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 1ssb_1_B DATA FIRST_RESID 114 DATA SEQUENCE PYVPVHYDAS V 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 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P C 0.000 177.402 177.300 0.171 0.000 1.155 114 P CA 0.000 63.149 63.100 0.082 0.000 0.800 114 P CB 0.000 31.733 31.700 0.055 0.000 0.726 115 Y N 2.864 123.162 120.300 -0.004 0.000 2.326 115 Y HA 0.555 5.106 4.550 0.000 0.000 0.329 115 Y C -0.338 175.558 175.900 -0.006 0.000 0.973 115 Y CA -1.493 56.604 58.100 -0.005 0.000 1.162 115 Y CB 1.613 40.071 38.460 -0.003 0.000 1.147 115 Y HN 0.088 nan 8.280 nan 0.000 0.456 116 V N 3.900 123.778 119.914 -0.059 0.000 2.914 116 V HA 0.796 4.916 4.120 0.000 0.000 0.314 116 V C -2.547 173.436 176.094 -0.186 0.000 1.084 116 V CA -2.378 59.863 62.300 -0.098 0.000 0.963 116 V CB 1.464 33.262 31.823 -0.041 0.000 1.025 116 V HN 0.664 nan 8.190 nan 0.000 0.432 117 P HA 0.381 nan 4.420 nan 0.000 0.271 117 P C -0.058 177.151 177.300 -0.151 0.000 1.216 117 P CA -0.001 63.013 63.100 -0.144 0.000 0.776 117 P CB 2.010 33.663 31.700 -0.079 0.000 0.881 118 V N 1.526 121.317 119.914 -0.204 0.000 3.426 118 V HA 0.140 4.260 4.120 0.000 0.000 0.279 118 V C -0.162 175.533 176.094 -0.666 0.000 1.544 118 V CA 0.357 62.432 62.300 -0.375 0.000 1.017 118 V CB -0.126 31.502 31.823 -0.325 0.000 0.821 118 V HN 0.647 nan 8.190 nan 0.000 0.432 119 H N -1.221 117.846 119.070 -0.004 0.000 3.046 119 H HA 0.315 4.871 4.556 -0.000 0.000 0.363 119 H C -1.786 173.573 175.328 0.053 0.000 1.203 119 H CA -0.601 55.463 56.048 0.027 0.000 1.169 119 H CB 1.799 31.566 29.762 0.008 0.000 1.851 119 H HN 0.133 nan 8.280 nan 0.000 0.546 120 Y N 1.922 122.281 120.300 0.097 0.000 2.367 120 Y HA 0.122 4.672 4.550 0.000 0.000 0.342 120 Y C 0.589 176.514 175.900 0.043 0.000 0.979 120 Y CA -0.098 58.027 58.100 0.042 0.000 1.161 120 Y CB 0.774 39.247 38.460 0.022 0.000 1.155 120 Y HN 0.641 nan 8.280 nan 0.000 0.503 121 D N 3.733 123.932 120.400 -0.335 0.000 2.216 121 D HA 0.370 5.010 4.640 0.000 0.000 0.208 121 D C -0.214 175.940 176.300 -0.243 0.000 0.960 121 D CA 1.482 55.360 54.000 -0.203 0.000 0.861 121 D CB 0.414 41.120 40.800 -0.156 0.000 0.985 121 D HN 0.741 nan 8.370 nan 0.000 0.493 122 A N -1.671 120.815 122.820 -0.557 0.000 2.395 122 A HA 0.455 4.776 4.320 0.000 0.000 0.297 122 A C -1.174 176.247 177.584 -0.271 0.000 0.966 122 A CA -0.615 51.300 52.037 -0.204 0.000 0.570 122 A CB 0.045 19.003 19.000 -0.070 0.000 1.447 122 A HN -0.108 nan 8.150 nan 0.000 0.511 123 S N -0.289 115.427 115.700 0.026 0.000 2.509 123 S HA 0.673 5.143 4.470 0.000 0.000 0.297 123 S C 0.383 174.995 174.600 0.020 0.000 1.118 123 S CA 0.510 58.754 58.200 0.073 0.000 1.074 123 S CB 1.266 64.546 63.200 0.133 0.000 1.038 123 S HN 2.377 nan 8.310 nan 0.000 0.498 124 V N 0.000 119.921 119.914 0.011 0.000 0.000 124 V HA 0.000 4.120 4.120 0.000 0.000 0.000 124 V CA 0.000 62.302 62.300 0.004 0.000 0.000 124 V CB 0.000 31.831 31.823 0.013 0.000 0.000 124 V HN 0.000 nan 8.190 nan 0.000 0.000