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_7 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 0.000 174.580 174.700 -0.200 0.000 1.109 17 T CA 0.000 62.006 62.100 -0.157 0.000 1.349 17 T CB 0.000 68.800 68.868 -0.114 0.000 0.612 18 P HA 0.406 nan 4.420 nan 0.000 0.270 18 P C 0.083 177.343 177.300 -0.066 0.000 1.221 18 P CA -0.339 62.684 63.100 -0.128 0.000 0.788 18 P CB 0.393 32.050 31.700 -0.071 0.000 0.904 19 c N -0.504 118.090 118.600 -0.010 0.000 2.345 19 c HA 0.330 4.900 4.570 0.000 0.000 0.369 19 c C 0.853 174.959 174.090 0.026 0.000 1.273 19 c CA -0.845 55.504 56.329 0.033 0.000 2.310 19 c CB 0.935 43.502 42.510 0.095 0.000 2.219 19 c HN 0.424 nan 8.230 nan 0.000 0.587 20 V N 2.993 122.926 119.914 0.031 0.000 2.901 20 V HA 0.088 4.208 4.120 0.000 0.000 0.307 20 V C -1.898 174.211 176.094 0.025 0.000 1.084 20 V CA -0.346 61.968 62.300 0.023 0.000 1.184 20 V CB -0.139 31.698 31.823 0.024 0.000 0.941 20 V HN 0.774 nan 8.190 nan 0.000 0.493 21 P HA 0.243 nan 4.420 nan 0.000 0.269 21 P C 0.343 177.655 177.300 0.019 0.000 1.215 21 P CA 1.017 64.127 63.100 0.018 0.000 0.780 21 P CB 0.457 32.164 31.700 0.012 0.000 0.898 22 A N 0.240 123.072 122.820 0.020 0.000 2.952 22 A HA -0.232 4.088 4.320 0.000 0.000 0.252 22 A C 0.271 177.869 177.584 0.023 0.000 1.323 22 A CA 1.194 53.242 52.037 0.019 0.000 0.957 22 A CB -2.473 16.535 19.000 0.014 0.000 1.130 22 A HN 0.604 nan 8.150 nan 0.000 0.799 23 E N -1.085 119.135 120.200 0.033 0.000 2.287 23 E HA 0.528 4.878 4.350 0.000 0.000 0.274 23 E C -0.501 176.139 176.600 0.067 0.000 0.896 23 E CA -0.394 56.033 56.400 0.045 0.000 0.788 23 E CB 1.535 31.263 29.700 0.047 0.000 1.244 23 E HN 0.527 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 -0.425 173.776 174.090 0.184 0.000 1.240 24 c CA -0.589 55.805 56.329 0.109 0.000 2.089 24 c CB 0.510 43.065 42.510 0.075 0.000 2.234 24 c HN 0.729 nan 8.230 nan 0.000 0.544 25 F N 2.465 122.429 119.950 0.022 0.000 2.371 25 F HA 0.284 4.811 4.527 0.000 0.000 0.363 25 F C 0.315 176.133 175.800 0.029 0.000 1.122 25 F CA -0.639 57.378 58.000 0.029 0.000 1.129 25 F CB 0.047 39.059 39.000 0.020 0.000 1.173 25 F HN 0.516 nan 8.300 nan 0.000 0.489 26 D N 6.231 126.411 120.400 -0.367 0.000 2.339 26 D HA 0.062 4.702 4.640 0.000 0.000 0.256 26 D C 1.119 177.076 176.300 -0.572 0.000 1.214 26 D CA 0.210 54.011 54.000 -0.330 0.000 0.877 26 D CB 0.931 41.617 40.800 -0.189 0.000 1.111 26 D HN 0.716 nan 8.370 nan 0.000 0.478 27 L N 3.852 124.866 121.223 -0.348 0.000 2.376 27 L HA -0.116 4.224 4.340 0.000 0.000 0.219 27 L C 2.081 178.837 176.870 -0.189 0.000 1.133 27 L CA 0.222 54.894 54.840 -0.279 0.000 0.816 27 L CB -0.075 41.928 42.059 -0.094 0.000 0.933 27 L HN 0.422 nan 8.230 nan 0.000 0.449 28 L N -1.087 120.043 121.223 -0.155 0.000 2.202 28 L HA 0.000 4.340 4.340 0.000 0.000 0.205 28 L C 1.853 178.668 176.870 -0.092 0.000 1.083 28 L CA 1.391 56.174 54.840 -0.094 0.000 0.790 28 L CB 0.188 42.208 42.059 -0.065 0.000 0.942 28 L HN -0.068 nan 8.230 nan 0.000 0.452 29 V N -0.426 119.417 119.914 -0.118 0.000 3.660 29 V HA 0.184 4.304 4.120 0.000 0.000 0.276 29 V C 0.624 176.662 176.094 -0.093 0.000 1.317 29 V CA -0.151 62.116 62.300 -0.054 0.000 1.097 29 V CB -0.601 31.231 31.823 0.014 0.000 0.863 29 V HN 0.439 nan 8.190 nan 0.000 0.438 30 R N 0.791 121.129 120.500 -0.270 0.000 3.416 30 R HA -0.185 4.155 4.340 0.000 0.000 0.263 30 R C -0.074 176.120 176.300 -0.178 0.000 1.053 30 R CA 0.631 56.547 56.100 -0.307 0.000 0.705 30 R CB -2.449 27.811 30.300 -0.066 0.000 1.124 30 R HN 0.595 nan 8.270 nan 0.000 0.444 31 H N -1.732 117.186 119.070 -0.255 0.000 2.949 31 H HA 0.446 5.002 4.556 0.000 0.000 0.310 31 H C -0.328 175.048 175.328 0.081 0.000 1.405 31 H CA -0.529 55.522 56.048 0.006 0.000 1.253 31 H CB 2.065 31.809 29.762 -0.029 0.000 1.932 31 H HN 0.150 nan 8.280 nan 0.000 0.602 32 c N 2.556 121.387 118.600 0.384 0.000 2.298 32 c HA 0.560 5.130 4.570 0.000 0.000 0.323 32 c C -0.178 173.979 174.090 0.113 0.000 1.284 32 c CA -0.592 55.891 56.329 0.258 0.000 1.577 32 c CB -0.380 42.267 42.510 0.229 0.000 2.249 32 c HN 0.430 nan 8.230 nan 0.000 0.497 33 V N 1.142 121.097 119.914 0.070 0.000 3.007 33 V HA 0.915 5.035 4.120 0.000 0.000 0.311 33 V C 0.148 176.254 176.094 0.020 0.000 1.120 33 V CA -0.941 61.367 62.300 0.014 0.000 0.980 33 V CB 1.263 33.075 31.823 -0.019 0.000 1.033 33 V HN 1.066 nan 8.190 nan 0.000 0.429 34 A N 1.198 124.021 122.820 0.006 0.000 2.561 34 A HA 0.131 4.451 4.320 0.000 0.000 0.251 34 A C 1.296 178.886 177.584 0.010 0.000 1.062 34 A CA 0.597 52.639 52.037 0.009 0.000 0.761 34 A CB -0.585 18.415 19.000 0.000 0.000 0.986 34 A HN 1.374 nan 8.150 nan 0.000 0.510 35 c N 2.618 121.229 118.600 0.018 0.000 2.413 35 c HA -0.079 4.491 4.570 0.000 0.000 0.292 35 c C 2.536 176.631 174.090 0.009 0.000 1.435 35 c CA 0.926 57.265 56.329 0.017 0.000 1.791 35 c CB -1.643 40.880 42.510 0.022 0.000 1.784 35 c HN 1.007 nan 8.230 nan 0.000 0.548 36 G N 0.321 109.124 108.800 0.005 0.000 2.509 36 G HA2 -0.078 3.882 3.960 0.000 0.000 0.218 36 G HA3 -0.078 3.882 3.960 0.000 0.000 0.218 36 G C 1.450 176.349 174.900 -0.002 0.000 1.124 36 G CA 0.330 45.431 45.100 0.002 0.000 0.776 36 G HN 0.569 nan 8.290 nan 0.000 0.547 37 L N -0.710 120.511 121.223 -0.004 0.000 2.240 37 L HA 0.200 4.540 4.340 0.000 0.000 0.211 37 L C 0.147 177.011 176.870 -0.009 0.000 1.106 37 L CA 0.046 54.881 54.840 -0.009 0.000 0.793 37 L CB -0.123 41.927 42.059 -0.015 0.000 0.927 37 L HN 0.050 nan 8.230 nan 0.000 0.446 38 L N 0.086 121.306 121.223 -0.005 0.000 2.296 38 L HA 0.346 4.686 4.340 0.000 0.000 0.286 38 L C -0.081 176.789 176.870 -0.000 0.000 1.023 38 L CA -0.064 54.773 54.840 -0.005 0.000 0.812 38 L CB 1.481 43.537 42.059 -0.005 0.000 1.223 38 L HN -0.041 nan 8.230 nan 0.000 0.421 39 R N 1.645 122.144 120.500 -0.001 0.000 2.215 39 R HA 0.551 4.891 4.340 0.000 0.000 0.337 39 R C -0.508 175.793 176.300 0.002 0.000 1.010 39 R CA -0.399 55.702 56.100 0.001 0.000 0.871 39 R CB 0.812 31.112 30.300 -0.000 0.000 1.134 39 R HN 0.685 nan 8.270 nan 0.000 0.477 40 T N 1.006 115.563 114.554 0.005 0.000 2.833 40 T HA 0.494 4.844 4.350 0.000 0.000 0.297 40 T C -1.520 173.184 174.700 0.007 0.000 1.015 40 T CA -1.457 60.647 62.100 0.007 0.000 0.963 40 T CB 1.340 70.214 68.868 0.011 0.000 0.955 40 T HN 0.282 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 0.006 0.000 0.000 41 P CB 0.000 31.703 31.700 0.004 0.000 0.000