============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 8 1.000 36.004 61.582 6.180 -99.200 -91.000 PHE 17 1.000 48.802 58.879 18.250 -99.200 -91.000 HIS 21 0.900 34.731 61.091 10.872 -99.200 -91.000 TYR 24 0.840 29.190 53.745 2.603 -99.200 -91.000 TRP 25 1.040 38.143 54.402 -2.488 -99.200 -91.000 TRP6 25 1.020 39.018 52.421 -3.419 -99.200 -91.000 PHE 46 1.000 48.886 58.645 8.687 -99.200 -91.000 HIS 58 0.900 46.894 35.990 9.720 -99.200 -91.000 TYR 65 0.840 38.832 48.800 0.808 -99.200 -91.000 PHE 78 1.000 43.083 51.422 9.011 -99.200 -91.000 PHE 80 1.000 32.061 49.813 9.489 -99.200 -91.000 HIS 83 0.900 28.521 42.460 13.959 -99.200 -91.000 TYR 89 0.840 30.339 41.195 18.980 -99.200 -91.000 PHE 97 1.000 29.768 37.049 23.447 -99.200 -91.000 TYR 115 0.840 51.344 38.481 8.849 -99.200 -91.000 HIS 123 0.900 48.576 46.315 18.821 -99.200 -91.000 PHE 144 1.000 48.089 46.076 11.961 -99.200 -91.000 TRP 148 1.040 44.608 45.886 28.091 -99.200 -91.000 TRP6 148 1.020 43.283 47.610 28.999 -99.200 -91.000 PHE 154 1.000 53.328 47.209 34.943 -99.200 -91.000 PHE 156 1.000 62.858 48.524 34.429 -99.200 -91.000 TYR 159 0.840 56.128 49.606 24.618 -99.200 -91.000 TRP 166 1.040 51.110 41.764 31.340 -99.200 -91.000 TRP6 166 1.020 52.086 40.823 33.265 -99.200 -91.000 PHE 168 1.000 46.271 36.251 23.209 -99.200 -91.000 TRP 173 1.040 40.187 39.006 33.675 -99.200 -91.000 TRP6 173 1.020 38.972 41.023 33.701 -99.200 -91.000 PHE 176 1.000 37.852 32.568 27.498 -99.200 -91.000 TYR 183 0.840 44.963 44.838 36.364 -99.200 -91.000 PHE 199 1.000 45.255 41.470 41.798 -99.200 -91.000 TYR 202 0.840 37.682 38.642 38.295 -99.200 -91.000 HIS 210 0.900 43.933 22.341 31.260 -99.200 -91.000 TYR 212 0.840 43.199 32.616 36.440 -99.200 -91.000 HIS 217 0.900 51.784 28.745 31.834 -99.200 -91.000 TRP 219 1.040 48.298 38.112 32.769 -99.200 -91.000 TRP6 219 1.020 46.278 37.264 33.658 -99.200 -91.000 PHE 229 1.000 51.257 37.473 20.860 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1snuB1 ILE 358 HA 0.01 -0.09 0.23 -0.75 4.18 3.57 1snuB1 ILE 358 HB -0.03 -0.02 0.10 -0.04 1.89 1.89 1snuB1 ILE 358 HG12 -0.01 -0.02 0.09 -0.04 1.49 1.51 1snuB1 ILE 358 HG13 -0.01 -0.00 0.05 -0.04 1.21 1.21 1snuB1 ILE 358 HG23 -0.10 0.01 -0.02 -0.04 0.93 0.78 1snuB1 ILE 358 HD13 -0.05 0.02 0.03 -0.04 0.88 0.84 1snuB1 ASP 359 H 0.02 0.03 0.09 -0.55 8.40 8.00 1snuB1 ASP 359 HA 0.08 -0.01 0.45 -0.75 4.63 4.39 1snuB1 ASP 359 HB2 -0.16 -0.16 -0.38 -0.04 2.71 1.97 1snuB1 ASP 359 HB3 -0.08 0.07 -0.02 -0.04 2.70 2.63 1snuB1 PRO 360 HA 0.05 0.14 0.61 -0.51 4.44 4.74 1snuB1 PRO 360 HB2 0.06 -0.00 0.04 -0.04 2.28 2.34 1snuB1 PRO 360 HB3 0.06 0.07 0.02 -0.04 2.02 2.12 1snuB1 PRO 360 HG2 0.13 -0.00 -0.13 -0.04 2.03 1.98 1snuB1 PRO 360 HG3 0.09 0.06 -0.01 -0.04 2.03 2.13 1snuB1 PRO 360 HD2 0.21 0.06 0.18 -0.04 3.68 4.09 1snuB1 PRO 360 HD3 0.10 0.13 0.06 -0.04 3.65 3.91 1snuB1 SER 361 H 0.05 0.16 0.08 -0.55 8.46 8.20 1snuB1 SER 361 HA 0.10 0.04 0.37 -0.75 4.49 4.24 1snuB1 SER 361 HB2 0.04 0.01 0.21 -0.04 3.95 4.17 1snuB1 SER 361 HB3 0.04 0.03 0.15 -0.04 3.93 4.11 1snuB1 GLU 362 H 0.19 0.64 0.34 -0.55 8.60 9.23 1snuB1 GLU 362 HA 0.09 0.17 0.70 -0.75 4.29 4.50 1snuB1 GLU 362 HB2 0.36 -0.05 0.17 -0.04 2.09 2.53 1snuB1 GLU 362 HB3 0.06 -0.03 0.17 -0.04 1.99 2.14 1snuB1 GLU 362 HG2 0.10 0.03 -0.23 -0.04 2.34 2.20 1snuB1 GLU 362 HG3 0.17 0.06 -0.54 -0.04 2.34 1.99 1snuB1 LEU 363 H 0.17 0.17 -0.20 -0.55 8.37 7.96 1snuB1 LEU 363 HA 0.20 0.33 1.01 -0.75 4.35 5.14 1snuB1 LEU 363 HB2 0.31 0.01 -0.12 -0.04 1.64 1.79 1snuB1 LEU 363 HB3 0.11 -0.03 -0.11 -0.04 1.64 1.56 1snuB1 LEU 363 HG 0.18 -0.07 -0.17 -0.04 1.64 1.54 1snuB1 LEU 363 HD13 0.13 0.01 -0.23 -0.04 0.93 0.80 1snuB1 LEU 363 HD23 0.16 0.03 -0.25 -0.04 0.89 0.79 1snuB1 THR 364 H 0.12 0.17 0.22 -0.55 8.28 8.24 1snuB1 THR 364 HA 0.17 0.21 0.88 -0.75 4.39 4.89 1snuB1 THR 364 HB 0.19 -0.11 0.16 -0.04 4.32 4.52 1snuB1 THR 364 HG23 0.11 0.03 -0.15 -0.04 1.22 1.17 1snuB1 PHE 365 H 0.35 0.22 0.02 -0.55 8.34 8.38 1snuB1 PHE 365 HA -0.02 0.06 0.64 -0.75 4.62 4.55 1snuB1 PHE 365 HB2 -0.08 0.01 0.13 -0.04 3.15 3.18 1snuB1 PHE 365 HB3 -0.17 0.03 -0.08 -0.04 3.06 2.80 1snuB1 PHE 365 HD2 -0.50 -0.03 -0.23 -0.04 7.28 6.48 1snuB1 PHE 365 HE2 -0.10 0.00 -0.19 -0.04 7.38 7.06 1snuB1 PHE 365 HZ -0.01 0.03 -0.20 -0.04 7.32 7.10 1snuB1 VAL 366 H -0.03 0.83 0.50 -0.55 8.24 8.98 1snuB1 VAL 366 HA 0.08 0.13 0.76 -0.75 4.13 4.35 1snuB1 VAL 366 HB -0.07 0.06 0.08 -0.04 2.12 2.15 1snuB1 VAL 366 HG13 0.04 -0.01 -0.14 -0.04 0.97 0.82 1snuB1 VAL 366 HG23 0.12 0.02 -0.17 -0.04 0.95 0.87 1snuB1 GLN 367 H 0.03 0.21 0.36 -0.55 8.47 8.52 1snuB1 GLN 367 HA 0.12 0.19 0.86 -0.75 4.36 4.78 1snuB1 GLN 367 HB2 0.04 0.11 -0.13 -0.04 2.15 2.12 1snuB1 GLN 367 HB3 -0.00 -0.07 0.03 -0.04 2.02 1.94 1snuB1 GLN 367 HG2 0.02 -0.01 -0.45 -0.04 2.40 1.92 1snuB1 GLN 367 HG3 0.04 -0.02 0.00 -0.04 2.39 2.38 1snuB1 GLN 367 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 1snuB1 GLN 367 HE22 0.03 0.11 -0.02 -0.04 7.69 7.77 1snuB1 GLU 368 H 0.11 0.19 0.16 -0.55 8.60 8.51 1snuB1 GLU 368 HA -0.49 0.13 0.75 -0.75 4.29 3.93 1snuB1 GLU 368 HB2 0.05 -0.01 0.14 -0.04 2.09 2.22 1snuB1 GLU 368 HB3 -0.00 0.00 0.20 -0.04 1.99 2.14 1snuB1 GLU 368 HG2 -0.10 -0.03 -0.17 -0.04 2.34 2.00 1snuB1 GLU 368 HG3 -0.39 0.11 0.17 -0.04 2.34 2.18 1snuB1 ILE 369 H -0.16 0.55 0.40 -0.55 8.25 8.50 1snuB1 ILE 369 HA 0.00 0.13 0.74 -0.75 4.18 4.29 1snuB1 ILE 369 HB -0.00 0.01 -0.11 -0.04 1.89 1.74 1snuB1 ILE 369 HG12 0.11 -0.01 -0.06 -0.04 1.49 1.50 1snuB1 ILE 369 HG13 0.03 0.03 -0.38 -0.04 1.21 0.86 1snuB1 ILE 369 HG23 0.06 -0.01 -0.17 -0.04 0.93 0.77 1snuB1 ILE 369 HD13 0.07 0.01 -0.11 -0.04 0.88 0.81 1snuB1 GLY 370 H -0.10 0.32 0.28 -0.55 8.43 8.38 1snuB1 GLY 370 HA2 -0.02 0.07 0.51 -0.51 4.01 4.07 1snuB1 GLY 370 HA3 -0.03 0.08 0.36 -0.51 4.01 3.91 1snuB1 SER 371 H -0.00 0.22 0.21 -0.55 8.46 8.34 1snuB1 SER 371 HA 0.01 0.24 0.87 -0.75 4.49 4.86 1snuB1 SER 371 HB2 0.02 -0.02 0.09 -0.04 3.95 4.00 1snuB1 SER 371 HB3 0.02 -0.00 0.15 -0.04 3.93 4.06 1snuB1 GLY 372 H 0.05 0.03 0.14 -0.55 8.43 8.10 1snuB1 GLY 372 HA2 0.06 -0.05 0.40 -0.51 4.01 3.90 1snuB1 GLY 372 HA3 0.05 0.30 1.04 -0.51 4.01 4.89 1snuB1 GLN 373 H 0.08 0.11 0.17 -0.55 8.47 8.27 1snuB1 GLN 373 HA 0.07 -0.04 0.33 -0.75 4.36 3.96 1snuB1 GLN 373 HB2 0.13 -0.01 0.05 -0.04 2.15 2.28 1snuB1 GLN 373 HB3 0.15 0.08 0.24 -0.04 2.02 2.45 1snuB1 GLN 373 HG2 0.05 -0.04 0.12 -0.04 2.40 2.49 1snuB1 GLN 373 HG3 0.06 0.03 0.07 -0.04 2.39 2.51 1snuB1 GLN 373 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 1snuB1 GLN 373 HE22 0.02 0.01 0.03 -0.04 7.69 7.72 1snuB1 PHE 374 H 0.18 -0.38 -0.12 -0.55 8.34 7.47 1snuB1 PHE 374 HA 0.02 -0.01 0.59 -0.75 4.62 4.48 1snuB1 PHE 374 HB2 0.02 0.17 -0.04 -0.04 3.15 3.27 1snuB1 PHE 374 HB3 0.04 -0.03 -0.03 -0.04 3.06 3.01 1snuB1 PHE 374 HD2 0.05 -0.02 -0.16 -0.04 7.28 7.11 1snuB1 PHE 374 HE2 0.03 -0.06 0.00 -0.04 7.38 7.32 1snuB1 PHE 374 HZ 0.02 -0.04 0.02 -0.04 7.32 7.28 1snuB1 GLY 375 H 0.13 -0.37 0.06 -0.55 8.43 7.70 1snuB1 GLY 375 HA2 0.06 0.09 0.42 -0.51 4.01 4.07 1snuB1 GLY 375 HA3 0.10 0.71 1.08 -0.51 4.01 5.39 1snuB1 LEU 376 H 0.11 0.20 0.24 -0.55 8.37 8.38 1snuB1 LEU 376 HA 0.02 0.20 1.05 -0.75 4.35 4.86 1snuB1 LEU 376 HB2 0.23 -0.06 0.05 -0.04 1.64 1.82 1snuB1 LEU 376 HB3 -0.11 0.07 0.20 -0.04 1.64 1.76 1snuB1 LEU 376 HG 0.07 -0.10 -0.17 -0.04 1.64 1.41 1snuB1 LEU 376 HD13 0.17 -0.01 -0.02 -0.04 0.93 1.03 1snuB1 LEU 376 HD23 0.01 -0.01 0.09 -0.04 0.89 0.94 1snuB1 VAL 377 H -0.12 0.59 0.44 -0.55 8.24 8.60 1snuB1 VAL 377 HA 0.08 0.39 1.10 -0.75 4.13 4.94 1snuB1 VAL 377 HB 0.02 0.04 -0.07 -0.04 2.12 2.08 1snuB1 VAL 377 HG13 -0.00 0.01 -0.21 -0.04 0.97 0.72 1snuB1 VAL 377 HG23 -0.03 -0.03 -0.19 -0.04 0.95 0.65 1snuB1 HIS 378 H 0.05 0.54 0.31 -0.55 8.41 8.77 1snuB1 HIS 378 HA -0.00 0.19 1.12 -0.75 4.63 5.18 1snuB1 HIS 378 HB2 -0.44 -0.05 -0.08 -0.04 3.26 2.66 1snuB1 HIS 378 HB3 -0.13 -0.02 -0.04 -0.04 3.20 2.97 1snuB1 HIS 378 HD2 0.26 0.04 -0.33 -0.04 6.97 6.88 1snuB1 HIS 378 HE1 0.12 0.01 -0.07 -0.04 7.75 7.77 1snuB1 LEU 379 H 0.01 0.47 0.45 -0.55 8.37 8.76 1snuB1 LEU 379 HA -0.20 0.25 0.88 -0.75 4.35 4.52 1snuB1 LEU 379 HB2 -0.10 0.05 0.23 -0.04 1.64 1.79 1snuB1 LEU 379 HB3 -0.20 -0.09 0.15 -0.04 1.64 1.46 1snuB1 LEU 379 HG -0.37 0.01 0.01 -0.04 1.64 1.26 1snuB1 LEU 379 HD13 -0.24 -0.00 -0.03 -0.04 0.93 0.62 1snuB1 LEU 379 HD23 -1.04 0.04 0.08 -0.04 0.89 -0.07 1snuB1 GLY 380 H -0.35 0.65 0.40 -0.55 8.43 8.58 1snuB1 GLY 380 HA2 -0.23 0.29 0.96 -0.51 4.01 4.52 1snuB1 GLY 380 HA3 -0.30 -0.08 0.33 -0.51 4.01 3.45 1snuB1 TYR 381 H 0.02 0.15 0.31 -0.55 8.29 8.22 1snuB1 TYR 381 HA -0.01 0.49 0.95 -0.75 4.56 5.23 1snuB1 TYR 381 HB2 -0.02 -0.06 0.04 -0.04 3.06 2.98 1snuB1 TYR 381 HB3 -0.03 -0.06 -0.21 -0.04 2.98 2.64 1snuB1 TYR 381 HD2 -0.04 -0.02 -0.47 -0.04 7.15 6.57 1snuB1 TYR 381 HE2 -0.07 -0.02 -0.11 -0.04 6.85 6.61 1snuB1 TRP 382 H 0.20 0.58 0.24 -0.55 7.97 8.45 1snuB1 TRP 382 HA -0.03 0.27 0.90 -0.75 4.62 5.00 1snuB1 TRP 382 HB2 -0.16 -0.01 -0.01 -0.04 3.23 3.00 1snuB1 TRP 382 HB3 -0.27 -0.02 0.12 -0.04 3.23 3.02 1snuB1 TRP 382 HD1 -0.02 0.11 0.01 -0.04 7.22 7.29 1snuB1 TRP 382 HE1 -0.00 -0.00 -0.00 -0.04 10.20 10.16 1snuB1 TRP 382 HE3 -0.50 -0.04 -0.07 -0.04 7.59 6.95 1snuB1 TRP 382 HZ2 0.02 -0.01 -0.01 -0.04 7.44 7.40 1snuB1 TRP 382 HZ3 0.12 0.02 -0.03 -0.04 7.13 7.20 1snuB1 TRP 382 HH2 0.06 0.03 -0.01 -0.04 7.19 7.23 1snuB1 LEU 383 H -0.12 0.77 0.32 -0.55 8.37 8.80 1snuB1 LEU 383 HA -0.26 0.07 0.33 -0.75 4.35 3.74 1snuB1 LEU 383 HB2 -0.73 0.07 -0.04 -0.04 1.64 0.89 1snuB1 LEU 383 HB3 -0.45 0.04 0.19 -0.04 1.64 1.38 1snuB1 LEU 383 HG -2.54 -0.06 -0.13 -0.04 1.64 -1.13 1snuB1 LEU 383 HD13 -1.05 0.01 -0.03 -0.04 0.93 -0.18 1snuB1 LEU 383 HD23 -0.30 0.01 0.06 -0.04 0.89 0.62 1snuB1 ASN 384 H -0.00 0.14 -0.82 -0.55 8.53 7.31 1snuB1 ASN 384 HA 0.00 -0.04 0.05 -0.75 4.76 4.02 1snuB1 ASN 384 HB2 -0.09 0.15 -0.34 -0.04 2.88 2.55 1snuB1 ASN 384 HB3 -0.10 0.01 0.11 -0.04 2.79 2.76 1snuB1 ASN 384 HD21 -0.01 0.01 -0.14 -0.04 7.03 6.85 1snuB1 ASN 384 HD22 -0.04 0.03 -0.21 -0.04 7.74 7.47 1snuB1 LYS 385 H -0.11 0.45 -0.64 -0.55 8.42 7.56 1snuB1 LYS 385 HA -0.10 0.16 0.88 -0.75 4.32 4.51 1snuB1 LYS 385 HB2 -0.14 0.01 0.01 -0.04 1.87 1.71 1snuB1 LYS 385 HB3 -0.24 0.04 0.04 -0.04 1.79 1.59 1snuB1 LYS 385 HG2 -0.14 -0.03 -0.04 -0.04 1.46 1.21 1snuB1 LYS 385 HG3 -0.08 -0.02 -0.26 -0.04 1.46 1.05 1snuB1 LYS 385 HD2 -0.04 -0.00 0.03 -0.04 1.69 1.64 1snuB1 LYS 385 HD3 -0.06 -0.00 0.01 -0.04 1.68 1.59 1snuB1 LYS 385 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1snuB1 LYS 385 HE3 0.02 -0.02 -0.09 -0.04 2.99 2.86 1snuB1 ASP 386 H -0.00 0.43 0.19 -0.55 8.40 8.47 1snuB1 ASP 386 HA 0.10 0.27 1.15 -0.75 4.63 5.40 1snuB1 ASP 386 HB2 -0.03 -0.07 0.09 -0.04 2.71 2.66 1snuB1 ASP 386 HB3 -0.04 0.07 -0.07 -0.04 2.70 2.63 1snuB1 LYS 387 H 0.17 0.18 0.19 -0.55 8.42 8.41 1snuB1 LYS 387 HA -0.33 0.18 0.65 -0.75 4.32 4.06 1snuB1 LYS 387 HB2 0.18 0.02 0.18 -0.04 1.87 2.21 1snuB1 LYS 387 HB3 0.12 -0.04 0.19 -0.04 1.79 2.01 1snuB1 LYS 387 HG2 -0.65 -0.00 -0.01 -0.04 1.46 0.76 1snuB1 LYS 387 HG3 -0.40 0.04 0.07 -0.04 1.46 1.13 1snuB1 LYS 387 HD2 0.07 0.02 0.02 -0.04 1.69 1.75 1snuB1 LYS 387 HD3 0.03 -0.02 0.00 -0.04 1.68 1.64 1snuB1 LYS 387 HE2 -0.83 -0.02 -0.05 -0.04 2.99 2.05 1snuB1 LYS 387 HE3 -0.24 0.00 -0.02 -0.04 2.99 2.69 1snuB1 VAL 388 H -0.28 0.60 0.36 -0.55 8.24 8.37 1snuB1 VAL 388 HA 0.20 0.16 0.80 -0.75 4.13 4.53 1snuB1 VAL 388 HB 0.06 0.08 -0.13 -0.04 2.12 2.09 1snuB1 VAL 388 HG13 -0.10 0.04 -0.46 -0.04 0.97 0.41 1snuB1 VAL 388 HG23 -0.07 -0.02 -0.40 -0.04 0.95 0.43 1snuB1 ALA 389 H 0.21 0.88 0.09 -0.55 8.40 9.03 1snuB1 ALA 389 HA 0.11 0.38 1.07 -0.75 4.34 5.15 1snuB1 ALA 389 HB3 0.17 -0.02 0.04 -0.04 1.41 1.56 1snuB1 ILE 390 H -0.08 0.25 0.03 -0.55 8.25 7.90 1snuB1 ILE 390 HA 0.05 0.23 0.64 -0.75 4.18 4.34 1snuB1 ILE 390 HB -0.45 -0.09 0.01 -0.04 1.89 1.33 1snuB1 ILE 390 HG12 -0.12 0.04 -0.21 -0.04 1.49 1.16 1snuB1 ILE 390 HG13 -0.14 -0.06 -0.23 -0.04 1.21 0.74 1snuB1 ILE 390 HG23 0.14 0.00 -0.35 -0.04 0.93 0.68 1snuB1 ILE 390 HD13 -0.70 -0.01 -0.25 -0.04 0.88 -0.12 1snuB1 LYS 391 H 0.19 0.81 0.42 -0.55 8.42 9.28 1snuB1 LYS 391 HA 0.16 0.29 1.15 -0.75 4.32 5.17 1snuB1 LYS 391 HB2 0.23 -0.02 0.02 -0.04 1.87 2.06 1snuB1 LYS 391 HB3 0.44 -0.04 0.26 -0.04 1.79 2.41 1snuB1 LYS 391 HG2 0.26 -0.05 -0.22 -0.04 1.46 1.40 1snuB1 LYS 391 HG3 0.16 0.14 -0.15 -0.04 1.46 1.57 1snuB1 LYS 391 HD2 0.16 -0.04 -0.06 -0.04 1.69 1.71 1snuB1 LYS 391 HD3 0.33 -0.05 -0.07 -0.04 1.68 1.85 1snuB1 LYS 391 HE2 0.21 0.04 -0.17 -0.04 2.99 3.03 1snuB1 LYS 391 HE3 0.09 0.03 -0.19 -0.04 2.99 2.89 1snuB1 THR 392 H 0.21 0.34 0.17 -0.55 8.28 8.45 1snuB1 THR 392 HA 0.06 0.24 0.82 -0.75 4.39 4.75 1snuB1 THR 392 HB 0.06 -0.05 -0.06 -0.04 4.32 4.23 1snuB1 THR 392 HG23 0.21 0.03 -0.18 -0.04 1.22 1.23 1snuB1 ILE 393 H -0.11 0.34 0.15 -0.55 8.25 8.08 1snuB1 ILE 393 HA -0.02 0.46 0.69 -0.75 4.18 4.55 1snuB1 ILE 393 HB -0.20 -0.10 0.26 -0.04 1.89 1.81 1snuB1 ILE 393 HG12 -0.60 0.34 0.05 -0.04 1.49 1.23 1snuB1 ILE 393 HG13 -0.83 -0.10 0.00 -0.04 1.21 0.25 1snuB1 ILE 393 HG23 -0.15 -0.01 0.08 -0.04 0.93 0.82 1snuB1 ILE 393 HD13 -0.19 0.01 -0.10 -0.04 0.88 0.57 1snuB1 ARG 394 H -0.10 0.34 0.19 -0.55 8.46 8.33 1snuB1 ARG 394 HA -0.04 0.04 0.29 -0.75 4.34 3.89 1snuB1 ARG 394 HB2 -0.02 0.24 0.16 -0.04 1.90 2.24 1snuB1 ARG 394 HB3 -0.08 -0.01 -0.37 -0.04 1.80 1.29 1snuB1 ARG 394 HG2 -0.06 0.03 -0.04 -0.04 1.67 1.56 1snuB1 ARG 394 HG3 -0.05 -0.24 0.06 -0.04 1.67 1.40 1snuB1 ARG 394 HD2 -0.02 0.04 0.09 -0.04 3.22 3.29 1snuB1 ARG 394 HD3 -0.01 0.05 0.02 -0.04 3.22 3.23 1snuB1 GLU 395 H -0.04 0.15 0.12 -0.55 8.60 8.28 1snuB1 GLU 395 HA -0.05 0.17 0.52 -0.75 4.29 4.17 1snuB1 GLU 395 HB2 -0.03 -0.03 0.11 -0.04 2.09 2.10 1snuB1 GLU 395 HB3 -0.03 0.06 0.05 -0.04 1.99 2.03 1snuB1 GLU 395 HG2 -0.04 0.04 0.02 -0.04 2.34 2.32 1snuB1 GLU 395 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.24 1snuB1 GLY 396 H -0.07 -0.13 -0.12 -0.55 8.43 7.57 1snuB1 GLY 396 HA2 -0.05 0.29 0.99 -0.51 4.01 4.72 1snuB1 GLY 396 HA3 -0.06 0.01 0.24 -0.51 4.01 3.70 1snuB1 ALA 397 H -0.12 -0.17 -0.06 -0.55 8.40 7.50 1snuB1 ALA 397 HA -0.30 0.07 0.29 -0.75 4.34 3.64 1snuB1 ALA 397 HB3 -0.34 0.01 -0.10 -0.04 1.41 0.94 1snuB1 MET 398 H -0.12 0.14 -0.41 -0.55 8.47 7.53 1snuB1 MET 398 HA -0.07 0.19 0.76 -0.75 4.52 4.65 1snuB1 MET 398 HB2 -0.03 -0.03 -0.16 -0.04 2.15 1.89 1snuB1 MET 398 HB3 0.08 -0.02 -0.07 -0.04 2.03 1.97 1snuB1 MET 398 HG2 0.06 -0.03 0.09 -0.04 2.63 2.71 1snuB1 MET 398 HG3 -0.13 0.13 -0.24 -0.04 2.56 2.28 1snuB1 MET 398 HE3 0.47 0.01 -0.08 -0.04 2.10 2.46 1snuB1 SER 399 H 0.03 0.12 0.15 -0.55 8.46 8.22 1snuB1 SER 399 HA -0.00 0.23 0.73 -0.75 4.49 4.70 1snuB1 SER 399 HB2 0.03 -0.36 0.06 -0.04 3.95 3.64 1snuB1 SER 399 HB3 0.01 0.11 0.14 -0.04 3.93 4.15 1snuB1 GLU 400 H 0.01 0.23 0.20 -0.55 8.60 8.49 1snuB1 GLU 400 HA 0.03 0.12 0.40 -0.75 4.29 4.08 1snuB1 GLU 400 HB2 0.01 -0.07 0.20 -0.04 2.09 2.20 1snuB1 GLU 400 HB3 0.02 0.07 0.03 -0.04 1.99 2.07 1snuB1 GLU 400 HG2 -0.01 0.01 0.14 -0.04 2.34 2.44 1snuB1 GLU 400 HG3 -0.00 0.04 0.09 -0.04 2.34 2.42 1snuB1 GLU 401 H 0.03 0.08 -0.11 -0.55 8.60 8.05 1snuB1 GLU 401 HA 0.05 0.15 0.45 -0.75 4.29 4.17 1snuB1 GLU 401 HB2 0.02 0.08 0.05 -0.04 2.09 2.20 1snuB1 GLU 401 HB3 0.02 -0.04 0.10 -0.04 1.99 2.03 1snuB1 GLU 401 HG2 0.03 -0.07 -0.20 -0.04 2.34 2.05 1snuB1 GLU 401 HG3 0.02 0.02 -0.39 -0.04 2.34 1.95 1snuB1 ASP 402 H 0.05 -0.04 -0.28 -0.55 8.40 7.59 1snuB1 ASP 402 HA 0.04 0.10 0.38 -0.75 4.63 4.39 1snuB1 ASP 402 HB2 0.04 -0.03 0.15 -0.04 2.71 2.84 1snuB1 ASP 402 HB3 0.07 -0.09 0.19 -0.04 2.70 2.83 1snuB1 PHE 403 H 0.21 0.60 -0.20 -0.55 8.34 8.40 1snuB1 PHE 403 HA 0.03 0.08 0.54 -0.75 4.62 4.52 1snuB1 PHE 403 HB2 0.01 0.00 0.02 -0.04 3.15 3.14 1snuB1 PHE 403 HB3 0.01 0.11 0.08 -0.04 3.06 3.22 1snuB1 PHE 403 HD2 0.03 0.03 -0.13 -0.04 7.28 7.16 1snuB1 PHE 403 HE2 0.03 0.05 -0.17 -0.04 7.38 7.25 1snuB1 PHE 403 HZ 0.01 -0.01 -0.24 -0.04 7.32 7.04 1snuB1 ILE 404 H 0.16 0.38 -0.11 -0.55 8.25 8.12 1snuB1 ILE 404 HA -0.01 0.01 0.35 -0.75 4.18 3.78 1snuB1 ILE 404 HB 0.05 0.04 0.16 -0.04 1.89 2.09 1snuB1 ILE 404 HG12 0.13 -0.05 0.04 -0.04 1.49 1.57 1snuB1 ILE 404 HG13 0.15 0.33 0.21 -0.04 1.21 1.86 1snuB1 ILE 404 HG23 0.01 -0.01 0.01 -0.04 0.93 0.90 1snuB1 ILE 404 HD13 0.05 -0.04 -0.05 -0.04 0.88 0.80 1snuB1 GLU 405 H -0.01 0.21 -0.72 -0.55 8.60 7.53 1snuB1 GLU 405 HA -0.03 0.13 0.70 -0.75 4.29 4.34 1snuB1 GLU 405 HB2 0.01 0.12 0.10 -0.04 2.09 2.27 1snuB1 GLU 405 HB3 -0.01 0.01 -0.04 -0.04 1.99 1.92 1snuB1 GLU 405 HG2 -0.01 -0.01 0.05 -0.04 2.34 2.34 1snuB1 GLU 405 HG3 -0.00 -0.00 -0.02 -0.04 2.34 2.27 1snuB1 GLU 406 H -0.12 0.34 -0.07 -0.55 8.60 8.21 1snuB1 GLU 406 HA -0.06 0.12 0.70 -0.75 4.29 4.29 1snuB1 GLU 406 HB2 -0.16 0.08 0.23 -0.04 2.09 2.20 1snuB1 GLU 406 HB3 -0.13 0.02 -0.03 -0.04 1.99 1.81 1snuB1 GLU 406 HG2 -0.03 -0.02 0.02 -0.04 2.34 2.27 1snuB1 GLU 406 HG3 -0.02 0.05 0.04 -0.04 2.34 2.36 1snuB1 ALA 407 H -0.41 0.62 0.10 -0.55 8.40 8.16 1snuB1 ALA 407 HA -0.26 0.05 0.35 -0.75 4.34 3.73 1snuB1 ALA 407 HB3 -0.46 0.02 -0.01 -0.04 1.41 0.92 1snuB1 GLU 408 H -0.13 0.07 -0.93 -0.55 8.60 7.06 1snuB1 GLU 408 HA -0.06 0.05 0.36 -0.75 4.29 3.89 1snuB1 GLU 408 HB2 -0.05 0.30 0.15 -0.04 2.09 2.46 1snuB1 GLU 408 HB3 -0.05 0.12 -0.02 -0.04 1.99 2.00 1snuB1 GLU 408 HG2 -0.02 -0.00 -0.23 -0.04 2.34 2.04 1snuB1 GLU 408 HG3 -0.02 -0.05 0.01 -0.04 2.34 2.23 1snuB1 VAL 409 H -0.05 0.27 -0.23 -0.55 8.24 7.69 1snuB1 VAL 409 HA 0.00 0.07 0.54 -0.75 4.13 3.99 1snuB1 VAL 409 HB -0.01 0.08 0.18 -0.04 2.12 2.34 1snuB1 VAL 409 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.89 1snuB1 VAL 409 HG23 -0.01 0.08 0.10 -0.04 0.95 1.08 1snuB1 MET 410 H -0.04 0.56 -0.14 -0.55 8.47 8.31 1snuB1 MET 410 HA 0.20 -0.02 0.37 -0.75 4.52 4.32 1snuB1 MET 410 HB2 -0.10 0.08 0.09 -0.04 2.15 2.18 1snuB1 MET 410 HB3 -0.08 0.05 -0.11 -0.04 2.03 1.84 1snuB1 MET 410 HG2 -0.17 0.02 -0.02 -0.04 2.63 2.42 1snuB1 MET 410 HG3 -0.19 -0.06 -0.04 -0.04 2.56 2.23 1snuB1 MET 410 HE3 -0.16 -0.02 -0.17 -0.04 2.10 1.72 1snuB1 MET 411 H -0.03 0.27 -0.55 -0.55 8.47 7.61 1snuB1 MET 411 HA -0.02 0.03 0.40 -0.75 4.52 4.18 1snuB1 MET 411 HB2 -0.03 0.18 0.07 -0.04 2.15 2.33 1snuB1 MET 411 HB3 -0.03 -0.06 0.00 -0.04 2.03 1.90 1snuB1 MET 411 HG2 -0.09 -0.09 -0.05 -0.04 2.63 2.36 1snuB1 MET 411 HG3 -0.09 0.52 0.09 -0.04 2.56 3.04 1snuB1 MET 411 HE3 -0.05 -0.01 -0.07 -0.04 2.10 1.93 1snuB1 LYS 412 H 0.02 0.13 -0.44 -0.55 8.42 7.58 1snuB1 LYS 412 HA 0.03 -0.02 0.41 -0.75 4.32 3.98 1snuB1 LYS 412 HB2 0.02 -0.03 0.18 -0.04 1.87 2.00 1snuB1 LYS 412 HB3 0.04 0.18 0.17 -0.04 1.79 2.15 1snuB1 LYS 412 HG2 0.01 -0.04 0.00 -0.04 1.46 1.39 1snuB1 LYS 412 HG3 0.03 -0.01 -0.10 -0.04 1.46 1.33 1snuB1 LYS 412 HD2 0.01 -0.00 0.05 -0.04 1.69 1.71 1snuB1 LYS 412 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 1snuB1 LYS 412 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 1snuB1 LYS 412 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1snuB1 LEU 413 H 0.11 0.24 -0.16 -0.55 8.37 8.02 1snuB1 LEU 413 HA 0.23 0.05 0.54 -0.75 4.35 4.42 1snuB1 LEU 413 HB2 0.22 0.05 -0.01 -0.04 1.64 1.87 1snuB1 LEU 413 HB3 0.30 -0.10 -0.01 -0.04 1.64 1.78 1snuB1 LEU 413 HG 0.09 0.11 0.02 -0.04 1.64 1.82 1snuB1 LEU 413 HD13 0.06 -0.03 -0.08 -0.04 0.93 0.83 1snuB1 LEU 413 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.76 1snuB1 SER 414 H 0.21 0.14 0.08 -0.55 8.46 8.35 1snuB1 SER 414 HA -0.02 0.07 0.52 -0.75 4.49 4.30 1snuB1 SER 414 HB2 -0.05 -0.09 -0.09 -0.04 3.95 3.68 1snuB1 SER 414 HB3 -0.01 0.11 0.06 -0.04 3.93 4.05 1snuB1 HIS 415 H -0.12 0.41 0.17 -0.55 8.41 8.32 1snuB1 HIS 415 HA -0.36 0.15 0.56 -0.75 4.63 4.23 1snuB1 HIS 415 HB2 -1.57 0.16 -0.18 -0.04 3.26 1.63 1snuB1 HIS 415 HB3 -0.50 -0.07 -0.07 -0.04 3.20 2.53 1snuB1 HIS 415 HD2 -0.21 0.04 0.08 -0.04 6.97 6.84 1snuB1 HIS 415 HE1 -0.07 0.01 -0.11 -0.04 7.75 7.54 1snuB1 PRO 416 HA -0.11 0.11 0.46 -0.51 4.44 4.39 1snuB1 PRO 416 HB2 -0.16 0.05 -0.01 -0.04 2.28 2.13 1snuB1 PRO 416 HB3 -0.15 0.03 0.11 -0.04 2.02 1.98 1snuB1 PRO 416 HG2 -0.63 0.03 0.08 -0.04 2.03 1.47 1snuB1 PRO 416 HG3 -0.29 0.06 0.07 -0.04 2.03 1.83 1snuB1 PRO 416 HD2 -0.97 0.13 0.24 -0.04 3.68 3.03 1snuB1 PRO 416 HD3 -0.33 0.15 0.07 -0.04 3.65 3.51 1snuB1 LYS 417 H 0.51 0.04 -0.49 -0.55 8.42 7.92 1snuB1 LYS 417 HA 0.04 0.31 0.95 -0.75 4.32 4.85 1snuB1 LYS 417 HB2 0.08 -0.08 0.02 -0.04 1.87 1.86 1snuB1 LYS 417 HB3 0.03 0.04 0.20 -0.04 1.79 2.01 1snuB1 LYS 417 HG2 0.18 -0.09 -0.12 -0.04 1.46 1.38 1snuB1 LYS 417 HG3 0.08 0.03 0.10 -0.04 1.46 1.64 1snuB1 LYS 417 HD2 0.03 -0.01 0.07 -0.04 1.69 1.73 1snuB1 LYS 417 HD3 0.02 0.17 -0.07 -0.04 1.68 1.75 1snuB1 LYS 417 HE2 0.00 0.01 -0.07 -0.04 2.99 2.89 1snuB1 LYS 417 HE3 -0.01 -0.07 -0.20 -0.04 2.99 2.66 1snuB1 LEU 418 H 0.03 0.62 -0.23 -0.55 8.37 8.25 1snuB1 LEU 418 HA 0.09 0.16 1.01 -0.75 4.35 4.86 1snuB1 LEU 418 HB2 0.01 -0.04 0.10 -0.04 1.64 1.67 1snuB1 LEU 418 HB3 0.14 0.10 -0.03 -0.04 1.64 1.82 1snuB1 LEU 418 HG -0.15 -0.14 -0.21 -0.04 1.64 1.10 1snuB1 LEU 418 HD13 -0.25 -0.01 -0.15 -0.04 0.93 0.48 1snuB1 LEU 418 HD23 -0.25 0.06 -0.07 -0.04 0.89 0.59 1snuB1 VAL 419 H 0.17 0.47 0.05 -0.55 8.24 8.38 1snuB1 VAL 419 HA 0.04 -0.05 0.32 -0.75 4.13 3.69 1snuB1 VAL 419 HB 0.02 -0.01 0.11 -0.04 2.12 2.20 1snuB1 VAL 419 HG13 -0.02 -0.00 -0.17 -0.04 0.97 0.74 1snuB1 VAL 419 HG23 -0.04 -0.02 -0.20 -0.04 0.95 0.65 1snuB1 GLN 420 H 0.04 0.01 0.17 -0.55 8.47 8.14 1snuB1 GLN 420 HA 0.05 0.27 0.82 -0.75 4.36 4.75 1snuB1 GLN 420 HB2 -0.07 -0.12 0.13 -0.04 2.15 2.05 1snuB1 GLN 420 HB3 -0.14 0.09 0.04 -0.04 2.02 1.96 1snuB1 GLN 420 HG2 -0.03 0.07 0.04 -0.04 2.40 2.44 1snuB1 GLN 420 HG3 -0.01 0.14 0.00 -0.04 2.39 2.48 1snuB1 GLN 420 HE21 -0.06 -0.04 -0.02 -0.04 6.97 6.81 1snuB1 GLN 420 HE22 -0.06 0.06 0.00 -0.04 7.69 7.65 1snuB1 LEU 421 H -0.08 0.27 0.19 -0.55 8.37 8.21 1snuB1 LEU 421 HA -0.23 0.08 0.89 -0.75 4.35 4.33 1snuB1 LEU 421 HB2 -0.18 0.04 -0.04 -0.04 1.64 1.42 1snuB1 LEU 421 HB3 -0.17 0.06 -0.01 -0.04 1.64 1.48 1snuB1 LEU 421 HG -0.33 -0.03 -0.06 -0.04 1.64 1.18 1snuB1 LEU 421 HD13 -1.01 -0.02 -0.18 -0.04 0.93 -0.33 1snuB1 LEU 421 HD23 -0.21 -0.00 -0.15 -0.04 0.89 0.48 1snuB1 TYR 422 H -0.11 1.10 0.48 -0.55 8.29 9.21 1snuB1 TYR 422 HA -0.18 0.13 0.78 -0.75 4.56 4.53 1snuB1 TYR 422 HB2 -0.30 0.06 0.01 -0.04 3.06 2.79 1snuB1 TYR 422 HB3 -0.72 -0.05 -0.10 -0.04 2.98 2.06 1snuB1 TYR 422 HD2 -0.02 0.01 -0.26 -0.04 7.15 6.84 1snuB1 TYR 422 HE2 0.19 -0.02 -0.05 -0.04 6.85 6.92 1snuB1 GLY 423 H -0.23 0.31 0.31 -0.55 8.43 8.27 1snuB1 GLY 423 HA2 -0.18 0.13 0.30 -0.51 4.01 3.75 1snuB1 GLY 423 HA3 -0.28 0.05 0.34 -0.51 4.01 3.60 1snuB1 VAL 424 H -0.11 0.33 0.10 -0.55 8.24 8.02 1snuB1 VAL 424 HA -0.05 0.10 0.98 -0.75 4.13 4.40 1snuB1 VAL 424 HB 0.06 0.00 0.00 -0.04 2.12 2.15 1snuB1 VAL 424 HG13 -0.12 -0.03 -0.21 -0.04 0.97 0.57 1snuB1 VAL 424 HG23 -0.03 0.00 -0.06 -0.04 0.95 0.83 1snuB1 CYS 425 H 0.06 0.80 0.33 -0.55 8.50 9.14 1snuB1 CYS 425 HA 0.01 0.44 1.10 -0.75 4.58 5.38 1snuB1 CYS 425 HB2 0.04 -0.07 0.16 -0.04 2.97 3.05 1snuB1 CYS 425 HB3 0.02 -0.03 0.04 -0.04 2.97 2.96 1snuB1 LEU 426 H 0.03 0.35 0.14 -0.55 8.37 8.34 1snuB1 LEU 426 HA 0.02 0.15 0.96 -0.75 4.35 4.73 1snuB1 LEU 426 HB2 0.03 0.08 0.02 -0.04 1.64 1.73 1snuB1 LEU 426 HB3 0.05 -0.03 0.15 -0.04 1.64 1.77 1snuB1 LEU 426 HG 0.06 0.07 -0.21 -0.04 1.64 1.51 1snuB1 LEU 426 HD13 0.05 0.01 -0.03 -0.04 0.93 0.92 1snuB1 LEU 426 HD23 0.20 0.03 -0.23 -0.04 0.89 0.85 1snuB1 GLU 427 H 0.01 0.14 0.03 -0.55 8.60 8.24 1snuB1 GLU 427 HA 0.01 0.07 0.36 -0.75 4.29 3.97 1snuB1 GLU 427 HB2 0.01 -0.00 0.13 -0.04 2.09 2.19 1snuB1 GLU 427 HB3 0.02 0.02 0.12 -0.04 1.99 2.11 1snuB1 GLU 427 HG2 0.02 -0.04 -0.03 -0.04 2.34 2.24 1snuB1 GLU 427 HG3 0.00 0.21 -0.54 -0.04 2.34 1.97 1snuB1 GLN 428 H -0.01 -0.11 -1.22 -0.55 8.47 6.59 1snuB1 GLN 428 HA -0.03 0.06 0.17 -0.75 4.36 3.81 1snuB1 GLN 428 HB2 -0.01 0.32 0.46 -0.04 2.15 2.88 1snuB1 GLN 428 HB3 -0.02 -0.22 0.17 -0.04 2.02 1.91 1snuB1 GLN 428 HG2 -0.01 -0.08 -0.00 -0.04 2.40 2.26 1snuB1 GLN 428 HG3 -0.01 0.15 -0.30 -0.04 2.39 2.19 1snuB1 GLN 428 HE21 -0.01 -0.05 0.01 -0.04 6.97 6.88 1snuB1 GLN 428 HE22 -0.01 -0.05 0.03 -0.04 7.69 7.61 1snuB1 ALA 429 H -0.04 0.06 0.11 -0.55 8.40 7.98 1snuB1 ALA 429 HA -0.05 -0.00 0.25 -0.75 4.34 3.79 1snuB1 ALA 429 HB3 -0.05 0.08 0.15 -0.04 1.41 1.54 1snuB1 PRO 430 HA -0.08 -0.04 0.40 -0.51 4.44 4.21 1snuB1 PRO 430 HB2 -0.03 0.03 0.04 -0.04 2.28 2.28 1snuB1 PRO 430 HB3 -0.03 -0.04 -0.01 -0.04 2.02 1.89 1snuB1 PRO 430 HG2 -0.08 0.04 0.00 -0.04 2.03 1.95 1snuB1 PRO 430 HG3 -0.05 -0.00 -0.01 -0.04 2.03 1.92 1snuB1 PRO 430 HD2 -0.10 0.13 0.09 -0.04 3.68 3.77 1snuB1 PRO 430 HD3 -0.07 0.06 0.12 -0.04 3.65 3.72 1snuB1 ILE 431 H -0.14 0.04 0.27 -0.55 8.25 7.86 1snuB1 ILE 431 HA -0.08 0.22 0.50 -0.75 4.18 4.06 1snuB1 ILE 431 HB -0.28 -0.11 0.22 -0.04 1.89 1.69 1snuB1 ILE 431 HG12 -0.05 0.06 0.23 -0.04 1.49 1.69 1snuB1 ILE 431 HG13 -0.08 -0.03 0.12 -0.04 1.21 1.18 1snuB1 ILE 431 HG23 -0.73 -0.01 -0.12 -0.04 0.93 0.03 1snuB1 ILE 431 HD13 0.01 -0.01 0.09 -0.04 0.88 0.94 1snuB1 CYS 432 H -0.01 0.42 0.38 -0.55 8.50 8.75 1snuB1 CYS 432 HA -0.01 0.28 0.86 -0.75 4.58 4.95 1snuB1 CYS 432 HB2 0.13 -0.04 -0.31 -0.04 2.97 2.72 1snuB1 CYS 432 HB3 0.08 0.10 -0.38 -0.04 2.97 2.73 1snuB1 LEU 433 H 0.17 0.61 0.32 -0.55 8.37 8.92 1snuB1 LEU 433 HA -0.04 0.16 1.05 -0.75 4.35 4.77 1snuB1 LEU 433 HB2 0.27 0.08 0.16 -0.04 1.64 2.11 1snuB1 LEU 433 HB3 -0.33 -0.01 -0.02 -0.04 1.64 1.24 1snuB1 LEU 433 HG -0.39 0.04 -0.01 -0.04 1.64 1.24 1snuB1 LEU 433 HD13 0.08 -0.01 -0.07 -0.04 0.93 0.89 1snuB1 LEU 433 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.72 1snuB1 VAL 434 H -0.26 0.83 0.33 -0.55 8.24 8.59 1snuB1 VAL 434 HA -0.04 0.17 0.99 -0.75 4.13 4.49 1snuB1 VAL 434 HB -0.23 -0.08 0.12 -0.04 2.12 1.89 1snuB1 VAL 434 HG13 -0.11 -0.01 -0.27 -0.04 0.97 0.53 1snuB1 VAL 434 HG23 -0.11 0.00 -0.36 -0.04 0.95 0.45 1snuB1 PHE 435 H 0.25 0.50 0.16 -0.55 8.34 8.71 1snuB1 PHE 435 HA 0.02 0.14 1.09 -0.75 4.62 5.12 1snuB1 PHE 435 HB2 0.01 -0.00 0.10 -0.04 3.15 3.21 1snuB1 PHE 435 HB3 -0.02 0.11 0.10 -0.04 3.06 3.20 1snuB1 PHE 435 HD2 -0.05 0.23 -0.11 -0.04 7.28 7.30 1snuB1 PHE 435 HE2 -0.14 0.02 -0.08 -0.04 7.38 7.15 1snuB1 PHE 435 HZ -0.15 0.01 -0.08 -0.04 7.32 7.06 1snuB1 GLU 436 H 0.17 0.66 0.22 -0.55 8.60 9.11 1snuB1 GLU 436 HA 0.52 0.06 0.40 -0.75 4.29 4.52 1snuB1 GLU 436 HB2 0.15 0.03 0.05 -0.04 2.09 2.28 1snuB1 GLU 436 HB3 -0.01 0.03 0.06 -0.04 1.99 2.02 1snuB1 GLU 436 HG2 0.08 0.25 0.21 -0.04 2.34 2.83 1snuB1 GLU 436 HG3 0.07 -0.05 -0.19 -0.04 2.34 2.13 1snuB1 PHE 437 H 0.30 0.32 0.22 -0.55 8.34 8.63 1snuB1 PHE 437 HA 0.03 0.15 0.75 -0.75 4.62 4.80 1snuB1 PHE 437 HB2 -0.01 -0.03 -0.51 -0.04 3.15 2.56 1snuB1 PHE 437 HB3 0.02 0.00 -0.02 -0.04 3.06 3.02 1snuB1 PHE 437 HD2 -0.03 -0.01 -0.28 -0.04 7.28 6.92 1snuB1 PHE 437 HE2 -0.04 -0.00 -0.14 -0.04 7.38 7.15 1snuB1 PHE 437 HZ -0.03 0.01 -0.11 -0.04 7.32 7.16 1snuB1 MET 438 H -0.70 0.21 0.03 -0.55 8.47 7.47 1snuB1 MET 438 HA -0.20 0.07 0.66 -0.75 4.52 4.30 1snuB1 MET 438 HB2 -0.35 -0.04 0.14 -0.04 2.15 1.85 1snuB1 MET 438 HB3 -0.20 0.16 -0.23 -0.04 2.03 1.72 1snuB1 MET 438 HG2 -0.17 0.06 -0.18 -0.04 2.63 2.29 1snuB1 MET 438 HG3 -0.14 0.00 -0.16 -0.04 2.56 2.22 1snuB1 MET 438 HE3 -0.06 0.01 -0.36 -0.04 2.10 1.64 1snuB1 GLU 439 H -0.12 0.23 0.06 -0.55 8.60 8.22 1snuB1 GLU 439 HA 0.17 0.04 0.21 -0.75 4.29 3.96 1snuB1 GLU 439 HB2 0.07 0.02 0.10 -0.04 2.09 2.24 1snuB1 GLU 439 HB3 -0.20 -0.02 0.02 -0.04 1.99 1.75 1snuB1 GLU 439 HG2 -0.07 -0.01 0.05 -0.04 2.34 2.27 1snuB1 GLU 439 HG3 -0.16 0.04 0.17 -0.04 2.34 2.35 1snuB1 HIS 440 H -0.18 0.38 -0.48 -0.55 8.41 7.58 1snuB1 HIS 440 HA -0.02 0.11 0.71 -0.75 4.63 4.68 1snuB1 HIS 440 HB2 -0.24 0.22 -0.40 -0.04 3.26 2.80 1snuB1 HIS 440 HB3 -0.43 -0.05 0.04 -0.04 3.20 2.71 1snuB1 HIS 440 HD2 -0.11 0.14 -0.11 -0.04 6.97 6.84 1snuB1 HIS 440 HE1 0.08 -0.04 0.02 -0.04 7.75 7.76 1snuB1 GLY 441 H -0.16 0.31 0.24 -0.55 8.43 8.27 1snuB1 GLY 441 HA2 -0.09 0.00 0.39 -0.51 4.01 3.80 1snuB1 GLY 441 HA3 0.02 0.06 0.41 -0.51 4.01 3.99 1snuB1 CYS 442 H -0.00 0.07 0.20 -0.55 8.50 8.22 1snuB1 CYS 442 HA -0.04 0.31 0.78 -0.75 4.58 4.87 1snuB1 CYS 442 HB2 -0.02 0.09 0.21 -0.04 2.97 3.21 1snuB1 CYS 442 HB3 -0.03 0.07 0.17 -0.04 2.97 3.14 1snuB1 LEU 443 H -0.00 0.70 0.24 -0.55 8.37 8.76 1snuB1 LEU 443 HA 0.11 0.12 0.32 -0.75 4.35 4.14 1snuB1 LEU 443 HB2 -0.00 0.01 -0.05 -0.04 1.64 1.56 1snuB1 LEU 443 HB3 0.01 0.01 0.13 -0.04 1.64 1.75 1snuB1 LEU 443 HG -0.02 -0.03 -0.16 -0.04 1.64 1.40 1snuB1 LEU 443 HD13 0.03 0.01 -0.05 -0.04 0.93 0.88 1snuB1 LEU 443 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1snuB1 SER 444 H 0.02 0.23 -0.35 -0.55 8.46 7.82 1snuB1 SER 444 HA 0.05 0.06 0.26 -0.75 4.49 4.12 1snuB1 SER 444 HB2 0.01 0.02 -0.17 -0.04 3.95 3.77 1snuB1 SER 444 HB3 0.03 0.02 0.02 -0.04 3.93 3.96 1snuB1 ASP 445 H 0.05 0.07 -0.13 -0.55 8.40 7.85 1snuB1 ASP 445 HA 0.06 0.05 0.40 -0.75 4.63 4.39 1snuB1 ASP 445 HB2 0.07 0.02 0.08 -0.04 2.71 2.84 1snuB1 ASP 445 HB3 0.07 0.04 0.04 -0.04 2.70 2.81 1snuB1 TYR 446 H 0.17 0.25 -0.56 -0.55 8.29 7.60 1snuB1 TYR 446 HA 0.04 0.04 0.45 -0.75 4.56 4.33 1snuB1 TYR 446 HB2 0.02 0.19 -0.00 -0.04 3.06 3.23 1snuB1 TYR 446 HB3 -0.00 -0.07 0.05 -0.04 2.98 2.92 1snuB1 TYR 446 HD2 -0.01 -0.00 -0.07 -0.04 7.15 7.03 1snuB1 TYR 446 HE2 -0.09 -0.05 -0.05 -0.04 6.85 6.62 1snuB1 LEU 447 H 0.04 0.34 -0.25 -0.55 8.37 7.97 1snuB1 LEU 447 HA -0.08 0.04 0.46 -0.75 4.35 4.01 1snuB1 LEU 447 HB2 -0.03 0.10 0.08 -0.04 1.64 1.74 1snuB1 LEU 447 HB3 -0.11 -0.08 -0.63 -0.04 1.64 0.78 1snuB1 LEU 447 HG -0.13 -0.00 -0.03 -0.04 1.64 1.43 1snuB1 LEU 447 HD13 -0.12 -0.02 -0.06 -0.04 0.93 0.69 1snuB1 LEU 447 HD23 -0.64 -0.03 0.03 -0.04 0.89 0.20 1snuB1 ARG 448 H 0.02 0.14 -0.10 -0.55 8.46 7.97 1snuB1 ARG 448 HA 0.01 0.14 0.44 -0.75 4.34 4.18 1snuB1 ARG 448 HB2 0.03 -0.01 0.17 -0.04 1.90 2.05 1snuB1 ARG 448 HB3 0.03 -0.10 -0.00 -0.04 1.80 1.68 1snuB1 ARG 448 HG2 0.05 -0.14 0.06 -0.04 1.67 1.60 1snuB1 ARG 448 HG3 0.04 0.19 0.15 -0.04 1.67 2.01 1snuB1 ARG 448 HD2 0.06 0.07 0.10 -0.04 3.22 3.42 1snuB1 ARG 448 HD3 0.05 0.24 0.11 -0.04 3.22 3.58 1snuB1 THR 449 H 0.00 0.24 -0.05 -0.55 8.28 7.92 1snuB1 THR 449 HA -0.02 -0.05 0.51 -0.75 4.39 4.07 1snuB1 THR 449 HB -0.01 -0.08 0.10 -0.04 4.32 4.29 1snuB1 THR 449 HG23 0.03 0.08 0.12 -0.04 1.22 1.40 1snuB1 GLN 450 H -0.08 0.02 0.15 -0.55 8.47 8.02 1snuB1 GLN 450 HA -0.20 -0.07 0.34 -0.75 4.36 3.67 1snuB1 GLN 450 HB2 -0.30 0.43 -0.26 -0.04 2.15 1.98 1snuB1 GLN 450 HB3 -0.44 -0.05 0.18 -0.04 2.02 1.67 1snuB1 GLN 450 HG2 -0.50 -0.05 0.03 -0.04 2.40 1.83 1snuB1 GLN 450 HG3 -0.31 -0.07 0.07 -0.04 2.39 2.04 1snuB1 GLN 450 HE21 -0.03 -0.03 -0.03 -0.04 6.97 6.84 1snuB1 GLN 450 HE22 -0.11 -0.03 -0.00 -0.04 7.69 7.51 1snuB1 ARG 451 H -0.03 0.13 -0.22 -0.55 8.46 7.79 1snuB1 ARG 451 HA 0.14 0.15 0.40 -0.75 4.34 4.27 1snuB1 ARG 451 HB2 0.00 0.24 0.22 -0.04 1.90 2.33 1snuB1 ARG 451 HB3 -0.00 -0.13 0.02 -0.04 1.80 1.64 1snuB1 ARG 451 HG2 0.03 -0.26 0.17 -0.04 1.67 1.57 1snuB1 ARG 451 HG3 0.03 0.36 0.19 -0.04 1.67 2.20 1snuB1 ARG 451 HD2 0.01 -0.03 0.09 -0.04 3.22 3.24 1snuB1 ARG 451 HD3 0.01 -0.14 0.05 -0.04 3.22 3.10 1snuB1 GLY 452 H 0.05 0.15 0.17 -0.55 8.43 8.25 1snuB1 GLY 452 HA2 0.01 -0.02 0.39 -0.51 4.01 3.88 1snuB1 GLY 452 HA3 -0.02 0.01 0.32 -0.51 4.01 3.81 1snuB1 LEU 453 H -0.21 0.32 -0.79 -0.55 8.37 7.15 1snuB1 LEU 453 HA -0.16 0.12 0.91 -0.75 4.35 4.47 1snuB1 LEU 453 HB2 -0.51 0.41 0.10 -0.04 1.64 1.60 1snuB1 LEU 453 HB3 -0.38 -0.13 0.20 -0.04 1.64 1.29 1snuB1 LEU 453 HG -0.16 0.12 -0.10 -0.04 1.64 1.45 1snuB1 LEU 453 HD13 -0.18 -0.04 0.04 -0.04 0.93 0.71 1snuB1 LEU 453 HD23 -0.11 0.00 0.02 -0.04 0.89 0.76 1snuB1 PHE 454 H 0.03 0.04 -0.14 -0.55 8.34 7.72 1snuB1 PHE 454 HA -0.05 0.24 1.03 -0.75 4.62 5.08 1snuB1 PHE 454 HB2 -0.08 -0.03 -0.01 -0.04 3.15 2.99 1snuB1 PHE 454 HB3 -0.08 -0.08 -0.02 -0.04 3.06 2.83 1snuB1 PHE 454 HD2 -0.09 -0.12 -0.02 -0.04 7.28 7.02 1snuB1 PHE 454 HE2 -0.12 0.10 -0.12 -0.04 7.38 7.21 1snuB1 PHE 454 HZ -0.55 0.18 -0.06 -0.04 7.32 6.85 1snuB1 ALA 455 H 0.14 0.20 0.17 -0.55 8.40 8.36 1snuB1 ALA 455 HA 0.06 0.20 0.79 -0.75 4.34 4.64 1snuB1 ALA 455 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 1snuB1 ALA 456 H 0.07 0.26 0.16 -0.55 8.40 8.35 1snuB1 ALA 456 HA 0.12 0.09 0.45 -0.75 4.34 4.25 1snuB1 ALA 456 HB3 0.15 0.04 0.16 -0.04 1.41 1.72 1snuB1 GLU 457 H 0.06 0.08 -0.37 -0.55 8.60 7.83 1snuB1 GLU 457 HA 0.06 0.11 0.36 -0.75 4.29 4.07 1snuB1 GLU 457 HB2 0.04 0.00 -0.02 -0.04 2.09 2.07 1snuB1 GLU 457 HB3 0.04 0.08 0.16 -0.04 1.99 2.22 1snuB1 GLU 457 HG2 0.04 0.04 0.03 -0.04 2.34 2.41 1snuB1 GLU 457 HG3 0.04 -0.09 0.03 -0.04 2.34 2.28 1snuB1 THR 458 H 0.03 0.46 -0.62 -0.55 8.28 7.60 1snuB1 THR 458 HA 0.03 0.20 0.97 -0.75 4.39 4.84 1snuB1 THR 458 HB 0.11 0.03 0.20 -0.04 4.32 4.63 1snuB1 THR 458 HG23 0.14 0.02 -0.06 -0.04 1.22 1.28 1snuB1 LEU 459 H -0.11 0.26 0.15 -0.55 8.37 8.13 1snuB1 LEU 459 HA -0.40 0.09 0.40 -0.75 4.35 3.69 1snuB1 LEU 459 HB2 -0.79 0.05 0.11 -0.04 1.64 0.97 1snuB1 LEU 459 HB3 -1.04 0.02 -0.06 -0.04 1.64 0.52 1snuB1 LEU 459 HG -0.19 -0.06 -0.04 -0.04 1.64 1.30 1snuB1 LEU 459 HD13 -0.15 -0.00 -0.06 -0.04 0.93 0.68 1snuB1 LEU 459 HD23 -0.73 0.08 -0.00 -0.04 0.89 0.20 1snuB1 LEU 460 H -0.06 0.49 -0.17 -0.55 8.37 8.08 1snuB1 LEU 460 HA 0.09 0.04 0.50 -0.75 4.35 4.22 1snuB1 LEU 460 HB2 0.35 -0.02 0.09 -0.04 1.64 2.02 1snuB1 LEU 460 HB3 0.11 0.02 0.03 -0.04 1.64 1.76 1snuB1 LEU 460 HG 0.10 -0.03 -0.12 -0.04 1.64 1.55 1snuB1 LEU 460 HD13 0.20 -0.03 0.10 -0.04 0.93 1.15 1snuB1 LEU 460 HD23 0.09 0.18 0.11 -0.04 0.89 1.23 1snuB1 GLY 461 H -0.01 0.19 -0.39 -0.55 8.43 7.67 1snuB1 GLY 461 HA2 0.03 0.05 0.44 -0.51 4.01 4.03 1snuB1 GLY 461 HA3 0.02 0.11 0.32 -0.51 4.01 3.94 1snuB1 MET 462 H -0.06 0.46 -0.32 -0.55 8.47 8.00 1snuB1 MET 462 HA -0.01 0.03 0.39 -0.75 4.52 4.18 1snuB1 MET 462 HB2 -0.16 0.26 0.17 -0.04 2.15 2.38 1snuB1 MET 462 HB3 -0.08 -0.09 -0.03 -0.04 2.03 1.79 1snuB1 MET 462 HG2 -0.03 0.03 -0.00 -0.04 2.63 2.58 1snuB1 MET 462 HG3 -0.07 0.18 0.03 -0.04 2.56 2.67 1snuB1 MET 462 HE3 -0.40 -0.01 -0.19 -0.04 2.10 1.46 1snuB1 CYS 463 H -0.03 0.40 -0.15 -0.55 8.50 8.17 1snuB1 CYS 463 HA 0.08 -0.00 0.42 -0.75 4.58 4.32 1snuB1 CYS 463 HB2 0.13 0.14 0.19 -0.04 2.97 3.39 1snuB1 CYS 463 HB3 0.21 -0.04 0.01 -0.04 2.97 3.10 1snuB1 LEU 464 H 0.09 0.56 -0.21 -0.55 8.37 8.27 1snuB1 LEU 464 HA 0.12 -0.03 0.32 -0.75 4.35 4.00 1snuB1 LEU 464 HB2 0.06 0.17 0.16 -0.04 1.64 1.99 1snuB1 LEU 464 HB3 0.05 -0.04 -0.07 -0.04 1.64 1.54 1snuB1 LEU 464 HG 0.09 -0.01 -0.04 -0.04 1.64 1.64 1snuB1 LEU 464 HD13 0.05 0.03 -0.13 -0.04 0.93 0.84 1snuB1 LEU 464 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.80 1snuB1 ASP 465 H 0.05 0.49 -0.26 -0.55 8.40 8.13 1snuB1 ASP 465 HA 0.04 0.02 0.47 -0.75 4.63 4.40 1snuB1 ASP 465 HB2 0.03 0.08 0.19 -0.04 2.71 2.96 1snuB1 ASP 465 HB3 0.02 0.20 0.06 -0.04 2.70 2.95 1snuB1 VAL 466 H 0.09 0.54 -0.09 -0.55 8.24 8.23 1snuB1 VAL 466 HA 0.02 0.00 0.41 -0.75 4.13 3.81 1snuB1 VAL 466 HB 0.30 0.21 0.20 -0.04 2.12 2.79 1snuB1 VAL 466 HG13 0.28 -0.03 -0.15 -0.04 0.97 1.03 1snuB1 VAL 466 HG23 0.06 0.01 -0.05 -0.04 0.95 0.93 1snuB1 CYS 467 H 0.16 0.82 -0.09 -0.55 8.50 8.85 1snuB1 CYS 467 HA -0.40 -0.08 0.31 -0.75 4.58 3.66 1snuB1 CYS 467 HB2 0.10 0.15 0.01 -0.04 2.97 3.19 1snuB1 CYS 467 HB3 0.00 0.12 -0.01 -0.04 2.97 3.04 1snuB1 GLU 468 H -0.02 0.64 -0.30 -0.55 8.60 8.37 1snuB1 GLU 468 HA -0.05 -0.03 0.46 -0.75 4.29 3.92 1snuB1 GLU 468 HB2 0.04 0.16 0.26 -0.04 2.09 2.50 1snuB1 GLU 468 HB3 0.13 -0.10 -0.01 -0.04 1.99 1.97 1snuB1 GLU 468 HG2 0.06 -0.08 0.04 -0.04 2.34 2.32 1snuB1 GLU 468 HG3 0.03 0.05 0.04 -0.04 2.34 2.42 1snuB1 GLY 469 H -0.12 0.60 -0.18 -0.55 8.43 8.18 1snuB1 GLY 469 HA2 -0.39 -0.04 0.41 -0.51 4.01 3.47 1snuB1 GLY 469 HA3 -0.17 0.12 0.33 -0.51 4.01 3.78 1snuB1 MET 470 H -0.35 0.83 0.08 -0.55 8.47 8.48 1snuB1 MET 470 HA -0.47 0.01 0.43 -0.75 4.52 3.73 1snuB1 MET 470 HB2 -1.25 0.08 0.09 -0.04 2.15 1.04 1snuB1 MET 470 HB3 -2.64 -0.10 0.01 -0.04 2.03 -0.74 1snuB1 MET 470 HG2 -0.39 0.19 -0.07 -0.04 2.63 2.32 1snuB1 MET 470 HG3 -0.72 -0.02 -0.05 -0.04 2.56 1.74 1snuB1 MET 470 HE3 -0.25 -0.01 0.05 -0.04 2.10 1.85 1snuB1 ALA 471 H -0.30 0.72 -0.27 -0.55 8.40 8.00 1snuB1 ALA 471 HA -0.02 -0.17 0.34 -0.75 4.34 3.74 1snuB1 ALA 471 HB3 -0.05 0.06 0.01 -0.04 1.41 1.39 1snuB1 TYR 472 H -0.17 0.47 -0.26 -0.55 8.29 7.78 1snuB1 TYR 472 HA -0.13 0.02 0.44 -0.75 4.56 4.12 1snuB1 TYR 472 HB2 -0.49 0.01 0.13 -0.04 3.06 2.67 1snuB1 TYR 472 HB3 -0.47 0.16 0.16 -0.04 2.98 2.78 1snuB1 TYR 472 HD2 -0.09 -0.00 -0.10 -0.04 7.15 6.91 1snuB1 TYR 472 HE2 -0.02 -0.03 0.00 -0.04 6.85 6.76 1snuB1 LEU 473 H -0.16 0.46 -0.15 -0.55 8.37 7.97 1snuB1 LEU 473 HA -0.23 0.05 0.46 -0.75 4.35 3.88 1snuB1 LEU 473 HB2 -0.21 0.03 0.22 -0.04 1.64 1.63 1snuB1 LEU 473 HB3 -0.13 0.12 0.04 -0.04 1.64 1.63 1snuB1 LEU 473 HG -0.23 0.15 -0.02 -0.04 1.64 1.50 1snuB1 LEU 473 HD13 -0.27 -0.03 -0.10 -0.04 0.93 0.49 1snuB1 LEU 473 HD23 -0.32 -0.01 -0.08 -0.04 0.89 0.45 1snuB1 GLU 474 H -0.14 0.89 0.04 -0.55 8.60 8.84 1snuB1 GLU 474 HA 0.02 -0.05 0.40 -0.75 4.29 3.91 1snuB1 GLU 474 HB2 0.24 -0.05 0.13 -0.04 2.09 2.37 1snuB1 GLU 474 HB3 0.03 0.14 0.24 -0.04 1.99 2.35 1snuB1 GLU 474 HG2 0.03 0.11 -0.23 -0.04 2.34 2.21 1snuB1 GLU 474 HG3 0.09 -0.08 0.05 -0.04 2.34 2.37 1snuB1 GLU 475 H -0.12 0.59 -0.19 -0.55 8.60 8.33 1snuB1 GLU 475 HA -0.07 -0.02 0.42 -0.75 4.29 3.87 1snuB1 GLU 475 HB2 -0.08 -0.02 0.14 -0.04 2.09 2.09 1snuB1 GLU 475 HB3 -0.21 0.17 0.12 -0.04 1.99 2.03 1snuB1 GLU 475 HG2 -0.10 0.03 -0.08 -0.04 2.34 2.15 1snuB1 GLU 475 HG3 -0.06 -0.07 0.07 -0.04 2.34 2.24 1snuB1 ALA 476 H -0.25 0.35 -0.32 -0.55 8.40 7.64 1snuB1 ALA 476 HA -0.15 0.06 0.57 -0.75 4.34 4.07 1snuB1 ALA 476 HB3 -0.27 -0.00 0.08 -0.04 1.41 1.18 1snuB1 CYS 477 H -0.08 0.31 -0.59 -0.55 8.50 7.59 1snuB1 CYS 477 HA -0.02 -0.03 0.30 -0.75 4.58 4.08 1snuB1 CYS 477 HB2 -0.03 0.23 0.18 -0.04 2.97 3.31 1snuB1 CYS 477 HB3 -0.01 -0.13 0.18 -0.04 2.97 2.96 1snuB1 VAL 478 H -0.05 0.58 -0.06 -0.55 8.24 8.16 1snuB1 VAL 478 HA -0.01 0.14 0.71 -0.75 4.13 4.22 1snuB1 VAL 478 HB -0.09 0.00 0.10 -0.04 2.12 2.10 1snuB1 VAL 478 HG13 -0.01 -0.03 -0.26 -0.04 0.97 0.64 1snuB1 VAL 478 HG23 -0.05 0.03 -0.24 -0.04 0.95 0.65 1snuB1 ILE 479 H 0.03 0.24 -0.04 -0.55 8.25 7.94 1snuB1 ILE 479 HA 0.11 0.06 0.58 -0.75 4.18 4.18 1snuB1 ILE 479 HB 0.06 0.06 0.00 -0.04 1.89 1.98 1snuB1 ILE 479 HG12 0.09 0.11 -0.20 -0.04 1.49 1.44 1snuB1 ILE 479 HG13 0.12 -0.19 -0.46 -0.04 1.21 0.63 1snuB1 ILE 479 HG23 0.20 -0.02 -0.38 -0.04 0.93 0.68 1snuB1 ILE 479 HD13 0.05 0.05 -0.43 -0.04 0.88 0.52 1snuB1 HIS 480 H 0.20 0.18 0.08 -0.55 8.41 8.32 1snuB1 HIS 480 HA 0.06 0.14 0.56 -0.75 4.63 4.64 1snuB1 HIS 480 HB2 0.01 0.07 0.04 -0.04 3.26 3.34 1snuB1 HIS 480 HB3 0.08 -0.05 0.21 -0.04 3.20 3.40 1snuB1 HIS 480 HD2 0.08 -0.01 -0.11 -0.04 6.97 6.87 1snuB1 HIS 480 HE1 0.00 0.31 -0.39 -0.04 7.75 7.63 1snuB1 ARG 481 H 0.02 0.32 0.05 -0.55 8.46 8.29 1snuB1 ARG 481 HA 0.25 0.03 0.27 -0.75 4.34 4.14 1snuB1 ARG 481 HB2 -0.16 0.05 0.04 -0.04 1.90 1.79 1snuB1 ARG 481 HB3 -0.51 0.00 0.12 -0.04 1.80 1.38 1snuB1 ARG 481 HG2 -0.28 -0.09 -0.11 -0.04 1.67 1.15 1snuB1 ARG 481 HG3 -0.12 0.16 0.01 -0.04 1.67 1.68 1snuB1 ARG 481 HD2 -0.26 0.03 -0.00 -0.04 3.22 2.95 1snuB1 ARG 481 HD3 -0.84 -0.00 -0.01 -0.04 3.22 2.32 1snuB1 ASP 482 H 0.67 0.12 -0.83 -0.55 8.40 7.81 1snuB1 ASP 482 HA 0.21 0.08 0.34 -0.75 4.63 4.50 1snuB1 ASP 482 HB2 0.10 0.24 0.49 -0.04 2.71 3.50 1snuB1 ASP 482 HB3 0.10 0.00 0.22 -0.04 2.70 2.98 1snuB1 LEU 483 H 0.09 0.19 0.08 -0.55 8.37 8.19 1snuB1 LEU 483 HA -0.39 0.12 0.58 -0.75 4.35 3.90 1snuB1 LEU 483 HB2 -0.51 -0.01 0.07 -0.04 1.64 1.14 1snuB1 LEU 483 HB3 0.07 0.02 0.15 -0.04 1.64 1.84 1snuB1 LEU 483 HG 0.08 -0.02 -0.38 -0.04 1.64 1.28 1snuB1 LEU 483 HD13 -0.13 0.00 -0.07 -0.04 0.93 0.69 1snuB1 LEU 483 HD23 0.32 0.00 -0.09 -0.04 0.89 1.08 1snuB1 ALA 484 H -0.15 0.32 0.18 -0.55 8.40 8.20 1snuB1 ALA 484 HA -0.03 0.14 0.50 -0.75 4.34 4.20 1snuB1 ALA 484 HB3 -1.16 0.04 -0.11 -0.04 1.41 0.14 1snuB1 ALA 485 H 0.13 0.24 0.11 -0.55 8.40 8.34 1snuB1 ALA 485 HA 0.02 0.10 0.35 -0.75 4.34 4.05 1snuB1 ALA 485 HB3 0.08 0.04 -0.02 -0.04 1.41 1.47 1snuB1 ARG 486 H -0.13 0.10 -0.34 -0.55 8.46 7.54 1snuB1 ARG 486 HA -0.04 -0.07 0.39 -0.75 4.34 3.86 1snuB1 ARG 486 HB2 -0.11 -0.01 0.06 -0.04 1.90 1.80 1snuB1 ARG 486 HB3 -0.29 0.01 -0.03 -0.04 1.80 1.45 1snuB1 ARG 486 HG2 -0.14 0.07 -0.13 -0.04 1.67 1.43 1snuB1 ARG 486 HG3 -0.07 -0.01 0.08 -0.04 1.67 1.63 1snuB1 ARG 486 HD2 -0.12 -0.01 -0.02 -0.04 3.22 3.03 1snuB1 ARG 486 HD3 -0.07 0.03 -0.01 -0.04 3.22 3.13 1snuB1 ASN 487 H -0.10 0.68 -0.40 -0.55 8.53 8.16 1snuB1 ASN 487 HA -0.06 0.18 0.88 -0.75 4.76 5.01 1snuB1 ASN 487 HB2 -0.03 -0.06 0.11 -0.04 2.88 2.86 1snuB1 ASN 487 HB3 0.07 0.02 0.06 -0.04 2.79 2.91 1snuB1 ASN 487 HD21 -0.08 -0.06 -0.13 -0.04 7.03 6.72 1snuB1 ASN 487 HD22 -0.02 0.36 0.07 -0.04 7.74 8.11 1snuB1 CYS 488 H -0.03 0.53 0.07 -0.55 8.50 8.52 1snuB1 CYS 488 HA -0.00 0.21 1.04 -0.75 4.58 5.08 1snuB1 CYS 488 HB2 -0.01 -0.07 0.14 -0.04 2.97 2.99 1snuB1 CYS 488 HB3 -0.01 0.05 -0.00 -0.04 2.97 2.97 1snuB1 LEU 489 H -0.04 0.67 0.29 -0.55 8.37 8.74 1snuB1 LEU 489 HA -0.08 0.22 0.92 -0.75 4.35 4.66 1snuB1 LEU 489 HB2 -0.10 -0.03 -0.02 -0.04 1.64 1.45 1snuB1 LEU 489 HB3 -0.15 0.04 -0.10 -0.04 1.64 1.39 1snuB1 LEU 489 HG -0.10 -0.04 -0.52 -0.04 1.64 0.94 1snuB1 LEU 489 HD13 -0.18 -0.01 -0.12 -0.04 0.93 0.58 1snuB1 LEU 489 HD23 -0.14 -0.00 -0.24 -0.04 0.89 0.46 1snuB1 VAL 490 H -0.12 0.90 0.09 -0.55 8.24 8.56 1snuB1 VAL 490 HA -0.13 0.19 0.64 -0.75 4.13 4.08 1snuB1 VAL 490 HB -0.48 0.10 -0.11 -0.04 2.12 1.60 1snuB1 VAL 490 HG13 -0.69 0.00 -0.19 -0.04 0.97 0.04 1snuB1 VAL 490 HG23 -0.16 0.00 -0.29 -0.04 0.95 0.46 1snuB1 GLY 491 H -0.06 0.66 0.00 -0.55 8.43 8.48 1snuB1 GLY 491 HA2 -0.06 0.15 0.82 -0.51 4.01 4.40 1snuB1 GLY 491 HA3 -0.05 -0.03 0.26 -0.51 4.01 3.67 1snuB1 GLU 492 H -0.01 0.16 0.06 -0.55 8.60 8.26 1snuB1 GLU 492 HA 0.02 0.03 0.35 -0.75 4.29 3.93 1snuB1 GLU 492 HB2 0.01 0.04 0.17 -0.04 2.09 2.26 1snuB1 GLU 492 HB3 0.02 0.05 0.12 -0.04 1.99 2.14 1snuB1 GLU 492 HG2 0.01 0.05 0.07 -0.04 2.34 2.43 1snuB1 GLU 492 HG3 0.02 0.00 0.10 -0.04 2.34 2.42 1snuB1 ASN 493 H 0.11 0.21 0.44 -0.55 8.53 8.74 1snuB1 ASN 493 HA 0.09 0.00 0.44 -0.75 4.76 4.54 1snuB1 ASN 493 HB2 0.05 0.00 0.08 -0.04 2.88 2.97 1snuB1 ASN 493 HB3 0.06 -0.05 -0.05 -0.04 2.79 2.71 1snuB1 ASN 493 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 1snuB1 ASN 493 HD22 0.03 -0.05 -0.03 -0.04 7.74 7.65 1snuB1 GLN 494 H -0.01 0.20 0.03 -0.55 8.47 8.15 1snuB1 GLN 494 HA -0.06 0.02 0.20 -0.75 4.36 3.77 1snuB1 GLN 494 HB2 0.04 0.19 0.01 -0.04 2.15 2.35 1snuB1 GLN 494 HB3 0.08 -0.04 0.09 -0.04 2.02 2.11 1snuB1 GLN 494 HG2 0.06 -0.10 -0.21 -0.04 2.40 2.11 1snuB1 GLN 494 HG3 0.06 0.03 -0.21 -0.04 2.39 2.24 1snuB1 GLN 494 HE21 0.14 0.02 -0.01 -0.04 6.97 7.07 1snuB1 GLN 494 HE22 0.08 -0.01 -0.03 -0.04 7.69 7.69 1snuB1 VAL 495 H -0.01 0.08 -0.96 -0.55 8.24 6.80 1snuB1 VAL 495 HA -0.00 0.10 0.51 -0.75 4.13 3.99 1snuB1 VAL 495 HB -0.01 -0.16 -0.19 -0.04 2.12 1.73 1snuB1 VAL 495 HG13 -0.01 -0.00 -0.26 -0.04 0.97 0.66 1snuB1 VAL 495 HG23 0.00 0.06 -0.06 -0.04 0.95 0.90 1snuB1 ILE 496 H -0.01 0.16 0.15 -0.55 8.25 8.00 1snuB1 ILE 496 HA -0.04 0.26 0.82 -0.75 4.18 4.46 1snuB1 ILE 496 HB 0.00 -0.04 0.03 -0.04 1.89 1.84 1snuB1 ILE 496 HG12 -0.02 0.12 -0.04 -0.04 1.49 1.51 1snuB1 ILE 496 HG13 -0.02 -0.05 -0.00 -0.04 1.21 1.10 1snuB1 ILE 496 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 1snuB1 ILE 496 HD13 -0.04 -0.01 -0.27 -0.04 0.88 0.51 1snuB1 LYS 497 H -0.03 0.53 0.27 -0.55 8.42 8.65 1snuB1 LYS 497 HA 0.01 0.28 0.79 -0.75 4.32 4.65 1snuB1 LYS 497 HB2 -0.02 -0.03 -0.10 -0.04 1.87 1.68 1snuB1 LYS 497 HB3 0.02 -0.06 -0.32 -0.04 1.79 1.40 1snuB1 LYS 497 HG2 0.01 -0.04 -0.26 -0.04 1.46 1.13 1snuB1 LYS 497 HG3 -0.01 -0.00 -0.46 -0.04 1.46 0.95 1snuB1 LYS 497 HD2 -0.02 -0.10 -0.24 -0.04 1.69 1.29 1snuB1 LYS 497 HD3 0.02 -0.02 -0.60 -0.04 1.68 1.04 1snuB1 LYS 497 HE2 -0.01 0.31 -0.09 -0.04 2.99 3.16 1snuB1 LYS 497 HE3 -0.01 -0.06 -0.12 -0.04 2.99 2.76 1snuB1 VAL 498 H 0.03 0.81 0.39 -0.55 8.24 8.92 1snuB1 VAL 498 HA 0.06 0.07 0.78 -0.75 4.13 4.29 1snuB1 VAL 498 HB 0.00 -0.00 0.15 -0.04 2.12 2.23 1snuB1 VAL 498 HG13 0.23 0.01 -0.07 -0.04 0.97 1.10 1snuB1 VAL 498 HG23 -0.04 -0.00 0.04 -0.04 0.95 0.91 1snuB1 SER 499 H 0.13 0.53 0.30 -0.55 8.46 8.88 1snuB1 SER 499 HA 0.07 0.14 0.77 -0.75 4.49 4.72 1snuB1 SER 499 HB2 -0.30 -0.03 0.11 -0.04 3.95 3.68 1snuB1 SER 499 HB3 -0.09 -0.03 -0.18 -0.04 3.93 3.59 1snuB1 ASP 500 H -0.32 0.14 0.09 -0.55 8.40 7.76 1snuB1 ASP 500 HA -0.23 0.04 0.27 -0.75 4.63 3.96 1snuB1 ASP 500 HB2 -0.03 0.03 -0.29 -0.04 2.71 2.38 1snuB1 ASP 500 HB3 -0.07 0.02 0.21 -0.04 2.70 2.81 1snuB1 PHE 501 H -0.56 -0.00 -0.55 -0.55 8.34 6.68 1snuB1 PHE 501 HA -0.52 0.21 0.66 -0.75 4.62 4.21 1snuB1 PHE 501 HB2 -0.18 -0.02 -0.10 -0.04 3.15 2.81 1snuB1 PHE 501 HB3 -0.17 0.09 -0.24 -0.04 3.06 2.70 1snuB1 PHE 501 HD2 -0.01 0.00 -0.26 -0.04 7.28 6.97 1snuB1 PHE 501 HE2 0.02 0.09 -0.01 -0.04 7.38 7.45 1snuB1 PHE 501 HZ 0.05 0.15 -0.09 -0.04 7.32 7.39 1snuB1 PRO 521 HA 0.28 -0.06 0.17 -0.51 4.44 4.33 1snuB1 PRO 521 HB2 0.45 -0.09 0.09 -0.04 2.28 2.68 1snuB1 PRO 521 HB3 0.16 0.03 0.04 -0.04 2.02 2.20 1snuB1 PRO 521 HG2 0.24 -0.00 -0.04 -0.04 2.03 2.18 1snuB1 PRO 521 HG3 0.14 0.07 0.05 -0.04 2.03 2.25 1snuB1 PRO 521 HD2 0.14 0.04 -0.02 -0.04 3.68 3.80 1snuB1 PRO 521 HD3 0.10 0.02 0.03 -0.04 3.65 3.76 1snuB1 VAL 522 H 0.09 0.17 0.09 -0.55 8.24 8.04 1snuB1 VAL 522 HA 0.03 0.09 0.32 -0.75 4.13 3.82 1snuB1 VAL 522 HB -0.13 -0.03 0.06 -0.04 2.12 1.98 1snuB1 VAL 522 HG13 -0.48 0.03 0.02 -0.04 0.97 0.50 1snuB1 VAL 522 HG23 -0.06 0.00 0.09 -0.04 0.95 0.95 1snuB1 LYS 523 H 0.13 -0.01 -0.51 -0.55 8.42 7.47 1snuB1 LYS 523 HA -0.30 0.10 0.36 -0.75 4.32 3.73 1snuB1 LYS 523 HB2 -0.30 -0.06 -0.02 -0.04 1.87 1.44 1snuB1 LYS 523 HB3 -0.64 0.04 -0.05 -0.04 1.79 1.10 1snuB1 LYS 523 HG2 -0.13 0.01 -0.07 -0.04 1.46 1.23 1snuB1 LYS 523 HG3 -0.03 -0.16 -0.05 -0.04 1.46 1.19 1snuB1 LYS 523 HD2 0.09 -0.11 -0.03 -0.04 1.69 1.60 1snuB1 LYS 523 HD3 -0.05 0.41 -0.00 -0.04 1.68 1.99 1snuB1 LYS 523 HE2 0.03 0.11 0.03 -0.04 2.99 3.12 1snuB1 LYS 523 HE3 0.06 -0.16 -0.01 -0.04 2.99 2.84 1snuB1 TRP 524 H 0.54 0.37 -0.17 -0.55 7.97 8.16 1snuB1 TRP 524 HA 0.35 0.17 0.74 -0.75 4.62 5.13 1snuB1 TRP 524 HB2 0.18 0.02 0.01 -0.04 3.23 3.40 1snuB1 TRP 524 HB3 0.23 0.04 0.14 -0.04 3.23 3.60 1snuB1 TRP 524 HD1 0.21 0.17 0.17 -0.04 7.22 7.72 1snuB1 TRP 524 HE1 0.17 -0.11 -0.07 -0.04 10.20 10.15 1snuB1 TRP 524 HE3 0.12 0.00 -0.06 -0.04 7.59 7.62 1snuB1 TRP 524 HZ2 0.15 -0.00 -0.01 -0.04 7.44 7.53 1snuB1 TRP 524 HZ3 0.10 -0.02 -0.04 -0.04 7.13 7.13 1snuB1 TRP 524 HH2 0.11 0.03 -0.02 -0.04 7.19 7.26 1snuB1 ALA 525 H 0.28 0.21 -0.43 -0.55 8.40 7.91 1snuB1 ALA 525 HA 0.17 0.06 0.71 -0.75 4.34 4.53 1snuB1 ALA 525 HB3 0.21 -0.00 -0.02 -0.04 1.41 1.56 1snuB1 SER 526 H -0.25 0.02 0.17 -0.55 8.46 7.86 1snuB1 SER 526 HA -2.52 0.29 0.55 -0.75 4.49 2.06 1snuB1 SER 526 HB2 -0.48 0.11 0.15 -0.04 3.95 3.69 1snuB1 SER 526 HB3 -0.07 0.11 0.21 -0.04 3.93 4.14 1snuB1 PRO 527 HA -2.33 0.06 0.46 -0.51 4.44 2.13 1snuB1 PRO 527 HB2 -0.42 0.03 0.11 -0.04 2.28 1.96 1snuB1 PRO 527 HB3 -0.42 0.03 0.08 -0.04 2.02 1.67 1snuB1 PRO 527 HG2 -0.42 0.15 0.09 -0.04 2.03 1.81 1snuB1 PRO 527 HG3 -0.80 0.06 0.04 -0.04 2.03 1.28 1snuB1 PRO 527 HD2 -0.94 0.19 0.23 -0.04 3.68 3.12 1snuB1 PRO 527 HD3 -2.89 0.22 0.21 -0.04 3.65 1.14 1snuB1 GLU 528 H -0.41 0.22 -0.16 -0.55 8.60 7.70 1snuB1 GLU 528 HA -0.04 0.07 0.31 -0.75 4.29 3.88 1snuB1 GLU 528 HB2 -0.16 0.03 0.06 -0.04 2.09 1.98 1snuB1 GLU 528 HB3 -0.20 0.04 0.10 -0.04 1.99 1.89 1snuB1 GLU 528 HG2 -0.27 -0.20 -0.10 -0.04 2.34 1.73 1snuB1 GLU 528 HG3 -0.15 0.33 -0.06 -0.04 2.34 2.42 1snuB1 VAL 529 H -0.38 0.27 -0.58 -0.55 8.24 7.00 1snuB1 VAL 529 HA -0.26 -0.13 0.53 -0.75 4.13 3.52 1snuB1 VAL 529 HB -0.24 0.12 0.09 -0.04 2.12 2.04 1snuB1 VAL 529 HG13 -0.15 0.02 -0.18 -0.04 0.97 0.62 1snuB1 VAL 529 HG23 -0.58 -0.00 -0.18 -0.04 0.95 0.14 1snuB1 PHE 530 H -0.17 0.48 -0.02 -0.55 8.34 8.07 1snuB1 PHE 530 HA -0.10 -0.03 0.27 -0.75 4.62 4.00 1snuB1 PHE 530 HB2 -0.11 -0.10 0.19 -0.04 3.15 3.08 1snuB1 PHE 530 HB3 -0.12 -0.05 -0.08 -0.04 3.06 2.76 1snuB1 PHE 530 HD2 -0.16 -0.08 0.01 -0.04 7.28 7.00 1snuB1 PHE 530 HE2 -0.25 0.21 -0.06 -0.04 7.38 7.24 1snuB1 PHE 530 HZ -0.33 0.04 -0.09 -0.04 7.32 6.90 1snuB1 SER 531 H 0.10 0.36 -0.10 -0.55 8.46 8.27 1snuB1 SER 531 HA -0.16 0.13 0.76 -0.75 4.49 4.46 1snuB1 SER 531 HB2 -1.07 0.00 -0.08 -0.04 3.95 2.77 1snuB1 SER 531 HB3 -0.22 -0.03 0.05 -0.04 3.93 3.69 1snuB1 PHE 532 H 0.20 0.23 -0.27 -0.55 8.34 7.95 1snuB1 PHE 532 HA -0.02 0.22 0.96 -0.75 4.62 5.03 1snuB1 PHE 532 HB2 -0.07 0.05 0.12 -0.04 3.15 3.21 1snuB1 PHE 532 HB3 -0.03 -0.03 0.14 -0.04 3.06 3.10 1snuB1 PHE 532 HD2 -0.06 0.02 -0.03 -0.04 7.28 7.18 1snuB1 PHE 532 HE2 -0.04 -0.00 -0.07 -0.04 7.38 7.22 1snuB1 PHE 532 HZ -0.03 -0.01 -0.05 -0.04 7.32 7.19 1snuB1 SER 533 H 0.02 0.49 -0.11 -0.55 8.46 8.32 1snuB1 SER 533 HA -0.12 -0.04 0.36 -0.75 4.49 3.94 1snuB1 SER 533 HB2 0.10 0.03 -0.08 -0.04 3.95 3.97 1snuB1 SER 533 HB3 0.23 -0.07 0.16 -0.04 3.93 4.22 1snuB1 ARG 534 H -0.11 0.28 -0.44 -0.55 8.46 7.64 1snuB1 ARG 534 HA 0.04 0.17 0.84 -0.75 4.34 4.64 1snuB1 ARG 534 HB2 0.01 0.16 -0.02 -0.04 1.90 2.00 1snuB1 ARG 534 HB3 -0.09 -0.17 0.03 -0.04 1.80 1.53 1snuB1 ARG 534 HG2 -0.03 -0.06 -0.15 -0.04 1.67 1.39 1snuB1 ARG 534 HG3 0.00 0.06 0.01 -0.04 1.67 1.71 1snuB1 ARG 534 HD2 -0.13 -0.08 -0.01 -0.04 3.22 2.95 1snuB1 ARG 534 HD3 -0.07 -0.03 -0.01 -0.04 3.22 3.07 1snuB1 TYR 535 H 0.25 0.28 0.01 -0.55 8.29 8.28 1snuB1 TYR 535 HA 0.05 0.01 0.54 -0.75 4.56 4.40 1snuB1 TYR 535 HB2 0.05 0.05 0.05 -0.04 3.06 3.17 1snuB1 TYR 535 HB3 0.07 -0.04 -0.04 -0.04 2.98 2.92 1snuB1 TYR 535 HD2 0.08 0.05 -0.07 -0.04 7.15 7.16 1snuB1 TYR 535 HE2 0.08 0.10 -0.03 -0.04 6.85 6.96 1snuB1 SER 536 H 0.15 0.35 0.30 -0.55 8.46 8.71 1snuB1 SER 536 HA 0.08 0.19 0.45 -0.75 4.49 4.47 1snuB1 SER 536 HB2 0.03 0.07 0.13 -0.04 3.95 4.14 1snuB1 SER 536 HB3 0.03 0.20 -0.28 -0.04 3.93 3.83 1snuB1 SER 537 H 0.07 0.28 0.14 -0.55 8.46 8.40 1snuB1 SER 537 HA 0.18 0.08 0.45 -0.75 4.49 4.43 1snuB1 SER 537 HB2 0.07 0.08 0.17 -0.04 3.95 4.24 1snuB1 SER 537 HB3 0.08 0.03 0.04 -0.04 3.93 4.03 1snuB1 LYS 538 H 0.04 0.10 -0.25 -0.55 8.42 7.75 1snuB1 LYS 538 HA -0.05 0.13 0.39 -0.75 4.32 4.04 1snuB1 LYS 538 HB2 0.02 -0.05 -0.01 -0.04 1.87 1.79 1snuB1 LYS 538 HB3 0.02 0.14 0.08 -0.04 1.79 1.99 1snuB1 LYS 538 HG2 -0.01 -0.17 0.00 -0.04 1.46 1.25 1snuB1 LYS 538 HG3 -0.01 0.04 -0.13 -0.04 1.46 1.32 1snuB1 LYS 538 HD2 -0.04 0.23 -0.01 -0.04 1.69 1.82 1snuB1 LYS 538 HD3 -0.09 -0.15 -0.11 -0.04 1.68 1.30 1snuB1 LYS 538 HE2 -0.04 -0.17 -0.07 -0.04 2.99 2.67 1snuB1 LYS 538 HE3 -0.03 -0.00 -0.06 -0.04 2.99 2.85 1snuB1 SER 539 H 0.09 0.28 -0.30 -0.55 8.46 7.99 1snuB1 SER 539 HA 0.10 0.07 0.51 -0.75 4.49 4.42 1snuB1 SER 539 HB2 0.19 0.06 0.11 -0.04 3.95 4.27 1snuB1 SER 539 HB3 0.03 -0.03 0.09 -0.04 3.93 3.98 1snuB1 ASP 540 H 0.22 0.25 -0.14 -0.55 8.40 8.18 1snuB1 ASP 540 HA 0.33 0.05 0.49 -0.75 4.63 4.75 1snuB1 ASP 540 HB2 0.42 0.28 0.28 -0.04 2.71 3.66 1snuB1 ASP 540 HB3 0.56 -0.04 0.05 -0.04 2.70 3.23 1snuB1 VAL 541 H 0.03 0.29 -0.19 -0.55 8.24 7.82 1snuB1 VAL 541 HA -0.30 -0.03 0.42 -0.75 4.13 3.46 1snuB1 VAL 541 HB -0.11 0.18 0.14 -0.04 2.12 2.29 1snuB1 VAL 541 HG13 -0.22 0.03 -0.06 -0.04 0.97 0.67 1snuB1 VAL 541 HG23 -0.90 0.06 0.01 -0.04 0.95 0.07 1snuB1 TRP 542 H 0.32 0.37 -0.14 -0.55 7.97 7.97 1snuB1 TRP 542 HA 0.20 0.37 0.49 -0.75 4.62 4.93 1snuB1 TRP 542 HB2 0.09 0.05 0.20 -0.04 3.23 3.53 1snuB1 TRP 542 HB3 0.13 0.03 0.24 -0.04 3.23 3.59 1snuB1 TRP 542 HD1 0.23 0.06 -0.74 -0.04 7.22 6.73 1snuB1 TRP 542 HE1 0.03 0.03 -0.20 -0.04 10.20 10.02 1snuB1 TRP 542 HE3 0.08 0.07 0.03 -0.04 7.59 7.73 1snuB1 TRP 542 HZ2 -0.15 -0.05 -0.01 -0.04 7.44 7.20 1snuB1 TRP 542 HZ3 0.05 0.32 -0.25 -0.04 7.13 7.21 1snuB1 TRP 542 HH2 -0.03 0.05 0.01 -0.04 7.19 7.18 1snuB1 SER 543 H 0.52 0.62 0.03 -0.55 8.46 9.07 1snuB1 SER 543 HA 0.64 0.08 0.48 -0.75 4.49 4.95 1snuB1 SER 543 HB2 0.39 0.01 0.30 -0.04 3.95 4.62 1snuB1 SER 543 HB3 0.41 0.12 0.15 -0.04 3.93 4.58 1snuB1 PHE 544 H 0.47 0.66 -0.21 -0.55 8.34 8.71 1snuB1 PHE 544 HA 0.22 -0.10 0.33 -0.75 4.62 4.32 1snuB1 PHE 544 HB2 0.48 -0.01 0.09 -0.04 3.15 3.67 1snuB1 PHE 544 HB3 0.12 0.25 0.16 -0.04 3.06 3.55 1snuB1 PHE 544 HD2 0.09 0.04 -0.11 -0.04 7.28 7.25 1snuB1 PHE 544 HE2 0.06 -0.00 -0.07 -0.04 7.38 7.32 1snuB1 PHE 544 HZ 0.08 0.03 -0.10 -0.04 7.32 7.30 1snuB1 GLY 545 H 0.15 0.58 -0.37 -0.55 8.43 8.23 1snuB1 GLY 545 HA2 -0.38 -0.06 0.44 -0.51 4.01 3.51 1snuB1 GLY 545 HA3 -0.51 0.18 0.33 -0.51 4.01 3.50 1snuB1 VAL 546 H 0.36 0.50 -0.08 -0.55 8.24 8.47 1snuB1 VAL 546 HA 0.38 0.02 0.49 -0.75 4.13 4.26 1snuB1 VAL 546 HB 0.32 0.12 0.19 -0.04 2.12 2.70 1snuB1 VAL 546 HG13 -0.57 -0.05 -0.07 -0.04 0.97 0.24 1snuB1 VAL 546 HG23 0.18 0.09 0.08 -0.04 0.95 1.26 1snuB1 LEU 547 H 0.32 0.78 -0.01 -0.55 8.37 8.91 1snuB1 LEU 547 HA 0.36 -0.15 0.43 -0.75 4.35 4.24 1snuB1 LEU 547 HB2 0.25 -0.02 -0.05 -0.04 1.64 1.77 1snuB1 LEU 547 HB3 0.06 0.16 0.08 -0.04 1.64 1.90 1snuB1 LEU 547 HG 0.06 -0.14 -0.07 -0.04 1.64 1.45 1snuB1 LEU 547 HD13 0.10 -0.02 -0.25 -0.04 0.93 0.71 1snuB1 LEU 547 HD23 -0.16 0.02 -0.42 -0.04 0.89 0.29 1snuB1 MET 548 H -0.11 0.62 -0.35 -0.55 8.47 8.08 1snuB1 MET 548 HA -0.12 -0.02 0.47 -0.75 4.52 4.11 1snuB1 MET 548 HB2 -0.25 0.24 0.20 -0.04 2.15 2.30 1snuB1 MET 548 HB3 -0.06 -0.06 -0.04 -0.04 2.03 1.83 1snuB1 MET 548 HG2 -0.24 -0.10 0.04 -0.04 2.63 2.29 1snuB1 MET 548 HG3 -1.27 0.09 0.01 -0.04 2.56 1.34 1snuB1 MET 548 HE3 0.04 -0.02 -0.01 -0.04 2.10 2.07 1snuB1 TRP 549 H 0.33 0.43 -0.26 -0.55 7.97 7.93 1snuB1 TRP 549 HA 0.09 0.03 0.46 -0.75 4.62 4.44 1snuB1 TRP 549 HB2 0.29 0.10 0.13 -0.04 3.23 3.71 1snuB1 TRP 549 HB3 0.08 0.16 0.22 -0.04 3.23 3.65 1snuB1 TRP 549 HD1 0.08 0.08 -0.06 -0.04 7.22 7.28 1snuB1 TRP 549 HE1 -1.02 0.29 -0.09 -0.04 10.20 9.33 1snuB1 TRP 549 HE3 -0.05 0.08 -0.20 -0.04 7.59 7.38 1snuB1 TRP 549 HZ2 -0.71 -0.02 -0.09 -0.04 7.44 6.58 1snuB1 TRP 549 HZ3 -0.05 0.19 -0.62 -0.04 7.13 6.61 1snuB1 TRP 549 HH2 -0.05 0.03 -0.36 -0.04 7.19 6.77 1snuB1 GLU 550 H 0.43 0.58 -0.02 -0.55 8.60 9.04 1snuB1 GLU 550 HA -0.04 0.01 0.35 -0.75 4.29 3.86 1snuB1 GLU 550 HB2 0.20 0.01 -0.01 -0.04 2.09 2.24 1snuB1 GLU 550 HB3 0.25 0.01 0.08 -0.04 1.99 2.29 1snuB1 GLU 550 HG2 0.60 0.05 0.05 -0.04 2.34 3.00 1snuB1 GLU 550 HG3 0.50 0.38 0.11 -0.04 2.34 3.29 1snuB1 VAL 551 H -0.00 0.35 -0.57 -0.55 8.24 7.47 1snuB1 VAL 551 HA -0.21 0.06 0.56 -0.75 4.13 3.78 1snuB1 VAL 551 HB -0.13 0.11 0.21 -0.04 2.12 2.27 1snuB1 VAL 551 HG13 -0.58 0.00 -0.10 -0.04 0.97 0.24 1snuB1 VAL 551 HG23 -0.12 -0.01 -0.03 -0.04 0.95 0.75 1snuB1 PHE 552 H 0.01 0.62 0.02 -0.55 8.34 8.44 1snuB1 PHE 552 HA -0.19 0.06 0.46 -0.75 4.62 4.20 1snuB1 PHE 552 HB2 -0.20 0.14 0.12 -0.04 3.15 3.17 1snuB1 PHE 552 HB3 -0.17 -0.10 -0.10 -0.04 3.06 2.65 1snuB1 PHE 552 HD2 -0.10 0.18 -0.04 -0.04 7.28 7.29 1snuB1 PHE 552 HE2 -0.05 -0.01 0.04 -0.04 7.38 7.32 1snuB1 PHE 552 HZ -0.03 -0.00 -0.03 -0.04 7.32 7.22 1snuB1 SER 553 H -0.42 0.53 -0.34 -0.55 8.46 7.69 1snuB1 SER 553 HA -0.32 -0.01 0.55 -0.75 4.49 3.95 1snuB1 SER 553 HB2 -0.80 -0.06 0.06 -0.04 3.95 3.10 1snuB1 SER 553 HB3 -1.79 0.10 0.00 -0.04 3.93 2.20 1snuB1 GLU 554 H -0.25 0.29 -0.73 -0.55 8.60 7.35 1snuB1 GLU 554 HA -0.24 0.11 0.27 -0.75 4.29 3.67 1snuB1 GLU 554 HB2 -0.06 0.12 -0.08 -0.04 2.09 2.04 1snuB1 GLU 554 HB3 0.01 0.10 0.20 -0.04 1.99 2.25 1snuB1 GLU 554 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 1snuB1 GLU 554 HG3 -0.08 0.06 -0.20 -0.04 2.34 2.08 1snuB1 GLY 555 H -0.15 0.72 0.07 -0.55 8.43 8.53 1snuB1 GLY 555 HA2 0.02 -0.06 0.29 -0.51 4.01 3.75 1snuB1 GLY 555 HA3 -0.01 0.08 0.47 -0.51 4.01 4.04 1snuB1 LYS 556 H -0.13 0.02 -0.10 -0.55 8.42 7.65 1snuB1 LYS 556 HA 0.10 0.19 0.77 -0.75 4.32 4.62 1snuB1 LYS 556 HB2 -0.28 -0.00 -0.03 -0.04 1.87 1.51 1snuB1 LYS 556 HB3 0.32 -0.01 -0.14 -0.04 1.79 1.92 1snuB1 LYS 556 HG2 0.15 -0.08 0.04 -0.04 1.46 1.53 1snuB1 LYS 556 HG3 0.04 0.12 -0.09 -0.04 1.46 1.48 1snuB1 LYS 556 HD2 -0.07 0.20 0.01 -0.04 1.69 1.79 1snuB1 LYS 556 HD3 0.15 -0.08 -0.01 -0.04 1.68 1.70 1snuB1 LYS 556 HE2 0.09 -0.06 0.01 -0.04 2.99 2.99 1snuB1 LYS 556 HE3 0.03 0.07 -0.01 -0.04 2.99 3.04 1snuB1 ILE 557 H 0.23 0.13 0.09 -0.55 8.25 8.15 1snuB1 ILE 557 HA 0.30 0.18 0.71 -0.75 4.18 4.62 1snuB1 ILE 557 HB 0.15 -0.09 0.12 -0.04 1.89 2.03 1snuB1 ILE 557 HG12 0.20 0.03 -0.07 -0.04 1.49 1.61 1snuB1 ILE 557 HG13 0.16 0.00 -0.04 -0.04 1.21 1.29 1snuB1 ILE 557 HG23 0.15 0.03 -0.19 -0.04 0.93 0.87 1snuB1 ILE 557 HD13 0.12 -0.00 -0.01 -0.04 0.88 0.95 1snuB1 PRO 558 HA -1.02 0.01 0.51 -0.51 4.44 3.43 1snuB1 PRO 558 HB2 -1.10 0.08 -0.04 -0.04 2.28 1.18 1snuB1 PRO 558 HB3 -1.13 0.04 0.04 -0.04 2.02 0.93 1snuB1 PRO 558 HG2 -0.63 -0.01 0.05 -0.04 2.03 1.41 1snuB1 PRO 558 HG3 -0.58 0.04 0.01 -0.04 2.03 1.46 1snuB1 PRO 558 HD2 0.25 0.04 0.23 -0.04 3.68 4.16 1snuB1 PRO 558 HD3 0.42 0.25 0.09 -0.04 3.65 4.37 1snuB1 TYR 559 H -0.67 0.11 0.11 -0.55 8.29 7.28 1snuB1 TYR 559 HA -0.11 -0.02 0.22 -0.75 4.56 3.90 1snuB1 TYR 559 HB2 -0.18 0.13 0.10 -0.04 3.06 3.07 1snuB1 TYR 559 HB3 -0.14 -0.06 0.02 -0.04 2.98 2.76 1snuB1 TYR 559 HD2 -0.22 0.04 -0.21 -0.04 7.15 6.72 1snuB1 TYR 559 HE2 -0.22 0.15 -0.07 -0.04 6.85 6.68 1snuB1 GLU 560 H 0.01 0.11 -0.20 -0.55 8.60 7.98 1snuB1 GLU 560 HA 0.06 0.12 0.29 -0.75 4.29 4.01 1snuB1 GLU 560 HB2 0.10 0.20 0.09 -0.04 2.09 2.43 1snuB1 GLU 560 HB3 0.07 -0.14 0.12 -0.04 1.99 2.01 1snuB1 GLU 560 HG2 0.07 -0.00 -0.10 -0.04 2.34 2.27 1snuB1 GLU 560 HG3 0.09 0.00 0.01 -0.04 2.34 2.40 1snuB1 ASN 561 H 0.04 0.08 -0.05 -0.55 8.53 8.05 1snuB1 ASN 561 HA 0.02 0.10 0.38 -0.75 4.76 4.51 1snuB1 ASN 561 HB2 0.01 -0.02 0.10 -0.04 2.88 2.93 1snuB1 ASN 561 HB3 0.00 0.02 0.16 -0.04 2.79 2.93 1snuB1 ASN 561 HD21 0.03 0.03 0.02 -0.04 7.03 7.07 1snuB1 ASN 561 HD22 0.03 -0.01 0.04 -0.04 7.74 7.75 1snuB1 ARG 562 H 0.01 0.93 -0.52 -0.55 8.46 8.34 1snuB1 ARG 562 HA -0.04 0.07 0.81 -0.75 4.34 4.43 1snuB1 ARG 562 HB2 0.02 0.10 -0.28 -0.04 1.90 1.71 1snuB1 ARG 562 HB3 -0.07 0.00 -0.12 -0.04 1.80 1.58 1snuB1 ARG 562 HG2 -0.10 -0.07 -0.07 -0.04 1.67 1.38 1snuB1 ARG 562 HG3 -0.06 0.23 -0.36 -0.04 1.67 1.44 1snuB1 ARG 562 HD2 0.02 -0.13 -0.22 -0.04 3.22 2.85 1snuB1 ARG 562 HD3 0.01 0.01 -0.13 -0.04 3.22 3.06 1snuB1 SER 563 H -0.07 0.07 0.14 -0.55 8.46 8.07 1snuB1 SER 563 HA -0.04 0.24 0.69 -0.75 4.49 4.63 1snuB1 SER 563 HB2 -0.04 0.13 0.06 -0.04 3.95 4.06 1snuB1 SER 563 HB3 -0.07 -0.03 0.07 -0.04 3.93 3.87 1snuB1 ASN 564 H -0.07 0.22 0.20 -0.55 8.53 8.34 1snuB1 ASN 564 HA -0.17 0.16 0.55 -0.75 4.76 4.55 1snuB1 ASN 564 HB2 -0.07 0.01 0.19 -0.04 2.88 2.97 1snuB1 ASN 564 HB3 -0.12 0.09 0.03 -0.04 2.79 2.74 1snuB1 ASN 564 HD21 0.01 0.01 0.06 -0.04 7.03 7.07 1snuB1 ASN 564 HD22 -0.02 0.04 0.07 -0.04 7.74 7.79 1snuB1 SER 565 H -0.10 0.13 -0.01 -0.55 8.46 7.93 1snuB1 SER 565 HA -0.14 0.19 0.52 -0.75 4.49 4.30 1snuB1 SER 565 HB2 -0.07 0.07 0.09 -0.04 3.95 3.99 1snuB1 SER 565 HB3 -0.08 0.08 0.08 -0.04 3.93 3.97 1snuB1 GLU 566 H -0.14 0.05 -0.96 -0.55 8.60 7.01 1snuB1 GLU 566 HA -0.11 0.21 0.75 -0.75 4.29 4.39 1snuB1 GLU 566 HB2 -0.09 -0.15 0.02 -0.04 2.09 1.84 1snuB1 GLU 566 HB3 -0.12 0.11 0.08 -0.04 1.99 2.02 1snuB1 GLU 566 HG2 -0.11 0.05 0.01 -0.04 2.34 2.25 1snuB1 GLU 566 HG3 -0.09 0.06 0.05 -0.04 2.34 2.32 1snuB1 VAL 567 H -0.22 0.56 0.09 -0.55 8.24 8.12 1snuB1 VAL 567 HA -0.31 0.03 0.38 -0.75 4.13 3.48 1snuB1 VAL 567 HB -0.42 -0.00 0.10 -0.04 2.12 1.76 1snuB1 VAL 567 HG13 -0.93 0.01 -0.18 -0.04 0.97 -0.17 1snuB1 VAL 567 HG23 -0.27 0.08 -0.05 -0.04 0.95 0.67 1snuB1 VAL 568 H -0.35 0.48 -0.11 -0.55 8.24 7.70 1snuB1 VAL 568 HA -0.65 0.09 0.36 -0.75 4.13 3.17 1snuB1 VAL 568 HB -0.27 0.02 0.15 -0.04 2.12 1.97 1snuB1 VAL 568 HG13 -0.12 0.00 -0.18 -0.04 0.97 0.64 1snuB1 VAL 568 HG23 -0.72 -0.01 0.04 -0.04 0.95 0.21 1snuB1 GLU 569 H -0.16 0.04 -0.88 -0.55 8.60 7.05 1snuB1 GLU 569 HA -0.05 0.07 0.43 -0.75 4.29 3.98 1snuB1 GLU 569 HB2 -0.09 0.16 0.10 -0.04 2.09 2.22 1snuB1 GLU 569 HB3 -0.10 0.07 0.16 -0.04 1.99 2.08 1snuB1 GLU 569 HG2 -0.05 -0.02 -0.09 -0.04 2.34 2.14 1snuB1 GLU 569 HG3 -0.04 -0.01 0.02 -0.04 2.34 2.26 1snuB1 ASP 570 H -0.13 0.66 0.09 -0.55 8.40 8.48 1snuB1 ASP 570 HA -0.05 0.00 0.35 -0.75 4.63 4.18 1snuB1 ASP 570 HB2 -0.14 0.05 0.10 -0.04 2.71 2.68 1snuB1 ASP 570 HB3 -0.36 -0.05 -0.01 -0.04 2.70 2.24 1snuB1 ILE 571 H -0.01 0.61 -0.17 -0.55 8.25 8.13 1snuB1 ILE 571 HA 0.20 0.25 0.45 -0.75 4.18 4.33 1snuB1 ILE 571 HB 0.07 0.15 0.07 -0.04 1.89 2.14 1snuB1 ILE 571 HG12 0.36 0.06 0.03 -0.04 1.49 1.89 1snuB1 ILE 571 HG13 0.19 -0.05 -0.05 -0.04 1.21 1.27 1snuB1 ILE 571 HG23 0.25 0.01 -0.20 -0.04 0.93 0.95 1snuB1 ILE 571 HD13 -0.11 -0.01 -0.05 -0.04 0.88 0.67 1snuB1 SER 572 H 0.07 0.33 -0.32 -0.55 8.46 7.99 1snuB1 SER 572 HA 0.08 0.04 0.47 -0.75 4.49 4.33 1snuB1 SER 572 HB2 0.04 0.17 0.23 -0.04 3.95 4.36 1snuB1 SER 572 HB3 0.04 -0.08 0.01 -0.04 3.93 3.86 1snuB1 THR 573 H 0.06 0.37 -0.22 -0.55 8.28 7.94 1snuB1 THR 573 HA 0.04 0.06 0.54 -0.75 4.39 4.28 1snuB1 THR 573 HB 0.04 -0.06 0.12 -0.04 4.32 4.37 1snuB1 THR 573 HG23 0.01 0.06 0.01 -0.04 1.22 1.26 1snuB1 GLY 574 H 0.11 0.26 -0.51 -0.55 8.43 7.75 1snuB1 GLY 574 HA2 0.09 0.06 0.24 -0.51 4.01 3.89 1snuB1 GLY 574 HA3 0.07 0.11 0.88 -0.51 4.01 4.56 1snuB1 PHE 575 H 0.22 0.39 0.12 -0.55 8.34 8.51 1snuB1 PHE 575 HA 0.01 -0.01 0.38 -0.75 4.62 4.23 1snuB1 PHE 575 HB2 0.00 -0.01 0.04 -0.04 3.15 3.14 1snuB1 PHE 575 HB3 -0.00 -0.08 -0.50 -0.04 3.06 2.43 1snuB1 PHE 575 HD2 0.04 -0.00 -0.19 -0.04 7.28 7.08 1snuB1 PHE 575 HE2 0.01 -0.06 -0.11 -0.04 7.38 7.17 1snuB1 PHE 575 HZ -0.01 -0.09 -0.06 -0.04 7.32 7.11 1snuB1 ARG 576 H -1.00 0.20 0.17 -0.55 8.46 7.28 1snuB1 ARG 576 HA -0.67 0.13 0.69 -0.75 4.34 3.74 1snuB1 ARG 576 HB2 -0.24 -0.01 -0.03 -0.04 1.90 1.58 1snuB1 ARG 576 HB3 -0.30 0.07 -0.12 -0.04 1.80 1.42 1snuB1 ARG 576 HG2 -0.00 -0.01 -0.07 -0.04 1.67 1.55 1snuB1 ARG 576 HG3 -0.29 -0.05 0.01 -0.04 1.67 1.30 1snuB1 ARG 576 HD2 -0.39 -0.09 0.16 -0.04 3.22 2.86 1snuB1 ARG 576 HD3 -0.14 0.14 -0.75 -0.04 3.22 2.43 1snuB1 LEU 577 H -1.21 0.16 0.07 -0.55 8.37 6.84 1snuB1 LEU 577 HA -0.68 -0.07 0.43 -0.75 4.35 3.27 1snuB1 LEU 577 HB2 -1.15 0.04 0.10 -0.04 1.64 0.59 1snuB1 LEU 577 HB3 -1.71 0.09 -0.01 -0.04 1.64 -0.02 1snuB1 LEU 577 HG -1.39 -0.00 0.02 -0.04 1.64 0.22 1snuB1 LEU 577 HD13 -1.27 0.03 0.02 -0.04 0.93 -0.34 1snuB1 LEU 577 HD23 -1.91 -0.04 0.05 -0.04 0.89 -1.05 1snuB1 TYR 578 H -0.04 -0.01 0.16 -0.55 8.29 7.85 1snuB1 TYR 578 HA 0.09 0.07 0.38 -0.75 4.56 4.34 1snuB1 TYR 578 HB2 0.04 0.04 0.06 -0.04 3.06 3.16 1snuB1 TYR 578 HB3 0.06 -0.02 0.12 -0.04 2.98 3.10 1snuB1 TYR 578 HD2 0.10 0.18 -0.39 -0.04 7.15 7.00 1snuB1 TYR 578 HE2 0.16 -0.06 -0.08 -0.04 6.85 6.83 1snuB1 LYS 579 H -0.18 0.07 0.12 -0.55 8.42 7.88 1snuB1 LYS 579 HA -0.29 0.13 0.52 -0.75 4.32 3.93 1snuB1 LYS 579 HB2 -2.00 -0.02 0.07 -0.04 1.87 -0.12 1snuB1 LYS 579 HB3 -0.55 -0.08 0.12 -0.04 1.79 1.24 1snuB1 LYS 579 HG2 -0.19 0.17 -0.53 -0.04 1.46 0.86 1snuB1 LYS 579 HG3 -0.32 -0.06 -0.04 -0.04 1.46 1.00 1snuB1 LYS 579 HD2 -0.20 -0.11 -0.09 -0.04 1.69 1.25 1snuB1 LYS 579 HD3 -0.16 0.35 -0.08 -0.04 1.68 1.75 1snuB1 LYS 579 HE2 -0.15 0.07 -0.25 -0.04 2.99 2.62 1snuB1 LYS 579 HE3 -0.43 -0.03 -0.04 -0.04 2.99 2.44 1snuB1 PRO 580 HA 0.20 0.07 0.53 -0.51 4.44 4.73 1snuB1 PRO 580 HB2 -0.14 0.05 -0.13 -0.04 2.28 2.03 1snuB1 PRO 580 HB3 -0.39 0.05 -0.01 -0.04 2.02 1.63 1snuB1 PRO 580 HG2 -0.11 -0.07 -0.08 -0.04 2.03 1.73 1snuB1 PRO 580 HG3 -0.36 0.07 -0.10 -0.04 2.03 1.61 1snuB1 PRO 580 HD2 -0.07 0.04 0.20 -0.04 3.68 3.81 1snuB1 PRO 580 HD3 -0.10 0.33 0.17 -0.04 3.65 4.00 1snuB1 ARG 581 H 0.02 0.14 0.14 -0.55 8.46 8.21 1snuB1 ARG 581 HA -0.03 0.10 0.34 -0.75 4.34 4.00 1snuB1 ARG 581 HB2 -0.01 0.02 0.02 -0.04 1.90 1.89 1snuB1 ARG 581 HB3 -0.01 0.01 0.13 -0.04 1.80 1.89 1snuB1 ARG 581 HG2 -0.00 -0.05 0.15 -0.04 1.67 1.72 1snuB1 ARG 581 HG3 -0.00 0.03 0.03 -0.04 1.67 1.68 1snuB1 ARG 581 HD2 -0.01 0.00 0.03 -0.04 3.22 3.20 1snuB1 ARG 581 HD3 -0.01 -0.00 0.06 -0.04 3.22 3.22 1snuB1 LEU 582 H 0.00 0.12 -0.23 -0.55 8.37 7.72 1snuB1 LEU 582 HA 0.04 0.06 0.41 -0.75 4.35 4.11 1snuB1 LEU 582 HB2 0.08 0.34 0.12 -0.04 1.64 2.14 1snuB1 LEU 582 HB3 0.19 -0.11 0.14 -0.04 1.64 1.82 1snuB1 LEU 582 HG 0.02 -0.05 0.02 -0.04 1.64 1.59 1snuB1 LEU 582 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 1snuB1 LEU 582 HD23 0.05 -0.02 0.02 -0.04 0.89 0.90 1snuB1 ALA 583 H -0.07 0.65 -0.58 -0.55 8.40 7.86 1snuB1 ALA 583 HA -0.42 0.03 0.93 -0.75 4.34 4.12 1snuB1 ALA 583 HB3 -0.29 0.00 0.02 -0.04 1.41 1.10 1snuB1 SER 584 H -0.21 0.07 0.17 -0.55 8.46 7.95 1snuB1 SER 584 HA -0.06 0.19 0.48 -0.75 4.49 4.35 1snuB1 SER 584 HB2 -0.01 0.02 0.18 -0.04 3.95 4.10 1snuB1 SER 584 HB3 -0.03 0.12 0.14 -0.04 3.93 4.12 1snuB1 THR 585 H -0.07 0.18 0.17 -0.55 8.28 8.01 1snuB1 THR 585 HA -0.05 0.17 0.48 -0.75 4.39 4.24 1snuB1 THR 585 HB -0.08 0.08 0.10 -0.04 4.32 4.37 1snuB1 THR 585 HG23 -0.08 0.02 0.12 -0.04 1.22 1.23 1snuB1 HIS 586 H -0.03 0.08 -0.09 -0.55 8.41 7.83 1snuB1 HIS 586 HA -0.04 0.13 0.46 -0.75 4.63 4.42 1snuB1 HIS 586 HB2 -0.04 -0.03 0.09 -0.04 3.26 3.24 1snuB1 HIS 586 HB3 -0.03 0.09 -0.01 -0.04 3.20 3.20 1snuB1 HIS 586 HD2 -0.02 -0.01 0.03 -0.04 6.97 6.93 1snuB1 HIS 586 HE1 -0.00 0.03 -0.02 -0.04 7.75 7.71 1snuB1 VAL 587 H -0.05 0.01 -0.32 -0.55 8.24 7.33 1snuB1 VAL 587 HA -0.12 0.09 0.38 -0.75 4.13 3.72 1snuB1 VAL 587 HB -0.34 0.12 0.10 -0.04 2.12 1.95 1snuB1 VAL 587 HG13 -0.87 0.02 -0.09 -0.04 0.97 -0.00 1snuB1 VAL 587 HG23 -0.26 0.01 0.07 -0.04 0.95 0.73 1snuB1 TYR 588 H -0.01 0.39 -0.32 -0.55 8.29 7.79 1snuB1 TYR 588 HA -0.21 0.05 0.37 -0.75 4.56 4.02 1snuB1 TYR 588 HB2 -0.11 0.10 0.06 -0.04 3.06 3.07 1snuB1 TYR 588 HB3 -0.12 0.08 0.03 -0.04 2.98 2.94 1snuB1 TYR 588 HD2 -0.03 -0.01 -0.03 -0.04 7.15 7.03 1snuB1 TYR 588 HE2 0.18 0.10 -0.15 -0.04 6.85 6.93 1snuB1 GLN 589 H -0.08 0.35 -0.33 -0.55 8.47 7.86 1snuB1 GLN 589 HA -0.35 0.04 0.38 -0.75 4.36 3.68 1snuB1 GLN 589 HB2 -0.05 0.14 0.17 -0.04 2.15 2.38 1snuB1 GLN 589 HB3 -0.18 -0.03 -0.01 -0.04 2.02 1.76 1snuB1 GLN 589 HG2 -0.13 -0.03 0.02 -0.04 2.40 2.22 1snuB1 GLN 589 HG3 -0.12 0.36 0.13 -0.04 2.39 2.73 1snuB1 GLN 589 HE21 -0.14 -0.01 -0.05 -0.04 6.97 6.73 1snuB1 GLN 589 HE22 -0.26 -0.02 -0.12 -0.04 7.69 7.24 1snuB1 ILE 590 H -0.13 0.47 -0.11 -0.55 8.25 7.94 1snuB1 ILE 590 HA -0.02 0.02 0.41 -0.75 4.18 3.84 1snuB1 ILE 590 HB -0.09 0.15 0.12 -0.04 1.89 2.03 1snuB1 ILE 590 HG12 0.05 -0.05 -0.01 -0.04 1.49 1.44 1snuB1 ILE 590 HG13 0.00 0.15 0.02 -0.04 1.21 1.34 1snuB1 ILE 590 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 1snuB1 ILE 590 HD13 0.03 0.00 -0.16 -0.04 0.88 0.71 1snuB1 MET 591 H -0.36 0.38 -0.33 -0.55 8.47 7.61 1snuB1 MET 591 HA -0.80 0.01 0.43 -0.75 4.52 3.41 1snuB1 MET 591 HB2 -0.58 0.17 0.20 -0.04 2.15 1.89 1snuB1 MET 591 HB3 -1.59 -0.00 -0.02 -0.04 2.03 0.38 1snuB1 MET 591 HG2 -0.42 0.01 0.04 -0.04 2.63 2.21 1snuB1 MET 591 HG3 -0.29 0.09 0.02 -0.04 2.56 2.34 1snuB1 MET 591 HE3 0.50 0.04 -0.03 -0.04 2.10 2.56 1snuB1 ASN 592 H -0.64 0.57 -0.10 -0.55 8.53 7.80 1snuB1 ASN 592 HA -0.30 0.08 0.50 -0.75 4.76 4.28 1snuB1 ASN 592 HB2 -0.49 0.10 0.14 -0.04 2.88 2.59 1snuB1 ASN 592 HB3 -0.27 -0.03 -0.01 -0.04 2.79 2.44 1snuB1 ASN 592 HD21 -0.89 -0.02 -0.07 -0.04 7.03 6.01 1snuB1 ASN 592 HD22 -0.95 0.07 -0.07 -0.04 7.74 6.76 1snuB1 HIS 593 H -0.40 0.34 -0.42 -0.55 8.41 7.39 1snuB1 HIS 593 HA -0.12 0.07 0.59 -0.75 4.63 4.42 1snuB1 HIS 593 HB2 -0.16 0.10 0.16 -0.04 3.26 3.32 1snuB1 HIS 593 HB3 -0.11 -0.03 0.10 -0.04 3.20 3.12 1snuB1 HIS 593 HD2 -0.07 -0.09 -0.13 -0.04 6.97 6.63 1snuB1 HIS 593 HE1 -0.05 -0.04 -0.04 -0.04 7.75 7.58 1snuB1 CYS 594 H -0.39 0.33 -0.22 -0.55 8.50 7.67 1snuB1 CYS 594 HA -0.14 -0.02 0.42 -0.75 4.58 4.08 1snuB1 CYS 594 HB2 -0.82 0.21 0.22 -0.04 2.97 2.54 1snuB1 CYS 594 HB3 -0.30 0.06 0.11 -0.04 2.97 2.80 1snuB1 TRP 595 H -0.39 0.09 -0.61 -0.55 7.97 6.53 1snuB1 TRP 595 HA -1.37 0.17 0.85 -0.75 4.62 3.51 1snuB1 TRP 595 HB2 -0.46 -0.00 0.07 -0.04 3.23 2.79 1snuB1 TRP 595 HB3 -0.74 -0.02 0.14 -0.04 3.23 2.57 1snuB1 TRP 595 HD1 -2.16 0.09 -0.15 -0.04 7.22 4.96 1snuB1 TRP 595 HE1 -0.50 -0.09 -0.20 -0.04 10.20 9.37 1snuB1 TRP 595 HE3 -0.42 0.01 -0.12 -0.04 7.59 7.01 1snuB1 TRP 595 HZ2 -0.16 0.02 -0.23 -0.04 7.44 7.03 1snuB1 TRP 595 HZ3 -0.34 0.09 -0.11 -0.04 7.13 6.74 1snuB1 TRP 595 HH2 0.01 0.00 -0.07 -0.04 7.19 7.09 1snuB1 LYS 596 H 0.04 0.24 -0.54 -0.55 8.42 7.61 1snuB1 LYS 596 HA 0.12 0.00 0.35 -0.75 4.32 4.04 1snuB1 LYS 596 HB2 0.09 0.06 -0.21 -0.04 1.87 1.77 1snuB1 LYS 596 HB3 0.08 -0.21 -0.02 -0.04 1.79 1.60 1snuB1 LYS 596 HG2 0.07 0.14 0.15 -0.04 1.46 1.77 1snuB1 LYS 596 HG3 0.05 0.10 -0.01 -0.04 1.46 1.56 1snuB1 LYS 596 HD2 0.06 -0.13 0.05 -0.04 1.69 1.64 1snuB1 LYS 596 HD3 0.07 0.09 0.02 -0.04 1.68 1.82 1snuB1 LYS 596 HE2 0.30 0.01 -0.01 -0.04 2.99 3.25 1snuB1 LYS 596 HE3 0.11 -0.04 0.03 -0.04 2.99 3.05 1snuB1 GLU 597 H 0.13 0.04 0.15 -0.55 8.60 8.37 1snuB1 GLU 597 HA 0.21 0.16 0.46 -0.75 4.29 4.37 1snuB1 GLU 597 HB2 0.06 -0.10 0.17 -0.04 2.09 2.19 1snuB1 GLU 597 HB3 0.04 -0.04 -0.00 -0.04 1.99 1.94 1snuB1 GLU 597 HG2 0.14 0.09 0.06 -0.04 2.34 2.59 1snuB1 GLU 597 HG3 0.07 -0.02 0.05 -0.04 2.34 2.40 1snuB1 ARG 598 H 0.06 0.04 -0.04 -0.55 8.46 7.96 1snuB1 ARG 598 HA -0.01 0.18 0.58 -0.75 4.34 4.33 1snuB1 ARG 598 HB2 0.01 -0.01 0.07 -0.04 1.90 1.93 1snuB1 ARG 598 HB3 -0.01 -0.07 0.01 -0.04 1.80 1.69 1snuB1 ARG 598 HG2 -0.02 0.04 -0.01 -0.04 1.67 1.64 1snuB1 ARG 598 HG3 0.01 -0.03 -0.00 -0.04 1.67 1.61 1snuB1 ARG 598 HD2 0.00 0.01 0.01 -0.04 3.22 3.19 1snuB1 ARG 598 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.15 1snuB1 PRO 599 HA 0.05 0.18 0.36 -0.51 4.44 4.51 1snuB1 PRO 599 HB2 -0.01 -0.02 -0.04 -0.04 2.28 2.17 1snuB1 PRO 599 HB3 -0.01 0.01 0.04 -0.04 2.02 2.02 1snuB1 PRO 599 HG2 -0.04 -0.03 0.09 -0.04 2.03 2.01 1snuB1 PRO 599 HG3 -0.07 0.07 0.07 -0.04 2.03 2.05 1snuB1 PRO 599 HD2 -0.05 0.07 0.26 -0.04 3.68 3.91 1snuB1 PRO 599 HD3 -0.06 0.23 0.22 -0.04 3.65 3.99 1snuB1 GLU 600 H -0.02 0.09 -0.25 -0.55 8.60 7.87 1snuB1 GLU 600 HA -0.02 0.07 0.37 -0.75 4.29 3.96 1snuB1 GLU 600 HB2 -0.02 0.03 0.06 -0.04 2.09 2.12 1snuB1 GLU 600 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.96 1snuB1 GLU 600 HG2 -0.01 -0.13 -0.16 -0.04 2.34 2.00 1snuB1 GLU 600 HG3 -0.02 0.05 -0.23 -0.04 2.34 2.10 1snuB1 ASP 601 H 0.00 0.41 -0.61 -0.55 8.40 7.66 1snuB1 ASP 601 HA -0.03 0.14 0.78 -0.75 4.63 4.76 1snuB1 ASP 601 HB2 0.02 0.10 0.02 -0.04 2.71 2.81 1snuB1 ASP 601 HB3 0.00 -0.01 0.11 -0.04 2.70 2.76 1snuB1 ARG 602 H -0.00 0.30 -0.22 -0.55 8.46 7.98 1snuB1 ARG 602 HA -0.02 0.34 0.72 -0.75 4.34 4.62 1snuB1 ARG 602 HB2 -0.01 -0.05 0.13 -0.04 1.90 1.94 1snuB1 ARG 602 HB3 -0.04 -0.02 0.07 -0.04 1.80 1.77 1snuB1 ARG 602 HG2 0.06 0.14 -0.06 -0.04 1.67 1.77 1snuB1 ARG 602 HG3 0.09 -0.07 -0.18 -0.04 1.67 1.46 1snuB1 ARG 602 HD2 0.12 -0.16 0.04 -0.04 3.22 3.18 1snuB1 ARG 602 HD3 0.26 0.20 0.04 -0.04 3.22 3.67 1snuB1 PRO 603 HA -0.09 0.05 0.45 -0.51 4.44 4.34 1snuB1 PRO 603 HB2 -0.10 -0.02 -0.13 -0.04 2.28 1.99 1snuB1 PRO 603 HB3 -0.09 -0.02 0.01 -0.04 2.02 1.88 1snuB1 PRO 603 HG2 -0.05 0.02 -0.03 -0.04 2.03 1.93 1snuB1 PRO 603 HG3 -0.13 0.08 0.01 -0.04 2.03 1.95 1snuB1 PRO 603 HD2 -0.10 0.04 -0.01 -0.04 3.68 3.57 1snuB1 PRO 603 HD3 -0.05 0.36 0.05 -0.04 3.65 3.97 1snuB1 ALA 604 H -0.08 0.07 0.15 -0.55 8.40 8.00 1snuB1 ALA 604 HA -0.15 0.16 0.54 -0.75 4.34 4.14 1snuB1 ALA 604 HB3 -0.04 0.00 0.11 -0.04 1.41 1.44 1snuB1 PHE 605 H -0.10 0.19 0.10 -0.55 8.34 7.99 1snuB1 PHE 605 HA -0.18 0.12 0.31 -0.75 4.62 4.11 1snuB1 PHE 605 HB2 -0.11 -0.02 0.03 -0.04 3.15 3.01 1snuB1 PHE 605 HB3 -0.17 0.09 -0.11 -0.04 3.06 2.83 1snuB1 PHE 605 HD2 -0.31 -0.01 -0.00 -0.04 7.28 6.91 1snuB1 PHE 605 HE2 -0.32 0.02 -0.03 -0.04 7.38 7.02 1snuB1 PHE 605 HZ 0.05 0.10 -0.46 -0.04 7.32 6.98 1snuB1 SER 606 H 0.05 0.09 -0.23 -0.55 8.46 7.82 1snuB1 SER 606 HA 0.01 0.12 0.44 -0.75 4.49 4.31 1snuB1 SER 606 HB2 -0.00 0.07 0.01 -0.04 3.95 3.99 1snuB1 SER 606 HB3 0.01 0.06 0.09 -0.04 3.93 4.04 1snuB1 ARG 607 H -0.03 0.15 -0.27 -0.55 8.46 7.77 1snuB1 ARG 607 HA -0.02 0.07 0.45 -0.75 4.34 4.08 1snuB1 ARG 607 HB2 -0.04 0.00 0.09 -0.04 1.90 1.91 1snuB1 ARG 607 HB3 -0.06 0.01 0.15 -0.04 1.80 1.86 1snuB1 ARG 607 HG2 -0.07 0.01 -0.05 -0.04 1.67 1.52 1snuB1 ARG 607 HG3 -0.04 -0.02 -0.29 -0.04 1.67 1.28 1snuB1 ARG 607 HD2 -0.05 0.01 0.01 -0.04 3.22 3.14 1snuB1 ARG 607 HD3 -0.06 0.04 -0.03 -0.04 3.22 3.13 1snuB1 LEU 608 H -0.05 0.44 -0.22 -0.55 8.37 7.99 1snuB1 LEU 608 HA -0.01 0.02 0.35 -0.75 4.35 3.95 1snuB1 LEU 608 HB2 -0.08 0.05 0.11 -0.04 1.64 1.68 1snuB1 LEU 608 HB3 -0.05 -0.01 -0.10 -0.04 1.64 1.45 1snuB1 LEU 608 HG -0.14 0.05 -0.20 -0.04 1.64 1.31 1snuB1 LEU 608 HD13 -0.13 -0.00 -0.09 -0.04 0.93 0.67 1snuB1 LEU 608 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 1snuB1 LEU 609 H -0.00 0.49 -0.30 -0.55 8.37 8.02 1snuB1 LEU 609 HA 0.02 0.01 0.30 -0.75 4.35 3.92 1snuB1 LEU 609 HB2 0.00 0.13 0.20 -0.04 1.64 1.93 1snuB1 LEU 609 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 1snuB1 LEU 609 HG 0.01 -0.01 -0.04 -0.04 1.64 1.56 1snuB1 LEU 609 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 1snuB1 LEU 609 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 1snuB1 ARG 610 H -0.00 0.32 -0.15 -0.55 8.46 8.08 1snuB1 ARG 610 HA 0.00 0.03 0.36 -0.75 4.34 3.98 1snuB1 ARG 610 HB2 -0.01 0.12 0.13 -0.04 1.90 2.10 1snuB1 ARG 610 HB3 -0.01 -0.03 -0.02 -0.04 1.80 1.70 1snuB1 ARG 610 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.62 1snuB1 ARG 610 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 1snuB1 ARG 610 HD2 -0.00 0.19 0.18 -0.04 3.22 3.55 1snuB1 ARG 610 HD3 -0.01 -0.06 0.00 -0.04 3.22 3.11 1snuB1 GLN 611 H -0.00 0.50 -0.21 -0.55 8.47 8.22 1snuB1 GLN 611 HA -0.01 -0.00 0.46 -0.75 4.36 4.06 1snuB1 GLN 611 HB2 0.01 0.08 0.17 -0.04 2.15 2.36 1snuB1 GLN 611 HB3 0.02 -0.05 0.00 -0.04 2.02 1.95 1snuB1 GLN 611 HG2 -0.01 -0.05 0.01 -0.04 2.40 2.30 1snuB1 GLN 611 HG3 -0.02 0.14 0.03 -0.04 2.39 2.51 1snuB1 GLN 611 HE21 -0.09 0.02 -0.06 -0.04 6.97 6.80 1snuB1 GLN 611 HE22 -0.05 -0.02 -0.05 -0.04 7.69 7.53 1snuB1 LEU 612 H 0.04 0.77 0.01 -0.55 8.37 8.64 1snuB1 LEU 612 HA 0.05 -0.01 0.45 -0.75 4.35 4.08 1snuB1 LEU 612 HB2 0.07 0.11 0.05 -0.04 1.64 1.84 1snuB1 LEU 612 HB3 0.10 -0.02 0.02 -0.04 1.64 1.70 1snuB1 LEU 612 HG 0.12 0.07 0.00 -0.04 1.64 1.80 1snuB1 LEU 612 HD13 0.27 -0.03 -0.19 -0.04 0.93 0.93 1snuB1 LEU 612 HD23 0.15 -0.02 -0.02 -0.04 0.89 0.97 1snuB1 ALA 613 H 0.02 0.41 -0.40 -0.55 8.40 7.89 1snuB1 ALA 613 HA 0.02 0.02 0.31 -0.75 4.34 3.94 1snuB1 ALA 613 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1snuB1 GLU 614 H -0.00 0.52 -0.13 -0.55 8.60 8.45 1snuB1 GLU 614 HA -0.02 -0.03 0.45 -0.75 4.29 3.94 1snuB1 GLU 614 HB2 -0.03 0.13 0.19 -0.04 2.09 2.34 1snuB1 GLU 614 HB3 -0.05 -0.08 0.01 -0.04 1.99 1.82 1snuB1 GLU 614 HG2 -0.02 -0.07 0.03 -0.04 2.34 2.24 1snuB1 GLU 614 HG3 -0.01 0.11 0.06 -0.04 2.34 2.45 1snuB1 ILE 615 H -0.01 0.60 -0.17 -0.55 8.25 8.11 1snuB1 ILE 615 HA -0.05 -0.00 0.50 -0.75 4.18 3.87 1snuB1 ILE 615 HB 0.02 0.08 0.23 -0.04 1.89 2.17 1snuB1 ILE 615 HG12 -0.10 -0.08 -0.02 -0.04 1.49 1.26 1snuB1 ILE 615 HG13 -0.03 0.28 0.07 -0.04 1.21 1.48 1snuB1 ILE 615 HG23 0.01 -0.05 -0.04 -0.04 0.93 0.82 1snuB1 ILE 615 HD13 0.03 -0.07 -0.20 -0.04 0.88 0.60 1snuB1 ALA 616 H -0.01 0.03 0.11 -0.55 8.40 7.99 1snuB1 ALA 616 HA 0.03 -0.09 0.35 -0.75 4.34 3.88 1snuB1 ALA 616 HB3 0.03 0.16 -0.05 -0.04 1.41 1.51 1snuB1 GLU 617 H -0.01 0.33 0.19 -0.55 8.60 8.56 1snuB1 GLU 617 HA 0.00 0.19 0.72 -0.75 4.29 4.45 1snuB1 GLU 617 HB2 0.00 0.06 -0.04 -0.04 2.09 2.07 1snuB1 GLU 617 HB3 -0.01 0.09 0.17 -0.04 1.99 2.20 1snuB1 GLU 617 HG2 -0.01 -0.04 0.10 -0.04 2.34 2.35 1snuB1 GLU 617 HG3 -0.00 -0.00 0.06 -0.04 2.34 2.36