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 2nle_1_B DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcAYSAcPIF TKIQGTcYRG KAKccK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.319 176.300 0.031 0.000 2.045 1 D CA 0.000 54.024 54.000 0.041 0.000 0.868 1 D CB 0.000 40.854 40.800 0.091 0.000 0.688 2 H N -0.712 118.341 119.070 -0.029 0.000 2.319 2 H HA -0.225 4.276 4.556 -0.093 0.000 0.297 2 H C 1.287 176.625 175.328 0.016 0.000 1.097 2 H CA 2.187 58.199 56.048 -0.060 0.000 1.285 2 H CB -0.070 29.742 29.762 0.082 0.000 1.368 2 H HN 0.480 nan 8.280 nan 0.000 0.495 3 Y N 1.366 121.595 120.300 -0.118 0.000 2.145 3 Y HA -0.239 4.312 4.550 0.003 0.000 0.286 3 Y C 2.725 178.532 175.900 -0.156 0.000 1.145 3 Y CA 2.107 60.110 58.100 -0.161 0.000 1.148 3 Y CB -0.457 37.995 38.460 -0.014 0.000 0.981 3 Y HN 0.285 nan 8.280 nan 0.000 0.507 4 N N -0.715 118.045 118.700 0.101 0.000 2.142 4 N HA -0.231 4.453 4.740 -0.092 0.000 0.186 4 N C 2.148 177.597 175.510 -0.101 0.000 1.023 4 N CA 1.480 54.549 53.050 0.032 0.000 0.852 4 N CB -0.722 37.800 38.487 0.058 0.000 0.998 4 N HN 0.521 nan 8.380 nan 0.000 0.424 5 c N -0.925 117.591 118.600 -0.140 0.000 2.413 5 c HA -0.034 4.480 4.570 -0.092 0.000 0.278 5 c C 2.555 176.522 174.090 -0.205 0.000 1.224 5 c CA 1.040 57.272 56.329 -0.161 0.000 1.732 5 c CB -1.119 41.282 42.510 -0.182 0.000 2.050 5 c HN 0.341 nan 8.230 nan 0.000 0.463 6 V N 1.820 121.541 119.914 -0.321 0.000 2.379 6 V HA -0.116 3.949 4.120 -0.092 0.000 0.245 6 V C 2.753 178.679 176.094 -0.281 0.000 1.044 6 V CA 2.267 64.385 62.300 -0.302 0.000 1.036 6 V CB -0.933 30.655 31.823 -0.391 0.000 0.664 6 V HN 0.810 nan 8.190 nan 0.000 0.453 7 S N -0.182 115.288 115.700 -0.383 0.000 2.442 7 S HA -0.124 4.290 4.470 -0.092 0.000 0.236 7 S C 1.679 176.175 174.600 -0.173 0.000 1.007 7 S CA 1.488 59.489 58.200 -0.333 0.000 0.965 7 S CB -0.346 62.565 63.200 -0.483 0.000 0.773 7 S HN 0.490 nan 8.310 nan 0.000 0.504 8 S N 0.431 116.047 115.700 -0.140 0.000 2.597 8 S HA 0.540 4.954 4.470 -0.092 0.000 0.224 8 S C 1.261 175.817 174.600 -0.074 0.000 0.955 8 S CA 0.133 58.283 58.200 -0.083 0.000 0.933 8 S CB 0.300 63.463 63.200 -0.062 0.000 0.788 8 S HN 1.021 nan 8.310 nan 0.000 0.488 9 G N 0.798 109.545 108.800 -0.088 0.000 2.184 9 G HA2 -0.126 3.779 3.960 -0.092 0.000 0.206 9 G HA3 -0.126 3.779 3.960 -0.092 0.000 0.206 9 G C 0.295 175.159 174.900 -0.061 0.000 0.995 9 G CA -0.395 44.666 45.100 -0.064 0.000 0.651 9 G HN 0.776 nan 8.290 nan 0.000 0.511 10 G N -0.582 108.169 108.800 -0.081 0.000 2.531 10 G HA2 0.720 4.624 3.960 -0.092 0.000 0.313 10 G HA3 0.720 4.624 3.960 -0.092 0.000 0.313 10 G C -0.264 174.588 174.900 -0.080 0.000 1.238 10 G CA 0.341 45.397 45.100 -0.074 0.000 0.994 10 G HN 0.885 nan 8.290 nan 0.000 0.493 11 Q N -1.546 118.213 119.800 -0.068 0.000 2.416 11 Q HA 0.420 4.704 4.340 -0.092 0.000 0.281 11 Q C -1.506 174.444 176.000 -0.083 0.000 1.067 11 Q CA -0.742 55.028 55.803 -0.055 0.000 0.809 11 Q CB 1.225 29.954 28.738 -0.015 0.000 1.418 11 Q HN 0.442 nan 8.270 nan 0.000 0.411 12 c N 1.183 119.728 118.600 -0.092 0.000 2.330 12 c HA 0.936 5.450 4.570 -0.092 0.000 0.344 12 c C 0.120 174.126 174.090 -0.139 0.000 1.273 12 c CA -0.145 56.054 56.329 -0.216 0.000 1.879 12 c CB 0.241 42.467 42.510 -0.472 0.000 2.376 12 c HN 0.808 nan 8.230 nan 0.000 0.534 13 A N 2.262 124.975 122.820 -0.179 0.000 2.393 13 A HA 0.709 4.974 4.320 -0.092 0.000 0.306 13 A C -0.567 176.930 177.584 -0.144 0.000 1.050 13 A CA -0.454 51.535 52.037 -0.080 0.000 0.724 13 A CB 0.602 19.587 19.000 -0.025 0.000 1.248 13 A HN 0.823 nan 8.150 nan 0.000 0.424 14 Y N 1.190 121.523 120.300 0.056 0.000 2.397 14 Y HA 0.059 4.554 4.550 -0.091 0.000 0.292 14 Y C 1.825 177.742 175.900 0.028 0.000 1.115 14 Y CA 1.626 59.757 58.100 0.052 0.000 1.208 14 Y CB 0.386 38.883 38.460 0.061 0.000 1.046 14 Y HN 0.600 nan 8.280 nan 0.000 0.552 15 S N -0.698 115.102 115.700 0.166 0.000 2.869 15 S HA 0.654 5.068 4.470 -0.092 0.000 0.237 15 S C 0.123 174.749 174.600 0.045 0.000 1.077 15 S CA -0.441 57.813 58.200 0.090 0.000 1.140 15 S CB -0.177 63.068 63.200 0.073 0.000 1.187 15 S HN 0.150 nan 8.310 nan 0.000 0.571 16 A N 0.436 123.271 122.820 0.024 0.000 2.425 16 A HA 0.332 4.596 4.320 -0.092 0.000 0.242 16 A C 0.384 177.964 177.584 -0.006 0.000 1.077 16 A CA -0.289 51.750 52.037 0.002 0.000 0.781 16 A CB -0.528 18.467 19.000 -0.009 0.000 1.020 16 A HN 0.759 nan 8.150 nan 0.000 0.494 17 c N 3.086 121.675 118.600 -0.019 0.000 2.665 17 c HA 0.314 4.829 4.570 -0.092 0.000 0.416 17 c C -1.183 172.885 174.090 -0.037 0.000 1.305 17 c CA -0.419 55.895 56.329 -0.026 0.000 1.903 17 c CB -0.719 41.775 42.510 -0.028 0.000 2.704 17 c HN 0.774 nan 8.230 nan 0.000 0.629 18 P HA 0.147 nan 4.420 nan 0.000 0.271 18 P C -0.161 177.078 177.300 -0.102 0.000 1.244 18 P CA -0.264 62.806 63.100 -0.050 0.000 0.793 18 P CB 0.450 32.139 31.700 -0.018 0.000 0.984 19 I N 1.064 121.519 120.570 -0.192 0.000 2.710 19 I HA -0.083 4.032 4.170 -0.092 0.000 0.286 19 I C 0.317 176.204 176.117 -0.382 0.000 1.181 19 I CA 0.350 61.371 61.300 -0.465 0.000 1.430 19 I CB -0.739 36.838 38.000 -0.705 0.000 1.367 19 I HN 0.437 nan 8.210 nan 0.000 0.577 20 F N 2.226 122.174 119.950 -0.004 0.000 2.884 20 F HA -0.253 4.218 4.527 -0.094 0.000 0.294 20 F C 0.546 176.340 175.800 -0.010 0.000 0.723 20 F CA 0.483 58.479 58.000 -0.007 0.000 1.294 20 F CB -2.420 36.576 39.000 -0.006 0.000 1.551 20 F HN 0.649 nan 8.300 nan 0.000 0.363 21 T N -1.616 112.985 114.554 0.077 0.000 2.887 21 T HA 0.827 5.121 4.350 -0.092 0.000 0.292 21 T C -0.676 174.033 174.700 0.014 0.000 1.087 21 T CA -0.478 61.650 62.100 0.046 0.000 1.009 21 T CB 3.553 72.436 68.868 0.024 0.000 1.203 21 T HN 0.429 nan 8.240 nan 0.000 0.518 22 K N 0.335 120.738 120.400 0.005 0.000 2.533 22 K HA 0.648 4.913 4.320 -0.092 0.000 0.272 22 K C -1.081 175.510 176.600 -0.016 0.000 0.985 22 K CA -1.211 55.073 56.287 -0.005 0.000 0.876 22 K CB 2.029 34.531 32.500 0.002 0.000 1.452 22 K HN 0.700 nan 8.250 nan 0.000 0.439 23 I N 1.436 121.994 120.570 -0.019 0.000 2.618 23 I HA -0.046 4.069 4.170 -0.092 0.000 0.284 23 I C -0.747 175.355 176.117 -0.026 0.000 1.146 23 I CA 0.521 61.805 61.300 -0.028 0.000 1.425 23 I CB 0.278 38.262 38.000 -0.026 0.000 1.383 23 I HN 0.550 nan 8.210 nan 0.000 0.562 24 Q N 6.511 126.290 119.800 -0.035 0.000 3.761 24 Q HA 0.365 4.650 4.340 -0.092 0.000 0.206 24 Q C -0.215 175.760 176.000 -0.042 0.000 0.900 24 Q CA -0.117 55.666 55.803 -0.032 0.000 0.737 24 Q CB 1.485 30.205 28.738 -0.030 0.000 1.454 24 Q HN 1.066 nan 8.270 nan 0.000 0.448 25 G N 1.180 109.956 108.800 -0.039 0.000 2.627 25 G HA2 -0.205 3.699 3.960 -0.092 0.000 0.214 25 G HA3 -0.205 3.699 3.960 -0.092 0.000 0.214 25 G C -0.296 174.566 174.900 -0.064 0.000 1.331 25 G CA -0.321 44.752 45.100 -0.045 0.000 0.891 25 G HN 0.606 nan 8.290 nan 0.000 0.539 26 T N -3.189 111.321 114.554 -0.073 0.000 2.887 26 T HA 0.772 5.066 4.350 -0.092 0.000 0.292 26 T C -0.216 174.396 174.700 -0.148 0.000 1.087 26 T CA 0.045 62.085 62.100 -0.100 0.000 1.009 26 T CB 1.929 70.760 68.868 -0.060 0.000 1.203 26 T HN 1.747 nan 8.240 nan 0.000 0.518 27 c N 0.080 118.541 118.600 -0.232 0.000 3.080 27 c HA 0.698 5.213 4.570 -0.092 0.000 0.307 27 c C -0.955 173.016 174.090 -0.200 0.000 1.311 27 c CA -0.800 55.311 56.329 -0.364 0.000 1.533 27 c CB -0.127 41.847 42.510 -0.893 0.000 1.970 27 c HN 1.113 nan 8.230 nan 0.000 0.467 28 Y N 0.674 120.974 120.300 0.001 0.000 3.091 28 Y HA -0.231 4.262 4.550 -0.096 0.000 0.189 28 Y C 1.022 176.936 175.900 0.022 0.000 1.520 28 Y CA 0.300 58.403 58.100 0.005 0.000 1.121 28 Y CB -1.347 37.105 38.460 -0.013 0.000 1.411 28 Y HN 0.929 nan 8.280 nan 0.000 0.459 29 R N -1.427 119.166 120.500 0.155 0.000 3.525 29 R HA -0.235 4.049 4.340 -0.092 0.000 0.276 29 R C 1.217 177.565 176.300 0.080 0.000 1.116 29 R CA 1.154 57.314 56.100 0.100 0.000 0.745 29 R CB -1.936 28.420 30.300 0.094 0.000 1.185 29 R HN 1.419 nan 8.270 nan 0.000 0.454 30 G N -0.366 108.467 108.800 0.055 0.000 2.184 30 G HA2 -0.397 3.508 3.960 -0.092 0.000 0.264 30 G HA3 -0.397 3.508 3.960 -0.092 0.000 0.264 30 G C 0.818 175.746 174.900 0.046 0.000 0.975 30 G CA 0.891 46.009 45.100 0.030 0.000 0.642 30 G HN 0.476 nan 8.290 nan 0.000 0.536 31 K N 0.053 120.511 120.400 0.097 0.000 2.288 31 K HA 0.445 4.709 4.320 -0.092 0.000 0.201 31 K C 1.351 177.997 176.600 0.075 0.000 1.048 31 K CA 1.098 57.485 56.287 0.166 0.000 0.956 31 K CB 0.148 32.845 32.500 0.328 0.000 0.746 31 K HN 0.725 nan 8.250 nan 0.000 0.461 32 A N 1.021 123.761 122.820 -0.134 0.000 2.479 32 A HA 0.497 4.761 4.320 -0.092 0.000 0.296 32 A C -1.230 176.209 177.584 -0.242 0.000 1.121 32 A CA -0.868 50.947 52.037 -0.369 0.000 0.743 32 A CB 1.137 19.650 19.000 -0.813 0.000 1.323 32 A HN -0.022 nan 8.150 nan 0.000 0.415 33 K N -0.175 120.096 120.400 -0.215 0.000 2.118 33 K HA 0.440 4.705 4.320 -0.092 0.000 0.267 33 K C -0.620 175.871 176.600 -0.182 0.000 0.991 33 K CA -0.333 55.865 56.287 -0.148 0.000 0.916 33 K CB 1.550 33.995 32.500 -0.092 0.000 1.041 33 K HN 0.586 nan 8.250 nan 0.000 0.455 34 c N 3.488 122.000 118.600 -0.146 0.000 2.394 34 c HA 0.363 4.878 4.570 -0.092 0.000 0.362 34 c C -0.082 173.954 174.090 -0.089 0.000 1.268 34 c CA -0.548 55.701 56.329 -0.133 0.000 1.828 34 c CB -1.286 41.152 42.510 -0.119 0.000 2.442 34 c HN 0.766 nan 8.230 nan 0.000 0.549 35 c N 7.112 125.664 118.600 -0.079 0.000 2.322 35 c HA 0.644 5.159 4.570 -0.092 0.000 0.324 35 c C 0.228 174.296 174.090 -0.038 0.000 1.284 35 c CA -0.574 55.726 56.329 -0.049 0.000 1.606 35 c CB 0.161 42.647 42.510 -0.040 0.000 2.251 35 c HN 0.936 nan 8.230 nan 0.000 0.502 36 K N 0.000 120.385 120.400 -0.025 0.000 2.780 36 K HA 0.000 4.264 4.320 -0.092 0.000 0.191 36 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 36 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543