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 2jpx_1_A DATA FIRST_RESID 5 DATA SEQUENCE QIAIVALVVA IIIHIVVWSI VII 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 5 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 5 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 5 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 5 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 6 I N -0.844 119.726 120.570 -0.000 0.000 2.394 6 I HA -0.105 4.065 4.170 -0.000 0.000 0.251 6 I C 1.883 178.000 176.117 -0.000 0.000 1.136 6 I CA 2.378 63.678 61.300 -0.000 0.000 1.425 6 I CB -0.936 37.064 38.000 -0.000 0.000 1.079 6 I HN 0.395 8.605 8.210 -0.000 0.000 0.425 7 A N 0.706 123.526 122.820 -0.000 0.000 1.930 7 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 7 A C 2.407 179.991 177.584 -0.000 0.000 1.175 7 A CA 2.324 54.361 52.037 -0.000 0.000 0.627 7 A CB -0.806 18.194 19.000 -0.000 0.000 0.815 7 A HN 0.118 8.254 8.150 -0.000 0.014 0.443 8 I N -1.850 118.720 120.570 -0.000 0.000 2.202 8 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 8 I C 1.919 178.036 176.117 -0.000 0.000 1.091 8 I CA 2.561 63.861 61.300 -0.000 0.000 1.368 8 I CB -0.982 37.018 38.000 -0.000 0.000 1.058 8 I HN -0.188 7.934 8.210 -0.000 0.087 0.410 9 V N -1.812 118.102 119.914 -0.000 0.000 2.295 9 V HA -0.520 3.600 4.120 -0.000 0.000 0.246 9 V C 1.934 178.028 176.094 -0.000 0.000 1.049 9 V CA 3.745 66.045 62.300 -0.000 0.000 1.024 9 V CB -0.946 30.877 31.823 -0.000 0.000 0.648 9 V HN -0.193 7.997 8.190 -0.000 0.000 0.447 10 A N -2.109 120.711 122.820 -0.000 0.000 1.969 10 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 10 A C 2.287 179.871 177.584 -0.000 0.000 1.169 10 A CA 3.056 55.093 52.037 -0.000 0.000 0.635 10 A CB -0.651 18.349 19.000 -0.000 0.000 0.810 10 A HN -0.233 7.917 8.150 -0.000 0.000 0.445 11 L N -2.656 118.567 121.223 -0.000 0.000 2.027 11 L HA -0.200 4.140 4.340 -0.000 0.000 0.206 11 L C 2.087 178.957 176.870 -0.000 0.000 1.074 11 L CA 2.734 57.574 54.840 -0.000 0.000 0.745 11 L CB -1.160 40.899 42.059 -0.000 0.000 0.898 11 L HN -0.291 7.731 8.230 -0.000 0.209 0.433 12 V N -2.660 117.254 119.914 -0.000 0.000 2.287 12 V HA -0.490 3.630 4.120 -0.000 0.000 0.248 12 V C 2.312 178.406 176.094 -0.000 0.000 1.053 12 V CA 3.496 65.796 62.300 -0.000 0.000 1.027 12 V CB -0.736 31.087 31.823 -0.000 0.000 0.646 12 V HN 0.237 8.316 8.190 -0.000 0.111 0.447 13 V N -3.021 116.893 119.914 -0.000 0.000 2.515 13 V HA -0.374 3.746 4.120 -0.000 0.000 0.250 13 V C 1.901 177.995 176.094 -0.000 0.000 1.058 13 V CA 3.374 65.674 62.300 -0.000 0.000 1.064 13 V CB -0.906 30.917 31.823 -0.000 0.000 0.675 13 V HN -0.163 8.027 8.190 -0.000 0.000 0.461 14 A N -0.936 121.884 122.820 -0.000 0.000 1.873 14 A HA -0.268 4.052 4.320 -0.000 0.000 0.215 14 A C 2.280 179.864 177.584 -0.000 0.000 1.186 14 A CA 3.090 55.127 52.037 -0.000 0.000 0.616 14 A CB -0.448 18.552 19.000 -0.000 0.000 0.823 14 A HN -0.247 7.694 8.150 -0.000 0.209 0.442 15 I N -2.934 117.636 120.570 -0.000 0.000 2.439 15 I HA -0.309 3.861 4.170 -0.000 0.000 0.251 15 I C 1.820 177.937 176.117 -0.000 0.000 1.139 15 I CA 2.386 63.686 61.300 -0.000 0.000 1.438 15 I CB -0.549 37.451 38.000 -0.000 0.000 1.085 15 I HN 0.314 8.405 8.210 -0.000 0.119 0.427 16 I N -2.113 118.457 120.570 -0.000 0.000 2.208 16 I HA -0.468 3.702 4.170 -0.000 0.000 0.245 16 I C 1.807 177.924 176.117 -0.000 0.000 1.097 16 I CA 2.913 64.213 61.300 -0.000 0.000 1.363 16 I CB -1.053 36.947 38.000 -0.000 0.000 1.051 16 I HN -0.100 7.912 8.210 -0.000 0.198 0.413 17 I N -2.912 117.658 120.570 -0.000 0.000 2.361 17 I HA -0.537 3.633 4.170 -0.000 0.000 0.251 17 I C 1.522 177.639 176.117 -0.000 0.000 1.133 17 I CA 3.484 64.784 61.300 -0.000 0.000 1.413 17 I CB -1.785 36.215 38.000 -0.000 0.000 1.073 17 I HN -0.349 7.856 8.210 -0.000 0.005 0.424 18 H N -1.557 117.513 119.070 -0.000 0.000 2.389 18 H HA -0.209 4.347 4.556 -0.000 0.000 0.299 18 H C 2.213 177.541 175.328 -0.000 0.000 1.081 18 H CA 2.443 58.491 56.048 -0.000 0.000 1.345 18 H CB -0.414 29.348 29.762 -0.000 0.000 1.393 18 H HN -0.631 7.517 8.280 -0.000 0.132 0.520 19 I N -1.519 119.051 120.570 -0.000 0.000 2.252 19 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 19 I C 2.088 178.205 176.117 -0.000 0.000 1.102 19 I CA 2.357 63.657 61.300 -0.000 0.000 1.385 19 I CB -0.621 37.379 38.000 -0.000 0.000 1.064 19 I HN -0.390 7.705 8.210 -0.000 0.115 0.414 20 V N -2.279 117.635 119.914 -0.000 0.000 2.295 20 V HA -0.461 3.659 4.120 -0.000 0.000 0.246 20 V C 2.085 178.179 176.094 -0.000 0.000 1.049 20 V CA 3.492 65.792 62.300 -0.000 0.000 1.024 20 V CB -0.730 31.093 31.823 -0.000 0.000 0.648 20 V HN -0.083 8.107 8.190 -0.000 0.000 0.447 21 V N -2.290 117.624 119.914 -0.000 0.000 2.392 21 V HA -0.433 3.687 4.120 -0.000 0.000 0.249 21 V C 1.687 177.781 176.094 -0.000 0.000 1.059 21 V CA 3.543 65.843 62.300 -0.000 0.000 1.051 21 V CB -0.759 31.064 31.823 -0.000 0.000 0.658 21 V HN -0.244 7.946 8.190 -0.000 0.000 0.455 22 W N -2.194 119.106 121.300 -0.000 0.000 2.358 22 W HA -0.470 4.190 4.660 -0.000 0.000 0.303 22 W C 2.009 178.528 176.519 -0.000 0.000 1.208 22 W CA 2.088 59.433 57.345 -0.000 0.000 1.274 22 W CB -0.835 28.625 29.460 -0.000 0.000 1.138 22 W HN -0.388 7.700 8.180 -0.000 0.092 0.515 23 S N -0.574 115.126 115.700 -0.000 0.000 2.383 23 S HA -0.423 4.047 4.470 -0.000 0.000 0.229 23 S C 2.049 176.649 174.600 -0.000 0.000 1.030 23 S CA 2.807 61.007 58.200 -0.000 0.000 1.002 23 S CB -0.836 62.364 63.200 -0.000 0.000 0.829 23 S HN -0.283 7.945 8.310 -0.000 0.082 0.467 24 I N -1.740 118.830 120.570 -0.000 0.000 2.361 24 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 24 I C 1.549 177.666 176.117 -0.000 0.000 1.133 24 I CA 2.512 63.812 61.300 -0.000 0.000 1.413 24 I CB -1.334 36.666 38.000 -0.000 0.000 1.073 24 I HN -0.333 7.779 8.210 -0.000 0.097 0.424 25 V N -0.961 118.953 119.914 -0.000 0.000 2.358 25 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 25 V C 1.654 177.748 176.094 -0.000 0.000 1.047 25 V CA 2.493 64.793 62.300 -0.000 0.000 1.035 25 V CB -0.054 31.769 31.823 -0.000 0.000 0.658 25 V HN -0.540 7.520 8.190 -0.000 0.130 0.452 26 I N -2.300 118.270 120.570 -0.000 0.000 2.202 26 I HA -0.107 4.063 4.170 -0.000 0.000 0.242 26 I C 0.377 176.494 176.117 -0.000 0.000 1.091 26 I CA 1.946 63.246 61.300 -0.000 0.000 1.368 26 I CB 0.765 38.765 38.000 -0.000 0.000 1.058 26 I HN -0.380 7.744 8.210 -0.000 0.087 0.410 27 I N 0.000 120.570 120.570 -0.000 0.000 2.984 27 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 27 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 27 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 27 I HN 0.000 8.210 8.210 -0.000 0.000 0.494