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 2ws7_1_L DATA FIRST_RESID 2 DATA SEQUENCE VNQHLCGSHL VEALYLVCGE R 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.143 176.094 0.081 0.000 1.182 2 V CA 0.000 62.335 62.300 0.058 0.000 1.235 2 V CB 0.000 31.861 31.823 0.063 0.000 1.184 3 N N 1.822 120.557 118.700 0.058 0.000 2.364 3 N HA -0.163 4.575 4.740 -0.004 0.000 0.183 3 N C 1.502 177.052 175.510 0.066 0.000 1.022 3 N CA 1.620 54.703 53.050 0.056 0.000 0.883 3 N CB 0.025 38.532 38.487 0.033 0.000 0.965 3 N HN 0.847 nan 8.380 nan 0.000 0.438 4 Q N -0.328 119.515 119.800 0.072 0.000 2.049 4 Q HA -0.129 4.208 4.340 -0.004 0.000 0.198 4 Q C 1.968 178.026 176.000 0.096 0.000 0.971 4 Q CA 0.967 56.814 55.803 0.072 0.000 0.833 4 Q CB -0.078 28.698 28.738 0.064 0.000 0.896 4 Q HN 0.534 nan 8.270 nan 0.000 0.434 5 H N 0.336 119.421 119.070 0.025 0.000 2.353 5 H HA -0.116 4.437 4.556 -0.004 0.000 0.300 5 H C 2.073 177.420 175.328 0.030 0.000 1.090 5 H CA 1.498 57.558 56.048 0.021 0.000 1.327 5 H CB 0.069 29.839 29.762 0.013 0.000 1.383 5 H HN 0.282 nan 8.280 nan 0.000 0.508 6 L N -0.080 121.186 121.223 0.073 0.000 2.012 6 L HA -0.241 4.097 4.340 -0.004 0.000 0.210 6 L C 3.283 180.211 176.870 0.096 0.000 1.073 6 L CA 1.306 56.178 54.840 0.052 0.000 0.748 6 L CB -0.793 41.331 42.059 0.108 0.000 0.891 6 L HN 0.426 nan 8.230 nan 0.000 0.431 7 C N 0.779 120.144 119.300 0.108 0.000 2.398 7 C HA -0.176 4.281 4.460 -0.004 0.000 0.276 7 C C 2.925 177.967 174.990 0.087 0.000 1.222 7 C CA 1.081 60.174 59.018 0.124 0.000 1.746 7 C CB -1.372 26.401 27.740 0.055 0.000 2.039 7 C HN 0.669 nan 8.230 nan 0.000 0.470 8 G N -0.332 108.469 108.800 0.001 0.000 2.505 8 G HA2 -0.350 3.607 3.960 -0.004 0.000 0.220 8 G HA3 -0.350 3.607 3.960 -0.004 0.000 0.220 8 G C 1.903 176.757 174.900 -0.077 0.000 1.145 8 G CA 1.616 46.687 45.100 -0.048 0.000 0.761 8 G HN 0.714 nan 8.290 nan 0.000 0.571 9 S N 0.028 115.645 115.700 -0.137 0.000 2.359 9 S HA -0.217 4.251 4.470 -0.004 0.000 0.224 9 S C 2.185 176.677 174.600 -0.179 0.000 1.035 9 S CA 1.757 59.843 58.200 -0.190 0.000 1.018 9 S CB -0.635 62.412 63.200 -0.255 0.000 0.876 9 S HN 0.619 nan 8.310 nan 0.000 0.448 10 H N 0.721 119.765 119.070 -0.043 0.000 2.421 10 H HA -0.000 4.556 4.556 0.001 0.000 0.298 10 H C 2.288 177.610 175.328 -0.011 0.000 1.087 10 H CA 1.404 57.440 56.048 -0.020 0.000 1.330 10 H CB -0.450 29.304 29.762 -0.014 0.000 1.388 10 H HN 0.358 nan 8.280 nan 0.000 0.526 11 L N 1.399 122.675 121.223 0.089 0.000 2.046 11 L HA -0.161 4.176 4.340 -0.004 0.000 0.208 11 L C 2.610 179.502 176.870 0.035 0.000 1.077 11 L CA 1.273 56.144 54.840 0.051 0.000 0.747 11 L CB -0.183 41.894 42.059 0.029 0.000 0.896 11 L HN 0.153 nan 8.230 nan 0.000 0.432 12 V N -3.448 116.472 119.914 0.009 0.000 2.453 12 V HA -0.136 3.982 4.120 -0.004 0.000 0.247 12 V C 2.338 178.460 176.094 0.048 0.000 1.048 12 V CA 1.118 63.426 62.300 0.014 0.000 1.049 12 V CB -0.704 31.104 31.823 -0.026 0.000 0.672 12 V HN 0.332 nan 8.190 nan 0.000 0.457 13 E N 1.454 121.671 120.200 0.028 0.000 2.072 13 E HA -0.086 4.261 4.350 -0.004 0.000 0.191 13 E C 2.433 179.103 176.600 0.116 0.000 0.985 13 E CA 1.683 58.126 56.400 0.071 0.000 0.801 13 E CB -0.654 29.062 29.700 0.026 0.000 0.750 13 E HN 0.661 nan 8.360 nan 0.000 0.452 14 A N 1.127 123.999 122.820 0.086 0.000 1.908 14 A HA -0.145 4.172 4.320 -0.004 0.000 0.218 14 A C 2.387 180.010 177.584 0.066 0.000 1.181 14 A CA 1.161 53.241 52.037 0.072 0.000 0.627 14 A CB -0.700 18.336 19.000 0.059 0.000 0.818 14 A HN 0.186 nan 8.150 nan 0.000 0.445 15 L N -2.264 119.003 121.223 0.073 0.000 2.109 15 L HA -0.149 4.188 4.340 -0.004 0.000 0.207 15 L C 2.533 179.458 176.870 0.092 0.000 1.086 15 L CA 1.424 56.303 54.840 0.065 0.000 0.760 15 L CB -0.554 41.539 42.059 0.057 0.000 0.910 15 L HN 0.587 nan 8.230 nan 0.000 0.437 16 Y N 1.611 121.909 120.300 -0.004 0.000 2.128 16 Y HA -0.284 4.263 4.550 -0.005 0.000 0.284 16 Y C 2.189 178.088 175.900 -0.003 0.000 1.154 16 Y CA 2.130 60.227 58.100 -0.005 0.000 1.149 16 Y CB -0.184 38.271 38.460 -0.009 0.000 0.976 16 Y HN 0.165 nan 8.280 nan 0.000 0.505 17 L N -2.630 118.557 121.223 -0.061 0.000 2.375 17 L HA 0.136 4.473 4.340 -0.004 0.000 0.215 17 L C 1.863 178.669 176.870 -0.106 0.000 1.108 17 L CA 0.900 55.645 54.840 -0.158 0.000 0.830 17 L CB -1.312 40.727 42.059 -0.034 0.000 0.959 17 L HN -0.024 nan 8.230 nan 0.000 0.457 18 V N -0.741 119.142 119.914 -0.051 0.000 2.488 18 V HA -0.189 3.928 4.120 -0.004 0.000 0.246 18 V C 2.422 178.484 176.094 -0.053 0.000 1.046 18 V CA 1.707 63.984 62.300 -0.038 0.000 1.053 18 V CB -0.215 31.602 31.823 -0.011 0.000 0.679 18 V HN 0.672 nan 8.190 nan 0.000 0.458 19 C N -0.827 118.436 119.300 -0.062 0.000 2.519 19 C HA 0.532 4.989 4.460 -0.004 0.000 0.281 19 C C 1.726 176.659 174.990 -0.095 0.000 1.331 19 C CA 0.512 59.495 59.018 -0.057 0.000 1.725 19 C CB -0.573 27.153 27.740 -0.023 0.000 2.079 19 C HN 0.815 nan 8.230 nan 0.000 0.496 20 G N 0.967 109.657 108.800 -0.184 0.000 2.594 20 G HA2 -0.032 3.926 3.960 -0.004 0.000 0.217 20 G HA3 -0.032 3.926 3.960 -0.004 0.000 0.217 20 G C -0.830 173.923 174.900 -0.245 0.000 1.163 20 G CA 0.162 45.131 45.100 -0.218 0.000 1.074 20 G HN 0.553 nan 8.290 nan 0.000 0.589 21 E N 1.150 121.288 120.200 -0.103 0.000 2.244 21 E HA 0.794 5.142 4.350 -0.004 0.000 0.260 21 E C -0.423 176.197 176.600 0.033 0.000 0.884 21 E CA -0.697 55.704 56.400 0.001 0.000 0.777 21 E CB 2.226 31.945 29.700 0.032 0.000 1.197 21 E HN 0.681 nan 8.360 nan 0.000 0.416 22 R N 0.000 120.539 120.500 0.065 0.000 2.786 22 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 22 R CA 0.000 56.129 56.100 0.049 0.000 0.921 22 R CB 0.000 30.317 30.300 0.028 0.000 0.687 22 R HN 0.000 nan 8.270 nan 0.000 0.535