============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 12 0.900 2.137 45.285 -16.604 -99.200 -91.000 HIS 19 0.900 0.544 44.445 -6.000 -99.200 -91.000 PHE 30 1.000 -2.666 50.046 8.957 -99.200 -91.000 TYR 38 0.840 -2.244 43.778 22.712 -99.200 -91.000 TRP 44 1.040 -18.366 44.445 18.689 -99.200 -91.000 TRP6 44 1.020 -19.191 42.230 18.754 -99.200 -91.000 TYR 49 0.840 -30.114 48.197 17.037 -99.200 -91.000 TYR 65 0.840 -17.587 35.555 15.371 -99.200 -91.000 PHE 69 1.000 -11.499 41.001 24.804 -99.200 -91.000 TYR 70 0.840 -4.731 39.568 21.127 -99.200 -91.000 TYR 73 0.840 2.246 44.154 25.728 -99.200 -91.000 PHE 74 1.000 4.670 38.091 23.668 -99.200 -91.000 TYR 76 0.840 -5.600 31.789 28.682 -99.200 -91.000 TYR 83 0.840 -25.289 35.062 17.200 -99.200 -91.000 HIS 94 0.900 -35.209 38.453 24.939 -99.200 -91.000 PHE 98 1.000 -24.236 33.381 22.678 -99.200 -91.000 PHE 99 1.000 -14.656 35.156 26.908 -99.200 -91.000 TYR 106 0.840 3.140 34.863 20.993 -99.200 -91.000 TRP 112 1.040 -4.983 25.894 26.933 -99.200 -91.000 TRP6 112 1.020 -6.239 27.703 26.092 -99.200 -91.000 PHE 114 1.000 -10.734 32.167 29.633 -99.200 -91.000 HIS 131 0.900 -23.259 50.622 32.512 -99.200 -91.000 PHE 136 1.000 -20.274 32.912 31.203 -99.200 -91.000 PHE 145 1.000 -15.711 29.183 28.637 -99.200 -91.000 PHE 161 1.000 -25.856 41.138 28.553 -99.200 -91.000 TYR 172 0.840 -29.798 50.574 28.209 -99.200 -91.000 PHE 179 1.000 -19.724 53.515 22.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rf3A1 ASN 313 HA -0.01 0.06 0.22 -0.75 4.76 4.28 1rf3A1 ASN 313 HB2 -0.01 0.08 0.09 -0.04 2.88 3.00 1rf3A1 ASN 313 HB3 -0.01 -0.13 0.17 -0.04 2.79 2.78 1rf3A1 ASN 313 HD21 -0.01 0.04 0.00 -0.04 7.03 7.03 1rf3A1 ASN 313 HD22 -0.01 0.01 0.04 -0.04 7.74 7.75 1rf3A1 THR 314 H -0.01 0.21 0.10 -0.55 8.28 8.02 1rf3A1 THR 314 HA -0.01 0.11 0.47 -0.75 4.39 4.20 1rf3A1 THR 314 HB -0.01 0.07 0.15 -0.04 4.32 4.48 1rf3A1 THR 314 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.16 1rf3A1 GLY 315 H -0.01 0.31 -1.31 -0.55 8.43 6.87 1rf3A1 GLY 315 HA2 -0.02 0.00 0.22 -0.51 4.01 3.71 1rf3A1 GLY 315 HA3 -0.01 0.15 0.21 -0.51 4.01 3.85 1rf3A1 LEU 316 H -0.02 0.07 -0.99 -0.55 8.37 6.89 1rf3A1 LEU 316 HA -0.02 0.10 0.59 -0.75 4.35 4.27 1rf3A1 LEU 316 HB2 -0.02 -0.00 0.12 -0.04 1.64 1.70 1rf3A1 LEU 316 HB3 -0.02 -0.00 0.04 -0.04 1.64 1.62 1rf3A1 LEU 316 HG -0.01 0.04 0.01 -0.04 1.64 1.64 1rf3A1 LEU 316 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 1rf3A1 LEU 316 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 1rf3A1 LEU 317 H -0.03 0.58 0.24 -0.55 8.37 8.61 1rf3A1 LEU 317 HA -0.05 0.01 0.33 -0.75 4.35 3.88 1rf3A1 LEU 317 HB2 -0.03 0.17 0.22 -0.04 1.64 1.96 1rf3A1 LEU 317 HB3 -0.03 0.00 -0.05 -0.04 1.64 1.52 1rf3A1 LEU 317 HG -0.04 -0.01 0.11 -0.04 1.64 1.66 1rf3A1 LEU 317 HD13 -0.03 -0.01 0.07 -0.04 0.93 0.92 1rf3A1 LEU 317 HD23 -0.02 0.00 0.05 -0.04 0.89 0.88 1rf3A1 GLU 318 H -0.03 0.17 -0.60 -0.55 8.60 7.60 1rf3A1 GLU 318 HA -0.04 0.11 0.71 -0.75 4.29 4.31 1rf3A1 GLU 318 HB2 -0.02 0.10 -0.06 -0.04 2.09 2.07 1rf3A1 GLU 318 HB3 -0.02 0.00 0.05 -0.04 1.99 1.98 1rf3A1 GLU 318 HG2 -0.02 0.04 -0.05 -0.04 2.34 2.27 1rf3A1 GLU 318 HG3 -0.02 -0.03 -0.14 -0.04 2.34 2.11 1rf3A1 SER 319 H -0.03 0.26 -0.10 -0.55 8.46 8.04 1rf3A1 SER 319 HA -0.02 0.01 0.41 -0.75 4.49 4.13 1rf3A1 SER 319 HB2 -0.02 0.19 0.38 -0.04 3.95 4.45 1rf3A1 SER 319 HB3 -0.03 0.01 0.23 -0.04 3.93 4.10 1rf3A1 GLN 320 H -0.07 0.49 -0.19 -0.55 8.47 8.15 1rf3A1 GLN 320 HA -0.08 0.06 0.42 -0.75 4.36 4.00 1rf3A1 GLN 320 HB2 -0.11 0.03 0.03 -0.04 2.15 2.07 1rf3A1 GLN 320 HB3 -0.25 0.05 -0.00 -0.04 2.02 1.78 1rf3A1 GLN 320 HG2 -0.14 0.01 -0.02 -0.04 2.40 2.21 1rf3A1 GLN 320 HG3 -0.28 -0.01 -0.03 -0.04 2.39 2.03 1rf3A1 GLN 320 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 1rf3A1 GLN 320 HE22 0.01 0.01 -0.02 -0.04 7.69 7.66 1rf3A1 LEU 321 H -0.13 0.35 -0.16 -0.55 8.37 7.88 1rf3A1 LEU 321 HA -0.16 -0.00 0.37 -0.75 4.35 3.81 1rf3A1 LEU 321 HB2 -0.06 -0.01 0.37 -0.04 1.64 1.90 1rf3A1 LEU 321 HB3 -0.04 -0.01 0.03 -0.04 1.64 1.58 1rf3A1 LEU 321 HG -0.07 0.11 0.15 -0.04 1.64 1.79 1rf3A1 LEU 321 HD13 -0.03 -0.03 0.02 -0.04 0.93 0.85 1rf3A1 LEU 321 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.84 1rf3A1 SER 322 H -0.04 1.05 -0.05 -0.55 8.46 8.87 1rf3A1 SER 322 HA -0.01 -0.06 0.37 -0.75 4.49 4.05 1rf3A1 SER 322 HB2 -0.02 0.02 0.10 -0.04 3.95 4.00 1rf3A1 SER 322 HB3 -0.01 0.13 0.09 -0.04 3.93 4.09 1rf3A1 ARG 323 H -0.01 0.43 -0.32 -0.55 8.46 8.01 1rf3A1 ARG 323 HA 0.02 -0.05 0.50 -0.75 4.34 4.06 1rf3A1 ARG 323 HB2 0.01 0.19 0.34 -0.04 1.90 2.40 1rf3A1 ARG 323 HB3 0.13 0.00 0.06 -0.04 1.80 1.96 1rf3A1 ARG 323 HG2 0.02 -0.04 0.10 -0.04 1.67 1.71 1rf3A1 ARG 323 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 1rf3A1 ARG 323 HD2 0.05 -0.04 0.02 -0.04 3.22 3.20 1rf3A1 ARG 323 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 1rf3A1 HIS 324 H 0.12 0.73 -0.01 -0.55 8.41 8.71 1rf3A1 HIS 324 HA -0.05 -0.02 0.44 -0.75 4.63 4.25 1rf3A1 HIS 324 HB2 -0.03 0.19 0.22 -0.04 3.26 3.61 1rf3A1 HIS 324 HB3 -0.03 -0.07 -0.02 -0.04 3.20 3.04 1rf3A1 HIS 324 HD2 -0.02 -0.01 -0.02 -0.04 6.97 6.88 1rf3A1 HIS 324 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.64 1rf3A1 ASP 325 H 0.05 0.52 -0.10 -0.55 8.40 8.32 1rf3A1 ASP 325 HA 0.00 0.04 0.46 -0.75 4.63 4.38 1rf3A1 ASP 325 HB2 0.01 0.08 0.08 -0.04 2.71 2.83 1rf3A1 ASP 325 HB3 0.00 0.05 0.07 -0.04 2.70 2.77 1rf3A1 GLN 326 H -0.00 0.45 -0.01 -0.55 8.47 8.35 1rf3A1 GLN 326 HA -0.02 0.09 0.65 -0.75 4.36 4.32 1rf3A1 GLN 326 HB2 -0.01 0.05 0.13 -0.04 2.15 2.28 1rf3A1 GLN 326 HB3 -0.01 0.05 0.12 -0.04 2.02 2.13 1rf3A1 GLN 326 HG2 -0.02 -0.07 -0.03 -0.04 2.40 2.24 1rf3A1 GLN 326 HG3 -0.01 0.01 0.02 -0.04 2.39 2.37 1rf3A1 GLN 326 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 1rf3A1 GLN 326 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 1rf3A1 MET 327 H -0.04 0.43 0.04 -0.55 8.47 8.35 1rf3A1 MET 327 HA -0.08 0.01 0.41 -0.75 4.52 4.10 1rf3A1 MET 327 HB2 -0.06 0.04 0.17 -0.04 2.15 2.25 1rf3A1 MET 327 HB3 -0.12 0.13 0.12 -0.04 2.03 2.11 1rf3A1 MET 327 HG2 -0.13 0.00 -0.00 -0.04 2.63 2.46 1rf3A1 MET 327 HG3 -0.37 -0.02 -0.13 -0.04 2.56 2.00 1rf3A1 MET 327 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 1rf3A1 LEU 328 H -0.11 0.22 -0.76 -0.55 8.37 7.17 1rf3A1 LEU 328 HA -0.27 -0.02 0.43 -0.75 4.35 3.74 1rf3A1 LEU 328 HB2 -0.08 0.64 0.30 -0.04 1.64 2.46 1rf3A1 LEU 328 HB3 -0.05 0.22 0.22 -0.04 1.64 1.98 1rf3A1 LEU 328 HG -0.04 -0.05 -0.08 -0.04 1.64 1.43 1rf3A1 LEU 328 HD13 -0.08 -0.02 0.02 -0.04 0.93 0.81 1rf3A1 LEU 328 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 1rf3A1 SER 329 H -0.05 0.54 0.11 -0.55 8.46 8.51 1rf3A1 SER 329 HA -0.02 -0.01 0.40 -0.75 4.49 4.11 1rf3A1 SER 329 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.92 1rf3A1 SER 329 HB3 -0.02 0.04 0.17 -0.04 3.93 4.08 1rf3A1 VAL 330 H -0.05 0.77 -0.41 -0.55 8.24 8.00 1rf3A1 VAL 330 HA 0.02 -0.01 0.37 -0.75 4.13 3.75 1rf3A1 VAL 330 HB -0.04 0.39 0.25 -0.04 2.12 2.67 1rf3A1 VAL 330 HG13 0.19 -0.03 -0.11 -0.04 0.97 0.98 1rf3A1 VAL 330 HG23 0.00 0.00 -0.02 -0.04 0.95 0.90 1rf3A1 HIS 331 H 0.01 0.51 -0.03 -0.55 8.41 8.36 1rf3A1 HIS 331 HA -0.03 -0.08 0.52 -0.75 4.63 4.29 1rf3A1 HIS 331 HB2 -0.03 0.19 0.17 -0.04 3.26 3.56 1rf3A1 HIS 331 HB3 -0.03 -0.06 0.09 -0.04 3.20 3.16 1rf3A1 HIS 331 HD2 -0.04 -0.01 0.04 -0.04 6.97 6.91 1rf3A1 HIS 331 HE1 -0.03 -0.03 0.03 -0.04 7.75 7.68 1rf3A1 ASP 332 H 0.04 0.45 -0.30 -0.55 8.40 8.05 1rf3A1 ASP 332 HA 0.01 -0.00 0.32 -0.75 4.63 4.21 1rf3A1 ASP 332 HB2 0.00 0.06 0.11 -0.04 2.71 2.84 1rf3A1 ASP 332 HB3 -0.00 0.06 0.05 -0.04 2.70 2.77 1rf3A1 ILE 333 H 0.03 0.28 -1.00 -0.55 8.25 7.01 1rf3A1 ILE 333 HA -0.00 0.11 0.84 -0.75 4.18 4.38 1rf3A1 ILE 333 HB 0.01 0.21 0.28 -0.04 1.89 2.36 1rf3A1 ILE 333 HG12 0.00 0.36 -0.09 -0.04 1.49 1.72 1rf3A1 ILE 333 HG13 0.00 -0.09 -0.03 -0.04 1.21 1.05 1rf3A1 ILE 333 HG23 -0.00 -0.04 -0.05 -0.04 0.93 0.79 1rf3A1 ILE 333 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.81 1rf3A1 ARG 334 H 0.02 0.66 0.32 -0.55 8.46 8.90 1rf3A1 ARG 334 HA -0.02 0.01 0.46 -0.75 4.34 4.04 1rf3A1 ARG 334 HB2 -0.03 -0.07 0.30 -0.04 1.90 2.05 1rf3A1 ARG 334 HB3 -0.05 0.01 0.08 -0.04 1.80 1.80 1rf3A1 ARG 334 HG2 0.00 -0.02 0.08 -0.04 1.67 1.69 1rf3A1 ARG 334 HG3 0.04 0.05 -0.04 -0.04 1.67 1.68 1rf3A1 ARG 334 HD2 -0.03 0.00 0.02 -0.04 3.22 3.17 1rf3A1 ARG 334 HD3 -0.00 0.00 0.00 -0.04 3.22 3.18 1rf3A1 LEU 335 H -0.03 0.33 0.19 -0.55 8.37 8.32 1rf3A1 LEU 335 HA -0.08 -0.02 0.28 -0.75 4.35 3.77 1rf3A1 LEU 335 HB2 -0.03 -0.06 0.10 -0.04 1.64 1.61 1rf3A1 LEU 335 HB3 -0.02 0.07 -0.08 -0.04 1.64 1.56 1rf3A1 LEU 335 HG -0.07 0.01 -0.05 -0.04 1.64 1.49 1rf3A1 LEU 335 HD13 -0.08 -0.01 0.01 -0.04 0.93 0.81 1rf3A1 LEU 335 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.74 1rf3A1 ALA 336 H -0.02 0.02 -1.53 -0.55 8.40 6.31 1rf3A1 ALA 336 HA -0.04 0.03 0.52 -0.75 4.34 4.09 1rf3A1 ALA 336 HB3 -0.02 0.08 0.10 -0.04 1.41 1.53 1rf3A1 ASP 337 H -0.02 0.95 0.37 -0.55 8.40 9.16 1rf3A1 ASP 337 HA -0.02 -0.07 0.47 -0.75 4.63 4.26 1rf3A1 ASP 337 HB2 -0.02 0.07 0.23 -0.04 2.71 2.95 1rf3A1 ASP 337 HB3 -0.01 -0.06 0.07 -0.04 2.70 2.66 1rf3A1 MET 338 H -0.05 0.66 -0.29 -0.55 8.47 8.25 1rf3A1 MET 338 HA 0.00 -0.01 0.21 -0.75 4.52 3.97 1rf3A1 MET 338 HB2 -0.13 0.13 -0.11 -0.04 2.15 2.00 1rf3A1 MET 338 HB3 -0.20 -0.01 0.02 -0.04 2.03 1.80 1rf3A1 MET 338 HG2 -0.01 -0.02 -0.03 -0.04 2.63 2.53 1rf3A1 MET 338 HG3 -0.05 -0.02 -0.15 -0.04 2.56 2.31 1rf3A1 MET 338 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.01 1rf3A1 ASP 339 H -0.05 0.77 -0.93 -0.55 8.40 7.64 1rf3A1 ASP 339 HA -0.13 0.10 0.68 -0.75 4.63 4.52 1rf3A1 ASP 339 HB2 -0.03 0.10 0.26 -0.04 2.71 3.00 1rf3A1 ASP 339 HB3 -0.03 -0.13 0.04 -0.04 2.70 2.54 1rf3A1 LEU 340 H -0.00 0.27 0.18 -0.55 8.37 8.28 1rf3A1 LEU 340 HA 0.03 0.03 0.47 -0.75 4.35 4.12 1rf3A1 LEU 340 HB2 -0.00 0.05 0.22 -0.04 1.64 1.86 1rf3A1 LEU 340 HB3 -0.00 0.03 0.07 -0.04 1.64 1.70 1rf3A1 LEU 340 HG -0.01 -0.05 0.09 -0.04 1.64 1.63 1rf3A1 LEU 340 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 1rf3A1 LEU 340 HD23 -0.02 0.01 0.03 -0.04 0.89 0.86 1rf3A1 ARG 341 H 0.04 0.76 -0.06 -0.55 8.46 8.64 1rf3A1 ARG 341 HA 0.05 -0.05 0.35 -0.75 4.34 3.94 1rf3A1 ARG 341 HB2 0.05 0.16 -0.04 -0.04 1.90 2.03 1rf3A1 ARG 341 HB3 0.08 -0.02 0.14 -0.04 1.80 1.96 1rf3A1 ARG 341 HG2 0.02 -0.04 0.02 -0.04 1.67 1.62 1rf3A1 ARG 341 HG3 0.01 0.01 0.02 -0.04 1.67 1.67 1rf3A1 ARG 341 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.15 1rf3A1 ARG 341 HD3 0.01 -0.03 -0.10 -0.04 3.22 3.05 1rf3A1 PHE 342 H 0.17 0.22 -1.22 -0.55 8.34 6.97 1rf3A1 PHE 342 HA 0.00 0.14 0.77 -0.75 4.62 4.79 1rf3A1 PHE 342 HB2 -0.00 0.26 -0.01 -0.04 3.15 3.36 1rf3A1 PHE 342 HB3 0.00 -0.08 -0.04 -0.04 3.06 2.89 1rf3A1 PHE 342 HD2 0.00 0.02 -0.01 -0.04 7.28 7.25 1rf3A1 PHE 342 HE2 -0.00 -0.06 0.03 -0.04 7.38 7.30 1rf3A1 PHE 342 HZ -0.00 -0.07 0.03 -0.04 7.32 7.24 1rf3A1 GLN 343 H 0.10 0.39 0.18 -0.55 8.47 8.59 1rf3A1 GLN 343 HA 0.03 0.15 0.55 -0.75 4.36 4.34 1rf3A1 GLN 343 HB2 0.02 0.02 0.23 -0.04 2.15 2.37 1rf3A1 GLN 343 HB3 0.01 -0.04 0.04 -0.04 2.02 1.99 1rf3A1 GLN 343 HG2 0.03 -0.03 0.04 -0.04 2.40 2.40 1rf3A1 GLN 343 HG3 0.07 0.04 -0.01 -0.04 2.39 2.45 1rf3A1 GLN 343 HE21 0.03 -0.14 -0.30 -0.04 6.97 6.52 1rf3A1 GLN 343 HE22 0.07 0.02 -0.07 -0.04 7.69 7.66 1rf3A1 VAL 344 H 0.02 0.30 0.10 -0.55 8.24 8.11 1rf3A1 VAL 344 HA -0.02 0.02 0.37 -0.75 4.13 3.75 1rf3A1 VAL 344 HB 0.02 0.07 0.01 -0.04 2.12 2.18 1rf3A1 VAL 344 HG13 -0.03 0.01 0.06 -0.04 0.97 0.97 1rf3A1 VAL 344 HG23 0.03 -0.04 -0.00 -0.04 0.95 0.90 1rf3A1 LEU 345 H 0.02 0.16 -0.43 -0.55 8.37 7.57 1rf3A1 LEU 345 HA 0.06 0.04 0.40 -0.75 4.35 4.09 1rf3A1 LEU 345 HB2 0.02 -0.04 0.04 -0.04 1.64 1.62 1rf3A1 LEU 345 HB3 -0.08 0.12 0.06 -0.04 1.64 1.70 1rf3A1 LEU 345 HG 0.02 -0.03 0.06 -0.04 1.64 1.64 1rf3A1 LEU 345 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 1rf3A1 LEU 345 HD23 -0.12 0.01 0.11 -0.04 0.89 0.85 1rf3A1 GLU 346 H 0.01 0.30 -0.60 -0.55 8.60 7.77 1rf3A1 GLU 346 HA -0.04 0.03 0.56 -0.75 4.29 4.08 1rf3A1 GLU 346 HB2 -0.11 0.56 -0.06 -0.04 2.09 2.44 1rf3A1 GLU 346 HB3 -0.02 -0.11 0.15 -0.04 1.99 1.97 1rf3A1 GLU 346 HG2 -0.03 -0.09 0.18 -0.04 2.34 2.37 1rf3A1 GLU 346 HG3 -0.10 -0.00 0.15 -0.04 2.34 2.34 1rf3A1 THR 347 H 0.01 0.52 0.35 -0.55 8.28 8.61 1rf3A1 THR 347 HA 0.03 0.14 0.86 -0.75 4.39 4.67 1rf3A1 THR 347 HB -0.01 -0.06 0.25 -0.04 4.32 4.46 1rf3A1 THR 347 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 1rf3A1 ALA 348 H 0.06 0.00 -0.01 -0.55 8.40 7.90 1rf3A1 ALA 348 HA -0.01 0.07 0.46 -0.75 4.34 4.11 1rf3A1 ALA 348 HB3 0.19 0.02 0.06 -0.04 1.41 1.64 1rf3A1 SER 349 H -0.08 0.25 0.22 -0.55 8.46 8.30 1rf3A1 SER 349 HA 0.25 0.09 0.83 -0.75 4.49 4.90 1rf3A1 SER 349 HB2 0.10 0.06 -0.07 -0.04 3.95 4.00 1rf3A1 SER 349 HB3 0.20 0.07 0.19 -0.04 3.93 4.34 1rf3A1 TYR 350 H 0.48 0.15 0.13 -0.55 8.29 8.50 1rf3A1 TYR 350 HA 0.23 0.36 1.01 -0.75 4.56 5.41 1rf3A1 TYR 350 HB2 0.29 0.05 0.03 -0.04 3.06 3.40 1rf3A1 TYR 350 HB3 0.29 -0.19 0.10 -0.04 2.98 3.14 1rf3A1 TYR 350 HD2 0.21 -0.05 -0.17 -0.04 7.15 7.10 1rf3A1 TYR 350 HE2 -0.06 0.07 -0.10 -0.04 6.85 6.72 1rf3A1 ASN 351 H 0.22 0.02 0.02 -0.55 8.53 8.25 1rf3A1 ASN 351 HA 0.12 0.20 0.70 -0.75 4.76 5.03 1rf3A1 ASN 351 HB2 0.09 0.06 0.09 -0.04 2.88 3.08 1rf3A1 ASN 351 HB3 0.12 -0.03 0.06 -0.04 2.79 2.90 1rf3A1 ASN 351 HD21 0.10 -0.00 -0.04 -0.04 7.03 7.04 1rf3A1 ASN 351 HD22 0.10 0.03 -0.01 -0.04 7.74 7.82 1rf3A1 GLY 352 H 0.20 0.17 -0.13 -0.55 8.43 8.12 1rf3A1 GLY 352 HA2 0.11 -0.00 0.15 -0.51 4.01 3.76 1rf3A1 GLY 352 HA3 0.12 0.31 0.81 -0.51 4.01 4.73 1rf3A1 VAL 353 H 0.18 -0.06 -0.12 -0.55 8.24 7.69 1rf3A1 VAL 353 HA 0.19 0.28 0.71 -0.75 4.13 4.56 1rf3A1 VAL 353 HB 0.10 0.03 0.02 -0.04 2.12 2.23 1rf3A1 VAL 353 HG13 0.10 -0.02 -0.12 -0.04 0.97 0.89 1rf3A1 VAL 353 HG23 0.06 -0.07 0.08 -0.04 0.95 0.98 1rf3A1 LEU 354 H 0.04 0.20 0.14 -0.55 8.37 8.19 1rf3A1 LEU 354 HA -0.00 -0.01 0.35 -0.75 4.35 3.94 1rf3A1 LEU 354 HB2 -0.13 0.18 0.40 -0.04 1.64 2.05 1rf3A1 LEU 354 HB3 -0.85 -0.02 -0.45 -0.04 1.64 0.28 1rf3A1 LEU 354 HG -1.10 0.08 -0.03 -0.04 1.64 0.55 1rf3A1 LEU 354 HD13 -0.43 -0.04 -0.38 -0.04 0.93 0.04 1rf3A1 LEU 354 HD23 -0.12 -0.08 -0.01 -0.04 0.89 0.64 1rf3A1 ILE 355 H -0.01 0.25 0.11 -0.55 8.25 8.05 1rf3A1 ILE 355 HA 0.05 0.39 1.22 -0.75 4.18 5.09 1rf3A1 ILE 355 HB 0.10 -0.01 0.15 -0.04 1.89 2.09 1rf3A1 ILE 355 HG12 0.05 -0.13 -0.26 -0.04 1.49 1.11 1rf3A1 ILE 355 HG13 0.07 -0.00 -0.06 -0.04 1.21 1.18 1rf3A1 ILE 355 HG23 0.24 0.00 -0.14 -0.04 0.93 0.99 1rf3A1 ILE 355 HD13 0.03 0.12 -0.05 -0.04 0.88 0.94 1rf3A1 TRP 356 H 0.17 0.41 0.17 -0.55 7.97 8.17 1rf3A1 TRP 356 HA -0.08 0.06 0.72 -0.75 4.62 4.57 1rf3A1 TRP 356 HB2 -0.12 -0.01 0.03 -0.04 3.23 3.10 1rf3A1 TRP 356 HB3 -0.07 -0.06 0.14 -0.04 3.23 3.20 1rf3A1 TRP 356 HD1 -0.07 0.14 -0.20 -0.04 7.22 7.04 1rf3A1 TRP 356 HE1 -0.04 -0.01 -0.03 -0.04 10.20 10.08 1rf3A1 TRP 356 HE3 -0.04 -0.05 -0.20 -0.04 7.59 7.26 1rf3A1 TRP 356 HZ2 -0.02 -0.16 -0.12 -0.04 7.44 7.11 1rf3A1 TRP 356 HZ3 -0.02 -0.11 -0.71 -0.04 7.13 6.25 1rf3A1 TRP 356 HH2 -0.05 -0.01 -0.30 -0.04 7.19 6.79 1rf3A1 LYS 357 H 0.25 0.19 0.25 -0.55 8.42 8.55 1rf3A1 LYS 357 HA -0.23 0.13 0.88 -0.75 4.32 4.35 1rf3A1 LYS 357 HB2 -0.01 0.06 0.15 -0.04 1.87 2.03 1rf3A1 LYS 357 HB3 -0.09 -0.02 -0.01 -0.04 1.79 1.64 1rf3A1 LYS 357 HG2 -0.27 0.01 -0.05 -0.04 1.46 1.10 1rf3A1 LYS 357 HG3 -0.19 0.01 -0.01 -0.04 1.46 1.23 1rf3A1 LYS 357 HD2 -0.85 -0.04 0.12 -0.04 1.69 0.88 1rf3A1 LYS 357 HD3 -2.63 -0.01 -0.09 -0.04 1.68 -1.09 1rf3A1 LYS 357 HE2 -0.24 -0.02 -0.15 -0.04 2.99 2.54 1rf3A1 LYS 357 HE3 -0.41 -0.01 -0.19 -0.04 2.99 2.35 1rf3A1 ILE 358 H -0.30 0.38 0.23 -0.55 8.25 8.01 1rf3A1 ILE 358 HA 0.02 0.17 0.99 -0.75 4.18 4.61 1rf3A1 ILE 358 HB -0.17 0.01 0.12 -0.04 1.89 1.81 1rf3A1 ILE 358 HG12 0.18 0.10 -0.11 -0.04 1.49 1.63 1rf3A1 ILE 358 HG13 -0.41 -0.06 -0.70 -0.04 1.21 -0.00 1rf3A1 ILE 358 HG23 -0.04 -0.02 -0.21 -0.04 0.93 0.62 1rf3A1 ILE 358 HD13 -0.86 -0.02 -0.13 -0.04 0.88 -0.17 1rf3A1 ARG 359 H -0.02 0.18 0.15 -0.55 8.46 8.21 1rf3A1 ARG 359 HA -0.02 0.23 0.98 -0.75 4.34 4.78 1rf3A1 ARG 359 HB2 -0.00 -0.01 0.04 -0.04 1.90 1.89 1rf3A1 ARG 359 HB3 -0.00 0.06 0.19 -0.04 1.80 2.00 1rf3A1 ARG 359 HG2 -0.06 0.04 -0.01 -0.04 1.67 1.60 1rf3A1 ARG 359 HG3 -0.05 -0.07 -0.02 -0.04 1.67 1.49 1rf3A1 ARG 359 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 1rf3A1 ARG 359 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 1rf3A1 ASP 360 H 0.03 0.56 0.39 -0.55 8.40 8.83 1rf3A1 ASP 360 HA 0.04 -0.02 0.42 -0.75 4.63 4.31 1rf3A1 ASP 360 HB2 0.01 0.33 0.20 -0.04 2.71 3.20 1rf3A1 ASP 360 HB3 0.01 -0.16 0.24 -0.04 2.70 2.74 1rf3A1 TYR 361 H 0.15 0.24 -0.10 -0.55 8.29 8.02 1rf3A1 TYR 361 HA -0.03 0.14 0.23 -0.75 4.56 4.15 1rf3A1 TYR 361 HB2 -0.02 0.09 -0.16 -0.04 3.06 2.92 1rf3A1 TYR 361 HB3 -0.01 -0.12 0.02 -0.04 2.98 2.83 1rf3A1 TYR 361 HD2 -0.02 -0.01 -0.26 -0.04 7.15 6.82 1rf3A1 TYR 361 HE2 -0.01 0.03 -0.13 -0.04 6.85 6.70 1rf3A1 LYS 362 H 0.22 0.10 -0.05 -0.55 8.42 8.13 1rf3A1 LYS 362 HA 0.15 0.09 0.33 -0.75 4.32 4.14 1rf3A1 LYS 362 HB2 0.07 -0.07 0.06 -0.04 1.87 1.90 1rf3A1 LYS 362 HB3 0.06 0.08 -0.04 -0.04 1.79 1.85 1rf3A1 LYS 362 HG2 0.17 -0.06 0.06 -0.04 1.46 1.59 1rf3A1 LYS 362 HG3 0.07 0.03 0.04 -0.04 1.46 1.56 1rf3A1 LYS 362 HD2 0.06 0.03 0.01 -0.04 1.69 1.75 1rf3A1 LYS 362 HD3 0.12 0.01 0.02 -0.04 1.68 1.79 1rf3A1 LYS 362 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 1rf3A1 LYS 362 HE3 0.04 -0.00 0.01 -0.04 2.99 3.00 1rf3A1 ARG 363 H 0.02 0.04 -0.36 -0.55 8.46 7.60 1rf3A1 ARG 363 HA -0.01 0.03 0.39 -0.75 4.34 4.00 1rf3A1 ARG 363 HB2 0.00 -0.09 0.09 -0.04 1.90 1.87 1rf3A1 ARG 363 HB3 -0.02 0.13 0.08 -0.04 1.80 1.95 1rf3A1 ARG 363 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.64 1rf3A1 ARG 363 HG3 -0.00 0.01 0.02 -0.04 1.67 1.66 1rf3A1 ARG 363 HD2 -0.02 -0.02 -0.10 -0.04 3.22 3.03 1rf3A1 ARG 363 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 1rf3A1 ARG 364 H -0.06 0.76 0.02 -0.55 8.46 8.63 1rf3A1 ARG 364 HA -0.07 -0.04 0.29 -0.75 4.34 3.76 1rf3A1 ARG 364 HB2 -0.16 0.07 0.17 -0.04 1.90 1.94 1rf3A1 ARG 364 HB3 -0.19 -0.09 -0.09 -0.04 1.80 1.39 1rf3A1 ARG 364 HG2 -0.04 -0.05 -0.08 -0.04 1.67 1.46 1rf3A1 ARG 364 HG3 -0.04 -0.08 0.01 -0.04 1.67 1.52 1rf3A1 ARG 364 HD2 -0.03 -0.17 0.08 -0.04 3.22 3.06 1rf3A1 ARG 364 HD3 -0.02 0.25 0.09 -0.04 3.22 3.51 1rf3A1 LYS 365 H -0.27 1.06 -0.28 -0.55 8.42 8.38 1rf3A1 LYS 365 HA -0.28 -0.08 0.31 -0.75 4.32 3.51 1rf3A1 LYS 365 HB2 -0.41 -0.10 -0.03 -0.04 1.87 1.29 1rf3A1 LYS 365 HB3 -0.11 0.29 0.28 -0.04 1.79 2.21 1rf3A1 LYS 365 HG2 0.04 -0.06 0.02 -0.04 1.46 1.42 1rf3A1 LYS 365 HG3 -0.03 0.03 -0.14 -0.04 1.46 1.28 1rf3A1 LYS 365 HD2 -0.04 -0.01 -0.13 -0.04 1.69 1.47 1rf3A1 LYS 365 HD3 0.02 -0.03 -0.07 -0.04 1.68 1.56 1rf3A1 LYS 365 HE2 0.03 0.00 -0.05 -0.04 2.99 2.92 1rf3A1 LYS 365 HE3 0.05 0.05 -0.04 -0.04 2.99 3.01 1rf3A1 GLN 366 H -0.05 0.52 0.11 -0.55 8.47 8.49 1rf3A1 GLN 366 HA -0.02 -0.01 0.39 -0.75 4.36 3.97 1rf3A1 GLN 366 HB2 -0.02 -0.01 0.23 -0.04 2.15 2.31 1rf3A1 GLN 366 HB3 -0.01 -0.03 0.06 -0.04 2.02 2.00 1rf3A1 GLN 366 HG2 -0.01 0.37 0.22 -0.04 2.40 2.94 1rf3A1 GLN 366 HG3 -0.00 -0.06 0.05 -0.04 2.39 2.34 1rf3A1 GLN 366 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 1rf3A1 GLN 366 HE22 0.02 -0.02 0.03 -0.04 7.69 7.68 1rf3A1 GLU 367 H -0.04 0.38 0.02 -0.55 8.60 8.42 1rf3A1 GLU 367 HA -0.03 -0.08 0.36 -0.75 4.29 3.79 1rf3A1 GLU 367 HB2 -0.05 0.20 0.00 -0.04 2.09 2.20 1rf3A1 GLU 367 HB3 -0.03 -0.15 0.10 -0.04 1.99 1.86 1rf3A1 GLU 367 HG2 -0.02 -0.07 0.05 -0.04 2.34 2.26 1rf3A1 GLU 367 HG3 -0.03 0.22 0.04 -0.04 2.34 2.52 1rf3A1 ALA 368 H -0.06 0.41 -0.79 -0.55 8.40 7.41 1rf3A1 ALA 368 HA -0.06 0.44 0.84 -0.75 4.34 4.81 1rf3A1 ALA 368 HB3 -0.08 -0.00 0.18 -0.04 1.41 1.46 1rf3A1 VAL 369 H -0.04 0.43 0.32 -0.55 8.24 8.40 1rf3A1 VAL 369 HA -0.01 0.06 0.44 -0.75 4.13 3.87 1rf3A1 VAL 369 HB -0.00 -0.01 0.10 -0.04 2.12 2.17 1rf3A1 VAL 369 HG13 -0.02 0.03 0.06 -0.04 0.97 1.00 1rf3A1 VAL 369 HG23 -0.00 -0.02 -0.14 -0.04 0.95 0.74 1rf3A1 MET 370 H -0.02 0.40 -0.55 -0.55 8.47 7.74 1rf3A1 MET 370 HA -0.01 0.07 0.53 -0.75 4.52 4.35 1rf3A1 MET 370 HB2 -0.02 0.07 -0.21 -0.04 2.15 1.95 1rf3A1 MET 370 HB3 -0.02 -0.15 0.04 -0.04 2.03 1.86 1rf3A1 MET 370 HG2 -0.01 -0.06 -0.07 -0.04 2.63 2.45 1rf3A1 MET 370 HG3 -0.01 0.00 -0.06 -0.04 2.56 2.45 1rf3A1 MET 370 HE3 -0.01 -0.02 -0.09 -0.04 2.10 1.94 1rf3A1 GLY 371 H -0.03 0.50 0.02 -0.55 8.43 8.39 1rf3A1 GLY 371 HA2 -0.02 0.07 0.20 -0.51 4.01 3.75 1rf3A1 GLY 371 HA3 -0.01 0.15 0.76 -0.51 4.01 4.40 1rf3A1 LYS 372 H -0.02 0.04 0.06 -0.55 8.42 7.95 1rf3A1 LYS 372 HA -0.02 0.04 0.39 -0.75 4.32 3.97 1rf3A1 LYS 372 HB2 -0.02 -0.01 0.04 -0.04 1.87 1.84 1rf3A1 LYS 372 HB3 -0.02 -0.02 0.12 -0.04 1.79 1.83 1rf3A1 LYS 372 HG2 -0.02 0.05 0.28 -0.04 1.46 1.72 1rf3A1 LYS 372 HG3 -0.03 -0.05 0.19 -0.04 1.46 1.53 1rf3A1 LYS 372 HD2 -0.02 -0.06 0.08 -0.04 1.69 1.65 1rf3A1 LYS 372 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 1rf3A1 LYS 372 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.95 1rf3A1 LYS 372 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1rf3A1 THR 373 H -0.04 0.42 0.02 -0.55 8.28 8.14 1rf3A1 THR 373 HA -0.04 0.19 0.90 -0.75 4.39 4.68 1rf3A1 THR 373 HB -0.04 -0.03 -0.06 -0.04 4.32 4.14 1rf3A1 THR 373 HG23 -0.03 -0.02 -0.13 -0.04 1.22 1.00 1rf3A1 LEU 374 H -0.09 0.18 -0.10 -0.55 8.37 7.82 1rf3A1 LEU 374 HA -0.17 -0.05 0.39 -0.75 4.35 3.76 1rf3A1 LEU 374 HB2 -0.16 -0.05 0.10 -0.04 1.64 1.49 1rf3A1 LEU 374 HB3 -0.09 0.15 0.21 -0.04 1.64 1.87 1rf3A1 LEU 374 HG -0.06 0.02 -0.49 -0.04 1.64 1.06 1rf3A1 LEU 374 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.82 1rf3A1 LEU 374 HD23 -0.02 0.09 -0.03 -0.04 0.89 0.89 1rf3A1 SER 375 H -0.21 0.03 0.02 -0.55 8.46 7.75 1rf3A1 SER 375 HA -0.89 0.13 0.30 -0.75 4.49 3.28 1rf3A1 SER 375 HB2 -0.33 0.26 0.43 -0.04 3.95 4.27 1rf3A1 SER 375 HB3 -0.09 -0.10 -0.17 -0.04 3.93 3.53 1rf3A1 LEU 376 H -0.05 0.22 0.20 -0.55 8.37 8.20 1rf3A1 LEU 376 HA 0.19 0.10 0.61 -0.75 4.35 4.50 1rf3A1 LEU 376 HB2 0.50 -0.07 0.08 -0.04 1.64 2.11 1rf3A1 LEU 376 HB3 0.43 0.07 0.11 -0.04 1.64 2.21 1rf3A1 LEU 376 HG 0.03 -0.05 0.03 -0.04 1.64 1.60 1rf3A1 LEU 376 HD13 0.11 0.01 -0.02 -0.04 0.93 0.99 1rf3A1 LEU 376 HD23 0.03 -0.03 -0.14 -0.04 0.89 0.70 1rf3A1 TYR 377 H 0.14 0.07 0.14 -0.55 8.29 8.08 1rf3A1 TYR 377 HA -0.22 0.37 1.00 -0.75 4.56 4.95 1rf3A1 TYR 377 HB2 -0.20 -0.06 0.09 -0.04 3.06 2.86 1rf3A1 TYR 377 HB3 -0.26 -0.13 0.24 -0.04 2.98 2.79 1rf3A1 TYR 377 HD2 -0.06 -0.02 -0.13 -0.04 7.15 6.89 1rf3A1 TYR 377 HE2 -0.03 0.02 -0.09 -0.04 6.85 6.71 1rf3A1 SER 378 H -0.29 0.29 0.19 -0.55 8.46 8.10 1rf3A1 SER 378 HA -0.86 0.08 0.50 -0.75 4.49 3.45 1rf3A1 SER 378 HB2 -0.78 -0.06 0.14 -0.04 3.95 3.21 1rf3A1 SER 378 HB3 -2.85 0.14 -0.21 -0.04 3.93 0.97 1rf3A1 GLN 379 H -0.37 0.10 0.14 -0.55 8.47 7.80 1rf3A1 GLN 379 HA -0.14 0.03 0.38 -0.75 4.36 3.88 1rf3A1 GLN 379 HB2 -0.12 0.01 0.08 -0.04 2.15 2.07 1rf3A1 GLN 379 HB3 -0.08 0.07 -0.06 -0.04 2.02 1.90 1rf3A1 GLN 379 HG2 -0.08 -0.00 0.05 -0.04 2.40 2.33 1rf3A1 GLN 379 HG3 -0.20 -0.13 0.19 -0.04 2.39 2.21 1rf3A1 GLN 379 HE21 -0.01 0.07 0.17 -0.04 6.97 7.16 1rf3A1 GLN 379 HE22 -0.03 0.57 0.23 -0.04 7.69 8.42 1rf3A1 PRO 380 HA -0.08 0.21 0.60 -0.51 4.44 4.66 1rf3A1 PRO 380 HB2 -0.08 -0.06 0.19 -0.04 2.28 2.28 1rf3A1 PRO 380 HB3 -0.07 0.04 0.06 -0.04 2.02 2.01 1rf3A1 PRO 380 HG2 -0.03 -0.02 0.09 -0.04 2.03 2.03 1rf3A1 PRO 380 HG3 -0.07 0.10 0.11 -0.04 2.03 2.12 1rf3A1 PRO 380 HD2 -0.07 -0.02 0.21 -0.04 3.68 3.77 1rf3A1 PRO 380 HD3 -0.11 0.11 0.20 -0.04 3.65 3.81 1rf3A1 PHE 381 H 0.40 0.30 0.37 -0.55 8.34 8.86 1rf3A1 PHE 381 HA -0.66 -0.05 0.95 -0.75 4.62 4.12 1rf3A1 PHE 381 HB2 -0.14 0.08 0.20 -0.04 3.15 3.25 1rf3A1 PHE 381 HB3 -0.16 -0.03 0.11 -0.04 3.06 2.95 1rf3A1 PHE 381 HD2 -0.06 0.24 0.03 -0.04 7.28 7.45 1rf3A1 PHE 381 HE2 0.08 0.04 -0.29 -0.04 7.38 7.18 1rf3A1 PHE 381 HZ 0.31 -0.09 -0.19 -0.04 7.32 7.31 1rf3A1 TYR 382 H -0.52 0.29 0.32 -0.55 8.29 7.83 1rf3A1 TYR 382 HA -0.19 0.16 0.86 -0.75 4.56 4.64 1rf3A1 TYR 382 HB2 -0.09 -0.17 -0.09 -0.04 3.06 2.67 1rf3A1 TYR 382 HB3 -0.02 0.28 0.05 -0.04 2.98 3.25 1rf3A1 TYR 382 HD2 -0.64 -0.04 -0.07 -0.04 7.15 6.36 1rf3A1 TYR 382 HE2 -0.22 -0.06 -0.05 -0.04 6.85 6.49 1rf3A1 THR 383 H 0.18 0.29 0.06 -0.55 8.28 8.25 1rf3A1 THR 383 HA 0.11 0.14 0.47 -0.75 4.39 4.35 1rf3A1 THR 383 HB 0.11 0.07 0.11 -0.04 4.32 4.57 1rf3A1 THR 383 HG23 0.08 -0.00 -0.15 -0.04 1.22 1.11 1rf3A1 GLY 384 H 0.26 0.01 -0.48 -0.55 8.43 7.68 1rf3A1 GLY 384 HA2 0.12 0.01 0.40 -0.51 4.01 4.04 1rf3A1 GLY 384 HA3 0.09 0.20 0.86 -0.51 4.01 4.65 1rf3A1 TYR 385 H 0.18 0.14 0.10 -0.55 8.29 8.16 1rf3A1 TYR 385 HA 0.04 0.02 0.34 -0.75 4.56 4.20 1rf3A1 TYR 385 HB2 0.07 -0.01 0.06 -0.04 3.06 3.14 1rf3A1 TYR 385 HB3 -0.57 0.04 0.01 -0.04 2.98 2.43 1rf3A1 TYR 385 HD2 -0.02 -0.03 0.07 -0.04 7.15 7.13 1rf3A1 TYR 385 HE2 -0.16 -0.01 0.01 -0.04 6.85 6.64 1rf3A1 PHE 386 H 0.25 0.07 -0.28 -0.55 8.34 7.82 1rf3A1 PHE 386 HA -0.20 0.19 1.10 -0.75 4.62 4.95 1rf3A1 PHE 386 HB2 -0.13 0.01 0.16 -0.04 3.15 3.15 1rf3A1 PHE 386 HB3 -0.37 -0.02 0.17 -0.04 3.06 2.80 1rf3A1 PHE 386 HD2 -1.41 -0.03 -0.03 -0.04 7.28 5.76 1rf3A1 PHE 386 HE2 -0.18 -0.01 -0.03 -0.04 7.38 7.11 1rf3A1 PHE 386 HZ -0.11 -0.00 -0.03 -0.04 7.32 7.13 1rf3A1 GLY 387 H 0.10 0.29 -0.20 -0.55 8.43 8.07 1rf3A1 GLY 387 HA2 0.11 0.23 0.82 -0.51 4.01 4.66 1rf3A1 GLY 387 HA3 0.19 0.01 0.24 -0.51 4.01 3.94 1rf3A1 TYR 388 H 0.42 0.12 0.09 -0.55 8.29 8.37 1rf3A1 TYR 388 HA 0.19 0.12 0.50 -0.75 4.56 4.61 1rf3A1 TYR 388 HB2 0.13 -0.05 0.05 -0.04 3.06 3.15 1rf3A1 TYR 388 HB3 0.05 0.01 -0.03 -0.04 2.98 2.97 1rf3A1 TYR 388 HD2 0.03 -0.04 -0.01 -0.04 7.15 7.09 1rf3A1 TYR 388 HE2 -0.68 0.07 -0.07 -0.04 6.85 6.13 1rf3A1 LYS 389 H 0.21 0.24 0.01 -0.55 8.42 8.33 1rf3A1 LYS 389 HA 0.21 0.17 0.65 -0.75 4.32 4.60 1rf3A1 LYS 389 HB2 0.32 -0.01 -0.16 -0.04 1.87 1.98 1rf3A1 LYS 389 HB3 0.15 -0.04 -0.06 -0.04 1.79 1.80 1rf3A1 LYS 389 HG2 0.06 0.02 -0.22 -0.04 1.46 1.28 1rf3A1 LYS 389 HG3 0.40 0.04 -0.12 -0.04 1.46 1.73 1rf3A1 LYS 389 HD2 0.19 -0.08 -0.05 -0.04 1.69 1.71 1rf3A1 LYS 389 HD3 0.09 0.05 -0.21 -0.04 1.68 1.57 1rf3A1 LYS 389 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1rf3A1 LYS 389 HE3 0.18 -0.01 -0.00 -0.04 2.99 3.12 1rf3A1 MET 390 H -0.31 0.43 0.11 -0.55 8.47 8.16 1rf3A1 MET 390 HA -0.23 0.15 1.20 -0.75 4.52 4.89 1rf3A1 MET 390 HB2 -0.28 0.02 -0.01 -0.04 2.15 1.84 1rf3A1 MET 390 HB3 -0.65 0.00 0.13 -0.04 2.03 1.47 1rf3A1 MET 390 HG2 0.35 -0.01 -0.08 -0.04 2.63 2.85 1rf3A1 MET 390 HG3 -0.07 -0.08 -0.24 -0.04 2.56 2.14 1rf3A1 MET 390 HE3 -0.84 0.04 -0.18 -0.04 2.10 1.08 1rf3A1 CYS 391 H -0.34 0.64 0.44 -0.55 8.50 8.70 1rf3A1 CYS 391 HA 0.35 0.05 0.48 -0.75 4.58 4.71 1rf3A1 CYS 391 HB2 0.00 0.13 -0.09 -0.04 2.97 2.97 1rf3A1 CYS 391 HB3 -0.01 -0.05 -0.23 -0.04 2.97 2.65 1rf3A1 ALA 392 H 0.00 0.09 0.06 -0.55 8.40 8.01 1rf3A1 ALA 392 HA 0.23 0.36 0.95 -0.75 4.34 5.13 1rf3A1 ALA 392 HB3 0.51 -0.04 -0.04 -0.04 1.41 1.80 1rf3A1 ARG 393 H 0.38 0.37 0.08 -0.55 8.46 8.74 1rf3A1 ARG 393 HA 0.26 0.35 0.81 -0.75 4.34 5.01 1rf3A1 ARG 393 HB2 -0.42 0.02 -0.35 -0.04 1.90 1.11 1rf3A1 ARG 393 HB3 -0.03 -0.06 -0.06 -0.04 1.80 1.61 1rf3A1 ARG 393 HG2 0.28 -0.07 -0.31 -0.04 1.67 1.53 1rf3A1 ARG 393 HG3 -0.71 0.20 -0.22 -0.04 1.67 0.89 1rf3A1 ARG 393 HD2 -0.86 -0.01 -0.14 -0.04 3.22 2.17 1rf3A1 ARG 393 HD3 -0.20 -0.03 -0.13 -0.04 3.22 2.82 1rf3A1 VAL 394 H 0.71 0.27 0.06 -0.55 8.24 8.72 1rf3A1 VAL 394 HA 0.10 0.18 0.71 -0.75 4.13 4.37 1rf3A1 VAL 394 HB -0.76 0.02 -0.02 -0.04 2.12 1.31 1rf3A1 VAL 394 HG13 -0.06 -0.01 -0.06 -0.04 0.97 0.80 1rf3A1 VAL 394 HG23 -0.17 -0.03 -0.08 -0.04 0.95 0.63 1rf3A1 TYR 395 H 0.19 0.46 -0.01 -0.55 8.29 8.38 1rf3A1 TYR 395 HA -0.02 0.12 0.67 -0.75 4.56 4.58 1rf3A1 TYR 395 HB2 0.08 0.01 -0.05 -0.04 3.06 3.06 1rf3A1 TYR 395 HB3 0.02 -0.10 0.02 -0.04 2.98 2.88 1rf3A1 TYR 395 HD2 -0.04 -0.09 -0.77 -0.04 7.15 6.21 1rf3A1 TYR 395 HE2 -0.19 0.02 -0.17 -0.04 6.85 6.47 1rf3A1 LEU 396 H -0.04 0.12 -0.17 -0.55 8.37 7.74 1rf3A1 LEU 396 HA -0.03 0.01 0.29 -0.75 4.35 3.86 1rf3A1 LEU 396 HB2 -0.11 -0.01 0.03 -0.04 1.64 1.50 1rf3A1 LEU 396 HB3 -0.21 0.04 -0.07 -0.04 1.64 1.37 1rf3A1 LEU 396 HG -0.20 0.11 -0.21 -0.04 1.64 1.31 1rf3A1 LEU 396 HD13 -0.43 -0.00 -0.12 -0.04 0.93 0.34 1rf3A1 LEU 396 HD23 -0.12 -0.01 -0.08 -0.04 0.89 0.64 1rf3A1 ASN 397 H -0.02 0.03 -0.18 -0.55 8.53 7.81 1rf3A1 ASN 397 HA 0.03 -0.04 0.41 -0.75 4.76 4.40 1rf3A1 ASN 397 HB2 -0.01 -0.13 -0.04 -0.04 2.88 2.66 1rf3A1 ASN 397 HB3 0.02 0.05 -0.05 -0.04 2.79 2.76 1rf3A1 ASN 397 HD21 0.01 -0.18 -0.13 -0.04 7.03 6.69 1rf3A1 ASN 397 HD22 0.02 0.01 -0.16 -0.04 7.74 7.57 1rf3A1 GLY 398 H 0.12 -0.19 -0.22 -0.55 8.43 7.60 1rf3A1 GLY 398 HA2 0.17 -0.20 0.28 -0.51 4.01 3.74 1rf3A1 GLY 398 HA3 0.08 0.51 0.59 -0.51 4.01 4.68 1rf3A1 ASP 399 H 0.10 0.08 -0.07 -0.55 8.40 7.95 1rf3A1 ASP 399 HA 0.07 0.24 0.79 -0.75 4.63 4.99 1rf3A1 ASP 399 HB2 0.08 -0.03 0.15 -0.04 2.71 2.87 1rf3A1 ASP 399 HB3 0.28 0.09 -0.17 -0.04 2.70 2.86 1rf3A1 GLY 400 H 0.03 0.20 0.10 -0.55 8.43 8.21 1rf3A1 GLY 400 HA2 0.03 0.09 0.37 -0.51 4.01 4.00 1rf3A1 GLY 400 HA3 0.06 0.02 0.38 -0.51 4.01 3.96 1rf3A1 MET 401 H 0.06 0.09 0.20 -0.55 8.47 8.28 1rf3A1 MET 401 HA 0.02 0.16 0.66 -0.75 4.52 4.60 1rf3A1 MET 401 HB2 0.04 -0.03 0.16 -0.04 2.15 2.27 1rf3A1 MET 401 HB3 0.04 -0.01 0.10 -0.04 2.03 2.12 1rf3A1 MET 401 HG2 0.03 -0.00 0.07 -0.04 2.63 2.69 1rf3A1 MET 401 HG3 0.03 0.01 0.15 -0.04 2.56 2.70 1rf3A1 MET 401 HE3 0.01 0.01 0.05 -0.04 2.10 2.12 1rf3A1 GLY 402 H 0.01 1.08 -0.17 -0.55 8.43 8.80 1rf3A1 GLY 402 HA2 -0.15 0.09 0.68 -0.51 4.01 4.12 1rf3A1 GLY 402 HA3 -0.17 0.02 0.20 -0.51 4.01 3.55 1rf3A1 LYS 403 H -0.00 0.15 -0.36 -0.55 8.42 7.66 1rf3A1 LYS 403 HA 0.04 0.62 -0.39 -0.75 4.32 3.83 1rf3A1 LYS 403 HB2 0.02 -0.04 -0.03 -0.04 1.87 1.77 1rf3A1 LYS 403 HB3 0.00 -0.15 0.01 -0.04 1.79 1.62 1rf3A1 LYS 403 HG2 0.02 -0.05 -0.02 -0.04 1.46 1.36 1rf3A1 LYS 403 HG3 0.03 0.10 -0.09 -0.04 1.46 1.45 1rf3A1 LYS 403 HD2 0.07 0.12 0.46 -0.04 1.69 2.31 1rf3A1 LYS 403 HD3 0.05 -0.14 0.06 -0.04 1.68 1.61 1rf3A1 LYS 403 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.97 1rf3A1 LYS 403 HE3 0.05 0.09 -0.02 -0.04 2.99 3.08 1rf3A1 GLY 404 H -0.02 -0.06 -0.21 -0.55 8.43 7.59 1rf3A1 GLY 404 HA2 -0.00 0.11 0.47 -0.51 4.01 4.08 1rf3A1 GLY 404 HA3 -0.01 -0.10 0.27 -0.51 4.01 3.66 1rf3A1 THR 405 H -0.09 -0.11 -0.12 -0.55 8.28 7.41 1rf3A1 THR 405 HA -0.07 -0.09 0.33 -0.75 4.39 3.80 1rf3A1 THR 405 HB -0.53 -0.07 0.05 -0.04 4.32 3.73 1rf3A1 THR 405 HG23 -0.13 -0.01 0.04 -0.04 1.22 1.07 1rf3A1 HIS 406 H -0.32 0.54 0.03 -0.55 8.41 8.13 1rf3A1 HIS 406 HA 0.05 0.06 0.64 -0.75 4.63 4.62 1rf3A1 HIS 406 HB2 0.05 0.12 0.27 -0.04 3.26 3.66 1rf3A1 HIS 406 HB3 0.04 0.01 0.27 -0.04 3.20 3.48 1rf3A1 HIS 406 HD2 0.06 0.16 -0.34 -0.04 6.97 6.81 1rf3A1 HIS 406 HE1 0.02 0.00 -0.04 -0.04 7.75 7.69 1rf3A1 LEU 407 H 0.17 -0.14 0.27 -0.55 8.37 8.12 1rf3A1 LEU 407 HA 0.10 0.32 0.24 -0.75 4.35 4.26 1rf3A1 LEU 407 HB2 0.08 -0.07 0.14 -0.04 1.64 1.75 1rf3A1 LEU 407 HB3 0.07 0.38 0.19 -0.04 1.64 2.24 1rf3A1 LEU 407 HG -0.00 -0.08 -0.10 -0.04 1.64 1.41 1rf3A1 LEU 407 HD13 -0.06 -0.05 -0.08 -0.04 0.93 0.70 1rf3A1 LEU 407 HD23 -0.06 -0.02 -0.54 -0.04 0.89 0.23 1rf3A1 SER 408 H 0.15 0.18 0.04 -0.55 8.46 8.28 1rf3A1 SER 408 HA 0.16 0.45 0.78 -0.75 4.49 5.14 1rf3A1 SER 408 HB2 0.16 0.01 -0.11 -0.04 3.95 3.98 1rf3A1 SER 408 HB3 0.21 -0.10 -0.01 -0.04 3.93 3.99 1rf3A1 LEU 409 H 0.03 0.47 0.03 -0.55 8.37 8.35 1rf3A1 LEU 409 HA 0.20 0.11 0.63 -0.75 4.35 4.53 1rf3A1 LEU 409 HB2 -0.26 0.00 -0.28 -0.04 1.64 1.06 1rf3A1 LEU 409 HB3 -0.09 0.09 -0.11 -0.04 1.64 1.48 1rf3A1 LEU 409 HG -0.01 -0.00 -0.30 -0.04 1.64 1.28 1rf3A1 LEU 409 HD13 0.07 -0.20 -0.03 -0.04 0.93 0.73 1rf3A1 LEU 409 HD23 -0.53 -0.02 -0.22 -0.04 0.89 0.08 1rf3A1 PHE 410 H 0.35 0.28 0.13 -0.55 8.34 8.55 1rf3A1 PHE 410 HA 0.18 -0.02 0.86 -0.75 4.62 4.88 1rf3A1 PHE 410 HB2 0.02 -0.01 -0.13 -0.04 3.15 3.00 1rf3A1 PHE 410 HB3 0.09 0.30 -0.42 -0.04 3.06 2.99 1rf3A1 PHE 410 HD2 -0.02 0.02 -0.50 -0.04 7.28 6.74 1rf3A1 PHE 410 HE2 -0.13 -0.08 -0.15 -0.04 7.38 6.99 1rf3A1 PHE 410 HZ -0.12 -0.13 -0.12 -0.04 7.32 6.90 1rf3A1 PHE 411 H 0.48 0.53 0.45 -0.55 8.34 9.26 1rf3A1 PHE 411 HA 0.24 0.07 0.73 -0.75 4.62 4.91 1rf3A1 PHE 411 HB2 0.23 -0.09 0.06 -0.04 3.15 3.30 1rf3A1 PHE 411 HB3 0.40 0.10 0.08 -0.04 3.06 3.60 1rf3A1 PHE 411 HD2 0.43 -0.01 -0.07 -0.04 7.28 7.59 1rf3A1 PHE 411 HE2 0.25 0.00 -0.08 -0.04 7.38 7.51 1rf3A1 PHE 411 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.22 1rf3A1 VAL 412 H -1.47 0.11 0.27 -0.55 8.24 6.60 1rf3A1 VAL 412 HA -0.22 -0.01 0.38 -0.75 4.13 3.52 1rf3A1 VAL 412 HB -0.02 0.23 -0.22 -0.04 2.12 2.07 1rf3A1 VAL 412 HG13 -0.03 0.08 -0.43 -0.04 0.97 0.55 1rf3A1 VAL 412 HG23 -0.03 -0.01 -0.10 -0.04 0.95 0.77 1rf3A1 ILE 413 H -0.17 0.20 0.13 -0.55 8.25 7.86 1rf3A1 ILE 413 HA -0.19 0.18 1.10 -0.75 4.18 4.52 1rf3A1 ILE 413 HB 0.01 -0.03 0.11 -0.04 1.89 1.93 1rf3A1 ILE 413 HG12 -0.10 -0.11 -0.04 -0.04 1.49 1.19 1rf3A1 ILE 413 HG13 0.10 0.02 0.03 -0.04 1.21 1.33 1rf3A1 ILE 413 HG23 0.20 0.08 -0.04 -0.04 0.93 1.14 1rf3A1 ILE 413 HD13 -0.49 0.00 -0.10 -0.04 0.88 0.25 1rf3A1 MET 414 H -0.04 0.60 0.28 -0.55 8.47 8.76 1rf3A1 MET 414 HA -0.04 0.01 0.80 -0.75 4.52 4.54 1rf3A1 MET 414 HB2 0.01 -0.01 0.02 -0.04 2.15 2.13 1rf3A1 MET 414 HB3 -0.02 0.08 0.29 -0.04 2.03 2.34 1rf3A1 MET 414 HG2 -0.03 -0.03 -0.04 -0.04 2.63 2.49 1rf3A1 MET 414 HG3 -0.04 -0.05 -0.19 -0.04 2.56 2.24 1rf3A1 MET 414 HE3 -0.04 0.00 -0.06 -0.04 2.10 1.96 1rf3A1 ARG 415 H -0.03 0.45 0.24 -0.55 8.46 8.56 1rf3A1 ARG 415 HA -0.06 0.13 0.78 -0.75 4.34 4.43 1rf3A1 ARG 415 HB2 -0.09 0.08 -0.05 -0.04 1.90 1.80 1rf3A1 ARG 415 HB3 -0.08 -0.10 -0.24 -0.04 1.80 1.34 1rf3A1 ARG 415 HG2 -0.05 -0.10 0.22 -0.04 1.67 1.70 1rf3A1 ARG 415 HG3 -0.04 -0.04 -0.16 -0.04 1.67 1.38 1rf3A1 ARG 415 HD2 -0.07 0.01 -0.04 -0.04 3.22 3.08 1rf3A1 ARG 415 HD3 -0.06 0.59 0.20 -0.04 3.22 3.90 1rf3A1 GLY 416 H 0.01 0.14 0.08 -0.55 8.43 8.12 1rf3A1 GLY 416 HA2 0.02 0.25 0.86 -0.51 4.01 4.63 1rf3A1 GLY 416 HA3 0.06 -0.01 0.31 -0.51 4.01 3.86 1rf3A1 GLU 417 H -0.08 0.16 0.19 -0.55 8.60 8.32 1rf3A1 GLU 417 HA -0.17 0.24 0.72 -0.75 4.29 4.33 1rf3A1 GLU 417 HB2 -0.69 -0.00 0.10 -0.04 2.09 1.46 1rf3A1 GLU 417 HB3 -0.43 0.04 0.08 -0.04 1.99 1.64 1rf3A1 GLU 417 HG2 -0.11 -0.03 0.03 -0.04 2.34 2.19 1rf3A1 GLU 417 HG3 -0.14 0.02 0.02 -0.04 2.34 2.20 1rf3A1 TYR 418 H 0.01 0.05 0.09 -0.55 8.29 7.89 1rf3A1 TYR 418 HA 0.08 0.17 0.69 -0.75 4.56 4.74 1rf3A1 TYR 418 HB2 0.11 0.10 -0.07 -0.04 3.06 3.16 1rf3A1 TYR 418 HB3 0.16 0.09 0.10 -0.04 2.98 3.30 1rf3A1 TYR 418 HD2 0.07 0.02 0.04 -0.04 7.15 7.24 1rf3A1 TYR 418 HE2 0.06 0.02 0.00 -0.04 6.85 6.88 1rf3A1 ASP 419 H 0.08 -0.15 -0.38 -0.55 8.40 7.41 1rf3A1 ASP 419 HA 0.19 0.11 0.21 -0.75 4.63 4.38 1rf3A1 ASP 419 HB2 0.08 -0.18 0.10 -0.04 2.71 2.67 1rf3A1 ASP 419 HB3 0.02 0.33 -0.15 -0.04 2.70 2.86 1rf3A1 ALA 420 H 0.08 0.01 -0.97 -0.55 8.40 6.97 1rf3A1 ALA 420 HA 0.11 0.10 0.37 -0.75 4.34 4.17 1rf3A1 ALA 420 HB3 0.04 -0.01 -0.01 -0.04 1.41 1.39 1rf3A1 LEU 421 H 0.12 0.18 0.02 -0.55 8.37 8.14 1rf3A1 LEU 421 HA 0.10 0.01 0.38 -0.75 4.35 4.08 1rf3A1 LEU 421 HB2 0.09 0.07 0.07 -0.04 1.64 1.83 1rf3A1 LEU 421 HB3 0.06 -0.02 0.04 -0.04 1.64 1.68 1rf3A1 LEU 421 HG 0.10 -0.04 0.11 -0.04 1.64 1.77 1rf3A1 LEU 421 HD13 0.06 -0.01 0.04 -0.04 0.93 0.99 1rf3A1 LEU 421 HD23 0.06 -0.01 0.01 -0.04 0.89 0.90 1rf3A1 LEU 422 H 0.11 0.06 -0.48 -0.55 8.37 7.52 1rf3A1 LEU 422 HA -0.12 0.02 0.28 -0.75 4.35 3.78 1rf3A1 LEU 422 HB2 0.06 0.20 -0.09 -0.04 1.64 1.76 1rf3A1 LEU 422 HB3 -1.21 0.05 -0.15 -0.04 1.64 0.29 1rf3A1 LEU 422 HG -1.24 -0.03 -0.12 -0.04 1.64 0.21 1rf3A1 LEU 422 HD13 -0.04 0.03 -0.12 -0.04 0.93 0.76 1rf3A1 LEU 422 HD23 -0.45 -0.06 -0.52 -0.04 0.89 -0.18 1rf3A1 PRO 423 HA -0.05 0.07 0.68 -0.51 4.44 4.63 1rf3A1 PRO 423 HB2 -0.07 0.01 0.07 -0.04 2.28 2.25 1rf3A1 PRO 423 HB3 -0.02 -0.00 0.09 -0.04 2.02 2.04 1rf3A1 PRO 423 HG2 -0.00 0.00 0.06 -0.04 2.03 2.05 1rf3A1 PRO 423 HG3 -0.01 0.09 0.03 -0.04 2.03 2.10 1rf3A1 PRO 423 HD2 0.07 0.04 0.18 -0.04 3.68 3.93 1rf3A1 PRO 423 HD3 -0.04 0.09 0.16 -0.04 3.65 3.82 1rf3A1 TRP 424 H 0.18 0.14 0.21 -0.55 7.97 7.96 1rf3A1 TRP 424 HA 0.23 0.36 0.96 -0.75 4.62 5.42 1rf3A1 TRP 424 HB2 0.10 0.01 0.09 -0.04 3.23 3.39 1rf3A1 TRP 424 HB3 0.15 -0.31 0.19 -0.04 3.23 3.21 1rf3A1 TRP 424 HD1 0.07 0.02 0.03 -0.04 7.22 7.29 1rf3A1 TRP 424 HE1 -0.00 0.31 -0.07 -0.04 10.20 10.40 1rf3A1 TRP 424 HE3 0.27 0.02 -0.13 -0.04 7.59 7.71 1rf3A1 TRP 424 HZ2 -0.16 0.10 0.02 -0.04 7.44 7.36 1rf3A1 TRP 424 HZ3 0.24 -0.06 -0.14 -0.04 7.13 7.13 1rf3A1 TRP 424 HH2 0.02 -0.12 -0.04 -0.04 7.19 7.01 1rf3A1 PRO 425 HA 0.69 -0.00 0.45 -0.51 4.44 5.06 1rf3A1 PRO 425 HB2 0.38 -0.10 -0.21 -0.04 2.28 2.31 1rf3A1 PRO 425 HB3 0.32 -0.15 -0.03 -0.04 2.02 2.13 1rf3A1 PRO 425 HG2 0.15 0.19 -0.05 -0.04 2.03 2.28 1rf3A1 PRO 425 HG3 0.17 -0.04 0.04 -0.04 2.03 2.16 1rf3A1 PRO 425 HD2 0.13 0.12 0.36 -0.04 3.68 4.25 1rf3A1 PRO 425 HD3 0.19 0.03 0.14 -0.04 3.65 3.96 1rf3A1 PHE 426 H 0.62 0.34 0.18 -0.55 8.34 8.92 1rf3A1 PHE 426 HA -0.06 0.16 0.49 -0.75 4.62 4.45 1rf3A1 PHE 426 HB2 0.54 0.11 0.20 -0.04 3.15 3.96 1rf3A1 PHE 426 HB3 0.18 -0.09 0.04 -0.04 3.06 3.15 1rf3A1 PHE 426 HD2 -0.10 0.08 0.01 -0.04 7.28 7.22 1rf3A1 PHE 426 HE2 -0.46 0.04 -0.03 -0.04 7.38 6.89 1rf3A1 PHE 426 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 1rf3A1 LYS 427 H -1.38 0.07 0.02 -0.55 8.42 6.58 1rf3A1 LYS 427 HA -0.41 0.02 0.44 -0.75 4.32 3.62 1rf3A1 LYS 427 HB2 -0.22 -0.08 0.15 -0.04 1.87 1.68 1rf3A1 LYS 427 HB3 -0.17 0.25 0.14 -0.04 1.79 1.96 1rf3A1 LYS 427 HG2 -0.25 0.02 -0.32 -0.04 1.46 0.87 1rf3A1 LYS 427 HG3 -0.28 -0.02 0.11 -0.04 1.46 1.22 1rf3A1 LYS 427 HD2 -0.11 -0.01 -0.05 -0.04 1.69 1.49 1rf3A1 LYS 427 HD3 -0.11 -0.09 -0.02 -0.04 1.68 1.43 1rf3A1 LYS 427 HE2 -0.04 -0.04 -0.13 -0.04 2.99 2.74 1rf3A1 LYS 427 HE3 -0.03 0.36 -0.26 -0.04 2.99 3.02 1rf3A1 GLN 428 H -0.73 0.27 0.20 -0.55 8.47 7.66 1rf3A1 GLN 428 HA -0.34 0.10 0.71 -0.75 4.36 4.08 1rf3A1 GLN 428 HB2 -0.63 0.04 0.05 -0.04 2.15 1.56 1rf3A1 GLN 428 HB3 -0.29 -0.23 0.17 -0.04 2.02 1.63 1rf3A1 GLN 428 HG2 -1.07 -0.21 -0.79 -0.04 2.40 0.29 1rf3A1 GLN 428 HG3 -0.65 0.01 -0.10 -0.04 2.39 1.61 1rf3A1 GLN 428 HE21 -0.21 0.34 0.08 -0.04 6.97 7.14 1rf3A1 GLN 428 HE22 -0.39 -0.05 0.02 -0.04 7.69 7.23 1rf3A1 LYS 429 H -0.15 0.03 0.18 -0.55 8.42 7.92 1rf3A1 LYS 429 HA -0.09 0.23 0.43 -0.75 4.32 4.14 1rf3A1 LYS 429 HB2 -0.06 -0.02 0.09 -0.04 1.87 1.84 1rf3A1 LYS 429 HB3 -0.08 -0.03 0.12 -0.04 1.79 1.76 1rf3A1 LYS 429 HG2 -0.06 -0.16 -0.19 -0.04 1.46 1.01 1rf3A1 LYS 429 HG3 -0.05 0.28 -0.53 -0.04 1.46 1.12 1rf3A1 LYS 429 HD2 -0.03 -0.02 -0.09 -0.04 1.69 1.51 1rf3A1 LYS 429 HD3 -0.04 -0.04 -0.07 -0.04 1.68 1.50 1rf3A1 LYS 429 HE2 -0.00 0.08 -0.32 -0.04 2.99 2.71 1rf3A1 LYS 429 HE3 -0.01 -0.03 -0.10 -0.04 2.99 2.81 1rf3A1 VAL 430 H -0.13 0.02 0.13 -0.55 8.24 7.72 1rf3A1 VAL 430 HA -0.10 0.40 0.28 -0.75 4.13 3.96 1rf3A1 VAL 430 HB -0.32 -0.09 0.03 -0.04 2.12 1.70 1rf3A1 VAL 430 HG13 -0.61 0.05 -0.25 -0.04 0.97 0.12 1rf3A1 VAL 430 HG23 -0.40 0.01 0.10 -0.04 0.95 0.62 1rf3A1 THR 431 H -0.03 0.58 0.19 -0.55 8.28 8.48 1rf3A1 THR 431 HA -0.07 0.21 0.35 -0.75 4.39 4.12 1rf3A1 THR 431 HB 0.01 0.00 0.16 -0.04 4.32 4.45 1rf3A1 THR 431 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.06 1rf3A1 LEU 432 H -0.04 0.54 0.00 -0.55 8.37 8.32 1rf3A1 LEU 432 HA 0.07 0.06 0.73 -0.75 4.35 4.45 1rf3A1 LEU 432 HB2 0.08 -0.04 -0.09 -0.04 1.64 1.54 1rf3A1 LEU 432 HB3 0.10 -0.06 0.03 -0.04 1.64 1.66 1rf3A1 LEU 432 HG 0.30 -0.02 -0.11 -0.04 1.64 1.77 1rf3A1 LEU 432 HD13 0.11 -0.02 -0.20 -0.04 0.93 0.78 1rf3A1 LEU 432 HD23 -0.07 0.05 0.24 -0.04 0.89 1.08 1rf3A1 MET 433 H 0.03 0.75 0.41 -0.55 8.47 9.10 1rf3A1 MET 433 HA 0.44 0.04 0.91 -0.75 4.52 5.16 1rf3A1 MET 433 HB2 0.18 0.28 -0.01 -0.04 2.15 2.57 1rf3A1 MET 433 HB3 0.15 -0.15 -0.20 -0.04 2.03 1.80 1rf3A1 MET 433 HG2 0.04 0.28 0.27 -0.04 2.63 3.18 1rf3A1 MET 433 HG3 0.03 -0.09 -0.14 -0.04 2.56 2.32 1rf3A1 MET 433 HE3 0.14 -0.00 -0.10 -0.04 2.10 2.10 1rf3A1 LEU 434 H 0.08 0.33 0.21 -0.55 8.37 8.44 1rf3A1 LEU 434 HA -0.15 -0.02 0.65 -0.75 4.35 4.08 1rf3A1 LEU 434 HB2 -0.31 -0.07 0.12 -0.04 1.64 1.33 1rf3A1 LEU 434 HB3 -0.12 0.02 0.16 -0.04 1.64 1.66 1rf3A1 LEU 434 HG -0.21 -0.07 -0.02 -0.04 1.64 1.29 1rf3A1 LEU 434 HD13 -0.16 0.00 -0.09 -0.04 0.93 0.64 1rf3A1 LEU 434 HD23 -0.20 0.00 -0.06 -0.04 0.89 0.59 1rf3A1 MET 435 H -0.03 0.40 0.32 -0.55 8.47 8.61 1rf3A1 MET 435 HA -0.23 0.14 0.35 -0.75 4.52 4.03 1rf3A1 MET 435 HB2 -0.02 0.03 0.19 -0.04 2.15 2.31 1rf3A1 MET 435 HB3 -0.16 -0.34 0.19 -0.04 2.03 1.69 1rf3A1 MET 435 HG2 -0.06 0.09 -0.10 -0.04 2.63 2.51 1rf3A1 MET 435 HG3 -0.15 -0.05 -0.05 -0.04 2.56 2.28 1rf3A1 MET 435 HE3 -0.61 -0.02 -0.01 -0.04 2.10 1.42 1rf3A1 ASP 436 H -0.02 0.16 0.02 -0.55 8.40 8.01 1rf3A1 ASP 436 HA 0.21 0.14 0.49 -0.75 4.63 4.71 1rf3A1 ASP 436 HB2 0.49 0.28 -0.10 -0.04 2.71 3.34 1rf3A1 ASP 436 HB3 0.25 -0.17 0.13 -0.04 2.70 2.87 1rf3A1 GLN 437 H 0.01 0.32 0.10 -0.55 8.47 8.35 1rf3A1 GLN 437 HA -0.07 0.11 0.67 -0.75 4.36 4.31 1rf3A1 GLN 437 HB2 -0.07 0.04 0.17 -0.04 2.15 2.25 1rf3A1 GLN 437 HB3 -0.18 -0.03 0.08 -0.04 2.02 1.84 1rf3A1 GLN 437 HG2 0.03 0.06 0.06 -0.04 2.40 2.51 1rf3A1 GLN 437 HG3 0.01 0.03 -0.08 -0.04 2.39 2.30 1rf3A1 GLN 437 HE21 0.61 -0.06 -0.16 -0.04 6.97 7.32 1rf3A1 GLN 437 HE22 0.23 0.06 0.13 -0.04 7.69 8.08 1rf3A1 GLY 438 H -0.06 0.05 -0.48 -0.55 8.43 7.39 1rf3A1 GLY 438 HA2 -0.07 0.21 0.75 -0.51 4.01 4.39 1rf3A1 GLY 438 HA3 -0.11 -0.05 0.37 -0.51 4.01 3.70 1rf3A1 SER 439 H -0.06 -0.38 0.26 -0.55 8.46 7.73 1rf3A1 SER 439 HA -0.03 0.09 0.29 -0.75 4.49 4.09 1rf3A1 SER 439 HB2 -0.03 -0.00 0.21 -0.04 3.95 4.08 1rf3A1 SER 439 HB3 -0.03 0.31 0.26 -0.04 3.93 4.42 1rf3A1 SER 440 H -0.04 -0.41 0.29 -0.55 8.46 7.75 1rf3A1 SER 440 HA -0.03 0.26 0.76 -0.75 4.49 4.72 1rf3A1 SER 440 HB2 -0.06 -0.08 -0.05 -0.04 3.95 3.72 1rf3A1 SER 440 HB3 -0.04 0.07 0.07 -0.04 3.93 3.99 1rf3A1 ARG 441 H -0.01 -0.24 0.23 -0.55 8.46 7.88 1rf3A1 ARG 441 HA 0.15 0.06 0.44 -0.75 4.34 4.24 1rf3A1 ARG 441 HB2 -0.00 0.14 0.22 -0.04 1.90 2.22 1rf3A1 ARG 441 HB3 0.24 0.02 0.15 -0.04 1.80 2.17 1rf3A1 ARG 441 HG2 0.05 0.04 -0.05 -0.04 1.67 1.68 1rf3A1 ARG 441 HG3 0.01 -0.28 -0.40 -0.04 1.67 0.96 1rf3A1 ARG 441 HD2 0.00 0.14 -0.17 -0.04 3.22 3.15 1rf3A1 ARG 441 HD3 0.03 0.01 -0.07 -0.04 3.22 3.15 1rf3A1 ARG 442 H -0.03 0.01 -0.10 -0.55 8.46 7.79 1rf3A1 ARG 442 HA -0.14 0.27 0.78 -0.75 4.34 4.49 1rf3A1 ARG 442 HB2 -0.04 -0.08 -0.03 -0.04 1.90 1.71 1rf3A1 ARG 442 HB3 0.03 -0.02 0.18 -0.04 1.80 1.95 1rf3A1 ARG 442 HG2 -0.02 -0.03 0.02 -0.04 1.67 1.60 1rf3A1 ARG 442 HG3 -0.03 0.02 0.04 -0.04 1.67 1.66 1rf3A1 ARG 442 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.10 1rf3A1 ARG 442 HD3 -0.08 0.13 -0.03 -0.04 3.22 3.20 1rf3A1 HIS 443 H -0.46 0.14 -0.60 -0.55 8.41 6.94 1rf3A1 HIS 443 HA 0.38 -0.02 0.49 -0.75 4.63 4.74 1rf3A1 HIS 443 HB2 0.10 0.75 0.19 -0.04 3.26 4.27 1rf3A1 HIS 443 HB3 0.20 -0.18 -0.72 -0.04 3.20 2.45 1rf3A1 HIS 443 HD2 0.04 -0.15 -0.03 -0.04 6.97 6.78 1rf3A1 HIS 443 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.68 1rf3A1 LEU 444 H 0.04 0.05 0.24 -0.55 8.37 8.15 1rf3A1 LEU 444 HA 0.03 0.02 0.34 -0.75 4.35 3.99 1rf3A1 LEU 444 HB2 -0.04 -0.01 0.19 -0.04 1.64 1.73 1rf3A1 LEU 444 HB3 0.14 -0.08 0.05 -0.04 1.64 1.71 1rf3A1 LEU 444 HG -0.06 0.01 0.06 -0.04 1.64 1.62 1rf3A1 LEU 444 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 1rf3A1 LEU 444 HD23 -0.28 -0.03 -0.03 -0.04 0.89 0.50 1rf3A1 GLY 445 H -0.03 0.24 0.26 -0.55 8.43 8.35 1rf3A1 GLY 445 HA2 0.39 0.06 0.66 -0.51 4.01 4.61 1rf3A1 GLY 445 HA3 0.14 0.07 0.31 -0.51 4.01 4.02 1rf3A1 ASP 446 H 0.04 0.49 0.11 -0.55 8.40 8.49 1rf3A1 ASP 446 HA -0.10 -0.02 0.41 -0.75 4.63 4.16 1rf3A1 ASP 446 HB2 -0.24 0.17 0.26 -0.04 2.71 2.87 1rf3A1 ASP 446 HB3 -0.42 -0.02 -0.19 -0.04 2.70 2.03 1rf3A1 ALA 447 H -0.10 0.19 0.20 -0.55 8.40 8.14 1rf3A1 ALA 447 HA -0.34 0.41 0.94 -0.75 4.34 4.61 1rf3A1 ALA 447 HB3 -0.10 -0.09 -0.18 -0.04 1.41 1.01 1rf3A1 PHE 448 H -0.22 0.21 0.18 -0.55 8.34 7.96 1rf3A1 PHE 448 HA -0.05 0.15 0.61 -0.75 4.62 4.57 1rf3A1 PHE 448 HB2 -0.03 -0.11 0.16 -0.04 3.15 3.13 1rf3A1 PHE 448 HB3 -0.03 0.10 -0.10 -0.04 3.06 2.99 1rf3A1 PHE 448 HD2 -0.04 0.02 -0.48 -0.04 7.28 6.74 1rf3A1 PHE 448 HE2 0.09 -0.02 -0.26 -0.04 7.38 7.14 1rf3A1 PHE 448 HZ 0.31 0.01 -0.24 -0.04 7.32 7.36 1rf3A1 LYS 449 H 0.08 0.20 0.11 -0.55 8.42 8.26 1rf3A1 LYS 449 HA -0.05 0.22 0.84 -0.75 4.32 4.59 1rf3A1 LYS 449 HB2 -0.06 -0.04 0.01 -0.04 1.87 1.74 1rf3A1 LYS 449 HB3 -0.11 0.13 -0.09 -0.04 1.79 1.68 1rf3A1 LYS 449 HG2 -0.01 -0.09 -0.38 -0.04 1.46 0.94 1rf3A1 LYS 449 HG3 -0.04 0.01 -0.09 -0.04 1.46 1.29 1rf3A1 LYS 449 HD2 -0.10 0.04 -0.09 -0.04 1.69 1.49 1rf3A1 LYS 449 HD3 -0.07 -0.04 -0.11 -0.04 1.68 1.42 1rf3A1 LYS 449 HE2 -0.11 0.08 -0.05 -0.04 2.99 2.87 1rf3A1 LYS 449 HE3 -0.11 0.02 -0.06 -0.04 2.99 2.80 1rf3A1 PRO 450 HA -0.88 0.03 0.44 -0.51 4.44 3.51 1rf3A1 PRO 450 HB2 -0.39 0.25 -0.15 -0.04 2.28 1.94 1rf3A1 PRO 450 HB3 -1.29 0.00 -0.15 -0.04 2.02 0.54 1rf3A1 PRO 450 HG2 -0.59 -0.30 0.06 -0.04 2.03 1.16 1rf3A1 PRO 450 HG3 -0.60 0.12 -0.04 -0.04 2.03 1.47 1rf3A1 PRO 450 HD2 -0.30 0.09 0.14 -0.04 3.68 3.58 1rf3A1 PRO 450 HD3 -0.21 0.27 0.12 -0.04 3.65 3.79 1rf3A1 ASP 451 H -0.08 0.15 0.12 -0.55 8.40 8.04 1rf3A1 ASP 451 HA -0.05 0.20 0.72 -0.75 4.63 4.75 1rf3A1 ASP 451 HB2 0.03 -0.10 0.14 -0.04 2.71 2.74 1rf3A1 ASP 451 HB3 -0.02 -0.01 0.06 -0.04 2.70 2.69 1rf3A1 PRO 452 HA 0.13 0.01 0.26 -0.51 4.44 4.34 1rf3A1 PRO 452 HB2 0.06 0.02 -0.02 -0.04 2.28 2.30 1rf3A1 PRO 452 HB3 0.07 0.11 0.09 -0.04 2.02 2.24 1rf3A1 PRO 452 HG2 0.02 -0.14 0.09 -0.04 2.03 1.96 1rf3A1 PRO 452 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 1rf3A1 PRO 452 HD2 -0.02 0.03 0.29 -0.04 3.68 3.94 1rf3A1 PRO 452 HD3 -0.02 0.33 0.19 -0.04 3.65 4.12 1rf3A1 ASN 453 H 0.04 0.05 -0.21 -0.55 8.53 7.86 1rf3A1 ASN 453 HA 0.05 0.02 0.31 -0.75 4.76 4.38 1rf3A1 ASN 453 HB2 0.03 0.00 0.08 -0.04 2.88 2.94 1rf3A1 ASN 453 HB3 0.03 -0.09 0.07 -0.04 2.79 2.76 1rf3A1 ASN 453 HD21 0.02 -0.01 -0.06 -0.04 7.03 6.94 1rf3A1 ASN 453 HD22 0.02 -0.04 -0.02 -0.04 7.74 7.66 1rf3A1 SER 454 H 0.06 0.04 -0.10 -0.55 8.46 7.91 1rf3A1 SER 454 HA 0.05 -0.03 0.48 -0.75 4.49 4.24 1rf3A1 SER 454 HB2 0.04 -0.07 0.11 -0.04 3.95 4.00 1rf3A1 SER 454 HB3 0.08 0.02 0.05 -0.04 3.93 4.04 1rf3A1 SER 455 H 0.05 0.08 0.25 -0.55 8.46 8.29 1rf3A1 SER 455 HA 0.08 0.01 0.53 -0.75 4.49 4.36 1rf3A1 SER 455 HB2 0.02 -0.03 0.08 -0.04 3.95 3.98 1rf3A1 SER 455 HB3 0.04 0.07 0.17 -0.04 3.93 4.17 1rf3A1 SER 456 H 0.11 -0.23 0.37 -0.55 8.46 8.15 1rf3A1 SER 456 HA -0.08 -0.03 0.43 -0.75 4.49 4.06 1rf3A1 SER 456 HB2 -0.05 0.20 -0.11 -0.04 3.95 3.95 1rf3A1 SER 456 HB3 -0.15 0.00 -0.16 -0.04 3.93 3.58 1rf3A1 PHE 457 H 0.24 -0.06 0.26 -0.55 8.34 8.23 1rf3A1 PHE 457 HA 0.25 0.23 0.81 -0.75 4.62 5.16 1rf3A1 PHE 457 HB2 0.23 0.12 -0.06 -0.04 3.15 3.39 1rf3A1 PHE 457 HB3 0.44 -0.15 0.17 -0.04 3.06 3.48 1rf3A1 PHE 457 HD2 0.31 0.06 -0.08 -0.04 7.28 7.52 1rf3A1 PHE 457 HE2 0.36 0.00 -0.09 -0.04 7.38 7.61 1rf3A1 PHE 457 HZ 0.28 0.00 -0.17 -0.04 7.32 7.40 1rf3A1 LYS 458 H 0.20 -0.11 0.12 -0.55 8.42 8.08 1rf3A1 LYS 458 HA 0.38 0.04 0.63 -0.75 4.32 4.61 1rf3A1 LYS 458 HB2 0.16 0.03 0.12 -0.04 1.87 2.14 1rf3A1 LYS 458 HB3 0.09 -0.02 0.04 -0.04 1.79 1.85 1rf3A1 LYS 458 HG2 0.06 0.14 -0.11 -0.04 1.46 1.50 1rf3A1 LYS 458 HG3 0.16 0.01 0.03 -0.04 1.46 1.61 1rf3A1 LYS 458 HD2 0.08 0.03 0.01 -0.04 1.69 1.78 1rf3A1 LYS 458 HD3 0.04 -0.03 -0.03 -0.04 1.68 1.62 1rf3A1 LYS 458 HE2 0.03 0.03 -0.03 -0.04 2.99 2.98 1rf3A1 LYS 458 HE3 0.07 0.02 -0.02 -0.04 2.99 3.02 1rf3A1 LYS 459 H 0.24 0.06 0.10 -0.55 8.42 8.27 1rf3A1 LYS 459 HA -1.86 0.09 0.27 -0.75 4.32 2.06 1rf3A1 LYS 459 HB2 -0.65 -0.01 0.10 -0.04 1.87 1.28 1rf3A1 LYS 459 HB3 -0.31 -0.07 0.05 -0.04 1.79 1.42 1rf3A1 LYS 459 HG2 -1.48 0.07 -0.03 -0.04 1.46 -0.02 1rf3A1 LYS 459 HG3 -0.49 -0.01 -0.03 -0.04 1.46 0.89 1rf3A1 LYS 459 HD2 -0.28 -0.13 -0.20 -0.04 1.69 1.03 1rf3A1 LYS 459 HD3 -0.49 0.14 -1.01 -0.04 1.68 0.28 1rf3A1 LYS 459 HE2 -0.38 -0.07 -0.12 -0.04 2.99 2.37 1rf3A1 LYS 459 HE3 -0.23 -0.09 -0.07 -0.04 2.99 2.56 1rf3A1 PRO 460 HA -0.18 -0.08 0.27 -0.51 4.44 3.94 1rf3A1 PRO 460 HB2 -0.25 0.01 -0.14 -0.04 2.28 1.86 1rf3A1 PRO 460 HB3 -0.15 -0.08 -0.34 -0.04 2.02 1.40 1rf3A1 PRO 460 HG2 -0.23 0.14 0.03 -0.04 2.03 1.93 1rf3A1 PRO 460 HG3 -0.17 0.01 -0.11 -0.04 2.03 1.72 1rf3A1 PRO 460 HD2 -1.24 0.12 0.08 -0.04 3.68 2.60 1rf3A1 PRO 460 HD3 -1.43 0.09 -0.01 -0.04 3.65 2.26 1rf3A1 THR 461 H -0.11 -0.08 -0.00 -0.55 8.28 7.55 1rf3A1 THR 461 HA -0.10 0.25 0.86 -0.75 4.39 4.65 1rf3A1 THR 461 HB -0.07 0.07 0.02 -0.04 4.32 4.30 1rf3A1 THR 461 HG23 -0.06 -0.05 0.05 -0.04 1.22 1.12 1rf3A1 GLY 462 H -0.06 -0.01 0.02 -0.55 8.43 7.83 1rf3A1 GLY 462 HA2 -0.05 0.15 0.45 -0.51 4.01 4.05 1rf3A1 GLY 462 HA3 -0.05 -0.06 0.40 -0.51 4.01 3.79 1rf3A1 GLU 463 H -0.05 -0.00 0.17 -0.55 8.60 8.16 1rf3A1 GLU 463 HA -0.06 0.25 0.83 -0.75 4.29 4.56 1rf3A1 GLU 463 HB2 -0.05 0.01 -0.11 -0.04 2.09 1.89 1rf3A1 GLU 463 HB3 -0.06 0.01 -0.00 -0.04 1.99 1.90 1rf3A1 GLU 463 HG2 -0.06 -0.01 0.02 -0.04 2.34 2.24 1rf3A1 GLU 463 HG3 -0.05 -0.04 0.18 -0.04 2.34 2.39 1rf3A1 MET 464 H -0.05 -0.03 0.11 -0.55 8.47 7.96 1rf3A1 MET 464 HA -0.04 0.27 0.64 -0.75 4.52 4.63 1rf3A1 MET 464 HB2 -0.00 -0.00 -0.02 -0.04 2.15 2.09 1rf3A1 MET 464 HB3 0.01 0.05 -0.05 -0.04 2.03 2.00 1rf3A1 MET 464 HG2 -0.05 0.52 -0.50 -0.04 2.63 2.56 1rf3A1 MET 464 HG3 -0.08 -0.14 -0.39 -0.04 2.56 1.91 1rf3A1 MET 464 HE3 -0.36 -0.00 -0.07 -0.04 2.10 1.62 1rf3A1 ASN 465 H -0.05 0.60 0.19 -0.55 8.53 8.72 1rf3A1 ASN 465 HA -0.04 0.08 0.64 -0.75 4.76 4.69 1rf3A1 ASN 465 HB2 -0.07 0.12 0.04 -0.04 2.88 2.92 1rf3A1 ASN 465 HB3 -0.05 -0.14 0.12 -0.04 2.79 2.68 1rf3A1 ASN 465 HD21 -0.11 0.01 -0.13 -0.04 7.03 6.76 1rf3A1 ASN 465 HD22 -0.04 0.05 -0.07 -0.04 7.74 7.64 1rf3A1 ILE 466 H -0.04 0.12 0.11 -0.55 8.25 7.89 1rf3A1 ILE 466 HA -0.01 0.03 0.35 -0.75 4.18 3.79 1rf3A1 ILE 466 HB -0.03 0.03 0.26 -0.04 1.89 2.11 1rf3A1 ILE 466 HG12 -0.01 -0.02 0.09 -0.04 1.49 1.51 1rf3A1 ILE 466 HG13 -0.02 -0.10 0.16 -0.04 1.21 1.21 1rf3A1 ILE 466 HG23 0.00 0.01 -0.04 -0.04 0.93 0.86 1rf3A1 ILE 466 HD13 -0.00 0.10 0.11 -0.04 0.88 1.05 1rf3A1 ALA 467 H -0.01 0.19 0.32 -0.55 8.40 8.35 1rf3A1 ALA 467 HA 0.00 -0.02 0.39 -0.75 4.34 3.95 1rf3A1 ALA 467 HB3 -0.06 -0.00 0.04 -0.04 1.41 1.35 1rf3A1 SER 468 H 0.01 0.01 0.23 -0.55 8.46 8.15 1rf3A1 SER 468 HA 0.26 0.09 0.72 -0.75 4.49 4.81 1rf3A1 SER 468 HB2 -0.14 0.09 0.11 -0.04 3.95 3.97 1rf3A1 SER 468 HB3 -0.02 -0.08 0.03 -0.04 3.93 3.81 1rf3A1 GLY 469 H 0.21 0.33 0.28 -0.55 8.43 8.70 1rf3A1 GLY 469 HA2 0.36 -0.01 0.46 -0.51 4.01 4.31 1rf3A1 GLY 469 HA3 -0.19 0.07 0.54 -0.51 4.01 3.92 1rf3A1 CYS 470 H -0.08 0.18 0.09 -0.55 8.50 8.15 1rf3A1 CYS 470 HA -0.02 0.11 0.75 -0.75 4.58 4.67 1rf3A1 CYS 470 HB2 -0.05 0.08 0.00 -0.04 2.97 2.96 1rf3A1 CYS 470 HB3 0.06 -0.05 -0.02 -0.04 2.97 2.92 1rf3A1 PRO 471 HA -0.12 -0.07 0.25 -0.51 4.44 3.99 1rf3A1 PRO 471 HB2 0.02 -0.13 0.17 -0.04 2.28 2.30 1rf3A1 PRO 471 HB3 0.08 -0.07 0.06 -0.04 2.02 2.05 1rf3A1 PRO 471 HG2 0.04 0.00 0.10 -0.04 2.03 2.13 1rf3A1 PRO 471 HG3 0.07 0.02 0.04 -0.04 2.03 2.11 1rf3A1 PRO 471 HD2 -0.06 0.06 0.23 -0.04 3.68 3.86 1rf3A1 PRO 471 HD3 -0.31 0.59 0.16 -0.04 3.65 4.04 1rf3A1 VAL 472 H 0.06 0.02 -0.02 -0.55 8.24 7.74 1rf3A1 VAL 472 HA 0.23 0.05 0.25 -0.75 4.13 3.90 1rf3A1 VAL 472 HB 0.04 -0.04 0.07 -0.04 2.12 2.15 1rf3A1 VAL 472 HG13 -0.05 0.01 -0.16 -0.04 0.97 0.73 1rf3A1 VAL 472 HG23 0.24 -0.02 -0.02 -0.04 0.95 1.12 1rf3A1 PHE 473 H 0.18 0.24 -0.00 -0.55 8.34 8.20 1rf3A1 PHE 473 HA -0.07 0.09 0.58 -0.75 4.62 4.47 1rf3A1 PHE 473 HB2 -0.05 0.32 -0.09 -0.04 3.15 3.29 1rf3A1 PHE 473 HB3 -0.03 -0.11 0.06 -0.04 3.06 2.94 1rf3A1 PHE 473 HD2 -0.09 0.06 -0.05 -0.04 7.28 7.16 1rf3A1 PHE 473 HE2 -0.08 0.07 -0.17 -0.04 7.38 7.16 1rf3A1 PHE 473 HZ -0.05 0.09 0.27 -0.04 7.32 7.59 1rf3A1 VAL 474 H 0.39 0.12 0.02 -0.55 8.24 8.21 1rf3A1 VAL 474 HA 0.03 0.02 0.43 -0.75 4.13 3.85 1rf3A1 VAL 474 HB -0.05 -0.00 0.08 -0.04 2.12 2.11 1rf3A1 VAL 474 HG13 -0.13 -0.01 -0.20 -0.04 0.97 0.59 1rf3A1 VAL 474 HG23 -0.03 0.00 0.03 -0.04 0.95 0.91 1rf3A1 ALA 475 H -0.08 0.13 0.20 -0.55 8.40 8.10 1rf3A1 ALA 475 HA 0.04 0.12 0.65 -0.75 4.34 4.40 1rf3A1 ALA 475 HB3 -0.22 0.03 0.09 -0.04 1.41 1.26 1rf3A1 GLN 476 H 0.21 0.15 0.39 -0.55 8.47 8.68 1rf3A1 GLN 476 HA 0.11 0.07 0.42 -0.75 4.36 4.20 1rf3A1 GLN 476 HB2 0.11 -0.09 0.27 -0.04 2.15 2.40 1rf3A1 GLN 476 HB3 0.09 -0.01 0.17 -0.04 2.02 2.23 1rf3A1 GLN 476 HG2 0.16 -0.11 0.54 -0.04 2.40 2.95 1rf3A1 GLN 476 HG3 0.08 0.18 0.11 -0.04 2.39 2.72 1rf3A1 GLN 476 HE21 0.10 -0.03 -0.01 -0.04 6.97 6.98 1rf3A1 GLN 476 HE22 0.10 -0.12 0.04 -0.04 7.69 7.67 1rf3A1 THR 477 H 0.07 0.22 0.11 -0.55 8.28 8.13 1rf3A1 THR 477 HA 0.04 -0.00 0.40 -0.75 4.39 4.07 1rf3A1 THR 477 HB 0.04 0.03 0.14 -0.04 4.32 4.50 1rf3A1 THR 477 HG23 0.04 0.00 0.05 -0.04 1.22 1.27 1rf3A1 VAL 478 H 0.03 0.23 -0.09 -0.55 8.24 7.86 1rf3A1 VAL 478 HA 0.05 0.08 0.37 -0.75 4.13 3.88 1rf3A1 VAL 478 HB 0.04 -0.01 0.09 -0.04 2.12 2.20 1rf3A1 VAL 478 HG13 0.00 -0.00 0.08 -0.04 0.97 1.01 1rf3A1 VAL 478 HG23 -0.03 0.14 -0.03 -0.04 0.95 0.99 1rf3A1 LEU 479 H 0.03 0.56 -0.30 -0.55 8.37 8.10 1rf3A1 LEU 479 HA 0.07 -0.02 0.45 -0.75 4.35 4.09 1rf3A1 LEU 479 HB2 -0.06 -0.09 -0.13 -0.04 1.64 1.33 1rf3A1 LEU 479 HB3 0.03 0.18 -0.11 -0.04 1.64 1.69 1rf3A1 LEU 479 HG -0.05 0.01 -0.38 -0.04 1.64 1.18 1rf3A1 LEU 479 HD13 -0.06 -0.04 -0.13 -0.04 0.93 0.66 1rf3A1 LEU 479 HD23 0.11 -0.01 -0.11 -0.04 0.89 0.83 1rf3A1 GLU 480 H 0.03 0.78 0.07 -0.55 8.60 8.93 1rf3A1 GLU 480 HA -0.13 -0.02 0.44 -0.75 4.29 3.82 1rf3A1 GLU 480 HB2 0.03 -0.02 -0.06 -0.04 2.09 2.00 1rf3A1 GLU 480 HB3 0.01 -0.02 -0.04 -0.04 1.99 1.89 1rf3A1 GLU 480 HG2 0.02 -0.06 -0.05 -0.04 2.34 2.21 1rf3A1 GLU 480 HG3 0.10 0.03 -0.09 -0.04 2.34 2.33 1rf3A1 ASN 481 H 0.03 1.12 -0.07 -0.55 8.53 9.07 1rf3A1 ASN 481 HA 0.00 0.12 0.89 -0.75 4.76 5.02 1rf3A1 ASN 481 HB2 0.02 0.09 0.18 -0.04 2.88 3.13 1rf3A1 ASN 481 HB3 0.01 -0.05 0.15 -0.04 2.79 2.86 1rf3A1 ASN 481 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 1rf3A1 ASN 481 HD22 0.01 0.01 0.02 -0.04 7.74 7.73 1rf3A1 GLY 482 H 0.00 0.23 -0.23 -0.55 8.43 7.89 1rf3A1 GLY 482 HA2 -0.02 0.12 0.59 -0.51 4.01 4.20 1rf3A1 GLY 482 HA3 0.05 0.09 0.37 -0.51 4.01 4.00 1rf3A1 THR 483 H -0.31 0.19 0.11 -0.55 8.28 7.72 1rf3A1 THR 483 HA -0.11 0.29 0.84 -0.75 4.39 4.66 1rf3A1 THR 483 HB -0.17 -0.08 0.17 -0.04 4.32 4.21 1rf3A1 THR 483 HG23 -0.11 0.03 -0.12 -0.04 1.22 0.98 1rf3A1 TYR 484 H -0.01 0.16 -0.09 -0.55 8.29 7.80 1rf3A1 TYR 484 HA -0.00 0.01 0.81 -0.75 4.56 4.62 1rf3A1 TYR 484 HB2 -0.04 0.14 0.11 -0.04 3.06 3.23 1rf3A1 TYR 484 HB3 -0.01 0.01 -0.01 -0.04 2.98 2.93 1rf3A1 TYR 484 HD2 0.01 0.21 0.15 -0.04 7.15 7.48 1rf3A1 TYR 484 HE2 0.04 0.02 -0.07 -0.04 6.85 6.80 1rf3A1 ILE 485 H 0.02 0.12 0.02 -0.55 8.25 7.85 1rf3A1 ILE 485 HA 0.01 0.27 0.86 -0.75 4.18 4.56 1rf3A1 ILE 485 HB -0.13 0.05 0.10 -0.04 1.89 1.88 1rf3A1 ILE 485 HG12 -0.22 0.00 -0.16 -0.04 1.49 1.07 1rf3A1 ILE 485 HG13 -0.15 0.15 -0.05 -0.04 1.21 1.12 1rf3A1 ILE 485 HG23 -0.14 -0.04 -0.11 -0.04 0.93 0.59 1rf3A1 ILE 485 HD13 -0.95 -0.02 -0.11 -0.04 0.88 -0.24 1rf3A1 LYS 486 H 0.05 0.85 0.36 -0.55 8.42 9.12 1rf3A1 LYS 486 HA 0.01 0.11 0.85 -0.75 4.32 4.54 1rf3A1 LYS 486 HB2 0.08 0.01 0.02 -0.04 1.87 1.94 1rf3A1 LYS 486 HB3 0.05 -0.01 -0.04 -0.04 1.79 1.75 1rf3A1 LYS 486 HG2 -0.00 0.07 -0.01 -0.04 1.46 1.48 1rf3A1 LYS 486 HG3 0.00 -0.03 -0.41 -0.04 1.46 0.99 1rf3A1 LYS 486 HD2 -0.02 0.14 0.11 -0.04 1.69 1.88 1rf3A1 LYS 486 HD3 -0.00 -0.02 0.07 -0.04 1.68 1.69 1rf3A1 LYS 486 HE2 0.00 -0.05 0.06 -0.04 2.99 2.97 1rf3A1 LYS 486 HE3 -0.00 0.01 0.04 -0.04 2.99 3.00 1rf3A1 ASP 487 H 0.02 0.21 0.14 -0.55 8.40 8.22 1rf3A1 ASP 487 HA 0.02 0.04 0.34 -0.75 4.63 4.27 1rf3A1 ASP 487 HB2 0.05 0.15 -0.01 -0.04 2.71 2.86 1rf3A1 ASP 487 HB3 0.03 0.00 0.19 -0.04 2.70 2.88 1rf3A1 ASP 488 H 0.02 0.08 -0.24 -0.55 8.40 7.71 1rf3A1 ASP 488 HA 0.04 -0.00 0.27 -0.75 4.63 4.19 1rf3A1 ASP 488 HB2 0.04 0.06 -0.04 -0.04 2.71 2.72 1rf3A1 ASP 488 HB3 0.04 0.17 0.22 -0.04 2.70 3.09 1rf3A1 THR 489 H 0.03 0.10 -0.11 -0.55 8.28 7.75 1rf3A1 THR 489 HA 0.01 0.27 0.82 -0.75 4.39 4.73 1rf3A1 THR 489 HB 0.07 0.17 0.01 -0.04 4.32 4.52 1rf3A1 THR 489 HG23 -0.21 -0.02 -0.15 -0.04 1.22 0.80 1rf3A1 ILE 490 H -0.09 0.60 0.35 -0.55 8.25 8.57 1rf3A1 ILE 490 HA 0.23 0.15 0.70 -0.75 4.18 4.51 1rf3A1 ILE 490 HB 0.04 0.04 -0.01 -0.04 1.89 1.92 1rf3A1 ILE 490 HG12 0.07 -0.01 -0.15 -0.04 1.49 1.36 1rf3A1 ILE 490 HG13 0.03 -0.03 -0.05 -0.04 1.21 1.12 1rf3A1 ILE 490 HG23 0.03 0.07 -0.19 -0.04 0.93 0.80 1rf3A1 ILE 490 HD13 -0.17 -0.00 -0.24 -0.04 0.88 0.43 1rf3A1 PHE 491 H 0.40 0.17 0.19 -0.55 8.34 8.54 1rf3A1 PHE 491 HA -0.07 0.29 1.14 -0.75 4.62 5.23 1rf3A1 PHE 491 HB2 -0.04 -0.07 0.08 -0.04 3.15 3.08 1rf3A1 PHE 491 HB3 -0.03 0.10 0.01 -0.04 3.06 3.10 1rf3A1 PHE 491 HD2 -0.00 -0.06 -0.08 -0.04 7.28 7.09 1rf3A1 PHE 491 HE2 0.01 0.04 -0.09 -0.04 7.38 7.29 1rf3A1 PHE 491 HZ 0.01 0.03 -0.07 -0.04 7.32 7.25 1rf3A1 ILE 492 H -0.01 0.63 0.34 -0.55 8.25 8.66 1rf3A1 ILE 492 HA -0.09 0.18 0.99 -0.75 4.18 4.50 1rf3A1 ILE 492 HB -0.38 0.05 0.05 -0.04 1.89 1.56 1rf3A1 ILE 492 HG12 -0.28 0.04 -0.13 -0.04 1.49 1.08 1rf3A1 ILE 492 HG13 -0.28 -0.02 -0.20 -0.04 1.21 0.66 1rf3A1 ILE 492 HG23 -0.02 -0.04 -0.24 -0.04 0.93 0.58 1rf3A1 ILE 492 HD13 -0.49 -0.00 -0.14 -0.04 0.88 0.20 1rf3A1 LYS 493 H -0.05 0.55 0.25 -0.55 8.42 8.62 1rf3A1 LYS 493 HA 0.00 0.24 0.98 -0.75 4.32 4.79 1rf3A1 LYS 493 HB2 -0.02 -0.07 -0.14 -0.04 1.87 1.60 1rf3A1 LYS 493 HB3 -0.01 0.04 0.16 -0.04 1.79 1.94 1rf3A1 LYS 493 HG2 0.02 0.01 -0.15 -0.04 1.46 1.30 1rf3A1 LYS 493 HG3 0.01 0.20 0.14 -0.04 1.46 1.77 1rf3A1 LYS 493 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.54 1rf3A1 LYS 493 HD3 -0.03 -0.01 -0.06 -0.04 1.68 1.55 1rf3A1 LYS 493 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 1rf3A1 LYS 493 HE3 0.02 -0.07 -0.03 -0.04 2.99 2.88 1rf3A1 VAL 494 H -0.00 0.23 0.09 -0.55 8.24 8.02 1rf3A1 VAL 494 HA 0.09 0.02 0.62 -0.75 4.13 4.11 1rf3A1 VAL 494 HB 0.36 0.03 -0.19 -0.04 2.12 2.28 1rf3A1 VAL 494 HG13 0.27 -0.01 -0.12 -0.04 0.97 1.07 1rf3A1 VAL 494 HG23 0.01 0.01 -0.08 -0.04 0.95 0.85 1rf3A1 ILE 495 H 0.05 0.00 -0.58 -0.55 8.25 7.17 1rf3A1 ILE 495 HA 0.12 0.32 1.05 -0.75 4.18 4.91 1rf3A1 ILE 495 HB 0.02 -0.36 0.17 -0.04 1.89 1.67 1rf3A1 ILE 495 HG12 0.05 0.35 -0.29 -0.04 1.49 1.55 1rf3A1 ILE 495 HG13 0.04 -0.02 -0.05 -0.04 1.21 1.13 1rf3A1 ILE 495 HG23 0.04 0.05 -0.12 -0.04 0.93 0.86 1rf3A1 ILE 495 HD13 0.05 0.05 -0.24 -0.04 0.88 0.69 1rf3A1 VAL 496 H 0.19 0.42 0.03 -0.55 8.24 8.33 1rf3A1 VAL 496 HA -0.02 0.67 0.68 -0.75 4.13 4.71 1rf3A1 VAL 496 HB 0.13 0.08 -0.04 -0.04 2.12 2.25 1rf3A1 VAL 496 HG13 0.16 -0.04 -0.03 -0.04 0.97 1.01 1rf3A1 VAL 496 HG23 0.27 0.00 -0.07 -0.04 0.95 1.12 1rf3A1 ASP 497 H -0.07 0.09 0.05 -0.55 8.40 7.92 1rf3A1 ASP 497 HA -0.02 0.16 0.57 -0.75 4.63 4.58 1rf3A1 ASP 497 HB2 -0.13 -0.22 0.29 -0.04 2.71 2.61 1rf3A1 ASP 497 HB3 -0.11 -0.24 0.26 -0.04 2.70 2.57 1rf3A1 THR 498 H -0.08 0.08 -0.01 -0.55 8.28 7.72 1rf3A1 THR 498 HA -0.02 0.08 0.27 -0.75 4.39 3.96 1rf3A1 THR 498 HB 0.03 0.30 0.49 -0.04 4.32 5.09 1rf3A1 THR 498 HG23 0.01 -0.03 -0.15 -0.04 1.22 1.01 1rf3A1 SER 499 H -0.02 0.12 -0.09 -0.55 8.46 7.92 1rf3A1 SER 499 HA -0.02 0.11 0.39 -0.75 4.49 4.22 1rf3A1 SER 499 HB2 -0.02 0.05 0.03 -0.04 3.95 3.96 1rf3A1 SER 499 HB3 -0.02 0.05 0.10 -0.04 3.93 4.02 1rf3A1 ASP 500 H -0.05 0.03 -0.04 -0.55 8.40 7.78 1rf3A1 ASP 500 HA -0.05 0.09 0.42 -0.75 4.63 4.33 1rf3A1 ASP 500 HB2 -0.08 0.08 0.20 -0.04 2.71 2.87 1rf3A1 ASP 500 HB3 -0.06 -0.03 0.13 -0.04 2.70 2.70 1rf3A1 LEU 501 H -0.04 1.12 -0.58 -0.55 8.37 8.32 1rf3A1 LEU 501 HA -0.06 0.10 0.59 -0.75 4.35 4.22 1rf3A1 LEU 501 HB2 -0.12 -0.10 -0.21 -0.04 1.64 1.17 1rf3A1 LEU 501 HB3 -0.04 0.39 0.13 -0.04 1.64 2.08 1rf3A1 LEU 501 HG 0.04 0.07 -0.19 -0.04 1.64 1.51 1rf3A1 LEU 501 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.82 1rf3A1 LEU 501 HD23 0.02 -0.05 0.01 -0.04 0.89 0.83 1rf3A1 PRO 502 HA -0.00 -0.07 0.44 -0.51 4.44 4.30 1rf3A1 PRO 502 HB2 0.01 0.02 0.15 -0.04 2.28 2.42 1rf3A1 PRO 502 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1rf3A1 PRO 502 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 1rf3A1 PRO 502 HG3 -0.01 -0.01 0.10 -0.04 2.03 2.06 1rf3A1 PRO 502 HD2 -0.02 0.13 0.11 -0.04 3.68 3.86 1rf3A1 PRO 502 HD3 -0.03 0.08 -0.02 -0.04 3.65 3.63 1rf3A1 ASP 503 H 0.00 0.01 0.26 -0.55 8.40 8.13 1rf3A1 ASP 503 HA 0.03 0.12 0.46 -0.75 4.63 4.49 1rf3A1 ASP 503 HB2 0.00 -0.07 0.07 -0.04 2.71 2.68 1rf3A1 ASP 503 HB3 0.01 0.06 0.18 -0.04 2.70 2.90 1rf3A1 PRO 504 HA 0.01 0.15 0.21 -0.51 4.44 4.30 1rf3A1 PRO 504 HB2 0.02 -0.05 0.06 -0.04 2.28 2.26 1rf3A1 PRO 504 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 1rf3A1 PRO 504 HG2 0.10 -0.08 -0.03 -0.04 2.03 1.97 1rf3A1 PRO 504 HG3 0.06 0.15 0.01 -0.04 2.03 2.21 1rf3A1 PRO 504 HD2 0.03 0.03 0.15 -0.04 3.68 3.84 1rf3A1 PRO 504 HD3 0.05 0.22 0.19 -0.04 3.65 4.08