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 1os4_1_J 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 0.000 175.799 175.800 -0.001 0.000 0.967 1 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 1 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 2 V N -0.181 119.850 119.914 0.194 0.000 3.036 2 V HA 0.503 4.629 4.120 0.010 0.000 0.308 2 V C 0.012 176.154 176.094 0.080 0.000 1.070 2 V CA -0.745 61.616 62.300 0.101 0.000 1.056 2 V CB 1.107 32.968 31.823 0.064 0.000 1.084 2 V HN 0.693 nan 8.190 nan 0.000 0.471 3 N N 1.886 120.619 118.700 0.055 0.000 2.467 3 N HA 0.324 5.070 4.740 0.010 0.000 0.262 3 N C -0.466 175.066 175.510 0.036 0.000 1.234 3 N CA -0.237 52.839 53.050 0.043 0.000 0.952 3 N CB 0.708 39.212 38.487 0.028 0.000 1.158 3 N HN 0.749 nan 8.380 nan 0.000 0.463 4 Q N 0.148 119.973 119.800 0.041 0.000 2.456 4 Q HA 0.242 4.588 4.340 0.010 0.000 0.283 4 Q C -1.068 174.996 176.000 0.107 0.000 1.084 4 Q CA -0.457 55.378 55.803 0.053 0.000 0.801 4 Q CB 2.120 30.873 28.738 0.026 0.000 1.434 4 Q HN 0.629 nan 8.270 nan 0.000 0.419 5 H N 1.467 120.527 119.070 -0.016 0.000 2.718 5 H HA 0.544 5.105 4.556 0.009 0.000 0.295 5 H C -1.144 174.173 175.328 -0.019 0.000 1.051 5 H CA -0.311 55.730 56.048 -0.013 0.000 1.260 5 H CB 0.303 30.054 29.762 -0.019 0.000 1.403 5 H HN 0.322 nan 8.280 nan 0.000 0.488 6 L N 5.535 126.786 121.223 0.047 0.000 2.356 6 L HA 0.425 4.771 4.340 0.010 0.000 0.277 6 L C -0.844 176.022 176.870 -0.007 0.000 0.996 6 L CA -0.675 54.156 54.840 -0.015 0.000 0.822 6 L CB 1.766 43.840 42.059 0.026 0.000 1.256 6 L HN 0.615 nan 8.230 nan 0.000 0.413 7 C N 1.931 121.226 119.300 -0.008 0.000 2.802 7 C HA 0.886 5.352 4.460 0.010 0.000 0.307 7 C C 1.062 176.096 174.990 0.073 0.000 1.222 7 C CA -0.037 58.996 59.018 0.026 0.000 1.580 7 C CB 1.009 28.730 27.740 -0.032 0.000 2.119 7 C HN 1.109 nan 8.230 nan 0.000 0.479 8 G N 2.562 111.390 108.800 0.048 0.000 2.596 8 G HA2 -0.318 3.648 3.960 0.010 0.000 0.295 8 G HA3 -0.318 3.648 3.960 0.010 0.000 0.295 8 G C 1.234 176.082 174.900 -0.087 0.000 1.240 8 G CA 1.091 46.191 45.100 -0.000 0.000 0.985 8 G HN 1.666 nan 8.290 nan 0.000 0.555 9 S N -0.614 114.980 115.700 -0.176 0.000 2.442 9 S HA -0.130 4.346 4.470 0.010 0.000 0.236 9 S C 1.748 176.196 174.600 -0.252 0.000 1.007 9 S CA 1.966 60.018 58.200 -0.247 0.000 0.965 9 S CB -0.477 62.554 63.200 -0.283 0.000 0.773 9 S HN 0.721 nan 8.310 nan 0.000 0.504 10 H N 0.632 119.652 119.070 -0.084 0.000 2.423 10 H HA 0.095 4.657 4.556 0.010 0.000 0.297 10 H C 2.107 177.383 175.328 -0.087 0.000 1.075 10 H CA 1.437 57.439 56.048 -0.077 0.000 1.342 10 H CB -0.343 29.375 29.762 -0.072 0.000 1.395 10 H HN 0.401 nan 8.280 nan 0.000 0.530 11 L N 1.481 122.712 121.223 0.012 0.000 2.131 11 L HA -0.089 4.257 4.340 0.010 0.000 0.206 11 L C 2.484 179.274 176.870 -0.134 0.000 1.087 11 L CA 0.981 55.801 54.840 -0.034 0.000 0.767 11 L CB -0.667 41.398 42.059 0.011 0.000 0.917 11 L HN 0.111 nan 8.230 nan 0.000 0.441 12 V N -3.256 116.527 119.914 -0.218 0.000 2.626 12 V HA -0.106 4.020 4.120 0.010 0.000 0.252 12 V C 2.173 178.165 176.094 -0.171 0.000 1.067 12 V CA 1.507 63.641 62.300 -0.276 0.000 1.081 12 V CB -0.951 30.674 31.823 -0.330 0.000 0.686 12 V HN 0.474 nan 8.190 nan 0.000 0.468 13 E N 1.423 121.558 120.200 -0.109 0.000 2.107 13 E HA -0.039 4.317 4.350 0.010 0.000 0.191 13 E C 2.424 179.009 176.600 -0.025 0.000 0.982 13 E CA 1.345 57.725 56.400 -0.033 0.000 0.809 13 E CB -0.278 29.405 29.700 -0.029 0.000 0.756 13 E HN 0.706 nan 8.360 nan 0.000 0.459 14 A N 1.494 124.269 122.820 -0.075 0.000 1.902 14 A HA -0.125 4.201 4.320 0.010 0.000 0.217 14 A C 2.282 179.757 177.584 -0.181 0.000 1.181 14 A CA 0.920 52.898 52.037 -0.098 0.000 0.623 14 A CB -0.631 18.322 19.000 -0.079 0.000 0.818 14 A HN 0.132 nan 8.150 nan 0.000 0.443 15 L N -2.191 118.846 121.223 -0.310 0.000 2.093 15 L HA -0.169 4.177 4.340 0.010 0.000 0.208 15 L C 2.534 179.013 176.870 -0.651 0.000 1.085 15 L CA 1.612 56.099 54.840 -0.588 0.000 0.755 15 L CB -0.466 40.982 42.059 -1.018 0.000 0.904 15 L HN 0.644 nan 8.230 nan 0.000 0.435 16 Y N 0.286 120.266 120.300 -0.533 0.000 2.181 16 Y HA -0.249 4.307 4.550 0.009 0.000 0.288 16 Y C 2.275 178.121 175.900 -0.090 0.000 1.146 16 Y CA 1.478 59.481 58.100 -0.161 0.000 1.164 16 Y CB 0.028 38.484 38.460 -0.006 0.000 0.982 16 Y HN 0.014 nan 8.280 nan 0.000 0.515 17 L N -1.157 119.971 121.223 -0.159 0.000 2.027 17 L HA -0.206 4.140 4.340 0.010 0.000 0.206 17 L C 2.335 179.077 176.870 -0.213 0.000 1.074 17 L CA 1.101 55.824 54.840 -0.195 0.000 0.745 17 L CB -0.724 41.280 42.059 -0.092 0.000 0.898 17 L HN 0.075 nan 8.230 nan 0.000 0.433 18 V N -1.374 118.427 119.914 -0.189 0.000 2.515 18 V HA -0.273 3.853 4.120 0.010 0.000 0.250 18 V C 2.210 178.236 176.094 -0.113 0.000 1.058 18 V CA 1.574 63.784 62.300 -0.149 0.000 1.064 18 V CB -0.240 31.502 31.823 -0.134 0.000 0.675 18 V HN 0.574 nan 8.190 nan 0.000 0.461 19 C N -1.222 118.000 119.300 -0.130 0.000 2.558 19 C HA 0.572 5.038 4.460 0.010 0.000 0.288 19 C C 1.620 176.583 174.990 -0.044 0.000 1.338 19 C CA 0.049 59.049 59.018 -0.029 0.000 1.760 19 C CB -0.735 27.065 27.740 0.100 0.000 2.159 19 C HN 0.790 nan 8.230 nan 0.000 0.518 20 G N 0.715 109.409 108.800 -0.177 0.000 2.645 20 G HA2 -0.148 3.818 3.960 0.010 0.000 0.239 20 G HA3 -0.148 3.818 3.960 0.010 0.000 0.239 20 G C 0.604 175.447 174.900 -0.096 0.000 1.331 20 G CA 0.657 45.627 45.100 -0.218 0.000 0.890 20 G HN 0.615 nan 8.290 nan 0.000 0.572 21 E N -0.724 119.441 120.200 -0.057 0.000 2.510 21 E HA 0.208 4.564 4.350 0.010 0.000 0.202 21 E C 2.751 179.369 176.600 0.029 0.000 1.072 21 E CA 2.322 58.728 56.400 0.011 0.000 0.883 21 E CB -0.827 28.881 29.700 0.013 0.000 0.818 21 E HN 1.884 nan 8.360 nan 0.000 0.548 22 R N 0.120 120.641 120.500 0.034 0.000 2.189 22 R HA 0.382 4.728 4.340 0.010 0.000 0.223 22 R C 1.948 178.295 176.300 0.079 0.000 1.092 22 R CA 1.587 57.720 56.100 0.055 0.000 0.989 22 R CB -1.200 29.137 30.300 0.062 0.000 0.876 22 R HN 1.829 nan 8.270 nan 0.000 0.457 23 G N -1.549 107.313 108.800 0.103 0.000 2.781 23 G HA2 0.257 4.223 3.960 0.010 0.000 0.683 23 G HA3 0.257 4.223 3.960 0.010 0.000 0.683 23 G C -0.221 174.801 174.900 0.204 0.000 1.390 23 G CA -0.072 45.066 45.100 0.064 0.000 0.850 23 G HN 1.843 nan 8.290 nan 0.000 0.557 24 F N -2.468 117.502 119.950 0.034 0.000 2.713 24 F HA 0.828 5.362 4.527 0.012 0.000 0.311 24 F C -1.329 174.511 175.800 0.065 0.000 1.141 24 F CA -2.287 55.795 58.000 0.136 0.000 0.939 24 F CB 0.953 40.027 39.000 0.123 0.000 1.325 24 F HN 0.516 nan 8.300 nan 0.000 0.453 25 F N 2.111 122.206 119.950 0.241 0.000 2.426 25 F HA 0.392 4.925 4.527 0.010 0.000 0.348 25 F C -0.841 175.173 175.800 0.357 0.000 1.124 25 F CA -0.982 57.112 58.000 0.155 0.000 1.008 25 F CB 1.403 40.456 39.000 0.089 0.000 1.139 25 F HN 0.551 nan 8.300 nan 0.000 0.452 26 Y N 3.416 123.896 120.300 0.299 0.000 2.454 26 Y HA 0.387 4.943 4.550 0.011 0.000 0.345 26 Y C 0.110 176.125 175.900 0.192 0.000 0.970 26 Y CA -1.301 56.972 58.100 0.289 0.000 1.204 26 Y CB 0.492 39.116 38.460 0.274 0.000 1.122 26 Y HN 0.584 nan 8.280 nan 0.000 0.514 27 T N 6.584 121.059 114.554 -0.131 0.000 3.250 27 T HA 0.452 4.808 4.350 0.010 0.000 0.391 27 T C -1.941 172.581 174.700 -0.297 0.000 1.502 27 T CA -1.301 60.686 62.100 -0.189 0.000 1.320 27 T CB 0.183 69.043 68.868 -0.014 0.000 1.102 27 T HN 0.544 nan 8.240 nan 0.000 0.610 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.904 63.100 -0.326 0.000 0.800 28 P CB 0.000 31.473 31.700 -0.378 0.000 0.726