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 1ncr_1_D DATA FIRST_RESID 1 DATA SEQUENCE GAQVSRQXXX XXXXXXXXXX XXSLNYFNIN YFKDAASSGA SRLD 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.828 174.900 -0.120 0.000 0.946 1 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 2 A N 1.206 123.979 122.820 -0.079 0.000 2.398 2 A HA 0.772 5.092 4.320 -0.000 0.000 0.301 2 A C -0.181 177.366 177.584 -0.060 0.000 1.041 2 A CA -0.607 51.387 52.037 -0.071 0.000 0.711 2 A CB 1.832 20.838 19.000 0.010 0.000 1.240 2 A HN 0.361 nan 8.150 nan 0.000 0.420 3 Q N 3.213 122.944 119.800 -0.115 0.000 2.963 3 Q HA 0.304 4.644 4.340 -0.000 0.000 0.262 3 Q C -0.883 175.011 176.000 -0.177 0.000 1.318 3 Q CA -0.164 55.572 55.803 -0.111 0.000 1.089 3 Q CB 0.145 28.830 28.738 -0.088 0.000 1.424 3 Q HN 0.585 nan 8.270 nan 0.000 0.560 4 V N 2.470 122.292 119.914 -0.153 0.000 2.493 4 V HA 0.034 4.154 4.120 -0.000 0.000 0.292 4 V C 0.512 176.461 176.094 -0.242 0.000 1.016 4 V CA 0.418 62.532 62.300 -0.310 0.000 1.097 4 V CB 0.750 32.468 31.823 -0.174 0.000 0.947 4 V HN 0.540 nan 8.190 nan 0.000 0.479 5 S N 5.075 120.608 115.700 -0.279 0.000 2.768 5 S HA 0.836 5.305 4.470 -0.000 0.000 0.300 5 S C -0.109 174.395 174.600 -0.160 0.000 1.122 5 S CA -0.832 57.295 58.200 -0.121 0.000 0.995 5 S CB 1.816 65.030 63.200 0.025 0.000 1.195 5 S HN 0.806 nan 8.310 nan 0.000 0.547 6 R N 0.480 120.929 120.500 -0.085 0.000 2.629 6 R HA 0.493 4.833 4.340 -0.000 0.000 0.266 6 R C -1.865 174.411 176.300 -0.041 0.000 1.051 6 R CA -0.346 55.712 56.100 -0.070 0.000 0.895 6 R CB 1.454 31.719 30.300 -0.058 0.000 1.246 6 R HN 0.805 nan 8.270 nan 0.000 0.459 24 L N 5.574 126.799 121.223 0.002 0.000 2.335 24 L HA 0.578 4.918 4.340 -0.000 0.000 0.268 24 L C -0.854 176.005 176.870 -0.019 0.000 1.037 24 L CA -0.237 54.607 54.840 0.006 0.000 0.895 24 L CB 0.541 42.599 42.059 -0.001 0.000 1.266 24 L HN 0.639 nan 8.230 nan 0.000 0.439 25 N N 3.971 122.651 118.700 -0.034 0.000 2.415 25 N HA 0.061 4.801 4.740 -0.000 0.000 0.246 25 N C -0.894 174.440 175.510 -0.293 0.000 1.078 25 N CA -0.294 52.633 53.050 -0.204 0.000 0.942 25 N CB 0.781 39.124 38.487 -0.240 0.000 1.140 25 N HN 0.406 nan 8.380 nan 0.000 0.501 26 Y N 2.362 122.421 120.300 -0.400 0.000 2.359 26 Y HA 0.259 4.809 4.550 -0.000 0.000 0.330 26 Y C -0.863 174.731 175.900 -0.510 0.000 1.143 26 Y CA -0.724 57.200 58.100 -0.292 0.000 1.318 26 Y CB 0.354 38.717 38.460 -0.161 0.000 1.234 26 Y HN 0.299 nan 8.280 nan 0.000 0.522 27 F N 5.296 124.964 119.950 -0.470 0.000 2.564 27 F HA 0.259 4.786 4.527 -0.000 0.000 0.361 27 F C 0.153 175.535 175.800 -0.697 0.000 1.161 27 F CA -0.732 56.982 58.000 -0.477 0.000 1.198 27 F CB 0.537 39.411 39.000 -0.209 0.000 1.424 27 F HN 0.537 nan 8.300 nan 0.000 0.517 28 N N 4.083 122.295 118.700 -0.813 0.000 2.448 28 N HA 0.313 5.053 4.740 -0.000 0.000 0.250 28 N C -0.598 174.742 175.510 -0.284 0.000 1.136 28 N CA -0.058 52.660 53.050 -0.553 0.000 0.953 28 N CB 0.437 38.662 38.487 -0.436 0.000 1.251 28 N HN 0.419 nan 8.380 nan 0.000 0.502 29 I N 2.037 122.437 120.570 -0.284 0.000 2.353 29 I HA 0.145 4.315 4.170 -0.000 0.000 0.293 29 I C -0.011 175.813 176.117 -0.488 0.000 0.992 29 I CA -0.803 60.256 61.300 -0.402 0.000 1.268 29 I CB 1.385 39.031 38.000 -0.591 0.000 1.387 29 I HN 0.450 nan 8.210 nan 0.000 0.478 30 N N 4.527 122.993 118.700 -0.390 0.000 2.511 30 N HA 0.248 4.988 4.740 -0.000 0.000 0.249 30 N C 0.099 175.415 175.510 -0.324 0.000 0.971 30 N CA -0.310 52.587 53.050 -0.256 0.000 0.938 30 N CB 0.569 38.998 38.487 -0.097 0.000 1.131 30 N HN 0.330 nan 8.380 nan 0.000 0.505 31 Y N 2.048 122.234 120.300 -0.190 0.000 2.373 31 Y HA 0.145 4.695 4.550 0.000 0.000 0.293 31 Y C 0.070 175.561 175.900 -0.682 0.000 1.129 31 Y CA 0.759 58.560 58.100 -0.498 0.000 1.226 31 Y CB -0.030 37.966 38.460 -0.773 0.000 1.000 31 Y HN 0.384 nan 8.280 nan 0.000 0.549 32 F N -0.887 119.140 119.950 0.129 0.000 2.575 32 F HA 0.402 4.929 4.527 -0.000 0.000 0.330 32 F C 0.851 176.674 175.800 0.038 0.000 1.056 32 F CA -1.567 56.479 58.000 0.077 0.000 0.964 32 F CB 1.102 40.145 39.000 0.071 0.000 1.258 32 F HN -0.434 nan 8.300 nan 0.000 0.484 33 K N 0.628 121.152 120.400 0.208 0.000 2.551 33 K HA 0.132 4.452 4.320 -0.000 0.000 0.204 33 K C -0.907 175.751 176.600 0.098 0.000 1.033 33 K CA 0.217 56.571 56.287 0.112 0.000 1.187 33 K CB -0.229 32.318 32.500 0.078 0.000 0.900 33 K HN 0.467 nan 8.250 nan 0.000 0.499 34 D N -0.360 120.114 120.400 0.124 0.000 2.646 34 D HA 0.160 4.800 4.640 -0.000 0.000 0.245 34 D C 0.484 176.829 176.300 0.076 0.000 1.099 34 D CA -0.246 53.801 54.000 0.077 0.000 0.849 34 D CB 2.059 42.892 40.800 0.054 0.000 1.448 34 D HN -0.016 nan 8.370 nan 0.000 0.489 35 A N 1.874 124.724 122.820 0.050 0.000 1.972 35 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 35 A C 1.969 179.579 177.584 0.044 0.000 1.169 35 A CA 1.957 54.021 52.037 0.044 0.000 0.635 35 A CB -0.309 18.709 19.000 0.030 0.000 0.810 35 A HN 0.620 nan 8.150 nan 0.000 0.446 36 A N -0.523 122.316 122.820 0.032 0.000 1.972 36 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 36 A C 2.364 179.963 177.584 0.024 0.000 1.169 36 A CA 1.939 53.988 52.037 0.020 0.000 0.635 36 A CB -0.739 18.263 19.000 0.003 0.000 0.810 36 A HN 0.441 nan 8.150 nan 0.000 0.446 37 S N 0.435 116.160 115.700 0.041 0.000 2.423 37 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 37 S C 1.369 176.050 174.600 0.135 0.000 1.014 37 S CA 0.736 58.970 58.200 0.057 0.000 0.965 37 S CB -0.457 62.815 63.200 0.120 0.000 0.785 37 S HN 0.836 nan 8.310 nan 0.000 0.495 38 S N 1.171 116.947 115.700 0.127 0.000 2.589 38 S HA 0.509 4.979 4.470 -0.000 0.000 0.265 38 S C 0.835 175.493 174.600 0.096 0.000 1.342 38 S CA -0.483 57.791 58.200 0.124 0.000 1.005 38 S CB 0.522 63.772 63.200 0.083 0.000 0.909 38 S HN 0.327 nan 8.310 nan 0.000 0.555 39 G N 0.185 109.046 108.800 0.101 0.000 2.583 39 G HA2 0.493 4.453 3.960 -0.000 0.000 0.275 39 G HA3 0.493 4.453 3.960 -0.000 0.000 0.275 39 G C 0.345 175.282 174.900 0.062 0.000 1.342 39 G CA -0.569 44.581 45.100 0.083 0.000 1.030 39 G HN 1.338 nan 8.290 nan 0.000 0.520 40 A N -0.538 122.314 122.820 0.054 0.000 2.555 40 A HA 0.427 4.747 4.320 -0.000 0.000 0.233 40 A C 1.057 178.667 177.584 0.044 0.000 1.060 40 A CA 0.371 52.434 52.037 0.043 0.000 0.759 40 A CB -0.198 18.825 19.000 0.038 0.000 0.995 40 A HN 0.731 nan 8.150 nan 0.000 0.506 41 S N 0.784 116.505 115.700 0.035 0.000 2.624 41 S HA 0.327 4.797 4.470 -0.000 0.000 0.263 41 S C 0.734 175.353 174.600 0.030 0.000 1.287 41 S CA -0.461 57.759 58.200 0.033 0.000 0.990 41 S CB 0.444 63.660 63.200 0.026 0.000 0.950 41 S HN 0.687 nan 8.310 nan 0.000 0.561 42 R N 0.147 120.665 120.500 0.029 0.000 2.577 42 R HA 0.443 4.783 4.340 -0.000 0.000 0.269 42 R C -0.361 175.947 176.300 0.013 0.000 1.084 42 R CA -0.456 55.657 56.100 0.021 0.000 1.163 42 R CB 0.259 30.572 30.300 0.022 0.000 1.100 42 R HN 0.459 nan 8.270 nan 0.000 0.547 43 L N 1.552 122.778 121.223 0.006 0.000 2.399 43 L HA 0.251 4.591 4.340 -0.000 0.000 0.265 43 L C -0.112 176.758 176.870 0.001 0.000 1.089 43 L CA -0.486 54.356 54.840 0.003 0.000 0.802 43 L CB 0.849 42.908 42.059 0.000 0.000 1.180 43 L HN 0.866 nan 8.230 nan 0.000 0.454 44 D N 0.000 120.401 120.400 0.001 0.000 0.000 44 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 44 D CA 0.000 54.000 54.000 0.000 0.000 0.000 44 D CB 0.000 40.799 40.800 -0.002 0.000 0.000 44 D HN 0.000 nan 8.370 nan 0.000 0.000