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 1ssa_1_B DATA FIRST_RESID 114 DATA SEQUENCE PYVPVHLDAS 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 0.000 177.396 177.300 0.160 0.000 1.155 114 P CA 0.000 63.146 63.100 0.077 0.000 0.800 114 P CB 0.000 31.732 31.700 0.053 0.000 0.726 115 Y N 1.735 122.029 120.300 -0.010 0.000 2.341 115 Y HA 0.664 5.214 4.550 0.000 0.000 0.340 115 Y C -0.271 175.620 175.900 -0.016 0.000 0.997 115 Y CA -1.428 56.664 58.100 -0.013 0.000 1.149 115 Y CB 1.056 39.510 38.460 -0.009 0.000 1.171 115 Y HN 0.004 nan 8.280 nan 0.000 0.494 116 V N 7.844 127.718 119.914 -0.067 0.000 2.876 116 V HA 0.545 4.665 4.120 -0.000 0.000 0.312 116 V C -2.222 173.763 176.094 -0.182 0.000 1.085 116 V CA -2.278 59.963 62.300 -0.098 0.000 0.945 116 V CB 2.245 34.041 31.823 -0.045 0.000 1.017 116 V HN 0.726 nan 8.190 nan 0.000 0.428 117 P HA 0.218 nan 4.420 nan 0.000 0.265 117 P C -0.023 177.174 177.300 -0.171 0.000 1.193 117 P CA 0.279 63.286 63.100 -0.154 0.000 0.765 117 P CB 1.105 32.748 31.700 -0.095 0.000 0.823 118 V N 1.637 121.409 119.914 -0.236 0.000 3.497 118 V HA 0.129 4.249 4.120 -0.000 0.000 0.272 118 V C -0.186 175.585 176.094 -0.538 0.000 1.474 118 V CA 0.493 62.563 62.300 -0.383 0.000 1.025 118 V CB -0.085 31.496 31.823 -0.404 0.000 0.820 118 V HN 0.616 nan 8.190 nan 0.000 0.437 119 H N -0.596 118.442 119.070 -0.054 0.000 3.046 119 H HA 0.456 5.012 4.556 -0.000 0.000 0.363 119 H C -1.457 173.848 175.328 -0.038 0.000 1.203 119 H CA -0.772 55.252 56.048 -0.040 0.000 1.169 119 H CB 2.282 32.023 29.762 -0.035 0.000 1.851 119 H HN 0.019 nan 8.280 nan 0.000 0.546 120 L N 2.282 123.576 121.223 0.118 0.000 2.283 120 L HA 0.213 4.553 4.340 -0.000 0.000 0.281 120 L C 0.918 177.811 176.870 0.039 0.000 1.033 120 L CA 0.046 54.915 54.840 0.049 0.000 0.848 120 L CB 0.582 42.658 42.059 0.028 0.000 1.226 120 L HN 0.659 nan 8.230 nan 0.000 0.429 121 D N 3.251 123.669 120.400 0.030 0.000 2.149 121 D HA 0.279 4.919 4.640 -0.000 0.000 0.201 121 D C 0.328 176.629 176.300 0.001 0.000 0.972 121 D CA 1.346 55.352 54.000 0.010 0.000 0.835 121 D CB 0.479 41.286 40.800 0.012 0.000 0.966 121 D HN 0.684 nan 8.370 nan 0.000 0.476 122 A N -1.689 121.133 122.820 0.004 0.000 2.456 122 A HA 0.587 4.907 4.320 -0.000 0.000 0.294 122 A C -1.363 176.223 177.584 0.002 0.000 1.057 122 A CA -0.699 51.338 52.037 0.001 0.000 0.623 122 A CB 0.862 19.862 19.000 -0.000 0.000 1.338 122 A HN -0.045 nan 8.150 nan 0.000 0.464 123 S N -0.384 115.317 115.700 0.001 0.000 2.526 123 S HA 0.716 5.186 4.470 -0.000 0.000 0.293 123 S C 0.135 174.736 174.600 0.001 0.000 1.092 123 S CA 0.206 58.407 58.200 0.001 0.000 0.980 123 S CB 1.421 64.622 63.200 0.001 0.000 1.048 123 S HN 2.342 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.915 119.914 0.002 0.000 0.000 124 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 124 V CA 0.000 62.301 62.300 0.002 0.000 0.000 124 V CB 0.000 31.824 31.823 0.002 0.000 0.000 124 V HN 0.000 nan 8.190 nan 0.000 0.000