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 1nd2_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 0.000 174.824 174.900 -0.126 0.000 0.946 1 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 2 A N 1.032 123.805 122.820 -0.080 0.000 2.323 2 A HA 0.689 5.009 4.320 -0.000 0.000 0.305 2 A C -0.008 177.549 177.584 -0.045 0.000 1.275 2 A CA -0.493 51.510 52.037 -0.056 0.000 0.804 2 A CB 1.363 20.371 19.000 0.013 0.000 1.152 2 A HN 0.547 nan 8.150 nan 0.000 0.487 3 Q N 3.413 123.149 119.800 -0.106 0.000 2.835 3 Q HA 0.269 4.609 4.340 -0.000 0.000 0.235 3 Q C -0.806 175.095 176.000 -0.165 0.000 1.313 3 Q CA -0.107 55.635 55.803 -0.101 0.000 1.053 3 Q CB 0.166 28.856 28.738 -0.081 0.000 1.443 3 Q HN 0.564 nan 8.270 nan 0.000 0.576 4 V N 2.507 122.347 119.914 -0.122 0.000 2.485 4 V HA 0.072 4.192 4.120 -0.000 0.000 0.287 4 V C 0.461 176.440 176.094 -0.192 0.000 1.022 4 V CA 0.264 62.414 62.300 -0.251 0.000 1.067 4 V CB 0.948 32.715 31.823 -0.094 0.000 0.967 4 V HN 0.548 nan 8.190 nan 0.000 0.479 5 S N 4.955 120.517 115.700 -0.231 0.000 2.767 5 S HA 0.815 5.285 4.470 -0.000 0.000 0.300 5 S C -0.169 174.353 174.600 -0.131 0.000 1.123 5 S CA -0.845 57.297 58.200 -0.096 0.000 0.992 5 S CB 1.848 65.062 63.200 0.025 0.000 1.138 5 S HN 0.794 nan 8.310 nan 0.000 0.550 6 R N 0.712 121.169 120.500 -0.070 0.000 2.604 6 R HA 0.518 4.858 4.340 -0.000 0.000 0.270 6 R C -1.695 174.584 176.300 -0.036 0.000 1.052 6 R CA -0.332 55.732 56.100 -0.059 0.000 0.902 6 R CB 1.530 31.804 30.300 -0.044 0.000 1.233 6 R HN 0.811 nan 8.270 nan 0.000 0.455 24 L N 5.713 126.934 121.223 -0.003 0.000 2.321 24 L HA 0.589 4.929 4.340 -0.000 0.000 0.272 24 L C -0.723 176.130 176.870 -0.028 0.000 1.050 24 L CA -0.198 54.641 54.840 -0.003 0.000 0.893 24 L CB 0.469 42.525 42.059 -0.006 0.000 1.272 24 L HN 0.642 nan 8.230 nan 0.000 0.435 25 N N 3.667 122.336 118.700 -0.051 0.000 2.472 25 N HA 0.116 4.856 4.740 -0.000 0.000 0.277 25 N C -1.215 174.134 175.510 -0.268 0.000 1.081 25 N CA -0.218 52.706 53.050 -0.210 0.000 0.973 25 N CB 1.221 39.541 38.487 -0.277 0.000 1.105 25 N HN 0.436 nan 8.380 nan 0.000 0.470 26 Y N 2.312 122.330 120.300 -0.472 0.000 2.328 26 Y HA 0.391 4.941 4.550 -0.000 0.000 0.337 26 Y C -1.203 174.374 175.900 -0.538 0.000 1.008 26 Y CA -1.350 56.538 58.100 -0.354 0.000 1.129 26 Y CB 0.385 38.733 38.460 -0.185 0.000 1.185 26 Y HN 0.315 nan 8.280 nan 0.000 0.476 27 F N 5.537 125.206 119.950 -0.469 0.000 2.319 27 F HA 0.278 4.805 4.527 -0.000 0.000 0.356 27 F C 0.447 175.831 175.800 -0.693 0.000 1.100 27 F CA -0.665 57.043 58.000 -0.487 0.000 1.220 27 F CB 0.474 39.347 39.000 -0.212 0.000 1.506 27 F HN 0.566 nan 8.300 nan 0.000 0.512 28 N N 4.199 122.390 118.700 -0.848 0.000 2.466 28 N HA 0.242 4.982 4.740 -0.000 0.000 0.263 28 N C -0.529 174.811 175.510 -0.283 0.000 1.178 28 N CA -0.085 52.629 53.050 -0.559 0.000 0.983 28 N CB 0.333 38.563 38.487 -0.427 0.000 1.331 28 N HN 0.419 nan 8.380 nan 0.000 0.500 29 I N 1.969 122.370 120.570 -0.283 0.000 2.353 29 I HA 0.130 4.300 4.170 -0.000 0.000 0.293 29 I C 0.018 175.822 176.117 -0.521 0.000 0.992 29 I CA -0.766 60.283 61.300 -0.418 0.000 1.268 29 I CB 1.303 38.940 38.000 -0.604 0.000 1.387 29 I HN 0.456 nan 8.210 nan 0.000 0.478 30 N N 4.492 122.940 118.700 -0.420 0.000 2.511 30 N HA 0.257 4.997 4.740 -0.000 0.000 0.249 30 N C 0.033 175.344 175.510 -0.331 0.000 0.971 30 N CA -0.349 52.536 53.050 -0.275 0.000 0.938 30 N CB 0.570 38.994 38.487 -0.105 0.000 1.131 30 N HN 0.331 nan 8.380 nan 0.000 0.505 31 Y N 1.964 122.161 120.300 -0.171 0.000 2.516 31 Y HA 0.193 4.743 4.550 0.000 0.000 0.291 31 Y C -0.032 175.482 175.900 -0.644 0.000 1.131 31 Y CA 0.504 58.333 58.100 -0.452 0.000 1.281 31 Y CB -0.025 38.029 38.460 -0.676 0.000 1.013 31 Y HN 0.373 nan 8.280 nan 0.000 0.554 32 F N -0.882 119.140 119.950 0.120 0.000 2.594 32 F HA 0.408 4.935 4.527 0.000 0.000 0.335 32 F C 0.870 176.691 175.800 0.036 0.000 1.058 32 F CA -1.580 56.464 58.000 0.074 0.000 0.981 32 F CB 1.155 40.196 39.000 0.069 0.000 1.289 32 F HN -0.432 nan 8.300 nan 0.000 0.490 33 K N 0.381 120.916 120.400 0.225 0.000 2.469 33 K HA 0.163 4.483 4.320 -0.000 0.000 0.201 33 K C -0.953 175.706 176.600 0.098 0.000 1.028 33 K CA 0.193 56.552 56.287 0.119 0.000 1.170 33 K CB -0.087 32.465 32.500 0.086 0.000 0.874 33 K HN 0.443 nan 8.250 nan 0.000 0.507 34 D N -0.386 120.085 120.400 0.118 0.000 2.646 34 D HA 0.159 4.799 4.640 -0.000 0.000 0.245 34 D C 0.462 176.803 176.300 0.069 0.000 1.099 34 D CA -0.255 53.787 54.000 0.070 0.000 0.849 34 D CB 2.064 42.890 40.800 0.044 0.000 1.448 34 D HN -0.027 nan 8.370 nan 0.000 0.489 35 A N 1.896 124.744 122.820 0.046 0.000 1.940 35 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 35 A C 1.971 179.579 177.584 0.039 0.000 1.176 35 A CA 2.103 54.165 52.037 0.041 0.000 0.631 35 A CB -0.366 18.651 19.000 0.028 0.000 0.814 35 A HN 0.625 nan 8.150 nan 0.000 0.446 36 A N -0.638 122.198 122.820 0.026 0.000 2.019 36 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 36 A C 2.322 179.914 177.584 0.013 0.000 1.164 36 A CA 1.882 53.926 52.037 0.013 0.000 0.644 36 A CB -0.648 18.350 19.000 -0.003 0.000 0.805 36 A HN 0.448 nan 8.150 nan 0.000 0.449 37 S N 0.406 116.123 115.700 0.027 0.000 2.428 37 S HA -0.025 4.445 4.470 -0.000 0.000 0.230 37 S C 1.326 176.000 174.600 0.122 0.000 1.014 37 S CA 0.618 58.838 58.200 0.033 0.000 0.957 37 S CB -0.380 62.859 63.200 0.066 0.000 0.784 37 S HN 0.818 nan 8.310 nan 0.000 0.499 38 S N 1.257 117.029 115.700 0.119 0.000 2.589 38 S HA 0.503 4.973 4.470 -0.000 0.000 0.265 38 S C 0.855 175.511 174.600 0.093 0.000 1.342 38 S CA -0.480 57.791 58.200 0.119 0.000 1.005 38 S CB 0.438 63.686 63.200 0.080 0.000 0.909 38 S HN 0.327 nan 8.310 nan 0.000 0.555 39 G N 0.102 108.960 108.800 0.097 0.000 2.525 39 G HA2 0.503 4.463 3.960 -0.000 0.000 0.276 39 G HA3 0.503 4.463 3.960 -0.000 0.000 0.276 39 G C 0.301 175.237 174.900 0.060 0.000 1.388 39 G CA -0.590 44.559 45.100 0.081 0.000 1.050 39 G HN 1.305 nan 8.290 nan 0.000 0.520 40 A N -0.569 122.282 122.820 0.053 0.000 2.555 40 A HA 0.436 4.756 4.320 -0.000 0.000 0.233 40 A C 1.008 178.617 177.584 0.041 0.000 1.060 40 A CA 0.293 52.355 52.037 0.041 0.000 0.759 40 A CB -0.187 18.835 19.000 0.036 0.000 0.995 40 A HN 0.701 nan 8.150 nan 0.000 0.506 41 S N 0.923 116.643 115.700 0.032 0.000 2.614 41 S HA 0.311 4.781 4.470 -0.000 0.000 0.265 41 S C 0.702 175.318 174.600 0.026 0.000 1.303 41 S CA -0.450 57.768 58.200 0.030 0.000 1.000 41 S CB 0.484 63.698 63.200 0.023 0.000 0.935 41 S HN 0.682 nan 8.310 nan 0.000 0.551 42 R N 0.429 120.944 120.500 0.025 0.000 2.637 42 R HA 0.406 4.746 4.340 -0.000 0.000 0.269 42 R C -0.282 176.023 176.300 0.009 0.000 1.089 42 R CA -0.386 55.723 56.100 0.016 0.000 1.177 42 R CB 0.224 30.533 30.300 0.015 0.000 1.091 42 R HN 0.470 nan 8.270 nan 0.000 0.540 43 L N 0.802 122.026 121.223 0.002 0.000 2.399 43 L HA 0.354 4.694 4.340 -0.000 0.000 0.265 43 L C 0.058 176.927 176.870 -0.002 0.000 1.089 43 L CA -0.433 54.407 54.840 0.000 0.000 0.802 43 L CB 0.783 42.841 42.059 -0.002 0.000 1.180 43 L HN 0.761 nan 8.230 nan 0.000 0.454 44 D N 0.000 120.399 120.400 -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 53.999 54.000 -0.002 0.000 0.000 44 D CB 0.000 40.797 40.800 -0.005 0.000 0.000 44 D HN 0.000 nan 8.370 nan 0.000 0.000