REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1n0x_1_P DATA FIRST_RESID 1 DATA SEQUENCE HERSYMFSDL ENRCIAAEXK K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.364 175.328 0.060 0.000 0.993 1 H CA 0.000 56.071 56.048 0.038 0.000 1.023 1 H CB 0.000 29.779 29.762 0.029 0.000 1.292 2 E N 2.062 122.397 120.200 0.225 0.000 2.481 2 E HA 0.102 4.452 4.350 -0.000 0.000 0.263 2 E C -0.405 176.296 176.600 0.168 0.000 0.992 2 E CA 0.186 56.687 56.400 0.168 0.000 0.938 2 E CB 0.460 30.233 29.700 0.122 0.000 0.933 2 E HN 0.200 nan 8.360 nan 0.000 0.453 3 R N 1.699 122.339 120.500 0.233 0.000 2.855 3 R HA 0.342 4.682 4.340 -0.000 0.000 0.266 3 R C -1.051 175.376 176.300 0.212 0.000 1.034 3 R CA -0.872 55.320 56.100 0.153 0.000 0.944 3 R CB 2.029 32.350 30.300 0.034 0.000 1.219 3 R HN 0.450 nan 8.270 nan 0.000 0.474 4 S N 1.120 116.853 115.700 0.055 0.000 2.513 4 S HA 0.460 4.930 4.470 -0.000 0.000 0.276 4 S C -0.883 173.702 174.600 -0.026 0.000 1.254 4 S CA -0.240 58.014 58.200 0.090 0.000 1.053 4 S CB 0.259 63.478 63.200 0.032 0.000 0.958 4 S HN 0.241 nan 8.310 nan 0.000 0.491 5 Y N 2.135 122.453 120.300 0.030 0.000 2.509 5 Y HA 0.648 5.198 4.550 -0.000 0.000 0.341 5 Y C 0.364 176.293 175.900 0.048 0.000 1.038 5 Y CA -1.214 56.906 58.100 0.035 0.000 1.089 5 Y CB 1.329 39.813 38.460 0.040 0.000 1.241 5 Y HN 0.583 nan 8.280 nan 0.000 0.468 6 M N 1.324 121.025 119.600 0.169 0.000 2.572 6 M HA 0.573 5.053 4.480 -0.000 0.000 0.299 6 M C -1.820 174.589 176.300 0.181 0.000 1.205 6 M CA -0.817 54.572 55.300 0.148 0.000 0.876 6 M CB 2.484 35.129 32.600 0.074 0.000 1.728 6 M HN 0.531 nan 8.290 nan 0.000 0.458 7 F N 1.706 121.690 119.950 0.055 0.000 2.420 7 F HA 0.477 5.004 4.527 0.000 0.000 0.352 7 F C 0.123 175.942 175.800 0.033 0.000 1.108 7 F CA 0.187 58.215 58.000 0.046 0.000 1.162 7 F CB 1.193 40.213 39.000 0.034 0.000 1.118 7 F HN 0.743 nan 8.300 nan 0.000 0.510 8 S N 5.100 120.422 115.700 -0.630 0.000 2.410 8 S HA 0.179 4.649 4.470 -0.000 0.000 0.304 8 S C 0.682 174.938 174.600 -0.574 0.000 1.095 8 S CA -0.802 57.141 58.200 -0.428 0.000 1.089 8 S CB 0.222 63.244 63.200 -0.297 0.000 0.968 8 S HN 0.715 nan 8.310 nan 0.000 0.480 9 D N 4.002 124.287 120.400 -0.191 0.000 2.224 9 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 9 D C 1.680 177.945 176.300 -0.059 0.000 0.965 9 D CA 0.604 54.592 54.000 -0.019 0.000 0.852 9 D CB 0.052 40.910 40.800 0.096 0.000 0.947 9 D HN 0.528 nan 8.370 nan 0.000 0.494 10 L N 1.059 122.230 121.223 -0.087 0.000 2.072 10 L HA -0.040 4.300 4.340 -0.000 0.000 0.205 10 L C 1.492 178.313 176.870 -0.081 0.000 1.079 10 L CA 1.745 56.547 54.840 -0.063 0.000 0.752 10 L CB -0.130 41.897 42.059 -0.053 0.000 0.906 10 L HN -0.130 nan 8.230 nan 0.000 0.436 11 E N -1.044 119.073 120.200 -0.138 0.000 2.481 11 E HA 0.014 4.364 4.350 -0.000 0.000 0.198 11 E C 0.033 176.536 176.600 -0.161 0.000 1.027 11 E CA 0.321 56.646 56.400 -0.126 0.000 0.900 11 E CB 0.090 29.719 29.700 -0.118 0.000 0.993 11 E HN 0.507 nan 8.360 nan 0.000 0.482 12 N N 1.840 120.389 118.700 -0.252 0.000 2.727 12 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 12 N C -0.929 174.421 175.510 -0.267 0.000 1.048 12 N CA 1.184 54.099 53.050 -0.224 0.000 0.714 12 N CB -0.764 37.728 38.487 0.009 0.000 0.959 12 N HN 0.378 nan 8.380 nan 0.000 0.544 13 R N -2.024 118.144 120.500 -0.554 0.000 2.716 13 R HA 0.575 4.915 4.340 -0.000 0.000 0.271 13 R C -1.154 174.972 176.300 -0.291 0.000 1.028 13 R CA -0.676 55.273 56.100 -0.252 0.000 0.883 13 R CB 0.235 30.483 30.300 -0.085 0.000 1.250 13 R HN 0.055 nan 8.270 nan 0.000 0.465 14 C N 3.014 122.324 119.300 0.016 0.000 2.576 14 C HA 0.478 4.938 4.460 -0.000 0.000 0.401 14 C C 0.699 175.798 174.990 0.181 0.000 1.314 14 C CA -0.428 58.671 59.018 0.135 0.000 1.855 14 C CB -0.644 27.218 27.740 0.203 0.000 2.537 14 C HN 0.568 nan 8.230 nan 0.000 0.578 15 I N 1.396 122.063 120.570 0.161 0.000 2.740 15 I HA 0.814 4.984 4.170 -0.000 0.000 0.303 15 I C 0.058 176.138 176.117 -0.062 0.000 1.044 15 I CA -0.818 60.547 61.300 0.109 0.000 1.064 15 I CB 1.010 39.001 38.000 -0.015 0.000 1.249 15 I HN 0.624 nan 8.210 nan 0.000 0.433 16 A N 3.731 126.315 122.820 -0.392 0.000 2.351 16 A HA 0.763 5.083 4.320 -0.000 0.000 0.257 16 A C 0.079 177.436 177.584 -0.378 0.000 1.087 16 A CA -0.149 51.373 52.037 -0.857 0.000 0.798 16 A CB 0.370 18.821 19.000 -0.915 0.000 1.033 16 A HN 1.348 nan 8.150 nan 0.000 0.488 17 A N 2.123 124.746 122.820 -0.327 0.000 2.363 17 A HA 0.630 4.950 4.320 -0.000 0.000 0.296 17 A C -0.230 177.278 177.584 -0.127 0.000 1.237 17 A CA -0.480 51.459 52.037 -0.164 0.000 0.773 17 A CB 0.513 19.451 19.000 -0.103 0.000 1.153 17 A HN 0.863 nan 8.150 nan 0.000 0.473 21 K N 0.000 120.374 120.400 -0.043 0.000 2.780 21 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 21 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 21 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 21 K HN 0.000 nan 8.250 nan 0.000 0.543