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 2jm0_1_A DATA FIRST_RESID 1 DATA SEQUENCE LSDEDFRAVX GMTRSAFANL PLWRQQNLRR ERGLF 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 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 1 L C 0.000 176.871 176.870 0.002 0.000 1.165 1 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 1 L CB 0.000 42.062 42.059 0.005 0.000 0.961 2 S N 2.050 117.772 115.700 0.037 0.000 4.183 2 S HA 0.150 4.643 4.470 0.037 0.000 0.195 2 S C 0.142 174.806 174.600 0.107 0.000 1.421 2 S CA -0.673 57.566 58.200 0.064 0.000 0.920 2 S CB -1.201 62.045 63.200 0.077 0.000 1.525 2 S HN 0.140 8.481 8.310 0.052 0.000 0.447 3 D N 4.951 125.381 120.400 0.051 0.000 2.182 3 D HA -0.316 4.357 4.640 0.056 0.000 0.201 3 D C 1.813 178.180 176.300 0.111 0.000 0.986 3 D CA 3.193 57.229 54.000 0.061 0.000 0.847 3 D CB -0.107 40.697 40.800 0.005 0.000 0.942 3 D HN 0.001 8.329 8.370 0.017 0.053 0.467 4 E N -0.837 119.408 120.200 0.074 0.000 2.028 4 E HA -0.230 4.153 4.350 0.055 0.000 0.190 4 E C 1.779 178.418 176.600 0.064 0.000 0.984 4 E CA 2.796 59.231 56.400 0.058 0.000 0.800 4 E CB -0.021 29.699 29.700 0.033 0.000 0.758 4 E HN 0.118 8.489 8.360 0.056 0.023 0.448 5 D N -0.528 119.911 120.400 0.065 0.000 2.123 5 D HA -0.223 4.424 4.640 0.012 0.000 0.200 5 D C 2.064 178.391 176.300 0.046 0.000 0.976 5 D CA 3.168 57.191 54.000 0.040 0.000 0.831 5 D CB 0.245 41.064 40.800 0.032 0.000 0.974 5 D HN -0.807 7.603 8.370 0.065 0.000 0.469 6 F N 0.377 120.303 119.950 -0.040 0.000 2.043 6 F HA -0.450 4.029 4.527 -0.081 0.000 0.297 6 F C 2.023 177.771 175.800 -0.088 0.000 1.121 6 F CA 3.539 61.498 58.000 -0.069 0.000 1.199 6 F CB 0.287 39.256 39.000 -0.051 0.000 0.968 6 F HN 0.667 8.981 8.300 0.240 0.130 0.478 7 R N -0.628 120.027 120.500 0.258 0.000 2.117 7 R HA -0.475 4.206 4.340 0.164 -0.243 0.243 7 R C 2.033 178.296 176.300 -0.061 0.000 1.143 7 R CA 3.036 59.206 56.100 0.118 0.000 0.968 7 R CB -0.124 30.259 30.300 0.139 0.000 0.863 7 R HN -0.311 8.184 8.270 0.375 0.000 0.444 8 A N -1.907 120.877 122.820 -0.060 0.000 2.015 8 A HA -0.136 4.151 4.320 -0.056 0.000 0.219 8 A C 0.325 177.822 177.584 -0.146 0.000 1.163 8 A CA 1.687 53.677 52.037 -0.078 0.000 0.646 8 A CB -0.233 18.739 19.000 -0.047 0.000 0.806 8 A HN -0.635 7.400 8.150 -0.016 0.106 0.448 12 M N -2.446 117.183 119.600 0.047 0.000 2.578 12 M HA 0.300 4.844 4.480 0.107 0.000 0.276 12 M C -1.482 174.979 176.300 0.268 0.000 1.245 12 M CA -0.197 55.189 55.300 0.142 0.000 0.871 12 M CB 2.715 35.422 32.600 0.178 0.000 1.722 12 M HN -0.835 7.442 8.290 -0.021 0.000 0.473 13 T N -1.990 112.694 114.554 0.217 0.000 2.860 13 T HA 0.117 4.609 4.350 0.236 0.000 0.299 13 T C 1.536 176.358 174.700 0.203 0.000 1.045 13 T CA -1.331 60.887 62.100 0.197 0.000 1.071 13 T CB 1.254 70.172 68.868 0.084 0.000 0.985 13 T HN 0.242 8.573 8.240 0.152 0.000 0.537 14 R N 1.710 122.131 120.500 -0.132 0.000 2.170 14 R HA -0.472 3.670 4.340 -0.331 0.000 0.242 14 R C 1.865 178.148 176.300 -0.029 0.000 1.145 14 R CA 4.782 60.672 56.100 -0.351 0.000 0.984 14 R CB -0.578 29.318 30.300 -0.673 0.000 0.869 14 R HN 0.804 8.934 8.270 -0.233 0.000 0.455 15 S N -1.126 114.566 115.700 -0.014 0.000 2.368 15 S HA -0.215 4.246 4.470 -0.015 0.000 0.225 15 S C 0.718 175.344 174.600 0.043 0.000 1.030 15 S CA 3.019 61.222 58.200 0.006 0.000 0.999 15 S CB -0.782 62.419 63.200 0.001 0.000 0.844 15 S HN -0.015 8.247 8.310 -0.029 0.031 0.459 16 A N 0.495 123.369 122.820 0.089 0.000 1.897 16 A HA -0.125 4.220 4.320 0.042 0.000 0.215 16 A C 2.437 180.094 177.584 0.122 0.000 1.181 16 A CA 2.167 54.258 52.037 0.090 0.000 0.620 16 A CB -0.240 18.824 19.000 0.108 0.000 0.821 16 A HN -0.751 7.378 8.150 0.104 0.083 0.443 17 F N 1.487 121.481 119.950 0.074 0.000 2.161 17 F HA -0.354 4.206 4.527 0.054 0.000 0.300 17 F C 1.556 177.358 175.800 0.004 0.000 1.089 17 F CA 2.514 60.568 58.000 0.090 0.000 1.282 17 F CB 0.174 39.367 39.000 0.321 0.000 1.010 17 F HN 0.140 8.674 8.300 0.390 0.000 0.485 18 A N -2.669 120.180 122.820 0.049 0.000 2.131 18 A HA -0.307 4.139 4.320 -0.108 -0.191 0.220 18 A C 0.373 177.866 177.584 -0.151 0.000 1.158 18 A CA 1.915 53.906 52.037 -0.077 0.000 0.665 18 A CB -0.901 18.079 19.000 -0.033 0.000 0.795 18 A HN -0.000 8.121 8.150 0.143 0.115 0.460 19 N N -2.625 115.993 118.700 -0.138 0.000 2.223 19 N HA -0.221 4.459 4.740 -0.100 0.000 0.185 19 N C 0.570 175.954 175.510 -0.210 0.000 1.016 19 N CA 1.602 54.572 53.050 -0.134 0.000 0.863 19 N CB 0.585 39.017 38.487 -0.091 0.000 0.983 19 N HN -0.290 7.832 8.380 -0.090 0.204 0.429 20 L N 0.893 121.908 121.223 -0.347 0.000 2.467 20 L HA 0.037 4.187 4.340 -0.318 0.000 0.270 20 L C -2.156 174.466 176.870 -0.413 0.000 1.205 20 L CA -1.342 53.247 54.840 -0.420 0.000 0.828 20 L CB -0.837 40.834 42.059 -0.647 0.000 1.101 20 L HN -0.584 7.271 8.230 -0.423 0.121 0.479 21 P HA -0.119 4.163 4.420 -0.229 0.000 0.263 21 P C 0.743 177.729 177.300 -0.525 0.000 1.168 21 P CA 0.428 63.262 63.100 -0.443 0.000 0.759 21 P CB 0.514 31.839 31.700 -0.624 0.000 0.782 22 L N 2.987 124.050 121.223 -0.267 0.000 2.013 22 L HA -0.299 3.923 4.340 -0.196 0.000 0.212 22 L C 2.332 179.102 176.870 -0.166 0.000 1.073 22 L CA 3.388 58.124 54.840 -0.172 0.000 0.753 22 L CB -0.507 41.532 42.059 -0.033 0.000 0.890 22 L HN 0.353 8.495 8.230 -0.146 0.000 0.432 23 W N -4.111 117.160 121.300 -0.048 0.000 2.388 23 W HA -0.197 4.449 4.660 -0.024 0.000 0.294 23 W C 1.501 177.998 176.519 -0.036 0.000 1.212 23 W CA 1.559 58.885 57.345 -0.033 0.000 1.271 23 W CB -1.352 28.093 29.460 -0.024 0.000 1.126 23 W HN -0.130 8.095 8.180 0.075 0.000 0.535 24 R N 1.049 120.616 120.500 -1.555 0.000 2.066 24 R HA -0.393 3.148 4.340 -1.332 0.000 0.232 24 R C 1.855 177.819 176.300 -0.560 0.000 1.131 24 R CA 3.471 58.693 56.100 -1.464 0.000 0.955 24 R CB -0.367 28.898 30.300 -1.726 0.000 0.851 24 R HN -0.286 6.542 8.270 -2.245 0.095 0.432 25 Q N -1.203 118.296 119.800 -0.501 0.000 2.112 25 Q HA -0.451 3.754 4.340 -0.226 0.000 0.206 25 Q C 2.741 178.699 176.000 -0.071 0.000 0.987 25 Q CA 3.422 59.077 55.803 -0.247 0.000 0.858 25 Q CB -0.358 28.228 28.738 -0.253 0.000 0.905 25 Q HN 0.084 7.981 8.270 -0.621 0.000 0.420 26 Q N -2.741 117.007 119.800 -0.086 0.000 2.124 26 Q HA -0.416 3.907 4.340 -0.030 0.000 0.202 26 Q C 2.298 178.333 176.000 0.057 0.000 0.977 26 Q CA 3.897 59.700 55.803 -0.000 0.000 0.850 26 Q CB -0.494 28.275 28.738 0.051 0.000 0.901 26 Q HN -0.379 7.815 8.270 -0.126 0.000 0.429 27 N N 0.680 119.413 118.700 0.055 0.000 2.080 27 N HA -0.208 4.608 4.740 0.126 0.000 0.189 27 N C 2.145 177.697 175.510 0.070 0.000 1.036 27 N CA 2.809 55.918 53.050 0.098 0.000 0.846 27 N CB -0.502 38.077 38.487 0.153 0.000 1.015 27 N HN -0.775 7.486 8.380 0.003 0.121 0.423 28 L N -1.478 119.771 121.223 0.044 0.000 2.156 28 L HA -0.165 4.214 4.340 0.065 0.000 0.208 28 L C 2.551 179.480 176.870 0.098 0.000 1.095 28 L CA 2.626 57.517 54.840 0.085 0.000 0.770 28 L CB -0.393 41.754 42.059 0.147 0.000 0.914 28 L HN 0.309 8.531 8.230 -0.015 0.000 0.439 29 R N -1.662 118.903 120.500 0.109 0.000 2.062 29 R HA -0.216 4.170 4.340 0.077 0.000 0.226 29 R C 2.255 178.640 176.300 0.142 0.000 1.125 29 R CA 3.454 59.620 56.100 0.110 0.000 0.966 29 R CB -0.012 30.317 30.300 0.049 0.000 0.861 29 R HN 0.375 8.498 8.270 0.100 0.207 0.433 30 R N -0.847 119.733 120.500 0.133 0.000 2.081 30 R HA -0.180 4.436 4.340 0.152 -0.185 0.235 30 R C 3.115 179.468 176.300 0.088 0.000 1.131 30 R CA 3.252 59.427 56.100 0.126 0.000 0.960 30 R CB -0.086 30.283 30.300 0.115 0.000 0.856 30 R HN 0.357 8.573 8.270 0.113 0.122 0.436 31 E N -0.277 119.968 120.200 0.076 0.000 2.333 31 E HA -0.215 4.166 4.350 0.052 0.000 0.198 31 E C 1.091 177.716 176.600 0.041 0.000 1.007 31 E CA 2.177 58.610 56.400 0.055 0.000 0.845 31 E CB -0.102 29.630 29.700 0.053 0.000 0.766 31 E HN -0.413 7.996 8.360 0.081 0.000 0.507 32 R N -2.749 117.778 120.500 0.045 0.000 2.300 32 R HA 0.005 4.349 4.340 0.006 0.000 0.199 32 R C 0.117 176.434 176.300 0.027 0.000 0.920 32 R CA -0.356 55.756 56.100 0.020 0.000 1.046 32 R CB 0.530 30.828 30.300 -0.004 0.000 0.984 32 R HN -0.537 7.583 8.270 0.063 0.188 0.493 33 G N -1.773 107.057 108.800 0.049 0.000 2.175 33 G HA2 -0.368 3.616 3.960 0.040 0.000 0.244 33 G HA3 -0.368 3.606 3.960 0.023 0.000 0.244 33 G C -0.795 174.136 174.900 0.053 0.000 0.982 33 G CA 0.069 45.193 45.100 0.040 0.000 0.641 33 G HN -0.110 8.027 8.290 0.063 0.190 0.527 34 L N -0.675 120.610 121.223 0.105 0.000 2.332 34 L HA 0.380 4.736 4.340 0.026 0.000 0.269 34 L C -0.219 176.822 176.870 0.285 0.000 1.016 34 L CA -0.962 53.962 54.840 0.141 0.000 0.809 34 L CB 1.312 43.514 42.059 0.238 0.000 1.280 34 L HN -0.608 7.633 8.230 0.118 0.060 0.447 35 F N 0.000 119.973 119.950 0.038 0.000 0.000 35 F HA 0.000 4.552 4.527 0.042 0.000 0.000 35 F CA 0.000 58.028 58.000 0.046 0.000 0.000 35 F CB 0.000 39.039 39.000 0.066 0.000 0.000 35 F HN 0.000 8.114 8.300 -0.309 0.000 0.000