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 2dx4_1_A DATA FIRST_RESID 1 DATA SEQUENCE INYWLAHAKA GYIVHWTA 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 I HA 0.000 3.596 4.170 -0.956 0.000 0.288 1 I C 0.000 175.635 176.117 -0.803 0.000 1.063 1 I CA 0.000 60.901 61.300 -0.666 0.000 1.566 1 I CB 0.000 37.843 38.000 -0.262 0.000 1.214 2 N N 0.566 118.852 118.700 -0.689 0.000 2.792 2 N HA -0.152 4.432 4.740 -0.260 0.000 0.258 2 N C -1.423 173.895 175.510 -0.319 0.000 1.118 2 N CA 0.256 53.065 53.050 -0.402 0.000 0.672 2 N CB -0.154 38.145 38.487 -0.314 0.000 0.913 2 N HN 0.085 8.137 8.380 -0.547 0.000 0.562 3 Y N -0.431 120.001 120.300 0.220 0.000 2.812 3 Y HA 0.081 4.785 4.550 0.257 0.000 0.354 3 Y C -0.416 175.799 175.900 0.524 0.000 1.276 3 Y CA -1.678 56.625 58.100 0.338 0.000 1.639 3 Y CB -1.392 37.257 38.460 0.315 0.000 1.741 3 Y HN 0.137 8.563 8.280 0.245 0.000 0.479 4 W N 3.442 124.952 121.300 0.350 0.000 2.345 4 W HA -0.242 4.542 4.660 0.207 0.000 0.315 4 W C 1.207 177.887 176.519 0.267 0.000 1.116 4 W CA 1.847 59.337 57.345 0.242 0.000 1.239 4 W CB 0.633 30.172 29.460 0.132 0.000 1.217 4 W HN -0.421 7.989 8.180 0.449 0.039 0.455 5 L N -6.127 115.340 121.223 0.408 0.000 4.884 5 L HA -0.320 4.085 4.340 0.109 0.000 0.430 5 L C -1.671 175.298 176.870 0.164 0.000 1.087 5 L CA -0.077 54.866 54.840 0.172 0.000 1.033 5 L CB -1.420 40.629 42.059 -0.018 0.000 2.030 5 L HN -0.265 8.220 8.230 0.426 0.000 0.762 6 A N -2.709 120.206 122.820 0.158 0.000 2.547 6 A HA -0.206 4.181 4.320 0.112 0.000 0.269 6 A C -0.934 176.696 177.584 0.077 0.000 1.041 6 A CA 1.768 53.831 52.037 0.044 0.000 0.855 6 A CB -0.615 18.263 19.000 -0.203 0.000 0.934 6 A HN -0.082 8.115 8.150 0.195 0.070 0.521 7 H N 0.351 119.413 119.070 -0.014 0.000 1.764 7 H HA 0.105 4.635 4.556 -0.043 0.000 0.140 7 H C -1.252 174.072 175.328 -0.007 0.000 1.105 7 H CA 0.156 56.187 56.048 -0.028 0.000 1.101 7 H CB 1.201 30.937 29.762 -0.044 0.000 0.739 7 H HN -0.094 8.252 8.280 0.110 0.000 0.284 8 A N -0.343 121.904 122.820 -0.955 0.000 2.532 8 A HA -0.032 4.083 4.320 -0.343 0.000 0.140 8 A C -1.606 175.794 177.584 -0.306 0.000 1.501 8 A CA 0.455 52.065 52.037 -0.712 0.000 2.471 8 A CB 0.004 18.484 19.000 -0.867 0.000 2.540 8 A HN -0.198 7.603 8.150 -0.581 0.000 1.089 9 K N 0.594 120.853 120.400 -0.235 0.000 3.415 9 K HA -0.369 4.015 4.320 0.107 0.000 0.271 9 K C -1.635 175.044 176.600 0.131 0.000 0.876 9 K CA 0.498 56.853 56.287 0.114 0.000 0.670 9 K CB -2.162 30.503 32.500 0.275 0.000 1.510 9 K HN 0.167 8.170 8.250 -0.412 0.000 0.455 10 A N -3.879 118.960 122.820 0.032 0.000 2.839 10 A HA -0.218 4.103 4.320 0.001 0.000 0.290 10 A C -0.114 177.483 177.584 0.022 0.000 1.436 10 A CA -0.079 51.975 52.037 0.028 0.000 0.731 10 A CB -1.404 17.626 19.000 0.050 0.000 1.068 10 A HN -0.125 8.022 8.150 -0.024 -0.011 0.457 11 G N -2.446 106.346 108.800 -0.014 0.000 2.422 11 G HA2 -0.277 3.654 3.960 -0.048 0.000 0.301 11 G HA3 -0.277 3.661 3.960 -0.037 0.000 0.301 11 G C -0.366 174.547 174.900 0.021 0.000 0.981 11 G CA 0.487 45.574 45.100 -0.022 0.000 0.994 11 G HN 0.072 8.331 8.290 -0.051 0.000 0.514 12 Y N -1.336 118.941 120.300 -0.040 0.000 2.465 12 Y HA -0.372 4.200 4.550 0.035 0.000 0.289 12 Y C -0.136 175.767 175.900 0.004 0.000 1.150 12 Y CA 2.172 60.286 58.100 0.023 0.000 1.293 12 Y CB 0.264 38.778 38.460 0.090 0.000 0.977 12 Y HN 0.553 8.813 8.280 0.194 0.136 0.556 13 I N -1.573 119.073 120.570 0.127 0.000 2.826 13 I HA -0.308 3.923 4.170 0.102 0.000 0.295 13 I C -0.976 175.026 176.117 -0.193 0.000 1.213 13 I CA 1.273 62.565 61.300 -0.013 0.000 1.436 13 I CB -0.200 37.729 38.000 -0.118 0.000 1.348 13 I HN -0.323 7.888 8.210 0.082 0.048 0.570 14 V N 7.500 127.273 119.914 -0.234 0.000 3.998 14 V HA 0.212 3.976 4.120 -0.593 0.000 0.297 14 V C -1.602 174.101 176.094 -0.653 0.000 1.378 14 V CA -2.392 59.561 62.300 -0.578 0.000 0.949 14 V CB 2.388 33.677 31.823 -0.890 0.000 1.258 14 V HN -0.266 7.943 8.190 0.031 0.000 0.471 15 H N -1.689 117.070 119.070 -0.517 0.000 3.225 15 H HA 0.117 4.830 4.556 0.263 0.000 0.205 15 H C -1.307 173.864 175.328 -0.262 0.000 1.314 15 H CA -0.323 55.636 56.048 -0.148 0.000 1.336 15 H CB 0.512 30.250 29.762 -0.039 0.000 2.276 15 H HN -0.023 7.507 8.280 -1.251 0.000 0.535 16 W N 0.603 121.892 121.300 -0.017 0.000 1.644 16 W HA 0.109 4.762 4.660 -0.012 0.000 0.429 16 W C 0.101 176.517 176.519 -0.171 0.000 1.980 16 W CA 0.268 57.559 57.345 -0.090 0.000 2.191 16 W CB 0.669 30.064 29.460 -0.108 0.000 1.542 16 W HN -0.244 7.636 8.180 -0.499 0.000 0.799 17 T N -2.097 112.527 114.554 0.117 0.000 3.588 17 T HA -0.012 4.259 4.350 -0.133 0.000 0.428 17 T C -1.310 173.375 174.700 -0.024 0.000 1.584 17 T CA -0.109 61.975 62.100 -0.025 0.000 1.128 17 T CB 0.456 69.328 68.868 0.006 0.000 1.488 17 T HN -0.251 8.104 8.240 0.192 0.000 0.460 18 A N 0.000 122.779 122.820 -0.069 0.000 0.000 18 A HA 0.000 4.279 4.320 -0.068 0.000 0.000 18 A CA 0.000 52.001 52.037 -0.061 0.000 0.000 18 A CB 0.000 18.957 19.000 -0.072 0.000 0.000 18 A HN 0.000 8.089 8.150 -0.101 0.000 0.000