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 1pid_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFF 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.794 175.800 -0.011 0.000 0.967 1 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 1 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 2 V N 4.072 123.944 119.914 -0.071 0.000 2.599 2 V HA 0.572 4.693 4.120 0.002 0.000 0.300 2 V C -0.340 175.832 176.094 0.130 0.000 1.034 2 V CA 1.005 63.302 62.300 -0.004 0.000 1.115 2 V CB 0.759 32.533 31.823 -0.082 0.000 0.934 2 V HN 0.986 nan 8.190 nan 0.000 0.485 3 N N 2.482 121.259 118.700 0.129 0.000 3.020 3 N HA 0.368 5.109 4.740 0.002 0.000 0.248 3 N C -0.206 175.330 175.510 0.044 0.000 1.480 3 N CA -0.900 52.242 53.050 0.153 0.000 0.874 3 N CB 1.308 39.956 38.487 0.268 0.000 1.433 3 N HN 0.419 nan 8.380 nan 0.000 0.530 4 Q N -0.623 119.150 119.800 -0.045 0.000 2.282 4 Q HA 0.146 4.487 4.340 0.002 0.000 0.206 4 Q C -0.587 175.238 176.000 -0.291 0.000 0.878 4 Q CA 0.137 55.834 55.803 -0.177 0.000 0.944 4 Q CB 0.107 28.708 28.738 -0.228 0.000 1.100 4 Q HN 0.552 nan 8.270 nan 0.000 0.509 5 H N 0.612 119.696 119.070 0.023 0.000 2.562 5 H HA 0.250 4.807 4.556 0.001 0.000 0.314 5 H C -0.536 174.804 175.328 0.019 0.000 1.079 5 H CA -0.481 55.578 56.048 0.018 0.000 1.349 5 H CB 1.533 31.304 29.762 0.015 0.000 1.432 5 H HN -0.021 nan 8.280 nan 0.000 0.479 6 L N 4.558 125.847 121.223 0.109 0.000 2.316 6 L HA 0.340 4.681 4.340 0.002 0.000 0.280 6 L C -0.976 175.952 176.870 0.097 0.000 1.006 6 L CA -0.233 54.657 54.840 0.083 0.000 0.836 6 L CB 0.370 42.454 42.059 0.043 0.000 1.221 6 L HN 0.619 nan 8.230 nan 0.000 0.418 7 C N 2.679 122.054 119.300 0.125 0.000 3.044 7 C HA 0.926 5.387 4.460 0.002 0.000 0.315 7 C C 1.162 176.220 174.990 0.113 0.000 1.320 7 C CA -0.058 59.025 59.018 0.108 0.000 1.582 7 C CB 0.888 28.686 27.740 0.096 0.000 2.039 7 C HN 1.192 nan 8.230 nan 0.000 0.466 8 G N 2.076 110.902 108.800 0.044 0.000 2.634 8 G HA2 -0.344 3.617 3.960 0.002 0.000 0.309 8 G HA3 -0.344 3.617 3.960 0.002 0.000 0.309 8 G C 1.296 176.153 174.900 -0.072 0.000 1.265 8 G CA 1.508 46.601 45.100 -0.013 0.000 0.998 8 G HN 1.755 nan 8.290 nan 0.000 0.551 9 S N -0.628 114.954 115.700 -0.196 0.000 2.419 9 S HA -0.158 4.313 4.470 0.002 0.000 0.233 9 S C 1.810 176.257 174.600 -0.254 0.000 1.016 9 S CA 2.097 60.153 58.200 -0.240 0.000 0.974 9 S CB -0.549 62.483 63.200 -0.280 0.000 0.786 9 S HN 0.756 nan 8.310 nan 0.000 0.492 10 H N 0.657 119.728 119.070 0.002 0.000 2.428 10 H HA 0.133 4.690 4.556 0.001 0.000 0.296 10 H C 2.162 177.485 175.328 -0.008 0.000 1.062 10 H CA 1.203 57.252 56.048 0.001 0.000 1.350 10 H CB -0.478 29.289 29.762 0.009 0.000 1.403 10 H HN 0.388 nan 8.280 nan 0.000 0.533 11 L N 1.021 122.293 121.223 0.082 0.000 2.027 11 L HA -0.109 4.232 4.340 0.002 0.000 0.206 11 L C 2.313 179.152 176.870 -0.051 0.000 1.074 11 L CA 1.157 56.007 54.840 0.016 0.000 0.745 11 L CB -0.776 41.287 42.059 0.007 0.000 0.898 11 L HN -0.053 nan 8.230 nan 0.000 0.433 12 V N -0.168 119.716 119.914 -0.051 0.000 2.343 12 V HA -0.264 3.857 4.120 0.002 0.000 0.247 12 V C 2.511 178.602 176.094 -0.006 0.000 1.051 12 V CA 1.943 64.204 62.300 -0.065 0.000 1.036 12 V CB -0.746 31.092 31.823 0.026 0.000 0.654 12 V HN 0.493 nan 8.190 nan 0.000 0.451 13 E N 0.455 120.661 120.200 0.010 0.000 2.051 13 E HA -0.213 4.138 4.350 0.002 0.000 0.192 13 E C 2.359 179.010 176.600 0.084 0.000 0.991 13 E CA 1.391 57.820 56.400 0.048 0.000 0.799 13 E CB -0.358 29.365 29.700 0.038 0.000 0.748 13 E HN 0.604 nan 8.360 nan 0.000 0.449 14 A N 1.097 123.944 122.820 0.045 0.000 1.877 14 A HA -0.175 4.146 4.320 0.002 0.000 0.216 14 A C 2.149 179.733 177.584 -0.000 0.000 1.186 14 A CA 1.020 53.074 52.037 0.028 0.000 0.620 14 A CB -0.554 18.453 19.000 0.012 0.000 0.822 14 A HN 0.173 nan 8.150 nan 0.000 0.443 15 L N -1.758 119.416 121.223 -0.081 0.000 2.046 15 L HA -0.147 4.194 4.340 0.002 0.000 0.208 15 L C 2.297 179.140 176.870 -0.046 0.000 1.077 15 L CA 2.105 56.828 54.840 -0.195 0.000 0.747 15 L CB -1.021 40.689 42.059 -0.582 0.000 0.896 15 L HN 0.550 nan 8.230 nan 0.000 0.432 16 Y N -0.887 119.382 120.300 -0.051 0.000 2.128 16 Y HA -0.270 4.283 4.550 0.005 0.000 0.284 16 Y C 2.355 178.292 175.900 0.061 0.000 1.154 16 Y CA 1.811 59.980 58.100 0.115 0.000 1.149 16 Y CB -0.038 38.497 38.460 0.126 0.000 0.976 16 Y HN 0.080 nan 8.280 nan 0.000 0.505 17 L N -0.537 120.792 121.223 0.176 0.000 2.131 17 L HA -0.107 4.234 4.340 0.002 0.000 0.206 17 L C 2.569 179.446 176.870 0.011 0.000 1.087 17 L CA 1.609 56.499 54.840 0.084 0.000 0.767 17 L CB -1.182 40.938 42.059 0.102 0.000 0.917 17 L HN 0.391 nan 8.230 nan 0.000 0.441 18 V N -3.378 116.540 119.914 0.007 0.000 2.453 18 V HA -0.187 3.934 4.120 0.002 0.000 0.247 18 V C 2.361 178.441 176.094 -0.024 0.000 1.048 18 V CA 1.257 63.551 62.300 -0.010 0.000 1.049 18 V CB -0.802 31.014 31.823 -0.012 0.000 0.672 18 V HN 0.396 nan 8.190 nan 0.000 0.457 19 C N 1.063 120.349 119.300 -0.024 0.000 2.446 19 C HA 0.417 4.878 4.460 0.002 0.000 0.279 19 C C 2.310 177.253 174.990 -0.079 0.000 1.366 19 C CA 0.383 59.386 59.018 -0.025 0.000 1.763 19 C CB -1.553 26.212 27.740 0.042 0.000 1.929 19 C HN 1.078 nan 8.230 nan 0.000 0.509 20 G N 1.956 110.674 108.800 -0.137 0.000 2.634 20 G HA2 -0.426 3.535 3.960 0.002 0.000 0.309 20 G HA3 -0.426 3.535 3.960 0.002 0.000 0.309 20 G C 0.860 175.638 174.900 -0.202 0.000 1.265 20 G CA 1.035 46.025 45.100 -0.184 0.000 0.998 20 G HN 0.650 nan 8.290 nan 0.000 0.551 21 E N 0.634 120.750 120.200 -0.140 0.000 2.265 21 E HA -0.053 4.298 4.350 0.002 0.000 0.196 21 E C 2.334 178.862 176.600 -0.120 0.000 0.996 21 E CA 1.317 57.642 56.400 -0.125 0.000 0.832 21 E CB -0.191 29.460 29.700 -0.083 0.000 0.756 21 E HN 0.608 nan 8.360 nan 0.000 0.491 22 R N 1.101 121.539 120.500 -0.103 0.000 2.091 22 R HA 0.003 4.344 4.340 0.002 0.000 0.238 22 R C 1.301 177.522 176.300 -0.132 0.000 1.136 22 R CA 0.984 57.030 56.100 -0.089 0.000 0.959 22 R CB -0.826 29.441 30.300 -0.055 0.000 0.856 22 R HN 0.345 nan 8.270 nan 0.000 0.437 23 G N 0.132 108.827 108.800 -0.174 0.000 2.760 23 G HA2 -0.262 3.699 3.960 0.002 0.000 0.246 23 G HA3 -0.262 3.699 3.960 0.002 0.000 0.246 23 G C 0.035 174.825 174.900 -0.183 0.000 1.359 23 G CA -0.028 44.882 45.100 -0.315 0.000 0.861 23 G HN 0.447 nan 8.290 nan 0.000 0.541 24 F N -1.740 117.975 119.950 -0.391 0.000 2.899 24 F HA 0.677 5.204 4.527 0.000 0.000 0.337 24 F C 0.156 175.910 175.800 -0.076 0.000 1.129 24 F CA -0.238 57.649 58.000 -0.188 0.000 1.128 24 F CB -0.104 38.843 39.000 -0.089 0.000 1.154 24 F HN 1.008 nan 8.300 nan 0.000 0.531 25 F N 0.000 119.806 119.950 -0.241 0.000 0.000 25 F HA 0.000 4.527 4.527 0.000 0.000 0.000 25 F CA 0.000 57.916 58.000 -0.141 0.000 0.000 25 F CB 0.000 38.897 39.000 -0.172 0.000 0.000 25 F HN 0.000 nan 8.300 nan 0.000 0.000