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_3 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 0.000 174.579 174.700 -0.202 0.000 1.109 17 T CA 0.000 62.005 62.100 -0.159 0.000 1.349 17 T CB 0.000 68.799 68.868 -0.115 0.000 0.612 18 P HA 0.407 nan 4.420 nan 0.000 0.270 18 P C 0.086 177.344 177.300 -0.070 0.000 1.221 18 P CA -0.342 62.680 63.100 -0.131 0.000 0.788 18 P CB 0.392 32.048 31.700 -0.073 0.000 0.904 19 c N -0.509 118.082 118.600 -0.014 0.000 2.345 19 c HA 0.328 4.898 4.570 0.000 0.000 0.369 19 c C 0.834 174.939 174.090 0.024 0.000 1.273 19 c CA -0.846 55.501 56.329 0.030 0.000 2.310 19 c CB 0.920 43.486 42.510 0.092 0.000 2.219 19 c HN 0.422 nan 8.230 nan 0.000 0.587 20 V N 3.059 122.991 119.914 0.030 0.000 2.901 20 V HA 0.089 4.209 4.120 0.000 0.000 0.307 20 V C -1.880 174.228 176.094 0.024 0.000 1.084 20 V CA -0.346 61.968 62.300 0.022 0.000 1.184 20 V CB -0.133 31.704 31.823 0.023 0.000 0.941 20 V HN 0.774 nan 8.190 nan 0.000 0.493 21 P HA 0.221 nan 4.420 nan 0.000 0.268 21 P C 0.373 177.685 177.300 0.019 0.000 1.208 21 P CA 1.024 64.135 63.100 0.017 0.000 0.777 21 P CB 0.416 32.123 31.700 0.012 0.000 0.875 22 A N 0.114 122.946 122.820 0.020 0.000 2.952 22 A HA -0.236 4.084 4.320 0.000 0.000 0.252 22 A C 0.280 177.878 177.584 0.023 0.000 1.323 22 A CA 1.234 53.282 52.037 0.018 0.000 0.957 22 A CB -2.475 16.534 19.000 0.014 0.000 1.130 22 A HN 0.607 nan 8.150 nan 0.000 0.799 23 E N -1.076 119.144 120.200 0.033 0.000 2.287 23 E HA 0.525 4.875 4.350 0.000 0.000 0.274 23 E C -0.502 176.138 176.600 0.067 0.000 0.896 23 E CA -0.402 56.025 56.400 0.045 0.000 0.788 23 E CB 1.515 31.243 29.700 0.047 0.000 1.244 23 E HN 0.523 nan 8.360 nan 0.000 0.408 24 c N 2.619 121.265 118.600 0.077 0.000 2.354 24 c HA 0.496 5.066 4.570 0.000 0.000 0.381 24 c C -0.411 173.791 174.090 0.187 0.000 1.240 24 c CA -0.587 55.808 56.329 0.110 0.000 2.089 24 c CB 0.496 43.052 42.510 0.075 0.000 2.234 24 c HN 0.727 nan 8.230 nan 0.000 0.544 25 F N 2.460 122.424 119.950 0.022 0.000 2.371 25 F HA 0.284 4.811 4.527 -0.000 0.000 0.363 25 F C 0.312 176.129 175.800 0.029 0.000 1.122 25 F CA -0.649 57.369 58.000 0.029 0.000 1.129 25 F CB 0.062 39.074 39.000 0.020 0.000 1.173 25 F HN 0.515 nan 8.300 nan 0.000 0.489 26 D N 6.314 126.499 120.400 -0.357 0.000 2.339 26 D HA 0.065 4.705 4.640 0.000 0.000 0.256 26 D C 1.141 177.101 176.300 -0.567 0.000 1.214 26 D CA 0.198 54.002 54.000 -0.326 0.000 0.877 26 D CB 0.909 41.598 40.800 -0.185 0.000 1.111 26 D HN 0.716 nan 8.370 nan 0.000 0.478 27 L N 3.836 124.848 121.223 -0.352 0.000 2.376 27 L HA -0.125 4.215 4.340 0.000 0.000 0.219 27 L C 2.091 178.845 176.870 -0.194 0.000 1.133 27 L CA 0.255 54.924 54.840 -0.285 0.000 0.816 27 L CB -0.086 41.913 42.059 -0.100 0.000 0.933 27 L HN 0.424 nan 8.230 nan 0.000 0.449 28 L N -1.112 120.017 121.223 -0.157 0.000 2.249 28 L HA -0.002 4.338 4.340 0.000 0.000 0.207 28 L C 1.853 178.668 176.870 -0.093 0.000 1.090 28 L CA 1.392 56.175 54.840 -0.096 0.000 0.802 28 L CB 0.185 42.205 42.059 -0.066 0.000 0.947 28 L HN -0.069 nan 8.230 nan 0.000 0.453 29 V N -0.441 119.401 119.914 -0.120 0.000 3.660 29 V HA 0.186 4.306 4.120 0.000 0.000 0.276 29 V C 0.629 176.667 176.094 -0.094 0.000 1.317 29 V CA -0.147 62.120 62.300 -0.055 0.000 1.097 29 V CB -0.577 31.254 31.823 0.015 0.000 0.863 29 V HN 0.439 nan 8.190 nan 0.000 0.438 30 R N 0.772 121.108 120.500 -0.274 0.000 3.416 30 R HA -0.184 4.156 4.340 0.000 0.000 0.263 30 R C -0.072 176.125 176.300 -0.171 0.000 1.053 30 R CA 0.627 56.541 56.100 -0.309 0.000 0.705 30 R CB -2.458 27.800 30.300 -0.070 0.000 1.124 30 R HN 0.593 nan 8.270 nan 0.000 0.444 31 H N -1.734 117.192 119.070 -0.240 0.000 2.949 31 H HA 0.450 5.006 4.556 0.000 0.000 0.310 31 H C -0.324 175.062 175.328 0.098 0.000 1.405 31 H CA -0.517 55.541 56.048 0.017 0.000 1.253 31 H CB 2.073 31.821 29.762 -0.023 0.000 1.932 31 H HN 0.148 nan 8.280 nan 0.000 0.602 32 c N 2.521 121.357 118.600 0.394 0.000 2.298 32 c HA 0.564 5.134 4.570 0.000 0.000 0.323 32 c C -0.203 173.958 174.090 0.119 0.000 1.284 32 c CA -0.588 55.900 56.329 0.265 0.000 1.577 32 c CB -0.328 42.322 42.510 0.232 0.000 2.249 32 c HN 0.432 nan 8.230 nan 0.000 0.497 33 V N 1.131 121.089 119.914 0.074 0.000 3.007 33 V HA 0.913 5.033 4.120 0.000 0.000 0.311 33 V C 0.141 176.248 176.094 0.022 0.000 1.120 33 V CA -0.939 61.371 62.300 0.017 0.000 0.980 33 V CB 1.251 33.065 31.823 -0.016 0.000 1.033 33 V HN 1.079 nan 8.190 nan 0.000 0.429 34 A N 1.231 124.055 122.820 0.007 0.000 2.573 34 A HA 0.126 4.446 4.320 0.000 0.000 0.250 34 A C 1.301 178.891 177.584 0.011 0.000 1.049 34 A CA 0.608 52.651 52.037 0.010 0.000 0.767 34 A CB -0.591 18.410 19.000 0.001 0.000 0.965 34 A HN 1.386 nan 8.150 nan 0.000 0.514 35 c N 2.611 121.222 118.600 0.019 0.000 2.413 35 c HA -0.079 4.491 4.570 0.000 0.000 0.292 35 c C 2.524 176.620 174.090 0.009 0.000 1.435 35 c CA 0.933 57.273 56.329 0.018 0.000 1.791 35 c CB -1.643 40.880 42.510 0.022 0.000 1.784 35 c HN 1.006 nan 8.230 nan 0.000 0.548 36 G N 0.263 109.066 108.800 0.006 0.000 2.534 36 G HA2 -0.065 3.895 3.960 0.000 0.000 0.217 36 G HA3 -0.065 3.895 3.960 0.000 0.000 0.217 36 G C 1.445 176.344 174.900 -0.002 0.000 1.128 36 G CA 0.305 45.406 45.100 0.002 0.000 0.784 36 G HN 0.568 nan 8.290 nan 0.000 0.542 37 L N -0.712 120.509 121.223 -0.004 0.000 2.240 37 L HA 0.210 4.550 4.340 0.000 0.000 0.211 37 L C 0.124 176.989 176.870 -0.009 0.000 1.106 37 L CA 0.043 54.878 54.840 -0.009 0.000 0.793 37 L CB -0.095 41.956 42.059 -0.014 0.000 0.927 37 L HN 0.049 nan 8.230 nan 0.000 0.446 38 L N 0.104 121.324 121.223 -0.005 0.000 2.313 38 L HA 0.348 4.688 4.340 0.000 0.000 0.283 38 L C -0.091 176.779 176.870 -0.000 0.000 1.013 38 L CA -0.065 54.772 54.840 -0.005 0.000 0.816 38 L CB 1.498 43.554 42.059 -0.005 0.000 1.236 38 L HN -0.043 nan 8.230 nan 0.000 0.419 39 R N 1.662 122.161 120.500 -0.001 0.000 2.215 39 R HA 0.558 4.898 4.340 0.000 0.000 0.336 39 R C -0.509 175.793 176.300 0.002 0.000 0.996 39 R CA -0.402 55.699 56.100 0.001 0.000 0.847 39 R CB 0.836 31.136 30.300 -0.000 0.000 1.127 39 R HN 0.683 nan 8.270 nan 0.000 0.465 40 T N 1.012 115.569 114.554 0.005 0.000 2.864 40 T HA 0.497 4.847 4.350 0.000 0.000 0.299 40 T C -1.538 173.167 174.700 0.007 0.000 1.011 40 T CA -1.453 60.651 62.100 0.007 0.000 0.975 40 T CB 1.363 70.237 68.868 0.010 0.000 0.962 40 T HN 0.282 nan 8.240 nan 0.000 0.448 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 63.103 63.100 0.006 0.000 0.000 41 P CB 0.000 31.703 31.700 0.004 0.000 0.000