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 2xzm_1_N DATA FIRST_RESID 3 DATA SEQUENCE NKLWRTHPRN YGKDSKECRV CGARQGLITK YEMMTCRRCF REQAPHIGFV DATA SEQUENCE KYR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.557 175.510 0.079 0.000 1.280 3 N CA 0.000 53.084 53.050 0.056 0.000 0.885 3 N CB 0.000 38.512 38.487 0.042 0.000 1.341 4 K N 1.162 121.635 120.400 0.122 0.000 2.400 4 K HA 0.776 5.096 4.320 -0.000 0.000 0.246 4 K C -0.758 175.961 176.600 0.198 0.000 0.995 4 K CA -0.868 55.542 56.287 0.205 0.000 0.840 4 K CB 2.250 34.964 32.500 0.356 0.000 1.293 4 K HN 0.159 nan 8.250 nan 0.000 0.445 5 L N 1.164 122.543 121.223 0.260 0.000 3.447 5 L HA 0.247 4.587 4.340 -0.000 0.000 0.353 5 L C -1.214 175.777 176.870 0.201 0.000 1.338 5 L CA -0.314 54.622 54.840 0.160 0.000 0.899 5 L CB 0.493 42.615 42.059 0.105 0.000 1.332 5 L HN 0.793 nan 8.230 nan 0.000 0.608 6 W N -0.758 120.553 121.300 0.018 0.000 2.169 6 W HA 0.482 5.142 4.660 -0.000 0.000 0.447 6 W C 0.469 177.005 176.519 0.029 0.000 1.829 6 W CA -0.745 56.613 57.345 0.022 0.000 2.025 6 W CB -0.138 29.331 29.460 0.015 0.000 1.542 6 W HN 0.017 nan 8.180 nan 0.000 0.727 7 R N -0.020 120.465 120.500 -0.025 0.000 3.405 7 R HA -0.175 4.165 4.340 -0.000 0.000 0.258 7 R C 1.011 177.230 176.300 -0.135 0.000 1.030 7 R CA 1.160 57.114 56.100 -0.243 0.000 0.691 7 R CB -2.370 27.478 30.300 -0.752 0.000 1.093 7 R HN 0.673 nan 8.270 nan 0.000 0.448 8 T N -1.806 112.751 114.554 0.006 0.000 2.837 8 T HA -0.036 4.314 4.350 -0.000 0.000 0.248 8 T C 0.636 175.377 174.700 0.069 0.000 1.033 8 T CA 0.469 62.587 62.100 0.029 0.000 1.150 8 T CB -0.112 68.802 68.868 0.077 0.000 0.865 8 T HN 0.466 nan 8.240 nan 0.000 0.425 9 H N 3.889 122.966 119.070 0.013 0.000 3.140 9 H HA 0.079 4.635 4.556 -0.000 0.000 0.316 9 H C -2.059 173.277 175.328 0.015 0.000 0.986 9 H CA -1.702 54.358 56.048 0.020 0.000 1.397 9 H CB 0.450 30.230 29.762 0.029 0.000 1.377 9 H HN 0.092 nan 8.280 nan 0.000 0.585 10 P HA -0.058 nan 4.420 nan 0.000 0.254 10 P C -0.149 177.136 177.300 -0.026 0.000 1.467 10 P CA 0.127 63.164 63.100 -0.104 0.000 1.281 10 P CB -0.393 31.236 31.700 -0.117 0.000 1.754 11 R N 3.562 124.067 120.500 0.008 0.000 4.886 11 R HA 0.062 4.402 4.340 -0.000 0.000 0.181 11 R C 0.363 176.687 176.300 0.041 0.000 1.989 11 R CA -0.134 55.978 56.100 0.021 0.000 1.623 11 R CB -0.650 29.663 30.300 0.021 0.000 1.383 11 R HN 0.260 nan 8.270 nan 0.000 0.847 12 N N 0.580 119.344 118.700 0.107 0.000 2.405 12 N HA -0.024 4.715 4.740 -0.000 0.000 0.175 12 N C -0.803 174.892 175.510 0.309 0.000 1.051 12 N CA 0.602 53.764 53.050 0.187 0.000 0.899 12 N CB 0.394 38.992 38.487 0.185 0.000 1.000 12 N HN 0.423 nan 8.380 nan 0.000 0.451 13 Y N -2.224 118.065 120.300 -0.018 0.000 2.474 13 Y HA 0.584 5.134 4.550 -0.000 0.000 0.326 13 Y C -0.001 175.898 175.900 -0.002 0.000 1.160 13 Y CA -1.155 56.938 58.100 -0.011 0.000 1.056 13 Y CB 0.715 39.166 38.460 -0.015 0.000 1.330 13 Y HN 0.104 nan 8.280 nan 0.000 0.447 14 G N 2.892 111.640 108.800 -0.087 0.000 2.483 14 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.521 14 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.521 14 G C 0.041 174.884 174.900 -0.094 0.000 1.278 14 G CA -0.435 44.569 45.100 -0.161 0.000 0.965 14 G HN 0.665 nan 8.290 nan 0.000 0.504 15 K N -0.244 120.104 120.400 -0.087 0.000 2.144 15 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 15 K C 1.868 178.447 176.600 -0.035 0.000 1.047 15 K CA 2.212 58.470 56.287 -0.049 0.000 0.927 15 K CB -0.386 32.087 32.500 -0.044 0.000 0.716 15 K HN 0.585 nan 8.250 nan 0.000 0.454 16 D N 0.050 120.421 120.400 -0.047 0.000 2.323 16 D HA -0.046 4.594 4.640 -0.000 0.000 0.209 16 D C 0.957 177.254 176.300 -0.005 0.000 0.973 16 D CA 0.589 54.579 54.000 -0.017 0.000 0.874 16 D CB 0.166 40.962 40.800 -0.007 0.000 0.930 16 D HN 0.146 nan 8.370 nan 0.000 0.521 17 S N -1.160 114.533 115.700 -0.012 0.000 2.660 17 S HA 0.209 4.679 4.470 -0.000 0.000 0.227 17 S C 0.391 175.000 174.600 0.015 0.000 0.948 17 S CA -0.513 57.693 58.200 0.010 0.000 0.948 17 S CB -0.043 63.174 63.200 0.029 0.000 0.779 17 S HN 0.009 nan 8.310 nan 0.000 0.487 18 K N 0.525 120.931 120.400 0.010 0.000 2.375 18 K HA 0.648 4.968 4.320 -0.000 0.000 0.249 18 K C -0.809 175.801 176.600 0.016 0.000 0.942 18 K CA -0.605 55.690 56.287 0.013 0.000 0.806 18 K CB 2.140 34.645 32.500 0.009 0.000 1.227 18 K HN 0.209 nan 8.250 nan 0.000 0.430 19 E N 0.353 120.565 120.200 0.020 0.000 2.430 19 E HA 0.218 4.568 4.350 -0.000 0.000 0.279 19 E C -1.615 175.000 176.600 0.025 0.000 1.003 19 E CA -0.833 55.580 56.400 0.022 0.000 0.801 19 E CB 2.458 32.173 29.700 0.026 0.000 1.313 19 E HN 0.509 nan 8.360 nan 0.000 0.459 20 C N 2.422 121.738 119.300 0.027 0.000 2.246 20 C HA 0.286 4.746 4.460 -0.000 0.000 0.329 20 C C 1.662 176.674 174.990 0.036 0.000 1.221 20 C CA -0.258 58.779 59.018 0.032 0.000 1.697 20 C CB -1.144 26.615 27.740 0.032 0.000 2.312 20 C HN 0.808 nan 8.230 nan 0.000 0.509 21 R N 2.960 123.484 120.500 0.040 0.000 2.234 21 R HA -0.230 4.110 4.340 -0.000 0.000 0.262 21 R C 1.494 177.816 176.300 0.038 0.000 1.150 21 R CA 2.591 58.715 56.100 0.040 0.000 0.981 21 R CB -0.543 29.785 30.300 0.047 0.000 0.899 21 R HN 0.822 nan 8.270 nan 0.000 0.458 22 V N -0.806 119.132 119.914 0.040 0.000 2.913 22 V HA -0.128 3.992 4.120 -0.000 0.000 0.193 22 V C 2.378 178.490 176.094 0.030 0.000 1.208 22 V CA 0.675 62.996 62.300 0.036 0.000 1.335 22 V CB -1.393 30.454 31.823 0.039 0.000 1.011 22 V HN 0.594 nan 8.190 nan 0.000 0.493 23 C N 1.609 120.927 119.300 0.029 0.000 2.399 23 C HA 0.007 4.467 4.460 -0.000 0.000 0.282 23 C C 2.472 177.476 174.990 0.023 0.000 1.227 23 C CA 0.736 59.768 59.018 0.023 0.000 1.827 23 C CB -1.885 25.869 27.740 0.022 0.000 2.068 23 C HN 1.910 nan 8.230 nan 0.000 0.500 24 G N 0.201 109.017 108.800 0.026 0.000 2.234 24 G HA2 0.005 3.965 3.960 -0.000 0.000 0.260 24 G HA3 0.005 3.965 3.960 -0.000 0.000 0.260 24 G C 0.568 175.482 174.900 0.023 0.000 0.987 24 G CA 0.786 45.901 45.100 0.025 0.000 0.625 24 G HN 1.829 nan 8.290 nan 0.000 0.532 25 A N 0.223 123.055 122.820 0.020 0.000 2.433 25 A HA 0.581 4.901 4.320 -0.000 0.000 0.250 25 A C 1.534 179.127 177.584 0.015 0.000 1.113 25 A CA 1.526 53.573 52.037 0.016 0.000 0.794 25 A CB 0.071 19.079 19.000 0.014 0.000 1.067 25 A HN 1.287 nan 8.150 nan 0.000 0.510 26 R N -1.330 119.176 120.500 0.011 0.000 2.513 26 R HA 0.106 4.446 4.340 -0.000 0.000 0.245 26 R C 1.141 177.442 176.300 0.002 0.000 0.908 26 R CA 0.397 56.501 56.100 0.007 0.000 1.023 26 R CB -0.098 30.206 30.300 0.006 0.000 1.338 26 R HN 0.714 nan 8.270 nan 0.000 0.575 27 Q N 2.128 121.929 119.800 0.002 0.000 1.864 27 Q HA 0.133 4.473 4.340 -0.000 0.000 0.219 27 Q C 0.986 176.984 176.000 -0.002 0.000 0.975 27 Q CA 1.086 56.889 55.803 -0.001 0.000 0.862 27 Q CB -0.801 27.936 28.738 -0.001 0.000 0.913 27 Q HN 0.345 nan 8.270 nan 0.000 0.431 28 G N 1.903 110.703 108.800 0.001 0.000 2.227 28 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.250 28 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.250 28 G C -0.270 174.627 174.900 -0.005 0.000 0.910 28 G CA -0.235 44.865 45.100 0.000 0.000 0.922 28 G HN 0.389 nan 8.290 nan 0.000 0.385 29 L N 4.004 125.219 121.223 -0.013 0.000 3.027 29 L HA -0.108 4.231 4.340 -0.000 0.000 0.300 29 L C 1.090 177.947 176.870 -0.023 0.000 0.991 29 L CA 0.360 55.187 54.840 -0.022 0.000 1.110 29 L CB -0.328 41.710 42.059 -0.036 0.000 1.587 29 L HN 0.437 nan 8.230 nan 0.000 0.419 30 I N 3.876 124.439 120.570 -0.013 0.000 2.624 30 I HA -0.042 4.128 4.170 -0.000 0.000 0.307 30 I C 0.922 177.031 176.117 -0.014 0.000 1.191 30 I CA -0.110 61.186 61.300 -0.006 0.000 1.708 30 I CB -1.101 36.901 38.000 0.002 0.000 1.521 30 I HN 0.508 nan 8.210 nan 0.000 0.805 31 T N 5.439 119.971 114.554 -0.038 0.000 2.867 31 T HA -0.116 4.234 4.350 -0.000 0.000 0.229 31 T C 0.743 175.440 174.700 -0.005 0.000 1.069 31 T CA 0.369 62.435 62.100 -0.058 0.000 1.886 31 T CB -0.633 68.136 68.868 -0.166 0.000 1.081 31 T HN 0.469 nan 8.240 nan 0.000 0.549 32 K N 2.940 123.349 120.400 0.016 0.000 2.338 32 K HA 0.069 4.389 4.320 -0.000 0.000 0.290 32 K C -0.454 176.204 176.600 0.096 0.000 1.069 32 K CA -0.230 56.082 56.287 0.043 0.000 0.941 32 K CB 0.179 32.690 32.500 0.020 0.000 1.023 32 K HN 0.602 nan 8.250 nan 0.000 0.477 33 Y N 3.294 123.571 120.300 -0.038 0.000 2.991 33 Y HA 0.071 4.621 4.550 -0.000 0.000 0.289 33 Y C 0.068 175.970 175.900 0.003 0.000 1.008 33 Y CA 0.043 58.126 58.100 -0.030 0.000 1.266 33 Y CB 0.364 38.783 38.460 -0.069 0.000 1.401 33 Y HN 0.895 nan 8.280 nan 0.000 0.587 34 E N -0.203 120.126 120.200 0.214 0.000 3.675 34 E HA -0.107 4.243 4.350 -0.000 0.000 0.237 34 E C -0.275 176.389 176.600 0.108 0.000 0.571 34 E CA 1.440 57.930 56.400 0.151 0.000 2.537 34 E CB -1.570 28.243 29.700 0.188 0.000 1.587 34 E HN 0.426 nan 8.360 nan 0.000 0.689 35 M N 1.531 121.189 119.600 0.097 0.000 2.055 35 M HA 0.591 5.071 4.480 -0.000 0.000 0.347 35 M C -0.170 176.163 176.300 0.054 0.000 1.123 35 M CA -0.748 54.598 55.300 0.076 0.000 1.035 35 M CB 1.261 33.914 32.600 0.088 0.000 1.484 35 M HN -0.178 nan 8.290 nan 0.000 0.428 36 M N 4.017 123.650 119.600 0.054 0.000 2.429 36 M HA 0.278 4.758 4.480 -0.000 0.000 0.334 36 M C -0.742 175.586 176.300 0.046 0.000 1.560 36 M CA 0.654 55.979 55.300 0.041 0.000 1.291 36 M CB -1.011 31.612 32.600 0.039 0.000 1.754 36 M HN 0.806 nan 8.290 nan 0.000 0.456 37 T N 1.822 116.398 114.554 0.036 0.000 3.012 37 T HA 0.385 4.735 4.350 -0.000 0.000 0.330 37 T C -0.338 174.382 174.700 0.033 0.000 1.321 37 T CA -0.994 61.140 62.100 0.056 0.000 1.067 37 T CB 1.832 70.769 68.868 0.115 0.000 1.235 37 T HN 0.809 nan 8.240 nan 0.000 0.479 38 C N 2.716 122.042 119.300 0.044 0.000 2.422 38 C HA 0.631 5.091 4.460 -0.000 0.000 0.364 38 C C 2.291 177.311 174.990 0.050 0.000 1.251 38 C CA -0.620 58.415 59.018 0.027 0.000 2.441 38 C CB 0.381 28.135 27.740 0.024 0.000 2.393 38 C HN 1.146 nan 8.230 nan 0.000 0.606 39 R N 2.271 122.787 120.500 0.027 0.000 2.132 39 R HA -0.181 4.159 4.340 -0.000 0.000 0.233 39 R C 2.122 178.478 176.300 0.095 0.000 1.125 39 R CA 2.200 58.332 56.100 0.052 0.000 0.914 39 R CB -0.689 29.622 30.300 0.018 0.000 0.845 39 R HN 0.866 nan 8.270 nan 0.000 0.431 40 R N 0.500 121.030 120.500 0.050 0.000 2.133 40 R HA -0.219 4.121 4.340 -0.000 0.000 0.245 40 R C 2.475 178.796 176.300 0.034 0.000 1.137 40 R CA 1.965 58.085 56.100 0.034 0.000 0.947 40 R CB -1.582 28.729 30.300 0.018 0.000 0.865 40 R HN 0.374 nan 8.270 nan 0.000 0.437 41 C N 0.542 119.871 119.300 0.048 0.000 2.429 41 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 41 C C 2.617 177.630 174.990 0.039 0.000 1.262 41 C CA 0.484 59.526 59.018 0.039 0.000 1.733 41 C CB -1.203 26.569 27.740 0.052 0.000 2.010 41 C HN 0.511 nan 8.230 nan 0.000 0.483 42 F N 1.948 121.868 119.950 -0.049 0.000 2.069 42 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 42 F C 2.527 178.277 175.800 -0.083 0.000 1.113 42 F CA 1.739 59.694 58.000 -0.075 0.000 1.214 42 F CB -0.632 38.294 39.000 -0.123 0.000 0.978 42 F HN 0.084 nan 8.300 nan 0.000 0.474 43 R N 0.299 120.716 120.500 -0.139 0.000 2.185 43 R HA -0.214 4.126 4.340 -0.000 0.000 0.247 43 R C 2.080 178.212 176.300 -0.279 0.000 1.159 43 R CA 1.942 57.907 56.100 -0.225 0.000 0.988 43 R CB -0.557 29.721 30.300 -0.037 0.000 0.871 43 R HN 0.539 nan 8.270 nan 0.000 0.458 44 E N -0.114 119.957 120.200 -0.214 0.000 2.076 44 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 44 E C 1.984 178.419 176.600 -0.276 0.000 0.979 44 E CA 0.604 56.890 56.400 -0.190 0.000 0.807 44 E CB 0.184 29.824 29.700 -0.100 0.000 0.761 44 E HN 0.281 nan 8.360 nan 0.000 0.454 45 Q N 0.082 119.714 119.800 -0.281 0.000 2.389 45 Q HA 0.075 4.415 4.340 -0.000 0.000 0.204 45 Q C 2.091 177.885 176.000 -0.344 0.000 0.944 45 Q CA 0.665 56.322 55.803 -0.243 0.000 0.908 45 Q CB 0.030 28.717 28.738 -0.085 0.000 1.002 45 Q HN 0.186 nan 8.270 nan 0.000 0.493 46 A N 3.033 125.488 122.820 -0.607 0.000 1.906 46 A HA -0.228 4.092 4.320 -0.000 0.000 0.222 46 A C -0.178 177.298 177.584 -0.181 0.000 1.282 46 A CA 2.324 54.033 52.037 -0.548 0.000 0.675 46 A CB -1.812 16.819 19.000 -0.615 0.000 0.838 46 A HN 0.334 nan 8.150 nan 0.000 0.469 47 P HA -0.145 nan 4.420 nan 0.000 0.221 47 P C 0.819 178.105 177.300 -0.023 0.000 1.150 47 P CA 1.769 64.781 63.100 -0.147 0.000 0.800 47 P CB -0.402 31.167 31.700 -0.219 0.000 0.787 48 H N -0.969 118.068 119.070 -0.054 0.000 2.497 48 H HA 0.171 4.727 4.556 -0.000 0.000 0.282 48 H C 2.152 177.470 175.328 -0.016 0.000 1.003 48 H CA 0.223 56.251 56.048 -0.034 0.000 1.307 48 H CB 0.030 29.771 29.762 -0.034 0.000 1.437 48 H HN 0.091 nan 8.280 nan 0.000 0.544 49 I N -0.600 120.042 120.570 0.121 0.000 2.480 49 I HA 0.083 4.253 4.170 -0.000 0.000 0.251 49 I C 0.941 177.075 176.117 0.028 0.000 1.124 49 I CA 0.812 62.187 61.300 0.124 0.000 1.444 49 I CB 0.371 38.524 38.000 0.256 0.000 1.098 49 I HN 0.330 nan 8.210 nan 0.000 0.428 50 G N 1.599 110.398 108.800 -0.001 0.000 2.932 50 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.180 50 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.180 50 G C -0.686 173.996 174.900 -0.363 0.000 1.072 50 G CA -0.831 44.180 45.100 -0.149 0.000 0.997 50 G HN 0.100 nan 8.290 nan 0.000 0.541 51 F N 1.007 120.917 119.950 -0.067 0.000 2.610 51 F HA 0.516 5.043 4.527 -0.000 0.000 0.355 51 F C 0.919 176.636 175.800 -0.139 0.000 1.140 51 F CA -0.775 57.187 58.000 -0.064 0.000 1.037 51 F CB 1.589 40.609 39.000 0.032 0.000 1.287 51 F HN 0.351 nan 8.300 nan 0.000 0.457 52 V N 0.722 120.585 119.914 -0.085 0.000 3.546 52 V HA 0.390 4.510 4.120 -0.000 0.000 0.296 52 V C 0.709 176.572 176.094 -0.386 0.000 1.082 52 V CA -0.360 61.789 62.300 -0.252 0.000 1.086 52 V CB 0.865 32.468 31.823 -0.365 0.000 1.174 52 V HN 0.731 nan 8.190 nan 0.000 0.464 53 K N -0.514 119.589 120.400 -0.495 0.000 2.758 53 K HA 0.229 4.549 4.320 -0.000 0.000 0.247 53 K C 0.545 176.858 176.600 -0.479 0.000 1.155 53 K CA 0.688 56.760 56.287 -0.358 0.000 1.011 53 K CB -0.135 32.288 32.500 -0.127 0.000 1.633 53 K HN 0.881 nan 8.250 nan 0.000 0.438 54 Y N 1.799 122.119 120.300 0.034 0.000 3.220 54 Y HA -0.306 4.244 4.550 -0.000 0.000 0.214 54 Y C 0.055 175.973 175.900 0.031 0.000 1.166 54 Y CA 0.381 58.498 58.100 0.027 0.000 1.264 54 Y CB -2.822 35.652 38.460 0.023 0.000 1.324 54 Y HN 0.236 nan 8.280 nan 0.000 0.586 55 R N 0.000 120.593 120.500 0.154 0.000 0.000 55 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 55 R CA 0.000 56.173 56.100 0.122 0.000 0.000 55 R CB 0.000 30.338 30.300 0.063 0.000 0.000 55 R HN 0.000 nan 8.270 nan 0.000 0.000