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 2fx7_1_P DATA FIRST_RESID 671 DATA SEQUENCE NWFDITNWLW YIKKKK 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 671 N HA 0.000 nan 4.740 nan 0.000 0.220 671 N C 0.000 175.631 175.510 0.202 0.000 1.280 671 N CA 0.000 53.158 53.050 0.180 0.000 0.885 671 N CB 0.000 38.602 38.487 0.191 0.000 1.341 672 W N 4.545 125.844 121.300 -0.001 0.000 2.331 672 W HA -0.054 4.606 4.660 -0.000 0.000 0.291 672 W C 0.668 177.095 176.519 -0.153 0.000 1.214 672 W CA 1.375 58.643 57.345 -0.128 0.000 1.228 672 W CB -0.230 29.074 29.460 -0.261 0.000 1.135 672 W HN 0.588 nan 8.180 nan 0.000 0.537 673 F N 0.494 120.582 119.950 0.231 0.000 2.722 673 F HA -0.113 4.414 4.527 0.000 0.000 0.298 673 F C 1.697 177.461 175.800 -0.059 0.000 1.175 673 F CA 1.200 59.231 58.000 0.051 0.000 1.462 673 F CB -0.336 38.762 39.000 0.164 0.000 1.111 673 F HN -0.145 nan 8.300 nan 0.000 0.592 674 D N -0.544 119.906 120.400 0.084 0.000 2.379 674 D HA 0.128 4.768 4.640 0.000 0.000 0.208 674 D C 2.328 178.645 176.300 0.027 0.000 1.065 674 D CA 0.328 54.369 54.000 0.069 0.000 0.848 674 D CB 0.176 41.032 40.800 0.092 0.000 0.949 674 D HN 0.262 nan 8.370 nan 0.000 0.509 675 I N 1.512 122.018 120.570 -0.107 0.000 2.163 675 I HA -0.267 3.903 4.170 0.000 0.000 0.243 675 I C 2.559 178.695 176.117 0.031 0.000 1.085 675 I CA 1.604 62.852 61.300 -0.087 0.000 1.347 675 I CB -0.548 37.285 38.000 -0.277 0.000 1.044 675 I HN 0.058 nan 8.210 nan 0.000 0.408 676 T N -1.720 112.782 114.554 -0.086 0.000 2.881 676 T HA -0.210 4.140 4.350 0.000 0.000 0.270 676 T C 1.681 176.443 174.700 0.103 0.000 1.068 676 T CA 1.532 63.627 62.100 -0.008 0.000 1.131 676 T CB -0.727 68.087 68.868 -0.090 0.000 0.871 676 T HN 0.435 nan 8.240 nan 0.000 0.479 677 N N -0.350 118.419 118.700 0.114 0.000 2.142 677 N HA -0.146 4.594 4.740 0.000 0.000 0.186 677 N C 1.792 177.519 175.510 0.362 0.000 1.023 677 N CA 1.292 54.438 53.050 0.159 0.000 0.852 677 N CB -0.333 38.247 38.487 0.155 0.000 0.998 677 N HN 0.609 nan 8.380 nan 0.000 0.424 678 W N 1.998 123.409 121.300 0.185 0.000 2.355 678 W HA -0.032 4.628 4.660 -0.000 0.000 0.309 678 W C 2.171 178.808 176.519 0.196 0.000 1.206 678 W CA 1.048 58.525 57.345 0.220 0.000 1.284 678 W CB -0.454 29.069 29.460 0.106 0.000 1.145 678 W HN 0.022 nan 8.180 nan 0.000 0.502 679 L N -0.915 120.502 121.223 0.323 0.000 2.042 679 L HA -0.213 4.127 4.340 0.000 0.000 0.210 679 L C 2.255 179.143 176.870 0.031 0.000 1.076 679 L CA 1.799 56.713 54.840 0.124 0.000 0.749 679 L CB -1.218 40.934 42.059 0.154 0.000 0.893 679 L HN 0.177 nan 8.230 nan 0.000 0.432 680 W N 0.186 121.433 121.300 -0.088 0.000 2.335 680 W HA -0.281 4.379 4.660 0.000 0.000 0.311 680 W C 2.465 178.860 176.519 -0.207 0.000 1.213 680 W CA 1.580 58.823 57.345 -0.170 0.000 1.274 680 W CB -0.469 28.844 29.460 -0.245 0.000 1.148 680 W HN 0.048 nan 8.180 nan 0.000 0.498 681 Y N 0.056 120.375 120.300 0.032 0.000 2.333 681 Y HA -0.216 4.334 4.550 0.000 0.000 0.290 681 Y C 2.387 178.071 175.900 -0.360 0.000 1.144 681 Y CA 1.691 59.685 58.100 -0.176 0.000 1.228 681 Y CB -0.848 37.566 38.460 -0.076 0.000 0.985 681 Y HN -0.009 nan 8.280 nan 0.000 0.542 682 I N 0.472 120.876 120.570 -0.277 0.000 2.110 682 I HA -0.323 3.847 4.170 0.000 0.000 0.236 682 I C 2.327 178.284 176.117 -0.267 0.000 1.068 682 I CA 1.801 62.893 61.300 -0.347 0.000 1.333 682 I CB -0.434 37.302 38.000 -0.440 0.000 1.054 682 I HN 0.189 nan 8.210 nan 0.000 0.402 683 K N 0.982 121.224 120.400 -0.264 0.000 2.515 683 K HA -0.181 4.139 4.320 0.000 0.000 0.196 683 K C 1.858 178.272 176.600 -0.311 0.000 1.038 683 K CA 1.132 57.274 56.287 -0.242 0.000 0.967 683 K CB -0.063 32.313 32.500 -0.206 0.000 0.780 683 K HN 0.071 nan 8.250 nan 0.000 0.483 684 K N 1.719 121.865 120.400 -0.424 0.000 2.323 684 K HA 0.084 4.404 4.320 0.000 0.000 0.197 684 K C 1.346 177.779 176.600 -0.278 0.000 1.043 684 K CA 0.866 56.865 56.287 -0.478 0.000 0.997 684 K CB 0.388 32.377 32.500 -0.853 0.000 0.807 684 K HN 0.149 nan 8.250 nan 0.000 0.497 685 K N -0.269 120.003 120.400 -0.214 0.000 2.099 685 K HA 0.126 4.446 4.320 0.000 0.000 0.203 685 K C 0.181 176.708 176.600 -0.122 0.000 1.047 685 K CA 0.827 57.030 56.287 -0.141 0.000 0.963 685 K CB 0.340 32.767 32.500 -0.122 0.000 0.759 685 K HN -0.090 nan 8.250 nan 0.000 0.451 686 K N 0.000 120.321 120.400 -0.131 0.000 2.780 686 K HA 0.000 4.320 4.320 0.000 0.000 0.191 686 K CA 0.000 56.226 56.287 -0.102 0.000 0.838 686 K CB 0.000 32.450 32.500 -0.082 0.000 1.064 686 K HN 0.000 nan 8.250 nan 0.000 0.543