351 HD2 0.02 0.14 0.20 -0.04 3.68 3.99 2adcA17 PRO 351 HD3 -0.00 0.28 0.08 -0.04 3.65 3.97 2adcA17 GLN 352 H 0.07 0.20 -0.15 -0.55 8.47 8.04 2adcA17 GLN 352 HA 0.23 0.08 0.34 -0.75 4.36 4.26 2adcA17 GLN 352 HB2 0.08 0.02 0.07 -0.04 2.15 2.28 2adcA17 GLN 352 HB3 0.07 0.02 -0.00 -0.04 2.02 2.07 2adcA17 GLN 352 HG2 0.05 0.06 -0.11 -0.04 2.40 2.36 2adcA17 GLN 352 HG3 0.15 -0.01 0.05 -0.04 2.39 2.54 2adcA17 GLN 352 HE21 0.08 -0.03 -0.00 -0.04 6.97 6.97 2adcA17 GLN 352 HE22 0.04 0.03 -0.01 -0.04 7.69 7.72 2adcA17 SER 353 H 0.10 0.28 -0.49 -0.55 8.46 7.80 2adcA17 SER 353 HA 0.07 0.14 0.44 -0.75 4.49 4.38 2adcA17 SER 353 HB2 0.15 0.03 0.14 -0.04 3.95 4.23 2adcA17 SER 353 HB3 0.14 0.00 0.01 -0.04 3.93 4.05 2adcA17 LEU 354 H 0.13 0.41 0.01 -0.55 8.37 8.37 2adcA17 LEU 354 HA 0.25 0.03 0.47 -0.75 4.35 4.35 2adcA17 LEU 354 HB2 0.05 0.10 0.12 -0.04 1.64 1.88 2adcA17 LEU 354 HB3 -0.13 0.00 -0.08 -0.04 1.64 1.40 2adcA17 LEU 354 HG 0.13 -0.02 -0.03 -0.04 1.64 1.68 2adcA17 LEU 354 HD13 -0.02 -0.00 -0.13 -0.04 0.93 0.74 2adcA17 LEU 354 HD23 0.18 -0.00 -0.05 -0.04 0.89 0.98 2adcA17 PHE 355 H 0.18 0.60 -0.15 -0.55 8.34 8.42 2adcA17 PHE 355 HA -0.03 -0.01 0.22 -0.75 4.62 4.04 2adcA17 PHE 355 HB2 -0.12 -0.02 -0.03 -0.04 3.15 2.93 2adcA17 PHE 355 HB3 -0.10 0.02 0.10 -0.04 3.06 3.03 2adcA17 PHE 355 HD2 -0.24 -0.04 -0.08 -0.04 7.28 6.88 2adcA17 PHE 355 HE2 -0.29 0.01 -0.12 -0.04 7.38 6.94 2adcA17 PHE 355 HZ -0.29 0.04 0.03 -0.04 7.32 7.05 2adcA17 ILE 356 H -0.15 0.61 -0.13 -0.55 8.25 8.04 2adcA17 ILE 356 HA -0.65 0.02 0.29 -0.75 4.18 3.09 2adcA17 ILE 356 HB -0.10 0.04 0.17 -0.04 1.89 1.96 2adcA17 ILE 356 HG12 -0.44 -0.04 0.00 -0.04 1.49 0.97 2adcA17 ILE 356 HG13 -0.39 -0.00 0.09 -0.04 1.21 0.86 2adcA17 ILE 356 HG23 -0.16 0.00 -0.14 -0.04 0.93 0.60 2adcA17 ILE 356 HD13 -0.08 -0.01 0.02 -0.04 0.88 0.77 2adcA17 LEU 357 H 0.09 0.48 -0.27 -0.55 8.37 8.13 2adcA17 LEU 357 HA 0.13 0.04 0.42 -0.75 4.35 4.18 2adcA17 LEU 357 HB2 0.36 0.11 0.21 -0.04 1.64 2.28 2adcA17 LEU 357 HB3 0.31 -0.03 0.02 -0.04 1.64 1.90 2adcA17 LEU 357 HG 0.20 0.07 0.05 -0.04 1.64 1.93 2adcA17 LEU 357 HD13 0.34 -0.03 -0.08 -0.04 0.93 1.13 2adcA17 LEU 357 HD23 0.34 -0.00 -0.01 -0.04 0.89 1.18 2adcA17 PHE 358 H 0.57 0.61 0.05 -0.55 8.34 9.01 2adcA17 PHE 358 HA 0.20 -0.00 0.33 -0.75 4.62 4.39 2adcA17 PHE 358 HB2 0.14 0.17 0.02 -0.04 3.15 3.44 2adcA17 PHE 358 HB3 0.12 -0.09 -0.02 -0.04 3.06 3.02 2adcA17 PHE 358 HD2 0.10 0.05 -0.00 -0.04 7.28 7.39 2adcA17 PHE 358 HE2 0.07 -0.01 -0.10 -0.04 7.38 7.29 2adcA17 PHE 358 HZ 0.05 0.01 -0.11 -0.04 7.32 7.23 2adcA17 GLY 359 H 0.10 0.55 -0.55 -0.55 8.43 7.99 2adcA17 GLY 359 HA2 0.11 -0.30 0.58 -0.51 4.01 3.89 2adcA17 GLY 359 HA3 -0.12 0.21 0.25 -0.51 4.01 3.84 2adcA17 VAL 360 H -0.03 0.59 -0.00 -0.55 8.24 8.25 2adcA17 VAL 360 HA 0.10 0.07 0.62 -0.75 4.13 4.16 2adcA17 VAL 360 HB -0.17 0.11 0.24 -0.04 2.12 2.26 2adcA17 VAL 360 HG13 -0.08 -0.03 -0.04 -0.04 0.97 0.78 2adcA17 VAL 360 HG23 -0.07 0.01 0.01 -0.04 0.95 0.86 2adcA17 TYR 361 H -0.09 0.41 0.04 -0.55 8.29 8.10 2adcA17 TYR 361 HA -0.24 0.07 0.56 -0.75 4.56 4.20 2adcA17 TYR 361 HB2 -0.12 -0.03 0.10 -0.04 3.06 2.98 2adcA17 TYR 361 HB3 -0.19 -0.03 -0.10 -0.04 2.98 2.62 2adcA17 TYR 361 HD2 -0.23 0.01 -0.15 -0.04 7.15 6.74 2adcA17 TYR 361 HE2 -0.09 0.14 -0.00 -0.04 6.85 6.86 2adcA17 GLY 362 H 0.05 0.39 -0.07 -0.55 8.43 8.25 2adcA17 GLY 362 HA2 -0.06 0.12 0.69 -0.51 4.01 4.25 2adcA17 GLY 362 HA3 0.06 0.00 0.18 -0.51 4.01 3.74 2adcA17 ASP 363 H 0.04 0.15 0.01 -0.55 8.40 8.06 2adcA17 ASP 363 HA 0.16 0.25 0.47 -0.75 4.63 4.76 2adcA17 ASP 363 HB2 0.27 0.01 -0.11 -0.04 2.71 2.84 2adcA17 ASP 363 HB3 0.17 0.03 -0.03 -0.04 2.70 2.83 2adcA17 VAL 364 H 0.21 0.12 -0.28 -0.55 8.24 7.74 2adcA17 VAL 364 HA 0.20 -0.08 0.41 -0.75 4.13 3.89 2adcA17 VAL 364 HB 0.31 -0.02 -0.20 -0.04 2.12 2.16 2adcA17 VAL 364 HG13 0.36 -0.00 -0.16 -0.04 0.97 1.13 2adcA17 VAL 364 HG23 0.16 -0.02 -0.27 -0.04 0.95 0.78 2adcA17 GLN 365 H 0.14 0.48 0.35 -0.55 8.47 8.89 2adcA17 GLN 365 HA 0.13 0.03 0.53 -0.75 4.36 4.29 2adcA17 GLN 365 HB2 0.03 0.06 0.06 -0.04 2.15 2.26 2adcA17 GLN 365 HB3 -0.01 -0.09 0.03 -0.04 2.02 1.91 2adcA17 GLN 365 HG2 0.08 0.02 -0.24 -0.04 2.40 2.22 2adcA17 GLN 365 HG3 0.04 0.02 -0.01 -0.04 2.39 2.40 2adcA17 GLN 365 HE21 0.10 0.60 0.03 -0.04 6.97 7.66 2adcA17 GLN 365 HE22 0.02 -0.15 -0.01 -0.04 7.69 7.51 2adcA17 ARG 366 H 0.05 0.40 0.23 -0.55 8.46 8.59 2adcA17 ARG 366 HA -0.30 0.30 0.65 -0.75 4.34 4.24 2adcA17 ARG 366 HB2 -0.06 -0.10 -0.07 -0.04 1.90 1.63 2adcA17 ARG 366 HB3 -0.11 0.02 -0.14 -0.04 1.80 1.53 2adcA17 ARG 366 HG2 -0.14 0.02 -0.09 -0.04 1.67 1.42 2adcA17 ARG 366 HG3 -0.28 0.10 0.16 -0.04 1.67 1.61 2adcA17 ARG 366 HD2 -0.07 -0.13 -0.40 -0.04 3.22 2.57 2adcA17 ARG 366 HD3 -0.06 -0.00 -0.11 -0.04 3.22 3.00 2adcA17 VAL 367 H -0.07 0.67 0.08 -0.55 8.24 8.38 2adcA17 VAL 367 HA -0.02 0.05 0.76 -0.75 4.13 4.17 2adcA17 VAL 367 HB 0.08 -0.03 0.08 -0.04 2.12 2.20 2adcA17 VAL 367 HG13 -0.03 -0.01 -0.20 -0.04 0.97 0.68 2adcA17 VAL 367 HG23 0.14 0.01 -0.31 -0.04 0.95 0.75 2adcA17 LYS 368 H -0.02 0.44 0.19 -0.55 8.42 8.48 2adcA17 LYS 368 HA -0.01 0.32 1.08 -0.75 4.32 4.96 2adcA17 LYS 368 HB2 -0.03 0.02 0.09 -0.04 1.87 1.91 2adcA17 LYS 368 HB3 -0.02 0.13 0.27 -0.04 1.79 2.13 2adcA17 LYS 368 HG2 -0.02 -0.07 -0.03 -0.04 1.46 1.30 2adcA17 LYS 368 HG3 0.01 -0.06 -0.29 -0.04 1.46 1.07 2adcA17 LYS 368 HD2 0.01 0.01 -0.15 -0.04 1.69 1.52 2adcA17 LYS 368 HD3 -0.01 0.14 -0.00 -0.04 1.68 1.77 2adcA17 LYS 368 HE2 -0.03 0.06 -0.08 -0.04 2.99 2.90 2adcA17 LYS 368 HE3 -0.02 -0.07 -0.06 -0.04 2.99 2.80 2adcA17 ILE 369 H 0.00 0.73 0.31 -0.55 8.25 8.74 2adcA17 ILE 369 HA 0.01 0.08 1.00 -0.75 4.18 4.51 2adcA17 ILE 369 HB 0.01 -0.03 0.12 -0.04 1.89 1.95 2adcA17 ILE 369 HG12 -0.01 -0.01 -0.19 -0.04 1.49 1.24 2adcA17 ILE 369 HG13 0.00 0.01 -0.18 -0.04 1.21 0.99 2adcA17 ILE 369 HG23 0.00 0.05 -0.04 -0.04 0.93 0.90 2adcA17 ILE 369 HD13 0.00 -0.02 -0.10 -0.04 0.88 0.73 2adcA17 LEU 370 H 0.02 0.53 0.32 -0.55 8.37 8.70 2adcA17 LEU 370 HA 0.15 0.04 0.53 -0.75 4.35 4.31 2adcA17 LEU 370 HB2 -0.00 0.12 0.08 -0.04 1.64 1.80 2adcA17 LEU 370 HB3 0.20 -0.06 0.10 -0.04 1.64 1.84 2adcA17 LEU 370 HG 0.04 0.02 -0.16 -0.04 1.64 1.50 2adcA17 LEU 370 HD13 0.08 -0.02 -0.08 -0.04 0.93 0.86 2adcA17 LEU 370 HD23 0.08 -0.00 -0.23 -0.04 0.89 0.69 2adcA17 PHE 371 H 0.54 0.04 0.16 -0.55 8.34 8.52 2adcA17 PHE 371 HA -0.01 0.04 0.49 -0.75 4.62 4.39 2adcA17 PHE 371 HB2 -0.01 0.02 0.12 -0.04 3.15 3.24 2adcA17 PHE 371 HB3 -0.01 -0.00 0.15 -0.04 3.06 3.15 2adcA17 PHE 371 HD2 -0.01 -0.00 0.05 -0.04 7.28 7.28 2adcA17 PHE 371 HE2 -0.00 -0.01 -0.01 -0.04 7.38 7.32 2adcA17 PHE 371 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.24 2adcA17 ASN 372 H 0.07 0.07 0.15 -0.55 8.53 8.27 2adcA17 ASN 372 HA -0.14 0.12 0.39 -0.75 4.76 4.38 2adcA17 ASN 372 HB2 -0.04 0.01 0.07 -0.04 2.88 2.88 2adcA17 ASN 372 HB3 -0.01 0.05 0.08 -0.04 2.79 2.87 2adcA17 ASN 372 HD21 0.05 0.02 0.08 -0.04 7.03 7.14 2adcA17 ASN 372 HD22 0.06 0.01 0.02 -0.04 7.74 7.79 2adcA17 LYS 373 H -0.17 0.10 0.08 -0.55 8.42 7.88 2adcA17 LYS 373 HA -0.09 0.05 0.31 -0.75 4.32 3.84 2adcA17 LYS 373 HB2 -0.08 0.03 0.09 -0.04 1.87 1.87 2adcA17 LYS 373 HB3 -0.05 0.02 0.12 -0.04 1.79 1.83 2adcA17 LYS 373 HG2 -0.03 0.00 0.04 -0.04 1.46 1.43 2adcA17 LYS 373 HG3 -0.04 0.02 -0.02 -0.04 1.46 1.39 2adcA17 LYS 373 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 2adcA17 LYS 373 HD3 -0.02 0.01 0.03 -0.04 1.68 1.65 2adcA17 LYS 373 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 2adcA17 LYS 373 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2adcA17 LYS 374 H -0.38 0.18 -0.11 -0.55 8.42 7.56 2adcA17 LYS 374 HA -0.13 -0.05 0.35 -0.75 4.32 3.75 2adcA17 LYS 374 HB2 -0.44 0.25 0.12 -0.04 1.87 1.76 2adcA17 LYS 374 HB3 -0.14 -0.05 -0.01 -0.04 1.79 1.54 2adcA17 LYS 374 HG2 -0.12 -0.01 -0.01 -0.04 1.46 1.28 2adcA17 LYS 374 HG3 -0.31 -0.03 -0.01 -0.04 1.46 1.07 2adcA17 LYS 374 HD2 -0.23 0.02 -0.03 -0.04 1.69 1.41 2adcA17 LYS 374 HD3 -0.06 -0.01 -0.04 -0.04 1.68 1.53 2adcA17 LYS 374 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.97 2adcA17 LYS 374 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 2adcA17 GLU 375 H -0.06 0.14 0.26 -0.55 8.60 8.40 2adcA17 GLU 375 HA -0.02 0.22 0.59 -0.75 4.29 4.32 2adcA17 GLU 375 HB2 -0.01 -0.11 0.21 -0.04 2.09 2.14 2adcA17 GLU 375 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 2adcA17 GLU 375 HG2 -0.01 0.06 0.08 -0.04 2.34 2.43 2adcA17 GLU 375 HG3 -0.02 0.08 0.15 -0.04 2.34 2.50 2adcA17 ASN 376 H -0.03 0.70 -0.19 -0.55 8.53 8.46 2adcA17 ASN 376 HA 0.02 0.27 0.99 -0.75 4.76 5.28 2adcA17 ASN 376 HB2 -0.02 -0.04 -0.12 -0.04 2.88 2.66 2adcA17 ASN 376 HB3 0.02 0.04 -0.02 -0.04 2.79 2.78 2adcA17 ASN 376 HD21 0.03 0.24 0.10 -0.04 7.03 7.36 2adcA17 ASN 376 HD22 0.02 -0.08 -0.04 -0.04 7.74 7.60 2adcA17 ALA 377 H 0.03 0.73 0.43 -0.55 8.40 9.04 2adcA17 ALA 377 HA 0.01 0.13 0.64 -0.75 4.34 4.37 2adcA17 ALA 377 HB3 -0.01 -0.00 0.01 -0.04 1.41 1.37 2adcA17 LEU 378 H -0.00 0.70 0.23 -0.55 8.37 8.75 2adcA17 LEU 378 HA 0.05 0.19 0.91 -0.75 4.35 4.75 2adcA17 LEU 378 HB2 0.03 0.02 -0.11 -0.04 1.64 1.54 2adcA17 LEU 378 HB3 -0.01 0.01 0.08 -0.04 1.64 1.68 2adcA17 LEU 378 HG -0.09 -0.04 -0.01 -0.04 1.64 1.46 2adcA17 LEU 378 HD13 -0.05 0.01 -0.08 -0.04 0.93 0.76 2adcA17 LEU 378 HD23 0.12 0.02 -0.10 -0.04 0.89 0.88 2adcA17 VAL 379 H 0.04 0.66 0.34 -0.55 8.24 8.73 2adcA17 VAL 379 HA -0.01 0.13 0.80 -0.75 4.13 4.30 2adcA17 VAL 379 HB -0.03 0.06 0.03 -0.04 2.12 2.14 2adcA17 VAL 379 HG13 0.07 -0.01 -0.22 -0.04 0.97 0.77 2adcA17 VAL 379 HG23 -0.23 0.03 -0.05 -0.04 0.95 0.66 2adcA17 GLN 380 H 0.04 0.67 0.22 -0.55 8.47 8.86 2adcA17 GLN 380 HA 0.06 0.16 0.82 -0.75 4.36 4.65 2adcA17 GLN 380 HB2 0.02 -0.04 -0.12 -0.04 2.15 1.96 2adcA17 GLN 380 HB3 0.01 -0.08 0.16 -0.04 2.02 2.07 2adcA17 GLN 380 HG2 0.04 0.23 -0.15 -0.04 2.40 2.47 2adcA17 GLN 380 HG3 0.04 -0.01 -0.06 -0.04 2.39 2.32 2adcA17 GLN 380 HE21 0.02 0.04 0.08 -0.04 6.97 7.07 2adcA17 GLN 380 HE22 0.00 0.01 0.03 -0.04 7.69 7.70 2adcA17 MET 381 H 0.09 0.66 0.15 -0.55 8.47 8.82 2adcA17 MET 381 HA 0.15 -0.01 0.49 -0.75 4.52 4.40 2adcA17 MET 381 HB2 0.09 0.03 -0.04 -0.04 2.15 2.20 2adcA17 MET 381 HB3 0.12 -0.00 0.01 -0.04 2.03 2.12 2adcA17 MET 381 HG2 0.14 0.12 -0.13 -0.04 2.63 2.72 2adcA17 MET 381 HG3 0.13 -0.03 -0.25 -0.04 2.56 2.37 2adcA17 MET 381 HE3 0.19 0.08 -0.14 -0.04 2.10 2.18 2adcA17 ALA 382 H 0.12 0.42 0.07 -0.55 8.40 8.46 2adcA17 ALA 382 HA 0.07 0.05 0.54 -0.75 4.34 4.25 2adcA17 ALA 382 HB3 0.12 0.05 0.14 -0.04 1.41 1.68 2adcA17 ASP 383 H 0.08 0.21 -0.00 -0.55 8.40 8.15 2adcA17 ASP 383 HA 0.05 0.11 0.29 -0.75 4.63 4.32 2adcA17 ASP 383 HB2 0.05 0.21 -0.12 -0.04 2.71 2.80 2adcA17 ASP 383 HB3 0.04 -0.07 -0.02 -0.04 2.70 2.61 2adcA17 GLY 384 H 0.03 0.12 0.08 -0.55 8.43 8.11 2adcA17 GLY 384 HA2 0.03 0.15 -0.11 -0.51 4.01 3.56 2adcA17 GLY 384 HA3 0.02 0.07 0.25 -0.51 4.01 3.84 2adcA17 ASN 385 H 0.01 0.13 -0.02 -0.55 8.53 8.10 2adcA17 ASN 385 HA 0.01 0.07 0.33 -0.75 4.76 4.41 2adcA17 ASN 385 HB2 -0.01 0.06 0.08 -0.04 2.88 2.97 2adcA17 ASN 385 HB3 -0.01 0.02 0.10 -0.04 2.79 2.85 2adcA17 ASN 385 HD21 -0.03 0.05 -0.14 -0.04 7.03 6.87 2adcA17 ASN 385 HD22 -0.08 -0.05 -0.07 -0.04 7.74 7.50 2adcA17 GLN 386 H 0.05 0.29 -0.25 -0.55 8.47 8.01 2adcA17 GLN 386 HA 0.06 0.08 0.49 -0.75 4.36 4.24 2adcA17 GLN 386 HB2 0.09 0.07 0.17 -0.04 2.15 2.44 2adcA17 GLN 386 HB3 0.08 -0.00 0.13 -0.04 2.02 2.19 2adcA17 GLN 386 HG2 0.16 0.13 0.07 -0.04 2.40 2.71 2adcA17 GLN 386 HG3 0.20 0.08 0.09 -0.04 2.39 2.72 2adcA17 GLN 386 HE21 0.08 0.28 0.03 -0.04 6.97 7.32 2adcA17 GLN 386 HE22 0.04 -0.10 -0.07 -0.04 7.69 7.52 2adcA17 ALA 387 H 0.05 0.44 -0.18 -0.55 8.40 8.16 2adcA17 ALA 387 HA 0.06 -0.01 0.47 -0.75 4.34 4.10 2adcA17 ALA 387 HB3 0.06 0.07 0.05 -0.04 1.41 1.54 2adcA17 GLN 388 H 0.02 0.25 -0.08 -0.55 8.47 8.11 2adcA17 GLN 388 HA -0.01 0.02 0.39 -0.75 4.36 4.01 2adcA17 GLN 388 HB2 0.00 0.08 0.15 -0.04 2.15 2.34 2adcA17 GLN 388 HB3 -0.00 0.01 0.02 -0.04 2.02 2.01 2adcA17 GLN 388 HG2 -0.00 -0.00 0.03 -0.04 2.40 2.38 2adcA17 GLN 388 HG3 0.00 -0.01 0.04 -0.04 2.39 2.38 2adcA17 GLN 388 HE21 0.02 -0.05 -0.00 -0.04 6.97 6.89 2adcA17 GLN 388 HE22 0.02 0.17 0.01 -0.04 7.69 7.85 2adcA17 LEU 389 H 0.00 0.45 -0.16 -0.55 8.37 8.12 2adcA17 LEU 389 HA 0.02 0.05 0.40 -0.75 4.35 4.06 2adcA17 LEU 389 HB2 0.01 0.00 0.10 -0.04 1.64 1.71 2adcA17 LEU 389 HB3 -0.00 0.02 0.16 -0.04 1.64 1.78 2adcA17 LEU 389 HG -0.01 -0.00 -0.00 -0.04 1.64 1.59 2adcA17 LEU 389 HD13 -0.07 0.01 -0.23 -0.04 0.93 0.60 2adcA17 LEU 389 HD23 -0.13 -0.01 -0.05 -0.04 0.89 0.67 2adcA17 ALA 390 H -0.07 0.61 -0.09 -0.55 8.40 8.30 2adcA17 ALA 390 HA -0.48 0.01 0.31 -0.75 4.34 3.43 2adcA17 ALA 390 HB3 -0.25 -0.01 0.08 -0.04 1.41 1.20 2adcA17 MET 391 H -0.11 0.64 -0.17 -0.55 8.47 8.27 2adcA17 MET 391 HA -0.14 -0.07 0.36 -0.75 4.52 3.92 2adcA17 MET 391 HB2 -0.02 -0.02 -0.02 -0.04 2.15 2.05 2adcA17 MET 391 HB3 -0.04 0.14 0.11 -0.04 2.03 2.20 2adcA17 MET 391 HG2 -0.04 0.05 -0.21 -0.04 2.63 2.40 2adcA17 MET 391 HG3 -0.03 -0.04 -0.12 -0.04 2.56 2.34 2adcA17 MET 391 HE3 -0.01 0.02 -0.05 -0.04 2.10 2.03 2adcA17 SER 392 H -0.07 0.57 -0.14 -0.55 8.46 8.28 2adcA17 SER 392 HA -0.09 -0.02 0.38 -0.75 4.49 4.01 2adcA17 SER 392 HB2 0.05 0.11 0.15 -0.04 3.95 4.22 2adcA17 SER 392 HB3 -0.07 -0.06 0.07 -0.04 3.93 3.83 2adcA17 HIS 393 H -0.12 0.39 -0.26 -0.55 8.41 7.87 2adcA17 HIS 393 HA -0.22 0.11 0.69 -0.75 4.63 4.45 2adcA17 HIS 393 HB2 -0.84 0.03 0.09 -0.04 3.26 2.49 2adcA17 HIS 393 HB3 -0.64 -0.05 0.08 -0.04 3.20 2.54 2adcA17 HIS 393 HD2 -0.14 0.08 -0.05 -0.04 6.97 6.82 2adcA17 HIS 393 HE1 0.02 -0.02 -0.24 -0.04 7.75 7.47 2adcA17 LEU 394 H -0.32 0.45 -0.02 -0.55 8.37 7.94 2adcA17 LEU 394 HA -0.28 0.06 0.69 -0.75 4.35 4.07 2adcA17 LEU 394 HB2 -0.44 0.11 -0.02 -0.04 1.64 1.25 2adcA17 LEU 394 HB3 -0.20 -0.13 -0.01 -0.04 1.64 1.26 2adcA17 LEU 394 HG -0.82 0.05 -0.20 -0.04 1.64 0.63 2adcA17 LEU 394 HD13 -0.74 -0.04 -0.13 -0.04 0.93 -0.02 2adcA17 LEU 394 HD23 -0.30 -0.00 -0.07 -0.04 0.89 0.47 2adcA17 ASN 395 H -0.13 0.56 0.07 -0.55 8.53 8.48 2adcA17 ASN 395 HA -0.01 0.05 0.58 -0.75 4.76 4.63 2adcA17 ASN 395 HB2 -0.04 -0.01 0.19 -0.04 2.88 2.98 2adcA17 ASN 395 HB3 -0.06 0.06 0.20 -0.04 2.79 2.95 2adcA17 ASN 395 HD21 -0.01 0.29 0.23 -0.04 7.03 7.50 2adcA17 ASN 395 HD22 -0.00 -0.06 0.11 -0.04 7.74 7.75 2adcA17 GLY 396 H 0.01 0.75 0.39 -0.55 8.43 9.04 2adcA17 GLY 396 HA2 0.01 -0.07 0.30 -0.51 4.01 3.74 2adcA17 GLY 396 HA3 -0.01 0.10 0.67 -0.51 4.01 4.26 2adcA17 HIS 397 H 0.09 0.49 -0.08 -0.55 8.41 8.36 2adcA17 HIS 397 HA -0.04 0.08 0.48 -0.75 4.63 4.39 2adcA17 HIS 397 HB2 -0.06 0.15 0.15 -0.04 3.26 3.46 2adcA17 HIS 397 HB3 -0.02 -0.02 0.11 -0.04 3.20 3.23 2adcA17 HIS 397 HD2 0.07 -0.06 -0.07 -0.04 6.97 6.86 2adcA17 HIS 397 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.66 2adcA17 LYS 398 H -0.66 0.18 0.06 -0.55 8.42 7.45 2adcA17 LYS 398 HA -0.19 0.08 0.69 -0.75 4.32 4.15 2adcA17 LYS 398 HB2 -0.11 -0.07 -0.18 -0.04 1.87 1.47 2adcA17 LYS 398 HB3 -0.08 0.23 -0.31 -0.04 1.79 1.59 2adcA17 LYS 398 HG2 -0.11 0.03 -0.09 -0.04 1.46 1.24 2adcA17 LYS 398 HG3 -0.13 -0.10 0.03 -0.04 1.46 1.22 2adcA17 LYS 398 HD2 -0.05 -0.07 -0.03 -0.04 1.69 1.51 2adcA17 LYS 398 HD3 -0.05 -0.01 -0.08 -0.04 1.68 1.50 2adcA17 LYS 398 HE2 -0.03 -0.05 -0.04 -0.04 2.99 2.84 2adcA17 LYS 398 HE3 -0.04 0.05 -0.16 -0.04 2.99 2.80 2adcA17 LEU 399 H -0.35 0.09 0.09 -0.55 8.37 7.65 2adcA17 LEU 399 HA -0.10 0.20 0.81 -0.75 4.35 4.50 2adcA17 LEU 399 HB2 -0.17 -0.07 0.08 -0.04 1.64 1.45 2adcA17 LEU 399 HB3 0.02 0.08 0.03 -0.04 1.64 1.72 2adcA17 LEU 399 HG -0.01 0.06 -0.13 -0.04 1.64 1.53 2adcA17 LEU 399 HD13 -0.06 -0.02 -0.11 -0.04 0.93 0.70 2adcA17 LEU 399 HD23 0.16 0.02 -0.08 -0.04 0.89 0.95 2adcA17 HIS 400 H -0.71 0.04 0.12 -0.55 8.41 7.31 2adcA17 HIS 400 HA 0.01 0.25 0.55 -0.75 4.63 4.69 2adcA17 HIS 400 HB2 0.02 -0.03 0.04 -0.04 3.26 3.25 2adcA17 HIS 400 HB3 0.02 0.21 -0.03 -0.04 3.20 3.36 2adcA17 HIS 400 HD2 0.04 0.08 -0.03 -0.04 6.97 7.02 2adcA17 HIS 400 HE1 0.05 0.01 -0.04 -0.04 7.75 7.73 2adcA17 GLY 401 H -0.09 0.04 -0.32 -0.55 8.43 7.52 2adcA17 GLY 401 HA2 -0.01 0.04 0.16 -0.51 4.01 3.69 2adcA17 GLY 401 HA3 0.02 0.18 0.58 -0.51 4.01 4.28 2adcA17 LYS 402 H 0.04 0.03 -0.14 -0.55 8.42 7.80 2adcA17 LYS 402 HA 0.01 0.13 0.50 -0.75 4.32 4.20 2adcA17 LYS 402 HB2 0.07 -0.18 -0.05 -0.04 1.87 1.67 2adcA17 LYS 402 HB3 0.04 0.20 -0.05 -0.04 1.79 1.94 2adcA17 LYS 402 HG2 0.07 -0.10 0.06 -0.04 1.46 1.45 2adcA17 LYS 402 HG3 0.07 0.05 0.11 -0.04 1.46 1.65 2adcA17 LYS 402 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 2adcA17 LYS 402 HD3 0.03 -0.06 0.02 -0.04 1.68 1.63 2adcA17 LYS 402 HE2 0.02 0.07 0.07 -0.04 2.99 3.11 2adcA17 LYS 402 HE3 0.02 -0.05 0.03 -0.04 2.99 2.94 2adcA17 PRO 403 HA -0.01 0.32 0.59 -0.51 4.44 4.83 2adcA17 PRO 403 HB2 0.00 0.01 0.06 -0.04 2.28 2.31 2adcA17 PRO 403 HB3 -0.01 0.07 0.12 -0.04 2.02 2.17 2adcA17 PRO 403 HG2 0.01 -0.02 0.14 -0.04 2.03 2.12 2adcA17 PRO 403 HG3 -0.00 0.02 0.10 -0.04 2.03 2.11 2adcA17 PRO 403 HD2 0.01 0.03 0.23 -0.04 3.68 3.91 2adcA17 PRO 403 HD3 -0.00 0.17 0.20 -0.04 3.65 3.98 2adcA17 ILE 404 H 0.01 0.70 0.18 -0.55 8.25 8.60 2adcA17 ILE 404 HA 0.06 0.02 0.42 -0.75 4.18 3.92 2adcA17 ILE 404 HB 0.09 0.09 0.14 -0.04 1.89 2.16 2adcA17 ILE 404 HG12 -0.01 0.22 -0.10 -0.04 1.49 1.56 2adcA17 ILE 404 HG13 0.10 -0.08 -0.08 -0.04 1.21 1.11 2adcA17 ILE 404 HG23 0.16 -0.01 -0.12 -0.04 0.93 0.92 2adcA17 ILE 404 HD13 0.00 -0.05 -0.10 -0.04 0.88 0.69 2adcA17 ARG 405 H 0.06 0.55 0.29 -0.55 8.46 8.80 2adcA17 ARG 405 HA 0.03 0.14 0.86 -0.75 4.34 4.62 2adcA17 ARG 405 HB2 0.03 0.09 -0.05 -0.04 1.90 1.93 2adcA17 ARG 405 HB3 0.04 -0.12 -0.14 -0.04 1.80 1.54 2adcA17 ARG 405 HG2 0.03 -0.04 -0.21 -0.04 1.67 1.41 2adcA17 ARG 405 HG3 0.02 0.06 0.04 -0.04 1.67 1.74 2adcA17 ARG 405 HD2 0.02 -0.07 -0.08 -0.04 3.22 3.05 2adcA17 ARG 405 HD3 0.02 -0.01 -0.08 -0.04 3.22 3.10 2adcA17 ILE 406 H 0.03 0.32 0.20 -0.55 8.25 8.25 2adcA17 ILE 406 HA 0.09 0.23 0.78 -0.75 4.18 4.53 2adcA17 ILE 406 HB -0.00 0.02 0.02 -0.04 1.89 1.89 2adcA17 ILE 406 HG12 0.15 -0.03 -0.15 -0.04 1.49 1.42 2adcA17 ILE 406 HG13 0.20 0.09 -0.02 -0.04 1.21 1.44 2adcA17 ILE 406 HG23 0.07 -0.00 -0.14 -0.04 0.93 0.81 2adcA17 ILE 406 HD13 0.01 -0.03 -0.51 -0.04 0.88 0.32 2adcA17 THR 407 H 0.07 0.74 0.33 -0.55 8.28 8.87 2adcA17 THR 407 HA 0.02 0.17 0.79 -0.75 4.39 4.62 2adcA17 THR 407 HB 0.03 -0.06 0.04 -0.04 4.32 4.30 2adcA17 THR 407 HG23 0.01 0.00 0.04 -0.04 1.22 1.23 2adcA17 LEU 408 H 0.01 0.20 0.16 -0.55 8.37 8.19 2adcA17 LEU 408 HA 0.03 0.12 0.30 -0.75 4.35 4.04 2adcA17 LEU 408 HB2 0.01 -0.02 0.14 -0.04 1.64 1.73 2adcA17 LEU 408 HB3 0.00 0.01 0.13 -0.04 1.64 1.74 2adcA17 LEU 408 HG 0.00 0.08 0.05 -0.04 1.64 1.74 2adcA17 LEU 408 HD13 0.01 0.01 0.11 -0.04 0.93 1.02 2adcA17 LEU 408 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.87 2adcA17 SER 409 H 0.02 -0.08 -0.65 -0.55 8.46 7.20 2adcA17 SER 409 HA -0.00 -0.03 0.24 -0.75 4.49 3.95 2adcA17 SER 409 HB2 0.07 -0.09 -0.33 -0.04 3.95 3.56 2adcA17 SER 409 HB3 0.03 0.35 0.05 -0.04 3.93 4.32 2adcA17 LYS 410 H -0.26 -0.03 0.14 -0.55 8.42 7.72 2adcA17 LYS 410 HA -0.13 0.21 0.69 -0.75 4.32 4.34 2adcA17 LYS 410 HB2 -0.17 0.03 0.09 -0.04 1.87 1.78 2adcA17 LYS 410 HB3 -0.14 0.01 -0.08 -0.04 1.79 1.54 2adcA17 LYS 410 HG2 -0.58 -0.11 0.03 -0.04 1.46 0.77 2adcA17 LYS 410 HG3 -0.79 0.03 -0.17 -0.04 1.46 0.49 2adcA17 LYS 410 HD2 -0.09 0.03 -0.04 -0.04 1.69 1.55 2adcA17 LYS 410 HD3 -0.08 0.00 -0.05 -0.04 1.68 1.51 2adcA17 LYS 410 HE2 0.09 -0.03 -0.03 -0.04 2.99 2.99 2adcA17 LYS 410 HE3 0.15 0.00 -0.04 -0.04 2.99 3.06 2adcA17 HIS 411 H -0.35 -0.18 0.10 -0.55 8.41 7.44 2adcA17 HIS 411 HA 0.01 0.14 0.57 -0.75 4.63 4.59 2adcA17 HIS 411 HB2 0.02 0.03 0.01 -0.04 3.26 3.28 2adcA17 HIS 411 HB3 0.01 0.00 0.17 -0.04 3.20 3.34 2adcA17 HIS 411 HD2 0.01 0.06 -0.03 -0.04 6.97 6.96 2adcA17 HIS 411 HE1 0.02 0.02 -0.02 -0.04 7.75 7.73 2adcA17 GLN 412 H 0.13 0.03 0.19 -0.55 8.47 8.28 2adcA17 GLN 412 HA 0.05 0.29 0.95 -0.75 4.36 4.89 2adcA17 GLN 412 HB2 0.04 -0.03 0.09 -0.04 2.15 2.21 2adcA17 GLN 412 HB3 0.03 -0.01 0.05 -0.04 2.02 2.05 2adcA17 GLN 412 HG2 0.02 0.02 -0.03 -0.04 2.40 2.37 2adcA17 GLN 412 HG3 0.02 0.10 -0.12 -0.04 2.39 2.35 2adcA17 GLN 412 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.95 2adcA17 GLN 412 HE22 0.05 0.02 -0.00 -0.04 7.69 7.71 2adcA17 ASN 413 H 0.06 0.07 0.22 -0.55 8.53 8.33 2adcA17 ASN 413 HA 0.03 0.16 0.62 -0.75 4.76 4.81 2adcA17 ASN 413 HB2 0.01 -0.02 -0.05 -0.04 2.88 2.78 2adcA17 ASN 413 HB3 0.01 0.05 0.06 -0.04 2.79 2.87 2adcA17 ASN 413 HD21 0.02 -0.04 -0.15 -0.04 7.03 6.82 2adcA17 ASN 413 HD22 0.02 0.05 -0.13 -0.04 7.74 7.64 2adcA17 VAL 414 H -0.00 0.24 0.09 -0.55 8.24 8.02 2adcA17 VAL 414 HA -0.03 0.09 0.82 -0.75 4.13 4.25 2adcA17 VAL 414 HB -0.01 -0.01 -0.25 -0.04 2.12 1.80 2adcA17 VAL 414 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.75 2adcA17 VAL 414 HG23 -0.03 0.08 -0.03 -0.04 0.95 0.93 2adcA17 GLN 415 H -0.04 0.08 0.09 -0.55 8.47 8.06 2adcA17 GLN 415 HA -0.03 0.04 0.48 -0.75 4.36 4.10 2adcA17 GLN 415 HB2 -0.04 -0.05 0.11 -0.04 2.15 2.13 2adcA17 GLN 415 HB3 -0.04 0.06 -0.08 -0.04 2.02 1.92 2adcA17 GLN 415 HG2 -0.03 0.07 0.10 -0.04 2.40 2.50 2adcA17 GLN 415 HG3 -0.03 -0.03 0.04 -0.04 2.39 2.33 2adcA17 GLN 415 HE21 -0.04 -0.03 0.00 -0.04 6.97 6.87 2adcA17 GLN 415 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 2adcA17 LEU 416 H -0.03 0.10 0.17 -0.55 8.37 8.06 2adcA17 LEU 416 HA -0.05 0.19 0.75 -0.75 4.35 4.48 2adcA17 LEU 416 HB2 -0.04 -0.08 0.11 -0.04 1.64 1.59 2adcA17 LEU 416 HB3 -0.04 0.12 0.07 -0.04 1.64 1.75 2adcA17 LEU 416 HG -0.05 -0.03 0.01 -0.04 1.64 1.52 2adcA17 LEU 416 HD13 -0.09 0.01 0.07 -0.04 0.93 0.88 2adcA17 LEU 416 HD23 -0.06 0.03 -0.22 -0.04 0.89 0.60 2adcA17 PRO 417 HA -0.03 -0.04 0.40 -0.51 4.44 4.26 2adcA17 PRO 417 HB2 -0.03 0.26 0.04 -0.04 2.28 2.50 2adcA17 PRO 417 HB3 -0.03 -0.14 0.00 -0.04 2.02 1.81 2adcA17 PRO 417 HG2 -0.05 0.06 0.14 -0.04 2.03 2.15 2adcA17 PRO 417 HG3 -0.04 -0.00 0.13 -0.04 2.03 2.08 2adcA17 PRO 417 HD2 -0.05 0.08 0.25 -0.04 3.68 3.92 2adcA17 PRO 417 HD3 -0.06 0.24 0.28 -0.04 3.65 4.07 2adcA17 ARG 418 H -0.03 0.02 0.17 -0.55 8.46 8.07 2adcA17 ARG 418 HA -0.02 0.10 0.46 -0.75 4.34 4.13 2adcA17 ARG 418 HB2 -0.02 -0.03 0.09 -0.04 1.90 1.90 2adcA17 ARG 418 HB3 -0.02 -0.06 0.10 -0.04 1.80 1.78 2adcA17 ARG 418 HG2 -0.02 0.04 0.08 -0.04 1.67 1.72 2adcA17 ARG 418 HG3 -0.03 0.02 0.10 -0.04 1.67 1.72 2adcA17 ARG 418 HD2 -0.03 0.04 0.02 -0.04 3.22 3.21 2adcA17 ARG 418 HD3 -0.02 -0.01 0.03 -0.04 3.22 3.17 2adcA17 GLU 419 H -0.02 0.13 0.18 -0.55 8.60 8.35 2adcA17 GLU 419 HA -0.02 0.16 0.29 -0.75 4.29 3.97 2adcA17 GLU 419 HB2 -0.01 0.04 0.12 -0.04 2.09 2.20 2adcA17 GLU 419 HB3 -0.01 0.02 0.16 -0.04 1.99 2.11 2adcA17 GLU 419 HG2 -0.01 -0.09 0.11 -0.04 2.34 2.30 2adcA17 GLU 419 HG3 -0.01 0.04 -0.12 -0.04 2.34 2.21 2adcA17 GLY 420 H -0.02 -0.02 -0.39 -0.55 8.43 7.45 2adcA17 GLY 420 HA2 -0.01 0.17 0.69 -0.51 4.01 4.35 2adcA17 GLY 420 HA3 -0.01 -0.03 0.26 -0.51 4.01 3.72 2adcA17 GLN 421 H -0.02 0.61 -0.17 -0.55 8.47 8.34 2adcA17 GLN 421 HA -0.01 0.06 0.82 -0.75 4.36 4.47 2adcA17 GLN 421 HB2 -0.02 -0.04 0.07 -0.04 2.15 2.12 2adcA17 GLN 421 HB3 -0.02 -0.03 -0.01 -0.04 2.02 1.92 2adcA17 GLN 421 HG2 -0.01 0.06 -0.07 -0.04 2.40 2.34 2adcA17 GLN 421 HG3 -0.02 -0.08 -0.37 -0.04 2.39 1.88 2adcA17 GLN 421 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.88 2adcA17 GLN 421 HE22 -0.02 0.04 -0.01 -0.04 7.69 7.66 2adcA17 GLU 422 H -0.02 -0.03 0.14 -0.55 8.60 8.15 2adcA17 GLU 422 HA -0.03 0.19 0.61 -0.75 4.29 4.31 2adcA17 GLU 422 HB2 -0.01 -0.09 0.06 -0.04 2.09 2.00 2adcA17 GLU 422 HB3 -0.02 0.06 0.01 -0.04 1.99 2.00 2adcA17 GLU 422 HG2 -0.02 0.10 0.07 -0.04 2.34 2.45 2adcA17 GLU 422 HG3 -0.02 -0.00 -0.46 -0.04 2.34 1.82 2adcA17 ASP 423 H -0.01 0.14 0.18 -0.55 8.40 8.16 2adcA17 ASP 423 HA -0.01 0.15 0.33 -0.75 4.63 4.34 2adcA17 ASP 423 HB2 -0.01 0.02 0.13 -0.04 2.71 2.81 2adcA17 ASP 423 HB3 -0.01 -0.02 0.10 -0.04 2.70 2.73 2adcA17 GLN 424 H -0.01 -0.10 -0.30 -0.55 8.47 7.51 2adcA17 GLN 424 HA -0.01 0.07 0.25 -0.75 4.36 3.91 2adcA17 GLN 424 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.12 2adcA17 GLN 424 HB3 -0.01 0.06 -0.03 -0.04 2.02 2.00 2adcA17 GLN 424 HG2 -0.01 0.02 0.02 -0.04 2.40 2.39 2adcA17 GLN 424 HG3 -0.01 0.06 0.03 -0.04 2.39 2.42 2adcA17 GLN 424 HE21 -0.01 0.07 0.02 -0.04 6.97 7.01 2adcA17 GLN 424 HE22 -0.01 0.01 0.08 -0.04 7.69 7.73 2adcA17 GLY 425 H -0.01 0.12 -0.08 -0.55 8.43 7.91 2adcA17 GLY 425 HA2 -0.01 0.06 0.19 -0.51 4.01 3.74 2adcA17 GLY 425 HA3 -0.00 0.19 0.80 -0.51 4.01 4.49 2adcA17 LEU 426 H 0.00 0.18 0.11 -0.55 8.37 8.12 2adcA17 LEU 426 HA 0.01 0.02 0.41 -0.75 4.35 4.03 2adcA17 LEU 426 HB2 0.00 0.09 -0.04 -0.04 1.64 1.65 2adcA17 LEU 426 HB3 0.01 0.15 0.16 -0.04 1.64 1.92 2adcA17 LEU 426 HG 0.02 0.00 -0.05 -0.04 1.64 1.58 2adcA17 LEU 426 HD13 0.02 0.02 0.00 -0.04 0.93 0.93 2adcA17 LEU 426 HD23 0.01 -0.00 -0.14 -0.04 0.89 0.71 2adcA17 THR 427 H -0.02 0.44 -0.74 -0.55 8.28 7.41 2adcA17 THR 427 HA -0.03 0.18 0.83 -0.75 4.39 4.61 2adcA17 THR 427 HB -0.04 -0.03 0.13 -0.04 4.32 4.34 2adcA17 THR 427 HG23 -0.04 -0.03 -0.09 -0.04 1.22 1.02 2adcA17 LYS 428 H -0.03 0.37 -0.13 -0.55 8.42 8.08 2adcA17 LYS 428 HA -0.07 0.09 0.34 -0.75 4.32 3.93 2adcA17 LYS 428 HB2 0.03 0.01 0.08 -0.04 1.87 1.95 2adcA17 LYS 428 HB3 0.11 -0.05 0.08 -0.04 1.79 1.89 2adcA17 LYS 428 HG2 0.08 -0.03 -0.10 -0.04 1.46 1.37 2adcA17 LYS 428 HG3 0.08 0.10 -0.16 -0.04 1.46 1.45 2adcA17 LYS 428 HD2 -0.00 -0.07 -0.09 -0.04 1.69 1.49 2adcA17 LYS 428 HD3 0.02 -0.07 -0.03 -0.04 1.68 1.55 2adcA17 LYS 428 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 2adcA17 LYS 428 HE3 0.01 0.10 -0.06 -0.04 2.99 3.00 2adcA17 ASP 429 H -0.17 0.36 0.40 -0.55 8.40 8.44 2adcA17 ASP 429 HA -0.72 0.19 0.58 -0.75 4.63 3.93 2adcA17 ASP 429 HB2 -0.21 0.04 0.18 -0.04 2.71 2.68 2adcA17 ASP 429 HB3 -0.16 0.04 0.22 -0.04 2.70 2.75 2adcA17 TYR 430 H -1.31 0.30 -0.03 -0.55 8.29 6.71 2adcA17 TYR 430 HA -0.10 0.20 0.67 -0.75 4.56 4.58 2adcA17 TYR 430 HB2 -0.23 0.06 0.09 -0.04 3.06 2.94 2adcA17 TYR 430 HB3 -0.26 0.00 -0.08 -0.04 2.98 2.60 2adcA17 TYR 430 HD2 -0.29 -0.06 -0.38 -0.04 7.15 6.38 2adcA17 TYR 430 HE2 -0.14 0.05 -0.07 -0.04 6.85 6.64 2adcA17 GLY 431 H -0.15 0.09 -0.12 -0.55 8.43 7.70 2adcA17 GLY 431 HA2 0.06 -0.01 0.40 -0.51 4.01 3.96 2adcA17 GLY 431 HA3 -0.01 0.06 0.25 -0.51 4.01 3.80 2adcA17 ASN 432 H 0.05 0.12 0.06 -0.55 8.53 8.21 2adcA17 ASN 432 HA 0.10 0.02 0.31 -0.75 4.76 4.43 2adcA17 ASN 432 HB2 0.05 0.06 0.10 -0.04 2.88 3.04 2adcA17 ASN 432 HB3 0.09 0.02 0.17 -0.04 2.79 3.03 2adcA17 ASN 432 HD21 0.02 0.03 0.05 -0.04 7.03 7.08 2adcA17 ASN 432 HD22 0.02 0.00 -0.00 -0.04 7.74 7.72 2adcA17 SER 433 H 0.14 0.49 0.22 -0.55 8.46 8.77 2adcA17 SER 433 HA 0.22 0.14 0.57 -0.75 4.49 4.67 2adcA17 SER 433 HB2 0.13 0.14 0.16 -0.04 3.95 4.34 2adcA17 SER 433 HB3 0.13 -0.03 0.06 -0.04 3.93 4.05 2adcA17 PRO 434 HA 0.52 0.19 0.54 -0.51 4.44 5.18 2adcA17 PRO 434 HB2 0.26 0.11 -0.05 -0.04 2.28 2.56 2adcA17 PRO 434 HB3 0.34 0.07 0.07 -0.04 2.02 2.46 2adcA17 PRO 434 HG2 0.02 -0.12 0.02 -0.04 2.03 1.91 2adcA17 PRO 434 HG3 0.00 0.06 -0.00 -0.04 2.03 2.05 2adcA17 PRO 434 HD2 0.21 0.30 0.07 -0.04 3.68 4.22 2adcA17 PRO 434 HD3 0.16 0.05 -0.23 -0.04 3.65 3.58 2adcA17 LEU 435 H 0.31 0.59 -0.73 -0.55 8.37 8.00 2adcA17 LEU 435 HA 0.05 0.07 0.11 -0.75 4.35 3.82 2adcA17 LEU 435 HB2 -0.06 0.13 0.21 -0.04 1.64 1.88 2adcA17 LEU 435 HB3 -0.14 0.01 0.09 -0.04 1.64 1.55 2adcA17 LEU 435 HG -0.58 -0.03 -0.25 -0.04 1.64 0.74 2adcA17 LEU 435 HD13 -0.47 -0.01 -0.10 -0.04 0.93 0.32 2adcA17 LEU 435 HD23 -0.20 0.01 -0.03 -0.04 0.89 0.62 2adcA17 HIS 436 H 0.19 -0.07 -0.74 -0.55 8.41 7.25 2adcA17 HIS 436 HA 0.08 -0.03 0.21 -0.75 4.63 4.13 2adcA17 HIS 436 HB2 0.06 0.01 0.15 -0.04 3.26 3.45 2adcA17 HIS 436 HB3 0.02 0.04 0.08 -0.04 3.20 3.30 2adcA17 HIS 436 HD2 0.02 0.00 -0.21 -0.04 6.97 6.74 2adcA17 HIS 436 HE1 0.03 -0.05 0.03 -0.04 7.75 7.72 2adcA17 ARG 437 H 0.07 -0.00 -0.10 -0.55 8.46 7.87 2adcA17 ARG 437 HA -0.07 0.21 0.93 -0.75 4.34 4.65 2adcA17 ARG 437 HB2 -0.13 0.09 -0.12 -0.04 1.90 1.70 2adcA17 ARG 437 HB3 -0.71 -0.03 -0.10 -0.04 1.80 0.93 2adcA17 ARG 437 HG2 -0.10 0.17 -0.08 -0.04 1.67 1.63 2adcA17 ARG 437 HG3 -0.16 -0.00 -0.05 -0.04 1.67 1.42 2adcA17 ARG 437 HD2 -0.30 -0.04 -0.03 -0.04 3.22 2.80 2adcA17 ARG 437 HD3 -0.22 -0.06 0.11 -0.04 3.22 3.01 2adcA17 PHE 438 H 0.12 0.09 0.09 -0.55 8.34 8.08 2adcA17 PHE 438 HA 0.03 0.13 0.50 -0.75 4.62 4.52 2adcA17 PHE 438 HB2 -0.05 0.02 -0.06 -0.04 3.15 3.02 2adcA17 PHE 438 HB3 -0.15 -0.03 -0.04 -0.04 3.06 2.80 2adcA17 PHE 438 HD2 -0.44 -0.06 -0.07 -0.04 7.28 6.68 2adcA17 PHE 438 HE2 -0.19 0.03 -0.10 -0.04 7.38 7.08 2adcA17 PHE 438 HZ -0.02 0.00 -0.04 -0.04 7.32 7.23 2adcA17 LYS 439 H 0.12 -0.03 -0.19 -0.55 8.42 7.77 2adcA17 LYS 439 HA 0.04 0.02 0.26 -0.75 4.32 3.89 2adcA17 LYS 439 HB2 0.11 0.03 -0.15 -0.04 1.87 1.81 2adcA17 LYS 439 HB3 0.09 0.02 0.02 -0.04 1.79 1.88 2adcA17 LYS 439 HG2 0.05 -0.00 -0.09 -0.04 1.46 1.38 2adcA17 LYS 439 HG3 0.13 -0.02 -0.37 -0.04 1.46 1.16 2adcA17 LYS 439 HD2 0.25 0.08 -0.11 -0.04 1.69 1.86 2adcA17 LYS 439 HD3 0.11 0.02 -0.11 -0.04 1.68 1.67 2adcA17 LYS 439 HE2 0.12 0.01 -0.03 -0.04 2.99 3.04 2adcA17 LYS 439 HE3 0.11 -0.03 -0.03 -0.04 2.99 2.99 2adcA17 LYS 440 H 0.12 0.09 0.17 -0.55 8.42 8.25 2adcA17 LYS 440 HA 0.07 0.07 0.55 -0.75 4.32 4.26 2adcA17 LYS 440 HB2 0.06 -0.04 0.11 -0.04 1.87 1.96 2adcA17 LYS 440 HB3 0.07 -0.04 0.14 -0.04 1.79 1.92 2adcA17 LYS 440 HG2 0.01 0.15 -0.18 -0.04 1.46 1.40 2adcA17 LYS 440 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 2adcA17 LYS 440 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 2adcA17 LYS 440 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.62 2adcA17 LYS 440 HE2 -0.00 0.06 -0.03 -0.04 2.99 2.97 2adcA17 LYS 440 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 2adcA17 PRO 441 HA 0.04 0.01 0.32 -0.51 4.44 4.31 2adcA17 PRO 441 HB2 -0.05 0.03 0.04 -0.04 2.28 2.26 2adcA17 PRO 441 HB3 -0.04 -0.05 0.03 -0.04 2.02 1.91 2adcA17 PRO 441 HG2 0.02 -0.04 0.05 -0.04 2.03 2.02 2adcA17 PRO 441 HG3 0.07 0.04 0.00 -0.04 2.03 2.09 2adcA17 PRO 441 HD2 0.03 0.05 0.20 -0.04 3.68 3.92 2adcA17 PRO 441 HD3 0.07 0.31 0.27 -0.04 3.65 4.26 2adcA17 GLY 442 H -1.25 0.12 0.17 -0.55 8.43 6.92 2adcA17 GLY 442 HA2 -1.17 0.03 0.34 -0.51 4.01 2.70 2adcA17 GLY 442 HA3 -0.41 0.04 0.37 -0.51 4.01 3.49 2adcA17 SER 443 H -0.15 0.26 -0.15 -0.55 8.46 7.88 2adcA17 SER 443 HA 0.04 0.07 0.47 -0.75 4.49 4.31 2adcA17 SER 443 HB2 0.38 0.04 0.11 -0.04 3.95 4.45 2adcA17 SER 443 HB3 0.16 -0.13 0.12 -0.04 3.93 4.04 2adcA17 LYS 444 H 0.09 0.16 0.16 -0.55 8.42 8.27 2adcA17 LYS 444 HA 0.08 0.11 0.29 -0.75 4.32 4.05 2adcA17 LYS 444 HB2 0.05 0.03 0.12 -0.04 1.87 2.03 2adcA17 LYS 444 HB3 0.05 0.02 0.14 -0.04 1.79 1.96 2adcA17 LYS 444 HG2 0.04 0.02 0.04 -0.04 1.46 1.52 2adcA17 LYS 444 HG3 0.07 -0.06 0.09 -0.04 1.46 1.51 2adcA17 LYS 444 HD2 0.06 0.04 -0.39 -0.04 1.69 1.37 2adcA17 LYS 444 HD3 0.04 0.01 -0.09 -0.04 1.68 1.60 2adcA17 LYS 444 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 2adcA17 LYS 444 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 2adcA17 ASN 445 H 0.21 0.05 -0.50 -0.55 8.53 7.75 2adcA17 ASN 445 HA 0.09 0.08 0.43 -0.75 4.76 4.61 2adcA17 ASN 445 HB2 0.18 0.02 -0.01 -0.04 2.88 3.02 2adcA17 ASN 445 HB3 -0.05 0.03 -0.02 -0.04 2.79 2.72 2adcA17 ASN 445 HD21 -0.11 0.13 0.01 -0.04 7.03 7.02 2adcA17 ASN 445 HD22 -0.04 -0.00 0.01 -0.04 7.74 7.66 2adcA17 PHE 446 H 0.53 0.48 -0.22 -0.55 8.34 8.58 2adcA17 PHE 446 HA 0.08 0.04 0.18 -0.75 4.62 4.17 2adcA17 PHE 446 HB2 0.03 0.19 0.02 -0.04 3.15 3.35 2adcA17 PHE 446 HB3 -0.03 -0.00 0.07 -0.04 3.06 3.05 2adcA17 PHE 446 HD2 0.04 0.05 0.03 -0.04 7.28 7.36 2adcA17 PHE 446 HE2 0.05 0.16 0.04 -0.04 7.38 7.59 2adcA17 PHE 446 HZ 0.03 0.03 -0.05 -0.04 7.32 7.29 2adcA17 GLN 447 H 0.13 0.23 -0.56 -0.55 8.47 7.72 2adcA17 GLN 447 HA 0.03 0.04 0.32 -0.75 4.36 3.99 2adcA17 GLN 447 HB2 0.02 -0.02 0.11 -0.04 2.15 2.21 2adcA17 GLN 447 HB3 0.05 -0.02 0.07 -0.04 2.02 2.07 2adcA17 GLN 447 HG2 0.04 -0.05 0.02 -0.04 2.40 2.36 2adcA17 GLN 447 HG3 0.07 0.17 -0.01 -0.04 2.39 2.58 2adcA17 GLN 447 HE21 0.06 0.36 0.06 -0.04 6.97 7.41 2adcA17 GLN 447 HE22 0.04 -0.09 -0.06 -0.04 7.69 7.54 2adcA17 ASN 448 H -0.05 0.14 -0.55 -0.55 8.53 7.52 2adcA17 ASN 448 HA -0.13 0.16 0.80 -0.75 4.76 4.84 2adcA17 ASN 448 HB2 0.06 -0.04 0.05 -0.04 2.88 2.92 2adcA17 ASN 448 HB3 0.00 -0.04 -0.06 -0.04 2.79 2.66 2adcA17 ASN 448 HD21 0.12 -0.07 -0.03 -0.04 7.03 7.01 2adcA17 ASN 448 HD22 0.16 0.00 -0.02 -0.04 7.74 7.85 2adcA17 ILE 449 H -0.34 0.25 0.02 -0.55 8.25 7.62 2adcA17 ILE 449 HA -1.24 -0.04 0.20 -0.75 4.18 2.34 2adcA17 ILE 449 HB -0.23 0.04 0.15 -0.04 1.89 1.81 2adcA17 ILE 449 HG12 -0.35 -0.04 0.17 -0.04 1.49 1.23 2adcA17 ILE 449 HG13 -0.34 -0.05 0.12 -0.04 1.21 0.89 2adcA17 ILE 449 HG23 -0.28 -0.01 -0.05 -0.04 0.93 0.54 2adcA17 ILE 449 HD13 -0.89 -0.01 0.09 -0.04 0.88 0.02 2adcA17 PHE 450 H -0.50 0.02 0.10 -0.55 8.34 7.40 2adcA17 PHE 450 HA 0.06 0.25 -0.16 -0.75 4.62 4.02 2adcA17 PHE 450 HB2 0.07 -0.08 -0.02 -0.04 3.15 3.09 2adcA17 PHE 450 HB3 0.24 0.05 -0.16 -0.04 3.06 3.14 2adcA17 PHE 450 HD2 -0.11 0.04 -0.03 -0.04 7.28 7.14 2adcA17 PHE 450 HE2 -0.02 0.02 -0.03 -0.04 7.38 7.31 2adcA17 PHE 450 HZ 0.05 -0.04 -0.10 -0.04 7.32 7.18 2adcA17 PRO 451 HA 0.17 0.15 0.68 -0.51 4.44 4.93 2adcA17 PRO 451 HB2 0.03 0.00 -0.03 -0.04 2.28 2.24 2adcA17 PRO 451 HB3 0.07 0.02 0.09 -0.04 2.02 2.15 2adcA17 PRO 451 HG2 0.12 0.09 0.01 -0.04 2.03 2.21 2adcA17 PRO 451 HG3 0.09 0.03 0.08 -0.04 2.03 2.19 2adcA17 PRO 451 HD2 0.29 0.03 -0.03 -0.04 3.68 3.93 2adcA17 PRO 451 HD3 0.12 0.24 0.13 -0.04 3.65 4.10 2adcA17 PRO 452 HA -1.60 -0.02 0.48 -0.51 4.44 2.79 2adcA17 PRO 452 HB2 -0.17 -0.05 0.05 -0.04 2.28 2.07 2adcA17 PRO 452 HB3 -0.38 0.00 0.11 -0.04 2.02 1.71 2adcA17 PRO 452 HG2 -0.11 -0.03 0.18 -0.04 2.03 2.03 2adcA17 PRO 452 HG3 -0.15 0.27 0.18 -0.04 2.03 2.29 2adcA17 PRO 452 HD2 -0.02 0.05 0.29 -0.04 3.68 3.96 2adcA17 PRO 452 HD3 0.26 0.28 0.27 -0.04 3.65 4.42 2adcA17 SER 453 H -0.77 0.19 0.29 -0.55 8.46 7.62 2adcA17 SER 453 HA -0.04 0.13 0.81 -0.75 4.49 4.63 2adcA17 SER 453 HB2 -0.00 0.21 -0.23 -0.04 3.95 3.89 2adcA17 SER 453 HB3 0.11 0.16 0.15 -0.04 3.93 4.31 2adcA17 ALA 454 H 0.04 0.20 0.15 -0.55 8.40 8.24 2adcA17 ALA 454 HA 0.10 0.13 0.46 -0.75 4.34 4.28 2adcA17 ALA 454 HB3 0.04 0.01 -0.10 -0.04 1.41 1.33 2adcA17 THR 455 H 0.10 0.04 -0.22 -0.55 8.28 7.66 2adcA17 THR 455 HA 0.04 0.05 1.00 -0.75 4.39 4.73 2adcA17 THR 455 HB 0.07 0.13 0.10 -0.04 4.32 4.58 2adcA17 THR 455 HG23 0.03 0.01 0.01 -0.04 1.22 1.22 2adcA17 LEU 456 H -0.02 0.73 0.47 -0.55 8.37 9.00 2adcA17 LEU 456 HA 0.01 0.15 0.94 -0.75 4.35 4.70 2adcA17 LEU 456 HB2 -0.24 -0.05 0.04 -0.04 1.64 1.34 2adcA17 LEU 456 HB3 -0.17 0.08 0.03 -0.04 1.64 1.54 2adcA17 LEU 456 HG 0.13 -0.02 -0.12 -0.04 1.64 1.59 2adcA17 LEU 456 HD13 -0.00 0.08 -0.19 -0.04 0.93 0.77 2adcA17 LEU 456 HD23 0.08 -0.04 -0.30 -0.04 0.89 0.59 2adcA17 HIS 457 H -0.12 0.79 0.11 -0.55 8.41 8.64 2adcA17 HIS 457 HA -0.22 0.14 0.92 -0.75 4.63 4.71 2adcA17 HIS 457 HB2 -0.09 -0.08 -0.11 -0.04 3.26 2.95 2adcA17 HIS 457 HB3 -0.10 0.12 -0.27 -0.04 3.20 2.91 2adcA17 HIS 457 HD2 -0.33 -0.03 -0.01 -0.04 6.97 6.55 2adcA17 HIS 457 HE1 -0.08 -0.04 -0.18 -0.04 7.75 7.42 2adcA17 LEU 458 H -0.78 0.76 0.36 -0.55 8.37 8.16 2adcA17 LEU 458 HA -0.35 0.26 0.95 -0.75 4.35 4.45 2adcA17 LEU 458 HB2 -0.29 -0.05 -0.02 -0.04 1.64 1.25 2adcA17 LEU 458 HB3 -0.15 0.10 0.05 -0.04 1.64 1.60 2adcA17 LEU 458 HG -0.39 -0.10 -0.36 -0.04 1.64 0.74 2adcA17 LEU 458 HD13 -0.49 0.01 -0.18 -0.04 0.93 0.22 2adcA17 LEU 458 HD23 -0.23 0.04 -0.25 -0.04 0.89 0.42 2adcA17 SER 459 H -0.18 0.65 0.41 -0.55 8.46 8.80 2adcA17 SER 459 HA -0.10 0.12 0.64 -0.75 4.49 4.39 2adcA17 SER 459 HB2 -0.10 0.04 -0.22 -0.04 3.95 3.62 2adcA17 SER 459 HB3 -0.03 0.07 -0.02 -0.04 3.93 3.91 2adcA17 ASN 460 H 0.02 0.09 0.07 -0.55 8.53 8.16 2adcA17 ASN 460 HA 0.06 -0.01 0.29 -0.75 4.76 4.35 2adcA17 ASN 460 HB2 0.06 -0.10 -0.18 -0.04 2.88 2.62 2adcA17 ASN 460 HB3 0.09 0.16 -0.17 -0.04 2.79 2.84 2adcA17 ASN 460 HD21 0.08 -0.08 0.06 -0.04 7.03 7.05 2adcA17 ASN 460 HD22 0.12 0.01 0.03 -0.04 7.74 7.86 2adcA17 ILE 461 H 0.05 0.17 -0.90 -0.55 8.25 7.01 2adcA17 ILE 461 HA 0.08 0.00 0.30 -0.75 4.18 3.81 2adcA17 ILE 461 HB 0.10 0.05 -0.03 -0.04 1.89 1.97 2adcA17 ILE 461 HG12 0.06 -0.03 -0.04 -0.04 1.49 1.44 2adcA17 ILE 461 HG13 0.02 0.07 -0.14 -0.04 1.21 1.12 2adcA17 ILE 461 HG23 0.17 -0.01 -0.13 -0.04 0.93 0.92 2adcA17 ILE 461 HD13 0.00 -0.01 -0.18 -0.04 0.88 0.65 2adcA17 PRO 462 HA 0.02 0.19 0.58 -0.51 4.44 4.72 2adcA17 PRO 462 HB2 -0.17 -0.08 0.04 -0.04 2.28 2.03 2adcA17 PRO 462 HB3 0.00 0.06 0.15 -0.04 2.02 2.19 2adcA17 PRO 462 HG2 -0.00 -0.07 0.00 -0.04 2.03 1.93 2adcA17 PRO 462 HG3 0.02 -0.01 -0.09 -0.04 2.03 1.92 2adcA17 PRO 462 HD2 0.07 0.01 0.10 -0.04 3.68 3.83 2adcA17 PRO 462 HD3 0.07 0.29 0.03 -0.04 3.65 4.01 2adcA17 PRO 463 HA -0.01 0.18 0.02 -0.51 4.44 4.12 2adcA17 PRO 463 HB2 -0.03 0.01 0.01 -0.04 2.28 2.22 2adcA17 PRO 463 HB3 -0.02 0.08 0.09 -0.04 2.02 2.13 2adcA17 PRO 463 HG2 -0.06 -0.02 0.05 -0.04 2.03 1.96 2adcA17 PRO 463 HG3 -0.03 0.05 0.07 -0.04 2.03 2.09 2adcA17 PRO 463 HD2 -0.11 0.06 0.19 -0.04 3.68 3.78 2adcA17 PRO 463 HD3 -0.01 0.22 0.24 -0.04 3.65 4.05 2adcA17 SER 464 H -0.05 0.09 -0.31 -0.55 8.46 7.65 2adcA17 SER 464 HA -0.02 0.09 0.50 -0.75 4.49 4.30 2adcA17 SER 464 HB2 -0.06 -0.01 0.04 -0.04 3.95 3.88 2adcA17 SER 464 HB3 -0.04 0.02 -0.06 -0.04 3.93 3.82 2adcA17 VAL 465 H 0.03 0.47 -0.30 -0.55 8.24 7.89 2adcA17 VAL 465 HA 0.05 -0.03 0.50 -0.75 4.13 3.89 2adcA17 VAL 465 HB 0.10 0.16 0.10 -0.04 2.12 2.43 2adcA17 VAL 465 HG13 0.07 -0.01 -0.09 -0.04 0.97 0.90 2adcA17 VAL 465 HG23 0.05 -0.02 -0.06 -0.04 0.95 0.88 2adcA17 SER 466 H 0.06 0.19 0.20 -0.55 8.46 8.36 2adcA17 SER 466 HA 0.20 0.21 0.47 -0.75 4.49 4.61 2adcA17 SER 466 HB2 0.07 -0.09 0.15 -0.04 3.95 4.04 2adcA17 SER 466 HB3 0.04 0.19 0.10 -0.04 3.93 4.23 2adcA17 GLU 467 H 0.25 0.21 0.14 -0.55 8.60 8.65 2adcA17 GLU 467 HA -0.48 0.12 0.47 -0.75 4.29 3.64 2adcA17 GLU 467 HB2 0.11 0.07 0.12 -0.04 2.09 2.35 2adcA17 GLU 467 HB3 -0.03 -0.02 0.12 -0.04 1.99 2.01 2adcA17 GLU 467 HG2 -0.51 0.00 -0.23 -0.04 2.34 1.57 2adcA17 GLU 467 HG3 -1.70 0.01 -0.01 -0.04 2.34 0.60 2adcA17 GLU 468 H -0.04 0.10 -0.11 -0.55 8.60 8.00 2adcA17 GLU 468 HA -0.10 0.10 0.32 -0.75 4.29 3.86 2adcA17 GLU 468 HB2 -0.03 0.00 0.08 -0.04 2.09 2.10 2adcA17 GLU 468 HB3 -0.02 0.00 0.00 -0.04 1.99 1.94 2adcA17 GLU 468 HG2 -0.03 0.03 -0.05 -0.04 2.34 2.26 2adcA17 GLU 468 HG3 -0.04 0.02 0.05 -0.04 2.34 2.33 2adcA17 ASP 469 H -0.03 0.06 -0.68 -0.55 8.40 7.21 2adcA17 ASP 469 HA -0.02 0.13 0.61 -0.75 4.63 4.59 2adcA17 ASP 469 HB2 0.01 -0.09 0.08 -0.04 2.71 2.67 2adcA17 ASP 469 HB3 0.02 0.11 0.06 -0.04 2.70 2.84 2adcA17 LEU 470 H -0.05 0.56 -0.00 -0.55 8.37 8.33 2adcA17 LEU 470 HA 0.06 0.03 0.29 -0.75 4.35 3.97 2adcA17 LEU 470 HB2 -0.31 0.04 0.12 -0.04 1.64 1.45 2adcA17 LEU 470 HB3 -0.10 -0.02 -0.04 -0.04 1.64 1.43 2adcA17 LEU 470 HG 0.00 0.16 -0.07 -0.04 1.64 1.69 2adcA17 LEU 470 HD13 -0.17 -0.00 -0.12 -0.04 0.93 0.60 2adcA17 LEU 470 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.85 2adcA17 LYS 471 H -0.19 0.57 -0.29 -0.55 8.42 7.96 2adcA17 LYS 471 HA -0.06 0.02 0.40 -0.75 4.32 3.93 2adcA17 LYS 471 HB2 -0.14 0.06 0.00 -0.04 1.87 1.75 2adcA17 LYS 471 HB3 -0.09 -0.02 0.01 -0.04 1.79 1.64 2adcA17 LYS 471 HG2 -0.27 -0.01 -0.03 -0.04 1.46 1.10 2adcA17 LYS 471 HG3 -0.54 0.10 -0.00 -0.04 1.46 0.98 2adcA17 LYS 471 HD2 -0.14 0.03 -0.09 -0.04 1.69 1.46 2adcA17 LYS 471 HD3 -0.36 -0.05 -0.11 -0.04 1.68 1.13 2adcA17 LYS 471 HE2 -0.25 -0.02 -0.32 -0.04 2.99 2.36 2adcA17 LYS 471 HE3 -0.13 0.03 -0.10 -0.04 2.99 2.76 2adcA17 VAL 472 H -0.04 0.39 -0.39 -0.55 8.24 7.65 2adcA17 VAL 472 HA -0.02 0.03 0.51 -0.75 4.13 3.90 2adcA17 VAL 472 HB -0.03 0.12 0.17 -0.04 2.12 2.33 2adcA17 VAL 472 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 2adcA17 VAL 472 HG23 -0.03 -0.01 0.03 -0.04 0.95 0.90 2adcA17 LEU 473 H -0.01 0.58 -0.04 -0.55 8.37 8.36 2adcA17 LEU 473 HA -0.12 0.04 0.37 -0.75 4.35 3.88 2adcA17 LEU 473 HB2 -0.04 0.03 -0.05 -0.04 1.64 1.53 2adcA17 LEU 473 HB3 0.08 0.09 0.11 -0.04 1.64 1.88 2adcA17 LEU 473 HG -0.34 0.02 -0.13 -0.04 1.64 1.14 2adcA17 LEU 473 HD13 -0.39 -0.01 -0.06 -0.04 0.93 0.43 2adcA17 LEU 473 HD23 -0.06 -0.00 -0.09 -0.04 0.89 0.70 2adcA17 PHE 474 H 0.23 0.50 -0.15 -0.55 8.34 8.37 2adcA17 PHE 474 HA -0.07 0.07 0.45 -0.75 4.62 4.32 2adcA17 PHE 474 HB2 -0.06 0.11 0.10 -0.04 3.15 3.26 2adcA17 PHE 474 HB3 -0.04 -0.09 -0.05 -0.04 3.06 2.84 2adcA17 PHE 474 HD2 -0.07 0.08 -0.02 -0.04 7.28 7.23 2adcA17 PHE 474 HE2 -0.11 0.01 -0.14 -0.04 7.38 7.10 2adcA17 PHE 474 HZ -0.15 0.01 -0.15 -0.04 7.32 7.00 2adcA17 SER 475 H 0.07 0.52 -0.18 -0.55 8.46 8.32 2adcA17 SER 475 HA 0.03 -0.23 0.42 -0.75 4.49 3.95 2adcA17 SER 475 HB2 0.01 0.09 0.18 -0.04 3.95 4.20 2adcA17 SER 475 HB3 -0.00 0.08 0.16 -0.04 3.93 4.12 2adcA17 SER 476 H -0.04 0.60 -0.40 -0.55 8.46 8.07 2adcA17 SER 476 HA -0.03 -0.01 0.26 -0.75 4.49 3.95 2adcA17 SER 476 HB2 -0.07 0.10 0.12 -0.04 3.95 4.06 2adcA17 SER 476 HB3 -0.10 0.12 0.04 -0.04 3.93 3.94 2adcA17 ASN 477 H -0.05 0.36 -0.50 -0.55 8.53 7.79 2adcA17 ASN 477 HA -0.04 0.07 0.41 -0.75 4.76 4.44 2adcA17 ASN 477 HB2 -0.08 0.06 0.06 -0.04 2.88 2.87 2adcA17 ASN 477 HB3 -0.02 -0.09 0.05 -0.04 2.79 2.69 2adcA17 ASN 477 HD21 0.00 -0.11 -0.10 -0.04 7.03 6.78 2adcA17 ASN 477 HD22 0.00 -0.02 0.01 -0.04 7.74 7.69 2adcA17 GLY 478 H -0.01 0.47 -0.27 -0.55 8.43 8.07 2adcA17 GLY 478 HA2 -0.00 0.06 0.41 -0.51 4.01 3.97 2adcA17 GLY 478 HA3 0.00 -0.04 0.28 -0.51 4.01 3.75 2adcA17 GLY 479 H 0.01 -0.01 0.06 -0.55 8.43 7.95 2adcA17 GLY 479 HA2 0.01 -0.07 0.40 -0.51 4.01 3.85 2adcA17 GLY 479 HA3 0.00 0.23 0.65 -0.51 4.01 4.38 2adcA17 VAL 480 H 0.03 0.10 0.09 -0.55 8.24 7.91 2adcA17 VAL 480 HA 0.02 0.30 0.71 -0.75 4.13 4.41 2adcA17 VAL 480 HB 0.03 -0.22 0.18 -0.04 2.12 2.07 2adcA17 VAL 480 HG13 0.02 0.04 0.09 -0.04 0.97 1.08 2adcA17 VAL 480 HG23 0.02 0.04 -0.22 -0.04 0.95 0.75 2adcA17 VAL 481 H 0.02 0.15 -0.03 -0.55 8.24 7.84 2adcA17 VAL 481 HA 0.03 0.08 0.68 -0.75 4.13 4.17 2adcA17 VAL 481 HB 0.00 0.02 0.14 -0.04 2.12 2.24 2adcA17 VAL 481 HG13 -0.01 0.02 -0.04 -0.04 0.97 0.90 2adcA17 VAL 481 HG23 0.05 0.01 0.05 -0.04 0.95 1.01 2adcA17 LYS 482 H 0.02 0.25 0.39 -0.55 8.42 8.53 2adcA17 LYS 482 HA 0.02 0.06 0.51 -0.75 4.32 4.15 2adcA17 LYS 482 HB2 0.02 -0.06 -0.25 -0.04 1.87 1.53 2adcA17 LYS 482 HB3 0.02 -0.03 -0.21 -0.04 1.79 1.53 2adcA17 LYS 482 HG2 0.02 0.01 -0.02 -0.04 1.46 1.43 2adcA17 LYS 482 HG3 0.02 -0.03 -0.20 -0.04 1.46 1.21 2adcA17 LYS 482 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 2adcA17 LYS 482 HD3 0.02 0.04 -0.13 -0.04 1.68 1.57 2adcA17 LYS 482 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.87 2adcA17 LYS 482 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2adcA17 GLY 483 H 0.02 0.44 0.17 -0.55 8.43 8.52 2adcA17 GLY 483 HA2 0.06 0.21 0.70 -0.51 4.01 4.46 2adcA17 GLY 483 HA3 0.03 -0.01 0.13 -0.51 4.01 3.65 2adcA17 PHE 484 H 0.06 0.27 0.16 -0.55 8.34 8.28 2adcA17 PHE 484 HA -0.12 0.14 0.56 -0.75 4.62 4.44 2adcA17 PHE 484 HB2 -0.13 0.15 -0.16 -0.04 3.15 2.97 2adcA17 PHE 484 HB3 -0.07 -0.02 -0.20 -0.04 3.06 2.73 2adcA17 PHE 484 HD2 -0.17 0.02 -0.02 -0.04 7.28 7.06 2adcA17 PHE 484 HE2 -0.31 -0.01 -0.06 -0.04 7.38 6.96 2adcA17 PHE 484 HZ -1.89 0.04 -0.08 -0.04 7.32 5.35 2adcA17 LYS 485 H -1.16 0.61 0.23 -0.55 8.42 7.55 2adcA17 LYS 485 HA -0.50 0.03 0.19 -0.75 4.32 3.29 2adcA17 LYS 485 HB2 -0.08 0.11 0.12 -0.04 1.87 1.98 2adcA17 LYS 485 HB3 -0.11 0.11 0.27 -0.04 1.79 2.02 2adcA17 LYS 485 HG2 -0.06 -0.13 0.01 -0.04 1.46 1.24 2adcA17 LYS 485 HG3 0.17 0.07 -0.18 -0.04 1.46 1.48 2adcA17 LYS 485 HD2 -0.01 -0.13 -0.05 -0.04 1.69 1.46 2adcA17 LYS 485 HD3 0.11 0.04 -0.07 -0.04 1.68 1.72 2adcA17 LYS 485 HE2 -0.12 0.04 -0.02 -0.04 2.99 2.85 2adcA17 LYS 485 HE3 -0.04 0.03 0.03 -0.04 2.99 2.97 2adcA17 PHE 486 H -0.08 0.11 0.13 -0.55 8.34 7.94 2adcA17 PHE 486 HA -0.09 0.19 0.86 -0.75 4.62 4.83 2adcA17 PHE 486 HB2 0.13 -0.07 0.11 -0.04 3.15 3.27 2adcA17 PHE 486 HB3 0.09 0.08 -0.13 -0.04 3.06 3.05 2adcA17 PHE 486 HD2 0.18 0.10 0.06 -0.04 7.28 7.58 2adcA17 PHE 486 HE2 0.08 -0.07 -0.02 -0.04 7.38 7.33 2adcA17 PHE 486 HZ 0.08 0.23 -0.08 -0.04 7.32 7.51 2adcA17 PHE 487 H 0.45 0.71 0.18 -0.55 8.34 9.12 2adcA17 PHE 487 HA 0.02 0.06 0.77 -0.75 4.62 4.72 2adcA17 PHE 487 HB2 0.06 0.08 0.02 -0.04 3.15 3.26 2adcA17 PHE 487 HB3 0.04 -0.01 0.02 -0.04 3.06 3.07 2adcA17 PHE 487 HD2 -0.01 -0.01 -0.35 -0.04 7.28 6.87 2adcA17 PHE 487 HE2 -0.01 0.00 -0.12 -0.04 7.38 7.22 2adcA17 PHE 487 HZ 0.03 0.00 -0.11 -0.04 7.32 7.21 2adcA17 GLN 488 H 0.01 0.19 0.05 -0.55 8.47 8.17 2adcA17 GLN 488 HA 0.02 0.15 0.41 -0.75 4.36 4.19 2adcA17 GLN 488 HB2 -0.01 0.02 0.12 -0.04 2.15 2.25 2adcA17 GLN 488 HB3 0.01 -0.00 0.03 -0.04 2.02 2.02 2adcA17 GLN 488 HG2 -0.03 0.01 0.01 -0.04 2.40 2.35 2adcA17 GLN 488 HG3 -0.04 -0.02 -0.15 -0.04 2.39 2.14 2adcA17 GLN 488 HE21 -0.01 0.04 -0.04 -0.04 6.97 6.91 2adcA17 GLN 488 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 2adcA17 LYS 489 H 0.07 0.05 -0.63 -0.55 8.42 7.35 2adcA17 LYS 489 HA 0.02 0.21 0.67 -0.75 4.32 4.47 2adcA17 LYS 489 HB2 0.01 -0.04 0.08 -0.04 1.87 1.88 2adcA17 LYS 489 HB3 -0.02 0.04 -0.14 -0.04 1.79 1.63 2adcA17 LYS 489 HG2 -0.08 -0.08 -0.09 -0.04 1.46 1.17 2adcA17 LYS 489 HG3 0.05 0.01 -0.27 -0.04 1.46 1.20 2adcA17 LYS 489 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 2adcA17 LYS 489 HD3 -0.06 0.02 -0.05 -0.04 1.68 1.54 2adcA17 LYS 489 HE2 -0.06 0.03 -0.04 -0.04 2.99 2.88 2adcA17 LYS 489 HE3 -0.20 -0.01 -0.05 -0.04 2.99 2.68 2adcA17 ASP 490 H 0.04 0.15 0.07 -0.55 8.40 8.10 2adcA17 ASP 490 HA 0.05 0.04 0.39 -0.75 4.63 4.35 2adcA17 ASP 490 HB2 0.13 0.01 0.00 -0.04 2.71 2.80 2adcA17 ASP 490 HB3 0.08 0.04 0.04 -0.04 2.70 2.82 2adcA17 ARG 491 H 0.10 0.25 0.33 -0.55 8.46 8.59 2adcA17 ARG 491 HA 0.04 0.19 0.82 -0.75 4.34 4.64 2adcA17 ARG 491 HB2 0.06 -0.14 0.18 -0.04 1.90 1.97 2adcA17 ARG 491 HB3 0.05 0.05 0.06 -0.04 1.80 1.92 2adcA17 ARG 491 HG2 0.04 0.11 -0.06 -0.04 1.67 1.72 2adcA17 ARG 491 HG3 0.05 -0.11 -0.40 -0.04 1.67 1.18 2adcA17 ARG 491 HD2 0.05 -0.04 -0.01 -0.04 3.22 3.18 2adcA17 ARG 491 HD3 0.04 0.02 -0.01 -0.04 3.22 3.24 2adcA17 LYS 492 H 0.06 -0.04 0.25 -0.55 8.42 8.14 2adcA17 LYS 492 HA 0.06 0.22 0.77 -0.75 4.32 4.62 2adcA17 LYS 492 HB2 0.05 -0.21 -0.03 -0.04 1.87 1.64 2adcA17 LYS 492 HB3 0.06 0.19 0.07 -0.04 1.79 2.07 2adcA17 LYS 492 HG2 0.03 0.12 -0.16 -0.04 1.46 1.41 2adcA17 LYS 492 HG3 0.04 -0.15 -0.38 -0.04 1.46 0.92 2adcA17 LYS 492 HD2 0.05 -0.09 -0.11 -0.04 1.69 1.50 2adcA17 LYS 492 HD3 0.04 0.23 -0.08 -0.04 1.68 1.83 2adcA17 LYS 492 HE2 0.04 -0.06 -0.04 -0.04 2.99 2.88 2adcA17 LYS 492 HE3 0.04 0.03 -0.02 -0.04 2.99 3.00 2adcA17 MET 493 H 0.08 -0.04 0.23 -0.55 8.47 8.20 2adcA17 MET 493 HA -0.14 0.20 0.46 -0.75 4.52 4.29 2adcA17 MET 493 HB2 -0.37 -0.04 0.10 -0.04 2.15 1.80 2adcA17 MET 493 HB3 -0.47 0.14 0.26 -0.04 2.03 1.92 2adcA17 MET 493 HG2 0.05 0.07 0.07 -0.04 2.63 2.78 2adcA17 MET 493 HG3 -0.01 -0.04 0.14 -0.04 2.56 2.61 2adcA17 MET 493 HE3 0.10 0.03 0.04 -0.04 2.10 2.23 2adcA17 ALA 494 H -0.48 0.60 0.46 -0.55 8.40 8.43 2adcA17 ALA 494 HA -0.27 0.09 0.52 -0.75 4.34 3.92 2adcA17 ALA 494 HB3 -0.38 0.03 0.05 -0.04 1.41 1.06 2adcA17 LEU 495 H -0.45 0.71 0.39 -0.55 8.37 8.47 2adcA17 LEU 495 HA -0.27 0.20 0.79 -0.75 4.35 4.31 2adcA17 LEU 495 HB2 -0.15 -0.12 -0.05 -0.04 1.64 1.28 2adcA17 LEU 495 HB3 -0.09 0.08 -0.02 -0.04 1.64 1.57 2adcA17 LEU 495 HG 0.18 -0.01 -0.13 -0.04 1.64 1.64 2adcA17 LEU 495 HD13 0.07 -0.01 -0.33 -0.04 0.93 0.62 2adcA17 LEU 495 HD23 0.03 0.05 -0.03 -0.04 0.89 0.91 2adcA17 ILE 496 H -0.21 0.70 0.12 -0.55 8.25 8.31 2adcA17 ILE 496 HA -0.05 0.14 0.69 -0.75 4.18 4.21 2adcA17 ILE 496 HB -0.62 -0.04 -0.06 -0.04 1.89 1.12 2adcA17 ILE 496 HG12 -0.12 0.02 -0.22 -0.04 1.49 1.13 2adcA17 ILE 496 HG13 -0.88 0.02 -0.13 -0.04 1.21 0.18 2adcA17 ILE 496 HG23 -0.32 0.02 -0.18 -0.04 0.93 0.40 2adcA17 ILE 496 HD13 -0.09 0.02 -0.01 -0.04 0.88 0.76 2adcA17 GLN 497 H -0.02 0.60 -0.14 -0.55 8.47 8.37 2adcA17 GLN 497 HA -0.00 0.14 0.97 -0.75 4.36 4.71 2adcA17 GLN 497 HB2 0.00 -0.04 -0.03 -0.04 2.15 2.04 2adcA17 GLN 497 HB3 0.01 -0.12 0.02 -0.04 2.02 1.89 2adcA17 GLN 497 HG2 0.02 0.15 -0.09 -0.04 2.40 2.45 2adcA17 GLN 497 HG3 0.02 0.01 0.04 -0.04 2.39 2.42 2adcA17 GLN 497 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.94 2adcA17 GLN 497 HE22 0.02 0.03 -0.02 -0.04 7.69 7.68 2adcA17 MET 498 H 0.03 0.68 0.35 -0.55 8.47 8.99 2adcA17 MET 498 HA 0.03 0.04 1.01 -0.75 4.52 4.85 2adcA17 MET 498 HB2 0.07 0.13 0.09 -0.04 2.15 2.40 2adcA17 MET 498 HB3 0.06 -0.12 0.05 -0.04 2.03 1.98 2adcA17 MET 498 HG2 0.06 0.02 -0.26 -0.04 2.63 2.41 2adcA17 MET 498 HG3 0.06 0.00 -0.32 -0.04 2.56 2.27 2adcA17 MET 498 HE3 0.10 -0.00 -0.21 -0.04 2.10 1.96 2adcA17 GLY 499 H 0.03 0.50 0.31 -0.55 8.43 8.73 2adcA17 GLY 499 HA2 0.02 0.10 0.46 -0.51 4.01 4.08 2adcA17 GLY 499 HA3 0.02 0.05 0.39 -0.51 4.01 3.96 2adcA17 SER 500 H 0.04 0.12 -0.11 -0.55 8.46 7.96 2adcA17 SER 500 HA 0.02 0.20 0.63 -0.75 4.49 4.58 2adcA17 SER 500 HB2 0.01 -0.03 0.14 -0.04 3.95 4.03 2adcA17 SER 500 HB3 0.02 0.20 -0.12 -0.04 3.93 3.98 2adcA17 VAL 501 H 0.02 0.24 0.14 -0.55 8.24 8.09 2adcA17 VAL 501 HA 0.07 0.17 0.30 -0.75 4.13 3.91 2adcA17 VAL 501 HB -0.01 0.01 0.10 -0.04 2.12 2.19 2adcA17 VAL 501 HG13 0.01 0.04 -0.18 -0.04 0.97 0.80 2adcA17 VAL 501 HG23 0.00 0.00 -0.00 -0.04 0.95 0.92 2adcA17 GLU 502 H 0.01 0.10 -0.04 -0.55 8.60 8.11 2adcA17 GLU 502 HA -0.01 0.15 0.41 -0.75 4.29 4.09 2adcA17 GLU 502 HB2 -0.02 0.11 0.08 -0.04 2.09 2.23 2adcA17 GLU 502 HB3 -0.03 0.07 0.11 -0.04 1.99 2.09 2adcA17 GLU 502 HG2 0.00 -0.15 0.04 -0.04 2.34 2.19 2adcA17 GLU 502 HG3 0.01 0.04 -0.11 -0.04 2.34 2.23 2adcA17 GLU 503 H 0.03 0.01 -0.34 -0.55 8.60 7.76 2adcA17 GLU 503 HA 0.03 0.14 0.40 -0.75 4.29 4.11 2adcA17 GLU 503 HB2 0.03 0.02 0.03 -0.04 2.09 2.13 2adcA17 GLU 503 HB3 0.05 0.01 0.09 -0.04 1.99 2.10 2adcA17 GLU 503 HG2 0.04 -0.12 -0.03 -0.04 2.34 2.19 2adcA17 GLU 503 HG3 0.06 0.08 -0.16 -0.04 2.34 2.27 2adcA17 ALA 504 H 0.09 0.40 -0.12 -0.55 8.40 8.24 2adcA17 ALA 504 HA 0.15 -0.01 0.36 -0.75 4.34 4.08 2adcA17 ALA 504 HB3 0.20 0.06 0.12 -0.04 1.41 1.74 2adcA17 VAL 505 H 0.20 0.70 -0.02 -0.55 8.24 8.57 2adcA17 VAL 505 HA 0.36 0.01 0.43 -0.75 4.13 4.18 2adcA17 VAL 505 HB 0.09 0.07 0.19 -0.04 2.12 2.43 2adcA17 VAL 505 HG13 0.13 -0.02 -0.12 -0.04 0.97 0.92 2adcA17 VAL 505 HG23 0.31 0.01 0.00 -0.04 0.95 1.23 2adcA17 GLN 506 H 0.06 0.57 -0.11 -0.55 8.47 8.44 2adcA17 GLN 506 HA 0.03 -0.01 0.44 -0.75 4.36 4.06 2adcA17 GLN 506 HB2 0.01 0.11 0.15 -0.04 2.15 2.38 2adcA17 GLN 506 HB3 0.01 -0.01 0.09 -0.04 2.02 2.06 2adcA17 GLN 506 HG2 0.04 -0.09 0.00 -0.04 2.40 2.31 2adcA17 GLN 506 HG3 0.03 0.11 0.12 -0.04 2.39 2.61 2adcA17 GLN 506 HE21 0.06 -0.10 -0.03 -0.04 6.97 6.86 2adcA17 GLN 506 HE22 0.04 0.03 -0.03 -0.04 7.69 7.70 2adcA17 ALA 507 H 0.01 0.45 -0.26 -0.55 8.40 8.06 2adcA17 ALA 507 HA -0.20 0.03 0.52 -0.75 4.34 3.94 2adcA17 ALA 507 HB3 -0.10 0.02 0.10 -0.04 1.41 1.39 2adcA17 LEU 508 H -0.07 0.58 -0.11 -0.55 8.37 8.22 2adcA17 LEU 508 HA -0.15 -0.03 0.52 -0.75 4.35 3.93 2adcA17 LEU 508 HB2 -0.48 -0.01 -0.01 -0.04 1.64 1.10 2adcA17 LEU 508 HB3 -0.24 0.13 0.17 -0.04 1.64 1.67 2adcA17 LEU 508 HG -0.17 0.06 0.05 -0.04 1.64 1.54 2adcA17 LEU 508 HD13 -0.72 -0.04 -0.00 -0.04 0.93 0.13 2adcA17 LEU 508 HD23 -0.06 -0.01 -0.25 -0.04 0.89 0.53 2adcA17 ILE 509 H -0.04 0.54 -0.08 -0.55 8.25 8.13 2adcA17 ILE 509 HA -0.03 -0.01 0.28 -0.75 4.18 3.67 2adcA17 ILE 509 HB 0.02 0.07 0.15 -0.04 1.89 2.09 2adcA17 ILE 509 HG12 0.05 -0.04 0.03 -0.04 1.49 1.49 2adcA17 ILE 509 HG13 0.05 0.07 0.04 -0.04 1.21 1.33 2adcA17 ILE 509 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.81 2adcA17 ILE 509 HD13 0.13 -0.05 -0.10 -0.04 0.88 0.82 2adcA17 ASP 510 H -0.08 0.42 -0.34 -0.55 8.40 7.86 2adcA17 ASP 510 HA -0.04 0.03 0.59 -0.75 4.63 4.46 2adcA17 ASP 510 HB2 -0.08 0.05 0.08 -0.04 2.71 2.72 2adcA17 ASP 510 HB3 -0.17 0.02 0.14 -0.04 2.70 2.64 2adcA17 LEU 511 H -0.19 0.65 0.05 -0.55 8.37 8.34 2adcA17 LEU 511 HA -0.08 0.07 0.29 -0.75 4.35 3.87 2adcA17 LEU 511 HB2 -0.42 0.14 0.04 -0.04 1.64 1.36 2adcA17 LEU 511 HB3 -0.28 -0.09 -0.02 -0.04 1.64 1.21 2adcA17 LEU 511 HG -0.40 0.01 -0.03 -0.04 1.64 1.18 2adcA17 LEU 511 HD13 -1.24 0.02 -0.22 -0.04 0.93 -0.55 2adcA17 LEU 511 HD23 -0.37 0.02 -0.15 -0.04 0.89 0.35 2adcA17 HIS 512 H -0.00 0.62 0.09 -0.55 8.41 8.57 2adcA17 HIS 512 HA -0.07 -0.14 0.30 -0.75 4.63 3.96 2adcA17 HIS 512 HB2 -0.15 0.17 0.21 -0.04 3.26 3.45 2adcA17 HIS 512 HB3 -0.12 0.01 0.03 -0.04 3.20 3.08 2adcA17 HIS 512 HD2 -0.21 0.05 0.03 -0.04 6.97 6.80 2adcA17 HIS 512 HE1 -0.08 0.02 0.00 -0.04 7.75 7.65 2adcA17 ASN 513 H 0.05 0.17 -0.32 -0.55 8.53 7.88 2adcA17 ASN 513 HA 0.00 0.22 0.66 -0.75 4.76 4.88 2adcA17 ASN 513 HB2 -0.10 -0.03 -0.06 -0.04 2.88 2.64 2adcA17 ASN 513 HB3 -0.02 0.04 -0.02 -0.04 2.79 2.74 2adcA17 ASN 513 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.95 2adcA17 ASN 513 HD22 -0.02 -0.03 -0.00 -0.04 7.74 7.65 2adcA17 HIS 514 H 0.13 0.43 -0.40 -0.55 8.41 8.02 2adcA17 HIS 514 HA 0.00 0.01 0.47 -0.75 4.63 4.36 2adcA17 HIS 514 HB2 -0.04 0.04 0.12 -0.04 3.26 3.34 2adcA17 HIS 514 HB3 -0.00 0.03 0.13 -0.04 3.20 3.31 2adcA17 HIS 514 HD2 0.02 -0.06 -0.21 -0.04 6.97 6.67 2adcA17 HIS 514 HE1 -0.01 -0.01 -0.06 -0.04 7.75 7.62 2adcA17 ASP 515 H -0.35 0.17 0.18 -0.55 8.40 7.86 2adcA17 ASP 515 HA 0.01 0.12 0.96 -0.75 4.63 4.97 2adcA17 ASP 515 HB2 0.04 0.03 -0.03 -0.04 2.71 2.71 2adcA17 ASP 515 HB3 0.03 0.13 -0.09 -0.04 2.70 2.73 2adcA17 LEU 516 H -0.02 0.51 0.39 -0.55 8.37 8.70 2adcA17 LEU 516 HA -0.06 0.08 0.72 -0.75 4.35 4.34 2adcA17 LEU 516 HB2 0.03 0.07 0.06 -0.04 1.64 1.76 2adcA17 LEU 516 HB3 0.01 -0.06 0.09 -0.04 1.64 1.63 2adcA17 LEU 516 HG 0.10 0.00 -0.06 -0.04 1.64 1.63 2adcA17 LEU 516 HD13 0.13 0.00 -0.13 -0.04 0.93 0.90 2adcA17 LEU 516 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.83 2adcA17 GLY 517 H 0.00 0.49 0.19 -0.55 8.43 8.56 2adcA17 GLY 517 HA2 0.01 0.12 0.33 -0.51 4.01 3.95 2adcA17 GLY 517 HA3 0.07 0.01 0.39 -0.51 4.01 3.97 2adcA17 GLU 518 H -0.03 0.19 0.12 -0.55 8.60 8.33 2adcA17 GLU 518 HA 0.01 0.12 0.22 -0.75 4.29 3.88 2adcA17 GLU 518 HB2 -0.06 -0.02 0.08 -0.04 2.09 2.05 2adcA17 GLU 518 HB3 -0.02 0.06 0.08 -0.04 1.99 2.06 2adcA17 GLU 518 HG2 -0.00 0.05 0.04 -0.04 2.34 2.38 2adcA17 GLU 518 HG3 -0.01 -0.04 0.09 -0.04 2.34 2.34 2adcA17 ASN 519 H -0.30 -0.03 -0.38 -0.55 8.53 7.27 2adcA17 ASN 519 HA -0.27 0.21 0.52 -0.75 4.76 4.47 2adcA17 ASN 519 HB2 -0.19 0.03 0.16 -0.04 2.88 2.84 2adcA17 ASN 519 HB3 -0.16 0.03 -0.09 -0.04 2.79 2.52 2adcA17 ASN 519 HD21 -0.28 -0.09 -0.10 -0.04 7.03 6.52 2adcA17 ASN 519 HD22 -0.42 0.01 -0.06 -0.04 7.74 7.23 2adcA17 HIS 520 H -0.39 0.35 -0.29 -0.55 8.41 7.54 2adcA17 HIS 520 HA -0.23 0.24 0.82 -0.75 4.63 4.71 2adcA17 HIS 520 HB2 -0.11 -0.11 0.03 -0.04 3.26 3.03 2adcA17 HIS 520 HB3 -0.07 0.03 0.03 -0.04 3.20 3.15 2adcA17 HIS 520 HD2 -0.08 0.16 -0.01 -0.04 6.97 7.00 2adcA17 HIS 520 HE1 -0.03 0.00 -0.04 -0.04 7.75 7.63 2adcA17 HIS 521 H -0.15 0.37 0.08 -0.55 8.41 8.16 2adcA17 HIS 521 HA 0.05 0.03 0.86 -0.75 4.63 4.80 2adcA17 HIS 521 HB2 0.03 0.20 -0.00 -0.04 3.26 3.45 2adcA17 HIS 521 HB3 -0.00 -0.07 -0.03 -0.04 3.20 3.06 2adcA17 HIS 521 HD2 -0.02 0.04 -0.21 -0.04 6.97 6.74 2adcA17 HIS 521 HE1 -0.01 -0.01 -0.09 -0.04 7.75 7.59 2adcA17 LEU 522 H 0.18 0.55 0.21 -0.55 8.37 8.76 2adcA17 LEU 522 HA 0.09 0.05 0.71 -0.75 4.35 4.45 2adcA17 LEU 522 HB2 0.13 0.11 0.12 -0.04 1.64 1.96 2adcA17 LEU 522 HB3 0.04 -0.05 -0.10 -0.04 1.64 1.50 2adcA17 LEU 522 HG 0.07 -0.00 -0.03 -0.04 1.64 1.64 2adcA17 LEU 522 HD13 0.07 -0.01 0.00 -0.04 0.93 0.95 2adcA17 LEU 522 HD23 0.17 -0.01 -0.13 -0.04 0.89 0.89 2adcA17 ARG 523 H -0.01 0.44 0.38 -0.55 8.46 8.71 2adcA17 ARG 523 HA -0.05 0.26 0.22 -0.75 4.34 4.02 2adcA17 ARG 523 HB2 -0.05 -0.13 0.05 -0.04 1.90 1.72 2adcA17 ARG 523 HB3 -0.18 -0.03 -0.02 -0.04 1.80 1.53 2adcA17 ARG 523 HG2 0.10 -0.05 0.00 -0.04 1.67 1.68 2adcA17 ARG 523 HG3 0.18 0.15 0.17 -0.04 1.67 2.14 2adcA17 ARG 523 HD2 0.04 -0.12 -0.25 -0.04 3.22 2.86 2adcA17 ARG 523 HD3 0.03 -0.06 -0.07 -0.04 3.22 3.08 2adcA17 VAL 524 H -1.28 0.24 0.07 -0.55 8.24 6.72 2adcA17 VAL 524 HA -0.26 0.12 0.91 -0.75 4.13 4.14 2adcA17 VAL 524 HB -0.23 -0.03 0.13 -0.04 2.12 1.95 2adcA17 VAL 524 HG13 -0.01 0.00 -0.20 -0.04 0.97 0.72 2adcA17 VAL 524 HG23 0.01 0.02 -0.37 -0.04 0.95 0.57 2adcA17 SER 525 H -0.32 0.67 0.32 -0.55 8.46 8.58 2adcA17 SER 525 HA -0.79 0.09 0.79 -0.75 4.49 3.82 2adcA17 SER 525 HB2 -0.09 -0.01 -0.06 -0.04 3.95 3.74 2adcA17 SER 525 HB3 -1.13 0.04 0.13 -0.04 3.93 2.93 2adcA17 PHE 526 H -0.58 0.15 0.15 -0.55 8.34 7.51 2adcA17 PHE 526 HA -0.03 0.15 0.90 -0.75 4.62 4.89 2adcA17 PHE 526 HB2 0.08 0.00 -0.06 -0.04 3.15 3.13 2adcA17 PHE 526 HB3 0.06 0.15 0.16 -0.04 3.06 3.39 2adcA17 PHE 526 HD2 0.02 0.10 0.00 -0.04 7.28 7.37 2adcA17 PHE 526 HE2 0.06 0.00 -0.07 -0.04 7.38 7.33 2adcA17 PHE 526 HZ 0.17 -0.03 0.01 -0.04 7.32 7.43 2adcA17 SER 527 H 0.18 0.65 -0.03 -0.55 8.46 8.71 2adcA17 SER 527 HA 0.14 0.01 0.44 -0.75 4.49 4.32 2adcA17 SER 527 HB2 0.06 0.11 -0.40 -0.04 3.95 3.68 2adcA17 SER 527 HB3 0.08 0.03 -0.10 -0.04 3.93 3.90 2adcA17 LYS 528 H 0.11 0.16 0.15 -0.55 8.42 8.29 2adcA17 LYS 528 HA 0.10 0.17 0.68 -0.75 4.32 4.52 2adcA17 LYS 528 HB2 0.06 0.06 0.15 -0.04 1.87 2.09 2adcA17 LYS 528 HB3 0.15 0.10 0.11 -0.04 1.79 2.11 2adcA17 LYS 528 HG2 -0.00 -0.11 -0.04 -0.04 1.46 1.26 2adcA17 LYS 528 HG3 0.02 -0.03 -0.01 -0.04 1.46 1.39 2adcA17 LYS 528 HD2 -0.04 0.13 0.07 -0.04 1.69 1.81 2adcA17 LYS 528 HD3 0.01 0.01 0.09 -0.04 1.68 1.75 2adcA17 LYS 528 HE2 -0.03 -0.06 0.01 -0.04 2.99 2.87 2adcA17 LYS 528 HE3 -0.03 -0.11 -0.02 -0.04 2.99 2.80 2adcA17 SER 529 H 0.07 -0.05 -0.44 -0.55 8.46 7.50 2adcA17 SER 529 HA 0.05 0.21 0.55 -0.75 4.49 4.54 2adcA17 SER 529 HB2 0.06 -0.01 0.14 -0.04 3.95 4.10 2adcA17 SER 529 HB3 0.07 0.06 -0.14 -0.04 3.93 3.88 2adcA17 THR 530 H 0.05 0.24 0.11 -0.55 8.28 8.13 2adcA17 THR 530 HA 0.04 0.10 0.57 -0.75 4.39 4.34 2adcA17 THR 530 HB 0.02 0.02 -0.06 -0.04 4.32 4.26 2adcA17 THR 530 HG23 0.02 0.03 -0.01 -0.04 1.22 1.22 2adcA17 ILE 531 H 0.02 0.13 -0.03 -0.55 8.25 7.81 2adcA17 ILE 531 HA 0.01 0.12 0.19 -0.75 4.18 3.75 2adcA17 ILE 531 HB 0.01 0.02 0.01 -0.04 1.89 1.89 2adcA17 ILE 531 HG12 -0.01 -0.12 -0.20 -0.04 1.49 1.12 2adcA17 ILE 531 HG13 -0.04 0.03 -0.26 -0.04 1.21 0.89 2adcA17 ILE 531 HG23 -0.00 0.01 -0.02 -0.04 0.93 0.88 2adcA17 ILE 531 HD13 -0.00 0.01 -0.21 -0.04 0.88 0.63