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 1fac_1_A DATA FIRST_RESID 1 DATA SEQUENCE TRYLRIHPQS WVHQIALRME V 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.706 174.700 0.010 0.000 1.109 1 T CA 0.000 62.056 62.100 -0.074 0.000 1.349 1 T CB 0.000 68.697 68.868 -0.286 0.000 0.612 2 R N 1.909 122.486 120.500 0.127 0.000 2.772 2 R HA 0.301 13.980 4.340 15.564 0.000 0.358 2 R C -0.601 175.804 176.300 0.175 0.000 1.143 2 R CA -0.322 55.839 56.100 0.102 0.000 1.153 2 R CB -0.186 30.138 30.300 0.040 0.000 1.329 2 R HN 0.567 nan 8.270 nan 0.000 0.615 3 Y N 0.157 120.394 120.300 -0.106 0.000 2.471 3 Y HA 0.164 14.108 4.550 15.656 0.000 0.286 3 Y C 0.610 176.434 175.900 -0.126 0.000 1.188 3 Y CA -0.064 57.956 58.100 -0.133 0.000 1.286 3 Y CB 0.436 38.840 38.460 -0.094 0.000 1.072 3 Y HN 0.217 nan 8.280 nan 0.000 0.517 4 L N -0.788 120.456 121.223 0.034 0.000 3.034 4 L HA 0.360 14.039 4.340 15.564 0.000 0.245 4 L C 1.098 177.928 176.870 -0.067 0.000 1.295 4 L CA 0.141 54.972 54.840 -0.015 0.000 1.068 4 L CB 0.073 42.129 42.059 -0.005 0.000 1.426 4 L HN -0.004 nan 8.230 nan 0.000 0.531 5 R N -0.415 120.001 120.500 -0.140 0.000 4.515 5 R HA 0.212 13.890 4.340 15.564 0.000 0.095 5 R C 0.202 176.237 176.300 -0.441 0.000 0.665 5 R CA -0.539 55.429 56.100 -0.220 0.000 1.345 5 R CB 0.299 30.499 30.300 -0.168 0.000 1.556 5 R HN 0.145 nan 8.270 nan 0.000 0.411 6 I N 4.721 125.005 120.570 -0.477 0.000 2.996 6 I HA -0.141 13.368 4.170 15.564 0.000 0.310 6 I C -0.435 175.325 176.117 -0.595 0.000 1.225 6 I CA 0.445 61.340 61.300 -0.675 0.000 1.442 6 I CB -0.071 37.409 38.000 -0.867 0.000 1.334 6 I HN 0.145 nan 8.210 nan 0.000 0.550 7 H N 9.105 128.024 119.070 -0.252 0.000 2.944 7 H HA 0.186 14.078 4.556 15.560 0.000 0.278 7 H C -1.490 173.740 175.328 -0.164 0.000 1.083 7 H CA -1.217 54.740 56.048 -0.151 0.000 1.479 7 H CB 0.025 29.746 29.762 -0.068 0.000 1.486 7 H HN 0.529 nan 8.280 nan 0.000 0.493 8 P HA -0.180 nan 4.420 nan 0.000 0.221 8 P C 1.496 178.858 177.300 0.102 0.000 1.155 8 P CA 0.764 63.850 63.100 -0.024 0.000 0.812 8 P CB 0.548 32.223 31.700 -0.041 0.000 0.801 9 Q N 1.751 121.611 119.800 0.101 0.000 1.993 9 Q HA -0.131 13.547 4.340 15.564 0.000 0.202 9 Q C 2.164 178.251 176.000 0.146 0.000 0.984 9 Q CA 2.927 58.793 55.803 0.105 0.000 0.837 9 Q CB -0.735 28.046 28.738 0.071 0.000 0.902 9 Q HN 0.318 nan 8.270 nan 0.000 0.423 10 S N -1.546 114.250 115.700 0.160 0.000 2.470 10 S HA -0.068 13.741 4.470 15.564 0.000 0.225 10 S C 1.588 176.327 174.600 0.232 0.000 1.006 10 S CA 0.322 58.618 58.200 0.161 0.000 0.934 10 S CB -0.755 62.515 63.200 0.117 0.000 0.778 10 S HN 0.545 nan 8.310 nan 0.000 0.517 11 W N 2.023 123.352 121.300 0.047 0.000 2.467 11 W HA 0.136 4.747 4.660 -0.083 0.000 0.275 11 W C 1.835 178.369 176.519 0.024 0.000 1.239 11 W CA 0.550 57.913 57.345 0.029 0.000 1.266 11 W CB -0.105 29.357 29.460 0.004 0.000 1.112 11 W HN 0.125 nan 8.180 nan 0.000 0.576 12 V N -0.789 119.303 119.914 0.296 0.000 2.809 12 V HA -0.251 13.207 4.120 15.564 0.000 0.256 12 V C 1.086 177.185 176.094 0.008 0.000 1.080 12 V CA 1.792 64.183 62.300 0.152 0.000 1.102 12 V CB -0.889 31.016 31.823 0.138 0.000 0.705 12 V HN 0.135 nan 8.190 nan 0.000 0.475 13 H N -0.286 118.785 119.070 0.000 0.000 2.538 13 H HA 0.114 14.005 4.556 15.558 0.000 0.286 13 H C 1.867 177.154 175.328 -0.068 0.000 1.035 13 H CA 0.217 56.250 56.048 -0.025 0.000 1.169 13 H CB 0.383 30.144 29.762 -0.001 0.000 1.417 13 H HN 0.574 nan 8.280 nan 0.000 0.567 14 Q N -1.260 118.512 119.800 -0.048 0.000 2.422 14 Q HA 0.029 13.707 4.340 15.564 0.000 0.255 14 Q C 1.104 176.983 176.000 -0.201 0.000 0.864 14 Q CA 0.116 55.846 55.803 -0.122 0.000 0.968 14 Q CB 0.411 29.040 28.738 -0.182 0.000 1.130 14 Q HN 0.226 nan 8.270 nan 0.000 0.556 15 I N 2.863 123.262 120.570 -0.285 0.000 2.193 15 I HA -0.075 13.433 4.170 15.564 0.000 0.240 15 I C 2.593 178.610 176.117 -0.167 0.000 1.084 15 I CA 1.434 62.573 61.300 -0.269 0.000 1.365 15 I CB -1.363 36.430 38.000 -0.344 0.000 1.064 15 I HN 0.231 nan 8.210 nan 0.000 0.410 16 A N 0.440 123.164 122.820 -0.161 0.000 1.978 16 A HA -0.152 13.506 4.320 15.564 0.000 0.220 16 A C 2.344 179.855 177.584 -0.121 0.000 1.170 16 A CA 1.569 53.518 52.037 -0.147 0.000 0.636 16 A CB -0.927 17.941 19.000 -0.220 0.000 0.810 16 A HN 0.448 nan 8.150 nan 0.000 0.448 17 L N -1.587 119.570 121.223 -0.110 0.000 2.179 17 L HA -0.007 13.672 4.340 15.564 0.000 0.208 17 L C 2.643 179.479 176.870 -0.057 0.000 1.096 17 L CA 1.383 56.183 54.840 -0.066 0.000 0.779 17 L CB -0.342 41.702 42.059 -0.025 0.000 0.922 17 L HN 0.442 nan 8.230 nan 0.000 0.443 18 R N 0.074 120.531 120.500 -0.072 0.000 2.200 18 R HA -0.016 13.662 4.340 15.564 0.000 0.208 18 R C 1.272 177.538 176.300 -0.057 0.000 1.033 18 R CA 0.724 56.786 56.100 -0.064 0.000 1.000 18 R CB 0.142 30.394 30.300 -0.081 0.000 0.906 18 R HN 0.161 nan 8.270 nan 0.000 0.462 19 M N 1.934 121.496 119.600 -0.063 0.000 2.637 19 M HA 0.147 13.965 4.480 15.564 0.000 0.286 19 M C -0.672 175.604 176.300 -0.040 0.000 1.246 19 M CA 0.132 55.402 55.300 -0.051 0.000 0.978 19 M CB 1.016 33.583 32.600 -0.056 0.000 1.417 19 M HN 0.042 nan 8.290 nan 0.000 0.487 20 E N -1.606 118.571 120.200 -0.038 0.000 2.513 20 E HA -0.164 13.524 4.350 15.564 0.000 0.257 20 E C 0.339 176.920 176.600 -0.031 0.000 1.098 20 E CA 0.798 57.181 56.400 -0.029 0.000 0.752 20 E CB -2.888 26.799 29.700 -0.022 0.000 1.324 20 E HN 0.466 nan 8.360 nan 0.000 0.403 21 V N 0.000 119.889 119.914 -0.042 0.000 2.409 21 V HA 0.000 13.458 4.120 15.564 0.000 0.244 21 V CA 0.000 62.272 62.300 -0.046 0.000 1.235 21 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 21 V HN 0.000 nan 8.190 nan 0.000 0.556