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 1jl9_1_A DATA FIRST_RESID 6 DATA SEQUENCE cPLSHDGYcL HDGVcMYIEA LDKYAcNcVV GYIGERcQYR DL 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 6 c HA 0.000 nan 4.570 nan 0.000 0.325 6 c C 0.000 174.107 174.090 0.029 0.000 1.270 6 c CA 0.000 56.368 56.329 0.066 0.000 1.963 6 c CB 0.000 42.541 42.510 0.052 0.000 2.134 7 P HA 0.028 nan 4.420 nan 0.000 0.226 7 P C 0.480 177.758 177.300 -0.036 0.000 1.153 7 P CA 0.565 63.654 63.100 -0.018 0.000 0.777 7 P CB 0.139 31.810 31.700 -0.048 0.000 0.794 8 L N 1.380 122.581 121.223 -0.037 0.000 2.615 8 L HA -0.066 4.273 4.340 -0.001 0.000 0.284 8 L C 2.099 178.924 176.870 -0.074 0.000 1.237 8 L CA 0.053 54.843 54.840 -0.082 0.000 0.905 8 L CB 0.186 42.153 42.059 -0.152 0.000 1.149 8 L HN 0.093 nan 8.230 nan 0.000 0.499 9 S N 1.507 117.144 115.700 -0.105 0.000 2.355 9 S HA -0.125 4.345 4.470 -0.001 0.000 0.222 9 S C 0.673 175.152 174.600 -0.201 0.000 1.031 9 S CA 0.504 58.599 58.200 -0.176 0.000 0.993 9 S CB -0.319 62.723 63.200 -0.264 0.000 0.859 9 S HN 0.671 nan 8.310 nan 0.000 0.453 10 H N 1.705 120.750 119.070 -0.041 0.000 2.580 10 H HA 0.441 4.997 4.556 -0.001 0.000 0.322 10 H C -0.331 174.979 175.328 -0.030 0.000 1.082 10 H CA -0.388 55.639 56.048 -0.034 0.000 1.383 10 H CB 0.610 30.353 29.762 -0.033 0.000 1.450 10 H HN 0.249 nan 8.280 nan 0.000 0.505 11 D N 1.308 121.774 120.400 0.110 0.000 2.329 11 D HA 0.237 4.877 4.640 -0.001 0.000 0.246 11 D C 0.974 177.297 176.300 0.039 0.000 1.111 11 D CA 0.864 54.896 54.000 0.053 0.000 0.941 11 D CB 1.312 42.129 40.800 0.028 0.000 1.169 11 D HN 0.907 nan 8.370 nan 0.000 0.441 12 G N 1.745 110.556 108.800 0.017 0.000 2.227 12 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.168 12 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.168 12 G C 0.692 175.570 174.900 -0.036 0.000 1.006 12 G CA 0.288 45.371 45.100 -0.028 0.000 0.684 12 G HN 0.548 nan 8.290 nan 0.000 0.489 13 Y N 0.953 121.195 120.300 -0.096 0.000 2.163 13 Y HA 0.136 4.686 4.550 -0.001 0.000 0.288 13 Y C 1.732 177.569 175.900 -0.105 0.000 1.136 13 Y CA 1.709 59.743 58.100 -0.110 0.000 1.147 13 Y CB 0.074 38.452 38.460 -0.137 0.000 0.987 13 Y HN 0.345 nan 8.280 nan 0.000 0.509 14 c N 3.266 121.849 118.600 -0.029 0.000 2.223 14 c HA 0.440 5.009 4.570 -0.001 0.000 0.324 14 c C 0.030 174.009 174.090 -0.185 0.000 1.196 14 c CA -1.653 54.609 56.329 -0.112 0.000 1.628 14 c CB -1.488 41.030 42.510 0.013 0.000 2.229 14 c HN 0.261 nan 8.230 nan 0.000 0.486 15 L N 2.681 123.716 121.223 -0.313 0.000 2.474 15 L HA 0.291 4.630 4.340 -0.001 0.000 0.259 15 L C 0.599 177.166 176.870 -0.504 0.000 1.232 15 L CA -0.050 54.496 54.840 -0.489 0.000 0.821 15 L CB -0.137 41.467 42.059 -0.759 0.000 1.108 15 L HN 0.788 nan 8.230 nan 0.000 0.495 16 H N -0.144 118.752 119.070 -0.291 0.000 2.673 16 H HA -0.166 4.390 4.556 -0.001 0.000 0.318 16 H C -0.403 174.705 175.328 -0.367 0.000 0.998 16 H CA 0.220 55.989 56.048 -0.464 0.000 1.045 16 H CB -1.694 27.395 29.762 -1.121 0.000 1.623 16 H HN 0.675 nan 8.280 nan 0.000 0.359 17 D N -0.765 119.569 120.400 -0.111 0.000 2.739 17 D HA -0.159 4.480 4.640 -0.001 0.000 0.230 17 D C 1.023 177.293 176.300 -0.049 0.000 1.167 17 D CA 1.817 55.779 54.000 -0.063 0.000 0.640 17 D CB -0.877 39.903 40.800 -0.033 0.000 1.045 17 D HN 0.798 nan 8.370 nan 0.000 0.421 18 G N -0.867 107.895 108.800 -0.063 0.000 2.389 18 G HA2 0.506 4.465 3.960 -0.001 0.000 0.317 18 G HA3 0.506 4.465 3.960 -0.001 0.000 0.317 18 G C -0.243 174.664 174.900 0.013 0.000 1.137 18 G CA -0.468 44.620 45.100 -0.020 0.000 0.870 18 G HN 0.160 nan 8.290 nan 0.000 0.496 19 V N 1.296 121.232 119.914 0.037 0.000 2.539 19 V HA 0.461 4.581 4.120 -0.001 0.000 0.292 19 V C 0.559 176.707 176.094 0.090 0.000 1.045 19 V CA -0.776 61.557 62.300 0.054 0.000 0.945 19 V CB 1.199 33.049 31.823 0.045 0.000 0.993 19 V HN 1.050 nan 8.190 nan 0.000 0.464 20 c N 7.598 126.264 118.600 0.110 0.000 2.351 20 c HA 0.927 5.496 4.570 -0.001 0.000 0.359 20 c C -0.228 173.947 174.090 0.141 0.000 1.193 20 c CA -0.748 55.676 56.329 0.159 0.000 2.270 20 c CB 0.598 43.205 42.510 0.161 0.000 2.369 20 c HN 1.061 nan 8.230 nan 0.000 0.553 21 M N 3.583 123.284 119.600 0.169 0.000 2.470 21 M HA 0.449 4.928 4.480 -0.001 0.000 0.285 21 M C -1.939 174.427 176.300 0.110 0.000 1.213 21 M CA -0.645 54.731 55.300 0.126 0.000 0.901 21 M CB 1.878 34.520 32.600 0.071 0.000 1.718 21 M HN 0.887 nan 8.290 nan 0.000 0.469 22 Y N 2.518 122.732 120.300 -0.142 0.000 2.328 22 Y HA 0.592 5.141 4.550 -0.001 0.000 0.337 22 Y C -1.172 174.589 175.900 -0.232 0.000 1.008 22 Y CA -0.995 56.882 58.100 -0.373 0.000 1.129 22 Y CB 1.121 39.328 38.460 -0.422 0.000 1.185 22 Y HN 0.714 nan 8.280 nan 0.000 0.476 23 I N 6.642 126.804 120.570 -0.680 0.000 2.268 23 I HA 0.142 4.311 4.170 -0.001 0.000 0.290 23 I C 0.672 176.297 176.117 -0.821 0.000 1.125 23 I CA -0.221 60.761 61.300 -0.530 0.000 1.236 23 I CB 0.534 38.352 38.000 -0.303 0.000 1.469 23 I HN 0.736 nan 8.210 nan 0.000 0.512 24 E N 4.250 123.991 120.200 -0.765 0.000 2.048 24 E HA -0.283 4.066 4.350 -0.001 0.000 0.202 24 E C 2.256 178.645 176.600 -0.351 0.000 1.021 24 E CA 1.993 58.037 56.400 -0.592 0.000 0.825 24 E CB -0.414 29.157 29.700 -0.215 0.000 0.756 24 E HN 0.655 nan 8.360 nan 0.000 0.454 25 A N -0.208 122.472 122.820 -0.233 0.000 2.054 25 A HA -0.199 4.120 4.320 -0.001 0.000 0.223 25 A C 1.847 179.344 177.584 -0.144 0.000 1.169 25 A CA 1.802 53.751 52.037 -0.147 0.000 0.655 25 A CB -0.410 18.523 19.000 -0.112 0.000 0.812 25 A HN 0.251 nan 8.150 nan 0.000 0.462 26 L N -3.003 118.097 121.223 -0.206 0.000 3.086 26 L HA 0.255 4.594 4.340 -0.001 0.000 0.274 26 L C 0.282 177.049 176.870 -0.172 0.000 1.184 26 L CA 0.386 55.135 54.840 -0.151 0.000 1.002 26 L CB 0.301 42.288 42.059 -0.120 0.000 1.383 26 L HN 0.242 nan 8.230 nan 0.000 0.582 27 D N 0.411 120.621 120.400 -0.317 0.000 2.983 27 D HA -0.208 4.432 4.640 -0.001 0.000 0.225 27 D C 0.274 176.485 176.300 -0.148 0.000 1.174 27 D CA 1.155 55.021 54.000 -0.222 0.000 0.831 27 D CB -0.381 40.431 40.800 0.018 0.000 1.104 27 D HN 0.153 nan 8.370 nan 0.000 0.421 28 K N -0.532 119.688 120.400 -0.299 0.000 2.156 28 K HA 0.556 4.876 4.320 -0.001 0.000 0.250 28 K C -0.735 175.743 176.600 -0.203 0.000 0.955 28 K CA -0.539 55.675 56.287 -0.120 0.000 0.855 28 K CB 0.929 33.395 32.500 -0.057 0.000 1.101 28 K HN -0.011 nan 8.250 nan 0.000 0.434 29 Y N 0.655 120.968 120.300 0.021 0.000 2.361 29 Y HA 0.586 5.136 4.550 -0.001 0.000 0.332 29 Y C 0.223 176.154 175.900 0.052 0.000 1.101 29 Y CA -0.385 57.705 58.100 -0.017 0.000 1.137 29 Y CB 1.912 40.184 38.460 -0.313 0.000 1.207 29 Y HN 0.614 nan 8.280 nan 0.000 0.463 30 A N 1.511 124.456 122.820 0.208 0.000 2.437 30 A HA 0.852 5.172 4.320 -0.001 0.000 0.292 30 A C -1.440 176.283 177.584 0.232 0.000 1.173 30 A CA -0.597 51.555 52.037 0.192 0.000 0.785 30 A CB 0.950 20.004 19.000 0.091 0.000 1.351 30 A HN 0.773 nan 8.150 nan 0.000 0.431 31 c N 0.399 119.108 118.600 0.182 0.000 2.712 31 c HA 0.598 5.167 4.570 -0.001 0.000 0.308 31 c C -0.079 174.068 174.090 0.095 0.000 1.201 31 c CA -0.742 55.681 56.329 0.156 0.000 1.554 31 c CB 1.571 44.163 42.510 0.135 0.000 2.117 31 c HN 0.822 nan 8.230 nan 0.000 0.480 32 N N 1.691 120.439 118.700 0.080 0.000 3.194 32 N HA 0.262 5.001 4.740 -0.001 0.000 0.271 32 N C -0.045 175.498 175.510 0.055 0.000 1.308 32 N CA -0.094 52.993 53.050 0.061 0.000 1.042 32 N CB 0.266 38.785 38.487 0.054 0.000 1.310 32 N HN 0.726 nan 8.380 nan 0.000 0.502 33 c N 0.298 118.933 118.600 0.060 0.000 2.867 33 c HA 0.051 4.620 4.570 -0.001 0.000 0.385 33 c C 1.283 175.424 174.090 0.084 0.000 1.270 33 c CA -0.709 55.660 56.329 0.066 0.000 2.000 33 c CB -0.313 42.266 42.510 0.115 0.000 2.664 33 c HN 0.398 nan 8.230 nan 0.000 0.730 34 V N 1.063 121.041 119.914 0.106 0.000 2.863 34 V HA 0.503 4.622 4.120 -0.001 0.000 0.307 34 V C 0.385 176.606 176.094 0.212 0.000 1.061 34 V CA -0.857 61.523 62.300 0.132 0.000 1.024 34 V CB 0.929 32.818 31.823 0.109 0.000 1.049 34 V HN 0.734 nan 8.190 nan 0.000 0.471 35 V N 3.742 123.744 119.914 0.146 0.000 2.720 35 V HA 0.392 4.512 4.120 -0.001 0.000 0.307 35 V C 1.532 177.693 176.094 0.113 0.000 1.071 35 V CA 2.010 64.376 62.300 0.110 0.000 1.199 35 V CB 0.153 32.015 31.823 0.065 0.000 0.900 35 V HN 1.972 nan 8.190 nan 0.000 0.494 36 G N 4.431 113.247 108.800 0.026 0.000 2.194 36 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.236 36 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.236 36 G C -0.214 174.503 174.900 -0.305 0.000 0.987 36 G CA 0.314 45.331 45.100 -0.138 0.000 0.635 36 G HN 0.819 nan 8.290 nan 0.000 0.520 37 Y N 0.013 120.327 120.300 0.024 0.000 2.335 37 Y HA 0.730 5.280 4.550 -0.001 0.000 0.338 37 Y C 0.269 176.198 175.900 0.047 0.000 0.977 37 Y CA -1.169 56.956 58.100 0.041 0.000 1.114 37 Y CB 1.372 39.867 38.460 0.059 0.000 1.182 37 Y HN 0.076 nan 8.280 nan 0.000 0.463 38 I N 1.903 122.581 120.570 0.180 0.000 2.863 38 I HA 0.815 4.985 4.170 -0.001 0.000 0.311 38 I C 0.335 176.485 176.117 0.054 0.000 1.026 38 I CA -0.887 60.497 61.300 0.140 0.000 1.077 38 I CB 1.660 39.763 38.000 0.171 0.000 1.262 38 I HN 0.683 nan 8.210 nan 0.000 0.461 39 G N 3.275 112.072 108.800 -0.004 0.000 2.539 39 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.686 39 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.686 39 G C 0.285 175.109 174.900 -0.127 0.000 1.258 39 G CA -0.037 44.937 45.100 -0.209 0.000 0.846 39 G HN 0.686 nan 8.290 nan 0.000 0.647 40 E N -0.190 119.930 120.200 -0.133 0.000 2.085 40 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 40 E C 1.896 178.432 176.600 -0.105 0.000 0.994 40 E CA 1.350 57.708 56.400 -0.069 0.000 0.801 40 E CB -0.013 29.654 29.700 -0.054 0.000 0.743 40 E HN 0.491 nan 8.360 nan 0.000 0.453 41 R N -1.384 118.986 120.500 -0.216 0.000 2.613 41 R HA 0.227 4.566 4.340 -0.001 0.000 0.361 41 R C 0.004 176.168 176.300 -0.226 0.000 1.072 41 R CA 0.267 56.197 56.100 -0.283 0.000 1.089 41 R CB 0.251 30.272 30.300 -0.466 0.000 1.343 41 R HN 0.171 nan 8.270 nan 0.000 0.571 42 c N 0.850 119.360 118.600 -0.150 0.000 4.456 42 c HA -0.163 4.406 4.570 -0.001 0.000 0.288 42 c C 1.721 175.849 174.090 0.064 0.000 1.374 42 c CA 0.599 56.914 56.329 -0.023 0.000 1.956 42 c CB -2.550 39.942 42.510 -0.029 0.000 1.255 42 c HN 0.592 nan 8.230 nan 0.000 0.788 43 Q N -0.734 118.961 119.800 -0.175 0.000 2.119 43 Q HA -0.024 4.315 4.340 -0.001 0.000 0.201 43 Q C 0.531 176.697 176.000 0.277 0.000 0.972 43 Q CA 1.491 57.267 55.803 -0.045 0.000 0.847 43 Q CB -0.066 28.509 28.738 -0.272 0.000 0.903 43 Q HN 0.824 nan 8.270 nan 0.000 0.433 44 Y N 0.619 121.056 120.300 0.228 0.000 2.313 44 Y HA 0.430 4.979 4.550 -0.001 0.000 0.332 44 Y C 0.201 176.129 175.900 0.047 0.000 1.071 44 Y CA -1.829 56.349 58.100 0.130 0.000 1.169 44 Y CB 0.363 38.858 38.460 0.059 0.000 1.192 44 Y HN -0.084 nan 8.280 nan 0.000 0.487 45 R N 2.000 122.521 120.500 0.034 0.000 2.221 45 R HA 0.271 4.611 4.340 -0.001 0.000 0.327 45 R C -1.372 174.808 176.300 -0.200 0.000 1.033 45 R CA -0.344 55.523 56.100 -0.388 0.000 0.887 45 R CB 0.371 30.402 30.300 -0.448 0.000 1.057 45 R HN 0.606 nan 8.270 nan 0.000 0.455 46 D N 4.782 125.056 120.400 -0.210 0.000 2.411 46 D HA 0.210 4.849 4.640 -0.001 0.000 0.225 46 D C -0.420 175.810 176.300 -0.117 0.000 1.156 46 D CA -0.221 53.714 54.000 -0.108 0.000 0.874 46 D CB 0.367 41.133 40.800 -0.056 0.000 1.034 46 D HN 0.483 nan 8.370 nan 0.000 0.502 47 L N 0.000 121.165 121.223 -0.097 0.000 2.949 47 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 47 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 47 L CB 0.000 42.016 42.059 -0.071 0.000 0.961 47 L HN 0.000 nan 8.230 nan 0.000 0.502