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 1kzs_1_A DATA FIRST_RESID 34 DATA SEQUENCE FPRIWLHNLG QHIYETYG 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 34 F HA 0.000 4.555 4.527 0.047 0.000 0.279 34 F C 0.000 175.852 175.800 0.087 0.000 0.967 34 F CA 0.000 58.032 58.000 0.053 0.000 1.383 34 F CB 0.000 39.024 39.000 0.040 0.000 1.145 35 P HA -0.099 4.462 4.420 0.235 0.000 0.228 35 P C 1.212 178.663 177.300 0.252 0.000 1.151 35 P CA 1.026 64.235 63.100 0.182 0.000 0.770 35 P CB 0.504 32.234 31.700 0.049 0.000 0.786 36 R N -0.250 120.393 120.500 0.239 0.000 2.096 36 R HA -0.188 4.278 4.340 0.211 0.000 0.235 36 R C 1.936 178.442 176.300 0.343 0.000 1.127 36 R CA 2.885 59.136 56.100 0.252 0.000 0.968 36 R CB -0.340 30.097 30.300 0.227 0.000 0.861 36 R HN 0.340 8.681 8.270 0.225 0.064 0.440 37 I N -3.651 117.125 120.570 0.344 0.000 3.083 37 I HA -0.233 4.282 4.170 0.575 0.000 0.273 37 I C 1.464 177.860 176.117 0.465 0.000 1.297 37 I CA 1.752 63.283 61.300 0.385 0.000 1.452 37 I CB -0.814 37.245 38.000 0.097 0.000 1.078 37 I HN -0.543 7.845 8.210 0.314 0.011 0.484 38 W N 2.696 124.116 121.300 0.200 0.000 2.364 38 W HA -0.296 4.667 4.660 0.134 -0.222 0.281 38 W C 0.762 177.364 176.519 0.138 0.000 1.219 38 W CA 3.598 61.030 57.345 0.145 0.000 1.220 38 W CB 0.092 29.611 29.460 0.097 0.000 1.127 38 W HN -0.154 8.118 8.180 0.511 0.214 0.556 39 L N -2.099 119.347 121.223 0.371 0.000 2.127 39 L HA -0.497 3.958 4.340 0.193 0.000 0.211 39 L C 1.476 178.256 176.870 -0.150 0.000 1.089 39 L CA 2.888 57.790 54.840 0.103 0.000 0.757 39 L CB -0.350 41.739 42.059 0.050 0.000 0.899 39 L HN -0.679 7.802 8.230 0.461 0.027 0.434 40 H N -2.475 116.566 119.070 -0.048 0.000 2.421 40 H HA -0.305 4.226 4.556 -0.041 0.000 0.298 40 H C 2.729 177.968 175.328 -0.149 0.000 1.087 40 H CA 4.085 60.089 56.048 -0.074 0.000 1.330 40 H CB -0.588 29.143 29.762 -0.051 0.000 1.388 40 H HN -0.236 8.075 8.280 0.257 0.123 0.526 41 N N 0.671 119.276 118.700 -0.158 0.000 2.104 41 N HA -0.336 4.304 4.740 -0.167 0.000 0.190 41 N C 2.046 177.462 175.510 -0.157 0.000 1.024 41 N CA 2.918 55.813 53.050 -0.258 0.000 0.853 41 N CB -0.257 37.889 38.487 -0.569 0.000 1.008 41 N HN -0.417 7.734 8.380 -0.184 0.119 0.424 42 L N -1.091 119.990 121.223 -0.238 0.000 2.081 42 L HA -0.271 4.138 4.340 0.114 0.000 0.212 42 L C 2.553 179.492 176.870 0.116 0.000 1.080 42 L CA 2.495 57.323 54.840 -0.020 0.000 0.754 42 L CB -0.755 41.228 42.059 -0.128 0.000 0.893 42 L HN -0.493 7.470 8.230 -0.437 0.005 0.433 43 G N -2.505 106.313 108.800 0.031 0.000 2.479 43 G HA2 -0.400 3.619 3.960 0.099 0.000 0.220 43 G HA3 -0.400 3.584 3.960 0.040 0.000 0.220 43 G C 0.548 175.505 174.900 0.095 0.000 1.115 43 G CA 1.533 46.674 45.100 0.069 0.000 0.757 43 G HN -0.243 7.909 8.290 -0.031 0.119 0.560 44 Q N 0.919 120.727 119.800 0.014 0.000 2.230 44 Q HA -0.301 4.006 4.340 -0.055 0.000 0.202 44 Q C 2.218 178.180 176.000 -0.063 0.000 0.963 44 Q CA 2.690 58.447 55.803 -0.077 0.000 0.866 44 Q CB 0.034 28.637 28.738 -0.225 0.000 0.931 44 Q HN 0.221 8.317 8.270 -0.005 0.170 0.452 45 H N -0.631 118.465 119.070 0.044 0.000 2.343 45 H HA -0.196 4.390 4.556 0.050 0.000 0.303 45 H C 2.434 177.814 175.328 0.087 0.000 1.068 45 H CA 4.096 60.175 56.048 0.051 0.000 1.359 45 H CB 0.372 30.140 29.762 0.010 0.000 1.402 45 H HN -0.265 7.985 8.280 0.200 0.151 0.515 46 I N -1.847 118.867 120.570 0.239 0.000 2.493 46 I HA -0.278 3.944 4.170 0.088 0.000 0.254 46 I C 0.806 177.122 176.117 0.331 0.000 1.160 46 I CA 2.588 64.007 61.300 0.198 0.000 1.445 46 I CB -0.262 37.871 38.000 0.221 0.000 1.086 46 I HN -0.877 7.482 8.210 0.247 0.000 0.433 47 Y N 0.648 121.087 120.300 0.233 0.000 2.293 47 Y HA -0.469 4.351 4.550 0.449 0.000 0.291 47 Y C 1.244 177.286 175.900 0.235 0.000 1.137 47 Y CA 4.099 62.366 58.100 0.279 0.000 1.202 47 Y CB 0.235 38.745 38.460 0.083 0.000 0.990 47 Y HN -0.461 8.023 8.280 0.386 0.027 0.537 48 E N -2.411 117.926 120.200 0.228 0.000 2.150 48 E HA -0.289 4.121 4.350 0.101 0.000 0.193 48 E C 1.465 178.062 176.600 -0.005 0.000 0.985 48 E CA 2.267 58.725 56.400 0.097 0.000 0.814 48 E CB -0.290 29.462 29.700 0.086 0.000 0.752 48 E HN -0.562 7.939 8.360 0.258 0.015 0.466 49 T N -0.326 114.198 114.554 -0.050 0.000 2.759 49 T HA -0.252 4.022 4.350 -0.128 0.000 0.269 49 T C 1.371 175.905 174.700 -0.276 0.000 1.042 49 T CA 2.964 64.947 62.100 -0.195 0.000 1.140 49 T CB -0.266 68.412 68.868 -0.317 0.000 0.864 49 T HN -0.370 7.759 8.240 0.009 0.117 0.455 50 Y N -0.547 119.664 120.300 -0.149 0.000 2.200 50 Y HA -0.173 4.303 4.550 -0.124 0.000 0.290 50 Y C 1.229 177.023 175.900 -0.176 0.000 1.137 50 Y CA 0.844 58.835 58.100 -0.181 0.000 1.163 50 Y CB 0.083 38.366 38.460 -0.295 0.000 0.988 50 Y HN -0.743 7.382 8.280 -0.081 0.106 0.518 51 G N 0.000 108.769 108.800 -0.052 0.000 0.000 51 G HA2 0.000 nan 3.960 nan 0.000 0.000 51 G HA3 0.000 3.921 3.960 -0.065 0.000 0.000 51 G CA 0.000 45.068 45.100 -0.053 0.000 0.000 51 G HN 0.000 8.162 8.290 -0.086 0.077 0.000