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 7ins_1_C 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 3.951 3.960 -0.015 0.000 0.244 1 G C 0.000 174.908 174.900 0.014 0.000 0.946 1 G CA 0.000 45.122 45.100 0.036 0.000 0.502 2 I N 0.804 121.299 120.570 -0.124 0.000 2.394 2 I HA -0.077 4.085 4.170 -0.015 0.000 0.251 2 I C 2.219 178.224 176.117 -0.186 0.000 1.136 2 I CA 1.040 62.135 61.300 -0.342 0.000 1.425 2 I CB 0.033 37.332 38.000 -1.168 0.000 1.079 2 I HN 0.291 nan 8.210 nan 0.000 0.425 3 V N 2.412 122.243 119.914 -0.138 0.000 2.295 3 V HA -0.243 3.868 4.120 -0.015 0.000 0.246 3 V C 2.576 178.640 176.094 -0.050 0.000 1.049 3 V CA 2.267 64.515 62.300 -0.088 0.000 1.024 3 V CB -0.795 30.987 31.823 -0.068 0.000 0.648 3 V HN 0.586 nan 8.190 nan 0.000 0.447 4 E N -0.238 119.944 120.200 -0.030 0.000 2.216 4 E HA -0.230 4.111 4.350 -0.015 0.000 0.192 4 E C 1.985 178.585 176.600 -0.000 0.000 0.988 4 E CA 0.874 57.267 56.400 -0.011 0.000 0.834 4 E CB -0.237 29.461 29.700 -0.003 0.000 0.772 4 E HN 0.610 nan 8.360 nan 0.000 0.479 5 Q N 0.554 120.360 119.800 0.010 0.000 1.990 5 Q HA -0.032 4.299 4.340 -0.015 0.000 0.200 5 Q C 2.171 178.181 176.000 0.017 0.000 0.980 5 Q CA 2.320 58.142 55.803 0.031 0.000 0.832 5 Q CB -0.145 28.643 28.738 0.084 0.000 0.897 5 Q HN 0.344 nan 8.270 nan 0.000 0.427 6 c N -1.005 117.594 118.600 -0.002 0.000 2.618 6 c HA 0.133 4.694 4.570 -0.015 0.000 0.264 6 c C 1.867 175.945 174.090 -0.020 0.000 1.334 6 c CA -0.469 55.853 56.329 -0.011 0.000 1.731 6 c CB -0.745 41.745 42.510 -0.034 0.000 1.852 6 c HN 0.600 nan 8.230 nan 0.000 0.566 7 C N -0.052 119.234 119.300 -0.023 0.000 3.065 7 C HA 0.066 4.517 4.460 -0.015 0.000 0.285 7 C C 2.493 177.477 174.990 -0.011 0.000 1.257 7 C CA 0.447 59.453 59.018 -0.021 0.000 1.691 7 C CB -1.225 26.497 27.740 -0.029 0.000 2.089 7 C HN 0.662 nan 8.230 nan 0.000 0.630 8 T N -0.489 114.061 114.554 -0.006 0.000 2.939 8 T HA 0.040 4.382 4.350 -0.015 0.000 0.254 8 T C 0.828 175.529 174.700 0.002 0.000 1.041 8 T CA 1.111 63.210 62.100 -0.002 0.000 1.142 8 T CB 0.113 68.981 68.868 0.001 0.000 0.874 8 T HN 0.333 nan 8.240 nan 0.000 0.452 9 S N 0.493 116.196 115.700 0.005 0.000 2.548 9 S HA 0.635 5.096 4.470 -0.015 0.000 0.286 9 S C -1.090 173.516 174.600 0.011 0.000 1.098 9 S CA -0.917 57.288 58.200 0.009 0.000 0.930 9 S CB 1.348 64.555 63.200 0.012 0.000 1.070 9 S HN 0.382 nan 8.310 nan 0.000 0.480 10 I N 1.791 122.369 120.570 0.013 0.000 2.371 10 I HA 0.494 4.655 4.170 -0.015 0.000 0.290 10 I C -0.264 175.868 176.117 0.024 0.000 1.028 10 I CA -0.541 60.768 61.300 0.015 0.000 1.345 10 I CB -0.331 37.676 38.000 0.012 0.000 1.407 10 I HN 0.474 nan 8.210 nan 0.000 0.501 11 c N 5.718 124.334 118.600 0.027 0.000 2.459 11 c HA 0.660 5.221 4.570 -0.015 0.000 0.374 11 c C 1.034 175.151 174.090 0.046 0.000 1.241 11 c CA -0.161 56.192 56.329 0.039 0.000 2.352 11 c CB 0.451 42.990 42.510 0.049 0.000 2.490 11 c HN 0.972 nan 8.230 nan 0.000 0.583 12 S N 1.728 117.463 115.700 0.060 0.000 2.632 12 S HA 0.319 4.780 4.470 -0.015 0.000 0.267 12 S C 0.687 175.339 174.600 0.087 0.000 1.276 12 S CA -0.556 57.693 58.200 0.081 0.000 0.998 12 S CB 0.421 63.694 63.200 0.123 0.000 0.953 12 S HN 0.573 nan 8.310 nan 0.000 0.547 13 L N 0.765 122.048 121.223 0.100 0.000 2.131 13 L HA 0.005 4.336 4.340 -0.015 0.000 0.210 13 L C 2.266 179.218 176.870 0.137 0.000 1.092 13 L CA 1.553 56.452 54.840 0.099 0.000 0.759 13 L CB -0.896 41.216 42.059 0.089 0.000 0.903 13 L HN 0.909 nan 8.230 nan 0.000 0.435 14 Y N 0.075 120.387 120.300 0.020 0.000 2.200 14 Y HA -0.239 4.310 4.550 -0.001 0.000 0.290 14 Y C 2.390 178.295 175.900 0.009 0.000 1.137 14 Y CA 1.668 59.774 58.100 0.009 0.000 1.163 14 Y CB -0.466 37.996 38.460 0.004 0.000 0.988 14 Y HN 0.305 nan 8.280 nan 0.000 0.518 15 Q N 0.087 119.787 119.800 -0.166 0.000 2.084 15 Q HA -0.147 4.184 4.340 -0.015 0.000 0.202 15 Q C 2.341 178.307 176.000 -0.057 0.000 0.978 15 Q CA 1.960 57.628 55.803 -0.225 0.000 0.844 15 Q CB -0.291 28.410 28.738 -0.063 0.000 0.898 15 Q HN 0.487 nan 8.270 nan 0.000 0.426 16 L N 0.585 121.842 121.223 0.057 0.000 2.083 16 L HA -0.189 4.143 4.340 -0.015 0.000 0.209 16 L C 2.292 179.246 176.870 0.140 0.000 1.083 16 L CA 1.040 55.978 54.840 0.165 0.000 0.752 16 L CB -0.325 41.797 42.059 0.106 0.000 0.899 16 L HN 0.277 nan 8.230 nan 0.000 0.433 17 E N 0.386 120.608 120.200 0.037 0.000 2.209 17 E HA -0.285 4.056 4.350 -0.015 0.000 0.196 17 E C 1.804 178.358 176.600 -0.075 0.000 0.993 17 E CA 1.100 57.508 56.400 0.015 0.000 0.819 17 E CB -0.013 29.710 29.700 0.040 0.000 0.745 17 E HN 0.379 nan 8.360 nan 0.000 0.477 18 N N -0.477 118.091 118.700 -0.219 0.000 2.192 18 N HA -0.218 4.513 4.740 -0.015 0.000 0.188 18 N C 0.863 176.068 175.510 -0.508 0.000 1.013 18 N CA 1.460 54.248 53.050 -0.436 0.000 0.863 18 N CB -0.096 38.010 38.487 -0.634 0.000 0.990 18 N HN 0.262 nan 8.380 nan 0.000 0.430 19 Y N -0.819 119.450 120.300 -0.052 0.000 2.482 19 Y HA 0.326 4.868 4.550 -0.013 0.000 0.270 19 Y C 0.898 176.786 175.900 -0.020 0.000 1.152 19 Y CA -0.727 57.353 58.100 -0.033 0.000 1.292 19 Y CB -0.474 37.968 38.460 -0.029 0.000 1.070 19 Y HN 0.006 nan 8.280 nan 0.000 0.528 20 C N 1.610 120.961 119.300 0.084 0.000 2.604 20 C HA 0.130 4.581 4.460 -0.015 0.000 0.396 20 C C 0.926 175.932 174.990 0.028 0.000 1.282 20 C CA -0.895 58.156 59.018 0.054 0.000 2.292 20 C CB -0.410 27.352 27.740 0.037 0.000 2.633 20 C HN 0.488 nan 8.230 nan 0.000 0.620 21 N N 0.000 118.716 118.700 0.027 0.000 1.763 21 N HA 0.000 4.731 4.740 -0.015 0.000 0.220 21 N CA 0.000 53.060 53.050 0.017 0.000 0.885 21 N CB 0.000 38.499 38.487 0.020 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667