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 1un0_1_C DATA FIRST_RESID 36 DATA SEQUENCE MNRRKIAMPK RRMAFK 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 36 M HA 0.000 nan 4.480 nan 0.000 0.227 36 M C 0.000 176.298 176.300 -0.003 0.000 1.140 36 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 36 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 37 N N 0.439 119.137 118.700 -0.003 0.000 2.271 37 N HA 0.312 5.052 4.740 0.000 0.000 0.267 37 N C -0.492 175.017 175.510 -0.002 0.000 0.987 37 N CA 0.515 53.564 53.050 -0.002 0.000 0.824 37 N CB 1.493 39.980 38.487 -0.001 0.000 1.775 37 N HN 0.125 nan 8.380 nan 0.000 0.728 38 R N 1.128 121.627 120.500 -0.003 0.000 2.502 38 R HA 0.416 4.756 4.340 0.000 0.000 0.298 38 R C -0.858 175.439 176.300 -0.004 0.000 1.018 38 R CA -0.765 55.334 56.100 -0.002 0.000 0.899 38 R CB 1.755 32.055 30.300 -0.001 0.000 1.181 38 R HN -0.050 nan 8.270 nan 0.000 0.444 39 R N 1.581 122.078 120.500 -0.005 0.000 2.827 39 R HA 0.119 4.459 4.340 0.000 0.000 0.269 39 R C 0.517 176.813 176.300 -0.007 0.000 1.048 39 R CA -0.374 55.721 56.100 -0.008 0.000 1.173 39 R CB 0.173 30.468 30.300 -0.007 0.000 1.070 39 R HN 0.245 nan 8.270 nan 0.000 0.498 40 K N 1.010 121.403 120.400 -0.011 0.000 2.180 40 K HA 0.088 4.408 4.320 0.000 0.000 0.251 40 K C 1.486 178.085 176.600 -0.003 0.000 1.014 40 K CA 0.068 56.350 56.287 -0.009 0.000 0.913 40 K CB 0.137 32.625 32.500 -0.020 0.000 1.008 40 K HN 0.482 nan 8.250 nan 0.000 0.490 41 I N 0.751 121.323 120.570 0.005 0.000 2.264 41 I HA -0.205 3.965 4.170 0.000 0.000 0.248 41 I C 0.716 176.838 176.117 0.008 0.000 1.111 41 I CA 1.415 62.720 61.300 0.009 0.000 1.382 41 I CB -0.155 37.855 38.000 0.018 0.000 1.060 41 I HN 0.500 nan 8.210 nan 0.000 0.418 42 A N -0.477 122.346 122.820 0.005 0.000 2.547 42 A HA 0.456 4.776 4.320 0.000 0.000 0.297 42 A C 0.450 178.028 177.584 -0.011 0.000 1.056 42 A CA -0.621 51.418 52.037 0.003 0.000 0.688 42 A CB 1.147 20.157 19.000 0.017 0.000 1.282 42 A HN 0.160 nan 8.150 nan 0.000 0.400 43 M N 3.203 122.793 119.600 -0.016 0.000 2.059 43 M HA 0.008 4.488 4.480 0.000 0.000 0.259 43 M C -0.688 175.586 176.300 -0.044 0.000 1.072 43 M CA 2.633 57.914 55.300 -0.033 0.000 1.117 43 M CB -1.263 31.321 32.600 -0.028 0.000 1.320 43 M HN 0.630 nan 8.290 nan 0.000 0.408 44 P HA -0.333 nan 4.420 nan 0.000 0.258 44 P C -0.731 176.528 177.300 -0.069 0.000 0.859 44 P CA 1.679 64.773 63.100 -0.010 0.000 1.089 44 P CB -0.698 31.020 31.700 0.029 0.000 0.803 45 K N 0.544 120.876 120.400 -0.114 0.000 4.462 45 K HA -0.208 4.112 4.320 0.000 0.000 0.278 45 K C 0.292 176.795 176.600 -0.161 0.000 0.789 45 K CA 1.143 57.213 56.287 -0.362 0.000 0.765 45 K CB -0.926 31.285 32.500 -0.482 0.000 1.839 45 K HN 0.393 nan 8.250 nan 0.000 0.418 46 R N 0.593 121.067 120.500 -0.044 0.000 2.711 46 R HA 0.242 4.582 4.340 0.000 0.000 0.284 46 R C 1.391 177.711 176.300 0.033 0.000 0.968 46 R CA -0.791 55.301 56.100 -0.012 0.000 0.924 46 R CB 1.213 31.519 30.300 0.011 0.000 1.162 46 R HN 0.295 nan 8.270 nan 0.000 0.465 47 R N 2.144 122.659 120.500 0.024 0.000 2.103 47 R HA -0.171 4.169 4.340 0.000 0.000 0.242 47 R C 1.668 178.012 176.300 0.073 0.000 1.142 47 R CA 1.989 58.120 56.100 0.052 0.000 0.960 47 R CB 0.076 30.394 30.300 0.030 0.000 0.858 47 R HN 0.554 nan 8.270 nan 0.000 0.439 48 M N -1.249 118.383 119.600 0.054 0.000 2.288 48 M HA 0.108 4.588 4.480 0.000 0.000 0.266 48 M C 2.024 178.360 176.300 0.059 0.000 1.072 48 M CA 1.593 56.922 55.300 0.048 0.000 1.132 48 M CB -0.699 31.919 32.600 0.031 0.000 1.386 48 M HN 0.183 nan 8.290 nan 0.000 0.432 49 A N 0.031 122.899 122.820 0.080 0.000 1.973 49 A HA 0.183 4.503 4.320 0.000 0.000 0.210 49 A C 0.792 178.458 177.584 0.137 0.000 1.200 49 A CA -0.362 51.727 52.037 0.086 0.000 0.707 49 A CB -0.453 18.592 19.000 0.076 0.000 0.862 49 A HN 0.339 nan 8.150 nan 0.000 0.461 50 F N 2.053 122.003 119.950 -0.000 0.000 2.602 50 F HA 0.319 4.846 4.527 -0.000 0.000 0.385 50 F C 0.972 176.772 175.800 -0.000 0.000 1.063 50 F CA 0.339 58.339 58.000 -0.000 0.000 1.233 50 F CB -0.350 38.650 39.000 -0.000 0.000 1.067 50 F HN 0.528 nan 8.300 nan 0.000 0.564 51 K N 0.000 120.138 120.400 -0.437 0.000 2.780 51 K HA 0.000 4.320 4.320 0.000 0.000 0.191 51 K CA 0.000 55.990 56.287 -0.496 0.000 0.838 51 K CB 0.000 31.949 32.500 -0.918 0.000 1.064 51 K HN 0.000 nan 8.250 nan 0.000 0.543