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 2oly_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTP 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 0.000 175.841 175.800 0.069 0.000 0.967 1 F CA 0.000 58.021 58.000 0.036 0.000 1.383 1 F CB 0.000 39.015 39.000 0.026 0.000 1.145 2 V N 0.920 121.001 119.914 0.279 0.000 2.287 2 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 2 V C 1.937 178.152 176.094 0.201 0.000 1.053 2 V CA 2.533 64.956 62.300 0.206 0.000 1.027 2 V CB -0.667 31.242 31.823 0.143 0.000 0.646 2 V HN 0.684 nan 8.190 nan 0.000 0.447 3 N N 0.240 119.042 118.700 0.171 0.000 2.060 3 N HA -0.239 4.501 4.740 -0.000 0.000 0.195 3 N C 1.905 177.493 175.510 0.129 0.000 1.028 3 N CA 1.734 54.862 53.050 0.131 0.000 0.861 3 N CB -0.459 38.095 38.487 0.112 0.000 1.029 3 N HN 0.535 nan 8.380 nan 0.000 0.428 4 Q N -0.421 119.468 119.800 0.148 0.000 2.084 4 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 4 Q C 1.944 178.031 176.000 0.144 0.000 0.978 4 Q CA 1.270 57.146 55.803 0.120 0.000 0.844 4 Q CB -0.590 28.197 28.738 0.081 0.000 0.898 4 Q HN 0.573 nan 8.270 nan 0.000 0.426 5 H N 0.136 119.245 119.070 0.065 0.000 2.319 5 H HA -0.052 4.504 4.556 0.000 0.000 0.299 5 H C 1.565 176.931 175.328 0.063 0.000 1.092 5 H CA 1.664 57.746 56.048 0.057 0.000 1.302 5 H CB -0.162 29.629 29.762 0.050 0.000 1.373 5 H HN 0.177 nan 8.280 nan 0.000 0.497 6 L N -1.014 120.236 121.223 0.045 0.000 2.056 6 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 6 L C 3.013 179.942 176.870 0.099 0.000 1.078 6 L CA 1.149 56.007 54.840 0.028 0.000 0.749 6 L CB -0.815 41.298 42.059 0.090 0.000 0.901 6 L HN 0.467 nan 8.230 nan 0.000 0.433 7 C N 0.877 120.226 119.300 0.082 0.000 2.413 7 C HA -0.142 4.317 4.460 -0.000 0.000 0.276 7 C C 2.934 177.974 174.990 0.083 0.000 1.236 7 C CA 1.114 60.181 59.018 0.082 0.000 1.735 7 C CB -1.298 26.478 27.740 0.061 0.000 2.031 7 C HN 0.646 nan 8.230 nan 0.000 0.474 8 G N -0.597 108.231 108.800 0.047 0.000 2.442 8 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 8 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 8 G C 1.919 176.731 174.900 -0.147 0.000 1.141 8 G CA 1.340 46.450 45.100 0.016 0.000 0.763 8 G HN 0.655 nan 8.290 nan 0.000 0.554 9 S N -0.231 115.360 115.700 -0.182 0.000 2.370 9 S HA -0.176 4.293 4.470 -0.000 0.000 0.226 9 S C 2.149 176.592 174.600 -0.261 0.000 1.033 9 S CA 1.591 59.628 58.200 -0.272 0.000 1.011 9 S CB -0.501 62.508 63.200 -0.318 0.000 0.852 9 S HN 0.611 nan 8.310 nan 0.000 0.457 10 H N 0.483 119.483 119.070 -0.117 0.000 2.395 10 H HA 0.105 4.661 4.556 -0.000 0.000 0.299 10 H C 2.259 177.533 175.328 -0.090 0.000 1.070 10 H CA 1.301 57.297 56.048 -0.085 0.000 1.356 10 H CB -0.294 29.434 29.762 -0.057 0.000 1.401 10 H HN 0.357 nan 8.280 nan 0.000 0.524 11 L N 0.295 121.533 121.223 0.025 0.000 2.012 11 L HA -0.180 4.159 4.340 -0.000 0.000 0.210 11 L C 2.633 179.419 176.870 -0.141 0.000 1.073 11 L CA 0.848 55.676 54.840 -0.021 0.000 0.748 11 L CB -0.311 41.782 42.059 0.057 0.000 0.891 11 L HN 0.071 nan 8.230 nan 0.000 0.431 12 V N -0.462 119.312 119.914 -0.233 0.000 2.407 12 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 12 V C 2.466 178.456 176.094 -0.173 0.000 1.055 12 V CA 1.525 63.657 62.300 -0.281 0.000 1.049 12 V CB -0.439 31.205 31.823 -0.299 0.000 0.662 12 V HN 0.439 nan 8.190 nan 0.000 0.455 13 E N 0.469 120.597 120.200 -0.121 0.000 2.106 13 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 13 E C 2.295 178.894 176.600 -0.002 0.000 0.984 13 E CA 1.443 57.818 56.400 -0.042 0.000 0.806 13 E CB -0.701 28.950 29.700 -0.081 0.000 0.750 13 E HN 0.577 nan 8.360 nan 0.000 0.458 14 A N 0.982 123.768 122.820 -0.056 0.000 1.898 14 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 14 A C 2.370 179.875 177.584 -0.132 0.000 1.181 14 A CA 0.948 52.951 52.037 -0.056 0.000 0.620 14 A CB -0.659 18.316 19.000 -0.042 0.000 0.819 14 A HN 0.193 nan 8.150 nan 0.000 0.442 15 L N -2.074 118.972 121.223 -0.295 0.000 2.046 15 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 15 L C 2.563 179.161 176.870 -0.452 0.000 1.077 15 L CA 1.708 56.228 54.840 -0.533 0.000 0.747 15 L CB -0.687 40.684 42.059 -1.147 0.000 0.896 15 L HN 0.578 nan 8.230 nan 0.000 0.432 16 Y N 0.833 120.898 120.300 -0.392 0.000 2.114 16 Y HA -0.298 4.251 4.550 -0.002 0.000 0.282 16 Y C 2.325 178.239 175.900 0.022 0.000 1.165 16 Y CA 1.706 59.831 58.100 0.042 0.000 1.148 16 Y CB -0.234 38.290 38.460 0.108 0.000 0.972 16 Y HN 0.001 nan 8.280 nan 0.000 0.504 17 L N -1.458 119.752 121.223 -0.023 0.000 2.056 17 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 17 L C 2.369 179.173 176.870 -0.109 0.000 1.078 17 L CA 1.082 55.878 54.840 -0.074 0.000 0.749 17 L CB -0.760 41.314 42.059 0.025 0.000 0.901 17 L HN 0.116 nan 8.230 nan 0.000 0.433 18 V N -0.814 119.045 119.914 -0.091 0.000 2.358 18 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 18 V C 2.390 178.445 176.094 -0.066 0.000 1.047 18 V CA 1.793 64.051 62.300 -0.070 0.000 1.035 18 V CB -0.339 31.445 31.823 -0.064 0.000 0.658 18 V HN 0.567 nan 8.190 nan 0.000 0.452 19 C N -0.363 118.896 119.300 -0.068 0.000 2.514 19 C HA 0.398 4.857 4.460 -0.000 0.000 0.271 19 C C 2.025 176.990 174.990 -0.041 0.000 1.399 19 C CA -0.110 58.906 59.018 -0.003 0.000 1.765 19 C CB -1.406 26.411 27.740 0.129 0.000 1.893 19 C HN 0.805 nan 8.230 nan 0.000 0.531 20 G N 2.200 110.912 108.800 -0.147 0.000 2.634 20 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.309 20 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.309 20 G C 0.937 175.769 174.900 -0.112 0.000 1.265 20 G CA 0.951 45.949 45.100 -0.170 0.000 0.998 20 G HN 0.648 nan 8.290 nan 0.000 0.551 21 E N 0.718 120.883 120.200 -0.057 0.000 2.338 21 E HA -0.030 4.319 4.350 -0.000 0.000 0.197 21 E C 2.338 178.940 176.600 0.002 0.000 1.007 21 E CA 1.182 57.569 56.400 -0.022 0.000 0.849 21 E CB -0.156 29.537 29.700 -0.013 0.000 0.774 21 E HN 0.633 nan 8.360 nan 0.000 0.506 22 R N 0.873 121.380 120.500 0.013 0.000 2.115 22 R HA 0.058 4.398 4.340 -0.000 0.000 0.230 22 R C 1.294 177.632 176.300 0.064 0.000 1.111 22 R CA 0.635 56.758 56.100 0.039 0.000 0.976 22 R CB -0.472 29.858 30.300 0.050 0.000 0.870 22 R HN 0.316 nan 8.270 nan 0.000 0.445 23 G N 0.583 109.438 108.800 0.093 0.000 2.697 23 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.240 23 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.240 23 G C -0.257 174.804 174.900 0.268 0.000 1.346 23 G CA 0.073 45.246 45.100 0.123 0.000 0.887 23 G HN 0.386 nan 8.290 nan 0.000 0.569 24 F N -3.807 116.211 119.950 0.114 0.000 2.773 24 F HA 0.761 5.289 4.527 0.001 0.000 0.314 24 F C -1.139 174.804 175.800 0.237 0.000 1.160 24 F CA -1.820 56.273 58.000 0.156 0.000 0.920 24 F CB 1.162 40.243 39.000 0.136 0.000 1.323 24 F HN 0.964 nan 8.300 nan 0.000 0.457 25 F N 2.518 122.623 119.950 0.258 0.000 2.467 25 F HA 0.640 5.167 4.527 -0.000 0.000 0.336 25 F C -1.810 174.195 175.800 0.342 0.000 1.123 25 F CA -1.354 56.741 58.000 0.159 0.000 0.964 25 F CB 1.310 40.366 39.000 0.093 0.000 1.136 25 F HN 0.593 nan 8.300 nan 0.000 0.447 26 Y N 5.124 125.209 120.300 -0.359 0.000 2.328 26 Y HA 0.543 5.093 4.550 -0.000 0.000 0.336 26 Y C -0.645 174.919 175.900 -0.560 0.000 0.960 26 Y CA -0.591 57.369 58.100 -0.233 0.000 1.134 26 Y CB 1.386 39.871 38.460 0.042 0.000 1.166 26 Y HN 0.714 nan 8.280 nan 0.000 0.464 27 T N 5.430 119.434 114.554 -0.917 0.000 2.879 27 T HA 0.726 5.075 4.350 -0.000 0.000 0.290 27 T C -2.566 171.712 174.700 -0.704 0.000 0.993 27 T CA -1.575 60.118 62.100 -0.678 0.000 0.975 27 T CB 1.458 70.099 68.868 -0.379 0.000 0.981 27 T HN 0.441 nan 8.240 nan 0.000 0.439 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.940 63.100 -0.267 0.000 0.800 28 P CB 0.000 31.655 31.700 -0.074 0.000 0.726