============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 1 0.900 50.612 11.148 66.651 -99.200 -91.000 PHE 11 1.000 70.828 16.905 74.874 -99.200 -91.000 TYR 25 0.840 61.508 -12.016 68.148 -99.200 -91.000 HIS 34 0.900 77.287 -8.109 71.994 -99.200 -91.000 TYR 52 0.840 70.115 -4.717 81.304 -99.200 -91.000 HIS 55 0.900 56.095 -10.442 80.196 -99.200 -91.000 HIS 64 0.900 64.665 -14.940 71.750 -99.200 -91.000 TYR 76 0.840 73.485 -14.846 84.896 -99.200 -91.000 PHE 80 1.000 66.929 -6.521 89.374 -99.200 -91.000 PHE 89 1.000 58.552 -1.296 85.118 -99.200 -91.000 PHE 96 1.000 66.826 2.456 75.761 -99.200 -91.000 TYR 117 0.840 40.973 -9.718 80.541 -99.200 -91.000 PHE 132 1.000 56.592 1.682 74.226 -99.200 -91.000 TYR 141 0.840 53.053 -15.098 69.318 -99.200 -91.000 PHE 149 1.000 52.822 1.293 70.660 -99.200 -91.000 PHE 150 1.000 48.127 5.581 69.815 -99.200 -91.000 PHE 158 1.000 57.683 5.609 65.592 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xltF1 HIS 292 HA 0.20 -0.18 0.20 -0.75 4.63 4.09 1xltF1 HIS 292 HB2 0.45 -0.06 0.03 -0.04 3.26 3.64 1xltF1 HIS 292 HB3 0.28 0.11 -0.03 -0.04 3.20 3.52 1xltF1 HIS 292 HD2 0.08 0.07 -0.04 -0.04 6.97 7.04 1xltF1 HIS 292 HE1 0.05 -0.01 0.02 -0.04 7.75 7.77 1xltF1 MET 293 H -0.35 -0.02 0.12 -0.55 8.47 7.67 1xltF1 MET 293 HA -0.08 -0.04 0.40 -0.75 4.52 4.04 1xltF1 MET 293 HB2 0.04 0.24 0.54 -0.04 2.15 2.92 1xltF1 MET 293 HB3 0.02 -0.00 0.24 -0.04 2.03 2.24 1xltF1 MET 293 HG2 0.09 -0.07 -0.06 -0.04 2.63 2.55 1xltF1 MET 293 HG3 0.16 -0.25 -0.62 -0.04 2.56 1.82 1xltF1 MET 293 HE3 0.09 -0.05 -0.12 -0.04 2.10 1.98 1xltF1 ALA 294 H -0.05 -0.05 0.13 -0.55 8.40 7.89 1xltF1 ALA 294 HA -0.16 0.11 0.50 -0.75 4.34 4.04 1xltF1 ALA 294 HB3 0.06 -0.01 0.15 -0.04 1.41 1.57 1xltF1 GLY 295 H -0.07 0.28 0.35 -0.55 8.43 8.45 1xltF1 GLY 295 HA2 -0.00 0.13 0.69 -0.51 4.01 4.31 1xltF1 GLY 295 HA3 -0.02 0.04 0.29 -0.51 4.01 3.81 1xltF1 SER 296 H 0.03 0.12 0.16 -0.55 8.46 8.22 1xltF1 SER 296 HA 0.03 0.29 0.88 -0.75 4.49 4.94 1xltF1 SER 296 HB2 0.04 -0.07 0.17 -0.04 3.95 4.05 1xltF1 SER 296 HB3 0.03 0.15 -0.06 -0.04 3.93 4.01 1xltF1 ALA 297 H 0.03 0.20 0.13 -0.55 8.40 8.21 1xltF1 ALA 297 HA 0.03 0.14 0.35 -0.75 4.34 4.11 1xltF1 ALA 297 HB3 0.02 0.03 0.00 -0.04 1.41 1.42 1xltF1 GLU 298 H 0.04 0.03 -0.17 -0.55 8.60 7.95 1xltF1 GLU 298 HA -0.05 0.16 0.39 -0.75 4.29 4.03 1xltF1 GLU 298 HB2 0.22 0.06 -0.05 -0.04 2.09 2.28 1xltF1 GLU 298 HB3 0.09 0.12 0.06 -0.04 1.99 2.21 1xltF1 GLU 298 HG2 0.07 -0.17 0.06 -0.04 2.34 2.26 1xltF1 GLU 298 HG3 0.09 0.10 0.03 -0.04 2.34 2.51 1xltF1 ASP 299 H 0.10 -0.01 -0.14 -0.55 8.40 7.81 1xltF1 ASP 299 HA 0.22 0.09 0.30 -0.75 4.63 4.48 1xltF1 ASP 299 HB2 0.06 0.01 0.08 -0.04 2.71 2.82 1xltF1 ASP 299 HB3 0.07 0.13 0.02 -0.04 2.70 2.87 1xltF1 ALA 300 H 0.06 0.31 -0.41 -0.55 8.40 7.81 1xltF1 ALA 300 HA 0.08 0.02 0.30 -0.75 4.34 3.99 1xltF1 ALA 300 HB3 0.09 0.04 0.00 -0.04 1.41 1.50 1xltF1 ALA 301 H -0.02 0.36 -0.08 -0.55 8.40 8.11 1xltF1 ALA 301 HA -0.08 0.03 0.40 -0.75 4.34 3.94 1xltF1 ALA 301 HB3 -0.24 0.04 -0.00 -0.04 1.41 1.17 1xltF1 PHE 302 H -0.02 0.51 -0.12 -0.55 8.34 8.17 1xltF1 PHE 302 HA 0.00 0.06 0.35 -0.75 4.62 4.28 1xltF1 PHE 302 HB2 0.01 0.04 0.06 -0.04 3.15 3.22 1xltF1 PHE 302 HB3 0.00 -0.01 -0.05 -0.04 3.06 2.95 1xltF1 PHE 302 HD2 0.00 -0.03 -0.14 -0.04 7.28 7.07 1xltF1 PHE 302 HE2 0.00 -0.04 -0.05 -0.04 7.38 7.26 1xltF1 PHE 302 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.24 1xltF1 ILE 303 H 0.12 0.46 -0.23 -0.55 8.25 8.05 1xltF1 ILE 303 HA 0.08 0.06 0.44 -0.75 4.18 4.01 1xltF1 ILE 303 HB 0.07 0.02 0.08 -0.04 1.89 2.02 1xltF1 ILE 303 HG12 0.06 -0.03 -0.04 -0.04 1.49 1.43 1xltF1 ILE 303 HG13 0.10 0.39 0.05 -0.04 1.21 1.71 1xltF1 ILE 303 HG23 0.05 -0.02 -0.14 -0.04 0.93 0.78 1xltF1 ILE 303 HD13 0.05 -0.06 -0.21 -0.04 0.88 0.62 1xltF1 MET 304 H 0.02 0.46 -0.11 -0.55 8.47 8.29 1xltF1 MET 304 HA 0.00 0.13 0.91 -0.75 4.52 4.81 1xltF1 MET 304 HB2 -0.05 0.10 0.02 -0.04 2.15 2.18 1xltF1 MET 304 HB3 -0.07 -0.01 -0.08 -0.04 2.03 1.83 1xltF1 MET 304 HG2 0.00 -0.05 -0.13 -0.04 2.63 2.41 1xltF1 MET 304 HG3 0.04 -0.02 -0.20 -0.04 2.56 2.34 1xltF1 MET 304 HE3 -0.01 0.04 -0.12 -0.04 2.10 1.97 1xltF1 LYS 305 H -0.01 0.68 0.12 -0.55 8.42 8.65 1xltF1 LYS 305 HA -0.03 0.04 0.39 -0.75 4.32 3.96 1xltF1 LYS 305 HB2 -0.07 0.04 0.16 -0.04 1.87 1.96 1xltF1 LYS 305 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.73 1xltF1 LYS 305 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 1xltF1 LYS 305 HG3 -0.03 0.01 0.13 -0.04 1.46 1.52 1xltF1 LYS 305 HD2 -0.09 -0.05 0.08 -0.04 1.69 1.58 1xltF1 LYS 305 HD3 -0.08 -0.06 -0.01 -0.04 1.68 1.48 1xltF1 LYS 305 HE2 -0.05 0.36 0.03 -0.04 2.99 3.29 1xltF1 LYS 305 HE3 -0.03 -0.11 0.01 -0.04 2.99 2.82 1xltF1 ASN 306 H 0.03 -0.02 -0.85 -0.55 8.53 7.14 1xltF1 ASN 306 HA 0.02 0.17 0.71 -0.75 4.76 4.90 1xltF1 ASN 306 HB2 0.05 0.12 -0.04 -0.04 2.88 2.98 1xltF1 ASN 306 HB3 0.04 -0.09 0.02 -0.04 2.79 2.72 1xltF1 ASN 306 HD21 0.23 -0.17 -0.00 -0.04 7.03 7.05 1xltF1 ASN 306 HD22 0.15 1.10 0.21 -0.04 7.74 9.16 1xltF1 ALA 307 H 0.01 -0.03 -0.24 -0.55 8.40 7.60 1xltF1 ALA 307 HA 0.01 -0.03 0.41 -0.75 4.34 3.97 1xltF1 ALA 307 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 1xltF1 SER 308 H -0.00 -0.01 0.20 -0.55 8.46 8.10 1xltF1 SER 308 HA -0.01 0.30 0.78 -0.75 4.49 4.81 1xltF1 SER 308 HB2 -0.00 0.05 0.12 -0.04 3.95 4.08 1xltF1 SER 308 HB3 -0.00 -0.08 0.22 -0.04 3.93 4.02 1xltF1 LYS 309 H -0.01 0.07 0.22 -0.55 8.42 8.14 1xltF1 LYS 309 HA -0.03 0.18 0.95 -0.75 4.32 4.67 1xltF1 LYS 309 HB2 -0.03 0.04 -0.04 -0.04 1.87 1.80 1xltF1 LYS 309 HB3 -0.02 -0.02 0.22 -0.04 1.79 1.93 1xltF1 LYS 309 HG2 -0.06 -0.07 -0.27 -0.04 1.46 1.02 1xltF1 LYS 309 HG3 -0.06 0.01 -0.07 -0.04 1.46 1.31 1xltF1 LYS 309 HD2 -0.05 -0.02 -0.06 -0.04 1.69 1.51 1xltF1 LYS 309 HD3 -0.04 0.21 -0.10 -0.04 1.68 1.71 1xltF1 LYS 309 HE2 -0.09 -0.03 -0.13 -0.04 2.99 2.70 1xltF1 LYS 309 HE3 -0.11 0.01 -0.27 -0.04 2.99 2.58 1xltF1 VAL 310 H -0.04 0.94 0.28 -0.55 8.24 8.87 1xltF1 VAL 310 HA -0.01 0.24 1.00 -0.75 4.13 4.60 1xltF1 VAL 310 HB -0.08 0.11 0.02 -0.04 2.12 2.13 1xltF1 VAL 310 HG13 -0.09 -0.06 -0.26 -0.04 0.97 0.53 1xltF1 VAL 310 HG23 -0.04 -0.01 -0.26 -0.04 0.95 0.60 1xltF1 ILE 311 H 0.02 0.32 0.17 -0.55 8.25 8.20 1xltF1 ILE 311 HA -0.08 0.36 1.04 -0.75 4.18 4.75 1xltF1 ILE 311 HB 0.15 -0.08 0.08 -0.04 1.89 2.00 1xltF1 ILE 311 HG12 -0.15 0.11 -0.37 -0.04 1.49 1.05 1xltF1 ILE 311 HG13 -0.04 0.02 -0.34 -0.04 1.21 0.81 1xltF1 ILE 311 HG23 -0.10 -0.02 -0.33 -0.04 0.93 0.43 1xltF1 ILE 311 HD13 -0.36 0.00 -0.31 -0.04 0.88 0.17 1xltF1 ILE 312 H -0.21 0.79 0.35 -0.55 8.25 8.62 1xltF1 ILE 312 HA 0.06 0.14 0.64 -0.75 4.18 4.27 1xltF1 ILE 312 HB -0.84 -0.01 0.12 -0.04 1.89 1.12 1xltF1 ILE 312 HG12 -0.23 0.01 -0.07 -0.04 1.49 1.16 1xltF1 ILE 312 HG13 -0.34 0.00 -0.06 -0.04 1.21 0.77 1xltF1 ILE 312 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.78 1xltF1 ILE 312 HD13 -0.67 0.01 -0.11 -0.04 0.88 0.06 1xltF1 VAL 313 H 0.07 0.55 0.08 -0.55 8.24 8.39 1xltF1 VAL 313 HA 0.12 0.20 0.75 -0.75 4.13 4.44 1xltF1 VAL 313 HB -0.03 -0.06 0.06 -0.04 2.12 2.04 1xltF1 VAL 313 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 1xltF1 VAL 313 HG23 0.14 0.07 -0.24 -0.04 0.95 0.88 1xltF1 PRO 314 HA 0.06 0.14 0.69 -0.51 4.44 4.82 1xltF1 PRO 314 HB2 0.08 0.01 0.01 -0.04 2.28 2.33 1xltF1 PRO 314 HB3 0.15 0.04 0.00 -0.04 2.02 2.18 1xltF1 PRO 314 HG2 0.13 -0.05 0.09 -0.04 2.03 2.16 1xltF1 PRO 314 HG3 0.23 0.08 -0.04 -0.04 2.03 2.26 1xltF1 PRO 314 HD2 0.17 0.14 -0.03 -0.04 3.68 3.93 1xltF1 PRO 314 HD3 0.19 0.15 -0.38 -0.04 3.65 3.57 1xltF1 GLY 315 H 0.03 0.43 0.03 -0.55 8.43 8.36 1xltF1 GLY 315 HA2 0.05 0.11 0.59 -0.51 4.01 4.25 1xltF1 GLY 315 HA3 0.05 -0.04 0.17 -0.51 4.01 3.68 1xltF1 TYR 316 H 0.15 0.06 0.27 -0.55 8.29 8.22 1xltF1 TYR 316 HA -0.16 0.09 0.43 -0.75 4.56 4.17 1xltF1 TYR 316 HB2 -0.02 -0.00 0.29 -0.04 3.06 3.28 1xltF1 TYR 316 HB3 0.00 -0.02 0.23 -0.04 2.98 3.15 1xltF1 TYR 316 HD2 -0.08 -0.04 0.04 -0.04 7.15 7.03 1xltF1 TYR 316 HE2 0.16 0.06 -0.03 -0.04 6.85 7.00 1xltF1 GLY 317 H 0.00 0.53 0.02 -0.55 8.43 8.44 1xltF1 GLY 317 HA2 -0.26 0.05 0.44 -0.51 4.01 3.74 1xltF1 GLY 317 HA3 -0.07 0.03 0.42 -0.51 4.01 3.88 1xltF1 MET 318 H -0.06 0.49 -0.36 -0.55 8.47 8.00 1xltF1 MET 318 HA -0.03 -0.02 0.41 -0.75 4.52 4.12 1xltF1 MET 318 HB2 0.01 0.14 0.06 -0.04 2.15 2.32 1xltF1 MET 318 HB3 -0.02 0.20 -0.00 -0.04 2.03 2.17 1xltF1 MET 318 HG2 -0.01 -0.29 0.00 -0.04 2.63 2.30 1xltF1 MET 318 HG3 0.04 0.06 -0.09 -0.04 2.56 2.53 1xltF1 MET 318 HE3 -0.03 -0.07 -0.12 -0.04 2.10 1.84 1xltF1 ALA 319 H -0.17 0.42 -0.21 -0.55 8.40 7.89 1xltF1 ALA 319 HA -0.06 0.04 0.57 -0.75 4.34 4.14 1xltF1 ALA 319 HB3 -0.17 0.06 0.11 -0.04 1.41 1.37 1xltF1 VAL 320 H -0.35 0.29 -0.02 -0.55 8.24 7.61 1xltF1 VAL 320 HA -0.12 0.09 0.37 -0.75 4.13 3.72 1xltF1 VAL 320 HB -0.20 0.02 0.14 -0.04 2.12 2.04 1xltF1 VAL 320 HG13 -0.08 0.01 -0.02 -0.04 0.97 0.83 1xltF1 VAL 320 HG23 -0.70 0.05 0.04 -0.04 0.95 0.30 1xltF1 ALA 321 H -0.08 0.17 -0.33 -0.55 8.40 7.61 1xltF1 ALA 321 HA -0.02 0.22 0.72 -0.75 4.34 4.50 1xltF1 ALA 321 HB3 -0.02 -0.03 0.05 -0.04 1.41 1.37 1xltF1 GLN 322 H -0.03 0.17 -0.30 -0.55 8.47 7.76 1xltF1 GLN 322 HA -0.01 0.01 0.40 -0.75 4.36 4.01 1xltF1 GLN 322 HB2 0.04 0.26 0.19 -0.04 2.15 2.60 1xltF1 GLN 322 HB3 0.06 -0.06 0.21 -0.04 2.02 2.18 1xltF1 GLN 322 HG2 0.02 0.09 -0.34 -0.04 2.40 2.13 1xltF1 GLN 322 HG3 0.04 -0.00 -0.08 -0.04 2.39 2.30 1xltF1 GLN 322 HE21 0.06 -0.12 0.06 -0.04 6.97 6.93 1xltF1 GLN 322 HE22 0.03 0.69 0.16 -0.04 7.69 8.52 1xltF1 ALA 323 H -0.01 0.48 0.12 -0.55 8.40 8.45 1xltF1 ALA 323 HA 0.03 0.14 0.53 -0.75 4.34 4.30 1xltF1 ALA 323 HB3 0.03 -0.01 -0.11 -0.04 1.41 1.28 1xltF1 GLN 324 H -0.06 0.11 -0.24 -0.55 8.47 7.73 1xltF1 GLN 324 HA -0.05 0.01 0.24 -0.75 4.36 3.81 1xltF1 GLN 324 HB2 -0.59 0.11 -0.09 -0.04 2.15 1.54 1xltF1 GLN 324 HB3 -0.17 0.06 -0.13 -0.04 2.02 1.74 1xltF1 GLN 324 HG2 -0.07 -0.02 -0.01 -0.04 2.40 2.26 1xltF1 GLN 324 HG3 -0.09 -0.21 -0.19 -0.04 2.39 1.86 1xltF1 GLN 324 HE21 0.03 0.06 0.03 -0.04 6.97 7.04 1xltF1 GLN 324 HE22 0.00 -0.06 0.05 -0.04 7.69 7.64 1xltF1 HIS 325 H -0.17 0.13 -0.42 -0.55 8.41 7.40 1xltF1 HIS 325 HA 0.02 0.19 0.63 -0.75 4.63 4.72 1xltF1 HIS 325 HB2 0.02 -0.01 0.06 -0.04 3.26 3.28 1xltF1 HIS 325 HB3 0.01 0.07 0.01 -0.04 3.20 3.25 1xltF1 HIS 325 HD2 0.01 0.06 0.00 -0.04 6.97 7.00 1xltF1 HIS 325 HE1 0.00 0.10 -0.30 -0.04 7.75 7.51 1xltF1 ALA 326 H 0.09 0.13 0.05 -0.55 8.40 8.13 1xltF1 ALA 326 HA 0.06 0.07 0.39 -0.75 4.34 4.10 1xltF1 ALA 326 HB3 0.05 -0.01 0.14 -0.04 1.41 1.55 1xltF1 LEU 327 H 0.05 0.53 -0.23 -0.55 8.37 8.17 1xltF1 LEU 327 HA 0.03 0.01 0.25 -0.75 4.35 3.88 1xltF1 LEU 327 HB2 0.09 -0.04 -0.13 -0.04 1.64 1.52 1xltF1 LEU 327 HB3 0.11 0.14 -0.04 -0.04 1.64 1.81 1xltF1 LEU 327 HG 0.09 0.03 -0.16 -0.04 1.64 1.56 1xltF1 LEU 327 HD13 0.18 -0.01 -0.08 -0.04 0.93 0.97 1xltF1 LEU 327 HD23 0.22 -0.02 -0.12 -0.04 0.89 0.94 1xltF1 ARG 328 H 0.06 0.43 -0.14 -0.55 8.46 8.26 1xltF1 ARG 328 HA 0.13 -0.04 0.30 -0.75 4.34 3.97 1xltF1 ARG 328 HB2 0.05 0.02 0.09 -0.04 1.90 2.02 1xltF1 ARG 328 HB3 0.07 0.08 0.07 -0.04 1.80 1.98 1xltF1 ARG 328 HG2 0.05 -0.10 -0.02 -0.04 1.67 1.56 1xltF1 ARG 328 HG3 0.03 -0.08 -0.23 -0.04 1.67 1.34 1xltF1 ARG 328 HD2 0.02 0.05 -0.03 -0.04 3.22 3.21 1xltF1 ARG 328 HD3 0.05 0.67 0.07 -0.04 3.22 3.96 1xltF1 GLU 329 H 0.05 0.60 -0.33 -0.55 8.60 8.37 1xltF1 GLU 329 HA 0.02 0.01 0.39 -0.75 4.29 3.96 1xltF1 GLU 329 HB2 0.03 0.21 0.25 -0.04 2.09 2.53 1xltF1 GLU 329 HB3 0.01 -0.06 -0.01 -0.04 1.99 1.89 1xltF1 GLU 329 HG2 0.02 -0.03 0.02 -0.04 2.34 2.32 1xltF1 GLU 329 HG3 0.06 0.15 0.01 -0.04 2.34 2.52 1xltF1 MET 330 H -0.01 0.61 -0.02 -0.55 8.47 8.50 1xltF1 MET 330 HA -0.06 0.05 0.44 -0.75 4.52 4.19 1xltF1 MET 330 HB2 -0.08 -0.02 0.02 -0.04 2.15 2.03 1xltF1 MET 330 HB3 -0.14 0.07 0.11 -0.04 2.03 2.03 1xltF1 MET 330 HG2 -0.21 -0.02 -0.19 -0.04 2.63 2.17 1xltF1 MET 330 HG3 -0.14 0.04 -0.09 -0.04 2.56 2.33 1xltF1 MET 330 HE3 -0.87 -0.01 -0.15 -0.04 2.10 1.02 1xltF1 ALA 331 H -0.02 0.67 -0.07 -0.55 8.40 8.43 1xltF1 ALA 331 HA -0.08 -0.02 0.33 -0.75 4.34 3.82 1xltF1 ALA 331 HB3 0.06 0.01 0.02 -0.04 1.41 1.47 1xltF1 ASP 332 H 0.00 0.39 -0.60 -0.55 8.40 7.64 1xltF1 ASP 332 HA 0.01 0.02 0.55 -0.75 4.63 4.46 1xltF1 ASP 332 HB2 0.00 0.23 0.22 -0.04 2.71 3.13 1xltF1 ASP 332 HB3 0.00 -0.07 0.03 -0.04 2.70 2.61 1xltF1 VAL 333 H -0.03 0.36 -0.17 -0.55 8.24 7.86 1xltF1 VAL 333 HA -0.02 0.06 0.57 -0.75 4.13 3.98 1xltF1 VAL 333 HB -0.05 0.09 0.18 -0.04 2.12 2.30 1xltF1 VAL 333 HG13 -0.04 -0.00 -0.05 -0.04 0.97 0.84 1xltF1 VAL 333 HG23 -0.03 0.07 0.05 -0.04 0.95 1.00 1xltF1 LEU 334 H -0.05 0.40 -0.08 -0.55 8.37 8.09 1xltF1 LEU 334 HA -0.05 0.16 0.42 -0.75 4.35 4.13 1xltF1 LEU 334 HB2 -0.07 -0.02 0.04 -0.04 1.64 1.55 1xltF1 LEU 334 HB3 -0.06 0.04 -0.24 -0.04 1.64 1.34 1xltF1 LEU 334 HG -0.08 0.13 -0.17 -0.04 1.64 1.48 1xltF1 LEU 334 HD13 -0.12 0.03 -0.15 -0.04 0.93 0.65 1xltF1 LEU 334 HD23 -0.16 -0.04 -0.18 -0.04 0.89 0.47 1xltF1 LYS 335 H -0.02 0.39 -0.15 -0.55 8.42 8.08 1xltF1 LYS 335 HA -0.01 0.28 0.46 -0.75 4.32 4.30 1xltF1 LYS 335 HB2 0.00 0.08 0.16 -0.04 1.87 2.07 1xltF1 LYS 335 HB3 0.01 -0.06 0.02 -0.04 1.79 1.72 1xltF1 LYS 335 HG2 0.01 0.05 0.11 -0.04 1.46 1.60 1xltF1 LYS 335 HG3 0.01 0.08 0.11 -0.04 1.46 1.63 1xltF1 LYS 335 HD2 0.03 -0.04 0.04 -0.04 1.69 1.67 1xltF1 LYS 335 HD3 0.06 -0.06 0.04 -0.04 1.68 1.67 1xltF1 LYS 335 HE2 0.05 0.02 -0.10 -0.04 2.99 2.92 1xltF1 LYS 335 HE3 0.03 0.03 0.01 -0.04 2.99 3.02 1xltF1 LYS 336 H -0.01 0.24 -0.50 -0.55 8.42 7.59 1xltF1 LYS 336 HA -0.00 -0.04 0.41 -0.75 4.32 3.93 1xltF1 LYS 336 HB2 -0.01 0.17 0.23 -0.04 1.87 2.22 1xltF1 LYS 336 HB3 -0.02 0.25 0.18 -0.04 1.79 2.16 1xltF1 LYS 336 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 1xltF1 LYS 336 HG3 -0.01 0.01 -0.16 -0.04 1.46 1.26 1xltF1 LYS 336 HD2 -0.01 -0.07 0.02 -0.04 1.69 1.60 1xltF1 LYS 336 HD3 -0.00 -0.02 0.08 -0.04 1.68 1.69 1xltF1 LYS 336 HE2 -0.00 -0.08 0.04 -0.04 2.99 2.90 1xltF1 LYS 336 HE3 -0.00 0.06 0.08 -0.04 2.99 3.08 1xltF1 GLU 337 H -0.02 0.37 -0.28 -0.55 8.60 8.12 1xltF1 GLU 337 HA -0.01 0.01 0.54 -0.75 4.29 4.09 1xltF1 GLU 337 HB2 -0.02 0.08 0.13 -0.04 2.09 2.24 1xltF1 GLU 337 HB3 -0.01 -0.01 0.22 -0.04 1.99 2.15 1xltF1 GLU 337 HG2 -0.02 0.17 0.16 -0.04 2.34 2.61 1xltF1 GLU 337 HG3 -0.02 -0.02 0.10 -0.04 2.34 2.35 1xltF1 GLY 338 H -0.01 0.39 -0.77 -0.55 8.43 7.49 1xltF1 GLY 338 HA2 -0.00 -0.03 0.28 -0.51 4.01 3.75 1xltF1 GLY 338 HA3 -0.00 -0.03 0.42 -0.51 4.01 3.89 1xltF1 VAL 339 H -0.01 0.57 -0.06 -0.55 8.24 8.20 1xltF1 VAL 339 HA -0.02 0.29 0.84 -0.75 4.13 4.49 1xltF1 VAL 339 HB -0.03 -0.25 -0.27 -0.04 2.12 1.52 1xltF1 VAL 339 HG13 -0.04 -0.01 -0.41 -0.04 0.97 0.47 1xltF1 VAL 339 HG23 -0.02 0.12 -0.15 -0.04 0.95 0.85 1xltF1 GLU 340 H -0.02 0.72 0.31 -0.55 8.60 9.07 1xltF1 GLU 340 HA -0.01 0.05 0.61 -0.75 4.29 4.19 1xltF1 GLU 340 HB2 -0.02 0.19 0.24 -0.04 2.09 2.47 1xltF1 GLU 340 HB3 -0.03 -0.21 0.23 -0.04 1.99 1.94 1xltF1 GLU 340 HG2 -0.02 0.01 0.00 -0.04 2.34 2.29 1xltF1 GLU 340 HG3 -0.01 0.02 0.05 -0.04 2.34 2.36 1xltF1 VAL 341 H 0.01 0.21 0.23 -0.55 8.24 8.14 1xltF1 VAL 341 HA -0.06 0.29 1.07 -0.75 4.13 4.69 1xltF1 VAL 341 HB 0.03 0.01 0.06 -0.04 2.12 2.18 1xltF1 VAL 341 HG13 -0.08 -0.04 -0.13 -0.04 0.97 0.68 1xltF1 VAL 341 HG23 -0.06 0.03 -0.30 -0.04 0.95 0.59 1xltF1 SER 342 H -0.09 0.33 0.33 -0.55 8.46 8.49 1xltF1 SER 342 HA 0.30 0.20 0.71 -0.75 4.49 4.95 1xltF1 SER 342 HB2 -0.16 -0.05 -0.12 -0.04 3.95 3.58 1xltF1 SER 342 HB3 -0.07 0.10 -0.02 -0.04 3.93 3.90 1xltF1 TYR 343 H 0.56 0.94 0.42 -0.55 8.29 9.65 1xltF1 TYR 343 HA 0.09 0.26 1.07 -0.75 4.56 5.23 1xltF1 TYR 343 HB2 0.12 -0.03 0.20 -0.04 3.06 3.31 1xltF1 TYR 343 HB3 0.09 -0.07 0.01 -0.04 2.98 2.97 1xltF1 TYR 343 HD2 0.08 0.08 -0.11 -0.04 7.15 7.17 1xltF1 TYR 343 HE2 0.03 0.00 -0.14 -0.04 6.85 6.70 1xltF1 ALA 344 H 0.16 0.73 0.17 -0.55 8.40 8.91 1xltF1 ALA 344 HA 0.16 0.22 0.82 -0.75 4.34 4.78 1xltF1 ALA 344 HB3 0.12 -0.01 -0.12 -0.04 1.41 1.35 1xltF1 ILE 345 H 0.16 0.37 0.05 -0.55 8.25 8.28 1xltF1 ILE 345 HA 0.14 0.01 0.50 -0.75 4.18 4.07 1xltF1 ILE 345 HB 0.06 0.04 0.12 -0.04 1.89 2.07 1xltF1 ILE 345 HG12 0.13 0.05 0.00 -0.04 1.49 1.62 1xltF1 ILE 345 HG13 0.05 -0.01 -0.06 -0.04 1.21 1.15 1xltF1 ILE 345 HG23 0.07 0.02 -0.05 -0.04 0.93 0.93 1xltF1 ILE 345 HD13 0.14 -0.01 -0.15 -0.04 0.88 0.82 1xltF1 HIS 346 H 0.20 0.13 0.24 -0.55 8.41 8.44 1xltF1 HIS 346 HA 0.06 0.05 0.46 -0.75 4.63 4.46 1xltF1 HIS 346 HB2 0.07 0.10 0.12 -0.04 3.26 3.51 1xltF1 HIS 346 HB3 0.05 -0.14 0.10 -0.04 3.20 3.17 1xltF1 HIS 346 HD2 0.05 -0.01 0.01 -0.04 6.97 6.97 1xltF1 HIS 346 HE1 0.02 0.01 0.00 -0.04 7.75 7.74 1xltF1 PRO 347 HA -0.03 0.09 0.44 -0.51 4.44 4.43 1xltF1 PRO 347 HB2 -0.13 -0.10 0.21 -0.04 2.28 2.22 1xltF1 PRO 347 HB3 -0.07 0.09 0.12 -0.04 2.02 2.12 1xltF1 PRO 347 HG2 -0.25 0.10 0.12 -0.04 2.03 1.96 1xltF1 PRO 347 HG3 -0.14 0.03 0.15 -0.04 2.03 2.03 1xltF1 PRO 347 HD2 -1.49 0.15 0.19 -0.04 3.68 2.48 1xltF1 PRO 347 HD3 -0.33 0.03 0.28 -0.04 3.65 3.59 1xltF1 VAL 348 H 0.18 0.15 -0.02 -0.55 8.24 8.00 1xltF1 VAL 348 HA 0.06 0.15 0.35 -0.75 4.13 3.94 1xltF1 VAL 348 HB 0.03 0.02 0.06 -0.04 2.12 2.19 1xltF1 VAL 348 HG13 0.04 0.02 -0.02 -0.04 0.97 0.97 1xltF1 VAL 348 HG23 0.21 -0.01 -0.05 -0.04 0.95 1.05 1xltF1 ALA 349 H 0.26 0.23 -0.77 -0.55 8.40 7.57 1xltF1 ALA 349 HA 0.05 -0.13 0.39 -0.75 4.34 3.89 1xltF1 ALA 349 HB3 0.12 0.02 0.09 -0.04 1.41 1.60 1xltF1 GLY 350 H 0.03 0.06 0.32 -0.55 8.43 8.30 1xltF1 GLY 350 HA2 0.10 -0.10 0.40 -0.51 4.01 3.90 1xltF1 GLY 350 HA3 0.09 0.14 0.97 -0.51 4.01 4.71 1xltF1 ARG 351 H 0.36 0.08 0.21 -0.55 8.46 8.56 1xltF1 ARG 351 HA -0.24 0.18 0.68 -0.75 4.34 4.20 1xltF1 ARG 351 HB2 -0.14 -0.01 0.01 -0.04 1.90 1.71 1xltF1 ARG 351 HB3 -0.23 0.05 0.20 -0.04 1.80 1.77 1xltF1 ARG 351 HG2 -1.10 -0.14 -0.57 -0.04 1.67 -0.18 1xltF1 ARG 351 HG3 -0.94 -0.00 -0.04 -0.04 1.67 0.65 1xltF1 ARG 351 HD2 -0.40 0.02 0.12 -0.04 3.22 2.92 1xltF1 ARG 351 HD3 -0.51 0.17 0.28 -0.04 3.22 3.12 1xltF1 MET 352 H 0.06 0.10 0.13 -0.55 8.47 8.21 1xltF1 MET 352 HA -0.06 0.16 0.52 -0.75 4.52 4.39 1xltF1 MET 352 HB2 -0.09 0.09 0.05 -0.04 2.15 2.17 1xltF1 MET 352 HB3 -0.14 0.12 -0.17 -0.04 2.03 1.79 1xltF1 MET 352 HG2 -0.55 -0.16 -0.11 -0.04 2.63 1.77 1xltF1 MET 352 HG3 -0.08 -0.02 -0.29 -0.04 2.56 2.13 1xltF1 MET 352 HE3 -0.03 0.00 -0.17 -0.04 2.10 1.87 1xltF1 PRO 353 HA 0.01 0.01 0.40 -0.51 4.44 4.35 1xltF1 PRO 353 HB2 -0.01 0.05 0.05 -0.04 2.28 2.33 1xltF1 PRO 353 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 1xltF1 PRO 353 HG2 -0.02 0.07 0.08 -0.04 2.03 2.12 1xltF1 PRO 353 HG3 -0.01 0.04 0.08 -0.04 2.03 2.09 1xltF1 PRO 353 HD2 -0.03 0.14 0.16 -0.04 3.68 3.90 1xltF1 PRO 353 HD3 -0.03 0.14 0.20 -0.04 3.65 3.92 1xltF1 GLY 354 H 0.03 0.17 0.24 -0.55 8.43 8.32 1xltF1 GLY 354 HA2 0.04 -0.04 0.43 -0.51 4.01 3.93 1xltF1 GLY 354 HA3 0.03 0.09 0.40 -0.51 4.01 4.01 1xltF1 HIS 355 H 0.15 0.29 0.07 -0.55 8.41 8.37 1xltF1 HIS 355 HA 0.03 0.16 0.57 -0.75 4.63 4.63 1xltF1 HIS 355 HB2 0.01 0.17 0.19 -0.04 3.26 3.60 1xltF1 HIS 355 HB3 0.05 0.09 0.24 -0.04 3.20 3.54 1xltF1 HIS 355 HD2 0.06 -0.02 0.17 -0.04 6.97 7.14 1xltF1 HIS 355 HE1 0.36 0.05 -0.01 -0.04 7.75 8.10 1xltF1 MET 356 H 0.11 0.15 0.04 -0.55 8.47 8.22 1xltF1 MET 356 HA 0.03 0.10 0.55 -0.75 4.52 4.44 1xltF1 MET 356 HB2 0.07 0.00 0.06 -0.04 2.15 2.24 1xltF1 MET 356 HB3 0.06 0.02 0.01 -0.04 2.03 2.09 1xltF1 MET 356 HG2 0.05 0.05 -0.02 -0.04 2.63 2.67 1xltF1 MET 356 HG3 0.07 0.16 0.05 -0.04 2.56 2.80 1xltF1 MET 356 HE3 -0.22 -0.00 -0.31 -0.04 2.10 1.53 1xltF1 ASN 357 H 0.06 0.02 -0.27 -0.55 8.53 7.79 1xltF1 ASN 357 HA 0.04 0.09 0.35 -0.75 4.76 4.48 1xltF1 ASN 357 HB2 0.04 0.09 0.05 -0.04 2.88 3.02 1xltF1 ASN 357 HB3 0.04 0.07 -0.02 -0.04 2.79 2.84 1xltF1 ASN 357 HD21 -0.05 0.02 -0.03 -0.04 7.03 6.93 1xltF1 ASN 357 HD22 -0.07 0.07 -0.01 -0.04 7.74 7.69 1xltF1 VAL 358 H 0.08 0.35 -0.25 -0.55 8.24 7.87 1xltF1 VAL 358 HA 0.05 0.07 0.34 -0.75 4.13 3.84 1xltF1 VAL 358 HB 0.10 -0.07 0.13 -0.04 2.12 2.24 1xltF1 VAL 358 HG13 0.04 -0.00 -0.06 -0.04 0.97 0.90 1xltF1 VAL 358 HG23 0.05 0.13 0.17 -0.04 0.95 1.26 1xltF1 LEU 359 H 0.08 0.27 -0.19 -0.55 8.37 7.99 1xltF1 LEU 359 HA 0.02 0.05 0.32 -0.75 4.35 3.98 1xltF1 LEU 359 HB2 0.02 0.06 0.10 -0.04 1.64 1.78 1xltF1 LEU 359 HB3 -0.02 -0.09 -0.00 -0.04 1.64 1.48 1xltF1 LEU 359 HG 0.15 0.18 0.14 -0.04 1.64 2.08 1xltF1 LEU 359 HD13 0.02 -0.03 0.04 -0.04 0.93 0.92 1xltF1 LEU 359 HD23 0.07 -0.00 0.02 -0.04 0.89 0.94 1xltF1 LEU 360 H 0.00 0.60 -0.15 -0.55 8.37 8.27 1xltF1 LEU 360 HA -0.07 0.01 0.44 -0.75 4.35 3.97 1xltF1 LEU 360 HB2 -0.04 0.07 0.11 -0.04 1.64 1.74 1xltF1 LEU 360 HB3 -0.16 0.00 -0.03 -0.04 1.64 1.41 1xltF1 LEU 360 HG 0.01 0.20 0.07 -0.04 1.64 1.87 1xltF1 LEU 360 HD13 -0.11 -0.02 -0.09 -0.04 0.93 0.68 1xltF1 LEU 360 HD23 0.02 -0.03 -0.04 -0.04 0.89 0.79 1xltF1 ALA 361 H 0.01 0.58 -0.15 -0.55 8.40 8.29 1xltF1 ALA 361 HA -0.09 0.00 0.36 -0.75 4.34 3.86 1xltF1 ALA 361 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1xltF1 GLU 362 H -0.01 0.29 -0.44 -0.55 8.60 7.89 1xltF1 GLU 362 HA 0.02 0.04 0.48 -0.75 4.29 4.07 1xltF1 GLU 362 HB2 0.03 -0.01 0.07 -0.04 2.09 2.13 1xltF1 GLU 362 HB3 0.00 0.13 0.17 -0.04 1.99 2.26 1xltF1 GLU 362 HG2 0.19 0.02 -0.21 -0.04 2.34 2.30 1xltF1 GLU 362 HG3 0.07 -0.02 0.01 -0.04 2.34 2.36 1xltF1 ALA 363 H -0.06 0.39 -0.08 -0.55 8.40 8.11 1xltF1 ALA 363 HA 0.25 -0.01 0.28 -0.75 4.34 4.11 1xltF1 ALA 363 HB3 -0.20 -0.05 -0.07 -0.04 1.41 1.05 1xltF1 ASN 364 H -0.03 0.11 -1.00 -0.55 8.53 7.07 1xltF1 ASN 364 HA -0.07 0.05 0.19 -0.75 4.76 4.18 1xltF1 ASN 364 HB2 0.02 0.02 -0.63 -0.04 2.88 2.25 1xltF1 ASN 364 HB3 -0.00 -0.00 0.30 -0.04 2.79 3.04 1xltF1 ASN 364 HD21 -0.03 -0.08 -0.01 -0.04 7.03 6.87 1xltF1 ASN 364 HD22 -0.01 0.09 -0.05 -0.04 7.74 7.72 1xltF1 VAL 365 H -0.09 0.25 -0.13 -0.55 8.24 7.72 1xltF1 VAL 365 HA -0.06 0.18 0.57 -0.75 4.13 4.06 1xltF1 VAL 365 HB -0.24 -0.10 -0.08 -0.04 2.12 1.65 1xltF1 VAL 365 HG13 -0.65 0.02 -0.18 -0.04 0.97 0.12 1xltF1 VAL 365 HG23 -0.14 0.02 -0.10 -0.04 0.95 0.69 1xltF1 PRO 366 HA -0.06 0.01 0.34 -0.51 4.44 4.22 1xltF1 PRO 366 HB2 0.01 -0.03 0.00 -0.04 2.28 2.23 1xltF1 PRO 366 HB3 -0.00 0.00 0.06 -0.04 2.02 2.05 1xltF1 PRO 366 HG2 0.02 0.08 0.06 -0.04 2.03 2.14 1xltF1 PRO 366 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 1xltF1 PRO 366 HD2 0.01 0.06 0.13 -0.04 3.68 3.83 1xltF1 PRO 366 HD3 -0.01 0.34 0.27 -0.04 3.65 4.20 1xltF1 TYR 367 H 0.02 0.14 0.17 -0.55 8.29 8.07 1xltF1 TYR 367 HA -0.12 0.11 0.47 -0.75 4.56 4.27 1xltF1 TYR 367 HB2 -0.07 -0.01 0.16 -0.04 3.06 3.10 1xltF1 TYR 367 HB3 -0.09 0.02 0.02 -0.04 2.98 2.89 1xltF1 TYR 367 HD2 -0.07 0.03 0.03 -0.04 7.15 7.09 1xltF1 TYR 367 HE2 -0.04 -0.01 0.00 -0.04 6.85 6.76 1xltF1 ASP 368 H 0.01 0.05 -0.38 -0.55 8.40 7.54 1xltF1 ASP 368 HA -0.20 0.24 0.79 -0.75 4.63 4.71 1xltF1 ASP 368 HB2 -0.04 0.05 0.18 -0.04 2.71 2.85 1xltF1 ASP 368 HB3 -0.03 -0.03 0.04 -0.04 2.70 2.63 1xltF1 GLU 369 H -0.05 0.37 -0.42 -0.55 8.60 7.95 1xltF1 GLU 369 HA 0.30 0.25 0.86 -0.75 4.29 4.95 1xltF1 GLU 369 HB2 0.09 0.06 -0.08 -0.04 2.09 2.12 1xltF1 GLU 369 HB3 0.32 -0.02 0.08 -0.04 1.99 2.33 1xltF1 GLU 369 HG2 0.12 0.11 -0.15 -0.04 2.34 2.37 1xltF1 GLU 369 HG3 0.05 -0.13 -0.18 -0.04 2.34 2.04 1xltF1 VAL 370 H -0.23 0.22 -0.12 -0.55 8.24 7.56 1xltF1 VAL 370 HA 0.18 0.09 0.85 -0.75 4.13 4.49 1xltF1 VAL 370 HB -0.15 0.15 0.12 -0.04 2.12 2.21 1xltF1 VAL 370 HG13 -0.02 -0.04 -0.09 -0.04 0.97 0.78 1xltF1 VAL 370 HG23 -0.14 0.02 -0.11 -0.04 0.95 0.67 1xltF1 PHE 371 H 0.28 0.40 0.31 -0.55 8.34 8.78 1xltF1 PHE 371 HA -0.02 0.17 0.87 -0.75 4.62 4.90 1xltF1 PHE 371 HB2 -0.01 -0.02 -0.10 -0.04 3.15 2.97 1xltF1 PHE 371 HB3 -0.03 -0.00 -0.12 -0.04 3.06 2.87 1xltF1 PHE 371 HD2 0.01 0.05 -0.23 -0.04 7.28 7.08 1xltF1 PHE 371 HE2 0.02 -0.00 -0.12 -0.04 7.38 7.23 1xltF1 PHE 371 HZ 0.01 0.09 -0.03 -0.04 7.32 7.35 1xltF1 GLU 372 H 0.09 0.16 0.10 -0.55 8.60 8.41 1xltF1 GLU 372 HA 0.04 0.30 0.73 -0.75 4.29 4.61 1xltF1 GLU 372 HB2 -0.01 -0.06 0.05 -0.04 2.09 2.03 1xltF1 GLU 372 HB3 -0.01 0.07 0.06 -0.04 1.99 2.07 1xltF1 GLU 372 HG2 0.02 0.06 0.10 -0.04 2.34 2.47 1xltF1 GLU 372 HG3 0.02 -0.16 -0.07 -0.04 2.34 2.09 1xltF1 LEU 373 H -0.01 0.26 0.11 -0.55 8.37 8.19 1xltF1 LEU 373 HA 0.06 0.07 0.19 -0.75 4.35 3.91 1xltF1 LEU 373 HB2 -0.11 0.03 0.15 -0.04 1.64 1.68 1xltF1 LEU 373 HB3 -0.05 -0.12 0.17 -0.04 1.64 1.59 1xltF1 LEU 373 HG 0.08 -0.01 -0.14 -0.04 1.64 1.54 1xltF1 LEU 373 HD13 -0.12 0.01 -0.14 -0.04 0.93 0.63 1xltF1 LEU 373 HD23 0.03 0.00 -0.34 -0.04 0.89 0.54 1xltF1 GLU 374 H -0.01 0.13 -0.04 -0.55 8.60 8.14 1xltF1 GLU 374 HA 0.01 0.05 0.35 -0.75 4.29 3.95 1xltF1 GLU 374 HB2 -0.00 0.08 0.06 -0.04 2.09 2.18 1xltF1 GLU 374 HB3 -0.01 0.02 0.10 -0.04 1.99 2.07 1xltF1 GLU 374 HG2 -0.00 0.04 -0.13 -0.04 2.34 2.21 1xltF1 GLU 374 HG3 -0.01 0.07 -0.02 -0.04 2.34 2.33 1xltF1 GLU 375 H 0.03 0.45 -0.62 -0.55 8.60 7.91 1xltF1 GLU 375 HA 0.02 0.22 0.88 -0.75 4.29 4.66 1xltF1 GLU 375 HB2 0.05 -0.11 0.01 -0.04 2.09 2.00 1xltF1 GLU 375 HB3 0.14 -0.01 0.06 -0.04 1.99 2.14 1xltF1 GLU 375 HG2 0.07 -0.01 0.05 -0.04 2.34 2.42 1xltF1 GLU 375 HG3 0.11 0.04 0.16 -0.04 2.34 2.61 1xltF1 ILE 376 H -0.03 0.24 0.03 -0.55 8.25 7.95 1xltF1 ILE 376 HA -0.21 0.18 0.69 -0.75 4.18 4.08 1xltF1 ILE 376 HB -0.15 0.08 -0.32 -0.04 1.89 1.45 1xltF1 ILE 376 HG12 -0.55 -0.12 -0.15 -0.04 1.49 0.63 1xltF1 ILE 376 HG13 -0.52 0.07 -0.03 -0.04 1.21 0.69 1xltF1 ILE 376 HG23 -0.06 0.05 -0.33 -0.04 0.93 0.56 1xltF1 ILE 376 HD13 -0.30 0.01 -0.31 -0.04 0.88 0.23 1xltF1 ASN 377 H -0.03 0.48 0.22 -0.55 8.53 8.65 1xltF1 ASN 377 HA 0.11 -0.02 0.32 -0.75 4.76 4.42 1xltF1 ASN 377 HB2 0.06 0.13 -0.05 -0.04 2.88 2.98 1xltF1 ASN 377 HB3 0.06 0.07 -0.09 -0.04 2.79 2.79 1xltF1 ASN 377 HD21 0.09 0.18 0.10 -0.04 7.03 7.37 1xltF1 ASN 377 HD22 0.07 0.03 -0.02 -0.04 7.74 7.78 1xltF1 SER 378 H -0.07 0.02 -0.80 -0.55 8.46 7.06 1xltF1 SER 378 HA 0.01 0.12 0.50 -0.75 4.49 4.36 1xltF1 SER 378 HB2 -0.02 0.01 -0.04 -0.04 3.95 3.86 1xltF1 SER 378 HB3 -0.06 0.03 -0.11 -0.04 3.93 3.74 1xltF1 SER 379 H -0.24 0.60 -0.16 -0.55 8.46 8.11 1xltF1 SER 379 HA -0.12 0.07 0.34 -0.75 4.49 4.02 1xltF1 SER 379 HB2 -0.45 0.12 0.01 -0.04 3.95 3.59 1xltF1 SER 379 HB3 -0.26 0.00 -0.10 -0.04 3.93 3.54 1xltF1 PHE 380 H -0.23 0.17 -0.49 -0.55 8.34 7.24 1xltF1 PHE 380 HA -0.04 0.02 0.15 -0.75 4.62 4.00 1xltF1 PHE 380 HB2 -0.02 0.06 -0.03 -0.04 3.15 3.12 1xltF1 PHE 380 HB3 -0.02 0.07 -0.15 -0.04 3.06 2.91 1xltF1 PHE 380 HD2 -0.02 0.11 -0.07 -0.04 7.28 7.26 1xltF1 PHE 380 HE2 -0.01 -0.05 -0.14 -0.04 7.38 7.14 1xltF1 PHE 380 HZ -0.00 -0.02 -0.20 -0.04 7.32 7.06 1xltF1 GLN 381 H 0.08 0.18 -0.37 -0.55 8.47 7.82 1xltF1 GLN 381 HA 0.06 0.20 0.32 -0.75 4.36 4.19 1xltF1 GLN 381 HB2 0.02 -0.02 0.06 -0.04 2.15 2.16 1xltF1 GLN 381 HB3 0.02 0.01 0.03 -0.04 2.02 2.04 1xltF1 GLN 381 HG2 0.06 -0.05 0.02 -0.04 2.40 2.39 1xltF1 GLN 381 HG3 0.04 0.11 0.07 -0.04 2.39 2.57 1xltF1 GLN 381 HE21 0.02 -0.04 0.01 -0.04 6.97 6.92 1xltF1 GLN 381 HE22 0.02 0.05 0.05 -0.04 7.69 7.76 1xltF1 THR 382 H -0.00 0.11 -0.21 -0.55 8.28 7.63 1xltF1 THR 382 HA 0.00 0.10 0.45 -0.75 4.39 4.19 1xltF1 THR 382 HB -0.02 -0.04 0.12 -0.04 4.32 4.34 1xltF1 THR 382 HG23 -0.01 -0.02 -0.02 -0.04 1.22 1.13 1xltF1 ALA 383 H 0.04 0.33 -0.78 -0.55 8.40 7.45 1xltF1 ALA 383 HA -0.01 0.05 0.65 -0.75 4.34 4.28 1xltF1 ALA 383 HB3 0.07 0.03 -0.07 -0.04 1.41 1.40 1xltF1 ASP 384 H 0.01 0.36 0.34 -0.55 8.40 8.56 1xltF1 ASP 384 HA 0.02 0.14 1.12 -0.75 4.63 5.16 1xltF1 ASP 384 HB2 0.01 0.01 0.24 -0.04 2.71 2.93 1xltF1 ASP 384 HB3 0.01 0.08 0.10 -0.04 2.70 2.84 1xltF1 VAL 385 H 0.03 0.26 0.18 -0.55 8.24 8.16 1xltF1 VAL 385 HA 0.03 0.31 0.68 -0.75 4.13 4.39 1xltF1 VAL 385 HB 0.01 -0.01 0.07 -0.04 2.12 2.15 1xltF1 VAL 385 HG13 0.07 -0.04 -0.22 -0.04 0.97 0.74 1xltF1 VAL 385 HG23 0.02 0.01 -0.17 -0.04 0.95 0.77 1xltF1 ALA 386 H 0.01 0.43 0.19 -0.55 8.40 8.48 1xltF1 ALA 386 HA 0.08 0.11 0.88 -0.75 4.34 4.67 1xltF1 ALA 386 HB3 -0.04 0.00 0.09 -0.04 1.41 1.43 1xltF1 PHE 387 H 0.14 0.34 -0.04 -0.55 8.34 8.22 1xltF1 PHE 387 HA -0.10 0.17 0.64 -0.75 4.62 4.58 1xltF1 PHE 387 HB2 -0.07 0.04 -0.07 -0.04 3.15 3.01 1xltF1 PHE 387 HB3 -0.10 -0.10 0.10 -0.04 3.06 2.93 1xltF1 PHE 387 HD2 -0.06 -0.05 -0.10 -0.04 7.28 7.03 1xltF1 PHE 387 HE2 -0.03 -0.02 -0.14 -0.04 7.38 7.14 1xltF1 PHE 387 HZ -0.02 -0.01 -0.16 -0.04 7.32 7.08 1xltF1 VAL 388 H -0.35 0.59 0.24 -0.55 8.24 8.17 1xltF1 VAL 388 HA -0.17 0.05 0.61 -0.75 4.13 3.87 1xltF1 VAL 388 HB -0.84 0.19 0.19 -0.04 2.12 1.63 1xltF1 VAL 388 HG13 -0.20 -0.08 -0.15 -0.04 0.97 0.50 1xltF1 VAL 388 HG23 -0.45 0.02 -0.07 -0.04 0.95 0.40 1xltF1 ILE 389 H -0.09 0.50 0.23 -0.55 8.25 8.34 1xltF1 ILE 389 HA -0.22 0.13 1.01 -0.75 4.18 4.34 1xltF1 ILE 389 HB -0.24 0.13 -0.14 -0.04 1.89 1.60 1xltF1 ILE 389 HG12 -0.00 -0.15 -0.27 -0.04 1.49 1.03 1xltF1 ILE 389 HG13 -0.05 0.07 -0.02 -0.04 1.21 1.17 1xltF1 ILE 389 HG23 0.09 -0.00 0.02 -0.04 0.93 1.00 1xltF1 ILE 389 HD13 0.15 0.01 -0.09 -0.04 0.88 0.91 1xltF1 GLY 390 H -0.03 0.33 0.05 -0.55 8.43 8.24 1xltF1 GLY 390 HA2 0.01 0.13 0.33 -0.51 4.01 3.97 1xltF1 GLY 390 HA3 -0.02 -0.07 0.40 -0.51 4.01 3.82 1xltF1 ALA 391 H 0.06 0.21 -0.26 -0.55 8.40 7.86 1xltF1 ALA 391 HA 0.08 -0.01 0.95 -0.75 4.34 4.60 1xltF1 ALA 391 HB3 0.03 0.04 -0.10 -0.04 1.41 1.34 1xltF1 ASN 392 H 0.09 -0.05 0.02 -0.55 8.53 8.04 1xltF1 ASN 392 HA 0.25 0.24 0.48 -0.75 4.76 4.98 1xltF1 ASN 392 HB2 0.15 0.14 -0.27 -0.04 2.88 2.86 1xltF1 ASN 392 HB3 0.12 -0.28 0.12 -0.04 2.79 2.71 1xltF1 ASN 392 HD21 0.29 0.09 -0.03 -0.04 7.03 7.34 1xltF1 ASN 392 HD22 0.12 0.12 -0.12 -0.04 7.74 7.82 1xltF1 ASP 393 H 0.07 0.11 0.18 -0.55 8.40 8.22 1xltF1 ASP 393 HA 0.02 0.11 0.40 -0.75 4.63 4.41 1xltF1 ASP 393 HB2 0.01 -0.10 0.24 -0.04 2.71 2.82 1xltF1 ASP 393 HB3 0.00 0.21 0.04 -0.04 2.70 2.91 1xltF1 VAL 394 H -0.10 -0.03 -0.07 -0.55 8.24 7.49 1xltF1 VAL 394 HA -0.48 0.18 0.25 -0.75 4.13 3.33 1xltF1 VAL 394 HB -0.44 0.04 0.14 -0.04 2.12 1.82 1xltF1 VAL 394 HG13 -0.22 -0.03 0.05 -0.04 0.97 0.73 1xltF1 VAL 394 HG23 -0.02 -0.02 -0.21 -0.04 0.95 0.66 1xltF1 THR 395 H -0.03 0.33 -0.80 -0.55 8.28 7.24 1xltF1 THR 395 HA -0.05 0.22 1.03 -0.75 4.39 4.84 1xltF1 THR 395 HB -0.01 0.01 -0.03 -0.04 4.32 4.24 1xltF1 THR 395 HG23 -0.08 -0.03 -0.19 -0.04 1.22 0.87 1xltF1 ASN 396 H -0.03 0.30 0.21 -0.55 8.53 8.46 1xltF1 ASN 396 HA -0.10 0.01 0.37 -0.75 4.76 4.28 1xltF1 ASN 396 HB2 -0.04 -0.00 0.10 -0.04 2.88 2.90 1xltF1 ASN 396 HB3 -0.02 0.02 0.12 -0.04 2.79 2.87 1xltF1 ASN 396 HD21 -0.03 0.27 -0.48 -0.04 7.03 6.74 1xltF1 ASN 396 HD22 -0.02 -0.05 -0.25 -0.04 7.74 7.38 1xltF1 PRO 397 HA -0.01 0.15 0.33 -0.51 4.44 4.40 1xltF1 PRO 397 HB2 -0.01 -0.01 -0.05 -0.04 2.28 2.17 1xltF1 PRO 397 HB3 -0.01 0.09 0.06 -0.04 2.02 2.12 1xltF1 PRO 397 HG2 -0.05 0.06 -0.01 -0.04 2.03 1.98 1xltF1 PRO 397 HG3 -0.05 0.15 0.05 -0.04 2.03 2.14 1xltF1 PRO 397 HD2 -0.08 -0.04 0.13 -0.04 3.68 3.65 1xltF1 PRO 397 HD3 -0.09 0.15 0.14 -0.04 3.65 3.81 1xltF1 ALA 398 H -0.01 0.06 -0.51 -0.55 8.40 7.40 1xltF1 ALA 398 HA 0.05 0.00 0.38 -0.75 4.34 4.02 1xltF1 ALA 398 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 1xltF1 ALA 399 H 0.03 0.36 -0.51 -0.55 8.40 7.73 1xltF1 ALA 399 HA 0.07 -0.02 0.54 -0.75 4.34 4.19 1xltF1 ALA 399 HB3 -0.01 0.02 -0.15 -0.04 1.41 1.23 1xltF1 LYS 400 H 0.06 0.53 -0.38 -0.55 8.42 8.08 1xltF1 LYS 400 HA -0.04 0.19 0.78 -0.75 4.32 4.50 1xltF1 LYS 400 HB2 -0.00 -0.03 -0.14 -0.04 1.87 1.65 1xltF1 LYS 400 HB3 0.02 0.05 0.05 -0.04 1.79 1.86 1xltF1 LYS 400 HG2 0.02 0.00 0.15 -0.04 1.46 1.59 1xltF1 LYS 400 HG3 -0.01 0.03 0.07 -0.04 1.46 1.51 1xltF1 LYS 400 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1xltF1 LYS 400 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 1xltF1 LYS 400 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1xltF1 LYS 400 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 1xltF1 THR 401 H 0.25 0.13 -0.33 -0.55 8.28 7.78 1xltF1 THR 401 HA 0.14 0.18 0.63 -0.75 4.39 4.59 1xltF1 THR 401 HB 0.04 0.01 0.02 -0.04 4.32 4.36 1xltF1 THR 401 HG23 0.04 0.02 -0.27 -0.04 1.22 0.97 1xltF1 ASP 402 H 0.08 0.07 0.15 -0.55 8.40 8.16 1xltF1 ASP 402 HA -0.08 0.14 0.51 -0.75 4.63 4.45 1xltF1 ASP 402 HB2 -0.00 0.04 0.14 -0.04 2.71 2.85 1xltF1 ASP 402 HB3 0.03 -0.03 0.29 -0.04 2.70 2.95 1xltF1 PRO 403 HA -1.86 0.07 0.37 -0.51 4.44 2.51 1xltF1 PRO 403 HB2 -0.35 -0.01 0.02 -0.04 2.28 1.91 1xltF1 PRO 403 HB3 -0.70 0.04 0.10 -0.04 2.02 1.42 1xltF1 PRO 403 HG2 -0.28 -0.00 0.11 -0.04 2.03 1.82 1xltF1 PRO 403 HG3 -0.88 0.07 0.09 -0.04 2.03 1.27 1xltF1 PRO 403 HD2 -0.22 -0.01 0.25 -0.04 3.68 3.65 1xltF1 PRO 403 HD3 -0.20 0.72 0.71 -0.04 3.65 4.84 1xltF1 SER 404 H -0.16 0.04 -0.47 -0.55 8.46 7.32 1xltF1 SER 404 HA -0.07 0.15 0.48 -0.75 4.49 4.29 1xltF1 SER 404 HB2 -0.04 0.02 0.12 -0.04 3.95 4.01 1xltF1 SER 404 HB3 -0.07 -0.03 0.05 -0.04 3.93 3.85 1xltF1 SER 405 H -0.03 0.34 -0.48 -0.55 8.46 7.75 1xltF1 SER 405 HA 0.02 0.22 0.76 -0.75 4.49 4.73 1xltF1 SER 405 HB2 0.05 0.09 0.13 -0.04 3.95 4.18 1xltF1 SER 405 HB3 0.14 -0.17 0.12 -0.04 3.93 3.97 1xltF1 PRO 406 HA 0.03 0.14 0.36 -0.51 4.44 4.47 1xltF1 PRO 406 HB2 -0.01 0.01 0.17 -0.04 2.28 2.41 1xltF1 PRO 406 HB3 0.00 0.05 0.14 -0.04 2.02 2.17 1xltF1 PRO 406 HG2 0.02 -0.09 -0.09 -0.04 2.03 1.82 1xltF1 PRO 406 HG3 -0.00 0.15 0.05 -0.04 2.03 2.19 1xltF1 PRO 406 HD2 0.02 -0.03 0.19 -0.04 3.68 3.83 1xltF1 PRO 406 HD3 0.01 0.24 0.23 -0.04 3.65 4.09 1xltF1 ILE 407 H 0.08 -0.19 -1.16 -0.55 8.25 6.44 1xltF1 ILE 407 HA 0.06 0.21 0.77 -0.75 4.18 4.46 1xltF1 ILE 407 HB 0.05 -0.02 -0.06 -0.04 1.89 1.82 1xltF1 ILE 407 HG12 0.06 -0.05 -0.18 -0.04 1.49 1.27 1xltF1 ILE 407 HG13 0.07 0.14 -0.43 -0.04 1.21 0.95 1xltF1 ILE 407 HG23 0.04 -0.02 -0.27 -0.04 0.93 0.65 1xltF1 ILE 407 HD13 0.03 -0.05 -0.18 -0.04 0.88 0.64 1xltF1 TYR 408 H 0.17 -0.14 -0.09 -0.55 8.29 7.67 1xltF1 TYR 408 HA 0.01 -0.16 0.40 -0.75 4.56 4.06 1xltF1 TYR 408 HB2 0.01 0.15 0.10 -0.04 3.06 3.28 1xltF1 TYR 408 HB3 0.01 0.20 0.09 -0.04 2.98 3.24 1xltF1 TYR 408 HD2 0.01 -0.00 -0.32 -0.04 7.15 6.79 1xltF1 TYR 408 HE2 0.01 0.01 -0.18 -0.04 6.85 6.64 1xltF1 GLY 409 H -0.66 0.48 0.23 -0.55 8.43 7.94 1xltF1 GLY 409 HA2 -0.52 -0.03 0.39 -0.51 4.01 3.34 1xltF1 GLY 409 HA3 -0.27 0.13 0.71 -0.51 4.01 4.07 1xltF1 MET 410 H -0.08 0.22 -0.31 -0.55 8.47 7.75 1xltF1 MET 410 HA -0.01 0.09 0.58 -0.75 4.52 4.43 1xltF1 MET 410 HB2 0.03 0.05 0.04 -0.04 2.15 2.23 1xltF1 MET 410 HB3 0.02 -0.06 -0.05 -0.04 2.03 1.90 1xltF1 MET 410 HG2 0.11 0.24 -0.21 -0.04 2.63 2.73 1xltF1 MET 410 HG3 0.10 -0.07 0.07 -0.04 2.56 2.62 1xltF1 MET 410 HE3 0.10 -0.02 -0.01 -0.04 2.10 2.14 1xltF1 PRO 411 HA 0.03 0.15 0.58 -0.51 4.44 4.69 1xltF1 PRO 411 HB2 0.02 -0.03 -0.01 -0.04 2.28 2.22 1xltF1 PRO 411 HB3 0.00 0.08 0.07 -0.04 2.02 2.13 1xltF1 PRO 411 HG2 0.03 -0.08 0.08 -0.04 2.03 2.02 1xltF1 PRO 411 HG3 -0.03 0.02 0.08 -0.04 2.03 2.06 1xltF1 PRO 411 HD2 0.06 0.03 0.22 -0.04 3.68 3.95 1xltF1 PRO 411 HD3 0.00 0.22 0.18 -0.04 3.65 4.02 1xltF1 ILE 412 H 0.07 0.25 0.11 -0.55 8.25 8.13 1xltF1 ILE 412 HA 0.22 0.12 0.74 -0.75 4.18 4.50 1xltF1 ILE 412 HB 0.00 0.08 -0.32 -0.04 1.89 1.62 1xltF1 ILE 412 HG12 0.00 0.01 -0.36 -0.04 1.49 1.11 1xltF1 ILE 412 HG13 0.03 -0.05 -0.16 -0.04 1.21 0.99 1xltF1 ILE 412 HG23 0.01 0.03 -0.54 -0.04 0.93 0.38 1xltF1 ILE 412 HD13 -0.00 0.01 -0.31 -0.04 0.88 0.54 1xltF1 LEU 413 H 0.11 0.67 0.31 -0.55 8.37 8.91 1xltF1 LEU 413 HA 0.20 0.05 0.62 -0.75 4.35 4.46 1xltF1 LEU 413 HB2 0.02 -0.01 0.13 -0.04 1.64 1.74 1xltF1 LEU 413 HB3 0.18 0.03 -0.06 -0.04 1.64 1.75 1xltF1 LEU 413 HG 0.32 -0.05 0.01 -0.04 1.64 1.88 1xltF1 LEU 413 HD13 0.23 -0.00 -0.04 -0.04 0.93 1.07 1xltF1 LEU 413 HD23 0.30 0.00 -0.14 -0.04 0.89 1.01 1xltF1 ASP 414 H 0.06 0.20 0.14 -0.55 8.40 8.26 1xltF1 ASP 414 HA -0.16 0.13 0.46 -0.75 4.63 4.31 1xltF1 ASP 414 HB2 0.07 0.07 0.23 -0.04 2.71 3.03 1xltF1 ASP 414 HB3 -0.04 -0.04 0.17 -0.04 2.70 2.75 1xltF1 VAL 415 H -0.46 0.68 -0.04 -0.55 8.24 7.87 1xltF1 VAL 415 HA -0.96 0.07 0.24 -0.75 4.13 2.73 1xltF1 VAL 415 HB -0.33 0.03 0.04 -0.04 2.12 1.82 1xltF1 VAL 415 HG13 -0.40 0.01 -0.10 -0.04 0.97 0.44 1xltF1 VAL 415 HG23 -0.20 0.04 -0.12 -0.04 0.95 0.63 1xltF1 GLU 416 H -0.21 -0.08 -0.80 -0.55 8.60 6.97 1xltF1 GLU 416 HA -0.07 0.13 0.41 -0.75 4.29 4.01 1xltF1 GLU 416 HB2 -0.05 0.01 -0.06 -0.04 2.09 1.95 1xltF1 GLU 416 HB3 -0.03 0.04 -0.02 -0.04 1.99 1.93 1xltF1 GLU 416 HG2 -0.05 -0.01 -0.04 -0.04 2.34 2.20 1xltF1 GLU 416 HG3 -0.07 -0.03 -0.09 -0.04 2.34 2.11 1xltF1 LYS 417 H -0.09 0.13 -0.12 -0.55 8.42 7.79 1xltF1 LYS 417 HA 0.01 0.04 0.30 -0.75 4.32 3.92 1xltF1 LYS 417 HB2 0.10 -0.04 -0.20 -0.04 1.87 1.69 1xltF1 LYS 417 HB3 0.05 -0.02 -0.03 -0.04 1.79 1.75 1xltF1 LYS 417 HG2 0.01 0.01 -0.00 -0.04 1.46 1.43 1xltF1 LYS 417 HG3 -0.02 -0.12 0.09 -0.04 1.46 1.38 1xltF1 LYS 417 HD2 0.04 -0.06 0.04 -0.04 1.69 1.66 1xltF1 LYS 417 HD3 0.10 0.01 0.04 -0.04 1.68 1.79 1xltF1 LYS 417 HE2 0.05 0.03 0.01 -0.04 2.99 3.03 1xltF1 LYS 417 HE3 0.03 0.00 0.01 -0.04 2.99 2.99 1xltF1 ALA 418 H -0.04 -0.12 -0.90 -0.55 8.40 6.79 1xltF1 ALA 418 HA 0.08 0.39 0.33 -0.75 4.34 4.39 1xltF1 ALA 418 HB3 0.04 -0.07 -0.26 -0.04 1.41 1.08 1xltF1 GLY 419 H 0.03 0.20 0.11 -0.55 8.43 8.22 1xltF1 GLY 419 HA2 0.01 0.05 0.50 -0.51 4.01 4.06 1xltF1 GLY 419 HA3 0.02 -0.06 0.47 -0.51 4.01 3.92 1xltF1 THR 420 H 0.01 0.28 -0.04 -0.55 8.28 7.98 1xltF1 THR 420 HA 0.01 0.35 0.84 -0.75 4.39 4.84 1xltF1 THR 420 HB 0.02 0.01 -0.03 -0.04 4.32 4.28 1xltF1 THR 420 HG23 0.02 -0.03 0.13 -0.04 1.22 1.30 1xltF1 VAL 421 H 0.01 0.57 0.34 -0.55 8.24 8.61 1xltF1 VAL 421 HA -0.07 0.05 1.11 -0.75 4.13 4.46 1xltF1 VAL 421 HB 0.02 -0.04 0.10 -0.04 2.12 2.16 1xltF1 VAL 421 HG13 -0.34 -0.06 -0.16 -0.04 0.97 0.37 1xltF1 VAL 421 HG23 -0.07 0.01 -0.18 -0.04 0.95 0.68 1xltF1 LEU 422 H -0.14 0.45 0.28 -0.55 8.37 8.42 1xltF1 LEU 422 HA -0.04 0.41 1.10 -0.75 4.35 5.07 1xltF1 LEU 422 HB2 -0.06 -0.06 0.10 -0.04 1.64 1.58 1xltF1 LEU 422 HB3 -0.15 -0.02 -0.11 -0.04 1.64 1.32 1xltF1 LEU 422 HG 0.01 0.02 -0.13 -0.04 1.64 1.49 1xltF1 LEU 422 HD13 0.02 0.06 -0.43 -0.04 0.93 0.54 1xltF1 LEU 422 HD23 0.15 -0.01 -0.13 -0.04 0.89 0.86 1xltF1 PHE 423 H 0.10 0.41 0.32 -0.55 8.34 8.62 1xltF1 PHE 423 HA -0.15 0.27 1.03 -0.75 4.62 5.02 1xltF1 PHE 423 HB2 -0.09 0.04 0.14 -0.04 3.15 3.20 1xltF1 PHE 423 HB3 -0.05 -0.10 -0.02 -0.04 3.06 2.85 1xltF1 PHE 423 HD2 0.03 0.07 -0.08 -0.04 7.28 7.26 1xltF1 PHE 423 HE2 -0.03 0.01 -0.17 -0.04 7.38 7.15 1xltF1 PHE 423 HZ -0.16 -0.04 -0.16 -0.04 7.32 6.91 1xltF1 ILE 424 H -0.08 0.22 0.17 -0.55 8.25 8.01 1xltF1 ILE 424 HA -0.08 0.32 0.90 -0.75 4.18 4.58 1xltF1 ILE 424 HB -0.19 -0.21 0.25 -0.04 1.89 1.71 1xltF1 ILE 424 HG12 -0.17 0.12 -0.21 -0.04 1.49 1.19 1xltF1 ILE 424 HG13 -0.48 0.09 -0.40 -0.04 1.21 0.38 1xltF1 ILE 424 HG23 -0.03 0.02 -0.15 -0.04 0.93 0.73 1xltF1 ILE 424 HD13 -0.25 -0.02 -0.19 -0.04 0.88 0.38 1xltF1 LYS 425 H 0.02 0.29 -0.16 -0.55 8.42 8.02 1xltF1 LYS 425 HA 0.03 0.05 0.90 -0.75 4.32 4.55 1xltF1 LYS 425 HB2 0.01 -0.05 0.05 -0.04 1.87 1.84 1xltF1 LYS 425 HB3 0.07 -0.05 -0.07 -0.04 1.79 1.70 1xltF1 LYS 425 HG2 -0.00 -0.05 -0.02 -0.04 1.46 1.35 1xltF1 LYS 425 HG3 0.02 0.26 -0.12 -0.04 1.46 1.58 1xltF1 LYS 425 HD2 -0.13 -0.05 -0.03 -0.04 1.69 1.43 1xltF1 LYS 425 HD3 -0.69 0.11 -0.00 -0.04 1.68 1.06 1xltF1 LYS 425 HE2 0.02 -0.11 -0.10 -0.04 2.99 2.76 1xltF1 LYS 425 HE3 -0.13 -0.03 -0.07 -0.04 2.99 2.72 1xltF1 ARG 426 H 0.02 0.06 0.14 -0.55 8.46 8.13 1xltF1 ARG 426 HA 0.06 0.01 0.44 -0.75 4.34 4.10 1xltF1 ARG 426 HB2 -0.01 -0.05 0.11 -0.04 1.90 1.91 1xltF1 ARG 426 HB3 -0.02 0.05 -0.03 -0.04 1.80 1.76 1xltF1 ARG 426 HG2 0.01 -0.03 -0.18 -0.04 1.67 1.43 1xltF1 ARG 426 HG3 0.00 -0.04 0.05 -0.04 1.67 1.64 1xltF1 ARG 426 HD2 -0.01 0.05 -0.01 -0.04 3.22 3.21 1xltF1 ARG 426 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 1xltF1 SER 427 H -0.04 0.01 -0.15 -0.55 8.46 7.73 1xltF1 SER 427 HA -0.53 0.29 0.76 -0.75 4.49 4.26 1xltF1 SER 427 HB2 -0.23 0.02 0.20 -0.04 3.95 3.90 1xltF1 SER 427 HB3 -0.16 0.10 -0.10 -0.04 3.93 3.74 1xltF1 MET 428 H -0.21 0.15 0.14 -0.55 8.47 8.00 1xltF1 MET 428 HA -0.36 0.23 0.78 -0.75 4.52 4.41 1xltF1 MET 428 HB2 -0.11 -0.03 0.04 -0.04 2.15 2.01 1xltF1 MET 428 HB3 -0.09 0.01 0.13 -0.04 2.03 2.04 1xltF1 MET 428 HG2 -0.26 -0.08 -0.15 -0.04 2.63 2.10 1xltF1 MET 428 HG3 -0.00 0.03 -0.01 -0.04 2.56 2.53 1xltF1 MET 428 HE3 0.17 0.00 -0.00 -0.04 2.10 2.22 1xltF1 ALA 429 H -0.12 -0.12 -0.09 -0.55 8.40 7.52 1xltF1 ALA 429 HA -0.04 0.05 0.35 -0.75 4.34 3.95 1xltF1 ALA 429 HB3 -0.03 0.00 0.06 -0.04 1.41 1.39 1xltF1 SER 430 H 0.01 0.08 0.10 -0.55 8.46 8.10 1xltF1 SER 430 HA 0.07 0.17 0.43 -0.75 4.49 4.41 1xltF1 SER 430 HB2 0.04 -0.37 0.18 -0.04 3.95 3.76 1xltF1 SER 430 HB3 0.04 0.10 -0.10 -0.04 3.93 3.93 1xltF1 GLY 431 H 0.07 -0.01 0.12 -0.55 8.43 8.06 1xltF1 GLY 431 HA2 0.11 0.29 0.83 -0.51 4.01 4.73 1xltF1 GLY 431 HA3 0.11 -0.18 0.45 -0.51 4.01 3.88 1xltF1 TYR 432 H 0.20 0.05 0.25 -0.55 8.29 8.24 1xltF1 TYR 432 HA 0.02 0.20 0.35 -0.75 4.56 4.38 1xltF1 TYR 432 HB2 -0.01 0.01 0.17 -0.04 3.06 3.20 1xltF1 TYR 432 HB3 0.01 -0.10 0.20 -0.04 2.98 3.05 1xltF1 TYR 432 HD2 -0.01 -0.04 0.01 -0.04 7.15 7.07 1xltF1 TYR 432 HE2 -0.01 0.03 0.02 -0.04 6.85 6.85 1xltF1 ALA 433 H 0.08 -0.17 -0.03 -0.55 8.40 7.72 1xltF1 ALA 433 HA -0.17 0.30 0.67 -0.75 4.34 4.38 1xltF1 ALA 433 HB3 0.03 0.00 -0.02 -0.04 1.41 1.38 1xltF1 GLY 434 H -0.00 0.06 -0.55 -0.55 8.43 7.39 1xltF1 GLY 434 HA2 0.01 -0.04 0.25 -0.51 4.01 3.72 1xltF1 GLY 434 HA3 -0.02 0.15 0.31 -0.51 4.01 3.94 1xltF1 VAL 435 H 0.03 -0.08 -0.05 -0.55 8.24 7.59 1xltF1 VAL 435 HA 0.03 0.32 0.95 -0.75 4.13 4.67 1xltF1 VAL 435 HB 0.02 0.03 0.07 -0.04 2.12 2.20 1xltF1 VAL 435 HG13 0.01 0.03 -0.30 -0.04 0.97 0.68 1xltF1 VAL 435 HG23 0.02 -0.04 -0.31 -0.04 0.95 0.58 1xltF1 GLU 436 H 0.05 0.20 0.11 -0.55 8.60 8.42 1xltF1 GLU 436 HA 0.14 0.13 0.61 -0.75 4.29 4.42 1xltF1 GLU 436 HB2 0.09 0.00 0.10 -0.04 2.09 2.24 1xltF1 GLU 436 HB3 0.17 0.05 -0.14 -0.04 1.99 2.03 1xltF1 GLU 436 HG2 0.16 0.08 -0.03 -0.04 2.34 2.50 1xltF1 GLU 436 HG3 0.09 -0.05 -0.08 -0.04 2.34 2.26 1xltF1 ASN 437 H 0.15 0.26 0.13 -0.55 8.53 8.53 1xltF1 ASN 437 HA -0.23 0.09 0.75 -0.75 4.76 4.62 1xltF1 ASN 437 HB2 -0.37 0.04 0.08 -0.04 2.88 2.59 1xltF1 ASN 437 HB3 -2.41 0.02 0.20 -0.04 2.79 0.56 1xltF1 ASN 437 HD21 -0.10 0.04 -0.11 -0.04 7.03 6.81 1xltF1 ASN 437 HD22 -0.13 -0.05 -0.06 -0.04 7.74 7.46 1xltF1 GLU 438 H -0.13 0.24 0.13 -0.55 8.60 8.29 1xltF1 GLU 438 HA 0.09 0.12 0.28 -0.75 4.29 4.02 1xltF1 GLU 438 HB2 0.05 0.08 0.12 -0.04 2.09 2.31 1xltF1 GLU 438 HB3 0.02 0.03 0.09 -0.04 1.99 2.10 1xltF1 GLU 438 HG2 -0.08 -0.15 0.01 -0.04 2.34 2.08 1xltF1 GLU 438 HG3 -0.04 0.07 -0.20 -0.04 2.34 2.13 1xltF1 LEU 439 H -0.64 -0.07 -1.30 -0.55 8.37 5.81 1xltF1 LEU 439 HA -0.15 0.24 0.86 -0.75 4.35 4.55 1xltF1 LEU 439 HB2 -0.43 -0.07 -0.08 -0.04 1.64 1.02 1xltF1 LEU 439 HB3 -0.06 0.09 -0.05 -0.04 1.64 1.59 1xltF1 LEU 439 HG -0.14 -0.13 -0.17 -0.04 1.64 1.16 1xltF1 LEU 439 HD13 -0.02 0.02 -0.14 -0.04 0.93 0.74 1xltF1 LEU 439 HD23 -0.05 0.05 -0.09 -0.04 0.89 0.76 1xltF1 PHE 440 H -1.14 0.44 0.07 -0.55 8.34 7.17 1xltF1 PHE 440 HA -0.39 0.10 0.47 -0.75 4.62 4.04 1xltF1 PHE 440 HB2 -0.97 0.02 0.02 -0.04 3.15 2.18 1xltF1 PHE 440 HB3 -0.37 0.10 0.15 -0.04 3.06 2.90 1xltF1 PHE 440 HD2 -0.85 0.05 0.02 -0.04 7.28 6.46 1xltF1 PHE 440 HE2 -0.57 -0.12 0.05 -0.04 7.38 6.70 1xltF1 PHE 440 HZ -0.20 -0.08 0.02 -0.04 7.32 7.01 1xltF1 PHE 441 H -0.19 -0.10 -0.99 -0.55 8.34 6.50 1xltF1 PHE 441 HA 0.10 0.33 0.85 -0.75 4.62 5.14 1xltF1 PHE 441 HB2 0.00 0.03 -0.11 -0.04 3.15 3.04 1xltF1 PHE 441 HB3 0.02 -0.01 0.07 -0.04 3.06 3.10 1xltF1 PHE 441 HD2 0.06 0.10 -0.13 -0.04 7.28 7.26 1xltF1 PHE 441 HE2 0.07 -0.02 -0.11 -0.04 7.38 7.27 1xltF1 PHE 441 HZ 0.08 -0.05 -0.07 -0.04 7.32 7.24 1xltF1 ARG 442 H 0.04 0.27 -0.13 -0.55 8.46 8.09 1xltF1 ARG 442 HA 0.07 0.09 0.62 -0.75 4.34 4.37 1xltF1 ARG 442 HB2 0.03 0.13 0.13 -0.04 1.90 2.15 1xltF1 ARG 442 HB3 0.03 -0.05 0.04 -0.04 1.80 1.78 1xltF1 ARG 442 HG2 0.00 0.05 0.11 -0.04 1.67 1.79 1xltF1 ARG 442 HG3 0.00 -0.01 0.03 -0.04 1.67 1.65 1xltF1 ARG 442 HD2 0.02 0.01 0.05 -0.04 3.22 3.26 1xltF1 ARG 442 HD3 0.05 0.04 0.11 -0.04 3.22 3.37 1xltF1 ASN 443 H 0.05 0.12 0.16 -0.55 8.53 8.31 1xltF1 ASN 443 HA 0.06 0.19 0.52 -0.75 4.76 4.76 1xltF1 ASN 443 HB2 0.03 -0.05 0.16 -0.04 2.88 2.98 1xltF1 ASN 443 HB3 0.03 0.04 0.17 -0.04 2.79 2.99 1xltF1 ASN 443 HD21 0.03 -0.02 0.04 -0.04 7.03 7.03 1xltF1 ASN 443 HD22 0.03 -0.01 0.05 -0.04 7.74 7.77 1xltF1 ASN 444 H 0.04 -0.00 -0.64 -0.55 8.53 7.38 1xltF1 ASN 444 HA 0.03 0.18 0.78 -0.75 4.76 5.00 1xltF1 ASN 444 HB2 0.02 0.31 0.28 -0.04 2.88 3.44 1xltF1 ASN 444 HB3 0.02 -0.10 -0.06 -0.04 2.79 2.61 1xltF1 ASN 444 HD21 -0.01 0.10 0.06 -0.04 7.03 7.14 1xltF1 ASN 444 HD22 0.01 0.39 0.10 -0.04 7.74 8.20 1xltF1 THR 445 H 0.05 0.37 -0.04 -0.55 8.28 8.11 1xltF1 THR 445 HA 0.05 0.15 1.03 -0.75 4.39 4.87 1xltF1 THR 445 HB 0.08 0.12 0.02 -0.04 4.32 4.51 1xltF1 THR 445 HG23 0.19 0.02 -0.06 -0.04 1.22 1.33 1xltF1 MET 446 H 0.06 0.52 0.34 -0.55 8.47 8.84 1xltF1 MET 446 HA -0.01 0.46 0.76 -0.75 4.52 4.99 1xltF1 MET 446 HB2 0.01 0.07 -0.09 -0.04 2.15 2.10 1xltF1 MET 446 HB3 0.00 -0.10 -0.04 -0.04 2.03 1.86 1xltF1 MET 446 HG2 -0.05 -0.09 -0.48 -0.04 2.63 1.98 1xltF1 MET 446 HG3 -0.03 0.28 -0.25 -0.04 2.56 2.51 1xltF1 MET 446 HE3 0.02 -0.04 -0.21 -0.04 2.10 1.83 1xltF1 MET 447 H -0.15 0.44 0.05 -0.55 8.47 8.26 1xltF1 MET 447 HA -0.17 0.05 0.94 -0.75 4.52 4.59 1xltF1 MET 447 HB2 -1.04 -0.10 -0.02 -0.04 2.15 0.95 1xltF1 MET 447 HB3 -1.09 -0.06 0.03 -0.04 2.03 0.87 1xltF1 MET 447 HG2 -0.14 0.26 -0.14 -0.04 2.63 2.58 1xltF1 MET 447 HG3 -0.24 0.07 -0.05 -0.04 2.56 2.30 1xltF1 MET 447 HE3 -0.39 -0.03 -0.00 -0.04 2.10 1.63 1xltF1 LEU 448 H -0.23 0.75 0.26 -0.55 8.37 8.60 1xltF1 LEU 448 HA -0.12 0.12 0.75 -0.75 4.35 4.35 1xltF1 LEU 448 HB2 -0.10 0.03 0.08 -0.04 1.64 1.61 1xltF1 LEU 448 HB3 -0.04 -0.05 -0.02 -0.04 1.64 1.49 1xltF1 LEU 448 HG -0.08 0.04 -0.35 -0.04 1.64 1.21 1xltF1 LEU 448 HD13 -0.03 -0.00 -0.19 -0.04 0.93 0.66 1xltF1 LEU 448 HD23 -0.01 0.00 -0.23 -0.04 0.89 0.61 1xltF1 PHE 449 H -0.46 0.12 -0.27 -0.55 8.34 7.18 1xltF1 PHE 449 HA -0.04 0.26 0.39 -0.75 4.62 4.47 1xltF1 PHE 449 HB2 -0.02 -0.05 0.11 -0.04 3.15 3.15 1xltF1 PHE 449 HB3 -0.03 0.10 0.04 -0.04 3.06 3.12 1xltF1 PHE 449 HD2 -0.06 0.12 -0.06 -0.04 7.28 7.24 1xltF1 PHE 449 HE2 -0.14 0.12 -0.07 -0.04 7.38 7.25 1xltF1 PHE 449 HZ -0.12 0.11 -0.09 -0.04 7.32 7.17 1xltF1 GLY 450 H 0.13 0.34 0.05 -0.55 8.43 8.41 1xltF1 GLY 450 HA2 0.05 0.01 0.32 -0.51 4.01 3.88 1xltF1 GLY 450 HA3 0.05 0.12 0.51 -0.51 4.01 4.18 1xltF1 ASP 451 H 0.02 0.14 0.15 -0.55 8.40 8.17 1xltF1 ASP 451 HA 0.01 0.08 0.57 -0.75 4.63 4.53 1xltF1 ASP 451 HB2 0.01 0.12 0.14 -0.04 2.71 2.93 1xltF1 ASP 451 HB3 0.01 -0.04 0.20 -0.04 2.70 2.82 1xltF1 ALA 452 H -0.00 0.17 0.15 -0.55 8.40 8.17 1xltF1 ALA 452 HA 0.00 0.16 0.25 -0.75 4.34 4.00 1xltF1 ALA 452 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 1xltF1 LYS 453 H 0.01 0.05 -0.29 -0.55 8.42 7.64 1xltF1 LYS 453 HA 0.04 0.10 0.50 -0.75 4.32 4.21 1xltF1 LYS 453 HB2 0.02 -0.01 -0.22 -0.04 1.87 1.61 1xltF1 LYS 453 HB3 0.02 -0.02 -0.00 -0.04 1.79 1.75 1xltF1 LYS 453 HG2 0.04 -0.05 -0.15 -0.04 1.46 1.26 1xltF1 LYS 453 HG3 0.04 -0.02 -0.03 -0.04 1.46 1.41 1xltF1 LYS 453 HD2 0.04 0.29 -0.01 -0.04 1.69 1.97 1xltF1 LYS 453 HD3 0.03 -0.06 -0.04 -0.04 1.68 1.56 1xltF1 LYS 453 HE2 0.03 -0.06 -0.04 -0.04 2.99 2.89 1xltF1 LYS 453 HE3 0.06 -0.02 0.03 -0.04 2.99 3.02 1xltF1 LYS 454 H 0.02 0.05 -0.12 -0.55 8.42 7.83 1xltF1 LYS 454 HA 0.03 0.14 0.55 -0.75 4.32 4.27 1xltF1 LYS 454 HB2 0.02 0.06 0.05 -0.04 1.87 1.96 1xltF1 LYS 454 HB3 0.02 0.02 0.11 -0.04 1.79 1.90 1xltF1 LYS 454 HG2 0.02 -0.03 0.20 -0.04 1.46 1.61 1xltF1 LYS 454 HG3 0.02 0.10 -0.02 -0.04 1.46 1.53 1xltF1 LYS 454 HD2 0.02 0.08 0.03 -0.04 1.69 1.78 1xltF1 LYS 454 HD3 0.01 0.02 0.07 -0.04 1.68 1.75 1xltF1 LYS 454 HE2 0.02 0.10 0.07 -0.04 2.99 3.13 1xltF1 LYS 454 HE3 0.02 -0.56 0.19 -0.04 2.99 2.60 1xltF1 MET 455 H 0.03 0.45 -0.02 -0.55 8.47 8.39 1xltF1 MET 455 HA 0.04 0.00 0.22 -0.75 4.52 4.02 1xltF1 MET 455 HB2 0.03 -0.01 -0.15 -0.04 2.15 1.97 1xltF1 MET 455 HB3 0.03 0.00 -0.16 -0.04 2.03 1.87 1xltF1 MET 455 HG2 -0.00 0.14 -0.17 -0.04 2.63 2.56 1xltF1 MET 455 HG3 0.05 -0.02 -0.24 -0.04 2.56 2.30 1xltF1 MET 455 HE3 0.04 0.02 -0.23 -0.04 2.10 1.89 1xltF1 THR 456 H 0.07 0.20 -0.75 -0.55 8.28 7.25 1xltF1 THR 456 HA 0.14 0.07 0.39 -0.75 4.39 4.23 1xltF1 THR 456 HB 0.07 0.06 0.09 -0.04 4.32 4.50 1xltF1 THR 456 HG23 0.05 -0.02 -0.33 -0.04 1.22 0.88 1xltF1 GLU 457 H 0.04 0.40 0.04 -0.55 8.60 8.53 1xltF1 GLU 457 HA 0.02 0.02 0.40 -0.75 4.29 3.98 1xltF1 GLU 457 HB2 0.02 0.01 0.26 -0.04 2.09 2.34 1xltF1 GLU 457 HB3 0.02 -0.02 0.05 -0.04 1.99 2.00 1xltF1 GLU 457 HG2 0.03 -0.03 0.09 -0.04 2.34 2.39 1xltF1 GLU 457 HG3 0.04 0.13 0.25 -0.04 2.34 2.72 1xltF1 GLN 458 H 0.02 0.68 -0.17 -0.55 8.47 8.46 1xltF1 GLN 458 HA 0.01 0.01 0.33 -0.75 4.36 3.95 1xltF1 GLN 458 HB2 0.02 0.17 -0.02 -0.04 2.15 2.28 1xltF1 GLN 458 HB3 0.01 -0.08 0.02 -0.04 2.02 1.93 1xltF1 GLN 458 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 1xltF1 GLN 458 HG3 0.02 0.09 -0.20 -0.04 2.39 2.27 1xltF1 GLN 458 HE21 0.02 0.02 -0.04 -0.04 6.97 6.93 1xltF1 GLN 458 HE22 0.02 -0.08 -0.13 -0.04 7.69 7.46 1xltF1 ILE 459 H 0.03 0.39 -0.50 -0.55 8.25 7.62 1xltF1 ILE 459 HA -0.01 0.02 0.53 -0.75 4.18 3.96 1xltF1 ILE 459 HB 0.04 0.12 0.17 -0.04 1.89 2.18 1xltF1 ILE 459 HG12 0.05 0.03 0.07 -0.04 1.49 1.60 1xltF1 ILE 459 HG13 0.06 0.30 0.12 -0.04 1.21 1.66 1xltF1 ILE 459 HG23 -0.02 -0.02 -0.17 -0.04 0.93 0.68 1xltF1 ILE 459 HD13 0.22 -0.05 -0.14 -0.04 0.88 0.87 1xltF1 VAL 460 H -0.01 0.52 -0.07 -0.55 8.24 8.13 1xltF1 VAL 460 HA -0.04 0.12 0.55 -0.75 4.13 4.00 1xltF1 VAL 460 HB -0.01 0.05 0.09 -0.04 2.12 2.21 1xltF1 VAL 460 HG13 -0.02 -0.00 -0.07 -0.04 0.97 0.83 1xltF1 VAL 460 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.81 1xltF1 GLN 461 H -0.02 0.28 -0.41 -0.55 8.47 7.78 1xltF1 GLN 461 HA -0.02 0.08 0.53 -0.75 4.36 4.20 1xltF1 GLN 461 HB2 -0.01 0.14 0.20 -0.04 2.15 2.44 1xltF1 GLN 461 HB3 -0.02 -0.05 -0.04 -0.04 2.02 1.88 1xltF1 GLN 461 HG2 -0.00 0.06 -0.08 -0.04 2.40 2.34 1xltF1 GLN 461 HG3 -0.00 -0.08 -0.04 -0.04 2.39 2.23 1xltF1 GLN 461 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1xltF1 GLN 461 HE22 -0.01 0.01 -0.11 -0.04 7.69 7.54 1xltF1 ALA 462 H -0.05 0.45 -0.00 -0.55 8.40 8.25 1xltF1 ALA 462 HA -0.08 0.04 0.44 -0.75 4.34 3.98 1xltF1 ALA 462 HB3 -0.11 -0.01 0.05 -0.04 1.41 1.30 1xltF1 MET 463 H -0.07 0.06 -0.93 -0.55 8.47 6.98 1xltF1 MET 463 HA -0.13 0.16 0.70 -0.75 4.52 4.49 1xltF1 MET 463 HB2 -0.07 -0.01 0.07 -0.04 2.15 2.10 1xltF1 MET 463 HB3 -0.07 -0.01 0.12 -0.04 2.03 2.02 1xltF1 MET 463 HG2 -0.11 -0.00 0.03 -0.04 2.63 2.50 1xltF1 MET 463 HG3 -0.09 0.17 0.06 -0.04 2.56 2.66 1xltF1 MET 463 HE3 -0.07 0.00 -0.08 -0.04 2.10 1.92 1xltF1 ASN 464 H -0.06 0.24 -0.50 -0.55 8.53 7.66 1xltF1 ASN 464 HA -0.03 0.07 0.17 -0.75 4.76 4.21 1xltF1 ASN 464 HB2 -0.03 0.01 0.03 -0.04 2.88 2.84 1xltF1 ASN 464 HB3 -0.02 -0.06 0.06 -0.04 2.79 2.72 1xltF1 ASN 464 HD21 -0.02 -0.15 0.09 -0.04 7.03 6.91 1xltF1 ASN 464 HD22 -0.02 -0.07 0.07 -0.04 7.74 7.68