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_Q 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 0.000 174.577 174.700 -0.205 0.000 1.109 17 T CA 0.000 62.004 62.100 -0.161 0.000 1.349 17 T CB 0.000 68.798 68.868 -0.117 0.000 0.612 18 P HA 0.407 nan 4.420 nan 0.000 0.270 18 P C 0.088 177.346 177.300 -0.069 0.000 1.227 18 P CA -0.340 62.682 63.100 -0.130 0.000 0.788 18 P CB 0.395 32.052 31.700 -0.072 0.000 0.926 19 c N -0.458 118.134 118.600 -0.013 0.000 2.345 19 c HA 0.325 4.895 4.570 -0.000 0.000 0.369 19 c C 0.856 174.961 174.090 0.025 0.000 1.273 19 c CA -0.848 55.500 56.329 0.031 0.000 2.310 19 c CB 0.910 43.476 42.510 0.093 0.000 2.219 19 c HN 0.424 nan 8.230 nan 0.000 0.587 20 V N 3.031 122.963 119.914 0.030 0.000 2.901 20 V HA 0.087 4.207 4.120 -0.000 0.000 0.307 20 V C -1.889 174.219 176.094 0.024 0.000 1.084 20 V CA -0.339 61.975 62.300 0.022 0.000 1.184 20 V CB -0.136 31.701 31.823 0.023 0.000 0.941 20 V HN 0.774 nan 8.190 nan 0.000 0.493 21 P HA 0.238 nan 4.420 nan 0.000 0.268 21 P C 0.348 177.659 177.300 0.019 0.000 1.208 21 P CA 1.018 64.128 63.100 0.017 0.000 0.777 21 P CB 0.449 32.156 31.700 0.012 0.000 0.875 22 A N 0.214 123.046 122.820 0.020 0.000 2.952 22 A HA -0.233 4.087 4.320 -0.000 0.000 0.252 22 A C 0.270 177.868 177.584 0.023 0.000 1.323 22 A CA 1.202 53.250 52.037 0.018 0.000 0.957 22 A CB -2.474 16.534 19.000 0.014 0.000 1.130 22 A HN 0.604 nan 8.150 nan 0.000 0.799 23 E N -1.102 119.118 120.200 0.033 0.000 2.287 23 E HA 0.529 4.879 4.350 -0.000 0.000 0.274 23 E C -0.507 176.132 176.600 0.066 0.000 0.896 23 E CA -0.395 56.032 56.400 0.045 0.000 0.788 23 E CB 1.548 31.276 29.700 0.047 0.000 1.244 23 E HN 0.528 nan 8.360 nan 0.000 0.408 24 c N 2.593 121.238 118.600 0.076 0.000 2.354 24 c HA 0.499 5.069 4.570 -0.000 0.000 0.381 24 c C -0.435 173.766 174.090 0.185 0.000 1.240 24 c CA -0.592 55.803 56.329 0.109 0.000 2.089 24 c CB 0.515 43.070 42.510 0.075 0.000 2.234 24 c HN 0.727 nan 8.230 nan 0.000 0.544 25 F N 2.480 122.443 119.950 0.023 0.000 2.371 25 F HA 0.283 4.810 4.527 0.000 0.000 0.363 25 F C 0.317 176.134 175.800 0.029 0.000 1.122 25 F CA -0.654 57.364 58.000 0.029 0.000 1.129 25 F CB 0.044 39.057 39.000 0.020 0.000 1.173 25 F HN 0.516 nan 8.300 nan 0.000 0.489 26 D N 6.285 126.467 120.400 -0.362 0.000 2.339 26 D HA 0.063 4.703 4.640 -0.000 0.000 0.256 26 D C 1.147 177.105 176.300 -0.570 0.000 1.214 26 D CA 0.202 54.005 54.000 -0.328 0.000 0.877 26 D CB 0.918 41.607 40.800 -0.185 0.000 1.111 26 D HN 0.714 nan 8.370 nan 0.000 0.478 27 L N 3.842 124.852 121.223 -0.355 0.000 2.376 27 L HA -0.125 4.215 4.340 -0.000 0.000 0.219 27 L C 2.097 178.850 176.870 -0.194 0.000 1.133 27 L CA 0.254 54.922 54.840 -0.287 0.000 0.816 27 L CB -0.086 41.912 42.059 -0.102 0.000 0.933 27 L HN 0.424 nan 8.230 nan 0.000 0.449 28 L N -1.089 120.041 121.223 -0.156 0.000 2.209 28 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 28 L C 1.844 178.659 176.870 -0.092 0.000 1.094 28 L CA 1.400 56.183 54.840 -0.095 0.000 0.790 28 L CB 0.185 42.205 42.059 -0.065 0.000 0.932 28 L HN -0.067 nan 8.230 nan 0.000 0.447 29 V N -0.445 119.398 119.914 -0.118 0.000 3.660 29 V HA 0.189 4.309 4.120 -0.000 0.000 0.276 29 V C 0.618 176.657 176.094 -0.093 0.000 1.317 29 V CA -0.164 62.104 62.300 -0.053 0.000 1.097 29 V CB -0.578 31.256 31.823 0.018 0.000 0.863 29 V HN 0.435 nan 8.190 nan 0.000 0.438 30 R N 0.816 121.154 120.500 -0.271 0.000 3.416 30 R HA -0.186 4.154 4.340 -0.000 0.000 0.263 30 R C -0.071 176.126 176.300 -0.172 0.000 1.053 30 R CA 0.632 56.546 56.100 -0.310 0.000 0.705 30 R CB -2.443 27.816 30.300 -0.069 0.000 1.124 30 R HN 0.593 nan 8.270 nan 0.000 0.444 31 H N -1.727 117.198 119.070 -0.242 0.000 2.949 31 H HA 0.450 5.006 4.556 -0.000 0.000 0.310 31 H C -0.321 175.064 175.328 0.096 0.000 1.405 31 H CA -0.531 55.526 56.048 0.015 0.000 1.253 31 H CB 2.066 31.814 29.762 -0.024 0.000 1.932 31 H HN 0.151 nan 8.280 nan 0.000 0.602 32 c N 2.527 121.361 118.600 0.389 0.000 2.298 32 c HA 0.563 5.133 4.570 -0.000 0.000 0.323 32 c C -0.199 173.961 174.090 0.117 0.000 1.284 32 c CA -0.592 55.895 56.329 0.262 0.000 1.577 32 c CB -0.338 42.310 42.510 0.230 0.000 2.249 32 c HN 0.433 nan 8.230 nan 0.000 0.497 33 V N 1.124 121.082 119.914 0.073 0.000 3.007 33 V HA 0.915 5.034 4.120 -0.000 0.000 0.311 33 V C 0.141 176.248 176.094 0.021 0.000 1.120 33 V CA -0.938 61.371 62.300 0.016 0.000 0.980 33 V CB 1.264 33.077 31.823 -0.017 0.000 1.033 33 V HN 1.073 nan 8.190 nan 0.000 0.429 34 A N 1.212 124.036 122.820 0.007 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 0.011 0.000 1.062 34 A CA 0.600 52.642 52.037 0.009 0.000 0.761 34 A CB -0.600 18.401 19.000 0.001 0.000 0.986 34 A HN 1.380 nan 8.150 nan 0.000 0.510 35 c N 2.612 121.223 118.600 0.018 0.000 2.399 35 c HA -0.085 4.485 4.570 -0.000 0.000 0.296 35 c C 2.533 176.629 174.090 0.009 0.000 1.415 35 c CA 0.949 57.289 56.329 0.018 0.000 1.798 35 c CB -1.641 40.882 42.510 0.022 0.000 1.802 35 c HN 1.006 nan 8.230 nan 0.000 0.549 36 G N 0.282 109.085 108.800 0.005 0.000 2.509 36 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.218 36 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.218 36 G C 1.446 176.345 174.900 -0.002 0.000 1.124 36 G CA 0.317 45.418 45.100 0.002 0.000 0.776 36 G HN 0.569 nan 8.290 nan 0.000 0.547 37 L N -0.713 120.507 121.223 -0.004 0.000 2.240 37 L HA 0.205 4.545 4.340 -0.000 0.000 0.211 37 L C 0.138 177.003 176.870 -0.009 0.000 1.106 37 L CA 0.043 54.877 54.840 -0.009 0.000 0.793 37 L CB -0.111 41.939 42.059 -0.015 0.000 0.927 37 L HN 0.049 nan 8.230 nan 0.000 0.446 38 L N 0.091 121.311 121.223 -0.005 0.000 2.296 38 L HA 0.347 4.687 4.340 -0.000 0.000 0.286 38 L C -0.085 176.785 176.870 -0.000 0.000 1.023 38 L CA -0.069 54.769 54.840 -0.005 0.000 0.812 38 L CB 1.492 43.548 42.059 -0.005 0.000 1.223 38 L HN -0.041 nan 8.230 nan 0.000 0.421 39 R N 1.650 122.149 120.500 -0.001 0.000 2.215 39 R HA 0.557 4.897 4.340 -0.000 0.000 0.337 39 R C -0.517 175.785 176.300 0.002 0.000 1.010 39 R CA -0.402 55.699 56.100 0.001 0.000 0.871 39 R CB 0.819 31.119 30.300 -0.000 0.000 1.134 39 R HN 0.684 nan 8.270 nan 0.000 0.477 40 T N 1.001 115.558 114.554 0.005 0.000 2.864 40 T HA 0.494 4.843 4.350 -0.000 0.000 0.299 40 T C -1.530 173.174 174.700 0.007 0.000 1.011 40 T CA -1.458 60.646 62.100 0.007 0.000 0.975 40 T CB 1.352 70.226 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 0.005 0.000 0.000 41 P CB 0.000 31.702 31.700 0.004 0.000 0.000