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 3i3z_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.939 174.900 0.065 0.000 0.946 1 G CA 0.000 45.152 45.100 0.086 0.000 0.502 2 I N 0.265 120.821 120.570 -0.023 0.000 2.361 2 I HA -0.111 4.060 4.170 0.002 0.000 0.251 2 I C 2.440 178.500 176.117 -0.096 0.000 1.133 2 I CA 1.348 62.547 61.300 -0.169 0.000 1.413 2 I CB -0.051 37.571 38.000 -0.630 0.000 1.073 2 I HN 0.222 nan 8.210 nan 0.000 0.424 3 V N 0.994 120.865 119.914 -0.072 0.000 2.358 3 V HA -0.258 3.864 4.120 0.002 0.000 0.246 3 V C 2.329 178.412 176.094 -0.018 0.000 1.047 3 V CA 1.962 64.235 62.300 -0.046 0.000 1.035 3 V CB -0.697 31.105 31.823 -0.036 0.000 0.658 3 V HN 0.409 nan 8.190 nan 0.000 0.452 4 E N -0.137 120.062 120.200 -0.002 0.000 2.110 4 E HA -0.184 4.167 4.350 0.002 0.000 0.193 4 E C 2.294 178.906 176.600 0.019 0.000 0.988 4 E CA 0.982 57.389 56.400 0.011 0.000 0.804 4 E CB -0.250 29.462 29.700 0.019 0.000 0.745 4 E HN 0.513 nan 8.360 nan 0.000 0.458 5 Q N -1.310 118.509 119.800 0.031 0.000 2.269 5 Q HA 0.089 4.430 4.340 0.002 0.000 0.201 5 Q C 1.583 177.606 176.000 0.038 0.000 0.946 5 Q CA 0.689 56.522 55.803 0.049 0.000 0.877 5 Q CB 0.203 28.998 28.738 0.094 0.000 0.963 5 Q HN 0.318 nan 8.270 nan 0.000 0.472 6 c N -1.720 116.889 118.600 0.016 0.000 3.449 6 c HA 0.221 4.792 4.570 0.002 0.000 0.404 6 c C 2.417 176.504 174.090 -0.004 0.000 1.383 6 c CA -0.495 55.839 56.329 0.009 0.000 1.936 6 c CB -0.292 42.216 42.510 -0.003 0.000 2.738 6 c HN 0.633 nan 8.230 nan 0.000 0.663 7 C N 0.435 119.728 119.300 -0.011 0.000 2.519 7 C HA 0.064 4.525 4.460 0.002 0.000 0.297 7 C C 2.760 177.747 174.990 -0.005 0.000 1.414 7 C CA 1.399 60.410 59.018 -0.012 0.000 1.893 7 C CB -0.942 26.786 27.740 -0.021 0.000 2.134 7 C HN 0.531 nan 8.230 nan 0.000 0.580 8 T N 1.263 115.815 114.554 -0.003 0.000 2.995 8 T HA 0.095 4.446 4.350 0.002 0.000 0.269 8 T C 0.670 175.372 174.700 0.004 0.000 1.091 8 T CA 1.110 63.210 62.100 -0.000 0.000 1.128 8 T CB -0.120 68.748 68.868 0.001 0.000 0.891 8 T HN 0.620 nan 8.240 nan 0.000 0.492 9 S N -0.468 115.236 115.700 0.007 0.000 2.704 9 S HA 0.594 5.066 4.470 0.002 0.000 0.296 9 S C -0.463 174.144 174.600 0.012 0.000 1.138 9 S CA -0.917 57.289 58.200 0.010 0.000 0.875 9 S CB 1.604 64.812 63.200 0.014 0.000 1.151 9 S HN 0.177 nan 8.310 nan 0.000 0.500 10 I N 1.346 121.924 120.570 0.013 0.000 2.556 10 I HA 0.099 4.270 4.170 0.002 0.000 0.284 10 I C 0.663 176.795 176.117 0.025 0.000 1.114 10 I CA -0.154 61.155 61.300 0.015 0.000 1.418 10 I CB 0.268 38.276 38.000 0.013 0.000 1.394 10 I HN 0.562 nan 8.210 nan 0.000 0.552 11 c N 5.470 124.086 118.600 0.027 0.000 2.563 11 c HA 0.540 5.111 4.570 0.002 0.000 0.358 11 c C 0.664 174.785 174.090 0.052 0.000 1.336 11 c CA -0.123 56.231 56.329 0.042 0.000 2.454 11 c CB 0.351 42.881 42.510 0.034 0.000 2.448 11 c HN 0.920 nan 8.230 nan 0.000 0.670 12 S N 2.246 117.992 115.700 0.077 0.000 2.564 12 S HA 0.430 4.901 4.470 0.002 0.000 0.274 12 S C 0.019 174.686 174.600 0.111 0.000 1.124 12 S CA -0.656 57.597 58.200 0.089 0.000 0.869 12 S CB 1.283 64.543 63.200 0.100 0.000 1.105 12 S HN 0.835 nan 8.310 nan 0.000 0.472 13 L N 1.617 122.901 121.223 0.102 0.000 2.083 13 L HA 0.068 4.409 4.340 0.002 0.000 0.209 13 L C 2.027 178.963 176.870 0.111 0.000 1.083 13 L CA 1.873 56.766 54.840 0.089 0.000 0.752 13 L CB -1.229 40.872 42.059 0.070 0.000 0.899 13 L HN 0.923 nan 8.230 nan 0.000 0.433 14 Y N 0.070 120.384 120.300 0.024 0.000 2.114 14 Y HA -0.335 4.215 4.550 0.000 0.000 0.282 14 Y C 2.588 178.501 175.900 0.023 0.000 1.165 14 Y CA 2.358 60.468 58.100 0.016 0.000 1.148 14 Y CB -0.089 38.377 38.460 0.010 0.000 0.972 14 Y HN 0.363 nan 8.280 nan 0.000 0.504 15 Q N -0.245 119.727 119.800 0.287 0.000 2.123 15 Q HA -0.143 4.198 4.340 0.002 0.000 0.199 15 Q C 2.354 178.473 176.000 0.200 0.000 0.966 15 Q CA 1.488 57.427 55.803 0.226 0.000 0.845 15 Q CB -0.135 28.751 28.738 0.247 0.000 0.907 15 Q HN 0.532 nan 8.270 nan 0.000 0.439 16 L N 0.810 122.137 121.223 0.174 0.000 2.042 16 L HA -0.215 4.126 4.340 0.002 0.000 0.210 16 L C 2.105 179.062 176.870 0.144 0.000 1.076 16 L CA 1.271 56.225 54.840 0.190 0.000 0.749 16 L CB -0.314 41.806 42.059 0.102 0.000 0.893 16 L HN 0.247 nan 8.230 nan 0.000 0.432 17 E N -0.254 119.956 120.200 0.017 0.000 2.338 17 E HA -0.160 4.191 4.350 0.002 0.000 0.197 17 E C 1.551 178.077 176.600 -0.122 0.000 1.007 17 E CA 0.345 56.713 56.400 -0.053 0.000 0.849 17 E CB -0.090 29.545 29.700 -0.108 0.000 0.774 17 E HN 0.457 nan 8.360 nan 0.000 0.506 18 N N 0.013 118.593 118.700 -0.200 0.000 2.443 18 N HA -0.129 4.612 4.740 0.002 0.000 0.184 18 N C 0.599 175.817 175.510 -0.487 0.000 1.037 18 N CA 0.962 53.786 53.050 -0.376 0.000 0.896 18 N CB 0.014 38.208 38.487 -0.488 0.000 0.959 18 N HN 0.351 nan 8.380 nan 0.000 0.442 19 Y N -0.777 119.500 120.300 -0.037 0.000 2.458 19 Y HA 0.259 4.810 4.550 0.002 0.000 0.256 19 Y C 0.848 176.734 175.900 -0.024 0.000 1.159 19 Y CA -0.729 57.357 58.100 -0.023 0.000 1.261 19 Y CB 0.144 38.596 38.460 -0.013 0.000 1.119 19 Y HN -0.119 nan 8.280 nan 0.000 0.524 20 C N 1.564 120.897 119.300 0.055 0.000 2.652 20 C HA 0.114 4.575 4.460 0.002 0.000 0.412 20 C C 0.903 175.896 174.990 0.005 0.000 1.294 20 C CA -0.879 58.155 59.018 0.028 0.000 2.127 20 C CB -0.516 27.224 27.740 0.000 0.000 2.691 20 C HN 0.493 nan 8.230 nan 0.000 0.615 21 N N 0.000 118.705 118.700 0.009 0.000 1.763 21 N HA 0.000 4.741 4.740 0.002 0.000 0.220 21 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 21 N CB 0.000 38.490 38.487 0.005 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667