============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. HIS 1 0.900 -17.071 26.668 -14.186 -99.200 -91.000 HIS 2 0.900 -18.396 30.348 -15.886 -99.200 -91.000 PHE 7 1.000 -10.924 35.290 -6.996 -99.200 -91.000 HIS 15 0.900 -4.431 24.224 -0.476 -99.200 -91.000 HIS 24 0.900 8.153 27.741 10.694 -99.200 -91.000 TYR 30 0.840 10.331 26.552 23.469 -99.200 -91.000 TRP 40 1.040 14.246 38.924 29.792 -99.200 -91.000 TRP6 40 1.020 14.704 38.257 32.003 -99.200 -91.000 PHE 43 1.000 23.343 29.783 29.016 -99.200 -91.000 TYR 51 0.840 26.864 26.308 29.055 -99.200 -91.000 TRP 60 1.040 33.278 19.413 19.328 -99.200 -91.000 TRP6 60 1.020 32.558 19.147 17.098 -99.200 -91.000 TYR 73 0.840 10.640 20.074 18.033 -99.200 -91.000 PHE 77 1.000 9.014 22.739 7.149 -99.200 -91.000 PHE 84 1.000 11.015 14.341 2.797 -99.200 -91.000 PHE 105 1.000 23.717 26.088 11.498 -99.200 -91.000 PHE 112 1.000 22.075 35.384 16.162 -99.200 -91.000 TYR 120 0.840 15.677 29.399 24.177 -99.200 -91.000 PHE 121 1.000 24.121 25.456 23.909 -99.200 -91.000 TYR 125 0.840 17.664 34.230 23.293 -99.200 -91.000 PHE 131 1.000 27.518 27.941 21.539 -99.200 -91.000 PHE 139 1.000 30.291 25.538 12.684 -99.200 -91.000 PHE 142 1.000 30.022 30.456 7.419 -99.200 -91.000 PHE 144 1.000 26.705 33.210 18.175 -99.200 -91.000 PHE 146 1.000 22.655 31.607 7.574 -99.200 -91.000 HIS 154 0.900 14.327 43.330 10.661 -99.200 -91.000 PHE 163 1.000 15.846 30.720 2.445 -99.200 -91.000 PHE 166 1.000 14.425 27.801 -3.065 -99.200 -91.000 TRP 175 1.040 25.838 11.223 -3.814 -99.200 -91.000 TRP6 175 1.020 27.155 10.518 -5.623 -99.200 -91.000 HIS 195 0.900 0.893 34.660 -2.598 -99.200 -91.000 HIS 201 0.900 8.688 44.020 4.468 -99.200 -91.000 HIS 224 0.900 27.636 19.704 11.752 -99.200 -91.000 PHE 231 1.000 34.506 15.695 19.033 -99.200 -91.000 TYR 235 0.840 38.161 14.532 21.631 -99.200 -91.000 HIS 242 0.900 29.878 8.476 25.969 -99.200 -91.000 PHE 243 1.000 29.319 13.622 19.337 -99.200 -91.000 TYR 247 0.840 25.860 15.440 15.273 -99.200 -91.000 PHE 251 1.000 24.316 16.296 10.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n83A1 HIS 261 HA 0.00 0.02 0.22 -0.75 4.63 4.13 1n83A1 HIS 261 HB2 0.02 0.06 0.05 -0.04 3.26 3.36 1n83A1 HIS 261 HB3 0.11 -0.05 0.11 -0.04 3.20 3.32 1n83A1 HIS 261 HD2 -0.05 0.03 -0.03 -0.04 6.97 6.88 1n83A1 HIS 261 HE1 -0.44 0.03 -0.06 -0.04 7.75 7.24 1n83A1 HIS 262 H 0.51 0.19 0.11 -0.55 8.41 8.67 1n83A1 HIS 262 HA -0.04 0.07 0.66 -0.75 4.63 4.57 1n83A1 HIS 262 HB2 0.08 0.01 0.12 -0.04 3.26 3.44 1n83A1 HIS 262 HB3 0.05 0.04 0.06 -0.04 3.20 3.31 1n83A1 HIS 262 HD2 0.08 0.02 0.04 -0.04 6.97 7.06 1n83A1 HIS 262 HE1 -0.03 0.03 0.02 -0.04 7.75 7.72 1n83A1 LEU 263 H 0.14 0.20 -0.15 -0.55 8.37 8.01 1n83A1 LEU 263 HA 0.14 0.09 0.44 -0.75 4.35 4.27 1n83A1 LEU 263 HB2 0.11 0.03 0.07 -0.04 1.64 1.81 1n83A1 LEU 263 HB3 0.21 0.04 -0.07 -0.04 1.64 1.78 1n83A1 LEU 263 HG 0.11 -0.03 0.02 -0.04 1.64 1.70 1n83A1 LEU 263 HD13 0.09 0.02 -0.00 -0.04 0.93 0.99 1n83A1 LEU 263 HD23 0.19 0.01 -0.00 -0.04 0.89 1.05 1n83A1 GLU 264 H 0.03 0.15 -0.24 -0.55 8.60 8.00 1n83A1 GLU 264 HA 0.09 0.03 0.34 -0.75 4.29 4.00 1n83A1 GLU 264 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.14 1n83A1 GLU 264 HB3 -0.11 0.17 0.11 -0.04 1.99 2.12 1n83A1 GLU 264 HG2 -0.04 -0.01 -0.10 -0.04 2.34 2.15 1n83A1 GLU 264 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 1n83A1 VAL 265 H -0.15 0.47 -0.24 -0.55 8.24 7.77 1n83A1 VAL 265 HA -0.09 0.02 0.49 -0.75 4.13 3.79 1n83A1 VAL 265 HB -0.16 0.12 0.19 -0.04 2.12 2.23 1n83A1 VAL 265 HG13 -0.07 -0.01 -0.11 -0.04 0.97 0.74 1n83A1 VAL 265 HG23 -0.35 0.03 0.02 -0.04 0.95 0.61 1n83A1 LEU 266 H -0.03 0.45 -0.12 -0.55 8.37 8.13 1n83A1 LEU 266 HA -0.12 0.01 0.40 -0.75 4.35 3.88 1n83A1 LEU 266 HB2 -0.16 0.11 0.17 -0.04 1.64 1.73 1n83A1 LEU 266 HB3 -0.34 -0.05 0.09 -0.04 1.64 1.30 1n83A1 LEU 266 HG -0.02 0.24 0.13 -0.04 1.64 1.95 1n83A1 LEU 266 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.82 1n83A1 LEU 266 HD23 -0.06 -0.02 0.03 -0.04 0.89 0.80 1n83A1 PHE 267 H 0.11 0.32 -0.53 -0.55 8.34 7.69 1n83A1 PHE 267 HA -0.02 0.15 0.83 -0.75 4.62 4.82 1n83A1 PHE 267 HB2 -0.02 0.11 0.06 -0.04 3.15 3.25 1n83A1 PHE 267 HB3 -0.01 -0.10 0.03 -0.04 3.06 2.93 1n83A1 PHE 267 HD2 -0.01 0.13 -0.02 -0.04 7.28 7.35 1n83A1 PHE 267 HE2 0.01 -0.03 -0.03 -0.04 7.38 7.29 1n83A1 PHE 267 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 1n83A1 GLN 268 H 0.03 0.39 -0.08 -0.55 8.47 8.27 1n83A1 GLN 268 HA 0.03 -0.01 0.31 -0.75 4.36 3.93 1n83A1 GLN 268 HB2 -0.02 0.14 0.26 -0.04 2.15 2.48 1n83A1 GLN 268 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.03 1n83A1 GLN 268 HG2 -0.02 -0.04 -0.03 -0.04 2.40 2.27 1n83A1 GLN 268 HG3 -0.02 -0.02 0.06 -0.04 2.39 2.37 1n83A1 GLN 268 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 1n83A1 GLN 268 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 1n83A1 GLY 269 H -0.01 0.20 -0.23 -0.55 8.43 7.84 1n83A1 GLY 269 HA2 -0.01 0.03 0.41 -0.51 4.01 3.93 1n83A1 GLY 269 HA3 -0.02 0.08 0.33 -0.51 4.01 3.88 1n83A1 PRO 270 HA -0.11 0.02 0.50 -0.51 4.44 4.34 1n83A1 PRO 270 HB2 0.09 0.07 0.02 -0.04 2.28 2.42 1n83A1 PRO 270 HB3 -0.01 0.02 0.10 -0.04 2.02 2.10 1n83A1 PRO 270 HG2 0.00 0.10 0.11 -0.04 2.03 2.20 1n83A1 PRO 270 HG3 -0.02 0.02 0.10 -0.04 2.03 2.09 1n83A1 PRO 270 HD2 0.01 0.21 0.01 -0.04 3.68 3.87 1n83A1 PRO 270 HD3 -0.03 0.07 0.15 -0.04 3.65 3.80 1n83A1 ALA 271 H 0.06 0.72 -0.25 -0.55 8.40 8.38 1n83A1 ALA 271 HA 0.05 -0.01 0.39 -0.75 4.34 4.02 1n83A1 ALA 271 HB3 0.05 0.02 -0.03 -0.04 1.41 1.42 1n83A1 GLU 272 H 0.01 0.57 -0.17 -0.55 8.60 8.46 1n83A1 GLU 272 HA 0.04 -0.01 0.44 -0.75 4.29 4.01 1n83A1 GLU 272 HB2 -0.00 0.14 0.22 -0.04 2.09 2.40 1n83A1 GLU 272 HB3 0.00 0.11 0.21 -0.04 1.99 2.27 1n83A1 GLU 272 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 1n83A1 GLU 272 HG3 0.04 -0.06 -0.04 -0.04 2.34 2.23 1n83A1 LEU 273 H -0.05 0.41 -0.09 -0.55 8.37 8.10 1n83A1 LEU 273 HA 0.01 0.02 0.41 -0.75 4.35 4.03 1n83A1 LEU 273 HB2 -0.39 0.11 0.18 -0.04 1.64 1.51 1n83A1 LEU 273 HB3 -0.27 -0.04 0.01 -0.04 1.64 1.29 1n83A1 LEU 273 HG -0.08 0.15 0.04 -0.04 1.64 1.71 1n83A1 LEU 273 HD13 -0.13 -0.01 -0.02 -0.04 0.93 0.73 1n83A1 LEU 273 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.75 1n83A1 GLU 274 H -0.06 0.73 -0.04 -0.55 8.60 8.69 1n83A1 GLU 274 HA 0.22 -0.00 0.47 -0.75 4.29 4.22 1n83A1 GLU 274 HB2 0.12 0.04 0.11 -0.04 2.09 2.31 1n83A1 GLU 274 HB3 0.08 0.10 0.15 -0.04 1.99 2.27 1n83A1 GLU 274 HG2 0.09 0.00 -0.02 -0.04 2.34 2.37 1n83A1 GLU 274 HG3 0.09 -0.04 -0.16 -0.04 2.34 2.19 1n83A1 HIS 275 H 0.15 0.74 -0.10 -0.55 8.41 8.65 1n83A1 HIS 275 HA 0.03 -0.02 0.43 -0.75 4.63 4.31 1n83A1 HIS 275 HB2 0.02 0.06 0.13 -0.04 3.26 3.43 1n83A1 HIS 275 HB3 0.02 0.10 0.20 -0.04 3.20 3.47 1n83A1 HIS 275 HD2 0.02 0.01 -0.13 -0.04 6.97 6.82 1n83A1 HIS 275 HE1 0.01 -0.00 -0.00 -0.04 7.75 7.71 1n83A1 LEU 276 H 0.12 0.65 -0.10 -0.55 8.37 8.49 1n83A1 LEU 276 HA 0.01 -0.00 0.49 -0.75 4.35 4.10 1n83A1 LEU 276 HB2 0.09 0.02 0.13 -0.04 1.64 1.84 1n83A1 LEU 276 HB3 0.08 0.11 0.16 -0.04 1.64 1.94 1n83A1 LEU 276 HG 0.07 -0.03 -0.16 -0.04 1.64 1.48 1n83A1 LEU 276 HD13 0.04 -0.02 0.09 -0.04 0.93 1.00 1n83A1 LEU 276 HD23 0.07 0.02 -0.14 -0.04 0.89 0.79 1n83A1 ALA 277 H 0.09 0.60 -0.11 -0.55 8.40 8.43 1n83A1 ALA 277 HA 0.07 -0.00 0.54 -0.75 4.34 4.20 1n83A1 ALA 277 HB3 0.13 0.02 0.13 -0.04 1.41 1.65 1n83A1 GLN 278 H 0.01 0.77 -0.02 -0.55 8.47 8.69 1n83A1 GLN 278 HA 0.01 -0.03 0.42 -0.75 4.36 4.00 1n83A1 GLN 278 HB2 -0.06 0.12 0.18 -0.04 2.15 2.34 1n83A1 GLN 278 HB3 -0.02 -0.05 0.05 -0.04 2.02 1.95 1n83A1 GLN 278 HG2 0.02 -0.08 0.03 -0.04 2.40 2.33 1n83A1 GLN 278 HG3 0.04 0.19 0.10 -0.04 2.39 2.68 1n83A1 GLN 278 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.91 1n83A1 GLN 278 HE22 0.05 -0.01 -0.02 -0.04 7.69 7.67 1n83A1 ASN 279 H -0.12 0.53 -0.18 -0.55 8.53 8.22 1n83A1 ASN 279 HA -0.07 0.02 0.41 -0.75 4.76 4.36 1n83A1 ASN 279 HB2 -0.25 0.03 0.14 -0.04 2.88 2.76 1n83A1 ASN 279 HB3 -0.08 0.07 0.23 -0.04 2.79 2.96 1n83A1 ASN 279 HD21 -0.03 0.07 -0.01 -0.04 7.03 7.01 1n83A1 ASN 279 HD22 -0.02 0.02 -0.10 -0.04 7.74 7.60 1n83A1 ILE 280 H 0.01 0.52 -0.07 -0.55 8.25 8.16 1n83A1 ILE 280 HA 0.05 0.07 0.47 -0.75 4.18 4.02 1n83A1 ILE 280 HB 0.08 0.10 0.14 -0.04 1.89 2.17 1n83A1 ILE 280 HG12 -0.02 -0.02 0.04 -0.04 1.49 1.45 1n83A1 ILE 280 HG13 0.02 0.08 0.13 -0.04 1.21 1.40 1n83A1 ILE 280 HG23 0.21 -0.04 -0.23 -0.04 0.93 0.83 1n83A1 ILE 280 HD13 0.06 -0.01 0.02 -0.04 0.88 0.90 1n83A1 SER 281 H 0.06 0.67 -0.14 -0.55 8.46 8.51 1n83A1 SER 281 HA 0.11 -0.05 0.41 -0.75 4.49 4.22 1n83A1 SER 281 HB2 0.04 0.13 0.16 -0.04 3.95 4.24 1n83A1 SER 281 HB3 0.05 -0.12 0.02 -0.04 3.93 3.85 1n83A1 LYS 282 H 0.05 0.54 -0.26 -0.55 8.42 8.20 1n83A1 LYS 282 HA 0.06 -0.02 0.48 -0.75 4.32 4.08 1n83A1 LYS 282 HB2 0.02 0.06 0.14 -0.04 1.87 2.06 1n83A1 LYS 282 HB3 0.02 0.15 0.15 -0.04 1.79 2.07 1n83A1 LYS 282 HG2 0.03 0.01 -0.12 -0.04 1.46 1.33 1n83A1 LYS 282 HG3 0.03 -0.06 0.05 -0.04 1.46 1.43 1n83A1 LYS 282 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.61 1n83A1 LYS 282 HD3 0.00 0.03 -0.00 -0.04 1.68 1.68 1n83A1 LYS 282 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1n83A1 LYS 282 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1n83A1 SER 283 H 0.10 0.49 -0.12 -0.55 8.46 8.39 1n83A1 SER 283 HA 0.09 0.02 0.35 -0.75 4.49 4.19 1n83A1 SER 283 HB2 0.12 0.06 0.16 -0.04 3.95 4.25 1n83A1 SER 283 HB3 0.05 0.01 0.01 -0.04 3.93 3.96 1n83A1 HIS 284 H 0.36 0.53 -0.24 -0.55 8.41 8.51 1n83A1 HIS 284 HA 0.01 0.05 0.33 -0.75 4.63 4.26 1n83A1 HIS 284 HB2 0.03 -0.01 0.08 -0.04 3.26 3.31 1n83A1 HIS 284 HB3 0.07 0.10 0.15 -0.04 3.20 3.48 1n83A1 HIS 284 HD2 -0.01 -0.04 -0.14 -0.04 6.97 6.75 1n83A1 HIS 284 HE1 -0.11 -0.00 -0.09 -0.04 7.75 7.51 1n83A1 LEU 285 H 0.14 0.55 -0.11 -0.55 8.37 8.40 1n83A1 LEU 285 HA -0.09 -0.07 0.36 -0.75 4.35 3.79 1n83A1 LEU 285 HB2 0.07 -0.05 0.15 -0.04 1.64 1.77 1n83A1 LEU 285 HB3 0.05 0.15 0.22 -0.04 1.64 2.02 1n83A1 LEU 285 HG 0.00 0.07 -0.23 -0.04 1.64 1.43 1n83A1 LEU 285 HD13 0.01 -0.03 0.04 -0.04 0.93 0.91 1n83A1 LEU 285 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.85 1n83A1 GLU 286 H 0.03 0.52 -0.37 -0.55 8.60 8.24 1n83A1 GLU 286 HA -0.01 0.04 0.37 -0.75 4.29 3.94 1n83A1 GLU 286 HB2 0.04 0.10 0.04 -0.04 2.09 2.23 1n83A1 GLU 286 HB3 0.02 -0.07 0.10 -0.04 1.99 2.00 1n83A1 GLU 286 HG2 0.01 -0.07 -0.05 -0.04 2.34 2.19 1n83A1 GLU 286 HG3 0.03 0.23 0.05 -0.04 2.34 2.60 1n83A1 THR 287 H -0.04 0.40 -0.47 -0.55 8.28 7.62 1n83A1 THR 287 HA 0.11 0.16 0.93 -0.75 4.39 4.83 1n83A1 THR 287 HB 0.15 0.02 0.18 -0.04 4.32 4.63 1n83A1 THR 287 HG23 0.11 0.00 -0.33 -0.04 1.22 0.97 1n83A1 CYS 288 H -0.18 0.35 -0.12 -0.55 8.50 8.00 1n83A1 CYS 288 HA -0.36 0.08 0.82 -0.75 4.58 4.37 1n83A1 CYS 288 HB2 -0.29 0.08 0.07 -0.04 2.97 2.78 1n83A1 CYS 288 HB3 -0.22 -0.04 0.01 -0.04 2.97 2.68 1n83A1 GLN 289 H -0.70 0.12 0.06 -0.55 8.47 7.41 1n83A1 GLN 289 HA -0.48 0.12 0.36 -0.75 4.36 3.60 1n83A1 GLN 289 HB2 -0.99 0.02 0.06 -0.04 2.15 1.21 1n83A1 GLN 289 HB3 -0.58 -0.04 0.06 -0.04 2.02 1.42 1n83A1 GLN 289 HG2 -1.80 -0.02 -0.21 -0.04 2.40 0.34 1n83A1 GLN 289 HG3 -0.48 0.02 0.04 -0.04 2.39 1.93 1n83A1 GLN 289 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 1n83A1 GLN 289 HE22 -0.14 0.00 -0.02 -0.04 7.69 7.49 1n83A1 TYR 290 H -0.15 0.11 -0.14 -0.55 8.29 7.56 1n83A1 TYR 290 HA -0.06 0.20 0.92 -0.75 4.56 4.87 1n83A1 TYR 290 HB2 -0.06 0.00 -0.08 -0.04 3.06 2.88 1n83A1 TYR 290 HB3 -0.06 -0.03 -0.02 -0.04 2.98 2.83 1n83A1 TYR 290 HD2 0.00 -0.01 -0.06 -0.04 7.15 7.04 1n83A1 TYR 290 HE2 0.06 -0.01 -0.07 -0.04 6.85 6.79 1n83A1 LEU 291 H 0.10 0.11 0.13 -0.55 8.37 8.16 1n83A1 LEU 291 HA 0.01 0.18 0.52 -0.75 4.35 4.31 1n83A1 LEU 291 HB2 0.03 -0.14 0.10 -0.04 1.64 1.59 1n83A1 LEU 291 HB3 0.02 -0.06 0.13 -0.04 1.64 1.69 1n83A1 LEU 291 HG 0.03 0.04 0.09 -0.04 1.64 1.76 1n83A1 LEU 291 HD13 0.02 0.01 0.04 -0.04 0.93 0.95 1n83A1 LEU 291 HD23 0.00 0.04 -0.00 -0.04 0.89 0.89 1n83A1 ARG 292 H 0.03 0.17 0.20 -0.55 8.46 8.31 1n83A1 ARG 292 HA 0.03 0.21 0.42 -0.75 4.34 4.24 1n83A1 ARG 292 HB2 0.05 0.03 0.19 -0.04 1.90 2.13 1n83A1 ARG 292 HB3 0.03 -0.09 0.18 -0.04 1.80 1.88 1n83A1 ARG 292 HG2 0.04 -0.02 0.04 -0.04 1.67 1.68 1n83A1 ARG 292 HG3 0.03 0.00 -0.07 -0.04 1.67 1.59 1n83A1 ARG 292 HD2 0.04 0.14 0.16 -0.04 3.22 3.52 1n83A1 ARG 292 HD3 0.06 -0.03 0.07 -0.04 3.22 3.27 1n83A1 GLU 293 H 0.02 0.06 -0.09 -0.55 8.60 8.04 1n83A1 GLU 293 HA 0.01 0.10 0.32 -0.75 4.29 3.96 1n83A1 GLU 293 HB2 0.01 -0.03 0.05 -0.04 2.09 2.08 1n83A1 GLU 293 HB3 0.01 0.07 0.01 -0.04 1.99 2.03 1n83A1 GLU 293 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 1n83A1 GLU 293 HG3 0.01 0.05 0.04 -0.04 2.34 2.40 1n83A1 GLU 294 H 0.00 0.04 -0.38 -0.55 8.60 7.72 1n83A1 GLU 294 HA -0.03 0.05 0.38 -0.75 4.29 3.94 1n83A1 GLU 294 HB2 0.01 0.12 0.10 -0.04 2.09 2.28 1n83A1 GLU 294 HB3 -0.08 0.05 -0.02 -0.04 1.99 1.91 1n83A1 GLU 294 HG2 0.01 0.05 0.03 -0.04 2.34 2.40 1n83A1 GLU 294 HG3 0.02 -0.10 0.04 -0.04 2.34 2.26 1n83A1 LEU 295 H -0.05 0.48 -0.15 -0.55 8.37 8.09 1n83A1 LEU 295 HA -0.31 0.02 0.40 -0.75 4.35 3.70 1n83A1 LEU 295 HB2 -0.02 0.19 0.16 -0.04 1.64 1.93 1n83A1 LEU 295 HB3 -0.05 -0.01 0.03 -0.04 1.64 1.58 1n83A1 LEU 295 HG -0.08 -0.06 -0.09 -0.04 1.64 1.37 1n83A1 LEU 295 HD13 0.04 -0.02 -0.23 -0.04 0.93 0.69 1n83A1 LEU 295 HD23 -0.34 -0.02 -0.07 -0.04 0.89 0.42 1n83A1 GLN 296 H -0.03 0.47 -0.12 -0.55 8.47 8.25 1n83A1 GLN 296 HA -0.05 0.04 0.40 -0.75 4.36 4.00 1n83A1 GLN 296 HB2 -0.01 0.04 0.11 -0.04 2.15 2.25 1n83A1 GLN 296 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.94 1n83A1 GLN 296 HG2 0.01 -0.01 0.04 -0.04 2.40 2.40 1n83A1 GLN 296 HG3 0.01 0.18 0.07 -0.04 2.39 2.61 1n83A1 GLN 296 HE21 0.03 -0.05 -0.02 -0.04 6.97 6.90 1n83A1 GLN 296 HE22 0.04 0.07 0.02 -0.04 7.69 7.78 1n83A1 GLN 297 H -0.04 0.41 -0.33 -0.55 8.47 7.96 1n83A1 GLN 297 HA 0.04 0.00 0.33 -0.75 4.36 3.98 1n83A1 GLN 297 HB2 -0.01 0.15 0.16 -0.04 2.15 2.41 1n83A1 GLN 297 HB3 0.05 -0.06 0.05 -0.04 2.02 2.02 1n83A1 GLN 297 HG2 0.02 -0.06 0.04 -0.04 2.40 2.37 1n83A1 GLN 297 HG3 0.01 0.06 0.06 -0.04 2.39 2.47 1n83A1 GLN 297 HE21 0.01 -0.05 -0.05 -0.04 6.97 6.85 1n83A1 GLN 297 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 1n83A1 ILE 298 H -0.12 0.35 -0.49 -0.55 8.25 7.45 1n83A1 ILE 298 HA -0.28 0.15 0.91 -0.75 4.18 4.20 1n83A1 ILE 298 HB -0.38 -0.05 0.17 -0.04 1.89 1.59 1n83A1 ILE 298 HG12 -0.25 0.22 0.08 -0.04 1.49 1.49 1n83A1 ILE 298 HG13 -0.18 0.16 -0.06 -0.04 1.21 1.09 1n83A1 ILE 298 HG23 -0.12 -0.00 -0.11 -0.04 0.93 0.66 1n83A1 ILE 298 HD13 -0.44 -0.03 -0.04 -0.04 0.88 0.34 1n83A1 THR 299 H -0.23 0.42 -0.24 -0.55 8.28 7.68 1n83A1 THR 299 HA -1.71 0.06 0.23 -0.75 4.39 2.21 1n83A1 THR 299 HB -0.51 -0.10 -0.02 -0.04 4.32 3.65 1n83A1 THR 299 HG23 -0.39 0.03 -0.01 -0.04 1.22 0.82 1n83A1 TRP 300 H 0.10 0.14 -0.41 -0.55 7.97 7.25 1n83A1 TRP 300 HA -0.12 0.07 0.46 -0.75 4.62 4.28 1n83A1 TRP 300 HB2 -0.06 -0.03 0.07 -0.04 3.23 3.18 1n83A1 TRP 300 HB3 -0.09 -0.01 0.05 -0.04 3.23 3.15 1n83A1 TRP 300 HD1 -0.09 0.09 0.04 -0.04 7.22 7.22 1n83A1 TRP 300 HE1 -0.05 0.08 0.07 -0.04 10.20 10.26 1n83A1 TRP 300 HE3 -0.03 -0.03 -0.19 -0.04 7.59 7.29 1n83A1 TRP 300 HZ2 -0.03 -0.00 -0.01 -0.04 7.44 7.36 1n83A1 TRP 300 HZ3 -0.02 -0.03 -0.04 -0.04 7.13 7.00 1n83A1 TRP 300 HH2 -0.02 -0.02 -0.02 -0.04 7.19 7.09 1n83A1 GLN 301 H -0.79 0.56 -0.40 -0.55 8.47 7.30 1n83A1 GLN 301 HA -0.61 0.07 0.45 -0.75 4.36 3.51 1n83A1 GLN 301 HB2 -0.53 0.17 0.25 -0.04 2.15 2.00 1n83A1 GLN 301 HB3 -0.51 -0.03 0.16 -0.04 2.02 1.60 1n83A1 GLN 301 HG2 -1.85 -0.02 -0.00 -0.04 2.40 0.48 1n83A1 GLN 301 HG3 -2.64 -0.06 0.02 -0.04 2.39 -0.33 1n83A1 GLN 301 HE21 -0.17 -0.01 0.00 -0.04 6.97 6.75 1n83A1 GLN 301 HE22 -0.46 -0.02 -0.00 -0.04 7.69 7.17 1n83A1 THR 302 H -0.04 0.47 0.09 -0.55 8.28 8.25 1n83A1 THR 302 HA -0.04 0.09 0.64 -0.75 4.39 4.33 1n83A1 THR 302 HB 0.09 -0.00 0.09 -0.04 4.32 4.46 1n83A1 THR 302 HG23 0.04 0.00 -0.08 -0.04 1.22 1.14 1n83A1 PHE 303 H 0.06 0.38 0.18 -0.55 8.34 8.41 1n83A1 PHE 303 HA 0.04 0.02 0.47 -0.75 4.62 4.40 1n83A1 PHE 303 HB2 0.08 -0.04 0.10 -0.04 3.15 3.25 1n83A1 PHE 303 HB3 0.10 -0.06 -0.05 -0.04 3.06 3.01 1n83A1 PHE 303 HD2 0.07 -0.07 -0.06 -0.04 7.28 7.18 1n83A1 PHE 303 HE2 0.08 0.07 -0.06 -0.04 7.38 7.43 1n83A1 PHE 303 HZ -0.07 0.19 0.01 -0.04 7.32 7.41 1n83A1 LEU 304 H 0.19 0.10 0.20 -0.55 8.37 8.31 1n83A1 LEU 304 HA 0.09 0.19 0.59 -0.75 4.35 4.46 1n83A1 LEU 304 HB2 0.08 -0.11 0.14 -0.04 1.64 1.71 1n83A1 LEU 304 HB3 0.06 -0.05 0.14 -0.04 1.64 1.74 1n83A1 LEU 304 HG 0.07 0.09 0.11 -0.04 1.64 1.87 1n83A1 LEU 304 HD13 0.05 0.01 0.04 -0.04 0.93 0.99 1n83A1 LEU 304 HD23 0.07 0.03 0.04 -0.04 0.89 0.99 1n83A1 GLN 305 H 0.06 0.22 0.18 -0.55 8.47 8.38 1n83A1 GLN 305 HA 0.06 0.11 0.31 -0.75 4.36 4.08 1n83A1 GLN 305 HB2 0.04 0.07 0.16 -0.04 2.15 2.38 1n83A1 GLN 305 HB3 0.03 -0.01 0.12 -0.04 2.02 2.12 1n83A1 GLN 305 HG2 0.02 0.05 0.02 -0.04 2.40 2.45 1n83A1 GLN 305 HG3 0.02 -0.01 -0.08 -0.04 2.39 2.28 1n83A1 GLN 305 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 1n83A1 GLN 305 HE22 0.02 0.01 -0.00 -0.04 7.69 7.67 1n83A1 GLU 306 H 0.03 0.08 -0.23 -0.55 8.60 7.94 1n83A1 GLU 306 HA 0.00 0.10 0.36 -0.75 4.29 4.00 1n83A1 GLU 306 HB2 0.01 -0.01 -0.00 -0.04 2.09 2.05 1n83A1 GLU 306 HB3 -0.01 0.06 0.01 -0.04 1.99 2.02 1n83A1 GLU 306 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 1n83A1 GLU 306 HG3 0.02 -0.09 0.05 -0.04 2.34 2.27 1n83A1 GLU 307 H 0.05 0.11 -0.25 -0.55 8.60 7.96 1n83A1 GLU 307 HA -0.12 0.08 0.51 -0.75 4.29 4.01 1n83A1 GLU 307 HB2 0.21 0.06 0.14 -0.04 2.09 2.46 1n83A1 GLU 307 HB3 0.07 0.06 0.03 -0.04 1.99 2.12 1n83A1 GLU 307 HG2 0.02 0.06 0.04 -0.04 2.34 2.42 1n83A1 GLU 307 HG3 0.06 -0.10 0.05 -0.04 2.34 2.31 1n83A1 ILE 308 H 0.06 0.53 -0.18 -0.55 8.25 8.12 1n83A1 ILE 308 HA 0.06 0.03 0.41 -0.75 4.18 3.92 1n83A1 ILE 308 HB 0.04 0.12 0.09 -0.04 1.89 2.09 1n83A1 ILE 308 HG12 0.10 -0.06 -0.02 -0.04 1.49 1.46 1n83A1 ILE 308 HG13 0.16 0.08 -0.19 -0.04 1.21 1.22 1n83A1 ILE 308 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.69 1n83A1 ILE 308 HD13 0.09 -0.00 -0.08 -0.04 0.88 0.85 1n83A1 GLU 309 H -0.00 0.50 -0.16 -0.55 8.60 8.40 1n83A1 GLU 309 HA -0.01 0.01 0.39 -0.75 4.29 3.93 1n83A1 GLU 309 HB2 -0.01 0.08 0.17 -0.04 2.09 2.29 1n83A1 GLU 309 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 1n83A1 GLU 309 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 1n83A1 GLU 309 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 1n83A1 ASN 310 H -0.10 0.39 -0.30 -0.55 8.53 7.98 1n83A1 ASN 310 HA -0.09 0.00 0.35 -0.75 4.76 4.27 1n83A1 ASN 310 HB2 -0.14 0.02 0.14 -0.04 2.88 2.86 1n83A1 ASN 310 HB3 -0.34 0.13 0.19 -0.04 2.79 2.73 1n83A1 ASN 310 HD21 -0.24 -0.04 -0.07 -0.04 7.03 6.64 1n83A1 ASN 310 HD22 -0.57 0.05 -0.16 -0.04 7.74 7.02 1n83A1 TYR 311 H -0.17 0.46 -0.12 -0.55 8.29 7.91 1n83A1 TYR 311 HA -0.10 -0.01 0.47 -0.75 4.56 4.17 1n83A1 TYR 311 HB2 -0.22 0.06 0.24 -0.04 3.06 3.10 1n83A1 TYR 311 HB3 -0.20 0.15 0.11 -0.04 2.98 3.00 1n83A1 TYR 311 HD2 -0.30 -0.03 0.00 -0.04 7.15 6.77 1n83A1 TYR 311 HE2 -0.99 -0.05 -0.04 -0.04 6.85 5.73 1n83A1 GLN 312 H 0.02 0.51 -0.11 -0.55 8.47 8.35 1n83A1 GLN 312 HA 0.02 -0.08 0.47 -0.75 4.36 4.02 1n83A1 GLN 312 HB2 0.00 0.08 0.12 -0.04 2.15 2.31 1n83A1 GLN 312 HB3 0.01 -0.07 0.05 -0.04 2.02 1.97 1n83A1 GLN 312 HG2 -0.00 -0.06 0.07 -0.04 2.40 2.36 1n83A1 GLN 312 HG3 -0.00 0.17 0.04 -0.04 2.39 2.56 1n83A1 GLN 312 HE21 0.00 -0.07 -0.02 -0.04 6.97 6.84 1n83A1 GLN 312 HE22 -0.00 0.09 0.06 -0.04 7.69 7.79 1n83A1 ASN 313 H -0.01 0.40 -0.33 -0.55 8.53 8.04 1n83A1 ASN 313 HA 0.01 0.03 0.54 -0.75 4.76 4.59 1n83A1 ASN 313 HB2 -0.03 0.11 0.11 -0.04 2.88 3.03 1n83A1 ASN 313 HB3 -0.01 -0.10 0.08 -0.04 2.79 2.71 1n83A1 ASN 313 HD21 -0.01 -0.09 -0.08 -0.04 7.03 6.81 1n83A1 ASN 313 HD22 -0.03 -0.04 -0.10 -0.04 7.74 7.54 1n83A1 LYS 314 H 0.02 0.35 -0.42 -0.55 8.42 7.81 1n83A1 LYS 314 HA 0.02 -0.03 0.50 -0.75 4.32 4.05 1n83A1 LYS 314 HB2 0.06 0.14 0.11 -0.04 1.87 2.14 1n83A1 LYS 314 HB3 0.05 -0.15 0.04 -0.04 1.79 1.68 1n83A1 LYS 314 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.36 1n83A1 LYS 314 HG3 -0.02 0.27 0.15 -0.04 1.46 1.82 1n83A1 LYS 314 HD2 0.16 0.02 0.03 -0.04 1.69 1.85 1n83A1 LYS 314 HD3 0.06 -0.07 -0.07 -0.04 1.68 1.56 1n83A1 LYS 314 HE2 -0.23 0.02 -0.15 -0.04 2.99 2.60 1n83A1 LYS 314 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.92 1n83A1 GLN 315 H 0.04 0.04 0.20 -0.55 8.47 8.20 1n83A1 GLN 315 HA 0.07 0.19 0.51 -0.75 4.36 4.38 1n83A1 GLN 315 HB2 0.05 -0.11 0.12 -0.04 2.15 2.17 1n83A1 GLN 315 HB3 0.07 -0.04 0.14 -0.04 2.02 2.15 1n83A1 GLN 315 HG2 0.04 0.06 0.13 -0.04 2.40 2.59 1n83A1 GLN 315 HG3 0.04 -0.00 0.08 -0.04 2.39 2.47 1n83A1 GLN 315 HE21 0.04 -0.00 0.02 -0.04 6.97 6.98 1n83A1 GLN 315 HE22 0.03 0.08 0.03 -0.04 7.69 7.79 1n83A1 ARG 316 H 0.12 0.17 0.19 -0.55 8.46 8.39 1n83A1 ARG 316 HA 0.23 0.31 0.28 -0.75 4.34 4.40 1n83A1 ARG 316 HB2 0.21 0.07 0.20 -0.04 1.90 2.33 1n83A1 ARG 316 HB3 0.18 -0.12 0.17 -0.04 1.80 1.99 1n83A1 ARG 316 HG2 0.41 -0.10 -0.14 -0.04 1.67 1.79 1n83A1 ARG 316 HG3 0.49 0.13 0.14 -0.04 1.67 2.40 1n83A1 ARG 316 HD2 0.28 -0.01 -0.02 -0.04 3.22 3.43 1n83A1 ARG 316 HD3 0.32 -0.08 0.03 -0.04 3.22 3.45 1n83A1 GLU 317 H -0.04 0.09 -0.14 -0.55 8.60 7.96 1n83A1 GLU 317 HA 0.25 0.11 0.32 -0.75 4.29 4.22 1n83A1 GLU 317 HB2 -0.07 0.03 0.05 -0.04 2.09 2.05 1n83A1 GLU 317 HB3 -1.02 0.04 0.07 -0.04 1.99 1.05 1n83A1 GLU 317 HG2 0.01 0.03 -0.19 -0.04 2.34 2.15 1n83A1 GLU 317 HG3 -0.02 0.04 -0.05 -0.04 2.34 2.27 1n83A1 VAL 318 H 0.08 0.15 -0.38 -0.55 8.24 7.54 1n83A1 VAL 318 HA 0.06 0.07 0.44 -0.75 4.13 3.95 1n83A1 VAL 318 HB 0.06 0.13 0.12 -0.04 2.12 2.39 1n83A1 VAL 318 HG13 0.03 0.01 -0.05 -0.04 0.97 0.91 1n83A1 VAL 318 HG23 0.02 -0.02 0.04 -0.04 0.95 0.96 1n83A1 MET 319 H 0.12 0.59 -0.13 -0.55 8.47 8.50 1n83A1 MET 319 HA 0.08 0.02 0.40 -0.75 4.52 4.27 1n83A1 MET 319 HB2 0.08 0.11 -0.05 -0.04 2.15 2.25 1n83A1 MET 319 HB3 0.09 0.09 -0.13 -0.04 2.03 2.04 1n83A1 MET 319 HG2 -0.01 -0.08 -0.08 -0.04 2.63 2.42 1n83A1 MET 319 HG3 -0.03 -0.06 -0.11 -0.04 2.56 2.30 1n83A1 MET 319 HE3 -0.41 -0.02 -0.05 -0.04 2.10 1.58 1n83A1 TRP 320 H 0.31 0.60 -0.20 -0.55 7.97 8.13 1n83A1 TRP 320 HA -0.14 -0.00 0.42 -0.75 4.62 4.14 1n83A1 TRP 320 HB2 -0.21 0.07 0.14 -0.04 3.23 3.19 1n83A1 TRP 320 HB3 -0.41 -0.02 -0.09 -0.04 3.23 2.67 1n83A1 TRP 320 HD1 0.02 0.21 0.03 -0.04 7.22 7.44 1n83A1 TRP 320 HE1 0.10 0.32 0.09 -0.04 10.20 10.67 1n83A1 TRP 320 HE3 -0.24 -0.02 -0.04 -0.04 7.59 7.24 1n83A1 TRP 320 HZ2 0.00 0.01 -0.08 -0.04 7.44 7.32 1n83A1 TRP 320 HZ3 -0.04 0.01 -0.03 -0.04 7.13 7.03 1n83A1 TRP 320 HH2 -0.14 -0.05 -0.30 -0.04 7.19 6.65 1n83A1 GLN 321 H 0.15 0.55 -0.20 -0.55 8.47 8.43 1n83A1 GLN 321 HA -0.69 0.01 0.35 -0.75 4.36 3.28 1n83A1 GLN 321 HB2 0.20 0.06 0.11 -0.04 2.15 2.48 1n83A1 GLN 321 HB3 0.03 0.04 0.14 -0.04 2.02 2.18 1n83A1 GLN 321 HG2 -0.20 -0.08 0.09 -0.04 2.40 2.18 1n83A1 GLN 321 HG3 0.19 0.02 -0.09 -0.04 2.39 2.47 1n83A1 GLN 321 HE21 0.07 -0.10 0.03 -0.04 6.97 6.93 1n83A1 GLN 321 HE22 0.15 0.48 0.15 -0.04 7.69 8.44 1n83A1 LEU 322 H -0.00 0.51 -0.23 -0.55 8.37 8.10 1n83A1 LEU 322 HA -0.03 0.01 0.40 -0.75 4.35 3.97 1n83A1 LEU 322 HB2 0.05 0.03 0.12 -0.04 1.64 1.79 1n83A1 LEU 322 HB3 0.09 0.13 0.17 -0.04 1.64 2.00 1n83A1 LEU 322 HG 0.14 -0.05 -0.19 -0.04 1.64 1.50 1n83A1 LEU 322 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.88 1n83A1 LEU 322 HD23 0.18 0.00 -0.01 -0.04 0.89 1.02 1n83A1 CYS 323 H -0.03 0.62 -0.10 -0.55 8.50 8.44 1n83A1 CYS 323 HA 0.17 -0.04 0.40 -0.75 4.58 4.36 1n83A1 CYS 323 HB2 -0.22 0.13 0.18 -0.04 2.97 3.02 1n83A1 CYS 323 HB3 -0.15 -0.06 0.04 -0.04 2.97 2.75 1n83A1 ALA 324 H -0.32 0.61 -0.22 -0.55 8.40 7.92 1n83A1 ALA 324 HA -0.43 -0.02 0.40 -0.75 4.34 3.53 1n83A1 ALA 324 HB3 -1.10 0.03 0.12 -0.04 1.41 0.42 1n83A1 ILE 325 H -0.22 0.63 -0.05 -0.55 8.25 8.05 1n83A1 ILE 325 HA -0.09 -0.02 0.50 -0.75 4.18 3.81 1n83A1 ILE 325 HB -0.07 0.15 0.26 -0.04 1.89 2.19 1n83A1 ILE 325 HG12 -0.05 -0.07 0.09 -0.04 1.49 1.42 1n83A1 ILE 325 HG13 -0.15 0.11 0.15 -0.04 1.21 1.28 1n83A1 ILE 325 HG23 -0.03 -0.03 -0.08 -0.04 0.93 0.74 1n83A1 ILE 325 HD13 -0.03 -0.01 -0.01 -0.04 0.88 0.78 1n83A1 LYS 326 H -0.03 0.59 -0.08 -0.55 8.42 8.35 1n83A1 LYS 326 HA -0.01 -0.00 0.39 -0.75 4.32 3.94 1n83A1 LYS 326 HB2 0.15 0.10 0.15 -0.04 1.87 2.23 1n83A1 LYS 326 HB3 0.04 -0.07 0.08 -0.04 1.79 1.80 1n83A1 LYS 326 HG2 -0.03 0.28 0.10 -0.04 1.46 1.76 1n83A1 LYS 326 HG3 -0.24 -0.08 0.03 -0.04 1.46 1.12 1n83A1 LYS 326 HD2 -0.13 -0.07 0.05 -0.04 1.69 1.50 1n83A1 LYS 326 HD3 -0.07 -0.00 -0.06 -0.04 1.68 1.51 1n83A1 LYS 326 HE2 -0.12 0.05 0.01 -0.04 2.99 2.90 1n83A1 LYS 326 HE3 -0.29 -0.06 0.04 -0.04 2.99 2.65 1n83A1 ILE 327 H -0.01 0.71 -0.04 -0.55 8.25 8.36 1n83A1 ILE 327 HA -0.02 0.01 0.50 -0.75 4.18 3.92 1n83A1 ILE 327 HB 0.04 0.13 0.18 -0.04 1.89 2.21 1n83A1 ILE 327 HG12 -0.14 -0.06 0.03 -0.04 1.49 1.29 1n83A1 ILE 327 HG13 -0.04 0.07 0.07 -0.04 1.21 1.27 1n83A1 ILE 327 HG23 0.12 -0.02 -0.17 -0.04 0.93 0.82 1n83A1 ILE 327 HD13 -0.08 -0.02 -0.07 -0.04 0.88 0.67 1n83A1 THR 328 H 0.04 0.61 -0.17 -0.55 8.28 8.22 1n83A1 THR 328 HA 0.14 -0.03 0.38 -0.75 4.39 4.13 1n83A1 THR 328 HB 0.04 0.18 0.21 -0.04 4.32 4.70 1n83A1 THR 328 HG23 0.08 -0.05 -0.03 -0.04 1.22 1.18 1n83A1 GLU 329 H 0.03 0.51 -0.14 -0.55 8.60 8.45 1n83A1 GLU 329 HA 0.01 -0.01 0.44 -0.75 4.29 3.97 1n83A1 GLU 329 HB2 0.04 0.17 0.18 -0.04 2.09 2.44 1n83A1 GLU 329 HB3 0.09 -0.05 0.02 -0.04 1.99 2.01 1n83A1 GLU 329 HG2 0.01 -0.05 0.05 -0.04 2.34 2.31 1n83A1 GLU 329 HG3 0.00 0.18 0.10 -0.04 2.34 2.59 1n83A1 ALA 330 H 0.06 0.45 -0.19 -0.55 8.40 8.16 1n83A1 ALA 330 HA 0.18 -0.00 0.45 -0.75 4.34 4.21 1n83A1 ALA 330 HB3 0.00 0.03 0.13 -0.04 1.41 1.54 1n83A1 ILE 331 H 0.05 0.58 -0.12 -0.55 8.25 8.22 1n83A1 ILE 331 HA 0.03 -0.00 0.41 -0.75 4.18 3.86 1n83A1 ILE 331 HB 0.07 0.10 0.13 -0.04 1.89 2.16 1n83A1 ILE 331 HG12 0.05 -0.06 -0.13 -0.04 1.49 1.31 1n83A1 ILE 331 HG13 0.06 0.20 -0.00 -0.04 1.21 1.42 1n83A1 ILE 331 HG23 0.00 -0.02 -0.15 -0.04 0.93 0.72 1n83A1 ILE 331 HD13 0.25 -0.02 -0.14 -0.04 0.88 0.94 1n83A1 GLN 332 H 0.01 0.59 -0.14 -0.55 8.47 8.39 1n83A1 GLN 332 HA -0.05 -0.04 0.44 -0.75 4.36 3.96 1n83A1 GLN 332 HB2 -0.14 0.25 0.20 -0.04 2.15 2.41 1n83A1 GLN 332 HB3 -0.21 -0.04 0.03 -0.04 2.02 1.76 1n83A1 GLN 332 HG2 -0.06 -0.06 0.05 -0.04 2.40 2.29 1n83A1 GLN 332 HG3 -0.02 0.04 0.07 -0.04 2.39 2.43 1n83A1 GLN 332 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.87 1n83A1 GLN 332 HE22 -0.01 -0.06 -0.02 -0.04 7.69 7.56 1n83A1 TYR 333 H 0.08 0.37 -0.25 -0.55 8.29 7.94 1n83A1 TYR 333 HA -0.02 0.01 0.45 -0.75 4.56 4.24 1n83A1 TYR 333 HB2 -0.04 0.13 0.21 -0.04 3.06 3.32 1n83A1 TYR 333 HB3 -0.06 0.38 0.14 -0.04 2.98 3.40 1n83A1 TYR 333 HD2 -0.05 0.11 -0.03 -0.04 7.15 7.14 1n83A1 TYR 333 HE2 -0.08 0.00 -0.10 -0.04 6.85 6.63 1n83A1 VAL 334 H 0.09 0.39 -0.10 -0.55 8.24 8.06 1n83A1 VAL 334 HA 0.10 0.02 0.46 -0.75 4.13 3.95 1n83A1 VAL 334 HB 0.03 0.10 0.20 -0.04 2.12 2.41 1n83A1 VAL 334 HG13 0.06 -0.02 -0.03 -0.04 0.97 0.94 1n83A1 VAL 334 HG23 0.00 0.06 0.00 -0.04 0.95 0.97 1n83A1 VAL 335 H 0.01 0.64 -0.13 -0.55 8.24 8.22 1n83A1 VAL 335 HA -0.05 -0.02 0.42 -0.75 4.13 3.72 1n83A1 VAL 335 HB -0.03 0.17 0.16 -0.04 2.12 2.39 1n83A1 VAL 335 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 1n83A1 VAL 335 HG23 -0.02 0.02 -0.01 -0.04 0.95 0.90 1n83A1 GLU 336 H 0.00 0.46 -0.19 -0.55 8.60 8.33 1n83A1 GLU 336 HA -0.02 -0.04 0.40 -0.75 4.29 3.88 1n83A1 GLU 336 HB2 0.05 0.21 0.17 -0.04 2.09 2.48 1n83A1 GLU 336 HB3 0.02 -0.03 0.01 -0.04 1.99 1.95 1n83A1 GLU 336 HG2 -0.07 0.19 0.09 -0.04 2.34 2.52 1n83A1 GLU 336 HG3 -0.07 -0.02 0.02 -0.04 2.34 2.22 1n83A1 PHE 337 H 0.17 0.46 -0.22 -0.55 8.34 8.20 1n83A1 PHE 337 HA -0.02 0.05 0.43 -0.75 4.62 4.33 1n83A1 PHE 337 HB2 0.01 0.09 0.07 -0.04 3.15 3.27 1n83A1 PHE 337 HB3 -0.03 0.14 0.20 -0.04 3.06 3.32 1n83A1 PHE 337 HD2 0.00 0.06 -0.25 -0.04 7.28 7.05 1n83A1 PHE 337 HE2 0.05 -0.00 -0.21 -0.04 7.38 7.17 1n83A1 PHE 337 HZ 0.05 0.11 -0.00 -0.04 7.32 7.43 1n83A1 ALA 338 H -0.05 0.70 -0.03 -0.55 8.40 8.47 1n83A1 ALA 338 HA -0.54 -0.04 0.33 -0.75 4.34 3.34 1n83A1 ALA 338 HB3 -0.78 0.03 0.07 -0.04 1.41 0.69 1n83A1 LYS 339 H -0.20 0.53 -0.30 -0.55 8.42 7.90 1n83A1 LYS 339 HA -0.01 -0.06 0.25 -0.75 4.32 3.75 1n83A1 LYS 339 HB2 -0.04 0.19 0.08 -0.04 1.87 2.05 1n83A1 LYS 339 HB3 0.00 -0.08 0.02 -0.04 1.79 1.68 1n83A1 LYS 339 HG2 0.05 -0.09 -0.00 -0.04 1.46 1.39 1n83A1 LYS 339 HG3 -0.04 0.27 0.01 -0.04 1.46 1.66 1n83A1 LYS 339 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.61 1n83A1 LYS 339 HD3 0.02 -0.04 -0.05 -0.04 1.68 1.56 1n83A1 LYS 339 HE2 -0.02 0.05 -0.05 -0.04 2.99 2.93 1n83A1 LYS 339 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 1n83A1 ARG 340 H -0.18 0.48 -0.57 -0.55 8.46 7.64 1n83A1 ARG 340 HA -0.04 0.04 0.57 -0.75 4.34 4.16 1n83A1 ARG 340 HB2 -0.13 0.18 0.10 -0.04 1.90 2.01 1n83A1 ARG 340 HB3 -0.06 -0.13 0.10 -0.04 1.80 1.68 1n83A1 ARG 340 HG2 -0.01 -0.10 -0.03 -0.04 1.67 1.49 1n83A1 ARG 340 HG3 -0.03 0.08 -0.04 -0.04 1.67 1.63 1n83A1 ARG 340 HD2 0.04 0.07 -0.00 -0.04 3.22 3.28 1n83A1 ARG 340 HD3 0.02 -0.11 -0.01 -0.04 3.22 3.08 1n83A1 ILE 341 H -0.24 0.53 -0.21 -0.55 8.25 7.79 1n83A1 ILE 341 HA -0.15 -0.01 0.53 -0.75 4.18 3.79 1n83A1 ILE 341 HB -0.13 0.06 0.14 -0.04 1.89 1.92 1n83A1 ILE 341 HG12 -0.56 -0.04 -0.04 -0.04 1.49 0.81 1n83A1 ILE 341 HG13 -0.64 0.21 0.01 -0.04 1.21 0.75 1n83A1 ILE 341 HG23 -0.04 0.01 -0.10 -0.04 0.93 0.76 1n83A1 ILE 341 HD13 -0.34 -0.02 -0.03 -0.04 0.88 0.45 1n83A1 ASP 342 H -0.02 0.12 0.19 -0.55 8.40 8.14 1n83A1 ASP 342 HA 0.02 0.03 0.38 -0.75 4.63 4.31 1n83A1 ASP 342 HB2 0.02 -0.01 0.17 -0.04 2.71 2.86 1n83A1 ASP 342 HB3 0.03 -0.02 0.02 -0.04 2.70 2.69 1n83A1 GLY 343 H 0.03 0.12 0.15 -0.55 8.43 8.18 1n83A1 GLY 343 HA2 0.01 -0.03 0.34 -0.51 4.01 3.82 1n83A1 GLY 343 HA3 0.02 0.22 0.71 -0.51 4.01 4.45 1n83A1 PHE 344 H 0.15 0.64 -0.31 -0.55 8.34 8.26 1n83A1 PHE 344 HA -0.03 0.00 0.25 -0.75 4.62 4.09 1n83A1 PHE 344 HB2 -0.06 -0.02 0.03 -0.04 3.15 3.06 1n83A1 PHE 344 HB3 -0.05 0.21 0.11 -0.04 3.06 3.29 1n83A1 PHE 344 HD2 -0.03 0.00 -0.22 -0.04 7.28 6.99 1n83A1 PHE 344 HE2 -0.02 -0.00 -0.09 -0.04 7.38 7.22 1n83A1 PHE 344 HZ -0.01 0.07 -0.01 -0.04 7.32 7.32 1n83A1 MET 345 H 0.13 0.20 -0.05 -0.55 8.47 8.21 1n83A1 MET 345 HA 0.00 0.11 0.42 -0.75 4.52 4.30 1n83A1 MET 345 HB2 0.05 -0.04 0.05 -0.04 2.15 2.16 1n83A1 MET 345 HB3 0.03 -0.02 0.05 -0.04 2.03 2.06 1n83A1 MET 345 HG2 0.15 0.22 0.11 -0.04 2.63 3.07 1n83A1 MET 345 HG3 0.07 -0.00 0.05 -0.04 2.56 2.63 1n83A1 MET 345 HE3 0.04 -0.01 0.04 -0.04 2.10 2.12 1n83A1 GLU 346 H -0.03 0.09 -0.58 -0.55 8.60 7.54 1n83A1 GLU 346 HA -0.03 0.08 0.47 -0.75 4.29 4.06 1n83A1 GLU 346 HB2 -0.03 0.15 0.04 -0.04 2.09 2.21 1n83A1 GLU 346 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.93 1n83A1 GLU 346 HG2 -0.01 0.03 -0.02 -0.04 2.34 2.30 1n83A1 GLU 346 HG3 0.00 -0.10 -0.05 -0.04 2.34 2.15 1n83A1 LEU 347 H -0.16 0.34 -0.33 -0.55 8.37 7.68 1n83A1 LEU 347 HA -0.09 -0.06 0.46 -0.75 4.35 3.90 1n83A1 LEU 347 HB2 -0.35 0.20 0.04 -0.04 1.64 1.49 1n83A1 LEU 347 HB3 -0.17 -0.19 0.06 -0.04 1.64 1.30 1n83A1 LEU 347 HG -0.16 0.28 0.07 -0.04 1.64 1.79 1n83A1 LEU 347 HD13 -0.24 -0.01 -0.08 -0.04 0.93 0.56 1n83A1 LEU 347 HD23 -0.07 -0.05 -0.04 -0.04 0.89 0.69 1n83A1 CYS 348 H -0.07 -0.01 0.19 -0.55 8.50 8.07 1n83A1 CYS 348 HA -0.05 0.18 0.53 -0.75 4.58 4.49 1n83A1 CYS 348 HB2 -0.03 -0.01 0.17 -0.04 2.97 3.06 1n83A1 CYS 348 HB3 -0.04 0.11 0.19 -0.04 2.97 3.19 1n83A1 GLN 349 H -0.05 0.19 0.19 -0.55 8.47 8.27 1n83A1 GLN 349 HA -0.07 0.16 0.40 -0.75 4.36 4.10 1n83A1 GLN 349 HB2 -0.03 0.07 0.17 -0.04 2.15 2.32 1n83A1 GLN 349 HB3 -0.03 -0.04 0.09 -0.04 2.02 2.01 1n83A1 GLN 349 HG2 -0.02 -0.01 -0.08 -0.04 2.40 2.25 1n83A1 GLN 349 HG3 -0.02 0.05 0.06 -0.04 2.39 2.44 1n83A1 GLN 349 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.93 1n83A1 GLN 349 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 1n83A1 ASN 350 H -0.03 0.06 -0.18 -0.55 8.53 7.83 1n83A1 ASN 350 HA -0.02 0.13 0.40 -0.75 4.76 4.52 1n83A1 ASN 350 HB2 -0.01 -0.10 0.05 -0.04 2.88 2.78 1n83A1 ASN 350 HB3 0.00 0.12 0.02 -0.04 2.79 2.89 1n83A1 ASN 350 HD21 -0.02 0.02 0.03 -0.04 7.03 7.02 1n83A1 ASN 350 HD22 -0.01 0.06 0.03 -0.04 7.74 7.78 1n83A1 ASP 351 H -0.05 0.15 -0.26 -0.55 8.40 7.69 1n83A1 ASP 351 HA -0.01 0.10 0.46 -0.75 4.63 4.43 1n83A1 ASP 351 HB2 -0.10 0.13 0.10 -0.04 2.71 2.80 1n83A1 ASP 351 HB3 -0.08 0.08 -0.02 -0.04 2.70 2.65 1n83A1 GLN 352 H -0.15 0.42 -0.17 -0.55 8.47 8.03 1n83A1 GLN 352 HA -0.45 0.06 0.38 -0.75 4.36 3.60 1n83A1 GLN 352 HB2 -0.11 0.03 0.12 -0.04 2.15 2.15 1n83A1 GLN 352 HB3 -0.09 -0.02 -0.02 -0.04 2.02 1.85 1n83A1 GLN 352 HG2 -1.11 0.11 -0.02 -0.04 2.40 1.34 1n83A1 GLN 352 HG3 -0.37 0.03 -0.16 -0.04 2.39 1.85 1n83A1 GLN 352 HE21 -0.08 -0.04 0.02 -0.04 6.97 6.83 1n83A1 GLN 352 HE22 -0.22 0.10 -0.05 -0.04 7.69 7.48 1n83A1 ILE 353 H -0.02 0.52 -0.23 -0.55 8.25 7.97 1n83A1 ILE 353 HA 0.04 0.02 0.36 -0.75 4.18 3.85 1n83A1 ILE 353 HB 0.00 0.10 0.16 -0.04 1.89 2.11 1n83A1 ILE 353 HG12 0.00 -0.02 -0.00 -0.04 1.49 1.43 1n83A1 ILE 353 HG13 0.00 0.02 0.05 -0.04 1.21 1.24 1n83A1 ILE 353 HG23 -0.00 -0.00 -0.09 -0.04 0.93 0.79 1n83A1 ILE 353 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.73 1n83A1 VAL 354 H 0.03 0.44 -0.07 -0.55 8.24 8.08 1n83A1 VAL 354 HA 0.07 0.04 0.40 -0.75 4.13 3.90 1n83A1 VAL 354 HB 0.05 -0.04 0.15 -0.04 2.12 2.23 1n83A1 VAL 354 HG13 0.08 -0.00 -0.24 -0.04 0.97 0.77 1n83A1 VAL 354 HG23 0.13 0.05 -0.02 -0.04 0.95 1.06 1n83A1 LEU 355 H 0.05 0.63 -0.17 -0.55 8.37 8.33 1n83A1 LEU 355 HA 0.06 0.02 0.44 -0.75 4.35 4.12 1n83A1 LEU 355 HB2 0.24 0.08 0.13 -0.04 1.64 2.05 1n83A1 LEU 355 HB3 0.17 0.07 0.04 -0.04 1.64 1.88 1n83A1 LEU 355 HG 0.02 0.08 0.08 -0.04 1.64 1.78 1n83A1 LEU 355 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.85 1n83A1 LEU 355 HD23 0.02 0.01 0.07 -0.04 0.89 0.95 1n83A1 LEU 356 H 0.13 0.55 -0.13 -0.55 8.37 8.37 1n83A1 LEU 356 HA 0.06 -0.01 0.58 -0.75 4.35 4.22 1n83A1 LEU 356 HB2 0.07 0.10 0.14 -0.04 1.64 1.91 1n83A1 LEU 356 HB3 0.01 -0.07 -0.01 -0.04 1.64 1.53 1n83A1 LEU 356 HG 0.28 0.09 0.03 -0.04 1.64 1.99 1n83A1 LEU 356 HD13 0.12 -0.02 -0.06 -0.04 0.93 0.93 1n83A1 LEU 356 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 1n83A1 LYS 357 H 0.03 0.73 -0.01 -0.55 8.42 8.61 1n83A1 LYS 357 HA -0.10 0.00 0.47 -0.75 4.32 3.94 1n83A1 LYS 357 HB2 0.04 0.05 0.22 -0.04 1.87 2.13 1n83A1 LYS 357 HB3 0.02 0.01 0.05 -0.04 1.79 1.83 1n83A1 LYS 357 HG2 -0.10 0.05 0.16 -0.04 1.46 1.53 1n83A1 LYS 357 HG3 -0.03 0.00 0.08 -0.04 1.46 1.47 1n83A1 LYS 357 HD2 0.02 -0.10 -0.05 -0.04 1.69 1.52 1n83A1 LYS 357 HD3 0.01 0.02 0.04 -0.04 1.68 1.70 1n83A1 LYS 357 HE2 -0.05 0.33 0.08 -0.04 2.99 3.31 1n83A1 LYS 357 HE3 -0.03 -0.12 -0.03 -0.04 2.99 2.77 1n83A1 ALA 358 H 0.06 0.48 -0.17 -0.55 8.40 8.22 1n83A1 ALA 358 HA 0.10 0.08 0.59 -0.75 4.34 4.36 1n83A1 ALA 358 HB3 0.05 -0.00 0.12 -0.04 1.41 1.54 1n83A1 GLY 359 H 0.05 0.50 -0.05 -0.55 8.43 8.39 1n83A1 GLY 359 HA2 0.03 0.07 0.56 -0.51 4.01 4.16 1n83A1 GLY 359 HA3 0.03 0.16 0.32 -0.51 4.01 4.01 1n83A1 SER 360 H 0.04 0.64 0.03 -0.55 8.46 8.63 1n83A1 SER 360 HA 0.02 0.03 0.40 -0.75 4.49 4.19 1n83A1 SER 360 HB2 0.01 -0.08 0.04 -0.04 3.95 3.89 1n83A1 SER 360 HB3 0.00 0.04 0.15 -0.04 3.93 4.08 1n83A1 LEU 361 H 0.12 0.29 -0.19 -0.55 8.37 8.05 1n83A1 LEU 361 HA -0.12 0.04 0.46 -0.75 4.35 3.97 1n83A1 LEU 361 HB2 0.13 0.06 0.05 -0.04 1.64 1.84 1n83A1 LEU 361 HB3 0.05 0.10 0.01 -0.04 1.64 1.75 1n83A1 LEU 361 HG -0.28 -0.05 -0.07 -0.04 1.64 1.20 1n83A1 LEU 361 HD13 -0.50 -0.01 0.01 -0.04 0.93 0.38 1n83A1 LEU 361 HD23 -0.50 0.01 -0.01 -0.04 0.89 0.35 1n83A1 GLU 362 H 0.03 0.21 -0.40 -0.55 8.60 7.89 1n83A1 GLU 362 HA 0.06 0.01 0.41 -0.75 4.29 4.02 1n83A1 GLU 362 HB2 0.00 0.20 0.12 -0.04 2.09 2.37 1n83A1 GLU 362 HB3 -0.01 -0.06 -0.02 -0.04 1.99 1.86 1n83A1 GLU 362 HG2 0.01 -0.05 -0.08 -0.04 2.34 2.18 1n83A1 GLU 362 HG3 0.04 0.16 0.11 -0.04 2.34 2.61 1n83A1 VAL 363 H -0.00 0.61 -0.16 -0.55 8.24 8.13 1n83A1 VAL 363 HA -0.01 -0.01 0.42 -0.75 4.13 3.77 1n83A1 VAL 363 HB 0.00 0.14 0.15 -0.04 2.12 2.38 1n83A1 VAL 363 HG13 -0.08 -0.02 -0.07 -0.04 0.97 0.76 1n83A1 VAL 363 HG23 0.04 0.03 0.02 -0.04 0.95 1.00 1n83A1 VAL 364 H -0.08 0.44 -0.21 -0.55 8.24 7.84 1n83A1 VAL 364 HA -0.08 0.02 0.36 -0.75 4.13 3.67 1n83A1 VAL 364 HB -0.38 0.12 0.17 -0.04 2.12 1.99 1n83A1 VAL 364 HG13 -0.33 -0.02 -0.13 -0.04 0.97 0.46 1n83A1 VAL 364 HG23 -0.08 0.07 -0.06 -0.04 0.95 0.84 1n83A1 PHE 365 H -0.11 0.58 -0.22 -0.55 8.34 8.04 1n83A1 PHE 365 HA -0.04 0.02 0.39 -0.75 4.62 4.23 1n83A1 PHE 365 HB2 -0.20 0.12 0.12 -0.04 3.15 3.14 1n83A1 PHE 365 HB3 -0.20 -0.05 0.01 -0.04 3.06 2.77 1n83A1 PHE 365 HD2 -0.18 0.01 -0.06 -0.04 7.28 7.01 1n83A1 PHE 365 HE2 -0.19 -0.02 -0.09 -0.04 7.38 7.03 1n83A1 PHE 365 HZ -0.08 -0.02 -0.06 -0.04 7.32 7.11 1n83A1 ILE 366 H 0.13 0.45 -0.25 -0.55 8.25 8.02 1n83A1 ILE 366 HA 0.27 0.04 0.57 -0.75 4.18 4.30 1n83A1 ILE 366 HB 0.07 0.11 0.17 -0.04 1.89 2.20 1n83A1 ILE 366 HG12 0.39 -0.06 -0.04 -0.04 1.49 1.74 1n83A1 ILE 366 HG13 0.19 0.11 -0.01 -0.04 1.21 1.46 1n83A1 ILE 366 HG23 0.18 -0.03 -0.13 -0.04 0.93 0.92 1n83A1 ILE 366 HD13 -0.21 -0.03 -0.19 -0.04 0.88 0.41 1n83A1 ARG 367 H 0.04 0.80 0.01 -0.55 8.46 8.76 1n83A1 ARG 367 HA 0.05 -0.04 0.36 -0.75 4.34 3.96 1n83A1 ARG 367 HB2 -0.01 0.15 0.16 -0.04 1.90 2.15 1n83A1 ARG 367 HB3 -0.00 -0.08 0.04 -0.04 1.80 1.71 1n83A1 ARG 367 HG2 0.04 -0.08 -0.00 -0.04 1.67 1.59 1n83A1 ARG 367 HG3 -0.03 0.09 0.04 -0.04 1.67 1.74 1n83A1 ARG 367 HD2 -0.07 -0.00 -0.12 -0.04 3.22 2.99 1n83A1 ARG 367 HD3 -0.08 -0.04 -0.01 -0.04 3.22 3.05 1n83A1 MET 368 H 0.08 0.35 -0.56 -0.55 8.47 7.79 1n83A1 MET 368 HA 0.07 -0.01 0.30 -0.75 4.52 4.13 1n83A1 MET 368 HB2 0.11 0.06 0.07 -0.04 2.15 2.35 1n83A1 MET 368 HB3 0.12 0.24 0.03 -0.04 2.03 2.38 1n83A1 MET 368 HG2 0.11 -0.05 -0.21 -0.04 2.63 2.44 1n83A1 MET 368 HG3 0.09 -0.02 -0.02 -0.04 2.56 2.57 1n83A1 MET 368 HE3 -0.10 0.03 -0.05 -0.04 2.10 1.94 1n83A1 CYS 369 H 0.04 0.53 -0.38 -0.55 8.50 8.14 1n83A1 CYS 369 HA -0.01 0.01 0.25 -0.75 4.58 4.07 1n83A1 CYS 369 HB2 -0.11 -0.06 0.02 -0.04 2.97 2.77 1n83A1 CYS 369 HB3 -0.09 0.06 0.10 -0.04 2.97 2.99 1n83A1 ARG 370 H 0.06 0.49 -0.47 -0.55 8.46 7.99 1n83A1 ARG 370 HA 0.06 0.05 0.53 -0.75 4.34 4.22 1n83A1 ARG 370 HB2 0.06 0.16 -0.00 -0.04 1.90 2.07 1n83A1 ARG 370 HB3 0.06 -0.13 0.05 -0.04 1.80 1.74 1n83A1 ARG 370 HG2 0.06 -0.09 -0.01 -0.04 1.67 1.59 1n83A1 ARG 370 HG3 0.06 0.03 0.02 -0.04 1.67 1.74 1n83A1 ARG 370 HD2 0.16 -0.05 -0.01 -0.04 3.22 3.28 1n83A1 ARG 370 HD3 0.07 0.10 0.04 -0.04 3.22 3.39 1n83A1 ALA 371 H 0.12 0.62 -0.25 -0.55 8.40 8.35 1n83A1 ALA 371 HA 0.11 0.12 0.73 -0.75 4.34 4.54 1n83A1 ALA 371 HB3 0.09 -0.02 0.10 -0.04 1.41 1.54 1n83A1 PHE 372 H 0.23 0.35 -0.35 -0.55 8.34 8.02 1n83A1 PHE 372 HA 0.13 0.20 1.04 -0.75 4.62 5.24 1n83A1 PHE 372 HB2 -0.01 0.14 -0.19 -0.04 3.15 3.05 1n83A1 PHE 372 HB3 -0.00 0.03 0.02 -0.04 3.06 3.06 1n83A1 PHE 372 HD2 -0.10 -0.05 -0.33 -0.04 7.28 6.77 1n83A1 PHE 372 HE2 -0.42 -0.04 -0.18 -0.04 7.38 6.70 1n83A1 PHE 372 HZ 0.15 -0.00 -0.05 -0.04 7.32 7.38 1n83A1 ASP 373 H -0.28 0.72 0.19 -0.55 8.40 8.48 1n83A1 ASP 373 HA -0.01 0.14 0.76 -0.75 4.63 4.77 1n83A1 ASP 373 HB2 -0.26 0.09 -0.03 -0.04 2.71 2.47 1n83A1 ASP 373 HB3 -0.14 -0.04 0.12 -0.04 2.70 2.60 1n83A1 SER 374 H 0.12 0.29 0.10 -0.55 8.46 8.43 1n83A1 SER 374 HA 0.35 0.09 0.33 -0.75 4.49 4.51 1n83A1 SER 374 HB2 0.18 0.09 0.05 -0.04 3.95 4.22 1n83A1 SER 374 HB3 0.08 -0.01 0.08 -0.04 3.93 4.04 1n83A1 GLN 375 H 0.04 0.08 -0.07 -0.55 8.47 7.98 1n83A1 GLN 375 HA 0.04 0.10 0.35 -0.75 4.36 4.10 1n83A1 GLN 375 HB2 0.01 -0.01 -0.00 -0.04 2.15 2.10 1n83A1 GLN 375 HB3 0.02 0.04 0.04 -0.04 2.02 2.07 1n83A1 GLN 375 HG2 0.03 0.04 0.03 -0.04 2.40 2.46 1n83A1 GLN 375 HG3 0.03 -0.06 0.07 -0.04 2.39 2.39 1n83A1 GLN 375 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 1n83A1 GLN 375 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1n83A1 ASN 376 H -0.01 0.05 -0.47 -0.55 8.53 7.55 1n83A1 ASN 376 HA 0.02 0.24 0.83 -0.75 4.76 5.10 1n83A1 ASN 376 HB2 -0.03 -0.02 -0.07 -0.04 2.88 2.72 1n83A1 ASN 376 HB3 0.01 0.01 0.01 -0.04 2.79 2.78 1n83A1 ASN 376 HD21 -0.01 0.01 -0.13 -0.04 7.03 6.87 1n83A1 ASN 376 HD22 -0.04 -0.02 -0.12 -0.04 7.74 7.52 1n83A1 ASN 377 H 0.02 0.24 -0.17 -0.55 8.53 8.07 1n83A1 ASN 377 HA 0.10 0.03 0.33 -0.75 4.76 4.46 1n83A1 ASN 377 HB2 0.10 0.02 -0.20 -0.04 2.88 2.76 1n83A1 ASN 377 HB3 0.07 0.06 0.26 -0.04 2.79 3.14 1n83A1 ASN 377 HD21 -0.00 -0.05 0.02 -0.04 7.03 6.95 1n83A1 ASN 377 HD22 -0.03 -0.02 0.09 -0.04 7.74 7.73 1n83A1 THR 378 H -0.34 0.33 0.08 -0.55 8.28 7.80 1n83A1 THR 378 HA 0.29 0.34 0.83 -0.75 4.39 5.09 1n83A1 THR 378 HB 0.21 -0.08 -0.37 -0.04 4.32 4.03 1n83A1 THR 378 HG23 0.08 0.02 -0.47 -0.04 1.22 0.81 1n83A1 VAL 379 H 0.17 0.58 0.29 -0.55 8.24 8.74 1n83A1 VAL 379 HA -0.07 0.27 1.12 -0.75 4.13 4.70 1n83A1 VAL 379 HB -0.27 -0.05 -0.18 -0.04 2.12 1.58 1n83A1 VAL 379 HG13 0.08 0.02 -0.09 -0.04 0.97 0.94 1n83A1 VAL 379 HG23 0.07 0.05 -0.05 -0.04 0.95 0.98 1n83A1 TYR 380 H -0.18 0.71 0.28 -0.55 8.29 8.55 1n83A1 TYR 380 HA -0.76 0.09 0.34 -0.75 4.56 3.47 1n83A1 TYR 380 HB2 -0.89 0.05 0.07 -0.04 3.06 2.25 1n83A1 TYR 380 HB3 -0.26 -0.02 0.16 -0.04 2.98 2.81 1n83A1 TYR 380 HD2 -0.39 -0.00 -0.26 -0.04 7.15 6.46 1n83A1 TYR 380 HE2 -0.24 0.14 -0.19 -0.04 6.85 6.52 1n83A1 PHE 381 H -0.18 0.83 0.30 -0.55 8.34 8.73 1n83A1 PHE 381 HA -0.16 0.07 0.81 -0.75 4.62 4.58 1n83A1 PHE 381 HB2 0.12 0.06 -0.24 -0.04 3.15 3.06 1n83A1 PHE 381 HB3 0.11 0.03 0.04 -0.04 3.06 3.19 1n83A1 PHE 381 HD2 -0.14 0.00 -0.06 -0.04 7.28 7.03 1n83A1 PHE 381 HE2 -0.50 -0.00 -0.09 -0.04 7.38 6.75 1n83A1 PHE 381 HZ -0.15 -0.01 -0.11 -0.04 7.32 7.02 1n83A1 ASP 382 H -0.55 0.17 0.11 -0.55 8.40 7.58 1n83A1 ASP 382 HA -0.40 0.04 0.34 -0.75 4.63 3.84 1n83A1 ASP 382 HB2 -1.59 -0.03 -0.12 -0.04 2.71 0.93 1n83A1 ASP 382 HB3 -0.34 0.12 0.04 -0.04 2.70 2.47 1n83A1 GLY 383 H -0.57 0.05 -0.35 -0.55 8.43 7.01 1n83A1 GLY 383 HA2 -0.26 -0.02 0.26 -0.51 4.01 3.49 1n83A1 GLY 383 HA3 -0.15 0.16 0.60 -0.51 4.01 4.11 1n83A1 LYS 384 H -0.37 0.39 -0.32 -0.55 8.42 7.57 1n83A1 LYS 384 HA -0.17 0.27 0.91 -0.75 4.32 4.57 1n83A1 LYS 384 HB2 -2.38 -0.08 -0.11 -0.04 1.87 -0.74 1n83A1 LYS 384 HB3 -0.68 0.17 0.05 -0.04 1.79 1.29 1n83A1 LYS 384 HG2 -0.33 0.12 -0.17 -0.04 1.46 1.04 1n83A1 LYS 384 HG3 -0.40 -0.07 -0.34 -0.04 1.46 0.61 1n83A1 LYS 384 HD2 -0.43 -0.14 -0.13 -0.04 1.69 0.95 1n83A1 LYS 384 HD3 -0.31 0.18 -0.40 -0.04 1.68 1.10 1n83A1 LYS 384 HE2 -0.13 0.04 -0.08 -0.04 2.99 2.77 1n83A1 LYS 384 HE3 -0.04 -0.01 -0.06 -0.04 2.99 2.84 1n83A1 TYR 385 H 0.01 0.61 0.13 -0.55 8.29 8.49 1n83A1 TYR 385 HA 0.08 0.17 0.54 -0.75 4.56 4.59 1n83A1 TYR 385 HB2 -0.09 0.09 -0.15 -0.04 3.06 2.87 1n83A1 TYR 385 HB3 -0.02 -0.07 -0.23 -0.04 2.98 2.62 1n83A1 TYR 385 HD2 -0.10 0.01 -0.35 -0.04 7.15 6.67 1n83A1 TYR 385 HE2 -0.25 -0.01 -0.41 -0.04 6.85 6.15 1n83A1 ALA 386 H 0.20 0.82 0.35 -0.55 8.40 9.22 1n83A1 ALA 386 HA 0.38 0.01 0.87 -0.75 4.34 4.84 1n83A1 ALA 386 HB3 0.28 0.04 0.08 -0.04 1.41 1.77 1n83A1 SER 387 H 0.16 0.07 0.21 -0.55 8.46 8.35 1n83A1 SER 387 HA 0.14 0.45 0.83 -0.75 4.49 5.15 1n83A1 SER 387 HB2 -0.02 0.06 0.21 -0.04 3.95 4.15 1n83A1 SER 387 HB3 0.06 0.11 0.15 -0.04 3.93 4.21 1n83A1 PRO 388 HA -0.23 0.10 0.40 -0.51 4.44 4.20 1n83A1 PRO 388 HB2 -0.23 0.00 -0.01 -0.04 2.28 2.00 1n83A1 PRO 388 HB3 -0.44 0.01 0.01 -0.04 2.02 1.56 1n83A1 PRO 388 HG2 -0.40 0.06 0.09 -0.04 2.03 1.73 1n83A1 PRO 388 HG3 -1.69 0.07 0.07 -0.04 2.03 0.44 1n83A1 PRO 388 HD2 -0.19 0.07 0.27 -0.04 3.68 3.78 1n83A1 PRO 388 HD3 -0.36 0.52 0.35 -0.04 3.65 4.12 1n83A1 ASP 389 H -0.07 0.14 -0.35 -0.55 8.40 7.57 1n83A1 ASP 389 HA -0.03 0.06 0.26 -0.75 4.63 4.17 1n83A1 ASP 389 HB2 -0.02 -0.02 0.01 -0.04 2.71 2.64 1n83A1 ASP 389 HB3 -0.02 0.04 -0.05 -0.04 2.70 2.63 1n83A1 VAL 390 H -0.10 0.40 -0.41 -0.55 8.24 7.58 1n83A1 VAL 390 HA -0.21 0.06 0.37 -0.75 4.13 3.59 1n83A1 VAL 390 HB -0.62 0.21 0.04 -0.04 2.12 1.71 1n83A1 VAL 390 HG13 -1.23 0.00 -0.12 -0.04 0.97 -0.41 1n83A1 VAL 390 HG23 -0.11 -0.04 0.07 -0.04 0.95 0.83 1n83A1 PHE 391 H -0.04 0.46 -0.42 -0.55 8.34 7.79 1n83A1 PHE 391 HA -0.18 0.17 0.58 -0.75 4.62 4.44 1n83A1 PHE 391 HB2 -0.10 0.12 0.02 -0.04 3.15 3.14 1n83A1 PHE 391 HB3 -0.15 -0.08 0.08 -0.04 3.06 2.87 1n83A1 PHE 391 HD2 -0.24 0.02 -0.05 -0.04 7.28 6.97 1n83A1 PHE 391 HE2 -0.68 0.04 -0.13 -0.04 7.38 6.56 1n83A1 PHE 391 HZ -0.78 0.03 -0.11 -0.04 7.32 6.42 1n83A1 LYS 392 H -0.01 0.46 -0.35 -0.55 8.42 7.96 1n83A1 LYS 392 HA 0.05 -0.07 0.32 -0.75 4.32 3.87 1n83A1 LYS 392 HB2 0.01 0.04 0.14 -0.04 1.87 2.03 1n83A1 LYS 392 HB3 0.01 0.07 0.09 -0.04 1.79 1.93 1n83A1 LYS 392 HG2 0.04 0.05 -0.22 -0.04 1.46 1.28 1n83A1 LYS 392 HG3 0.04 -0.10 0.04 -0.04 1.46 1.40 1n83A1 LYS 392 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 1n83A1 LYS 392 HD3 0.02 0.06 0.00 -0.04 1.68 1.72 1n83A1 LYS 392 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1n83A1 LYS 392 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 1n83A1 SER 393 H 0.03 0.22 -0.28 -0.55 8.46 7.88 1n83A1 SER 393 HA 0.08 0.06 0.34 -0.75 4.49 4.22 1n83A1 SER 393 HB2 0.05 -0.03 -0.02 -0.04 3.95 3.91 1n83A1 SER 393 HB3 0.09 -0.05 -0.15 -0.04 3.93 3.78 1n83A1 LEU 394 H 0.06 0.44 -0.38 -0.55 8.37 7.94 1n83A1 LEU 394 HA 0.21 0.07 0.48 -0.75 4.35 4.36 1n83A1 LEU 394 HB2 -0.00 -0.03 0.01 -0.04 1.64 1.58 1n83A1 LEU 394 HB3 -0.23 -0.03 -0.04 -0.04 1.64 1.30 1n83A1 LEU 394 HG -0.07 0.03 -0.01 -0.04 1.64 1.55 1n83A1 LEU 394 HD13 -0.24 -0.01 -0.03 -0.04 0.93 0.60 1n83A1 LEU 394 HD23 -0.74 0.02 -0.19 -0.04 0.89 -0.06 1n83A1 GLY 395 H 0.13 0.48 -0.20 -0.55 8.43 8.29 1n83A1 GLY 395 HA2 0.13 0.01 0.31 -0.51 4.01 3.96 1n83A1 GLY 395 HA3 0.21 0.12 0.53 -0.51 4.01 4.36 1n83A1 CYS 396 H 0.12 0.15 -0.16 -0.55 8.50 8.06 1n83A1 CYS 396 HA 0.16 0.22 0.80 -0.75 4.58 5.01 1n83A1 CYS 396 HB2 0.12 0.02 0.02 -0.04 2.97 3.09 1n83A1 CYS 396 HB3 0.22 -0.10 0.11 -0.04 2.97 3.16 1n83A1 GLU 397 H 0.10 0.26 -0.07 -0.55 8.60 8.33 1n83A1 GLU 397 HA 0.05 0.09 0.25 -0.75 4.29 3.93 1n83A1 GLU 397 HB2 0.05 0.01 0.06 -0.04 2.09 2.18 1n83A1 GLU 397 HB3 0.03 0.04 0.00 -0.04 1.99 2.03 1n83A1 GLU 397 HG2 0.07 -0.03 0.04 -0.04 2.34 2.38 1n83A1 GLU 397 HG3 0.04 0.06 0.02 -0.04 2.34 2.42 1n83A1 ASP 398 H 0.10 0.13 -0.16 -0.55 8.40 7.92 1n83A1 ASP 398 HA 0.06 0.10 0.40 -0.75 4.63 4.43 1n83A1 ASP 398 HB2 0.11 -0.00 0.04 -0.04 2.71 2.82 1n83A1 ASP 398 HB3 0.08 0.06 -0.03 -0.04 2.70 2.76 1n83A1 PHE 399 H 0.25 0.12 -0.25 -0.55 8.34 7.91 1n83A1 PHE 399 HA 0.15 0.07 0.42 -0.75 4.62 4.50 1n83A1 PHE 399 HB2 0.08 0.01 0.04 -0.04 3.15 3.24 1n83A1 PHE 399 HB3 0.03 0.08 0.10 -0.04 3.06 3.23 1n83A1 PHE 399 HD2 -0.03 -0.00 -0.07 -0.04 7.28 7.13 1n83A1 PHE 399 HE2 -0.12 0.12 -0.02 -0.04 7.38 7.31 1n83A1 PHE 399 HZ 0.07 0.02 -0.05 -0.04 7.32 7.32 1n83A1 ILE 400 H 0.11 0.60 -0.07 -0.55 8.25 8.34 1n83A1 ILE 400 HA -0.24 0.04 0.45 -0.75 4.18 3.67 1n83A1 ILE 400 HB 0.01 0.05 0.08 -0.04 1.89 1.98 1n83A1 ILE 400 HG12 0.09 0.09 -0.00 -0.04 1.49 1.62 1n83A1 ILE 400 HG13 0.04 0.01 -0.09 -0.04 1.21 1.12 1n83A1 ILE 400 HG23 -0.05 0.01 -0.09 -0.04 0.93 0.76 1n83A1 ILE 400 HD13 -0.30 -0.00 -0.04 -0.04 0.88 0.50 1n83A1 SER 401 H 0.02 0.62 -0.15 -0.55 8.46 8.40 1n83A1 SER 401 HA 0.02 -0.01 0.39 -0.75 4.49 4.14 1n83A1 SER 401 HB2 0.02 -0.04 0.03 -0.04 3.95 3.92 1n83A1 SER 401 HB3 0.01 0.01 0.10 -0.04 3.93 4.00 1n83A1 PHE 402 H 0.10 0.47 -0.28 -0.55 8.34 8.08 1n83A1 PHE 402 HA -0.06 -0.01 0.44 -0.75 4.62 4.23 1n83A1 PHE 402 HB2 -0.06 0.07 0.15 -0.04 3.15 3.27 1n83A1 PHE 402 HB3 -0.25 0.16 0.22 -0.04 3.06 3.14 1n83A1 PHE 402 HD2 -0.02 -0.04 0.05 -0.04 7.28 7.23 1n83A1 PHE 402 HE2 -0.01 0.00 -0.14 -0.04 7.38 7.19 1n83A1 PHE 402 HZ -0.04 0.02 -0.00 -0.04 7.32 7.25 1n83A1 VAL 403 H -0.35 0.63 -0.03 -0.55 8.24 7.94 1n83A1 VAL 403 HA -0.60 -0.00 0.34 -0.75 4.13 3.12 1n83A1 VAL 403 HB -0.28 0.12 0.19 -0.04 2.12 2.12 1n83A1 VAL 403 HG13 -0.33 -0.01 -0.17 -0.04 0.97 0.42 1n83A1 VAL 403 HG23 -1.08 0.03 0.01 -0.04 0.95 -0.13 1n83A1 PHE 404 H 0.27 0.57 -0.15 -0.55 8.34 8.49 1n83A1 PHE 404 HA 0.11 0.02 0.31 -0.75 4.62 4.30 1n83A1 PHE 404 HB2 0.05 0.09 0.12 -0.04 3.15 3.37 1n83A1 PHE 404 HB3 0.20 -0.02 -0.02 -0.04 3.06 3.17 1n83A1 PHE 404 HD2 0.07 0.09 -0.06 -0.04 7.28 7.34 1n83A1 PHE 404 HE2 -0.13 0.04 -0.12 -0.04 7.38 7.14 1n83A1 PHE 404 HZ 0.21 0.09 -0.30 -0.04 7.32 7.28 1n83A1 GLU 405 H 0.15 0.63 -0.15 -0.55 8.60 8.68 1n83A1 GLU 405 HA 0.07 -0.00 0.47 -0.75 4.29 4.08 1n83A1 GLU 405 HB2 0.09 0.05 0.13 -0.04 2.09 2.31 1n83A1 GLU 405 HB3 0.17 0.09 0.16 -0.04 1.99 2.37 1n83A1 GLU 405 HG2 0.06 -0.02 -0.18 -0.04 2.34 2.16 1n83A1 GLU 405 HG3 0.03 -0.04 0.06 -0.04 2.34 2.36 1n83A1 PHE 406 H 0.11 0.68 -0.13 -0.55 8.34 8.45 1n83A1 PHE 406 HA -0.09 -0.03 0.47 -0.75 4.62 4.21 1n83A1 PHE 406 HB2 -0.23 0.01 0.08 -0.04 3.15 2.97 1n83A1 PHE 406 HB3 -0.37 0.16 0.13 -0.04 3.06 2.94 1n83A1 PHE 406 HD2 -0.14 0.03 -0.10 -0.04 7.28 7.03 1n83A1 PHE 406 HE2 0.01 0.06 -0.16 -0.04 7.38 7.25 1n83A1 PHE 406 HZ 0.08 -0.01 -0.09 -0.04 7.32 7.26 1n83A1 GLY 407 H -0.31 0.61 -0.11 -0.55 8.43 8.08 1n83A1 GLY 407 HA2 -0.64 0.01 0.38 -0.51 4.01 3.25 1n83A1 GLY 407 HA3 -1.60 0.06 0.24 -0.51 4.01 2.20 1n83A1 LYS 408 H -0.33 0.67 -0.12 -0.55 8.42 8.09 1n83A1 LYS 408 HA -0.06 -0.05 0.39 -0.75 4.32 3.84 1n83A1 LYS 408 HB2 0.09 0.09 0.15 -0.04 1.87 2.16 1n83A1 LYS 408 HB3 -0.03 0.07 0.10 -0.04 1.79 1.89 1n83A1 LYS 408 HG2 0.01 -0.03 -0.06 -0.04 1.46 1.34 1n83A1 LYS 408 HG3 0.09 -0.06 0.06 -0.04 1.46 1.52 1n83A1 LYS 408 HD2 0.07 -0.02 -0.00 -0.04 1.69 1.70 1n83A1 LYS 408 HD3 0.06 -0.02 -0.01 -0.04 1.68 1.66 1n83A1 LYS 408 HE2 0.20 0.11 0.08 -0.04 2.99 3.34 1n83A1 LYS 408 HE3 0.22 -0.01 0.00 -0.04 2.99 3.16 1n83A1 SER 409 H -0.22 0.62 -0.15 -0.55 8.46 8.17 1n83A1 SER 409 HA -0.15 -0.01 0.38 -0.75 4.49 3.96 1n83A1 SER 409 HB2 -0.11 0.06 0.13 -0.04 3.95 3.98 1n83A1 SER 409 HB3 -0.34 0.06 0.18 -0.04 3.93 3.79 1n83A1 LEU 410 H -0.56 0.73 -0.02 -0.55 8.37 7.98 1n83A1 LEU 410 HA -0.32 0.00 0.52 -0.75 4.35 3.80 1n83A1 LEU 410 HB2 -0.86 0.08 0.14 -0.04 1.64 0.96 1n83A1 LEU 410 HB3 -0.37 0.05 0.10 -0.04 1.64 1.38 1n83A1 LEU 410 HG -0.16 -0.06 0.00 -0.04 1.64 1.38 1n83A1 LEU 410 HD13 -0.22 -0.02 0.03 -0.04 0.93 0.69 1n83A1 LEU 410 HD23 -0.01 0.01 0.04 -0.04 0.89 0.89 1n83A1 CYS 411 H -0.28 0.73 -0.06 -0.55 8.50 8.35 1n83A1 CYS 411 HA -0.17 -0.02 0.55 -0.75 4.58 4.19 1n83A1 CYS 411 HB2 -0.10 0.12 0.18 -0.04 2.97 3.13 1n83A1 CYS 411 HB3 -0.08 -0.12 0.04 -0.04 2.97 2.77 1n83A1 SER 412 H -0.21 0.54 -0.31 -0.55 8.46 7.93 1n83A1 SER 412 HA -0.26 -0.03 0.33 -0.75 4.49 3.77 1n83A1 SER 412 HB2 -0.09 -0.11 0.12 -0.04 3.95 3.83 1n83A1 SER 412 HB3 -0.12 0.12 0.16 -0.04 3.93 4.05 1n83A1 MET 413 H -0.26 0.37 -0.71 -0.55 8.47 7.32 1n83A1 MET 413 HA -0.12 0.08 0.55 -0.75 4.52 4.28 1n83A1 MET 413 HB2 -0.18 0.18 0.07 -0.04 2.15 2.18 1n83A1 MET 413 HB3 -0.14 -0.12 0.02 -0.04 2.03 1.74 1n83A1 MET 413 HG2 -0.14 -0.06 -0.07 -0.04 2.63 2.32 1n83A1 MET 413 HG3 -0.18 0.19 0.00 -0.04 2.56 2.54 1n83A1 MET 413 HE3 -0.17 0.02 -0.10 -0.04 2.10 1.81 1n83A1 HIS 414 H -0.44 0.51 -0.13 -0.55 8.41 7.80 1n83A1 HIS 414 HA -0.04 0.04 0.35 -0.75 4.63 4.23 1n83A1 HIS 414 HB2 -0.09 0.08 0.01 -0.04 3.26 3.23 1n83A1 HIS 414 HB3 -0.02 -0.08 0.12 -0.04 3.20 3.18 1n83A1 HIS 414 HD2 -0.09 0.05 -0.19 -0.04 6.97 6.69 1n83A1 HIS 414 HE1 -0.01 -0.08 -0.00 -0.04 7.75 7.60 1n83A1 LEU 415 H -0.06 0.13 -0.08 -0.55 8.37 7.81 1n83A1 LEU 415 HA -0.02 0.05 0.52 -0.75 4.35 4.14 1n83A1 LEU 415 HB2 -0.04 0.02 0.01 -0.04 1.64 1.58 1n83A1 LEU 415 HB3 -0.05 -0.06 -0.06 -0.04 1.64 1.44 1n83A1 LEU 415 HG -0.12 0.05 -0.07 -0.04 1.64 1.46 1n83A1 LEU 415 HD13 -0.12 -0.00 -0.06 -0.04 0.93 0.71 1n83A1 LEU 415 HD23 -0.14 0.01 -0.10 -0.04 0.89 0.62 1n83A1 THR 416 H 0.01 0.09 0.20 -0.55 8.28 8.03 1n83A1 THR 416 HA 0.02 0.22 0.67 -0.75 4.39 4.55 1n83A1 THR 416 HB 0.01 -0.03 0.21 -0.04 4.32 4.46 1n83A1 THR 416 HG23 0.03 0.07 0.10 -0.04 1.22 1.38 1n83A1 GLU 417 H 0.01 0.20 0.18 -0.55 8.60 8.44 1n83A1 GLU 417 HA -0.03 0.15 0.43 -0.75 4.29 4.09 1n83A1 GLU 417 HB2 0.04 -0.03 0.18 -0.04 2.09 2.23 1n83A1 GLU 417 HB3 0.11 0.09 0.02 -0.04 1.99 2.17 1n83A1 GLU 417 HG2 0.05 -0.00 0.14 -0.04 2.34 2.49 1n83A1 GLU 417 HG3 0.08 -0.01 0.10 -0.04 2.34 2.47 1n83A1 ASP 418 H -0.01 0.10 -0.09 -0.55 8.40 7.85 1n83A1 ASP 418 HA -0.03 0.13 0.44 -0.75 4.63 4.41 1n83A1 ASP 418 HB2 -0.02 -0.02 0.05 -0.04 2.71 2.69 1n83A1 ASP 418 HB3 -0.01 0.07 -0.01 -0.04 2.70 2.71 1n83A1 GLU 419 H -0.03 0.04 -0.37 -0.55 8.60 7.69 1n83A1 GLU 419 HA -0.01 0.07 0.41 -0.75 4.29 4.01 1n83A1 GLU 419 HB2 -0.03 0.05 0.14 -0.04 2.09 2.21 1n83A1 GLU 419 HB3 -0.05 0.04 -0.00 -0.04 1.99 1.95 1n83A1 GLU 419 HG2 -0.02 0.05 -0.06 -0.04 2.34 2.26 1n83A1 GLU 419 HG3 -0.02 -0.07 -0.01 -0.04 2.34 2.21 1n83A1 ILE 420 H -0.08 0.57 -0.21 -0.55 8.25 7.97 1n83A1 ILE 420 HA 0.04 0.02 0.39 -0.75 4.18 3.88 1n83A1 ILE 420 HB -0.23 0.07 0.10 -0.04 1.89 1.79 1n83A1 ILE 420 HG12 0.01 -0.01 -0.08 -0.04 1.49 1.37 1n83A1 ILE 420 HG13 -0.04 0.03 -0.13 -0.04 1.21 1.03 1n83A1 ILE 420 HG23 -0.09 -0.00 -0.21 -0.04 0.93 0.59 1n83A1 ILE 420 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.68 1n83A1 ALA 421 H -0.31 0.54 -0.19 -0.55 8.40 7.89 1n83A1 ALA 421 HA -0.26 0.04 0.36 -0.75 4.34 3.74 1n83A1 ALA 421 HB3 -0.05 0.06 0.01 -0.04 1.41 1.38 1n83A1 LEU 422 H 0.04 0.58 -0.13 -0.55 8.37 8.31 1n83A1 LEU 422 HA 0.16 0.04 0.41 -0.75 4.35 4.21 1n83A1 LEU 422 HB2 0.07 0.07 0.12 -0.04 1.64 1.86 1n83A1 LEU 422 HB3 0.12 -0.04 -0.01 -0.04 1.64 1.67 1n83A1 LEU 422 HG 0.07 0.07 0.04 -0.04 1.64 1.78 1n83A1 LEU 422 HD13 0.06 -0.05 -0.24 -0.04 0.93 0.66 1n83A1 LEU 422 HD23 0.10 0.00 -0.02 -0.04 0.89 0.94 1n83A1 PHE 423 H 0.19 0.54 -0.23 -0.55 8.34 8.29 1n83A1 PHE 423 HA 0.08 0.01 0.45 -0.75 4.62 4.40 1n83A1 PHE 423 HB2 -0.02 0.04 0.08 -0.04 3.15 3.21 1n83A1 PHE 423 HB3 0.01 0.07 0.10 -0.04 3.06 3.19 1n83A1 PHE 423 HD2 -0.03 0.00 -0.04 -0.04 7.28 7.17 1n83A1 PHE 423 HE2 0.04 -0.01 -0.14 -0.04 7.38 7.23 1n83A1 PHE 423 HZ 0.10 -0.00 -0.13 -0.04 7.32 7.25 1n83A1 SER 424 H 0.10 0.68 -0.16 -0.55 8.46 8.54 1n83A1 SER 424 HA -0.06 -0.02 0.39 -0.75 4.49 4.05 1n83A1 SER 424 HB2 -0.05 0.17 0.16 -0.04 3.95 4.19 1n83A1 SER 424 HB3 -0.07 -0.06 -0.02 -0.04 3.93 3.74 1n83A1 ALA 425 H 0.27 0.52 -0.20 -0.55 8.40 8.44 1n83A1 ALA 425 HA 0.18 0.03 0.41 -0.75 4.34 4.21 1n83A1 ALA 425 HB3 0.15 0.02 0.07 -0.04 1.41 1.60 1n83A1 PHE 426 H 0.24 0.38 -0.42 -0.55 8.34 7.98 1n83A1 PHE 426 HA 0.04 0.02 0.41 -0.75 4.62 4.33 1n83A1 PHE 426 HB2 0.10 0.04 0.07 -0.04 3.15 3.31 1n83A1 PHE 426 HB3 0.00 0.15 0.19 -0.04 3.06 3.37 1n83A1 PHE 426 HD2 0.01 0.03 -0.11 -0.04 7.28 7.17 1n83A1 PHE 426 HE2 0.08 -0.03 -0.05 -0.04 7.38 7.35 1n83A1 PHE 426 HZ 0.07 -0.04 -0.04 -0.04 7.32 7.28 1n83A1 VAL 427 H -0.03 0.56 -0.10 -0.55 8.24 8.12 1n83A1 VAL 427 HA -0.15 0.01 0.22 -0.75 4.13 3.45 1n83A1 VAL 427 HB -0.08 -0.05 0.01 -0.04 2.12 1.96 1n83A1 VAL 427 HG13 -0.31 0.01 -0.03 -0.04 0.97 0.60 1n83A1 VAL 427 HG23 -0.13 0.04 -0.09 -0.04 0.95 0.73 1n83A1 LEU 428 H -0.00 0.32 -0.48 -0.55 8.37 7.67 1n83A1 LEU 428 HA 0.01 0.04 0.54 -0.75 4.35 4.20 1n83A1 LEU 428 HB2 0.08 0.10 0.06 -0.04 1.64 1.84 1n83A1 LEU 428 HB3 0.03 0.05 0.07 -0.04 1.64 1.76 1n83A1 LEU 428 HG 0.06 -0.04 -0.16 -0.04 1.64 1.46 1n83A1 LEU 428 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.80 1n83A1 LEU 428 HD23 -0.19 -0.01 -0.06 -0.04 0.89 0.59 1n83A1 MET 429 H -0.04 0.50 -0.22 -0.55 8.47 8.17 1n83A1 MET 429 HA 0.02 0.04 0.39 -0.75 4.52 4.22 1n83A1 MET 429 HB2 -0.05 0.08 0.18 -0.04 2.15 2.32 1n83A1 MET 429 HB3 -0.01 -0.10 0.09 -0.04 2.03 1.97 1n83A1 MET 429 HG2 0.01 0.16 0.07 -0.04 2.63 2.83 1n83A1 MET 429 HG3 0.02 -0.05 -0.03 -0.04 2.56 2.46 1n83A1 MET 429 HE3 0.06 -0.02 -0.10 -0.04 2.10 1.99 1n83A1 SER 430 H -0.05 0.55 -0.35 -0.55 8.46 8.06 1n83A1 SER 430 HA -0.19 0.10 0.62 -0.75 4.49 4.26 1n83A1 SER 430 HB2 -0.05 0.09 0.09 -0.04 3.95 4.04 1n83A1 SER 430 HB3 -0.08 -0.22 -0.03 -0.04 3.93 3.56 1n83A1 ALA 431 H -0.09 0.21 0.10 -0.55 8.40 8.07 1n83A1 ALA 431 HA -0.04 0.11 0.49 -0.75 4.34 4.15 1n83A1 ALA 431 HB3 -0.04 0.00 0.05 -0.04 1.41 1.38 1n83A1 ASP 432 H -0.06 0.06 -0.34 -0.55 8.40 7.51 1n83A1 ASP 432 HA -0.06 0.23 0.76 -0.75 4.63 4.82 1n83A1 ASP 432 HB2 -0.05 0.01 0.10 -0.04 2.71 2.73 1n83A1 ASP 432 HB3 -0.04 -0.03 -0.03 -0.04 2.70 2.56 1n83A1 ARG 433 H -0.04 0.20 -0.38 -0.55 8.46 7.68 1n83A1 ARG 433 HA -0.05 0.02 0.43 -0.75 4.34 3.99 1n83A1 ARG 433 HB2 -0.01 -0.06 -0.07 -0.04 1.90 1.72 1n83A1 ARG 433 HB3 0.01 0.07 -0.02 -0.04 1.80 1.82 1n83A1 ARG 433 HG2 -0.02 0.09 0.05 -0.04 1.67 1.74 1n83A1 ARG 433 HG3 0.01 0.05 0.02 -0.04 1.67 1.71 1n83A1 ARG 433 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 1n83A1 ARG 433 HD3 -0.02 -0.10 -0.07 -0.04 3.22 3.00 1n83A1 SER 434 H -0.14 0.10 0.17 -0.55 8.46 8.04 1n83A1 SER 434 HA -0.48 0.04 0.47 -0.75 4.49 3.76 1n83A1 SER 434 HB2 -0.40 0.02 0.10 -0.04 3.95 3.63 1n83A1 SER 434 HB3 -1.84 -0.00 0.04 -0.04 3.93 2.09 1n83A1 TRP 435 H -0.48 0.14 0.17 -0.55 7.97 7.24 1n83A1 TRP 435 HA -0.01 0.01 0.30 -0.75 4.62 4.17 1n83A1 TRP 435 HB2 -0.00 0.20 0.04 -0.04 3.23 3.42 1n83A1 TRP 435 HB3 -0.01 -0.05 0.11 -0.04 3.23 3.24 1n83A1 TRP 435 HD1 0.00 0.12 -0.18 -0.04 7.22 7.12 1n83A1 TRP 435 HE1 0.01 0.03 -0.05 -0.04 10.20 10.15 1n83A1 TRP 435 HE3 -0.00 0.01 0.03 -0.04 7.59 7.59 1n83A1 TRP 435 HZ2 0.01 0.02 -0.01 -0.04 7.44 7.41 1n83A1 TRP 435 HZ3 -0.00 -0.00 0.01 -0.04 7.13 7.10 1n83A1 TRP 435 HH2 0.00 0.00 0.00 -0.04 7.19 7.15 1n83A1 LEU 436 H 0.01 0.29 -0.38 -0.55 8.37 7.74 1n83A1 LEU 436 HA 0.06 0.02 0.50 -0.75 4.35 4.17 1n83A1 LEU 436 HB2 -0.01 0.11 -0.03 -0.04 1.64 1.66 1n83A1 LEU 436 HB3 -0.00 -0.20 -0.19 -0.04 1.64 1.21 1n83A1 LEU 436 HG 0.01 0.14 -0.21 -0.04 1.64 1.54 1n83A1 LEU 436 HD13 -0.02 0.06 -0.08 -0.04 0.93 0.85 1n83A1 LEU 436 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.80 1n83A1 GLN 437 H 0.02 0.03 0.15 -0.55 8.47 8.12 1n83A1 GLN 437 HA 0.03 0.22 0.73 -0.75 4.36 4.58 1n83A1 GLN 437 HB2 0.00 -0.13 0.20 -0.04 2.15 2.18 1n83A1 GLN 437 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 1n83A1 GLN 437 HG2 0.03 0.06 0.01 -0.04 2.40 2.47 1n83A1 GLN 437 HG3 0.04 0.10 -0.01 -0.04 2.39 2.48 1n83A1 GLN 437 HE21 -0.00 -0.02 0.03 -0.04 6.97 6.94 1n83A1 GLN 437 HE22 0.01 0.09 0.01 -0.04 7.69 7.77 1n83A1 GLU 438 H -0.01 0.07 0.07 -0.55 8.60 8.19 1n83A1 GLU 438 HA -0.01 0.19 0.63 -0.75 4.29 4.35 1n83A1 GLU 438 HB2 -0.03 0.04 0.20 -0.04 2.09 2.26 1n83A1 GLU 438 HB3 -0.02 -0.02 0.18 -0.04 1.99 2.09 1n83A1 GLU 438 HG2 -0.02 0.09 -0.02 -0.04 2.34 2.36 1n83A1 GLU 438 HG3 -0.02 -0.10 0.10 -0.04 2.34 2.28 1n83A1 LYS 439 H -0.01 0.46 -0.36 -0.55 8.42 7.96 1n83A1 LYS 439 HA -0.02 0.09 0.29 -0.75 4.32 3.93 1n83A1 LYS 439 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.87 1n83A1 LYS 439 HB3 -0.02 0.04 0.00 -0.04 1.79 1.77 1n83A1 LYS 439 HG2 -0.02 -0.07 -0.09 -0.04 1.46 1.23 1n83A1 LYS 439 HG3 -0.01 0.12 -0.11 -0.04 1.46 1.41 1n83A1 LYS 439 HD2 -0.04 -0.05 0.00 -0.04 1.69 1.56 1n83A1 LYS 439 HD3 -0.04 0.02 0.04 -0.04 1.68 1.66 1n83A1 LYS 439 HE2 -0.06 0.30 0.02 -0.04 2.99 3.21 1n83A1 LYS 439 HE3 -0.05 -0.15 -0.01 -0.04 2.99 2.74 1n83A1 VAL 440 H -0.01 0.14 -0.11 -0.55 8.24 7.71 1n83A1 VAL 440 HA -0.01 0.10 0.39 -0.75 4.13 3.86 1n83A1 VAL 440 HB -0.01 -0.02 0.07 -0.04 2.12 2.12 1n83A1 VAL 440 HG13 -0.00 0.02 -0.08 -0.04 0.97 0.86 1n83A1 VAL 440 HG23 -0.01 0.02 0.03 -0.04 0.95 0.96 1n83A1 LYS 441 H -0.01 0.09 -0.21 -0.55 8.42 7.73 1n83A1 LYS 441 HA -0.01 0.06 0.42 -0.75 4.32 4.04 1n83A1 LYS 441 HB2 -0.01 -0.01 0.08 -0.04 1.87 1.88 1n83A1 LYS 441 HB3 -0.02 0.06 0.13 -0.04 1.79 1.91 1n83A1 LYS 441 HG2 -0.02 0.04 -0.26 -0.04 1.46 1.19 1n83A1 LYS 441 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.41 1n83A1 LYS 441 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1n83A1 LYS 441 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.54 1n83A1 LYS 441 HE2 -0.04 0.04 -0.17 -0.04 2.99 2.79 1n83A1 LYS 441 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.88 1n83A1 ILE 442 H -0.02 0.46 -0.14 -0.55 8.25 8.00 1n83A1 ILE 442 HA -0.01 0.05 0.34 -0.75 4.18 3.80 1n83A1 ILE 442 HB -0.03 0.05 0.06 -0.04 1.89 1.93 1n83A1 ILE 442 HG12 -0.03 0.03 -0.07 -0.04 1.49 1.38 1n83A1 ILE 442 HG13 -0.03 -0.01 0.02 -0.04 1.21 1.15 1n83A1 ILE 442 HG23 -0.03 0.03 -0.41 -0.04 0.93 0.48 1n83A1 ILE 442 HD13 -0.03 -0.02 -0.14 -0.04 0.88 0.65 1n83A1 GLU 443 H -0.02 0.63 -0.10 -0.55 8.60 8.57 1n83A1 GLU 443 HA -0.03 -0.01 0.42 -0.75 4.29 3.91 1n83A1 GLU 443 HB2 -0.02 0.01 0.13 -0.04 2.09 2.17 1n83A1 GLU 443 HB3 -0.01 0.11 0.19 -0.04 1.99 2.23 1n83A1 GLU 443 HG2 0.00 -0.01 -0.03 -0.04 2.34 2.26 1n83A1 GLU 443 HG3 0.00 -0.02 -0.22 -0.04 2.34 2.07 1n83A1 LYS 444 H -0.00 0.49 -0.20 -0.55 8.42 8.16 1n83A1 LYS 444 HA 0.01 -0.01 0.43 -0.75 4.32 3.99 1n83A1 LYS 444 HB2 0.00 0.13 0.16 -0.04 1.87 2.12 1n83A1 LYS 444 HB3 0.01 -0.06 0.05 -0.04 1.79 1.76 1n83A1 LYS 444 HG2 0.00 0.40 0.13 -0.04 1.46 1.95 1n83A1 LYS 444 HG3 0.00 -0.06 0.01 -0.04 1.46 1.37 1n83A1 LYS 444 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1n83A1 LYS 444 HD3 0.01 -0.05 -0.06 -0.04 1.68 1.53 1n83A1 LYS 444 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 1n83A1 LYS 444 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1n83A1 LEU 445 H 0.00 0.49 -0.11 -0.55 8.37 8.21 1n83A1 LEU 445 HA 0.02 -0.01 0.50 -0.75 4.35 4.11 1n83A1 LEU 445 HB2 0.01 0.13 0.19 -0.04 1.64 1.92 1n83A1 LEU 445 HB3 0.02 0.01 0.05 -0.04 1.64 1.67 1n83A1 LEU 445 HG 0.01 0.05 0.06 -0.04 1.64 1.71 1n83A1 LEU 445 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.81 1n83A1 LEU 445 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 1n83A1 GLN 446 H -0.01 0.64 -0.04 -0.55 8.47 8.51 1n83A1 GLN 446 HA 0.00 0.04 0.46 -0.75 4.36 4.11 1n83A1 GLN 446 HB2 -0.11 0.33 0.25 -0.04 2.15 2.58 1n83A1 GLN 446 HB3 -0.07 -0.05 0.16 -0.04 2.02 2.02 1n83A1 GLN 446 HG2 -0.24 -0.19 0.03 -0.04 2.40 1.96 1n83A1 GLN 446 HG3 -0.44 0.18 0.14 -0.04 2.39 2.23 1n83A1 GLN 446 HE21 -0.63 -0.16 -0.04 -0.04 6.97 6.10 1n83A1 GLN 446 HE22 -1.09 0.55 -0.10 -0.04 7.69 7.01 1n83A1 GLN 447 H 0.03 0.59 -0.11 -0.55 8.47 8.43 1n83A1 GLN 447 HA 0.11 -0.02 0.45 -0.75 4.36 4.14 1n83A1 GLN 447 HB2 0.04 0.17 0.19 -0.04 2.15 2.51 1n83A1 GLN 447 HB3 0.05 -0.08 0.02 -0.04 2.02 1.97 1n83A1 GLN 447 HG2 0.05 -0.08 0.04 -0.04 2.40 2.38 1n83A1 GLN 447 HG3 0.03 0.36 0.11 -0.04 2.39 2.85 1n83A1 GLN 447 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 1n83A1 GLN 447 HE22 0.03 -0.01 -0.00 -0.04 7.69 7.66 1n83A1 LYS 448 H 0.05 0.51 -0.15 -0.55 8.42 8.28 1n83A1 LYS 448 HA 0.06 -0.02 0.46 -0.75 4.32 4.06 1n83A1 LYS 448 HB2 0.05 0.19 0.21 -0.04 1.87 2.28 1n83A1 LYS 448 HB3 0.05 -0.06 0.04 -0.04 1.79 1.78 1n83A1 LYS 448 HG2 0.03 -0.07 0.05 -0.04 1.46 1.43 1n83A1 LYS 448 HG3 0.03 0.12 0.10 -0.04 1.46 1.67 1n83A1 LYS 448 HD2 0.03 0.03 -0.01 -0.04 1.69 1.70 1n83A1 LYS 448 HD3 0.04 -0.02 0.01 -0.04 1.68 1.66 1n83A1 LYS 448 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.94 1n83A1 LYS 448 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 1n83A1 ILE 449 H 0.09 0.55 -0.16 -0.55 8.25 8.19 1n83A1 ILE 449 HA 0.11 -0.02 0.48 -0.75 4.18 4.00 1n83A1 ILE 449 HB 0.15 0.16 0.19 -0.04 1.89 2.35 1n83A1 ILE 449 HG12 0.08 -0.08 0.01 -0.04 1.49 1.46 1n83A1 ILE 449 HG13 0.07 0.01 0.06 -0.04 1.21 1.31 1n83A1 ILE 449 HG23 0.23 -0.04 -0.20 -0.04 0.93 0.88 1n83A1 ILE 449 HD13 0.05 0.01 -0.15 -0.04 0.88 0.75 1n83A1 GLN 450 H 0.22 0.74 -0.05 -0.55 8.47 8.83 1n83A1 GLN 450 HA 0.13 -0.01 0.43 -0.75 4.36 4.15 1n83A1 GLN 450 HB2 0.44 0.11 0.14 -0.04 2.15 2.79 1n83A1 GLN 450 HB3 0.16 0.10 0.15 -0.04 2.02 2.40 1n83A1 GLN 450 HG2 0.03 -0.07 -0.07 -0.04 2.40 2.24 1n83A1 GLN 450 HG3 -0.12 -0.03 0.05 -0.04 2.39 2.25 1n83A1 GLN 450 HE21 0.07 -0.00 -0.03 -0.04 6.97 6.97 1n83A1 GLN 450 HE22 0.04 -0.04 -0.05 -0.04 7.69 7.59 1n83A1 LEU 451 H 0.10 0.56 -0.21 -0.55 8.37 8.28 1n83A1 LEU 451 HA 0.06 -0.01 0.42 -0.75 4.35 4.07 1n83A1 LEU 451 HB2 0.06 0.17 0.19 -0.04 1.64 2.02 1n83A1 LEU 451 HB3 0.04 -0.07 0.05 -0.04 1.64 1.62 1n83A1 LEU 451 HG 0.06 0.22 0.09 -0.04 1.64 1.97 1n83A1 LEU 451 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 1n83A1 LEU 451 HD23 0.04 -0.03 0.00 -0.04 0.89 0.86 1n83A1 ALA 452 H 0.09 0.51 -0.15 -0.55 8.40 8.31 1n83A1 ALA 452 HA 0.16 -0.01 0.45 -0.75 4.34 4.19 1n83A1 ALA 452 HB3 0.11 0.04 0.11 -0.04 1.41 1.62 1n83A1 LEU 453 H 0.09 0.69 -0.13 -0.55 8.37 8.48 1n83A1 LEU 453 HA 0.05 -0.01 0.49 -0.75 4.35 4.12 1n83A1 LEU 453 HB2 0.09 0.06 0.00 -0.04 1.64 1.75 1n83A1 LEU 453 HB3 0.02 0.12 0.17 -0.04 1.64 1.91 1n83A1 LEU 453 HG -0.05 -0.06 -0.28 -0.04 1.64 1.21 1n83A1 LEU 453 HD13 0.02 -0.04 -0.02 -0.04 0.93 0.86 1n83A1 LEU 453 HD23 -0.09 0.01 -0.07 -0.04 0.89 0.70 1n83A1 GLN 454 H 0.04 0.71 -0.09 -0.55 8.47 8.59 1n83A1 GLN 454 HA -0.00 -0.08 0.44 -0.75 4.36 3.97 1n83A1 GLN 454 HB2 0.01 0.04 0.14 -0.04 2.15 2.29 1n83A1 GLN 454 HB3 0.05 0.16 0.18 -0.04 2.02 2.37 1n83A1 GLN 454 HG2 0.03 0.03 -0.12 -0.04 2.40 2.30 1n83A1 GLN 454 HG3 0.01 -0.11 0.07 -0.04 2.39 2.31 1n83A1 GLN 454 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 1n83A1 GLN 454 HE22 0.00 -0.05 0.01 -0.04 7.69 7.61 1n83A1 HIS 455 H 0.15 0.62 -0.18 -0.55 8.41 8.45 1n83A1 HIS 455 HA 0.01 -0.01 0.37 -0.75 4.63 4.25 1n83A1 HIS 455 HB2 0.03 -0.01 0.10 -0.04 3.26 3.34 1n83A1 HIS 455 HB3 0.03 0.12 0.24 -0.04 3.20 3.55 1n83A1 HIS 455 HD2 0.03 0.06 -0.17 -0.04 6.97 6.84 1n83A1 HIS 455 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.70 1n83A1 VAL 456 H -0.00 0.57 -0.20 -0.55 8.24 8.06 1n83A1 VAL 456 HA -0.28 0.03 0.40 -0.75 4.13 3.53 1n83A1 VAL 456 HB -0.02 0.12 0.14 -0.04 2.12 2.31 1n83A1 VAL 456 HG13 -0.05 -0.04 -0.18 -0.04 0.97 0.65 1n83A1 VAL 456 HG23 -0.03 0.05 0.02 -0.04 0.95 0.95 1n83A1 LEU 457 H -0.03 0.55 -0.16 -0.55 8.37 8.18 1n83A1 LEU 457 HA -0.01 0.01 0.51 -0.75 4.35 4.11 1n83A1 LEU 457 HB2 -0.02 0.11 0.19 -0.04 1.64 1.88 1n83A1 LEU 457 HB3 -0.02 -0.09 -0.03 -0.04 1.64 1.46 1n83A1 LEU 457 HG -0.04 0.16 0.04 -0.04 1.64 1.77 1n83A1 LEU 457 HD13 -0.08 -0.04 -0.12 -0.04 0.93 0.65 1n83A1 LEU 457 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.76 1n83A1 GLN 458 H -0.02 0.62 -0.04 -0.55 8.47 8.48 1n83A1 GLN 458 HA 0.00 0.03 0.29 -0.75 4.36 3.92 1n83A1 GLN 458 HB2 0.01 -0.02 0.14 -0.04 2.15 2.24 1n83A1 GLN 458 HB3 0.01 -0.05 0.08 -0.04 2.02 2.02 1n83A1 GLN 458 HG2 0.02 0.37 0.12 -0.04 2.40 2.87 1n83A1 GLN 458 HG3 0.03 0.01 -0.11 -0.04 2.39 2.28 1n83A1 GLN 458 HE21 0.05 -0.05 -0.06 -0.04 6.97 6.87 1n83A1 GLN 458 HE22 0.09 0.02 -0.07 -0.04 7.69 7.68 1n83A1 LYS 459 H -0.07 0.19 -0.91 -0.55 8.42 7.07 1n83A1 LYS 459 HA -0.05 0.10 0.62 -0.75 4.32 4.23 1n83A1 LYS 459 HB2 -0.18 0.12 0.08 -0.04 1.87 1.84 1n83A1 LYS 459 HB3 -0.14 0.20 0.11 -0.04 1.79 1.92 1n83A1 LYS 459 HG2 -0.09 -0.01 -0.14 -0.04 1.46 1.18 1n83A1 LYS 459 HG3 -0.07 -0.03 0.06 -0.04 1.46 1.38 1n83A1 LYS 459 HD2 -0.13 0.01 0.02 -0.04 1.69 1.55 1n83A1 LYS 459 HD3 -0.07 -0.05 -0.01 -0.04 1.68 1.51 1n83A1 LYS 459 HE2 -0.08 -0.02 -0.01 -0.04 2.99 2.83 1n83A1 LYS 459 HE3 -0.42 0.11 -0.05 -0.04 2.99 2.59 1n83A1 ASN 460 H -0.09 0.22 -0.10 -0.55 8.53 8.01 1n83A1 ASN 460 HA -0.23 0.16 0.77 -0.75 4.76 4.71 1n83A1 ASN 460 HB2 -0.12 0.06 0.22 -0.04 2.88 3.00 1n83A1 ASN 460 HB3 -0.50 -0.01 0.08 -0.04 2.79 2.33 1n83A1 ASN 460 HD21 -0.05 -0.11 0.07 -0.04 7.03 6.90 1n83A1 ASN 460 HD22 -0.03 0.06 0.18 -0.04 7.74 7.91 1n83A1 HIS 461 H -0.03 0.45 0.13 -0.55 8.41 8.42 1n83A1 HIS 461 HA -0.02 0.23 1.01 -0.75 4.63 5.09 1n83A1 HIS 461 HB2 -0.03 0.02 0.22 -0.04 3.26 3.43 1n83A1 HIS 461 HB3 -0.02 -0.08 0.15 -0.04 3.20 3.20 1n83A1 HIS 461 HD2 -0.03 -0.01 0.04 -0.04 6.97 6.93 1n83A1 HIS 461 HE1 -0.04 -0.01 -0.00 -0.04 7.75 7.66 1n83A1 ARG 462 H -0.00 0.30 -0.08 -0.55 8.46 8.12 1n83A1 ARG 462 HA 0.02 0.11 0.62 -0.75 4.34 4.34 1n83A1 ARG 462 HB2 -0.00 0.02 0.09 -0.04 1.90 1.97 1n83A1 ARG 462 HB3 0.01 -0.01 0.16 -0.04 1.80 1.92 1n83A1 ARG 462 HG2 0.01 -0.05 0.14 -0.04 1.67 1.72 1n83A1 ARG 462 HG3 0.00 0.24 0.16 -0.04 1.67 2.03 1n83A1 ARG 462 HD2 0.00 0.03 0.06 -0.04 3.22 3.26 1n83A1 ARG 462 HD3 0.01 -0.05 0.06 -0.04 3.22 3.19 1n83A1 GLU 463 H 0.07 -0.08 -0.94 -0.55 8.60 7.11 1n83A1 GLU 463 HA 0.02 0.09 0.45 -0.75 4.29 4.10 1n83A1 GLU 463 HB2 0.02 0.01 0.05 -0.04 2.09 2.13 1n83A1 GLU 463 HB3 0.06 -0.00 0.06 -0.04 1.99 2.07 1n83A1 GLU 463 HG2 0.09 -0.03 0.01 -0.04 2.34 2.37 1n83A1 GLU 463 HG3 0.01 -0.01 -0.19 -0.04 2.34 2.10 1n83A1 ASP 464 H 0.02 0.26 -0.17 -0.55 8.40 7.97 1n83A1 ASP 464 HA -0.00 0.23 0.72 -0.75 4.63 4.81 1n83A1 ASP 464 HB2 -0.02 -0.02 0.03 -0.04 2.71 2.66 1n83A1 ASP 464 HB3 -0.02 -0.19 0.13 -0.04 2.70 2.58 1n83A1 GLY 465 H -0.02 0.18 0.00 -0.55 8.43 8.05 1n83A1 GLY 465 HA2 -0.01 0.21 0.73 -0.51 4.01 4.43 1n83A1 GLY 465 HA3 -0.01 0.07 0.42 -0.51 4.01 3.98 1n83A1 ILE 466 H -0.03 0.30 -0.09 -0.55 8.25 7.88 1n83A1 ILE 466 HA -0.06 0.05 0.34 -0.75 4.18 3.76 1n83A1 ILE 466 HB -0.07 0.07 0.02 -0.04 1.89 1.87 1n83A1 ILE 466 HG12 -0.06 0.02 0.01 -0.04 1.49 1.42 1n83A1 ILE 466 HG13 -0.04 -0.11 0.03 -0.04 1.21 1.04 1n83A1 ILE 466 HG23 -0.11 0.02 0.05 -0.04 0.93 0.84 1n83A1 ILE 466 HD13 -0.10 0.05 0.02 -0.04 0.88 0.82 1n83A1 LEU 467 H -0.05 0.13 -0.46 -0.55 8.37 7.44 1n83A1 LEU 467 HA -0.12 0.10 0.37 -0.75 4.35 3.95 1n83A1 LEU 467 HB2 -0.05 0.04 0.07 -0.04 1.64 1.65 1n83A1 LEU 467 HB3 -0.04 0.01 0.05 -0.04 1.64 1.62 1n83A1 LEU 467 HG -0.09 -0.02 -0.21 -0.04 1.64 1.29 1n83A1 LEU 467 HD13 -0.13 0.01 -0.01 -0.04 0.93 0.76 1n83A1 LEU 467 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.82 1n83A1 THR 468 H -0.04 0.31 -0.11 -0.55 8.28 7.88 1n83A1 THR 468 HA -0.03 0.08 0.43 -0.75 4.39 4.11 1n83A1 THR 468 HB -0.01 0.02 0.05 -0.04 4.32 4.34 1n83A1 THR 468 HG23 -0.01 0.01 0.05 -0.04 1.22 1.23 1n83A1 LYS 469 H -0.06 0.11 -0.22 -0.55 8.42 7.70 1n83A1 LYS 469 HA -0.04 0.06 0.43 -0.75 4.32 4.01 1n83A1 LYS 469 HB2 -0.05 -0.02 0.08 -0.04 1.87 1.83 1n83A1 LYS 469 HB3 -0.08 0.06 0.15 -0.04 1.79 1.87 1n83A1 LYS 469 HG2 -0.11 0.05 -0.21 -0.04 1.46 1.15 1n83A1 LYS 469 HG3 -0.06 -0.02 0.02 -0.04 1.46 1.36 1n83A1 LYS 469 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.55 1n83A1 LYS 469 HD3 -0.08 -0.04 -0.01 -0.04 1.68 1.51 1n83A1 LYS 469 HE2 -0.11 0.04 -0.07 -0.04 2.99 2.81 1n83A1 LYS 469 HE3 -0.07 -0.01 -0.04 -0.04 2.99 2.83 1n83A1 LEU 470 H -0.14 0.59 -0.20 -0.55 8.37 8.06 1n83A1 LEU 470 HA -0.32 0.06 0.47 -0.75 4.35 3.80 1n83A1 LEU 470 HB2 -0.28 0.12 0.14 -0.04 1.64 1.58 1n83A1 LEU 470 HB3 -0.36 0.06 0.14 -0.04 1.64 1.44 1n83A1 LEU 470 HG -1.57 -0.01 -0.04 -0.04 1.64 -0.03 1n83A1 LEU 470 HD13 -0.66 -0.00 0.01 -0.04 0.93 0.24 1n83A1 LEU 470 HD23 -0.33 -0.01 -0.05 -0.04 0.89 0.47 1n83A1 ILE 471 H -0.10 0.63 0.03 -0.55 8.25 8.27 1n83A1 ILE 471 HA 0.20 0.01 0.33 -0.75 4.18 3.97 1n83A1 ILE 471 HB 0.00 0.04 0.14 -0.04 1.89 2.03 1n83A1 ILE 471 HG12 -0.27 -0.02 0.02 -0.04 1.49 1.18 1n83A1 ILE 471 HG13 -0.17 0.16 0.11 -0.04 1.21 1.28 1n83A1 ILE 471 HG23 0.15 -0.01 -0.04 -0.04 0.93 1.00 1n83A1 ILE 471 HD13 -0.09 -0.02 -0.04 -0.04 0.88 0.69 1n83A1 CYS 472 H 0.01 0.50 -0.46 -0.55 8.50 7.99 1n83A1 CYS 472 HA 0.06 -0.02 0.45 -0.75 4.58 4.31 1n83A1 CYS 472 HB2 0.00 0.15 0.23 -0.04 2.97 3.31 1n83A1 CYS 472 HB3 0.02 0.09 0.03 -0.04 2.97 3.07 1n83A1 LYS 473 H 0.07 0.57 -0.25 -0.55 8.42 8.25 1n83A1 LYS 473 HA 0.18 -0.03 0.39 -0.75 4.32 4.11 1n83A1 LYS 473 HB2 0.22 0.25 0.14 -0.04 1.87 2.44 1n83A1 LYS 473 HB3 0.38 -0.10 0.04 -0.04 1.79 2.07 1n83A1 LYS 473 HG2 -0.03 0.23 0.14 -0.04 1.46 1.76 1n83A1 LYS 473 HG3 -0.09 -0.02 0.03 -0.04 1.46 1.33 1n83A1 LYS 473 HD2 -0.10 -0.02 -0.02 -0.04 1.69 1.51 1n83A1 LYS 473 HD3 0.13 -0.09 0.02 -0.04 1.68 1.69 1n83A1 LYS 473 HE2 -0.03 0.03 -0.04 -0.04 2.99 2.91 1n83A1 LYS 473 HE3 -0.11 0.05 -0.09 -0.04 2.99 2.80 1n83A1 VAL 474 H 0.25 0.39 -0.46 -0.55 8.24 7.87 1n83A1 VAL 474 HA 0.21 0.01 0.33 -0.75 4.13 3.92 1n83A1 VAL 474 HB 0.20 0.27 0.15 -0.04 2.12 2.70 1n83A1 VAL 474 HG13 0.12 -0.02 -0.15 -0.04 0.97 0.88 1n83A1 VAL 474 HG23 0.40 -0.02 0.04 -0.04 0.95 1.33 1n83A1 SER 475 H 0.12 0.39 -0.22 -0.55 8.46 8.21 1n83A1 SER 475 HA 0.07 0.04 0.47 -0.75 4.49 4.31 1n83A1 SER 475 HB2 0.07 0.01 0.11 -0.04 3.95 4.10 1n83A1 SER 475 HB3 0.08 0.14 0.11 -0.04 3.93 4.22 1n83A1 THR 476 H 0.14 0.30 -0.18 -0.55 8.28 7.99 1n83A1 THR 476 HA 0.16 0.01 0.37 -0.75 4.39 4.18 1n83A1 THR 476 HB 0.29 0.12 0.10 -0.04 4.32 4.79 1n83A1 THR 476 HG23 0.34 -0.02 0.00 -0.04 1.22 1.50 1n83A1 LEU 477 H 0.05 0.63 -0.12 -0.55 8.37 8.38 1n83A1 LEU 477 HA -0.48 -0.00 0.39 -0.75 4.35 3.50 1n83A1 LEU 477 HB2 0.02 0.21 0.15 -0.04 1.64 1.98 1n83A1 LEU 477 HB3 -0.05 -0.03 -0.08 -0.04 1.64 1.43 1n83A1 LEU 477 HG 0.02 0.02 -0.03 -0.04 1.64 1.61 1n83A1 LEU 477 HD13 0.11 -0.01 -0.09 -0.04 0.93 0.89 1n83A1 LEU 477 HD23 -0.27 -0.03 0.01 -0.04 0.89 0.56 1n83A1 ARG 478 H 0.01 0.43 -0.22 -0.55 8.46 8.13 1n83A1 ARG 478 HA 0.02 0.06 0.51 -0.75 4.34 4.17 1n83A1 ARG 478 HB2 0.04 0.14 0.18 -0.04 1.90 2.22 1n83A1 ARG 478 HB3 0.03 -0.05 0.04 -0.04 1.80 1.79 1n83A1 ARG 478 HG2 0.02 -0.01 0.04 -0.04 1.67 1.69 1n83A1 ARG 478 HG3 0.03 0.20 0.11 -0.04 1.67 1.97 1n83A1 ARG 478 HD2 0.04 -0.03 -0.03 -0.04 3.22 3.16 1n83A1 ARG 478 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.16 1n83A1 ALA 479 H 0.05 0.44 -0.22 -0.55 8.40 8.13 1n83A1 ALA 479 HA 0.10 0.02 0.47 -0.75 4.34 4.18 1n83A1 ALA 479 HB3 0.21 0.03 0.11 -0.04 1.41 1.72 1n83A1 LEU 480 H -0.17 0.66 -0.04 -0.55 8.37 8.27 1n83A1 LEU 480 HA -0.50 -0.02 0.42 -0.75 4.35 3.50 1n83A1 LEU 480 HB2 -1.15 0.05 0.08 -0.04 1.64 0.58 1n83A1 LEU 480 HB3 -0.63 0.10 0.16 -0.04 1.64 1.23 1n83A1 LEU 480 HG -0.92 -0.02 -0.18 -0.04 1.64 0.49 1n83A1 LEU 480 HD13 -1.36 -0.02 -0.06 -0.04 0.93 -0.55 1n83A1 LEU 480 HD23 -1.54 0.00 -0.05 -0.04 0.89 -0.73 1n83A1 CYS 481 H -0.08 0.73 -0.07 -0.55 8.50 8.54 1n83A1 CYS 481 HA 0.14 -0.02 0.45 -0.75 4.58 4.40 1n83A1 CYS 481 HB2 0.05 0.12 0.13 -0.04 2.97 3.23 1n83A1 CYS 481 HB3 0.09 0.00 0.05 -0.04 2.97 3.08 1n83A1 GLY 482 H 0.06 0.55 -0.24 -0.55 8.43 8.25 1n83A1 GLY 482 HA2 0.08 0.03 0.49 -0.51 4.01 4.09 1n83A1 GLY 482 HA3 0.07 0.08 0.35 -0.51 4.01 4.00 1n83A1 ARG 483 H 0.12 0.53 -0.25 -0.55 8.46 8.30 1n83A1 ARG 483 HA 0.07 -0.01 0.42 -0.75 4.34 4.07 1n83A1 ARG 483 HB2 0.29 0.21 0.20 -0.04 1.90 2.56 1n83A1 ARG 483 HB3 0.22 -0.12 0.03 -0.04 1.80 1.89 1n83A1 ARG 483 HG2 0.17 -0.05 0.03 -0.04 1.67 1.78 1n83A1 ARG 483 HG3 0.35 0.16 0.04 -0.04 1.67 2.17 1n83A1 ARG 483 HD2 0.36 -0.06 -0.02 -0.04 3.22 3.46 1n83A1 ARG 483 HD3 0.17 -0.04 -0.00 -0.04 3.22 3.31 1n83A1 HIS 484 H 0.13 0.47 -0.13 -0.55 8.41 8.33 1n83A1 HIS 484 HA -0.59 -0.04 0.37 -0.75 4.63 3.62 1n83A1 HIS 484 HB2 0.03 -0.03 0.10 -0.04 3.26 3.32 1n83A1 HIS 484 HB3 -0.05 0.19 0.19 -0.04 3.20 3.49 1n83A1 HIS 484 HD2 -0.15 -0.04 -0.01 -0.04 6.97 6.71 1n83A1 HIS 484 HE1 -1.67 0.04 -0.08 -0.04 7.75 6.00 1n83A1 THR 485 H 0.02 0.50 -0.22 -0.55 8.28 8.03 1n83A1 THR 485 HA -0.20 0.04 0.39 -0.75 4.39 3.87 1n83A1 THR 485 HB 0.04 0.13 0.19 -0.04 4.32 4.64 1n83A1 THR 485 HG23 0.05 0.01 -0.09 -0.04 1.22 1.15 1n83A1 GLU 486 H -0.01 0.54 -0.07 -0.55 8.60 8.51 1n83A1 GLU 486 HA 0.01 0.01 0.41 -0.75 4.29 3.97 1n83A1 GLU 486 HB2 0.02 0.07 0.22 -0.04 2.09 2.37 1n83A1 GLU 486 HB3 0.03 -0.07 0.04 -0.04 1.99 1.95 1n83A1 GLU 486 HG2 0.03 -0.05 0.06 -0.04 2.34 2.34 1n83A1 GLU 486 HG3 0.04 0.17 0.12 -0.04 2.34 2.63 1n83A1 LYS 487 H -0.05 0.67 -0.13 -0.55 8.42 8.35 1n83A1 LYS 487 HA 0.07 -0.02 0.43 -0.75 4.32 4.04 1n83A1 LYS 487 HB2 -0.06 0.15 0.14 -0.04 1.87 2.06 1n83A1 LYS 487 HB3 0.28 -0.06 0.01 -0.04 1.79 1.98 1n83A1 LYS 487 HG2 -0.04 0.19 0.10 -0.04 1.46 1.67 1n83A1 LYS 487 HG3 -0.15 -0.10 -0.01 -0.04 1.46 1.15 1n83A1 LYS 487 HD2 0.15 0.02 0.03 -0.04 1.69 1.85 1n83A1 LYS 487 HD3 0.07 -0.01 -0.02 -0.04 1.68 1.68 1n83A1 LYS 487 HE2 0.09 0.01 -0.00 -0.04 2.99 3.04 1n83A1 LYS 487 HE3 0.11 -0.09 0.00 -0.04 2.99 2.97 1n83A1 LEU 488 H -0.06 0.68 -0.04 -0.55 8.37 8.40 1n83A1 LEU 488 HA 0.00 -0.04 0.48 -0.75 4.35 4.03 1n83A1 LEU 488 HB2 -0.10 0.00 0.12 -0.04 1.64 1.62 1n83A1 LEU 488 HB3 -0.11 0.18 0.19 -0.04 1.64 1.86 1n83A1 LEU 488 HG 0.10 0.01 -0.22 -0.04 1.64 1.48 1n83A1 LEU 488 HD13 0.39 -0.04 0.02 -0.04 0.93 1.26 1n83A1 LEU 488 HD23 0.10 0.03 -0.04 -0.04 0.89 0.94 1n83A1 MET 489 H -0.01 0.68 -0.15 -0.55 8.47 8.45 1n83A1 MET 489 HA -0.00 0.00 0.44 -0.75 4.52 4.21 1n83A1 MET 489 HB2 0.00 0.19 0.20 -0.04 2.15 2.51 1n83A1 MET 489 HB3 -0.00 -0.09 0.01 -0.04 2.03 1.91 1n83A1 MET 489 HG2 0.01 0.23 0.06 -0.04 2.63 2.90 1n83A1 MET 489 HG3 0.02 -0.07 0.02 -0.04 2.56 2.48 1n83A1 MET 489 HE3 0.00 -0.02 0.00 -0.04 2.10 2.04 1n83A1 ALA 490 H 0.00 0.45 -0.12 -0.55 8.40 8.19 1n83A1 ALA 490 HA -0.03 0.02 0.48 -0.75 4.34 4.05 1n83A1 ALA 490 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 1n83A1 PHE 491 H -0.03 0.72 -0.05 -0.55 8.34 8.42 1n83A1 PHE 491 HA -0.23 -0.01 0.51 -0.75 4.62 4.14 1n83A1 PHE 491 HB2 -1.13 0.02 0.11 -0.04 3.15 2.11 1n83A1 PHE 491 HB3 -0.85 0.12 0.21 -0.04 3.06 2.49 1n83A1 PHE 491 HD2 -0.81 0.08 -0.11 -0.04 7.28 6.40 1n83A1 PHE 491 HE2 -0.63 -0.04 -0.15 -0.04 7.38 6.52 1n83A1 PHE 491 HZ -0.32 -0.05 0.01 -0.04 7.32 6.92 1n83A1 LYS 492 H -0.03 0.81 -0.08 -0.55 8.42 8.57 1n83A1 LYS 492 HA -0.15 -0.05 0.21 -0.75 4.32 3.57 1n83A1 LYS 492 HB2 -0.01 0.03 0.08 -0.04 1.87 1.92 1n83A1 LYS 492 HB3 -0.04 0.14 0.11 -0.04 1.79 1.97 1n83A1 LYS 492 HG2 -0.06 -0.01 -0.16 -0.04 1.46 1.19 1n83A1 LYS 492 HG3 -0.07 -0.08 0.04 -0.04 1.46 1.30 1n83A1 LYS 492 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1n83A1 LYS 492 HD3 -0.00 0.04 -0.03 -0.04 1.68 1.65 1n83A1 LYS 492 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.87 1n83A1 LYS 492 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1n83A1 ALA 493 H -0.12 0.38 -0.50 -0.55 8.40 7.62 1n83A1 ALA 493 HA -0.11 -0.00 0.41 -0.75 4.34 3.88 1n83A1 ALA 493 HB3 -0.09 0.04 0.12 -0.04 1.41 1.45 1n83A1 ILE 494 H -0.30 0.40 -0.26 -0.55 8.25 7.54 1n83A1 ILE 494 HA -0.33 0.07 0.64 -0.75 4.18 3.80 1n83A1 ILE 494 HB -0.56 0.09 0.18 -0.04 1.89 1.57 1n83A1 ILE 494 HG12 -0.22 -0.05 0.01 -0.04 1.49 1.19 1n83A1 ILE 494 HG13 -0.20 0.12 0.05 -0.04 1.21 1.14 1n83A1 ILE 494 HG23 -0.90 -0.04 -0.00 -0.04 0.93 -0.05 1n83A1 ILE 494 HD13 -0.11 -0.03 0.02 -0.04 0.88 0.72 1n83A1 TYR 495 H -0.42 0.55 -0.04 -0.55 8.29 7.82 1n83A1 TYR 495 HA -0.24 0.16 0.94 -0.75 4.56 4.67 1n83A1 TYR 495 HB2 -1.02 0.06 0.14 -0.04 3.06 2.21 1n83A1 TYR 495 HB3 -0.30 -0.16 0.16 -0.04 2.98 2.64 1n83A1 TYR 495 HD2 -0.94 0.09 0.03 -0.04 7.15 6.29 1n83A1 TYR 495 HE2 -0.18 0.01 0.01 -0.04 6.85 6.65 1n83A1 PRO 496 HA -0.10 0.14 0.40 -0.51 4.44 4.37 1n83A1 PRO 496 HB2 -0.05 -0.04 -0.06 -0.04 2.28 2.08 1n83A1 PRO 496 HB3 -0.07 0.09 0.09 -0.04 2.02 2.09 1n83A1 PRO 496 HG2 -0.08 -0.05 0.05 -0.04 2.03 1.92 1n83A1 PRO 496 HG3 -0.10 0.17 0.03 -0.04 2.03 2.09 1n83A1 PRO 496 HD2 -0.13 0.04 0.03 -0.04 3.68 3.58 1n83A1 PRO 496 HD3 -0.19 0.24 -0.69 -0.04 3.65 2.97 1n83A1 ASP 497 H -0.03 0.18 -0.11 -0.55 8.40 7.89 1n83A1 ASP 497 HA 0.00 0.12 0.57 -0.75 4.63 4.56 1n83A1 ASP 497 HB2 0.02 0.00 0.05 -0.04 2.71 2.75 1n83A1 ASP 497 HB3 0.05 0.03 -0.01 -0.04 2.70 2.72 1n83A1 ILE 498 H 0.05 0.13 -0.29 -0.55 8.25 7.59 1n83A1 ILE 498 HA 0.34 0.07 0.49 -0.75 4.18 4.32 1n83A1 ILE 498 HB 0.07 0.15 0.11 -0.04 1.89 2.18 1n83A1 ILE 498 HG12 0.14 -0.05 0.03 -0.04 1.49 1.56 1n83A1 ILE 498 HG13 0.07 -0.03 0.01 -0.04 1.21 1.22 1n83A1 ILE 498 HG23 0.30 0.00 -0.14 -0.04 0.93 1.05 1n83A1 ILE 498 HD13 0.10 0.01 -0.05 -0.04 0.88 0.89 1n83A1 VAL 499 H -0.11 0.48 -0.11 -0.55 8.24 7.95 1n83A1 VAL 499 HA -0.67 0.00 0.36 -0.75 4.13 3.07 1n83A1 VAL 499 HB -0.15 0.12 0.14 -0.04 2.12 2.19 1n83A1 VAL 499 HG13 -0.10 -0.00 -0.12 -0.04 0.97 0.71 1n83A1 VAL 499 HG23 -0.50 0.02 -0.01 -0.04 0.95 0.42 1n83A1 ARG 500 H -0.02 0.49 -0.12 -0.55 8.46 8.26 1n83A1 ARG 500 HA 0.02 0.03 0.29 -0.75 4.34 3.93 1n83A1 ARG 500 HB2 -0.01 0.02 0.13 -0.04 1.90 2.00 1n83A1 ARG 500 HB3 -0.01 -0.05 0.21 -0.04 1.80 1.91 1n83A1 ARG 500 HG2 -0.01 0.03 -0.22 -0.04 1.67 1.42 1n83A1 ARG 500 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.64 1n83A1 ARG 500 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1n83A1 ARG 500 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.13 1n83A1 LEU 501 H -0.00 0.47 -0.22 -0.55 8.37 8.07 1n83A1 LEU 501 HA -0.10 0.13 0.47 -0.75 4.35 4.08 1n83A1 LEU 501 HB2 -0.24 0.12 0.13 -0.04 1.64 1.60 1n83A1 LEU 501 HB3 -0.47 -0.06 0.06 -0.04 1.64 1.13 1n83A1 LEU 501 HG -0.04 -0.04 0.00 -0.04 1.64 1.52 1n83A1 LEU 501 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.85 1n83A1 LEU 501 HD23 -0.06 0.00 -0.05 -0.04 0.89 0.75 1n83A1 HIS 502 H 0.16 0.49 -0.06 -0.55 8.41 8.45 1n83A1 HIS 502 HA 0.11 0.18 0.92 -0.75 4.63 5.09 1n83A1 HIS 502 HB2 0.24 0.09 0.06 -0.04 3.26 3.62 1n83A1 HIS 502 HB3 0.15 -0.08 0.08 -0.04 3.20 3.31 1n83A1 HIS 502 HD2 0.06 0.01 -0.03 -0.04 6.97 6.97 1n83A1 HIS 502 HE1 0.05 -0.04 -0.06 -0.04 7.75 7.65 1n83A1 PHE 503 H 0.37 0.36 0.04 -0.55 8.34 8.56 1n83A1 PHE 503 HA 0.06 0.10 0.79 -0.75 4.62 4.82 1n83A1 PHE 503 HB2 0.15 0.26 0.17 -0.04 3.15 3.69 1n83A1 PHE 503 HB3 0.16 -0.02 -0.03 -0.04 3.06 3.13 1n83A1 PHE 503 HD2 0.18 -0.00 -0.22 -0.04 7.28 7.20 1n83A1 PHE 503 HE2 0.16 -0.01 -0.12 -0.04 7.38 7.36 1n83A1 PHE 503 HZ -0.25 -0.06 -0.20 -0.04 7.32 6.77 1n83A1 PRO 504 HA 0.08 0.17 0.45 -0.51 4.44 4.63 1n83A1 PRO 504 HB2 0.14 -0.26 0.09 -0.04 2.28 2.22 1n83A1 PRO 504 HB3 0.06 0.05 0.11 -0.04 2.02 2.20 1n83A1 PRO 504 HG2 -0.07 0.11 -0.08 -0.04 2.03 1.94 1n83A1 PRO 504 HG3 -0.03 0.08 0.07 -0.04 2.03 2.11 1n83A1 PRO 504 HD2 -0.22 0.04 0.12 -0.04 3.68 3.58 1n83A1 PRO 504 HD3 -0.19 0.25 0.21 -0.04 3.65 3.88 1n83A1 PRO 505 HA 0.11 0.13 0.49 -0.51 4.44 4.66 1n83A1 PRO 505 HB2 0.04 -0.04 0.05 -0.04 2.28 2.29 1n83A1 PRO 505 HB3 0.04 0.05 0.08 -0.04 2.02 2.15 1n83A1 PRO 505 HG2 0.04 0.01 0.09 -0.04 2.03 2.13 1n83A1 PRO 505 HG3 0.05 0.14 0.10 -0.04 2.03 2.28 1n83A1 PRO 505 HD2 0.06 0.02 0.22 -0.04 3.68 3.94 1n83A1 PRO 505 HD3 0.07 0.34 0.21 -0.04 3.65 4.23 1n83A1 LEU 506 H 0.07 0.14 -0.17 -0.55 8.37 7.86 1n83A1 LEU 506 HA 0.02 0.09 0.42 -0.75 4.35 4.11 1n83A1 LEU 506 HB2 0.02 0.02 0.06 -0.04 1.64 1.71 1n83A1 LEU 506 HB3 0.06 -0.02 0.03 -0.04 1.64 1.67 1n83A1 LEU 506 HG -0.01 0.02 -0.24 -0.04 1.64 1.37 1n83A1 LEU 506 HD13 -0.03 0.00 -0.00 -0.04 0.93 0.86 1n83A1 LEU 506 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.80 1n83A1 TYR 507 H 0.24 0.09 -0.27 -0.55 8.29 7.81 1n83A1 TYR 507 HA 0.13 0.03 0.41 -0.75 4.56 4.38 1n83A1 TYR 507 HB2 0.16 -0.04 0.09 -0.04 3.06 3.23 1n83A1 TYR 507 HB3 0.21 0.20 0.08 -0.04 2.98 3.43 1n83A1 TYR 507 HD2 0.39 0.02 -0.13 -0.04 7.15 7.40 1n83A1 TYR 507 HE2 0.34 -0.01 -0.05 -0.04 6.85 7.09 1n83A1 LYS 508 H 0.28 0.47 -0.24 -0.55 8.42 8.38 1n83A1 LYS 508 HA 0.21 -0.01 0.36 -0.75 4.32 4.12 1n83A1 LYS 508 HB2 0.14 0.08 0.10 -0.04 1.87 2.15 1n83A1 LYS 508 HB3 0.11 -0.04 -0.05 -0.04 1.79 1.77 1n83A1 LYS 508 HG2 0.26 -0.08 -0.07 -0.04 1.46 1.53 1n83A1 LYS 508 HG3 0.38 0.03 -0.15 -0.04 1.46 1.68 1n83A1 LYS 508 HD2 0.10 -0.09 -0.11 -0.04 1.69 1.55 1n83A1 LYS 508 HD3 0.14 0.15 -0.18 -0.04 1.68 1.76 1n83A1 LYS 508 HE2 0.19 0.16 -0.32 -0.04 2.99 2.98 1n83A1 LYS 508 HE3 0.11 -0.13 -0.06 -0.04 2.99 2.87 1n83A1 GLU 509 H 0.04 0.56 -0.16 -0.55 8.60 8.49 1n83A1 GLU 509 HA -0.01 -0.01 0.31 -0.75 4.29 3.83 1n83A1 GLU 509 HB2 -0.03 0.08 0.17 -0.04 2.09 2.26 1n83A1 GLU 509 HB3 -0.04 -0.05 -0.04 -0.04 1.99 1.82 1n83A1 GLU 509 HG2 -0.00 -0.04 0.00 -0.04 2.34 2.26 1n83A1 GLU 509 HG3 0.02 0.13 -0.01 -0.04 2.34 2.44 1n83A1 LEU 510 H -0.22 0.46 -0.26 -0.55 8.37 7.80 1n83A1 LEU 510 HA -0.26 0.03 0.41 -0.75 4.35 3.79 1n83A1 LEU 510 HB2 -1.09 0.05 0.10 -0.04 1.64 0.66 1n83A1 LEU 510 HB3 -1.16 -0.01 0.00 -0.04 1.64 0.43 1n83A1 LEU 510 HG -0.22 0.06 -0.01 -0.04 1.64 1.43 1n83A1 LEU 510 HD13 -0.23 -0.04 -0.11 -0.04 0.93 0.51 1n83A1 LEU 510 HD23 -0.16 -0.00 -0.14 -0.04 0.89 0.55 1n83A1 PHE 511 H -0.17 0.39 -0.28 -0.55 8.34 7.73 1n83A1 PHE 511 HA -0.02 0.22 0.64 -0.75 4.62 4.70 1n83A1 PHE 511 HB2 -0.31 0.09 0.03 -0.04 3.15 2.92 1n83A1 PHE 511 HB3 -0.09 -0.07 0.01 -0.04 3.06 2.86 1n83A1 PHE 511 HD2 -0.61 0.06 -0.05 -0.04 7.28 6.64 1n83A1 PHE 511 HE2 -0.06 -0.01 -0.03 -0.04 7.38 7.24 1n83A1 PHE 511 HZ -0.09 -0.10 -0.06 -0.04 7.32 7.03