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 3kuj_1_B DATA FIRST_RESID 76 DATA SEQUENCE FVPNVHAAEF VPSFL 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 76 F HA 0.000 nan 4.527 nan 0.000 0.279 76 F C 0.000 175.795 175.800 -0.008 0.000 0.967 76 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 76 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 77 V N 7.360 127.074 119.914 -0.333 0.000 2.348 77 V HA 0.418 4.539 4.120 0.002 0.000 0.270 77 V C -1.889 173.795 176.094 -0.683 0.000 1.037 77 V CA -1.413 60.613 62.300 -0.457 0.000 0.872 77 V CB 0.835 32.537 31.823 -0.202 0.000 1.002 77 V HN 0.603 nan 8.190 nan 0.000 0.464 78 P HA 0.126 nan 4.420 nan 0.000 0.268 78 P C -0.468 176.697 177.300 -0.225 0.000 1.204 78 P CA -0.071 62.656 63.100 -0.620 0.000 0.768 78 P CB 0.351 31.788 31.700 -0.438 0.000 0.842 79 N N 2.339 121.001 118.700 -0.064 0.000 2.501 79 N HA 0.079 4.820 4.740 0.002 0.000 0.245 79 N C 0.744 176.269 175.510 0.026 0.000 0.974 79 N CA -0.582 52.452 53.050 -0.027 0.000 0.941 79 N CB 0.621 39.122 38.487 0.024 0.000 1.122 79 N HN 0.102 nan 8.380 nan 0.000 0.507 80 V N 1.212 121.128 119.914 0.003 0.000 3.078 80 V HA -0.071 4.050 4.120 0.002 0.000 0.265 80 V C 1.180 177.388 176.094 0.190 0.000 1.122 80 V CA 1.354 63.698 62.300 0.073 0.000 1.141 80 V CB -1.108 30.747 31.823 0.053 0.000 0.735 80 V HN 0.681 nan 8.190 nan 0.000 0.498 81 H N 0.661 119.741 119.070 0.016 0.000 2.539 81 H HA 0.539 5.095 4.556 0.001 0.000 0.267 81 H C 1.486 176.832 175.328 0.031 0.000 0.982 81 H CA -0.076 55.984 56.048 0.020 0.000 1.146 81 H CB 0.352 30.123 29.762 0.015 0.000 1.382 81 H HN 0.619 nan 8.280 nan 0.000 0.577 82 A N 1.587 124.502 122.820 0.159 0.000 2.531 82 A HA 0.358 4.679 4.320 0.002 0.000 0.236 82 A C 0.571 178.213 177.584 0.097 0.000 1.062 82 A CA 0.025 52.134 52.037 0.120 0.000 0.760 82 A CB -0.033 19.038 19.000 0.118 0.000 0.995 82 A HN 0.406 nan 8.150 nan 0.000 0.501 83 A N 2.139 125.009 122.820 0.084 0.000 2.520 83 A HA 0.350 4.671 4.320 0.002 0.000 0.245 83 A C 0.579 178.216 177.584 0.090 0.000 1.072 83 A CA 0.160 52.238 52.037 0.068 0.000 0.761 83 A CB -0.176 18.859 19.000 0.059 0.000 1.004 83 A HN 0.931 nan 8.150 nan 0.000 0.499 84 E N 1.622 121.866 120.200 0.073 0.000 2.414 84 E HA 0.118 4.469 4.350 0.002 0.000 0.263 84 E C -0.805 175.867 176.600 0.121 0.000 1.000 84 E CA -0.121 56.334 56.400 0.092 0.000 0.914 84 E CB 0.266 29.999 29.700 0.054 0.000 0.948 84 E HN 0.475 nan 8.360 nan 0.000 0.444 85 F N 5.624 125.584 119.950 0.016 0.000 2.444 85 F HA 0.220 4.750 4.527 0.005 0.000 0.360 85 F C -0.802 175.003 175.800 0.008 0.000 1.106 85 F CA -0.565 57.442 58.000 0.011 0.000 1.170 85 F CB 0.606 39.611 39.000 0.010 0.000 1.113 85 F HN 0.138 nan 8.300 nan 0.000 0.521 86 V N 9.009 128.633 119.914 -0.484 0.000 2.385 86 V HA 0.249 4.370 4.120 0.002 0.000 0.269 86 V C -1.807 173.918 176.094 -0.615 0.000 1.043 86 V CA -1.611 60.463 62.300 -0.377 0.000 0.906 86 V CB 0.681 32.360 31.823 -0.240 0.000 0.995 86 V HN 0.623 nan 8.190 nan 0.000 0.467 87 P HA 0.152 nan 4.420 nan 0.000 0.266 87 P C 0.219 177.422 177.300 -0.162 0.000 1.215 87 P CA 0.124 63.111 63.100 -0.188 0.000 0.763 87 P CB 0.966 32.675 31.700 0.015 0.000 0.806 88 S N -0.140 115.465 115.700 -0.159 0.000 2.800 88 S HA 0.200 4.672 4.470 0.002 0.000 0.266 88 S C 0.641 175.210 174.600 -0.052 0.000 1.029 88 S CA -0.540 57.599 58.200 -0.101 0.000 1.302 88 S CB -0.856 62.268 63.200 -0.127 0.000 1.212 88 S HN 0.316 nan 8.310 nan 0.000 0.683 89 F N 2.329 122.265 119.950 -0.024 0.000 2.495 89 F HA 0.773 5.301 4.527 0.002 0.000 0.365 89 F C 0.171 175.977 175.800 0.011 0.000 1.090 89 F CA -0.674 57.334 58.000 0.013 0.000 1.235 89 F CB -0.335 38.700 39.000 0.058 0.000 1.119 89 F HN 0.303 nan 8.300 nan 0.000 0.562 90 L N 0.000 121.228 121.223 0.008 0.000 0.000 90 L HA 0.000 4.341 4.340 0.002 0.000 0.000 90 L CA 0.000 54.844 54.840 0.006 0.000 0.000 90 L CB 0.000 42.059 42.059 -0.001 0.000 0.000 90 L HN 0.000 nan 8.230 nan 0.000 0.000