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 1ocz_1_K DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.556 177.584 -0.046 0.000 1.274 6 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 6 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 7 P HA 0.168 nan 4.420 nan 0.000 0.257 7 P C -0.089 177.145 177.300 -0.110 0.000 1.153 7 P CA 0.900 63.949 63.100 -0.086 0.000 0.762 7 P CB 0.359 31.994 31.700 -0.108 0.000 0.743 8 D N 1.528 121.865 120.400 -0.105 0.000 2.411 8 D HA 0.029 4.669 4.640 -0.000 0.000 0.251 8 D C 0.945 177.138 176.300 -0.179 0.000 1.201 8 D CA -0.632 53.292 54.000 -0.126 0.000 0.996 8 D CB 0.123 40.838 40.800 -0.141 0.000 1.101 8 D HN 0.229 nan 8.370 nan 0.000 0.504 9 F N 0.615 120.371 119.950 -0.322 0.000 2.063 9 F HA -0.354 4.173 4.527 -0.000 0.000 0.298 9 F C 2.174 177.863 175.800 -0.185 0.000 1.105 9 F CA 2.118 59.974 58.000 -0.239 0.000 1.215 9 F CB -0.381 38.523 39.000 -0.161 0.000 0.972 9 F HN 0.370 nan 8.300 nan 0.000 0.483 10 H N -0.147 119.120 119.070 0.327 0.000 2.422 10 H HA -0.126 4.430 4.556 0.000 0.000 0.298 10 H C 1.965 177.299 175.328 0.010 0.000 1.098 10 H CA 1.421 57.592 56.048 0.205 0.000 1.315 10 H CB -1.010 28.858 29.762 0.177 0.000 1.382 10 H HN 0.375 nan 8.280 nan 0.000 0.523 11 D N 1.058 121.453 120.400 -0.008 0.000 2.084 11 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 11 D C 2.164 178.370 176.300 -0.157 0.000 0.990 11 D CA 1.521 55.484 54.000 -0.062 0.000 0.826 11 D CB -0.031 40.719 40.800 -0.083 0.000 0.971 11 D HN 0.600 nan 8.370 nan 0.000 0.453 12 K N -0.620 119.560 120.400 -0.367 0.000 2.243 12 K HA -0.062 4.258 4.320 -0.000 0.000 0.201 12 K C 1.212 177.514 176.600 -0.497 0.000 1.051 12 K CA 0.921 56.884 56.287 -0.541 0.000 0.970 12 K CB -0.083 31.901 32.500 -0.859 0.000 0.755 12 K HN 0.168 nan 8.250 nan 0.000 0.465 13 Y N 0.755 120.903 120.300 -0.254 0.000 2.444 13 Y HA 0.355 4.905 4.550 -0.000 0.000 0.252 13 Y C 2.403 178.263 175.900 -0.066 0.000 1.091 13 Y CA -0.633 57.311 58.100 -0.260 0.000 1.276 13 Y CB -0.406 37.667 38.460 -0.646 0.000 1.170 13 Y HN 0.126 nan 8.280 nan 0.000 0.517 14 G N 1.626 110.518 108.800 0.153 0.000 2.631 14 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.219 14 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.219 14 G C 1.640 176.607 174.900 0.112 0.000 1.214 14 G CA 1.604 46.805 45.100 0.169 0.000 0.785 14 G HN 0.364 nan 8.290 nan 0.000 0.596 15 N N 1.313 120.059 118.700 0.076 0.000 2.205 15 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 15 N C 2.455 178.000 175.510 0.058 0.000 1.015 15 N CA 1.356 54.440 53.050 0.057 0.000 0.862 15 N CB -0.253 38.257 38.487 0.038 0.000 0.986 15 N HN 0.414 nan 8.380 nan 0.000 0.429 16 A N 1.194 124.055 122.820 0.068 0.000 1.843 16 A HA 0.005 4.325 4.320 -0.000 0.000 0.213 16 A C 2.557 180.176 177.584 0.057 0.000 1.202 16 A CA 0.772 52.842 52.037 0.055 0.000 0.607 16 A CB -0.873 18.157 19.000 0.049 0.000 0.847 16 A HN 0.045 nan 8.150 nan 0.000 0.445 17 V N 0.152 120.115 119.914 0.081 0.000 2.313 17 V HA -0.294 3.826 4.120 -0.000 0.000 0.253 17 V C 2.500 178.641 176.094 0.079 0.000 1.070 17 V CA 2.288 64.644 62.300 0.093 0.000 1.057 17 V CB -0.889 31.040 31.823 0.176 0.000 0.653 17 V HN 0.589 nan 8.190 nan 0.000 0.450 18 L N 0.641 121.911 121.223 0.078 0.000 1.961 18 L HA -0.015 4.325 4.340 -0.000 0.000 0.209 18 L C 2.525 179.429 176.870 0.058 0.000 1.075 18 L CA 2.501 57.378 54.840 0.062 0.000 0.749 18 L CB -1.461 40.630 42.059 0.054 0.000 0.890 18 L HN 0.215 nan 8.230 nan 0.000 0.433 19 A N -1.000 121.852 122.820 0.052 0.000 1.903 19 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 19 A C 2.317 179.937 177.584 0.061 0.000 1.191 19 A CA 2.553 54.620 52.037 0.050 0.000 0.638 19 A CB -1.199 17.826 19.000 0.042 0.000 0.823 19 A HN 0.638 nan 8.150 nan 0.000 0.451 20 S N -0.346 115.388 115.700 0.056 0.000 2.354 20 S HA -0.078 4.392 4.470 -0.000 0.000 0.219 20 S C 2.174 176.832 174.600 0.097 0.000 1.035 20 S CA 1.257 59.493 58.200 0.060 0.000 1.037 20 S CB -1.190 62.024 63.200 0.024 0.000 0.956 20 S HN 0.811 nan 8.310 nan 0.000 0.428 21 G N 1.614 110.463 108.800 0.083 0.000 2.469 21 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.219 21 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.219 21 G C 1.595 176.591 174.900 0.161 0.000 1.150 21 G CA 1.159 46.333 45.100 0.122 0.000 0.763 21 G HN 0.609 nan 8.290 nan 0.000 0.561 22 A N 0.002 122.887 122.820 0.108 0.000 1.908 22 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 22 A C 2.535 180.184 177.584 0.107 0.000 1.181 22 A CA 2.581 54.671 52.037 0.089 0.000 0.627 22 A CB -0.940 18.096 19.000 0.060 0.000 0.818 22 A HN 0.334 nan 8.150 nan 0.000 0.445 23 T N -1.021 113.605 114.554 0.120 0.000 2.639 23 T HA -0.096 4.254 4.350 -0.000 0.000 0.261 23 T C 1.605 176.408 174.700 0.171 0.000 1.053 23 T CA 1.411 63.584 62.100 0.122 0.000 1.158 23 T CB -0.502 68.430 68.868 0.107 0.000 0.863 23 T HN 0.488 nan 8.240 nan 0.000 0.413 24 F N 1.115 121.098 119.950 0.054 0.000 2.176 24 F HA -0.259 4.268 4.527 0.000 0.000 0.301 24 F C 2.466 178.331 175.800 0.109 0.000 1.071 24 F CA 0.914 58.952 58.000 0.063 0.000 1.289 24 F CB -0.709 38.323 39.000 0.053 0.000 1.028 24 F HN 0.242 nan 8.300 nan 0.000 0.494 25 C N -0.711 118.697 119.300 0.181 0.000 2.667 25 C HA -0.126 4.334 4.460 -0.000 0.000 0.287 25 C C 2.923 177.987 174.990 0.124 0.000 1.256 25 C CA 1.538 60.645 59.018 0.149 0.000 1.738 25 C CB -1.304 26.533 27.740 0.161 0.000 2.113 25 C HN 0.481 nan 8.230 nan 0.000 0.470 26 V N 1.999 121.966 119.914 0.087 0.000 2.453 26 V HA -0.114 4.006 4.120 -0.000 0.000 0.252 26 V C 2.302 178.446 176.094 0.083 0.000 1.068 26 V CA 2.760 65.107 62.300 0.079 0.000 1.070 26 V CB -1.057 30.792 31.823 0.044 0.000 0.664 26 V HN 0.660 nan 8.190 nan 0.000 0.461 27 A N -0.061 122.781 122.820 0.037 0.000 1.821 27 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 27 A C 2.324 179.902 177.584 -0.010 0.000 1.214 27 A CA 2.274 54.317 52.037 0.009 0.000 0.608 27 A CB -1.132 17.854 19.000 -0.024 0.000 0.862 27 A HN 0.518 nan 8.150 nan 0.000 0.448 28 V N -1.985 117.821 119.914 -0.180 0.000 2.317 28 V HA -0.338 3.782 4.120 -0.000 0.000 0.251 28 V C 2.316 178.371 176.094 -0.064 0.000 1.065 28 V CA 2.169 64.329 62.300 -0.234 0.000 1.049 28 V CB -1.283 30.203 31.823 -0.562 0.000 0.651 28 V HN 0.736 nan 8.190 nan 0.000 0.450 29 W N -0.532 120.727 121.300 -0.069 0.000 2.381 29 W HA -0.094 4.566 4.660 -0.000 0.000 0.301 29 W C 2.575 179.120 176.519 0.043 0.000 1.205 29 W CA 1.552 58.901 57.345 0.008 0.000 1.285 29 W CB -0.835 28.622 29.460 -0.006 0.000 1.133 29 W HN -0.058 nan 8.180 nan 0.000 0.521 30 V N -0.168 119.890 119.914 0.240 0.000 2.332 30 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 30 V C 1.957 178.132 176.094 0.135 0.000 1.055 30 V CA 2.222 64.612 62.300 0.151 0.000 1.038 30 V CB -0.912 30.973 31.823 0.104 0.000 0.651 30 V HN 0.324 nan 8.190 nan 0.000 0.450 31 Y N -0.327 119.984 120.300 0.018 0.000 2.181 31 Y HA -0.258 4.292 4.550 0.000 0.000 0.288 31 Y C 2.463 178.365 175.900 0.004 0.000 1.146 31 Y CA 2.427 60.527 58.100 -0.001 0.000 1.164 31 Y CB -0.199 38.239 38.460 -0.037 0.000 0.982 31 Y HN 0.212 nan 8.280 nan 0.000 0.515 32 M N 0.160 119.821 119.600 0.102 0.000 2.067 32 M HA -0.172 4.308 4.480 -0.000 0.000 0.260 32 M C 2.228 178.555 176.300 0.044 0.000 1.069 32 M CA 2.218 57.511 55.300 -0.011 0.000 1.117 32 M CB -0.561 31.975 32.600 -0.106 0.000 1.334 32 M HN 0.421 nan 8.290 nan 0.000 0.407 33 A N -0.378 122.558 122.820 0.194 0.000 2.070 33 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 33 A C 2.003 179.763 177.584 0.293 0.000 1.159 33 A CA 2.261 54.544 52.037 0.410 0.000 0.656 33 A CB -0.822 18.322 19.000 0.239 0.000 0.800 33 A HN 0.768 nan 8.150 nan 0.000 0.453 34 T N -5.457 109.133 114.554 0.060 0.000 3.138 34 T HA 0.040 4.390 4.350 -0.000 0.000 0.245 34 T C 1.378 175.998 174.700 -0.135 0.000 0.982 34 T CA 0.348 62.445 62.100 -0.005 0.000 1.134 34 T CB -0.235 68.622 68.868 -0.018 0.000 1.032 34 T HN 0.154 nan 8.240 nan 0.000 0.442 35 Q N 2.095 121.679 119.800 -0.360 0.000 2.491 35 Q HA 0.350 4.690 4.340 -0.000 0.000 0.214 35 Q C 0.891 176.615 176.000 -0.460 0.000 0.970 35 Q CA 0.127 55.627 55.803 -0.505 0.000 0.960 35 Q CB -0.669 27.520 28.738 -0.915 0.000 0.996 35 Q HN 0.843 nan 8.270 nan 0.000 0.524 36 I N -6.473 113.909 120.570 -0.312 0.000 3.466 36 I HA 0.623 4.793 4.170 -0.000 0.000 0.311 36 I C 1.086 177.135 176.117 -0.114 0.000 1.155 36 I CA -0.964 60.222 61.300 -0.189 0.000 0.959 36 I CB 1.099 38.998 38.000 -0.169 0.000 1.332 36 I HN -0.183 nan 8.210 nan 0.000 0.483 37 G N 1.778 110.520 108.800 -0.097 0.000 2.586 37 G HA2 0.038 3.998 3.960 -0.000 0.000 0.215 37 G HA3 0.038 3.998 3.960 -0.000 0.000 0.215 37 G C 0.789 175.616 174.900 -0.122 0.000 1.128 37 G CA 0.064 45.110 45.100 -0.089 0.000 0.774 37 G HN 0.477 nan 8.290 nan 0.000 0.543 38 I N 1.148 121.616 120.570 -0.171 0.000 2.906 38 I HA -0.060 4.110 4.170 -0.000 0.000 0.301 38 I C 0.280 176.212 176.117 -0.309 0.000 1.221 38 I CA 0.437 61.541 61.300 -0.327 0.000 1.435 38 I CB 0.541 38.239 38.000 -0.503 0.000 1.345 38 I HN 0.002 nan 8.210 nan 0.000 0.558 39 E N 7.097 127.102 120.200 -0.326 0.000 2.063 39 E HA 0.093 4.443 4.350 -0.000 0.000 0.265 39 E C -0.224 176.259 176.600 -0.195 0.000 0.919 39 E CA -0.412 55.886 56.400 -0.170 0.000 0.756 39 E CB 0.682 30.323 29.700 -0.098 0.000 1.120 39 E HN 0.482 nan 8.360 nan 0.000 0.414 40 W N 2.189 123.484 121.300 -0.009 0.000 2.800 40 W HA 0.003 4.663 4.660 0.000 0.000 0.249 40 W C 1.014 177.532 176.519 -0.002 0.000 1.294 40 W CA -0.145 57.199 57.345 -0.001 0.000 1.402 40 W CB -0.087 29.375 29.460 0.004 0.000 1.126 40 W HN 0.562 nan 8.180 nan 0.000 0.652 41 N N 0.731 119.527 118.700 0.160 0.000 2.686 41 N HA -0.157 4.583 4.740 -0.000 0.000 0.261 41 N C -1.740 173.831 175.510 0.101 0.000 1.001 41 N CA 0.664 53.771 53.050 0.096 0.000 0.764 41 N CB -0.671 37.846 38.487 0.051 0.000 0.898 41 N HN 0.080 nan 8.380 nan 0.000 0.544 42 P HA 0.077 nan 4.420 nan 0.000 0.280 42 P C -0.165 177.161 177.300 0.044 0.000 1.278 42 P CA -0.412 62.731 63.100 0.073 0.000 0.787 42 P CB 0.417 32.151 31.700 0.057 0.000 1.163 43 S N 0.568 116.285 115.700 0.028 0.000 2.528 43 S HA 0.179 4.649 4.470 -0.000 0.000 0.277 43 S C -1.050 173.559 174.600 0.016 0.000 1.297 43 S CA -1.365 56.846 58.200 0.019 0.000 1.052 43 S CB -0.079 63.128 63.200 0.012 0.000 0.917 43 S HN 0.296 nan 8.310 nan 0.000 0.492 44 P HA -0.044 nan 4.420 nan 0.000 0.221 44 P C 0.832 178.138 177.300 0.010 0.000 1.150 44 P CA 0.410 63.518 63.100 0.012 0.000 0.800 44 P CB -0.235 31.471 31.700 0.009 0.000 0.787 45 V N 1.010 120.929 119.914 0.008 0.000 2.509 45 V HA 0.283 4.403 4.120 -0.000 0.000 0.297 45 V C 1.448 177.545 176.094 0.006 0.000 1.014 45 V CA 1.273 63.577 62.300 0.007 0.000 1.127 45 V CB -0.708 31.119 31.823 0.005 0.000 0.925 45 V HN 0.610 nan 8.190 nan 0.000 0.480 46 G N 4.740 113.545 108.800 0.007 0.000 2.205 46 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.261 46 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.261 46 G C 1.070 175.974 174.900 0.007 0.000 0.980 46 G CA 0.961 46.065 45.100 0.006 0.000 0.632 46 G HN 0.992 nan 8.290 nan 0.000 0.533 47 R N -0.550 119.955 120.500 0.009 0.000 2.125 47 R HA 0.434 4.774 4.340 -0.000 0.000 0.195 47 R C 0.639 176.947 176.300 0.013 0.000 1.138 47 R CA 0.789 56.895 56.100 0.010 0.000 1.123 47 R CB 0.331 30.638 30.300 0.011 0.000 1.049 47 R HN 0.245 nan 8.270 nan 0.000 0.503 48 V N 3.045 122.968 119.914 0.014 0.000 2.461 48 V HA 0.151 4.271 4.120 -0.000 0.000 0.275 48 V C -0.049 176.056 176.094 0.019 0.000 1.047 48 V CA -0.426 61.884 62.300 0.017 0.000 0.955 48 V CB 1.220 33.054 31.823 0.018 0.000 0.988 48 V HN 0.470 nan 8.190 nan 0.000 0.471 49 T N 4.465 119.032 114.554 0.021 0.000 2.723 49 T HA 0.383 4.733 4.350 -0.000 0.000 0.297 49 T C -1.800 172.920 174.700 0.033 0.000 0.925 49 T CA -1.365 60.749 62.100 0.024 0.000 1.030 49 T CB 0.618 69.499 68.868 0.022 0.000 0.905 49 T HN 0.593 nan 8.240 nan 0.000 0.502 50 P HA 0.228 nan 4.420 nan 0.000 0.268 50 P C -0.575 176.766 177.300 0.068 0.000 1.204 50 P CA -0.303 62.832 63.100 0.058 0.000 0.768 50 P CB 0.740 32.479 31.700 0.065 0.000 0.842 51 K N 1.736 122.189 120.400 0.088 0.000 2.270 51 K HA 0.225 4.545 4.320 -0.000 0.000 0.255 51 K C -0.147 176.533 176.600 0.133 0.000 0.936 51 K CA -0.936 55.402 56.287 0.085 0.000 0.809 51 K CB 1.677 34.218 32.500 0.068 0.000 1.131 51 K HN 0.355 nan 8.250 nan 0.000 0.427 52 E N 3.246 123.493 120.200 0.078 0.000 2.585 52 E HA -0.132 4.218 4.350 -0.000 0.000 0.252 52 E C 0.494 177.122 176.600 0.045 0.000 0.981 52 E CA 0.343 56.755 56.400 0.020 0.000 0.943 52 E CB 0.252 29.906 29.700 -0.076 0.000 0.923 52 E HN 0.559 nan 8.360 nan 0.000 0.486 53 W N 5.571 126.872 121.300 0.001 0.000 2.658 53 W HA 0.206 4.866 4.660 0.000 0.000 0.263 53 W C 0.488 177.007 176.519 0.001 0.000 1.274 53 W CA 0.161 57.506 57.345 0.001 0.000 1.343 53 W CB -0.776 28.685 29.460 0.001 0.000 1.106 53 W HN 0.631 nan 8.180 nan 0.000 0.615 54 R N 0.000 120.066 120.500 -0.724 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.748 56.100 -0.587 0.000 0.921 54 R CB 0.000 30.165 30.300 -0.224 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535