============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 6 0.840 35.308 109.254 56.770 -99.200 -91.000 PHE 11 1.000 24.271 114.830 48.554 -99.200 -91.000 TRP 12 1.040 27.182 106.029 49.853 -99.200 -91.000 TRP6 12 1.020 28.455 104.425 48.659 -99.200 -91.000 TYR 17 0.840 26.614 103.389 31.704 -99.200 -91.000 TYR 18 0.840 32.960 107.562 32.653 -99.200 -91.000 PHE 28 1.000 22.201 107.250 42.140 -99.200 -91.000 HIS 29 0.900 26.254 113.964 42.719 -99.200 -91.000 PHE 40 1.000 16.538 94.970 35.990 -99.200 -91.000 PHE 49 1.000 23.606 105.928 37.346 -99.200 -91.000 HIS 69 0.900 24.085 89.312 28.183 -99.200 -91.000 TYR 77 0.840 25.244 96.155 50.493 -99.200 -91.000 TYR 78 0.840 29.828 105.582 54.082 -99.200 -91.000 PHE 84 1.000 31.415 95.552 53.154 -99.200 -91.000 PHE 94 1.000 35.560 90.702 35.036 -99.200 -91.000 TYR 104 0.840 42.323 91.883 48.948 -99.200 -91.000 TRP 106 1.040 45.952 91.496 44.383 -99.200 -91.000 TRP6 106 1.020 43.588 91.552 44.434 -99.200 -91.000 HIS 107 0.900 50.577 97.457 38.311 -99.200 -91.000 PHE 123 1.000 38.050 103.907 50.810 -99.200 -91.000 PHE 128 1.000 41.817 107.650 52.325 -99.200 -91.000 PHE 140 1.000 49.423 120.421 49.642 -99.200 -91.000 TYR 144 0.840 45.833 116.722 44.615 -99.200 -91.000 PHE 156 1.000 27.280 97.616 35.722 -99.200 -91.000 TRP 160 1.040 40.208 97.524 33.163 -99.200 -91.000 TRP6 160 1.020 38.301 97.366 34.552 -99.200 -91.000 TYR 164 0.840 39.968 89.590 31.984 -99.200 -91.000 TRP 175 1.040 34.070 102.357 31.493 -99.200 -91.000 TRP6 175 1.020 35.221 103.961 32.795 -99.200 -91.000 HIS 179 0.900 35.287 110.406 41.043 -99.200 -91.000 TRP 186 1.040 40.229 112.434 57.110 -99.200 -91.000 TRP6 186 1.020 40.725 110.159 57.511 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1devA1 LEU 263 HA 0.02 -0.08 0.19 -0.75 4.35 3.72 1devA1 LEU 263 HB2 0.03 0.02 0.07 -0.04 1.64 1.72 1devA1 LEU 263 HB3 0.03 0.01 -0.04 -0.04 1.64 1.60 1devA1 LEU 263 HG 0.02 -0.03 0.06 -0.04 1.64 1.66 1devA1 LEU 263 HD13 0.02 -0.01 0.05 -0.04 0.93 0.94 1devA1 LEU 263 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1devA1 GLN 264 H 0.04 0.47 0.18 -0.55 8.47 8.61 1devA1 GLN 264 HA 0.03 -0.02 0.34 -0.75 4.36 3.96 1devA1 GLN 264 HB2 0.04 -0.05 0.20 -0.04 2.15 2.30 1devA1 GLN 264 HB3 0.03 0.15 0.10 -0.04 2.02 2.26 1devA1 GLN 264 HG2 0.05 0.06 -0.22 -0.04 2.40 2.25 1devA1 GLN 264 HG3 0.04 -0.05 -0.05 -0.04 2.39 2.29 1devA1 GLN 264 HE21 0.03 -0.04 -0.09 -0.04 6.97 6.83 1devA1 GLN 264 HE22 0.03 -0.04 -0.07 -0.04 7.69 7.58 1devA1 PRO 265 HA 0.08 0.12 0.64 -0.51 4.44 4.77 1devA1 PRO 265 HB2 0.09 -0.01 -0.08 -0.04 2.28 2.24 1devA1 PRO 265 HB3 0.06 0.02 0.06 -0.04 2.02 2.12 1devA1 PRO 265 HG2 0.06 0.01 0.04 -0.04 2.03 2.09 1devA1 PRO 265 HG3 0.05 0.01 0.04 -0.04 2.03 2.08 1devA1 PRO 265 HD2 0.04 0.10 0.22 -0.04 3.68 4.01 1devA1 PRO 265 HD3 0.04 0.11 0.12 -0.04 3.65 3.88 1devA1 VAL 266 H 0.17 0.19 0.08 -0.55 8.24 8.13 1devA1 VAL 266 HA 0.16 0.15 0.81 -0.75 4.13 4.51 1devA1 VAL 266 HB 0.24 -0.05 0.10 -0.04 2.12 2.37 1devA1 VAL 266 HG13 0.37 -0.01 -0.26 -0.04 0.97 1.03 1devA1 VAL 266 HG23 0.11 0.05 -0.19 -0.04 0.95 0.88 1devA1 THR 267 H 0.11 0.19 0.02 -0.55 8.28 8.05 1devA1 THR 267 HA 0.09 0.13 0.80 -0.75 4.39 4.65 1devA1 THR 267 HB 0.04 -0.01 -0.04 -0.04 4.32 4.27 1devA1 THR 267 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 1devA1 TYR 268 H -0.58 0.08 0.10 -0.55 8.29 7.34 1devA1 TYR 268 HA -1.16 0.07 0.41 -0.75 4.56 3.13 1devA1 TYR 268 HB2 -2.25 0.03 0.05 -0.04 3.06 0.85 1devA1 TYR 268 HB3 -0.69 -0.03 0.06 -0.04 2.98 2.27 1devA1 TYR 268 HD2 -0.10 -0.00 -0.22 -0.04 7.15 6.78 1devA1 TYR 268 HE2 0.16 -0.09 -0.32 -0.04 6.85 6.56 1devA1 SER 269 H -0.71 0.20 0.10 -0.55 8.46 7.50 1devA1 SER 269 HA -0.24 0.14 0.85 -0.75 4.49 4.48 1devA1 SER 269 HB2 -0.20 -0.03 0.03 -0.04 3.95 3.71 1devA1 SER 269 HB3 -0.14 0.05 -0.05 -0.04 3.93 3.75 1devA1 GLU 270 H -0.12 0.14 0.05 -0.55 8.60 8.12 1devA1 GLU 270 HA 0.03 0.01 0.42 -0.75 4.29 3.99 1devA1 GLU 270 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 1devA1 GLU 270 HB3 -0.00 0.12 -0.06 -0.04 1.99 2.01 1devA1 GLU 270 HG2 0.15 -0.00 0.01 -0.04 2.34 2.45 1devA1 GLU 270 HG3 0.31 -0.01 0.02 -0.04 2.34 2.62 1devA1 PRO 271 HA -0.04 0.11 0.41 -0.51 4.44 4.41 1devA1 PRO 271 HB2 0.06 0.04 -0.37 -0.04 2.28 1.97 1devA1 PRO 271 HB3 0.03 0.08 -0.15 -0.04 2.02 1.93 1devA1 PRO 271 HG2 -0.09 0.02 -0.13 -0.04 2.03 1.78 1devA1 PRO 271 HG3 0.11 -0.07 0.08 -0.04 2.03 2.11 1devA1 PRO 271 HD2 -0.00 0.01 0.19 -0.04 3.68 3.84 1devA1 PRO 271 HD3 0.02 0.15 0.25 -0.04 3.65 4.04 1devA1 ALA 272 H 0.01 0.11 0.09 -0.55 8.40 8.07 1devA1 ALA 272 HA -0.18 0.15 0.59 -0.75 4.34 4.14 1devA1 ALA 272 HB3 -0.14 0.00 0.07 -0.04 1.41 1.30 1devA1 PHE 273 H 0.14 0.04 -0.13 -0.55 8.34 7.84 1devA1 PHE 273 HA -0.04 0.42 0.83 -0.75 4.62 5.08 1devA1 PHE 273 HB2 -0.06 -0.08 0.11 -0.04 3.15 3.09 1devA1 PHE 273 HB3 -0.07 0.03 -0.04 -0.04 3.06 2.94 1devA1 PHE 273 HD2 -0.09 -0.03 -0.19 -0.04 7.28 6.93 1devA1 PHE 273 HE2 -0.10 -0.01 -0.05 -0.04 7.38 7.18 1devA1 PHE 273 HZ -0.10 -0.01 -0.04 -0.04 7.32 7.13 1devA1 TRP 274 H 0.20 0.34 -0.08 -0.55 7.97 7.88 1devA1 TRP 274 HA -0.09 -0.06 0.40 -0.75 4.62 4.11 1devA1 TRP 274 HB2 -0.30 -0.09 0.07 -0.04 3.23 2.86 1devA1 TRP 274 HB3 -0.60 0.07 -0.01 -0.04 3.23 2.64 1devA1 TRP 274 HD1 -0.10 0.04 -0.31 -0.04 7.22 6.81 1devA1 TRP 274 HE1 0.10 0.42 -0.09 -0.04 10.20 10.59 1devA1 TRP 274 HE3 0.20 -0.08 -0.23 -0.04 7.59 7.43 1devA1 TRP 274 HZ2 0.15 0.11 -0.37 -0.04 7.44 7.29 1devA1 TRP 274 HZ3 0.15 -0.04 -0.18 -0.04 7.13 7.02 1devA1 TRP 274 HH2 0.17 -0.04 -0.23 -0.04 7.19 7.05 1devA1 CYS 275 H -0.43 0.28 -0.11 -0.55 8.50 7.69 1devA1 CYS 275 HA -0.05 0.28 0.80 -0.75 4.58 4.86 1devA1 CYS 275 HB2 -0.18 -0.03 0.03 -0.04 2.97 2.75 1devA1 CYS 275 HB3 -0.32 0.02 -0.25 -0.04 2.97 2.37 1devA1 SER 276 H -0.02 0.36 0.37 -0.55 8.46 8.62 1devA1 SER 276 HA -0.24 0.34 0.99 -0.75 4.49 4.82 1devA1 SER 276 HB2 -0.07 -0.03 0.14 -0.04 3.95 3.95 1devA1 SER 276 HB3 -0.26 0.02 0.02 -0.04 3.93 3.67 1devA1 ILE 277 H -0.17 0.69 0.33 -0.55 8.25 8.55 1devA1 ILE 277 HA 0.06 0.40 1.13 -0.75 4.18 5.02 1devA1 ILE 277 HB 0.03 -0.06 0.11 -0.04 1.89 1.94 1devA1 ILE 277 HG12 0.00 0.02 -0.21 -0.04 1.49 1.26 1devA1 ILE 277 HG13 -0.08 -0.08 -0.39 -0.04 1.21 0.63 1devA1 ILE 277 HG23 0.23 0.00 -0.20 -0.04 0.93 0.91 1devA1 ILE 277 HD13 -0.04 0.00 -0.18 -0.04 0.88 0.62 1devA1 ALA 278 H 0.09 0.59 0.33 -0.55 8.40 8.86 1devA1 ALA 278 HA -0.11 0.15 0.84 -0.75 4.34 4.47 1devA1 ALA 278 HB3 -0.16 0.01 0.03 -0.04 1.41 1.24 1devA1 TYR 279 H -0.04 0.27 0.11 -0.55 8.29 8.08 1devA1 TYR 279 HA -0.21 0.15 1.02 -0.75 4.56 4.77 1devA1 TYR 279 HB2 -0.17 -0.07 0.03 -0.04 3.06 2.81 1devA1 TYR 279 HB3 -0.11 0.23 0.18 -0.04 2.98 3.23 1devA1 TYR 279 HD2 -0.10 0.05 -0.07 -0.04 7.15 6.99 1devA1 TYR 279 HE2 -0.01 -0.07 -0.09 -0.04 6.85 6.64 1devA1 TYR 280 H -0.85 0.78 0.44 -0.55 8.29 8.11 1devA1 TYR 280 HA -0.66 0.10 1.05 -0.75 4.56 4.30 1devA1 TYR 280 HB2 -2.41 -0.05 -0.12 -0.04 3.06 0.43 1devA1 TYR 280 HB3 -0.63 0.14 -0.27 -0.04 2.98 2.18 1devA1 TYR 280 HD2 -0.84 0.05 -0.39 -0.04 7.15 5.93 1devA1 TYR 280 HE2 -0.21 -0.02 -0.12 -0.04 6.85 6.46 1devA1 GLU 281 H -0.24 0.75 0.10 -0.55 8.60 8.67 1devA1 GLU 281 HA -0.11 0.57 1.07 -0.75 4.29 5.06 1devA1 GLU 281 HB2 -0.12 -0.06 0.11 -0.04 2.09 1.98 1devA1 GLU 281 HB3 -0.03 -0.11 0.12 -0.04 1.99 1.93 1devA1 GLU 281 HG2 -0.01 0.08 0.08 -0.04 2.34 2.45 1devA1 GLU 281 HG3 -0.45 -0.02 -0.26 -0.04 2.34 1.57 1devA1 LEU 282 H 0.24 0.37 0.01 -0.55 8.37 8.43 1devA1 LEU 282 HA 0.14 0.28 0.18 -0.75 4.35 4.20 1devA1 LEU 282 HB2 0.04 0.10 0.16 -0.04 1.64 1.90 1devA1 LEU 282 HB3 0.04 -0.02 0.22 -0.04 1.64 1.83 1devA1 LEU 282 HG 0.05 -0.07 -0.21 -0.04 1.64 1.37 1devA1 LEU 282 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.85 1devA1 LEU 282 HD23 0.01 0.05 -0.41 -0.04 0.89 0.50 1devA1 ASN 283 H 0.06 0.08 0.22 -0.55 8.53 8.34 1devA1 ASN 283 HA 0.13 0.11 0.69 -0.75 4.76 4.92 1devA1 ASN 283 HB2 0.04 -0.02 0.11 -0.04 2.88 2.97 1devA1 ASN 283 HB3 0.03 -0.01 0.10 -0.04 2.79 2.87 1devA1 ASN 283 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.96 1devA1 ASN 283 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.69 1devA1 GLN 284 H 0.05 0.44 -0.17 -0.55 8.47 8.25 1devA1 GLN 284 HA 0.04 0.08 0.68 -0.75 4.36 4.40 1devA1 GLN 284 HB2 -0.00 0.15 0.15 -0.04 2.15 2.41 1devA1 GLN 284 HB3 -0.04 -0.02 -0.12 -0.04 2.02 1.80 1devA1 GLN 284 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.33 1devA1 GLN 284 HG3 -0.00 -0.09 -0.01 -0.04 2.39 2.24 1devA1 GLN 284 HE21 -0.01 0.05 0.05 -0.04 6.97 7.02 1devA1 GLN 284 HE22 -0.01 -0.20 0.01 -0.04 7.69 7.45 1devA1 ARG 285 H 0.01 0.13 0.17 -0.55 8.46 8.22 1devA1 ARG 285 HA -0.41 0.16 0.62 -0.75 4.34 3.96 1devA1 ARG 285 HB2 -0.00 -0.00 0.08 -0.04 1.90 1.93 1devA1 ARG 285 HB3 -0.06 -0.07 0.19 -0.04 1.80 1.82 1devA1 ARG 285 HG2 -0.14 -0.06 -0.04 -0.04 1.67 1.39 1devA1 ARG 285 HG3 -0.21 0.09 -0.27 -0.04 1.67 1.24 1devA1 ARG 285 HD2 -0.85 0.32 -0.01 -0.04 3.22 2.64 1devA1 ARG 285 HD3 -0.84 -0.06 -0.07 -0.04 3.22 2.21 1devA1 VAL 286 H -0.41 0.70 0.27 -0.55 8.24 8.25 1devA1 VAL 286 HA -0.06 0.12 0.99 -0.75 4.13 4.42 1devA1 VAL 286 HB -0.20 -0.02 -0.12 -0.04 2.12 1.74 1devA1 VAL 286 HG13 0.13 0.03 -0.28 -0.04 0.97 0.81 1devA1 VAL 286 HG23 -0.13 0.01 -0.25 -0.04 0.95 0.53 1devA1 GLY 287 H -0.01 0.12 0.13 -0.55 8.43 8.13 1devA1 GLY 287 HA2 0.03 -0.02 0.34 -0.51 4.01 3.85 1devA1 GLY 287 HA3 0.10 0.11 0.58 -0.51 4.01 4.29 1devA1 GLU 288 H 0.07 0.14 0.19 -0.55 8.60 8.44 1devA1 GLU 288 HA -0.06 0.19 0.88 -0.75 4.29 4.56 1devA1 GLU 288 HB2 -0.03 0.01 0.03 -0.04 2.09 2.05 1devA1 GLU 288 HB3 -0.06 -0.01 0.13 -0.04 1.99 2.01 1devA1 GLU 288 HG2 -0.03 0.06 -0.06 -0.04 2.34 2.27 1devA1 GLU 288 HG3 -0.01 -0.10 -0.23 -0.04 2.34 1.96 1devA1 THR 289 H -0.12 0.09 0.14 -0.55 8.28 7.83 1devA1 THR 289 HA -0.21 0.30 0.67 -0.75 4.39 4.40 1devA1 THR 289 HB -0.30 -0.04 0.06 -0.04 4.32 3.99 1devA1 THR 289 HG23 -0.50 0.03 -0.23 -0.04 1.22 0.48 1devA1 PHE 290 H -0.33 0.57 0.39 -0.55 8.34 8.42 1devA1 PHE 290 HA -0.48 0.11 0.70 -0.75 4.62 4.19 1devA1 PHE 290 HB2 -1.81 0.05 0.09 -0.04 3.15 1.44 1devA1 PHE 290 HB3 -0.70 -0.08 0.16 -0.04 3.06 2.41 1devA1 PHE 290 HD2 -0.42 -0.06 -0.22 -0.04 7.28 6.54 1devA1 PHE 290 HE2 -0.07 0.08 -0.12 -0.04 7.38 7.23 1devA1 PHE 290 HZ -0.01 0.02 -0.36 -0.04 7.32 6.94 1devA1 HIS 291 H -0.65 0.22 0.12 -0.55 8.41 7.56 1devA1 HIS 291 HA -0.20 0.27 1.09 -0.75 4.63 5.04 1devA1 HIS 291 HB2 -0.29 -0.03 0.15 -0.04 3.26 3.05 1devA1 HIS 291 HB3 -0.19 0.03 0.01 -0.04 3.20 3.01 1devA1 HIS 291 HD2 -0.29 0.02 -0.04 -0.04 6.97 6.63 1devA1 HIS 291 HE1 -0.19 -0.01 -0.07 -0.04 7.75 7.44 1devA1 ALA 292 H -0.19 0.61 0.18 -0.55 8.40 8.45 1devA1 ALA 292 HA -0.00 0.13 0.70 -0.75 4.34 4.40 1devA1 ALA 292 HB3 -0.58 -0.01 0.04 -0.04 1.41 0.81 1devA1 SER 293 H 0.00 0.21 0.34 -0.55 8.46 8.46 1devA1 SER 293 HA -0.17 0.27 1.05 -0.75 4.49 4.88 1devA1 SER 293 HB2 -0.27 0.02 0.18 -0.04 3.95 3.83 1devA1 SER 293 HB3 -0.17 -0.01 0.05 -0.04 3.93 3.76 1devA1 GLN 294 H 0.17 0.08 0.14 -0.55 8.47 8.31 1devA1 GLN 294 HA 0.09 0.22 0.90 -0.75 4.36 4.82 1devA1 GLN 294 HB2 0.17 0.20 0.11 -0.04 2.15 2.59 1devA1 GLN 294 HB3 0.11 -0.04 0.15 -0.04 2.02 2.20 1devA1 GLN 294 HG2 0.07 -0.06 -0.06 -0.04 2.40 2.30 1devA1 GLN 294 HG3 0.07 -0.06 -0.05 -0.04 2.39 2.32 1devA1 GLN 294 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 1devA1 GLN 294 HE22 -0.00 -0.07 -0.05 -0.04 7.69 7.52 1devA1 PRO 295 HA -0.02 0.06 0.54 -0.51 4.44 4.51 1devA1 PRO 295 HB2 0.08 0.02 0.10 -0.04 2.28 2.43 1devA1 PRO 295 HB3 0.06 0.03 0.19 -0.04 2.02 2.26 1devA1 PRO 295 HG2 0.08 -0.01 0.13 -0.04 2.03 2.19 1devA1 PRO 295 HG3 0.06 0.04 0.12 -0.04 2.03 2.20 1devA1 PRO 295 HD2 0.08 0.07 0.28 -0.04 3.68 4.07 1devA1 PRO 295 HD3 0.06 0.17 0.21 -0.04 3.65 4.05 1devA1 SER 296 H 0.16 0.08 -0.12 -0.55 8.46 8.03 1devA1 SER 296 HA 0.07 0.37 1.07 -0.75 4.49 5.24 1devA1 SER 296 HB2 0.04 -0.05 -0.02 -0.04 3.95 3.87 1devA1 SER 296 HB3 -0.12 0.01 0.04 -0.04 3.93 3.81 1devA1 LEU 297 H 0.04 0.37 0.27 -0.55 8.37 8.51 1devA1 LEU 297 HA 0.11 0.15 0.63 -0.75 4.35 4.48 1devA1 LEU 297 HB2 0.19 0.00 0.07 -0.04 1.64 1.87 1devA1 LEU 297 HB3 0.32 0.07 -0.54 -0.04 1.64 1.45 1devA1 LEU 297 HG 0.13 -0.10 -0.19 -0.04 1.64 1.44 1devA1 LEU 297 HD13 -0.24 0.03 -0.31 -0.04 0.93 0.36 1devA1 LEU 297 HD23 0.06 -0.01 -0.19 -0.04 0.89 0.72 1devA1 THR 298 H 0.01 0.65 0.31 -0.55 8.28 8.70 1devA1 THR 298 HA 0.03 0.34 1.21 -0.75 4.39 5.21 1devA1 THR 298 HB 0.02 -0.07 0.15 -0.04 4.32 4.38 1devA1 THR 298 HG23 0.03 -0.02 -0.17 -0.04 1.22 1.02 1devA1 VAL 299 H 0.05 0.70 0.34 -0.55 8.24 8.78 1devA1 VAL 299 HA -0.12 0.20 0.95 -0.75 4.13 4.40 1devA1 VAL 299 HB 0.22 -0.07 0.21 -0.04 2.12 2.44 1devA1 VAL 299 HG13 -0.18 0.00 -0.02 -0.04 0.97 0.73 1devA1 VAL 299 HG23 0.06 0.00 -0.15 -0.04 0.95 0.83 1devA1 ASP 300 H -0.23 0.43 0.19 -0.55 8.40 8.25 1devA1 ASP 300 HA -0.40 0.18 0.66 -0.75 4.63 4.32 1devA1 ASP 300 HB2 -0.54 0.34 0.19 -0.04 2.71 2.65 1devA1 ASP 300 HB3 -0.13 0.27 -0.31 -0.04 2.70 2.50 1devA1 GLY 301 H -0.67 0.71 0.15 -0.55 8.43 8.07 1devA1 GLY 301 HA2 -0.41 0.09 0.61 -0.51 4.01 3.79 1devA1 GLY 301 HA3 -0.43 0.09 0.39 -0.51 4.01 3.55 1devA1 PHE 302 H -0.39 0.06 -0.26 -0.55 8.34 7.20 1devA1 PHE 302 HA -0.08 0.16 0.46 -0.75 4.62 4.41 1devA1 PHE 302 HB2 -0.07 0.01 -0.01 -0.04 3.15 3.04 1devA1 PHE 302 HB3 -0.05 -0.03 0.05 -0.04 3.06 2.99 1devA1 PHE 302 HD2 -0.06 0.03 -0.06 -0.04 7.28 7.15 1devA1 PHE 302 HE2 -0.04 0.04 -0.08 -0.04 7.38 7.26 1devA1 PHE 302 HZ -0.03 0.01 -0.09 -0.04 7.32 7.16 1devA1 THR 303 H 0.13 0.16 0.08 -0.55 8.28 8.10 1devA1 THR 303 HA 0.01 0.10 0.57 -0.75 4.39 4.32 1devA1 THR 303 HB 0.01 0.03 0.08 -0.04 4.32 4.40 1devA1 THR 303 HG23 0.01 0.03 -0.14 -0.04 1.22 1.09 1devA1 ASP 304 H 0.08 -0.07 -0.48 -0.55 8.40 7.39 1devA1 ASP 304 HA 0.01 0.13 0.52 -0.75 4.63 4.54 1devA1 ASP 304 HB2 0.05 -0.05 -0.07 -0.04 2.71 2.59 1devA1 ASP 304 HB3 0.01 0.12 0.05 -0.04 2.70 2.85 1devA1 PRO 305 HA 0.04 0.05 0.49 -0.51 4.44 4.51 1devA1 PRO 305 HB2 0.03 0.02 0.02 -0.04 2.28 2.31 1devA1 PRO 305 HB3 0.03 0.03 0.12 -0.04 2.02 2.16 1devA1 PRO 305 HG2 0.01 0.02 0.08 -0.04 2.03 2.09 1devA1 PRO 305 HG3 0.01 0.06 0.07 -0.04 2.03 2.14 1devA1 PRO 305 HD2 0.01 0.06 0.17 -0.04 3.68 3.89 1devA1 PRO 305 HD3 0.01 0.12 0.20 -0.04 3.65 3.93 1devA1 SER 306 H 0.08 0.08 0.19 -0.55 8.46 8.26 1devA1 SER 306 HA 0.12 0.04 0.63 -0.75 4.49 4.52 1devA1 SER 306 HB2 0.15 -0.05 0.18 -0.04 3.95 4.19 1devA1 SER 306 HB3 0.28 0.20 0.28 -0.04 3.93 4.65 1devA1 ASN 307 H 0.19 0.52 0.41 -0.55 8.53 9.11 1devA1 ASN 307 HA 0.08 0.18 0.60 -0.75 4.76 4.86 1devA1 ASN 307 HB2 0.06 -0.07 0.18 -0.04 2.88 3.01 1devA1 ASN 307 HB3 0.06 0.17 -0.13 -0.04 2.79 2.84 1devA1 ASN 307 HD21 0.06 0.01 -0.11 -0.04 7.03 6.95 1devA1 ASN 307 HD22 0.06 0.13 -0.14 -0.04 7.74 7.75 1devA1 SER 308 H 0.06 0.18 0.17 -0.55 8.46 8.33 1devA1 SER 308 HA -0.00 0.12 0.39 -0.75 4.49 4.25 1devA1 SER 308 HB2 0.04 0.00 0.13 -0.04 3.95 4.08 1devA1 SER 308 HB3 0.01 0.04 0.18 -0.04 3.93 4.12 1devA1 GLU 309 H 0.15 -0.01 -0.39 -0.55 8.60 7.80 1devA1 GLU 309 HA 0.23 0.30 1.03 -0.75 4.29 5.09 1devA1 GLU 309 HB2 0.09 -0.03 -0.00 -0.04 2.09 2.11 1devA1 GLU 309 HB3 0.10 -0.01 0.08 -0.04 1.99 2.11 1devA1 GLU 309 HG2 0.13 0.20 -0.02 -0.04 2.34 2.60 1devA1 GLU 309 HG3 0.10 -0.16 -0.23 -0.04 2.34 2.01 1devA1 ARG 310 H 0.25 0.56 -0.08 -0.55 8.46 8.64 1devA1 ARG 310 HA -0.00 0.26 0.97 -0.75 4.34 4.81 1devA1 ARG 310 HB2 0.08 -0.10 -0.11 -0.04 1.90 1.73 1devA1 ARG 310 HB3 0.08 0.01 0.00 -0.04 1.80 1.85 1devA1 ARG 310 HG2 0.04 0.07 0.08 -0.04 1.67 1.82 1devA1 ARG 310 HG3 0.05 -0.00 -0.08 -0.04 1.67 1.60 1devA1 ARG 310 HD2 0.06 -0.02 -0.21 -0.04 3.22 3.01 1devA1 ARG 310 HD3 0.10 -0.01 -0.12 -0.04 3.22 3.14 1devA1 PHE 311 H -0.11 0.83 0.26 -0.55 8.34 8.77 1devA1 PHE 311 HA -0.20 0.12 0.84 -0.75 4.62 4.63 1devA1 PHE 311 HB2 -1.47 0.00 0.00 -0.04 3.15 1.64 1devA1 PHE 311 HB3 -0.45 -0.03 0.32 -0.04 3.06 2.86 1devA1 PHE 311 HD2 -0.17 -0.01 -0.04 -0.04 7.28 7.02 1devA1 PHE 311 HE2 -0.04 -0.02 -0.12 -0.04 7.38 7.16 1devA1 PHE 311 HZ -0.03 0.10 0.05 -0.04 7.32 7.40 1devA1 CYS 312 H 0.12 0.18 -0.06 -0.55 8.50 8.20 1devA1 CYS 312 HA -0.13 0.03 0.73 -0.75 4.58 4.45 1devA1 CYS 312 HB2 0.04 0.02 -0.04 -0.04 2.97 2.95 1devA1 CYS 312 HB3 -0.01 0.19 -0.08 -0.04 2.97 3.03 1devA1 LEU 313 H -0.38 0.76 0.38 -0.55 8.37 8.59 1devA1 LEU 313 HA -0.42 0.08 0.61 -0.75 4.35 3.86 1devA1 LEU 313 HB2 -0.59 0.02 0.04 -0.04 1.64 1.07 1devA1 LEU 313 HB3 -0.90 -0.03 0.06 -0.04 1.64 0.73 1devA1 LEU 313 HG -0.78 0.18 0.06 -0.04 1.64 1.06 1devA1 LEU 313 HD13 -0.91 -0.03 -0.13 -0.04 0.93 -0.18 1devA1 LEU 313 HD23 -1.57 -0.01 -0.15 -0.04 0.89 -0.89 1devA1 GLY 314 H -0.18 0.25 -0.26 -0.55 8.43 7.70 1devA1 GLY 314 HA2 -0.12 0.09 0.18 -0.51 4.01 3.65 1devA1 GLY 314 HA3 -0.06 0.00 -0.34 -0.51 4.01 3.10 1devA1 LEU 315 H -0.05 0.14 -0.41 -0.55 8.37 7.49 1devA1 LEU 315 HA -0.02 0.24 0.91 -0.75 4.35 4.73 1devA1 LEU 315 HB2 -0.00 0.02 -0.03 -0.04 1.64 1.59 1devA1 LEU 315 HB3 -0.00 -0.05 0.12 -0.04 1.64 1.67 1devA1 LEU 315 HG -0.00 -0.12 -0.19 -0.04 1.64 1.29 1devA1 LEU 315 HD13 0.01 0.01 -0.03 -0.04 0.93 0.87 1devA1 LEU 315 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 1devA1 LEU 316 H -0.07 0.53 -0.18 -0.55 8.37 8.10 1devA1 LEU 316 HA 0.01 -0.03 0.48 -0.75 4.35 4.05 1devA1 LEU 316 HB2 -0.04 0.12 0.12 -0.04 1.64 1.80 1devA1 LEU 316 HB3 0.05 -0.04 -0.10 -0.04 1.64 1.52 1devA1 LEU 316 HG -0.10 0.03 0.08 -0.04 1.64 1.61 1devA1 LEU 316 HD13 -0.15 0.01 -0.06 -0.04 0.93 0.69 1devA1 LEU 316 HD23 0.06 -0.03 -0.00 -0.04 0.89 0.88 1devA1 SER 317 H 0.01 0.09 0.22 -0.55 8.46 8.24 1devA1 SER 317 HA 0.01 0.17 0.68 -0.75 4.49 4.59 1devA1 SER 317 HB2 0.01 -0.05 0.00 -0.04 3.95 3.87 1devA1 SER 317 HB3 0.01 0.10 0.05 -0.04 3.93 4.04 1devA1 ASN 318 H 0.01 0.28 0.07 -0.55 8.53 8.34 1devA1 ASN 318 HA 0.00 0.14 0.70 -0.75 4.76 4.85 1devA1 ASN 318 HB2 0.01 0.15 -0.16 -0.04 2.88 2.84 1devA1 ASN 318 HB3 0.01 -0.00 0.09 -0.04 2.79 2.85 1devA1 ASN 318 HD21 -0.01 0.07 -0.20 -0.04 7.03 6.85 1devA1 ASN 318 HD22 -0.00 0.00 -0.17 -0.04 7.74 7.53 1devA1 VAL 319 H 0.00 0.22 0.09 -0.55 8.24 8.00 1devA1 VAL 319 HA 0.00 0.12 0.44 -0.75 4.13 3.94 1devA1 VAL 319 HB 0.00 0.04 0.11 -0.04 2.12 2.23 1devA1 VAL 319 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 1devA1 VAL 319 HG23 0.00 0.01 0.00 -0.04 0.95 0.92 1devA1 ASN 320 H 0.00 0.01 -0.46 -0.55 8.53 7.53 1devA1 ASN 320 HA 0.00 0.22 0.69 -0.75 4.76 4.92 1devA1 ASN 320 HB2 0.00 0.00 0.00 -0.04 2.88 2.85 1devA1 ASN 320 HB3 0.01 -0.00 0.13 -0.04 2.79 2.88 1devA1 ASN 320 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 1devA1 ASN 320 HD22 0.01 0.01 -0.01 -0.04 7.74 7.70 1devA1 ARG 321 H 0.01 0.49 -0.32 -0.55 8.46 8.09 1devA1 ARG 321 HA 0.01 -0.04 0.45 -0.75 4.34 4.01 1devA1 ARG 321 HB2 0.01 0.18 0.21 -0.04 1.90 2.26 1devA1 ARG 321 HB3 0.01 -0.00 0.09 -0.04 1.80 1.86 1devA1 ARG 321 HG2 0.02 -0.09 0.02 -0.04 1.67 1.58 1devA1 ARG 321 HG3 0.03 0.01 0.00 -0.04 1.67 1.67 1devA1 ARG 321 HD2 0.02 -0.02 -0.08 -0.04 3.22 3.10 1devA1 ARG 321 HD3 0.03 -0.00 -0.14 -0.04 3.22 3.06 1devA1 ASN 322 H 0.01 0.04 0.24 -0.55 8.53 8.28 1devA1 ASN 322 HA 0.01 0.27 0.78 -0.75 4.76 5.07 1devA1 ASN 322 HB2 0.01 -0.11 0.21 -0.04 2.88 2.95 1devA1 ASN 322 HB3 0.01 0.17 0.10 -0.04 2.79 3.03 1devA1 ASN 322 HD21 0.01 0.02 0.04 -0.04 7.03 7.06 1devA1 ASN 322 HD22 0.01 0.15 0.08 -0.04 7.74 7.94 1devA1 ALA 323 H 0.01 0.19 0.16 -0.55 8.40 8.22 1devA1 ALA 323 HA 0.01 0.15 0.36 -0.75 4.34 4.11 1devA1 ALA 323 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1devA1 THR 324 H 0.01 0.11 -0.04 -0.55 8.28 7.80 1devA1 THR 324 HA 0.01 0.11 0.40 -0.75 4.39 4.15 1devA1 THR 324 HB 0.01 -0.01 0.07 -0.04 4.32 4.35 1devA1 THR 324 HG23 0.01 0.02 0.00 -0.04 1.22 1.21 1devA1 VAL 325 H 0.02 0.07 -0.21 -0.55 8.24 7.57 1devA1 VAL 325 HA 0.05 -0.00 0.36 -0.75 4.13 3.79 1devA1 VAL 325 HB 0.03 0.10 0.10 -0.04 2.12 2.30 1devA1 VAL 325 HG13 0.05 0.03 -0.07 -0.04 0.97 0.95 1devA1 VAL 325 HG23 0.03 -0.01 0.06 -0.04 0.95 0.99 1devA1 GLU 326 H 0.03 0.41 -0.24 -0.55 8.60 8.25 1devA1 GLU 326 HA 0.03 0.04 0.32 -0.75 4.29 3.93 1devA1 GLU 326 HB2 0.02 0.09 0.13 -0.04 2.09 2.29 1devA1 GLU 326 HB3 0.02 -0.02 0.01 -0.04 1.99 1.96 1devA1 GLU 326 HG2 0.02 -0.03 -0.04 -0.04 2.34 2.25 1devA1 GLU 326 HG3 0.02 0.32 -0.10 -0.04 2.34 2.53 1devA1 MET 327 H 0.03 0.43 -0.20 -0.55 8.47 8.19 1devA1 MET 327 HA 0.08 0.07 0.54 -0.75 4.52 4.46 1devA1 MET 327 HB2 0.00 0.07 0.18 -0.04 2.15 2.36 1devA1 MET 327 HB3 -0.04 -0.02 -0.03 -0.04 2.03 1.90 1devA1 MET 327 HG2 0.01 -0.03 0.01 -0.04 2.63 2.57 1devA1 MET 327 HG3 0.05 -0.00 0.03 -0.04 2.56 2.61 1devA1 MET 327 HE3 0.01 -0.04 -0.06 -0.04 2.10 1.97 1devA1 THR 328 H 0.03 0.52 -0.03 -0.55 8.28 8.26 1devA1 THR 328 HA 0.03 0.05 0.44 -0.75 4.39 4.15 1devA1 THR 328 HB 0.07 0.09 0.17 -0.04 4.32 4.61 1devA1 THR 328 HG23 0.13 -0.05 -0.02 -0.04 1.22 1.25 1devA1 ARG 329 H 0.05 0.69 -0.07 -0.55 8.46 8.59 1devA1 ARG 329 HA -0.05 -0.03 0.36 -0.75 4.34 3.87 1devA1 ARG 329 HB2 0.01 0.11 0.08 -0.04 1.90 2.06 1devA1 ARG 329 HB3 -0.05 0.02 -0.00 -0.04 1.80 1.72 1devA1 ARG 329 HG2 0.06 -0.07 -0.02 -0.04 1.67 1.60 1devA1 ARG 329 HG3 0.07 0.13 0.02 -0.04 1.67 1.84 1devA1 ARG 329 HD2 0.09 -0.06 -0.10 -0.04 3.22 3.11 1devA1 ARG 329 HD3 0.03 -0.01 -0.11 -0.04 3.22 3.09 1devA1 ARG 330 H 0.08 0.35 -0.39 -0.55 8.46 7.94 1devA1 ARG 330 HA -0.04 0.03 0.46 -0.75 4.34 4.03 1devA1 ARG 330 HB2 0.17 0.17 0.12 -0.04 1.90 2.32 1devA1 ARG 330 HB3 -0.03 -0.08 0.11 -0.04 1.80 1.76 1devA1 ARG 330 HG2 0.01 -0.05 0.06 -0.04 1.67 1.64 1devA1 ARG 330 HG3 0.05 0.40 0.18 -0.04 1.67 2.25 1devA1 ARG 330 HD2 0.01 -0.04 0.04 -0.04 3.22 3.18 1devA1 ARG 330 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 1devA1 HIS 331 H 0.18 0.41 -0.53 -0.55 8.41 7.92 1devA1 HIS 331 HA -0.02 0.15 0.90 -0.75 4.63 4.90 1devA1 HIS 331 HB2 0.03 0.10 0.13 -0.04 3.26 3.48 1devA1 HIS 331 HB3 0.03 -0.06 0.12 -0.04 3.20 3.24 1devA1 HIS 331 HD2 0.03 -0.03 0.01 -0.04 6.97 6.94 1devA1 HIS 331 HE1 0.02 -0.05 -0.02 -0.04 7.75 7.65 1devA1 ILE 332 H -0.09 0.33 -0.12 -0.55 8.25 7.83 1devA1 ILE 332 HA -0.09 0.12 0.42 -0.75 4.18 3.88 1devA1 ILE 332 HB -0.43 0.03 0.15 -0.04 1.89 1.61 1devA1 ILE 332 HG12 -0.32 -0.04 -0.02 -0.04 1.49 1.08 1devA1 ILE 332 HG13 -0.14 0.16 0.09 -0.04 1.21 1.28 1devA1 ILE 332 HG23 -1.02 -0.01 -0.14 -0.04 0.93 -0.28 1devA1 ILE 332 HD13 -0.48 -0.01 -0.06 -0.04 0.88 0.30 1devA1 GLY 333 H -0.31 0.22 -0.16 -0.55 8.43 7.64 1devA1 GLY 333 HA2 -0.53 0.07 0.28 -0.51 4.01 3.32 1devA1 GLY 333 HA3 -0.20 0.06 0.39 -0.51 4.01 3.76 1devA1 ARG 334 H -0.07 0.20 0.20 -0.55 8.46 8.24 1devA1 ARG 334 HA 0.01 -0.03 0.33 -0.75 4.34 3.90 1devA1 ARG 334 HB2 0.06 0.23 -0.23 -0.04 1.90 1.91 1devA1 ARG 334 HB3 0.09 -0.03 -0.04 -0.04 1.80 1.79 1devA1 ARG 334 HG2 0.30 -0.05 0.01 -0.04 1.67 1.89 1devA1 ARG 334 HG3 0.24 -0.07 0.06 -0.04 1.67 1.86 1devA1 ARG 334 HD2 0.09 0.12 0.05 -0.04 3.22 3.44 1devA1 ARG 334 HD3 0.09 0.00 0.02 -0.04 3.22 3.29 1devA1 GLY 335 H -0.12 0.49 -0.29 -0.55 8.43 7.95 1devA1 GLY 335 HA2 0.05 0.05 0.37 -0.51 4.01 3.97 1devA1 GLY 335 HA3 -0.05 0.35 0.60 -0.51 4.01 4.40 1devA1 VAL 336 H 0.24 0.49 0.43 -0.55 8.24 8.85 1devA1 VAL 336 HA 0.15 0.26 1.21 -0.75 4.13 4.99 1devA1 VAL 336 HB 0.16 0.00 -0.07 -0.04 2.12 2.17 1devA1 VAL 336 HG13 0.18 -0.01 0.01 -0.04 0.97 1.11 1devA1 VAL 336 HG23 0.14 0.02 -0.19 -0.04 0.95 0.88 1devA1 ARG 337 H 0.13 0.64 0.38 -0.55 8.46 9.05 1devA1 ARG 337 HA 0.02 0.22 1.03 -0.75 4.34 4.86 1devA1 ARG 337 HB2 0.03 0.01 0.03 -0.04 1.90 1.92 1devA1 ARG 337 HB3 0.09 -0.05 0.15 -0.04 1.80 1.95 1devA1 ARG 337 HG2 -0.84 -0.03 -0.19 -0.04 1.67 0.57 1devA1 ARG 337 HG3 -0.24 0.04 -0.03 -0.04 1.67 1.40 1devA1 ARG 337 HD2 -0.05 -0.00 -0.07 -0.04 3.22 3.06 1devA1 ARG 337 HD3 0.01 0.01 -0.06 -0.04 3.22 3.14 1devA1 LEU 338 H 0.09 0.86 0.40 -0.55 8.37 9.17 1devA1 LEU 338 HA 0.34 0.30 1.08 -0.75 4.35 5.32 1devA1 LEU 338 HB2 0.39 0.01 0.07 -0.04 1.64 2.06 1devA1 LEU 338 HB3 0.76 -0.00 -0.02 -0.04 1.64 2.34 1devA1 LEU 338 HG 0.19 -0.03 -0.31 -0.04 1.64 1.45 1devA1 LEU 338 HD13 0.14 -0.01 -0.16 -0.04 0.93 0.86 1devA1 LEU 338 HD23 0.28 0.01 -0.06 -0.04 0.89 1.08 1devA1 TYR 339 H 0.47 0.57 0.36 -0.55 8.29 9.14 1devA1 TYR 339 HA 0.07 0.41 1.16 -0.75 4.56 5.45 1devA1 TYR 339 HB2 0.15 -0.16 0.01 -0.04 3.06 3.01 1devA1 TYR 339 HB3 -0.01 0.03 -0.10 -0.04 2.98 2.86 1devA1 TYR 339 HD2 0.07 0.04 -0.21 -0.04 7.15 7.02 1devA1 TYR 339 HE2 0.03 0.01 -0.15 -0.04 6.85 6.70 1devA1 TYR 340 H -0.18 0.67 0.26 -0.55 8.29 8.50 1devA1 TYR 340 HA -0.51 0.25 0.86 -0.75 4.56 4.40 1devA1 TYR 340 HB2 -2.88 0.01 -0.04 -0.04 3.06 0.11 1devA1 TYR 340 HB3 -1.18 0.05 0.22 -0.04 2.98 2.02 1devA1 TYR 340 HD2 -0.23 0.03 -0.12 -0.04 7.15 6.79 1devA1 TYR 340 HE2 0.09 0.02 -0.00 -0.04 6.85 6.91 1devA1 ILE 341 H -0.26 0.79 0.06 -0.55 8.25 8.29 1devA1 ILE 341 HA -0.04 0.17 0.93 -0.75 4.18 4.49 1devA1 ILE 341 HB 0.06 -0.03 0.12 -0.04 1.89 2.00 1devA1 ILE 341 HG12 0.02 0.10 -0.24 -0.04 1.49 1.33 1devA1 ILE 341 HG13 0.07 -0.07 -0.46 -0.04 1.21 0.71 1devA1 ILE 341 HG23 -0.04 0.01 -0.02 -0.04 0.93 0.83 1devA1 ILE 341 HD13 -0.34 0.00 -0.11 -0.04 0.88 0.39 1devA1 GLY 342 H -0.05 0.22 -0.00 -0.55 8.43 8.06 1devA1 GLY 342 HA2 0.00 0.06 0.33 -0.51 4.01 3.89 1devA1 GLY 342 HA3 -0.06 0.09 0.37 -0.51 4.01 3.89 1devA1 GLY 343 H -1.14 0.11 -0.16 -0.55 8.43 6.70 1devA1 GLY 343 HA2 -0.31 0.02 0.28 -0.51 4.01 3.49 1devA1 GLY 343 HA3 -0.26 0.11 0.50 -0.51 4.01 3.86 1devA1 GLU 344 H -0.28 0.43 -0.68 -0.55 8.60 7.53 1devA1 GLU 344 HA -0.13 0.10 0.75 -0.75 4.29 4.26 1devA1 GLU 344 HB2 0.01 0.07 0.10 -0.04 2.09 2.23 1devA1 GLU 344 HB3 -0.29 0.01 0.10 -0.04 1.99 1.77 1devA1 GLU 344 HG2 -0.10 0.18 0.09 -0.04 2.34 2.47 1devA1 GLU 344 HG3 -0.04 0.01 0.08 -0.04 2.34 2.35 1devA1 VAL 345 H -0.13 0.60 0.35 -0.55 8.24 8.51 1devA1 VAL 345 HA -0.08 0.45 1.18 -0.75 4.13 4.92 1devA1 VAL 345 HB 0.17 -0.12 0.08 -0.04 2.12 2.20 1devA1 VAL 345 HG13 0.28 0.02 -0.14 -0.04 0.97 1.10 1devA1 VAL 345 HG23 0.05 0.02 -0.18 -0.04 0.95 0.80 1devA1 PHE 346 H 0.33 0.61 0.35 -0.55 8.34 9.08 1devA1 PHE 346 HA 0.08 0.14 1.22 -0.75 4.62 5.31 1devA1 PHE 346 HB2 -0.00 -0.03 0.01 -0.04 3.15 3.09 1devA1 PHE 346 HB3 -0.00 0.04 -0.09 -0.04 3.06 2.97 1devA1 PHE 346 HD2 -0.07 0.02 -0.27 -0.04 7.28 6.92 1devA1 PHE 346 HE2 -0.09 0.02 -0.10 -0.04 7.38 7.17 1devA1 PHE 346 HZ -0.08 0.02 -0.05 -0.04 7.32 7.16 1devA1 ALA 347 H 0.26 0.57 0.39 -0.55 8.40 9.07 1devA1 ALA 347 HA 0.29 0.28 1.02 -0.75 4.34 5.17 1devA1 ALA 347 HB3 0.18 -0.01 0.02 -0.04 1.41 1.55 1devA1 GLU 348 H 0.25 0.71 0.34 -0.55 8.60 9.36 1devA1 GLU 348 HA 0.16 0.27 1.12 -0.75 4.29 5.09 1devA1 GLU 348 HB2 0.29 -0.06 -0.12 -0.04 2.09 2.16 1devA1 GLU 348 HB3 0.32 -0.04 0.11 -0.04 1.99 2.34 1devA1 GLU 348 HG2 0.14 -0.04 -0.46 -0.04 2.34 1.94 1devA1 GLU 348 HG3 0.12 0.17 -0.26 -0.04 2.34 2.32 1devA1 CYS 349 H 0.10 0.75 0.26 -0.55 8.50 9.05 1devA1 CYS 349 HA 0.11 0.07 0.79 -0.75 4.58 4.80 1devA1 CYS 349 HB2 0.05 -0.01 -0.02 -0.04 2.97 2.95 1devA1 CYS 349 HB3 0.05 0.04 -0.00 -0.04 2.97 3.02 1devA1 LEU 350 H 0.10 0.59 0.42 -0.55 8.37 8.94 1devA1 LEU 350 HA 0.07 0.06 0.74 -0.75 4.35 4.47 1devA1 LEU 350 HB2 0.07 0.12 -0.37 -0.04 1.64 1.43 1devA1 LEU 350 HB3 0.07 -0.10 -0.01 -0.04 1.64 1.57 1devA1 LEU 350 HG 0.09 0.02 -0.11 -0.04 1.64 1.60 1devA1 LEU 350 HD13 0.06 0.01 -0.11 -0.04 0.93 0.86 1devA1 LEU 350 HD23 0.09 -0.01 -0.15 -0.04 0.89 0.79 1devA1 SER 351 H 0.09 0.28 0.18 -0.55 8.46 8.47 1devA1 SER 351 HA 0.02 -0.15 0.62 -0.75 4.49 4.22 1devA1 SER 351 HB2 0.10 -0.09 0.33 -0.04 3.95 4.25 1devA1 SER 351 HB3 0.12 0.27 0.18 -0.04 3.93 4.45 1devA1 ASP 352 H 0.04 0.12 0.24 -0.55 8.40 8.25 1devA1 ASP 352 HA 0.05 0.12 0.65 -0.75 4.63 4.69 1devA1 ASP 352 HB2 0.04 0.02 0.13 -0.04 2.71 2.85 1devA1 ASP 352 HB3 0.05 -0.02 0.12 -0.04 2.70 2.80 1devA1 SER 353 H 0.09 0.07 0.01 -0.55 8.46 8.08 1devA1 SER 353 HA 0.10 0.07 0.81 -0.75 4.49 4.72 1devA1 SER 353 HB2 0.16 0.15 0.14 -0.04 3.95 4.36 1devA1 SER 353 HB3 0.16 -0.01 0.20 -0.04 3.93 4.23 1devA1 ALA 354 H 0.09 0.03 0.13 -0.55 8.40 8.10 1devA1 ALA 354 HA -0.00 0.15 0.56 -0.75 4.34 4.29 1devA1 ALA 354 HB3 -0.16 -0.02 -0.02 -0.04 1.41 1.17 1devA1 ILE 355 H -0.10 0.55 0.25 -0.55 8.25 8.40 1devA1 ILE 355 HA 0.14 0.30 0.81 -0.75 4.18 4.67 1devA1 ILE 355 HB -0.01 -0.02 -0.07 -0.04 1.89 1.76 1devA1 ILE 355 HG12 0.02 0.17 0.13 -0.04 1.49 1.77 1devA1 ILE 355 HG13 0.01 -0.12 -0.05 -0.04 1.21 1.01 1devA1 ILE 355 HG23 0.16 0.01 -0.13 -0.04 0.93 0.92 1devA1 ILE 355 HD13 0.08 -0.02 -0.20 -0.04 0.88 0.70 1devA1 PHE 356 H 0.39 0.60 0.19 -0.55 8.34 8.96 1devA1 PHE 356 HA -0.03 0.22 1.04 -0.75 4.62 5.10 1devA1 PHE 356 HB2 0.15 -0.04 0.10 -0.04 3.15 3.32 1devA1 PHE 356 HB3 -0.30 0.03 -0.02 -0.04 3.06 2.73 1devA1 PHE 356 HD2 -0.10 0.09 -0.37 -0.04 7.28 6.86 1devA1 PHE 356 HE2 0.04 0.17 -0.23 -0.04 7.38 7.32 1devA1 PHE 356 HZ 0.05 -0.00 -0.11 -0.04 7.32 7.22 1devA1 VAL 357 H 0.02 0.45 0.12 -0.55 8.24 8.29 1devA1 VAL 357 HA 0.23 0.33 1.16 -0.75 4.13 5.09 1devA1 VAL 357 HB 0.11 -0.07 -0.01 -0.04 2.12 2.11 1devA1 VAL 357 HG13 0.16 -0.01 -0.16 -0.04 0.97 0.91 1devA1 VAL 357 HG23 0.09 0.02 -0.27 -0.04 0.95 0.75 1devA1 GLN 358 H 0.28 0.80 0.26 -0.55 8.47 9.26 1devA1 GLN 358 HA 0.06 0.30 1.00 -0.75 4.36 4.97 1devA1 GLN 358 HB2 0.38 -0.05 -0.05 -0.04 2.15 2.39 1devA1 GLN 358 HB3 0.42 -0.12 0.26 -0.04 2.02 2.54 1devA1 GLN 358 HG2 0.16 0.05 -0.10 -0.04 2.40 2.47 1devA1 GLN 358 HG3 0.08 0.18 -0.25 -0.04 2.39 2.36 1devA1 GLN 358 HE21 0.44 -0.12 -0.02 -0.04 6.97 7.23 1devA1 GLN 358 HE22 0.82 0.03 -0.10 -0.04 7.69 8.39 1devA1 SER 359 H 0.16 0.20 -0.01 -0.55 8.46 8.26 1devA1 SER 359 HA 0.14 0.36 1.23 -0.75 4.49 5.47 1devA1 SER 359 HB2 0.15 0.03 0.10 -0.04 3.95 4.18 1devA1 SER 359 HB3 0.14 -0.05 0.19 -0.04 3.93 4.17 1devA1 PRO 360 HA 0.07 0.12 0.44 -0.51 4.44 4.57 1devA1 PRO 360 HB2 0.09 -0.00 0.15 -0.04 2.28 2.48 1devA1 PRO 360 HB3 0.06 -0.02 0.07 -0.04 2.02 2.08 1devA1 PRO 360 HG2 0.07 0.31 0.18 -0.04 2.03 2.55 1devA1 PRO 360 HG3 0.08 0.02 0.10 -0.04 2.03 2.19 1devA1 PRO 360 HD2 0.11 0.35 0.49 -0.04 3.68 4.59 1devA1 PRO 360 HD3 0.11 0.25 0.36 -0.04 3.65 4.34 1devA1 ASN 361 H 0.09 0.24 -0.15 -0.55 8.53 8.17 1devA1 ASN 361 HA -0.06 0.07 0.40 -0.75 4.76 4.41 1devA1 ASN 361 HB2 0.04 0.15 0.19 -0.04 2.88 3.21 1devA1 ASN 361 HB3 0.00 0.23 0.17 -0.04 2.79 3.15 1devA1 ASN 361 HD21 -0.55 0.06 0.11 -0.04 7.03 6.61 1devA1 ASN 361 HD22 -0.38 0.08 0.06 -0.04 7.74 7.46 1devA1 CYS 362 H -0.01 0.21 -0.12 -0.55 8.50 8.02 1devA1 CYS 362 HA -0.43 0.05 0.49 -0.75 4.58 3.94 1devA1 CYS 362 HB2 0.11 0.08 0.16 -0.04 2.97 3.28 1devA1 CYS 362 HB3 0.05 -0.02 -0.03 -0.04 2.97 2.93 1devA1 ASN 363 H 0.06 0.62 -0.07 -0.55 8.53 8.59 1devA1 ASN 363 HA 0.19 -0.08 0.27 -0.75 4.76 4.39 1devA1 ASN 363 HB2 0.08 0.08 0.12 -0.04 2.88 3.12 1devA1 ASN 363 HB3 0.17 0.11 -0.26 -0.04 2.79 2.76 1devA1 ASN 363 HD21 0.15 0.30 -0.16 -0.04 7.03 7.29 1devA1 ASN 363 HD22 0.12 0.29 -0.17 -0.04 7.74 7.94 1devA1 GLN 364 H -0.07 0.60 -0.17 -0.55 8.47 8.29 1devA1 GLN 364 HA -0.07 0.03 0.32 -0.75 4.36 3.90 1devA1 GLN 364 HB2 -0.05 0.04 0.12 -0.04 2.15 2.23 1devA1 GLN 364 HB3 -0.12 0.07 0.12 -0.04 2.02 2.06 1devA1 GLN 364 HG2 -0.07 -0.05 -0.03 -0.04 2.40 2.21 1devA1 GLN 364 HG3 -0.10 -0.00 -0.12 -0.04 2.39 2.12 1devA1 GLN 364 HE21 -0.03 -0.01 -0.00 -0.04 6.97 6.88 1devA1 GLN 364 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.59 1devA1 ARG 365 H -0.32 0.31 -0.38 -0.55 8.46 7.51 1devA1 ARG 365 HA -0.29 -0.01 0.45 -0.75 4.34 3.74 1devA1 ARG 365 HB2 -0.44 0.01 0.19 -0.04 1.90 1.61 1devA1 ARG 365 HB3 -0.94 0.13 0.26 -0.04 1.80 1.20 1devA1 ARG 365 HG2 -0.62 0.03 -0.19 -0.04 1.67 0.85 1devA1 ARG 365 HG3 -0.36 -0.08 0.05 -0.04 1.67 1.25 1devA1 ARG 365 HD2 -1.17 0.02 -0.01 -0.04 3.22 2.02 1devA1 ARG 365 HD3 -0.35 -0.06 0.00 -0.04 3.22 2.78 1devA1 TYR 366 H -0.68 0.66 0.02 -0.55 8.29 7.74 1devA1 TYR 366 HA -0.42 0.12 0.72 -0.75 4.56 4.23 1devA1 TYR 366 HB2 -2.36 -0.01 0.02 -0.04 3.06 0.67 1devA1 TYR 366 HB3 -1.35 -0.04 0.13 -0.04 2.98 1.68 1devA1 TYR 366 HD2 -1.06 0.02 -0.08 -0.04 7.15 5.98 1devA1 TYR 366 HE2 -0.17 -0.03 -0.02 -0.04 6.85 6.59 1devA1 GLY 367 H -0.20 0.30 -0.52 -0.55 8.43 7.46 1devA1 GLY 367 HA2 -0.03 0.04 0.27 -0.51 4.01 3.79 1devA1 GLY 367 HA3 -0.01 -0.02 0.38 -0.51 4.01 3.85 1devA1 TRP 368 H 0.01 0.38 -0.14 -0.55 7.97 7.67 1devA1 TRP 368 HA 0.06 0.10 0.62 -0.75 4.62 4.64 1devA1 TRP 368 HB2 0.07 -0.04 -0.01 -0.04 3.23 3.21 1devA1 TRP 368 HB3 0.06 -0.08 0.03 -0.04 3.23 3.21 1devA1 TRP 368 HD1 0.05 0.08 -0.21 -0.04 7.22 7.10 1devA1 TRP 368 HE1 -0.01 0.00 -0.02 -0.04 10.20 10.13 1devA1 TRP 368 HE3 0.11 0.00 -0.17 -0.04 7.59 7.49 1devA1 TRP 368 HZ2 -0.24 0.01 -0.01 -0.04 7.44 7.16 1devA1 TRP 368 HZ3 0.14 -0.05 -0.10 -0.04 7.13 7.08 1devA1 TRP 368 HH2 -0.15 -0.01 -0.02 -0.04 7.19 6.97 1devA1 HIS 369 H 0.30 0.07 0.13 -0.55 8.41 8.36 1devA1 HIS 369 HA 0.09 0.14 0.37 -0.75 4.63 4.47 1devA1 HIS 369 HB2 0.04 0.06 0.14 -0.04 3.26 3.47 1devA1 HIS 369 HB3 0.03 -0.08 0.08 -0.04 3.20 3.20 1devA1 HIS 369 HD2 0.03 0.05 0.04 -0.04 6.97 7.04 1devA1 HIS 369 HE1 0.02 0.04 -0.03 -0.04 7.75 7.74 1devA1 PRO 370 HA -0.00 0.10 0.36 -0.51 4.44 4.38 1devA1 PRO 370 HB2 -0.23 -0.02 0.03 -0.04 2.28 2.02 1devA1 PRO 370 HB3 -0.07 0.04 0.09 -0.04 2.02 2.04 1devA1 PRO 370 HG2 -0.16 0.02 0.07 -0.04 2.03 1.92 1devA1 PRO 370 HG3 -0.08 0.10 0.08 -0.04 2.03 2.08 1devA1 PRO 370 HD2 -0.87 0.04 0.18 -0.04 3.68 2.99 1devA1 PRO 370 HD3 -0.15 0.20 0.20 -0.04 3.65 3.85 1devA1 ALA 371 H -0.03 0.01 -0.52 -0.55 8.40 7.31 1devA1 ALA 371 HA 0.10 0.23 0.71 -0.75 4.34 4.63 1devA1 ALA 371 HB3 0.21 -0.02 0.02 -0.04 1.41 1.59 1devA1 THR 372 H 0.16 0.70 -0.29 -0.55 8.28 8.30 1devA1 THR 372 HA -0.05 -0.04 0.42 -0.75 4.39 3.97 1devA1 THR 372 HB 0.26 0.04 -0.01 -0.04 4.32 4.57 1devA1 THR 372 HG23 -0.48 -0.01 -0.15 -0.04 1.22 0.54 1devA1 VAL 373 H -0.26 0.15 0.18 -0.55 8.24 7.76 1devA1 VAL 373 HA -0.21 0.26 0.95 -0.75 4.13 4.37 1devA1 VAL 373 HB -1.07 -0.01 -0.12 -0.04 2.12 0.88 1devA1 VAL 373 HG13 -0.82 -0.02 0.03 -0.04 0.97 0.13 1devA1 VAL 373 HG23 -0.99 -0.03 -0.24 -0.04 0.95 -0.35 1devA1 CYS 374 H -0.04 0.55 0.26 -0.55 8.50 8.72 1devA1 CYS 374 HA -0.19 0.19 0.91 -0.75 4.58 4.74 1devA1 CYS 374 HB2 0.01 -0.04 0.18 -0.04 2.97 3.08 1devA1 CYS 374 HB3 -0.12 -0.00 0.01 -0.04 2.97 2.81 1devA1 LYS 375 H -0.07 0.22 0.18 -0.55 8.42 8.20 1devA1 LYS 375 HA -0.38 0.23 1.04 -0.75 4.32 4.46 1devA1 LYS 375 HB2 -0.34 0.00 -0.20 -0.04 1.87 1.29 1devA1 LYS 375 HB3 -0.15 -0.03 0.04 -0.04 1.79 1.61 1devA1 LYS 375 HG2 -0.27 0.01 -0.40 -0.04 1.46 0.75 1devA1 LYS 375 HG3 -0.93 0.04 -0.20 -0.04 1.46 0.33 1devA1 LYS 375 HD2 -0.11 -0.02 -0.11 -0.04 1.69 1.42 1devA1 LYS 375 HD3 -0.07 -0.02 -0.08 -0.04 1.68 1.47 1devA1 LYS 375 HE2 -0.09 0.00 -0.09 -0.04 2.99 2.78 1devA1 LYS 375 HE3 -0.13 -0.00 -0.08 -0.04 2.99 2.73 1devA1 ILE 376 H -0.24 0.79 0.22 -0.55 8.25 8.48 1devA1 ILE 376 HA -0.02 0.17 0.82 -0.75 4.18 4.40 1devA1 ILE 376 HB -0.00 -0.02 0.14 -0.04 1.89 1.96 1devA1 ILE 376 HG12 0.06 0.05 -0.17 -0.04 1.49 1.39 1devA1 ILE 376 HG13 0.03 -0.08 -0.31 -0.04 1.21 0.80 1devA1 ILE 376 HG23 0.06 0.01 -0.20 -0.04 0.93 0.76 1devA1 ILE 376 HD13 0.10 0.01 -0.10 -0.04 0.88 0.85 1devA1 PRO 377 HA -0.05 0.05 0.56 -0.51 4.44 4.50 1devA1 PRO 377 HB2 -0.00 0.07 -0.04 -0.04 2.28 2.27 1devA1 PRO 377 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1devA1 PRO 377 HG2 -0.02 0.03 0.01 -0.04 2.03 2.01 1devA1 PRO 377 HG3 -0.06 -0.01 -0.07 -0.04 2.03 1.85 1devA1 PRO 377 HD2 -0.01 0.08 0.12 -0.04 3.68 3.84 1devA1 PRO 377 HD3 -0.05 0.28 -0.13 -0.04 3.65 3.71 1devA1 PRO 378 HA 0.05 0.14 0.36 -0.51 4.44 4.48 1devA1 PRO 378 HB2 0.03 -0.09 0.04 -0.04 2.28 2.21 1devA1 PRO 378 HB3 0.04 0.21 0.06 -0.04 2.02 2.29 1devA1 PRO 378 HG2 0.04 0.17 -0.14 -0.04 2.03 2.05 1devA1 PRO 378 HG3 0.05 0.16 -0.68 -0.04 2.03 1.51 1devA1 PRO 378 HD2 0.02 0.05 0.12 -0.04 3.68 3.83 1devA1 PRO 378 HD3 0.01 0.01 0.07 -0.04 3.65 3.69 1devA1 GLY 379 H 0.05 0.78 0.34 -0.55 8.43 9.06 1devA1 GLY 379 HA2 0.05 -0.04 0.39 -0.51 4.01 3.91 1devA1 GLY 379 HA3 0.04 0.01 0.49 -0.51 4.01 4.04 1devA1 CYS 380 H 0.04 0.45 -0.26 -0.55 8.50 8.18 1devA1 CYS 380 HA 0.04 0.13 0.92 -0.75 4.58 4.91 1devA1 CYS 380 HB2 0.03 0.10 -0.00 -0.04 2.97 3.05 1devA1 CYS 380 HB3 0.03 -0.06 0.13 -0.04 2.97 3.03 1devA1 ASN 381 H 0.06 0.23 0.26 -0.55 8.53 8.53 1devA1 ASN 381 HA 0.12 0.29 1.11 -0.75 4.76 5.53 1devA1 ASN 381 HB2 0.17 -0.01 -0.04 -0.04 2.88 2.96 1devA1 ASN 381 HB3 0.10 -0.02 -0.18 -0.04 2.79 2.65 1devA1 ASN 381 HD21 -0.04 -0.01 -0.05 -0.04 7.03 6.89 1devA1 ASN 381 HD22 0.00 0.05 -0.11 -0.04 7.74 7.64 1devA1 LEU 382 H 0.18 0.55 0.38 -0.55 8.37 8.94 1devA1 LEU 382 HA 0.13 0.13 0.74 -0.75 4.35 4.59 1devA1 LEU 382 HB2 0.11 0.12 -0.13 -0.04 1.64 1.69 1devA1 LEU 382 HB3 0.12 -0.04 0.00 -0.04 1.64 1.68 1devA1 LEU 382 HG 0.11 0.02 -0.46 -0.04 1.64 1.27 1devA1 LEU 382 HD13 0.17 -0.03 0.08 -0.04 0.93 1.11 1devA1 LEU 382 HD23 0.21 0.00 -0.10 -0.04 0.89 0.96 1devA1 LYS 383 H 0.02 0.20 0.10 -0.55 8.42 8.19 1devA1 LYS 383 HA -0.60 0.14 0.80 -0.75 4.32 3.90 1devA1 LYS 383 HB2 -0.59 0.01 0.09 -0.04 1.87 1.34 1devA1 LYS 383 HB3 -0.22 0.00 0.19 -0.04 1.79 1.72 1devA1 LYS 383 HG2 -0.36 -0.12 -0.31 -0.04 1.46 0.63 1devA1 LYS 383 HG3 -0.95 0.05 -0.01 -0.04 1.46 0.50 1devA1 LYS 383 HD2 -0.25 -0.00 -0.02 -0.04 1.69 1.38 1devA1 LYS 383 HD3 -0.30 -0.08 0.01 -0.04 1.68 1.27 1devA1 LYS 383 HE2 -0.53 0.01 -0.01 -0.04 2.99 2.41 1devA1 LYS 383 HE3 -0.19 0.02 0.01 -0.04 2.99 2.79 1devA1 ILE 384 H -0.02 0.32 0.29 -0.55 8.25 8.29 1devA1 ILE 384 HA 0.05 0.06 0.53 -0.75 4.18 4.07 1devA1 ILE 384 HB 0.14 -0.04 0.05 -0.04 1.89 1.99 1devA1 ILE 384 HG12 0.13 0.03 -0.22 -0.04 1.49 1.39 1devA1 ILE 384 HG13 0.17 0.01 -0.27 -0.04 1.21 1.08 1devA1 ILE 384 HG23 0.13 0.04 -0.07 -0.04 0.93 0.99 1devA1 ILE 384 HD13 0.22 -0.00 -0.19 -0.04 0.88 0.86 1devA1 PHE 385 H -0.07 0.35 -0.16 -0.55 8.34 7.90 1devA1 PHE 385 HA -0.08 0.08 0.56 -0.75 4.62 4.42 1devA1 PHE 385 HB2 0.00 0.10 -0.21 -0.04 3.15 3.00 1devA1 PHE 385 HB3 -0.05 -0.08 0.06 -0.04 3.06 2.95 1devA1 PHE 385 HD2 -0.07 0.08 -0.06 -0.04 7.28 7.19 1devA1 PHE 385 HE2 -0.16 0.05 -0.08 -0.04 7.38 7.15 1devA1 PHE 385 HZ -0.97 -0.01 -0.05 -0.04 7.32 6.25 1devA1 ASN 386 H -0.68 0.28 0.04 -0.55 8.53 7.62 1devA1 ASN 386 HA -0.24 0.14 0.91 -0.75 4.76 4.81 1devA1 ASN 386 HB2 -0.27 0.12 0.00 -0.04 2.88 2.70 1devA1 ASN 386 HB3 -0.31 0.03 0.18 -0.04 2.79 2.65 1devA1 ASN 386 HD21 -0.12 0.04 0.03 -0.04 7.03 6.94 1devA1 ASN 386 HD22 -0.17 0.09 0.03 -0.04 7.74 7.64 1devA1 ASN 387 H -0.11 0.29 -0.01 -0.55 8.53 8.16 1devA1 ASN 387 HA 0.09 0.11 0.50 -0.75 4.76 4.70 1devA1 ASN 387 HB2 0.04 0.29 0.01 -0.04 2.88 3.17 1devA1 ASN 387 HB3 -0.12 0.03 -0.00 -0.04 2.79 2.65 1devA1 ASN 387 HD21 -1.09 0.00 -0.07 -0.04 7.03 5.83 1devA1 ASN 387 HD22 -0.49 0.04 -0.09 -0.04 7.74 7.15 1devA1 GLN 388 H -0.09 0.10 -0.13 -0.55 8.47 7.81 1devA1 GLN 388 HA 0.01 0.12 0.39 -0.75 4.36 4.13 1devA1 GLN 388 HB2 -0.08 -0.02 0.06 -0.04 2.15 2.07 1devA1 GLN 388 HB3 -0.04 0.08 0.03 -0.04 2.02 2.05 1devA1 GLN 388 HG2 -0.04 0.08 0.04 -0.04 2.40 2.43 1devA1 GLN 388 HG3 -0.06 -0.05 0.05 -0.04 2.39 2.29 1devA1 GLN 388 HE21 -0.06 0.03 0.05 -0.04 6.97 6.95 1devA1 GLN 388 HE22 -0.06 0.06 0.05 -0.04 7.69 7.69 1devA1 GLU 389 H -0.13 0.07 -0.25 -0.55 8.60 7.75 1devA1 GLU 389 HA -0.09 0.09 0.43 -0.75 4.29 3.97 1devA1 GLU 389 HB2 -0.22 0.09 0.13 -0.04 2.09 2.05 1devA1 GLU 389 HB3 -0.16 0.08 0.00 -0.04 1.99 1.88 1devA1 GLU 389 HG2 -0.14 0.06 0.03 -0.04 2.34 2.26 1devA1 GLU 389 HG3 -0.15 -0.13 0.04 -0.04 2.34 2.06 1devA1 PHE 390 H -0.05 0.37 -0.13 -0.55 8.34 7.97 1devA1 PHE 390 HA -0.11 0.06 0.44 -0.75 4.62 4.26 1devA1 PHE 390 HB2 -0.31 0.01 0.11 -0.04 3.15 2.91 1devA1 PHE 390 HB3 -0.00 0.03 0.17 -0.04 3.06 3.22 1devA1 PHE 390 HD2 0.28 0.00 -0.04 -0.04 7.28 7.48 1devA1 PHE 390 HE2 0.21 0.04 -0.02 -0.04 7.38 7.56 1devA1 PHE 390 HZ 0.01 0.07 -0.08 -0.04 7.32 7.28 1devA1 ALA 391 H 0.14 0.47 -0.33 -0.55 8.40 8.13 1devA1 ALA 391 HA -0.11 0.03 0.39 -0.75 4.34 3.89 1devA1 ALA 391 HB3 0.32 0.04 0.13 -0.04 1.41 1.86 1devA1 ALA 392 H -0.04 0.53 -0.04 -0.55 8.40 8.31 1devA1 ALA 392 HA -0.05 0.02 0.46 -0.75 4.34 4.01 1devA1 ALA 392 HB3 -0.06 0.03 0.13 -0.04 1.41 1.47 1devA1 LEU 393 H -0.16 0.54 -0.23 -0.55 8.37 7.98 1devA1 LEU 393 HA -0.13 0.01 0.39 -0.75 4.35 3.86 1devA1 LEU 393 HB2 -0.12 0.03 0.10 -0.04 1.64 1.62 1devA1 LEU 393 HB3 -0.24 0.11 0.17 -0.04 1.64 1.64 1devA1 LEU 393 HG -0.15 0.00 -0.16 -0.04 1.64 1.30 1devA1 LEU 393 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.83 1devA1 LEU 393 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1devA1 LEU 394 H -0.46 0.52 -0.19 -0.55 8.37 7.70 1devA1 LEU 394 HA -0.41 0.01 0.46 -0.75 4.35 3.66 1devA1 LEU 394 HB2 -1.11 0.01 0.10 -0.04 1.64 0.60 1devA1 LEU 394 HB3 -0.73 0.13 0.20 -0.04 1.64 1.21 1devA1 LEU 394 HG -0.56 0.01 -0.19 -0.04 1.64 0.86 1devA1 LEU 394 HD13 -0.44 -0.02 0.02 -0.04 0.93 0.46 1devA1 LEU 394 HD23 -1.72 -0.01 -0.07 -0.04 0.89 -0.95 1devA1 ALA 395 H -0.22 0.55 -0.16 -0.55 8.40 8.03 1devA1 ALA 395 HA -0.11 0.01 0.39 -0.75 4.34 3.87 1devA1 ALA 395 HB3 -0.06 0.05 0.15 -0.04 1.41 1.50 1devA1 GLN 396 H -0.11 0.49 -0.09 -0.55 8.47 8.22 1devA1 GLN 396 HA -0.05 0.04 0.45 -0.75 4.36 4.04 1devA1 GLN 396 HB2 -0.05 -0.05 0.08 -0.04 2.15 2.09 1devA1 GLN 396 HB3 -0.06 -0.01 0.10 -0.04 2.02 2.01 1devA1 GLN 396 HG2 -0.10 0.11 0.15 -0.04 2.40 2.52 1devA1 GLN 396 HG3 -0.08 0.04 -0.17 -0.04 2.39 2.14 1devA1 GLN 396 HE21 -0.04 -0.03 -0.02 -0.04 6.97 6.84 1devA1 GLN 396 HE22 -0.05 -0.00 -0.07 -0.04 7.69 7.52 1devA1 SER 397 H -0.14 0.36 -0.45 -0.55 8.46 7.68 1devA1 SER 397 HA -0.07 -0.01 0.45 -0.75 4.49 4.11 1devA1 SER 397 HB2 -0.19 0.11 0.16 -0.04 3.95 3.99 1devA1 SER 397 HB3 -0.12 -0.11 -0.23 -0.04 3.93 3.43 1devA1 VAL 398 H -0.11 0.57 -0.12 -0.55 8.24 8.03 1devA1 VAL 398 HA -0.06 0.03 0.33 -0.75 4.13 3.67 1devA1 VAL 398 HB -0.03 -0.02 0.07 -0.04 2.12 2.09 1devA1 VAL 398 HG13 -0.13 0.08 0.03 -0.04 0.97 0.92 1devA1 VAL 398 HG23 -0.04 0.10 -0.05 -0.04 0.95 0.92 1devA1 ASN 399 H -0.04 0.28 -0.64 -0.55 8.53 7.58 1devA1 ASN 399 HA -0.01 0.09 0.62 -0.75 4.76 4.71 1devA1 ASN 399 HB2 -0.03 0.24 0.10 -0.04 2.88 3.16 1devA1 ASN 399 HB3 -0.01 -0.07 0.08 -0.04 2.79 2.74 1devA1 ASN 399 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.92 1devA1 ASN 399 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.69 1devA1 GLN 400 H -0.03 0.43 -0.26 -0.55 8.47 8.06 1devA1 GLN 400 HA -0.00 0.09 0.67 -0.75 4.36 4.37 1devA1 GLN 400 HB2 -0.03 0.08 0.13 -0.04 2.15 2.29 1devA1 GLN 400 HB3 -0.02 -0.04 0.14 -0.04 2.02 2.06 1devA1 GLN 400 HG2 -0.01 0.02 0.07 -0.04 2.40 2.45 1devA1 GLN 400 HG3 -0.01 -0.02 0.06 -0.04 2.39 2.37 1devA1 GLN 400 HE21 0.01 -0.06 0.06 -0.04 6.97 6.94 1devA1 GLN 400 HE22 0.00 0.05 0.06 -0.04 7.69 7.77 1devA1 GLY 401 H 0.01 0.21 -0.72 -0.55 8.43 7.38 1devA1 GLY 401 HA2 0.06 0.11 0.28 -0.51 4.01 3.95 1devA1 GLY 401 HA3 0.06 0.01 0.43 -0.51 4.01 4.00 1devA1 PHE 402 H 0.22 0.14 0.15 -0.55 8.34 8.29 1devA1 PHE 402 HA 0.02 0.11 0.32 -0.75 4.62 4.32 1devA1 PHE 402 HB2 0.01 0.03 0.18 -0.04 3.15 3.32 1devA1 PHE 402 HB3 0.00 -0.04 0.10 -0.04 3.06 3.08 1devA1 PHE 402 HD2 0.00 -0.02 -0.03 -0.04 7.28 7.19 1devA1 PHE 402 HE2 -0.00 0.14 0.05 -0.04 7.38 7.53 1devA1 PHE 402 HZ 0.05 0.03 -0.01 -0.04 7.32 7.35 1devA1 GLU 403 H 0.15 0.10 -0.08 -0.55 8.60 8.22 1devA1 GLU 403 HA 0.07 0.04 0.35 -0.75 4.29 4.00 1devA1 GLU 403 HB2 0.04 -0.01 0.14 -0.04 2.09 2.22 1devA1 GLU 403 HB3 0.05 0.02 0.06 -0.04 1.99 2.07 1devA1 GLU 403 HG2 0.05 0.03 0.05 -0.04 2.34 2.43 1devA1 GLU 403 HG3 0.10 -0.03 0.08 -0.04 2.34 2.46 1devA1 ALA 404 H 0.01 0.27 -0.10 -0.55 8.40 8.03 1devA1 ALA 404 HA 0.00 -0.04 0.29 -0.75 4.34 3.84 1devA1 ALA 404 HB3 -0.02 0.06 0.05 -0.04 1.41 1.46 1devA1 VAL 405 H -0.07 0.42 -0.41 -0.55 8.24 7.62 1devA1 VAL 405 HA -0.13 -0.02 0.33 -0.75 4.13 3.55 1devA1 VAL 405 HB -0.25 0.10 0.05 -0.04 2.12 1.98 1devA1 VAL 405 HG13 -0.18 -0.02 -0.10 -0.04 0.97 0.63 1devA1 VAL 405 HG23 -0.09 0.09 -0.25 -0.04 0.95 0.66 1devA1 TYR 406 H -0.09 0.65 -0.00 -0.55 8.29 8.30 1devA1 TYR 406 HA -0.14 0.01 0.40 -0.75 4.56 4.08 1devA1 TYR 406 HB2 -0.36 0.02 0.11 -0.04 3.06 2.79 1devA1 TYR 406 HB3 -0.11 0.09 0.11 -0.04 2.98 3.03 1devA1 TYR 406 HD2 -0.06 0.02 -0.12 -0.04 7.15 6.95 1devA1 TYR 406 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.81 1devA1 GLN 407 H 0.03 0.41 -0.32 -0.55 8.47 8.04 1devA1 GLN 407 HA 0.07 -0.01 0.40 -0.75 4.36 4.07 1devA1 GLN 407 HB2 0.01 0.34 0.16 -0.04 2.15 2.61 1devA1 GLN 407 HB3 0.02 -0.08 0.01 -0.04 2.02 1.92 1devA1 GLN 407 HG2 0.05 0.06 -0.19 -0.04 2.40 2.27 1devA1 GLN 407 HG3 0.03 -0.04 -0.03 -0.04 2.39 2.31 1devA1 GLN 407 HE21 0.11 -0.02 -0.05 -0.04 6.97 6.96 1devA1 GLN 407 HE22 0.09 0.01 -0.09 -0.04 7.69 7.65 1devA1 LEU 408 H -0.05 0.51 -0.36 -0.55 8.37 7.92 1devA1 LEU 408 HA 0.07 -0.03 0.39 -0.75 4.35 4.02 1devA1 LEU 408 HB2 -0.01 0.24 0.09 -0.04 1.64 1.92 1devA1 LEU 408 HB3 0.26 -0.11 0.08 -0.04 1.64 1.83 1devA1 LEU 408 HG -0.09 0.22 0.09 -0.04 1.64 1.82 1devA1 LEU 408 HD13 -0.36 0.01 -0.02 -0.04 0.93 0.52 1devA1 LEU 408 HD23 -0.04 -0.03 -0.05 -0.04 0.89 0.73 1devA1 THR 409 H -0.14 0.53 -0.61 -0.55 8.28 7.52 1devA1 THR 409 HA -0.06 -0.01 0.32 -0.75 4.39 3.88 1devA1 THR 409 HB -0.17 0.02 0.04 -0.04 4.32 4.17 1devA1 THR 409 HG23 -0.08 -0.03 -0.03 -0.04 1.22 1.04 1devA1 ARG 410 H 0.00 0.54 -0.28 -0.55 8.46 8.17 1devA1 ARG 410 HA 0.01 0.04 0.39 -0.75 4.34 4.03 1devA1 ARG 410 HB2 0.04 0.01 0.05 -0.04 1.90 1.95 1devA1 ARG 410 HB3 0.04 -0.04 0.07 -0.04 1.80 1.83 1devA1 ARG 410 HG2 0.03 0.50 0.22 -0.04 1.67 2.37 1devA1 ARG 410 HG3 0.03 -0.07 0.06 -0.04 1.67 1.65 1devA1 ARG 410 HD2 0.05 -0.04 0.00 -0.04 3.22 3.19 1devA1 ARG 410 HD3 0.03 -0.02 -0.05 -0.04 3.22 3.14 1devA1 MET 411 H 0.09 0.35 -0.16 -0.55 8.47 8.20 1devA1 MET 411 HA 0.11 -0.00 0.47 -0.75 4.52 4.34 1devA1 MET 411 HB2 0.33 0.20 0.12 -0.04 2.15 2.76 1devA1 MET 411 HB3 0.30 -0.11 0.06 -0.04 2.03 2.24 1devA1 MET 411 HG2 0.12 0.00 0.06 -0.04 2.63 2.77 1devA1 MET 411 HG3 0.20 -0.01 0.02 -0.04 2.56 2.74 1devA1 MET 411 HE3 0.04 0.01 -0.07 -0.04 2.10 2.04 1devA1 CYS 412 H 0.01 0.35 -0.43 -0.55 8.50 7.89 1devA1 CYS 412 HA -0.21 0.03 0.60 -0.75 4.58 4.24 1devA1 CYS 412 HB2 -0.05 0.18 0.10 -0.04 2.97 3.15 1devA1 CYS 412 HB3 -0.12 -0.04 0.23 -0.04 2.97 3.00 1devA1 THR 413 H -0.01 0.38 -0.48 -0.55 8.28 7.63 1devA1 THR 413 HA -0.18 0.34 1.20 -0.75 4.39 4.99 1devA1 THR 413 HB -0.04 0.06 0.12 -0.04 4.32 4.41 1devA1 THR 413 HG23 -0.19 0.00 -0.00 -0.04 1.22 0.98 1devA1 ILE 414 H 0.02 0.47 0.36 -0.55 8.25 8.54 1devA1 ILE 414 HA 0.12 0.31 1.06 -0.75 4.18 4.92 1devA1 ILE 414 HB 0.14 -0.11 0.02 -0.04 1.89 1.89 1devA1 ILE 414 HG12 0.07 -0.04 -0.36 -0.04 1.49 1.12 1devA1 ILE 414 HG13 0.15 -0.05 -0.15 -0.04 1.21 1.11 1devA1 ILE 414 HG23 0.16 0.01 -0.08 -0.04 0.93 0.98 1devA1 ILE 414 HD13 0.17 0.09 -0.04 -0.04 0.88 1.06 1devA1 ARG 415 H 0.21 0.50 0.32 -0.55 8.46 8.94 1devA1 ARG 415 HA 0.30 0.29 1.11 -0.75 4.34 5.28 1devA1 ARG 415 HB2 0.30 0.04 0.20 -0.04 1.90 2.40 1devA1 ARG 415 HB3 0.14 -0.03 -0.00 -0.04 1.80 1.87 1devA1 ARG 415 HG2 -0.16 -0.09 -0.01 -0.04 1.67 1.36 1devA1 ARG 415 HG3 0.33 0.06 0.03 -0.04 1.67 2.04 1devA1 ARG 415 HD2 0.11 -0.02 -0.08 -0.04 3.22 3.19 1devA1 ARG 415 HD3 0.17 0.02 -0.33 -0.04 3.22 3.04 1devA1 MET 416 H 0.31 0.56 0.33 -0.55 8.47 9.12 1devA1 MET 416 HA 0.34 0.37 1.02 -0.75 4.52 5.50 1devA1 MET 416 HB2 0.05 -0.06 -0.01 -0.04 2.15 2.08 1devA1 MET 416 HB3 -0.06 0.03 -0.13 -0.04 2.03 1.84 1devA1 MET 416 HG2 0.14 0.03 -0.08 -0.04 2.63 2.68 1devA1 MET 416 HG3 0.16 -0.04 -0.51 -0.04 2.56 2.13 1devA1 MET 416 HE3 0.16 -0.01 -0.19 -0.04 2.10 2.02 1devA1 SER 417 H 0.45 0.61 0.35 -0.55 8.46 9.33 1devA1 SER 417 HA 0.18 0.23 1.14 -0.75 4.49 5.29 1devA1 SER 417 HB2 0.11 -0.08 0.04 -0.04 3.95 3.99 1devA1 SER 417 HB3 0.44 0.08 0.17 -0.04 3.93 4.58 1devA1 PHE 418 H 0.29 0.59 0.34 -0.55 8.34 9.01 1devA1 PHE 418 HA 0.17 0.13 0.56 -0.75 4.62 4.72 1devA1 PHE 418 HB2 0.12 -0.02 0.11 -0.04 3.15 3.32 1devA1 PHE 418 HB3 0.08 0.02 -0.01 -0.04 3.06 3.11 1devA1 PHE 418 HD2 0.10 0.04 -0.10 -0.04 7.28 7.28 1devA1 PHE 418 HE2 -0.00 -0.04 -0.09 -0.04 7.38 7.21 1devA1 PHE 418 HZ -0.07 -0.02 -0.09 -0.04 7.32 7.11 1devA1 VAL 419 H 0.26 -0.14 0.04 -0.55 8.24 7.85 1devA1 VAL 419 HA 0.26 0.41 0.76 -0.75 4.13 4.81 1devA1 VAL 419 HB 0.11 -0.13 0.06 -0.04 2.12 2.12 1devA1 VAL 419 HG13 0.08 -0.01 -0.02 -0.04 0.97 0.97 1devA1 VAL 419 HG23 0.18 0.01 -0.24 -0.04 0.95 0.86 1devA1 LYS 420 H 0.10 -0.07 0.17 -0.55 8.42 8.07 1devA1 LYS 420 HA -0.17 0.17 0.80 -0.75 4.32 4.36 1devA1 LYS 420 HB2 -0.05 -0.03 0.10 -0.04 1.87 1.85 1devA1 LYS 420 HB3 -0.11 0.06 0.11 -0.04 1.79 1.81 1devA1 LYS 420 HG2 0.03 -0.10 0.05 -0.04 1.46 1.40 1devA1 LYS 420 HG3 -0.01 0.01 0.05 -0.04 1.46 1.48 1devA1 LYS 420 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1devA1 LYS 420 HD3 0.01 0.09 -0.24 -0.04 1.68 1.50 1devA1 LYS 420 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1devA1 LYS 420 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1devA1 GLY 421 H -0.94 0.08 0.10 -0.55 8.43 7.12 1devA1 GLY 421 HA2 -0.75 0.17 0.70 -0.51 4.01 3.62 1devA1 GLY 421 HA3 -2.05 0.05 0.27 -0.51 4.01 1.78 1devA1 TRP 422 H -0.73 0.29 0.10 -0.55 7.97 7.08 1devA1 TRP 422 HA -0.19 0.21 0.40 -0.75 4.62 4.28 1devA1 TRP 422 HB2 -0.18 -0.11 -0.56 -0.04 3.23 2.34 1devA1 TRP 422 HB3 -0.26 0.05 -0.53 -0.04 3.23 2.45 1devA1 TRP 422 HD1 -0.14 0.27 -0.44 -0.04 7.22 6.87 1devA1 TRP 422 HE1 -0.14 0.03 -0.13 -0.04 10.20 9.91 1devA1 TRP 422 HE3 -0.29 -0.04 -0.30 -0.04 7.59 6.92 1devA1 TRP 422 HZ2 -0.09 0.02 -0.11 -0.04 7.44 7.22 1devA1 TRP 422 HZ3 -0.01 -0.01 -0.03 -0.04 7.13 7.04 1devA1 TRP 422 HH2 0.00 0.06 -0.34 -0.04 7.19 6.87 1devA1 GLY 423 H 0.19 0.20 0.17 -0.55 8.43 8.44 1devA1 GLY 423 HA2 0.05 0.06 0.39 -0.51 4.01 4.00 1devA1 GLY 423 HA3 -0.11 0.03 0.36 -0.51 4.01 3.78 1devA1 ALA 424 H -0.07 0.09 0.14 -0.55 8.40 8.01 1devA1 ALA 424 HA -0.09 -0.01 0.39 -0.75 4.34 3.88 1devA1 ALA 424 HB3 -0.11 -0.01 0.09 -0.04 1.41 1.35 1devA1 GLU 425 H -0.14 0.05 0.13 -0.55 8.60 8.10 1devA1 GLU 425 HA -0.08 0.30 0.91 -0.75 4.29 4.67 1devA1 GLU 425 HB2 -0.16 -0.04 0.08 -0.04 2.09 1.93 1devA1 GLU 425 HB3 -0.11 -0.01 -0.03 -0.04 1.99 1.80 1devA1 GLU 425 HG2 -0.18 -0.01 -0.03 -0.04 2.34 2.09 1devA1 GLU 425 HG3 -0.16 -0.08 -0.06 -0.04 2.34 2.00 1devA1 TYR 426 H 0.03 0.43 -0.04 -0.55 8.29 8.15 1devA1 TYR 426 HA -0.07 -0.04 0.37 -0.75 4.56 4.07 1devA1 TYR 426 HB2 -0.09 0.21 -0.26 -0.04 3.06 2.87 1devA1 TYR 426 HB3 -0.07 -0.12 -0.16 -0.04 2.98 2.59 1devA1 TYR 426 HD2 -0.15 0.09 -0.07 -0.04 7.15 6.97 1devA1 TYR 426 HE2 -0.09 0.04 -0.02 -0.04 6.85 6.73 1devA1 ARG 427 H 0.11 0.04 0.10 -0.55 8.46 8.16 1devA1 ARG 427 HA 0.02 0.10 0.35 -0.75 4.34 4.06 1devA1 ARG 427 HB2 0.03 -0.05 0.08 -0.04 1.90 1.92 1devA1 ARG 427 HB3 0.01 0.00 0.06 -0.04 1.80 1.83 1devA1 ARG 427 HG2 0.01 0.07 0.07 -0.04 1.67 1.78 1devA1 ARG 427 HG3 0.06 -0.04 0.12 -0.04 1.67 1.77 1devA1 ARG 427 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 1devA1 ARG 427 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 1devA1 ARG 428 H 0.07 0.04 -0.13 -0.55 8.46 7.88 1devA1 ARG 428 HA 0.01 0.03 0.45 -0.75 4.34 4.08 1devA1 ARG 428 HB2 0.05 0.12 0.04 -0.04 1.90 2.07 1devA1 ARG 428 HB3 -0.03 -0.04 -0.10 -0.04 1.80 1.60 1devA1 ARG 428 HG2 -0.02 0.05 -0.05 -0.04 1.67 1.61 1devA1 ARG 428 HG3 0.01 -0.14 0.02 -0.04 1.67 1.51 1devA1 ARG 428 HD2 -0.05 0.26 -0.06 -0.04 3.22 3.33 1devA1 ARG 428 HD3 -0.05 0.13 -0.25 -0.04 3.22 3.00 1devA1 GLN 429 H 0.01 0.05 0.17 -0.55 8.47 8.16 1devA1 GLN 429 HA 0.11 0.05 1.02 -0.75 4.36 4.79 1devA1 GLN 429 HB2 0.02 -0.03 0.08 -0.04 2.15 2.17 1devA1 GLN 429 HB3 0.04 -0.02 -0.02 -0.04 2.02 1.97 1devA1 GLN 429 HG2 0.02 0.19 -0.25 -0.04 2.40 2.31 1devA1 GLN 429 HG3 0.01 -0.03 -0.07 -0.04 2.39 2.26 1devA1 GLN 429 HE21 0.01 0.06 -0.59 -0.04 6.97 6.42 1devA1 GLN 429 HE22 0.03 0.41 -0.41 -0.04 7.69 7.67 1devA1 THR 430 H -0.04 0.05 0.11 -0.55 8.28 7.85 1devA1 THR 430 HA -0.01 0.27 0.83 -0.75 4.39 4.72 1devA1 THR 430 HB -0.17 -0.05 -0.04 -0.04 4.32 4.03 1devA1 THR 430 HG23 -0.18 -0.01 0.03 -0.04 1.22 1.01 1devA1 VAL 431 H -0.59 0.23 0.07 -0.55 8.24 7.40 1devA1 VAL 431 HA -2.21 0.10 0.22 -0.75 4.13 1.48 1devA1 VAL 431 HB -1.78 0.05 -0.06 -0.04 2.12 0.29 1devA1 VAL 431 HG13 -2.23 0.02 -0.10 -0.04 0.97 -1.38 1devA1 VAL 431 HG23 -0.53 0.02 0.02 -0.04 0.95 0.41 1devA1 THR 432 H -0.61 0.05 -0.29 -0.55 8.28 6.88 1devA1 THR 432 HA -0.22 0.30 0.12 -0.75 4.39 3.83 1devA1 THR 432 HB -0.08 -0.02 -0.16 -0.04 4.32 4.02 1devA1 THR 432 HG23 0.01 0.05 -0.06 -0.04 1.22 1.18 1devA1 SER 433 H -0.41 0.38 -0.90 -0.55 8.46 6.99 1devA1 SER 433 HA -0.10 0.09 0.61 -0.75 4.49 4.35 1devA1 SER 433 HB2 -0.13 0.09 -0.02 -0.04 3.95 3.85 1devA1 SER 433 HB3 -0.07 -0.03 0.09 -0.04 3.93 3.88 1devA1 THR 434 H -0.44 0.57 -0.14 -0.55 8.28 7.73 1devA1 THR 434 HA -0.07 0.10 0.60 -0.75 4.39 4.26 1devA1 THR 434 HB -0.04 -0.09 -0.00 -0.04 4.32 4.14 1devA1 THR 434 HG23 -0.23 0.02 -0.22 -0.04 1.22 0.75 1devA1 PRO 435 HA 0.07 0.05 0.44 -0.51 4.44 4.49 1devA1 PRO 435 HB2 0.09 -0.01 0.12 -0.04 2.28 2.45 1devA1 PRO 435 HB3 0.06 -0.08 -0.03 -0.04 2.02 1.92 1devA1 PRO 435 HG2 0.03 0.05 0.03 -0.04 2.03 2.10 1devA1 PRO 435 HG3 0.02 0.03 0.01 -0.04 2.03 2.05 1devA1 PRO 435 HD2 0.05 0.02 0.22 -0.04 3.68 3.92 1devA1 PRO 435 HD3 -0.00 0.22 0.26 -0.04 3.65 4.08 1devA1 CYS 436 H 0.19 0.08 0.03 -0.55 8.50 8.25 1devA1 CYS 436 HA 0.17 0.40 1.17 -0.75 4.58 5.57 1devA1 CYS 436 HB2 0.37 -0.14 0.15 -0.04 2.97 3.32 1devA1 CYS 436 HB3 0.47 0.09 0.02 -0.04 2.97 3.51 1devA1 TRP 437 H -0.04 0.77 0.35 -0.55 7.97 8.50 1devA1 TRP 437 HA 0.02 0.20 0.98 -0.75 4.62 5.06 1devA1 TRP 437 HB2 -0.18 0.03 -0.01 -0.04 3.23 3.02 1devA1 TRP 437 HB3 -0.18 -0.09 -0.22 -0.04 3.23 2.70 1devA1 TRP 437 HD1 -0.15 -0.02 -0.34 -0.04 7.22 6.67 1devA1 TRP 437 HE1 -0.20 0.48 -0.12 -0.04 10.20 10.32 1devA1 TRP 437 HE3 -0.14 0.12 -0.20 -0.04 7.59 7.33 1devA1 TRP 437 HZ2 -0.57 0.05 -0.19 -0.04 7.44 6.68 1devA1 TRP 437 HZ3 -0.22 0.01 -0.16 -0.04 7.13 6.71 1devA1 TRP 437 HH2 -0.69 -0.01 -0.15 -0.04 7.19 6.30 1devA1 ILE 438 H 0.23 0.57 0.43 -0.55 8.25 8.92 1devA1 ILE 438 HA 0.02 0.31 1.12 -0.75 4.18 4.88 1devA1 ILE 438 HB 0.17 -0.00 0.01 -0.04 1.89 2.03 1devA1 ILE 438 HG12 -0.05 0.05 0.04 -0.04 1.49 1.49 1devA1 ILE 438 HG13 0.12 -0.04 -0.21 -0.04 1.21 1.04 1devA1 ILE 438 HG23 0.32 -0.03 -0.17 -0.04 0.93 1.02 1devA1 ILE 438 HD13 0.10 -0.01 -0.13 -0.04 0.88 0.79 1devA1 GLU 439 H 0.16 0.57 0.36 -0.55 8.60 9.15 1devA1 GLU 439 HA 0.26 0.31 1.14 -0.75 4.29 5.25 1devA1 GLU 439 HB2 0.40 -0.03 -0.04 -0.04 2.09 2.37 1devA1 GLU 439 HB3 0.36 -0.06 0.14 -0.04 1.99 2.39 1devA1 GLU 439 HG2 0.18 0.05 -0.23 -0.04 2.34 2.30 1devA1 GLU 439 HG3 0.18 0.07 0.03 -0.04 2.34 2.58 1devA1 LEU 440 H 0.13 0.61 0.36 -0.55 8.37 8.92 1devA1 LEU 440 HA 0.10 0.28 1.02 -0.75 4.35 5.00 1devA1 LEU 440 HB2 0.10 -0.03 0.10 -0.04 1.64 1.77 1devA1 LEU 440 HB3 0.07 -0.00 -0.11 -0.04 1.64 1.55 1devA1 LEU 440 HG 0.03 0.00 -0.14 -0.04 1.64 1.49 1devA1 LEU 440 HD13 0.12 -0.01 -0.27 -0.04 0.93 0.73 1devA1 LEU 440 HD23 0.21 -0.00 -0.15 -0.04 0.89 0.90 1devA1 HIS 441 H 0.12 0.32 0.31 -0.55 8.41 8.62 1devA1 HIS 441 HA 0.02 0.36 1.01 -0.75 4.63 5.27 1devA1 HIS 441 HB2 -0.01 -0.05 0.25 -0.04 3.26 3.41 1devA1 HIS 441 HB3 0.01 -0.01 0.04 -0.04 3.20 3.19 1devA1 HIS 441 HD2 0.02 -0.00 -0.03 -0.04 6.97 6.92 1devA1 HIS 441 HE1 0.10 -0.03 -0.11 -0.04 7.75 7.66 1devA1 LEU 442 H -0.06 0.72 0.21 -0.55 8.37 8.70 1devA1 LEU 442 HA 0.11 0.22 0.92 -0.75 4.35 4.85 1devA1 LEU 442 HB2 -0.33 0.01 0.27 -0.04 1.64 1.54 1devA1 LEU 442 HB3 -0.17 -0.07 0.14 -0.04 1.64 1.50 1devA1 LEU 442 HG -0.39 -0.04 -0.02 -0.04 1.64 1.15 1devA1 LEU 442 HD13 0.26 -0.02 -0.18 -0.04 0.93 0.95 1devA1 LEU 442 HD23 -0.20 0.05 -0.16 -0.04 0.89 0.54 1devA1 ASN 443 H 0.10 0.50 0.20 -0.55 8.53 8.79 1devA1 ASN 443 HA 0.08 0.01 0.37 -0.75 4.76 4.46 1devA1 ASN 443 HB2 0.11 0.23 0.08 -0.04 2.88 3.26 1devA1 ASN 443 HB3 0.08 -0.09 0.04 -0.04 2.79 2.78 1devA1 ASN 443 HD21 0.07 -0.08 -0.29 -0.04 7.03 6.68 1devA1 ASN 443 HD22 0.09 0.45 -0.21 -0.04 7.74 8.03 1devA1 GLY 444 H 0.18 0.20 -0.10 -0.55 8.43 8.17 1devA1 GLY 444 HA2 0.02 0.12 0.46 -0.51 4.01 4.10 1devA1 GLY 444 HA3 0.30 0.03 0.34 -0.51 4.01 4.17 1devA1 PRO 445 HA 0.63 0.02 0.38 -0.51 4.44 4.95 1devA1 PRO 445 HB2 -0.27 0.13 0.06 -0.04 2.28 2.16 1devA1 PRO 445 HB3 -0.80 0.02 0.02 -0.04 2.02 1.21 1devA1 PRO 445 HG2 -0.90 0.06 0.05 -0.04 2.03 1.20 1devA1 PRO 445 HG3 0.03 -0.00 0.03 -0.04 2.03 2.05 1devA1 PRO 445 HD2 -0.02 0.18 -0.11 -0.04 3.68 3.69 1devA1 PRO 445 HD3 0.25 0.05 0.11 -0.04 3.65 4.02 1devA1 LEU 446 H 0.07 0.46 -0.26 -0.55 8.37 8.09 1devA1 LEU 446 HA 0.09 0.03 0.44 -0.75 4.35 4.15 1devA1 LEU 446 HB2 0.07 0.05 0.11 -0.04 1.64 1.83 1devA1 LEU 446 HB3 0.06 -0.03 -0.04 -0.04 1.64 1.59 1devA1 LEU 446 HG 0.01 0.04 0.04 -0.04 1.64 1.70 1devA1 LEU 446 HD13 0.12 -0.01 -0.15 -0.04 0.93 0.85 1devA1 LEU 446 HD23 0.02 0.00 0.02 -0.04 0.89 0.89 1devA1 GLN 447 H 0.12 0.68 -0.08 -0.55 8.47 8.64 1devA1 GLN 447 HA 0.09 -0.01 0.44 -0.75 4.36 4.13 1devA1 GLN 447 HB2 0.04 0.20 0.21 -0.04 2.15 2.57 1devA1 GLN 447 HB3 0.05 -0.07 0.02 -0.04 2.02 1.97 1devA1 GLN 447 HG2 0.05 -0.08 0.05 -0.04 2.40 2.37 1devA1 GLN 447 HG3 0.06 0.18 0.14 -0.04 2.39 2.74 1devA1 GLN 447 HE21 0.05 -0.24 -0.03 -0.04 6.97 6.72 1devA1 GLN 447 HE22 0.06 0.02 -0.04 -0.04 7.69 7.69 1devA1 TRP 448 H 0.36 0.45 -0.20 -0.55 7.97 8.03 1devA1 TRP 448 HA 0.08 0.05 0.40 -0.75 4.62 4.39 1devA1 TRP 448 HB2 0.27 -0.02 0.08 -0.04 3.23 3.52 1devA1 TRP 448 HB3 0.35 0.17 0.11 -0.04 3.23 3.81 1devA1 TRP 448 HD1 0.10 -0.02 -0.13 -0.04 7.22 7.13 1devA1 TRP 448 HE1 0.10 0.52 -0.24 -0.04 10.20 10.53 1devA1 TRP 448 HE3 0.67 -0.01 -0.05 -0.04 7.59 8.16 1devA1 TRP 448 HZ2 0.07 0.07 0.04 -0.04 7.44 7.58 1devA1 TRP 448 HZ3 0.23 -0.01 -0.05 -0.04 7.13 7.26 1devA1 TRP 448 HH2 0.03 -0.04 0.03 -0.04 7.19 7.16 1devA1 LEU 449 H 0.27 0.55 -0.14 -0.55 8.37 8.51 1devA1 LEU 449 HA -0.07 0.01 0.34 -0.75 4.35 3.87 1devA1 LEU 449 HB2 0.07 0.13 0.19 -0.04 1.64 1.99 1devA1 LEU 449 HB3 -0.03 -0.03 -0.01 -0.04 1.64 1.52 1devA1 LEU 449 HG 0.33 0.15 0.00 -0.04 1.64 2.08 1devA1 LEU 449 HD13 0.08 -0.01 -0.22 -0.04 0.93 0.74 1devA1 LEU 449 HD23 -0.10 0.01 -0.01 -0.04 0.89 0.75 1devA1 ASP 450 H 0.11 0.54 -0.22 -0.55 8.40 8.29 1devA1 ASP 450 HA 0.08 -0.01 0.34 -0.75 4.63 4.28 1devA1 ASP 450 HB2 0.08 0.03 0.11 -0.04 2.71 2.89 1devA1 ASP 450 HB3 0.09 0.15 0.16 -0.04 2.70 3.06 1devA1 LYS 451 H 0.16 0.50 -0.20 -0.55 8.42 8.32 1devA1 LYS 451 HA 0.10 0.00 0.40 -0.75 4.32 4.07 1devA1 LYS 451 HB2 0.28 0.10 0.07 -0.04 1.87 2.28 1devA1 LYS 451 HB3 0.15 -0.04 0.03 -0.04 1.79 1.89 1devA1 LYS 451 HG2 0.16 0.39 0.11 -0.04 1.46 2.07 1devA1 LYS 451 HG3 0.12 -0.05 -0.01 -0.04 1.46 1.48 1devA1 LYS 451 HD2 0.07 -0.02 -0.01 -0.04 1.69 1.69 1devA1 LYS 451 HD3 0.09 -0.06 -0.11 -0.04 1.68 1.56 1devA1 LYS 451 HE2 0.07 0.08 0.02 -0.04 2.99 3.11 1devA1 LYS 451 HE3 0.05 -0.04 -0.03 -0.04 2.99 2.93 1devA1 VAL 452 H 0.08 0.47 -0.24 -0.55 8.24 8.01 1devA1 VAL 452 HA 0.05 0.06 0.46 -0.75 4.13 3.95 1devA1 VAL 452 HB -0.11 0.10 0.15 -0.04 2.12 2.21 1devA1 VAL 452 HG13 -0.10 -0.02 -0.13 -0.04 0.97 0.68 1devA1 VAL 452 HG23 -0.21 0.03 -0.03 -0.04 0.95 0.70 1devA1 LEU 453 H 0.03 0.69 -0.03 -0.55 8.37 8.52 1devA1 LEU 453 HA 0.09 -0.01 0.39 -0.75 4.35 4.07 1devA1 LEU 453 HB2 0.07 0.12 0.12 -0.04 1.64 1.91 1devA1 LEU 453 HB3 0.19 -0.05 -0.04 -0.04 1.64 1.69 1devA1 LEU 453 HG -0.60 -0.06 -0.01 -0.04 1.64 0.93 1devA1 LEU 453 HD13 -0.14 0.04 -0.14 -0.04 0.93 0.66 1devA1 LEU 453 HD23 0.11 -0.02 -0.07 -0.04 0.89 0.87 1devA1 THR 454 H 0.11 0.54 -0.19 -0.55 8.28 8.19 1devA1 THR 454 HA 0.12 0.04 0.56 -0.75 4.39 4.36 1devA1 THR 454 HB 0.07 -0.05 0.04 -0.04 4.32 4.34 1devA1 THR 454 HG23 0.09 -0.00 0.02 -0.04 1.22 1.29 1devA1 GLN 455 H 0.10 0.26 -0.48 -0.55 8.47 7.80 1devA1 GLN 455 HA 0.06 0.02 0.50 -0.75 4.36 4.19 1devA1 GLN 455 HB2 0.08 0.13 0.21 -0.04 2.15 2.52 1devA1 GLN 455 HB3 0.07 -0.04 0.06 -0.04 2.02 2.06 1devA1 GLN 455 HG2 0.07 -0.04 0.01 -0.04 2.40 2.40 1devA1 GLN 455 HG3 0.08 -0.06 -0.04 -0.04 2.39 2.33 1devA1 GLN 455 HE21 0.04 -0.05 -0.01 -0.04 6.97 6.91 1devA1 GLN 455 HE22 0.05 -0.04 -0.04 -0.04 7.69 7.62 1devA1 MET 456 H 0.15 0.15 -0.89 -0.55 8.47 7.33 1devA1 MET 456 HA 0.09 0.15 0.60 -0.75 4.52 4.60 1devA1 MET 456 HB2 0.36 0.07 0.09 -0.04 2.15 2.64 1devA1 MET 456 HB3 0.28 -0.14 0.06 -0.04 2.03 2.20 1devA1 MET 456 HG2 0.10 -0.02 -0.04 -0.04 2.63 2.62 1devA1 MET 456 HG3 0.09 0.14 -0.30 -0.04 2.56 2.45 1devA1 MET 456 HE3 0.17 -0.01 -0.18 -0.04 2.10 2.04