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 2axt_1_L DATA FIRST_RESID 1 DATA SEQUENCE MEPNPNRQPV ELNRTSLYLG LLLILVLALL FSSYFFN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 E N 1.099 121.298 120.200 -0.002 0.000 2.299 2 E HA 0.895 5.245 4.350 -0.001 0.000 0.260 2 E C -2.407 174.191 176.600 -0.002 0.000 0.944 2 E CA -1.767 54.632 56.400 -0.002 0.000 0.815 2 E CB 0.955 30.654 29.700 -0.002 0.000 1.252 2 E HN 0.803 nan 8.360 nan 0.000 0.418 3 P HA -0.073 nan 4.420 nan 0.000 0.265 3 P C -0.349 176.950 177.300 -0.002 0.000 1.167 3 P CA 0.410 63.509 63.100 -0.002 0.000 0.760 3 P CB 0.371 32.069 31.700 -0.002 0.000 0.783 4 N N 2.959 121.658 118.700 -0.003 0.000 2.425 4 N HA 0.184 4.923 4.740 -0.001 0.000 0.268 4 N C -1.711 173.797 175.510 -0.003 0.000 0.991 4 N CA -1.798 51.250 53.050 -0.003 0.000 0.931 4 N CB 1.062 39.548 38.487 -0.003 0.000 1.130 4 N HN 0.129 nan 8.380 nan 0.000 0.493 5 P HA -0.047 nan 4.420 nan 0.000 0.205 5 P C -0.481 176.817 177.300 -0.002 0.000 1.193 5 P CA 0.848 63.947 63.100 -0.002 0.000 0.929 5 P CB 0.011 31.710 31.700 -0.002 0.000 0.772 6 N N 2.021 120.719 118.700 -0.002 0.000 2.347 6 N HA 0.004 4.744 4.740 -0.001 0.000 0.278 6 N C 0.079 175.587 175.510 -0.003 0.000 1.367 6 N CA 0.880 53.929 53.050 -0.003 0.000 0.898 6 N CB -0.342 38.143 38.487 -0.003 0.000 1.203 6 N HN 0.101 nan 8.380 nan 0.000 0.491 7 R N 1.498 121.996 120.500 -0.003 0.000 3.233 7 R HA 0.093 4.433 4.340 -0.001 0.000 0.301 7 R C -1.302 174.996 176.300 -0.004 0.000 1.018 7 R CA -0.285 55.813 56.100 -0.003 0.000 0.989 7 R CB 0.039 30.337 30.300 -0.003 0.000 1.393 7 R HN 0.434 nan 8.270 nan 0.000 0.370 8 Q N 1.951 121.749 119.800 -0.004 0.000 2.207 8 Q HA 0.715 5.055 4.340 -0.001 0.000 0.237 8 Q C -1.876 174.122 176.000 -0.005 0.000 0.998 8 Q CA -1.475 54.325 55.803 -0.004 0.000 0.951 8 Q CB 0.753 29.489 28.738 -0.004 0.000 1.213 8 Q HN 0.378 nan 8.270 nan 0.000 0.499 9 P HA 0.441 nan 4.420 nan 0.000 0.283 9 P C -1.384 175.912 177.300 -0.007 0.000 1.271 9 P CA -0.700 62.396 63.100 -0.006 0.000 0.841 9 P CB 1.008 32.704 31.700 -0.006 0.000 1.122 10 V N -0.480 119.429 119.914 -0.008 0.000 2.850 10 V HA 0.633 4.753 4.120 -0.001 0.000 0.315 10 V C -0.014 176.074 176.094 -0.011 0.000 1.064 10 V CA -0.555 61.740 62.300 -0.009 0.000 0.979 10 V CB 1.530 33.347 31.823 -0.010 0.000 1.039 10 V HN 0.680 nan 8.190 nan 0.000 0.452 11 E N 1.894 122.087 120.200 -0.011 0.000 2.390 11 E HA 0.694 5.044 4.350 -0.001 0.000 0.277 11 E C -2.215 174.375 176.600 -0.016 0.000 0.939 11 E CA -0.768 55.624 56.400 -0.014 0.000 0.769 11 E CB 3.067 32.761 29.700 -0.011 0.000 1.251 11 E HN 0.666 nan 8.360 nan 0.000 0.450 12 L N 4.272 125.482 121.223 -0.022 0.000 2.737 12 L HA 0.288 4.628 4.340 -0.001 0.000 0.261 12 L C -1.055 175.791 176.870 -0.039 0.000 0.949 12 L CA -0.674 54.149 54.840 -0.028 0.000 0.952 12 L CB 1.249 43.289 42.059 -0.032 0.000 1.337 12 L HN 0.644 nan 8.230 nan 0.000 0.430 13 N N 3.503 122.183 118.700 -0.034 0.000 2.408 13 N HA 0.263 5.003 4.740 -0.001 0.000 0.260 13 N C 0.632 176.099 175.510 -0.072 0.000 1.242 13 N CA -0.575 52.452 53.050 -0.039 0.000 0.959 13 N CB 0.916 39.394 38.487 -0.015 0.000 1.201 13 N HN 0.535 nan 8.380 nan 0.000 0.511 14 R N -0.043 120.406 120.500 -0.085 0.000 2.112 14 R HA -0.130 4.210 4.340 -0.001 0.000 0.242 14 R C 1.813 178.037 176.300 -0.128 0.000 1.137 14 R CA 2.053 58.043 56.100 -0.183 0.000 0.944 14 R CB -1.231 29.027 30.300 -0.071 0.000 0.857 14 R HN 0.695 nan 8.270 nan 0.000 0.435 15 T N 0.871 115.450 114.554 0.041 0.000 2.665 15 T HA -0.152 4.197 4.350 -0.001 0.000 0.268 15 T C 2.076 176.818 174.700 0.071 0.000 1.035 15 T CA 1.899 64.072 62.100 0.122 0.000 1.151 15 T CB -0.222 68.700 68.868 0.090 0.000 0.862 15 T HN 0.261 nan 8.240 nan 0.000 0.438 16 S N 0.829 116.536 115.700 0.012 0.000 2.356 16 S HA -0.073 4.396 4.470 -0.001 0.000 0.223 16 S C 1.942 176.531 174.600 -0.019 0.000 1.032 16 S CA 1.051 59.254 58.200 0.003 0.000 1.005 16 S CB -0.541 62.653 63.200 -0.010 0.000 0.867 16 S HN 0.372 nan 8.310 nan 0.000 0.449 17 L N 0.811 121.976 121.223 -0.096 0.000 1.978 17 L HA -0.193 4.147 4.340 -0.001 0.000 0.218 17 L C 1.986 178.811 176.870 -0.075 0.000 1.075 17 L CA 2.019 56.770 54.840 -0.149 0.000 0.767 17 L CB -0.952 40.915 42.059 -0.320 0.000 0.890 17 L HN 0.286 nan 8.230 nan 0.000 0.434 18 Y N -0.281 120.022 120.300 0.006 0.000 2.165 18 Y HA -0.229 4.321 4.550 -0.001 0.000 0.286 18 Y C 2.510 178.415 175.900 0.008 0.000 1.155 18 Y CA 1.589 59.693 58.100 0.007 0.000 1.164 18 Y CB -0.833 37.631 38.460 0.006 0.000 0.978 18 Y HN 0.184 nan 8.280 nan 0.000 0.513 19 L N -1.150 120.170 121.223 0.162 0.000 2.275 19 L HA -0.117 4.223 4.340 -0.001 0.000 0.215 19 L C 2.490 179.399 176.870 0.065 0.000 1.119 19 L CA 1.004 55.900 54.840 0.094 0.000 0.790 19 L CB -0.913 41.186 42.059 0.067 0.000 0.919 19 L HN 0.324 nan 8.230 nan 0.000 0.443 20 G N 0.144 108.976 108.800 0.053 0.000 2.424 20 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.214 20 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.214 20 G C 1.539 176.465 174.900 0.044 0.000 1.202 20 G CA 0.181 45.302 45.100 0.034 0.000 0.793 20 G HN 0.186 nan 8.290 nan 0.000 0.534 21 L N -0.066 121.191 121.223 0.057 0.000 2.081 21 L HA -0.124 4.216 4.340 -0.001 0.000 0.212 21 L C 2.748 179.657 176.870 0.065 0.000 1.080 21 L CA 0.690 55.569 54.840 0.065 0.000 0.754 21 L CB -0.548 41.568 42.059 0.095 0.000 0.893 21 L HN 0.219 nan 8.230 nan 0.000 0.433 22 L N -0.190 121.077 121.223 0.072 0.000 2.027 22 L HA -0.186 4.153 4.340 -0.001 0.000 0.206 22 L C 2.330 179.229 176.870 0.047 0.000 1.074 22 L CA 1.506 56.379 54.840 0.056 0.000 0.745 22 L CB -0.451 41.639 42.059 0.052 0.000 0.898 22 L HN 0.104 nan 8.230 nan 0.000 0.433 23 L N -0.827 120.423 121.223 0.045 0.000 2.017 23 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 23 L C 2.347 179.242 176.870 0.041 0.000 1.073 23 L CA 1.672 56.536 54.840 0.040 0.000 0.745 23 L CB -0.581 41.498 42.059 0.033 0.000 0.894 23 L HN 0.205 nan 8.230 nan 0.000 0.432 24 I N -0.454 120.138 120.570 0.037 0.000 2.090 24 I HA -0.307 3.862 4.170 -0.001 0.000 0.236 24 I C 2.580 178.723 176.117 0.044 0.000 1.064 24 I CA 1.589 62.910 61.300 0.034 0.000 1.324 24 I CB -1.287 36.731 38.000 0.029 0.000 1.044 24 I HN 0.284 nan 8.210 nan 0.000 0.399 25 L N -0.036 121.214 121.223 0.045 0.000 2.081 25 L HA -0.232 4.108 4.340 -0.001 0.000 0.212 25 L C 2.650 179.550 176.870 0.050 0.000 1.080 25 L CA 0.996 55.865 54.840 0.048 0.000 0.754 25 L CB -0.691 41.395 42.059 0.046 0.000 0.893 25 L HN 0.075 nan 8.230 nan 0.000 0.433 26 V N -0.198 119.746 119.914 0.050 0.000 2.379 26 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 26 V C 2.371 178.511 176.094 0.076 0.000 1.044 26 V CA 1.333 63.665 62.300 0.052 0.000 1.036 26 V CB -0.213 31.636 31.823 0.045 0.000 0.664 26 V HN 0.340 nan 8.190 nan 0.000 0.453 27 L N -0.014 121.263 121.223 0.090 0.000 2.127 27 L HA -0.197 4.143 4.340 -0.001 0.000 0.211 27 L C 2.598 179.574 176.870 0.176 0.000 1.089 27 L CA 1.577 56.510 54.840 0.155 0.000 0.757 27 L CB -0.632 41.485 42.059 0.096 0.000 0.899 27 L HN 0.409 nan 8.230 nan 0.000 0.434 28 A N -0.581 122.297 122.820 0.096 0.000 1.968 28 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 28 A C 2.110 179.730 177.584 0.060 0.000 1.169 28 A CA 0.956 53.037 52.037 0.073 0.000 0.638 28 A CB -0.378 18.659 19.000 0.062 0.000 0.812 28 A HN 0.309 nan 8.150 nan 0.000 0.446 29 L N -0.964 120.293 121.223 0.057 0.000 2.217 29 L HA 0.008 4.348 4.340 -0.001 0.000 0.211 29 L C 2.107 178.991 176.870 0.024 0.000 1.107 29 L CA 1.188 56.052 54.840 0.040 0.000 0.783 29 L CB -0.364 41.715 42.059 0.034 0.000 0.919 29 L HN 0.395 nan 8.230 nan 0.000 0.442 30 L N -1.574 119.670 121.223 0.035 0.000 2.007 30 L HA -0.064 4.276 4.340 -0.001 0.000 0.205 30 L C 2.034 178.856 176.870 -0.080 0.000 1.073 30 L CA 1.856 56.683 54.840 -0.022 0.000 0.744 30 L CB -0.704 41.337 42.059 -0.029 0.000 0.898 30 L HN 0.141 nan 8.230 nan 0.000 0.435 31 F N -0.078 119.790 119.950 -0.136 0.000 2.456 31 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 31 F C 2.744 178.177 175.800 -0.611 0.000 1.104 31 F CA 0.999 58.772 58.000 -0.378 0.000 1.435 31 F CB -0.853 37.717 39.000 -0.718 0.000 1.078 31 F HN 0.293 nan 8.300 nan 0.000 0.546 32 S N -0.758 114.816 115.700 -0.209 0.000 2.387 32 S HA -0.238 4.231 4.470 -0.001 0.000 0.230 32 S C 2.121 176.731 174.600 0.016 0.000 1.035 32 S CA 1.721 59.846 58.200 -0.124 0.000 1.014 32 S CB -0.978 62.252 63.200 0.049 0.000 0.836 32 S HN 0.291 nan 8.310 nan 0.000 0.466 33 S N 0.790 116.477 115.700 -0.022 0.000 2.419 33 S HA 0.014 4.484 4.470 -0.001 0.000 0.233 33 S C 1.278 175.778 174.600 -0.166 0.000 1.016 33 S CA 1.175 59.322 58.200 -0.088 0.000 0.974 33 S CB -0.522 62.488 63.200 -0.316 0.000 0.786 33 S HN 0.747 nan 8.310 nan 0.000 0.492 34 Y N -0.375 119.914 120.300 -0.018 0.000 2.511 34 Y HA 0.308 4.858 4.550 -0.001 0.000 0.279 34 Y C 1.544 177.618 175.900 0.290 0.000 1.157 34 Y CA -0.096 58.048 58.100 0.073 0.000 1.300 34 Y CB -0.331 38.128 38.460 -0.002 0.000 1.052 34 Y HN 0.278 nan 8.280 nan 0.000 0.529 35 F N -2.435 117.612 119.950 0.162 0.000 2.317 35 F HA -0.087 4.439 4.527 -0.000 0.000 0.290 35 F C 1.504 177.291 175.800 -0.021 0.000 1.075 35 F CA 0.173 58.190 58.000 0.028 0.000 1.380 35 F CB -0.193 38.750 39.000 -0.096 0.000 1.093 35 F HN 0.016 nan 8.300 nan 0.000 0.524 36 F N 0.343 120.436 119.950 0.239 0.000 2.259 36 F HA -0.050 4.476 4.527 -0.001 0.000 0.298 36 F C 1.335 177.187 175.800 0.087 0.000 1.088 36 F CA 0.627 58.700 58.000 0.122 0.000 1.358 36 F CB -0.723 38.315 39.000 0.064 0.000 1.040 36 F HN -0.060 nan 8.300 nan 0.000 0.505 37 N N 0.000 118.858 118.700 0.263 0.000 1.763 37 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 37 N CA 0.000 53.142 53.050 0.153 0.000 0.885 37 N CB 0.000 38.581 38.487 0.157 0.000 1.341 37 N HN 0.000 nan 8.380 nan 0.000 0.667