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 1p0t_1_D DATA FIRST_RESID 17 DATA SEQUENCE TPcVPAEcFD LLVRHcVAcG LLRTP 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.578 174.700 -0.203 0.000 1.109 17 T CA 0.000 62.005 62.100 -0.159 0.000 1.349 17 T CB 0.000 68.798 68.868 -0.116 0.000 0.612 18 P HA 0.407 nan 4.420 nan 0.000 0.270 18 P C 0.077 177.337 177.300 -0.067 0.000 1.227 18 P CA -0.340 62.683 63.100 -0.128 0.000 0.788 18 P CB 0.394 32.052 31.700 -0.070 0.000 0.926 19 c N -0.463 118.131 118.600 -0.011 0.000 2.345 19 c HA 0.323 4.893 4.570 0.000 0.000 0.369 19 c C 0.862 174.967 174.090 0.025 0.000 1.273 19 c CA -0.848 55.501 56.329 0.032 0.000 2.310 19 c CB 0.933 43.499 42.510 0.094 0.000 2.219 19 c HN 0.425 nan 8.230 nan 0.000 0.587 20 V N 3.051 122.983 119.914 0.030 0.000 2.901 20 V HA 0.083 4.203 4.120 0.000 0.000 0.307 20 V C -1.885 174.223 176.094 0.024 0.000 1.084 20 V CA -0.323 61.990 62.300 0.022 0.000 1.184 20 V CB -0.145 31.692 31.823 0.023 0.000 0.941 20 V HN 0.774 nan 8.190 nan 0.000 0.493 21 P HA 0.244 nan 4.420 nan 0.000 0.269 21 P C 0.347 177.659 177.300 0.019 0.000 1.215 21 P CA 1.014 64.125 63.100 0.018 0.000 0.780 21 P CB 0.459 32.167 31.700 0.012 0.000 0.898 22 A N 0.228 123.060 122.820 0.020 0.000 2.952 22 A HA -0.233 4.087 4.320 0.000 0.000 0.252 22 A C 0.276 177.874 177.584 0.023 0.000 1.323 22 A CA 1.211 53.259 52.037 0.018 0.000 0.957 22 A CB -2.471 16.537 19.000 0.014 0.000 1.130 22 A HN 0.605 nan 8.150 nan 0.000 0.799 23 E N -1.086 119.134 120.200 0.033 0.000 2.287 23 E HA 0.526 4.876 4.350 0.000 0.000 0.274 23 E C -0.501 176.139 176.600 0.066 0.000 0.896 23 E CA -0.394 56.033 56.400 0.044 0.000 0.788 23 E CB 1.524 31.252 29.700 0.046 0.000 1.244 23 E HN 0.526 nan 8.360 nan 0.000 0.408 24 c N 2.599 121.244 118.600 0.075 0.000 2.354 24 c HA 0.496 5.066 4.570 0.000 0.000 0.381 24 c C -0.407 173.793 174.090 0.183 0.000 1.240 24 c CA -0.587 55.807 56.329 0.108 0.000 2.089 24 c CB 0.494 43.048 42.510 0.073 0.000 2.234 24 c HN 0.727 nan 8.230 nan 0.000 0.544 25 F N 2.482 122.445 119.950 0.022 0.000 2.371 25 F HA 0.281 4.808 4.527 -0.000 0.000 0.363 25 F C 0.321 176.139 175.800 0.029 0.000 1.122 25 F CA -0.668 57.349 58.000 0.029 0.000 1.129 25 F CB 0.043 39.055 39.000 0.020 0.000 1.173 25 F HN 0.516 nan 8.300 nan 0.000 0.489 26 D N 6.325 126.508 120.400 -0.362 0.000 2.338 26 D HA 0.059 4.699 4.640 0.000 0.000 0.255 26 D C 1.148 177.111 176.300 -0.561 0.000 1.237 26 D CA 0.203 54.007 54.000 -0.326 0.000 0.883 26 D CB 0.881 41.570 40.800 -0.185 0.000 1.087 26 D HN 0.715 nan 8.370 nan 0.000 0.485 27 L N 3.835 124.845 121.223 -0.355 0.000 2.376 27 L HA -0.127 4.213 4.340 0.000 0.000 0.219 27 L C 2.084 178.839 176.870 -0.193 0.000 1.133 27 L CA 0.253 54.920 54.840 -0.287 0.000 0.816 27 L CB -0.094 41.904 42.059 -0.102 0.000 0.933 27 L HN 0.424 nan 8.230 nan 0.000 0.449 28 L N -1.133 119.996 121.223 -0.156 0.000 2.249 28 L HA 0.003 4.343 4.340 0.000 0.000 0.207 28 L C 1.841 178.656 176.870 -0.091 0.000 1.090 28 L CA 1.371 56.154 54.840 -0.095 0.000 0.802 28 L CB 0.201 42.221 42.059 -0.065 0.000 0.947 28 L HN -0.068 nan 8.230 nan 0.000 0.453 29 V N -0.434 119.409 119.914 -0.118 0.000 3.660 29 V HA 0.188 4.308 4.120 0.000 0.000 0.276 29 V C 0.635 176.674 176.094 -0.092 0.000 1.317 29 V CA -0.158 62.110 62.300 -0.053 0.000 1.097 29 V CB -0.578 31.255 31.823 0.018 0.000 0.863 29 V HN 0.435 nan 8.190 nan 0.000 0.438 30 R N 0.780 121.120 120.500 -0.266 0.000 3.416 30 R HA -0.187 4.153 4.340 0.000 0.000 0.263 30 R C -0.060 176.142 176.300 -0.164 0.000 1.053 30 R CA 0.638 56.559 56.100 -0.299 0.000 0.705 30 R CB -2.445 27.817 30.300 -0.063 0.000 1.124 30 R HN 0.591 nan 8.270 nan 0.000 0.444 31 H N -1.718 117.212 119.070 -0.232 0.000 2.949 31 H HA 0.450 5.006 4.556 0.000 0.000 0.310 31 H C -0.315 175.070 175.328 0.096 0.000 1.405 31 H CA -0.541 55.518 56.048 0.019 0.000 1.253 31 H CB 2.057 31.805 29.762 -0.023 0.000 1.932 31 H HN 0.146 nan 8.280 nan 0.000 0.602 32 c N 2.540 121.373 118.600 0.389 0.000 2.298 32 c HA 0.560 5.130 4.570 0.000 0.000 0.323 32 c C -0.197 173.962 174.090 0.115 0.000 1.284 32 c CA -0.591 55.894 56.329 0.260 0.000 1.577 32 c CB -0.357 42.289 42.510 0.228 0.000 2.249 32 c HN 0.432 nan 8.230 nan 0.000 0.497 33 V N 1.153 121.110 119.914 0.071 0.000 3.007 33 V HA 0.914 5.034 4.120 0.000 0.000 0.311 33 V C 0.149 176.255 176.094 0.020 0.000 1.120 33 V CA -0.939 61.370 62.300 0.015 0.000 0.980 33 V CB 1.273 33.085 31.823 -0.018 0.000 1.033 33 V HN 1.066 nan 8.190 nan 0.000 0.429 34 A N 1.210 124.033 122.820 0.006 0.000 2.561 34 A HA 0.131 4.451 4.320 0.000 0.000 0.251 34 A C 1.301 178.892 177.584 0.010 0.000 1.062 34 A CA 0.591 52.633 52.037 0.009 0.000 0.761 34 A CB -0.610 18.390 19.000 0.000 0.000 0.986 34 A HN 1.372 nan 8.150 nan 0.000 0.510 35 c N 2.619 121.230 118.600 0.018 0.000 2.399 35 c HA -0.089 4.481 4.570 0.000 0.000 0.296 35 c C 2.532 176.627 174.090 0.009 0.000 1.415 35 c CA 0.962 57.301 56.329 0.017 0.000 1.798 35 c CB -1.650 40.873 42.510 0.021 0.000 1.802 35 c HN 1.006 nan 8.230 nan 0.000 0.549 36 G N 0.292 109.095 108.800 0.005 0.000 2.509 36 G HA2 -0.073 3.887 3.960 0.000 0.000 0.218 36 G HA3 -0.073 3.887 3.960 0.000 0.000 0.218 36 G C 1.442 176.340 174.900 -0.002 0.000 1.124 36 G CA 0.325 45.426 45.100 0.001 0.000 0.776 36 G HN 0.571 nan 8.290 nan 0.000 0.547 37 L N -0.717 120.504 121.223 -0.004 0.000 2.240 37 L HA 0.211 4.551 4.340 0.000 0.000 0.211 37 L C 0.127 176.992 176.870 -0.009 0.000 1.106 37 L CA 0.036 54.871 54.840 -0.009 0.000 0.793 37 L CB -0.108 41.942 42.059 -0.015 0.000 0.927 37 L HN 0.046 nan 8.230 nan 0.000 0.446 38 L N 0.119 121.339 121.223 -0.006 0.000 2.296 38 L HA 0.349 4.689 4.340 0.000 0.000 0.286 38 L C -0.088 176.782 176.870 -0.001 0.000 1.023 38 L CA -0.070 54.767 54.840 -0.005 0.000 0.812 38 L CB 1.494 43.550 42.059 -0.006 0.000 1.223 38 L HN -0.040 nan 8.230 nan 0.000 0.421 39 R N 1.658 122.157 120.500 -0.001 0.000 2.215 39 R HA 0.556 4.896 4.340 0.000 0.000 0.336 39 R C -0.506 175.795 176.300 0.002 0.000 0.996 39 R CA -0.401 55.699 56.100 0.001 0.000 0.847 39 R CB 0.812 31.112 30.300 -0.001 0.000 1.127 39 R HN 0.682 nan 8.270 nan 0.000 0.465 40 T N 1.014 115.571 114.554 0.005 0.000 2.833 40 T HA 0.493 4.843 4.350 0.000 0.000 0.297 40 T C -1.527 173.177 174.700 0.007 0.000 1.015 40 T CA -1.460 60.644 62.100 0.006 0.000 0.963 40 T CB 1.346 70.220 68.868 0.010 0.000 0.955 40 T HN 0.284 nan 8.240 nan 0.000 0.449 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 63.103 63.100 0.005 0.000 0.000 41 P CB 0.000 31.702 31.700 0.004 0.000 0.000