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 2kfq_1_A DATA FIRST_RESID 1 DATA SEQUENCE YAFACPACPK RFMRSDALSK HIKTAFIVVA LG 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 Y HA 0.000 4.648 4.550 0.163 0.000 0.201 1 Y C 0.000 175.931 175.900 0.052 0.000 1.272 1 Y CA 0.000 58.161 58.100 0.102 0.000 1.940 1 Y CB 0.000 38.540 38.460 0.133 0.000 1.050 2 A N 0.287 123.290 122.820 0.305 0.000 3.453 2 A HA 0.324 4.604 4.320 -0.067 0.000 0.262 2 A C -2.133 175.651 177.584 0.334 0.000 1.026 2 A CA -0.104 52.020 52.037 0.144 0.000 0.938 2 A CB -0.232 18.839 19.000 0.119 0.000 1.246 2 A HN 0.098 8.686 8.150 0.729 0.000 0.546 3 F N -6.108 113.955 119.950 0.189 0.000 2.760 3 F HA 0.538 5.117 4.527 0.087 0.000 0.326 3 F C -0.642 175.275 175.800 0.195 0.000 1.268 3 F CA 0.595 58.689 58.000 0.157 0.000 0.957 3 F CB 0.737 39.820 39.000 0.138 0.000 1.457 3 F HN 0.107 8.384 8.300 -0.038 0.000 0.497 4 A N -1.639 121.101 122.820 -0.134 0.000 2.369 4 A HA -0.092 4.208 4.320 -0.034 0.000 0.207 4 A C -0.180 177.358 177.584 -0.076 0.000 2.758 4 A CA 0.370 52.364 52.037 -0.072 0.000 1.508 4 A CB -0.514 18.395 19.000 -0.152 0.000 0.717 4 A HN -0.159 7.898 8.150 -0.156 0.000 0.486 5 C N -0.393 118.682 119.300 -0.375 0.000 2.367 5 C HA -0.218 3.948 4.460 -0.490 0.000 0.276 5 C C 0.026 174.854 174.990 -0.270 0.000 1.195 5 C CA 3.090 61.741 59.018 -0.611 0.000 1.756 5 C CB -0.959 26.137 27.740 -1.075 0.000 2.046 5 C HN 0.143 8.000 8.230 -0.621 0.000 0.453 6 P HA -0.023 4.328 4.420 -0.116 0.000 0.200 6 P C -0.164 177.071 177.300 -0.109 0.000 1.198 6 P CA 1.375 64.398 63.100 -0.127 0.000 0.892 6 P CB 0.277 31.923 31.700 -0.089 0.000 0.724 7 A N -0.929 121.822 122.820 -0.116 0.000 1.282 7 A HA -0.201 4.036 4.320 -0.138 0.000 0.220 7 A C -0.756 176.694 177.584 -0.224 0.000 0.471 7 A CA 1.120 53.073 52.037 -0.140 0.000 1.097 7 A CB -1.019 17.924 19.000 -0.096 0.000 1.470 7 A HN 0.462 8.549 8.150 -0.104 0.000 0.723 8 C N 1.066 120.271 119.300 -0.158 0.000 3.233 8 C HA 0.378 4.675 4.460 -0.271 0.000 0.299 8 C C -1.913 173.046 174.990 -0.051 0.000 1.060 8 C CA -1.723 57.203 59.018 -0.154 0.000 1.382 8 C CB 1.738 29.402 27.740 -0.127 0.000 1.828 8 C HN -0.104 8.016 8.230 -0.109 0.045 0.530 9 P HA 0.209 4.631 4.420 0.004 0.000 0.318 9 P C -0.917 176.417 177.300 0.057 0.000 1.309 9 P CA -0.529 62.591 63.100 0.032 0.000 0.736 9 P CB 0.907 32.643 31.700 0.060 0.000 1.440 10 K N -3.541 116.888 120.400 0.049 0.000 2.358 10 K HA 0.006 4.355 4.320 0.048 0.000 0.197 10 K C 0.607 177.241 176.600 0.057 0.000 1.025 10 K CA 0.852 57.166 56.287 0.046 0.000 1.104 10 K CB -0.313 32.202 32.500 0.024 0.000 0.855 10 K HN 0.281 8.554 8.250 0.038 0.000 0.531 11 R N -2.358 118.190 120.500 0.079 0.000 2.191 11 R HA -0.051 4.311 4.340 0.038 0.000 0.196 11 R C 1.928 178.278 176.300 0.083 0.000 0.991 11 R CA 1.872 58.009 56.100 0.062 0.000 1.075 11 R CB 0.106 30.432 30.300 0.043 0.000 1.040 11 R HN -0.134 8.134 8.270 0.099 0.062 0.526 12 F N 1.129 121.079 119.950 -0.001 0.000 2.146 12 F HA -0.247 4.282 4.527 0.005 0.000 0.298 12 F C 1.142 176.947 175.800 0.009 0.000 1.096 12 F CA 2.663 60.666 58.000 0.004 0.000 1.275 12 F CB 0.186 39.188 39.000 0.003 0.000 1.008 12 F HN -0.311 8.160 8.300 0.285 0.000 0.480 13 M N -3.880 115.896 119.600 0.293 0.000 2.331 13 M HA -0.495 4.124 4.480 0.231 0.000 0.260 13 M C 1.435 177.808 176.300 0.122 0.000 1.072 13 M CA 3.194 58.607 55.300 0.188 0.000 1.065 13 M CB -0.813 31.852 32.600 0.108 0.000 1.392 13 M HN -0.449 7.990 8.290 0.248 0.000 0.427 14 R N -1.295 119.252 120.500 0.079 0.000 2.062 14 R HA -0.120 4.244 4.340 0.041 0.000 0.229 14 R C 2.736 179.042 176.300 0.010 0.000 1.128 14 R CA 1.563 57.683 56.100 0.032 0.000 0.960 14 R CB -1.145 29.158 30.300 0.005 0.000 0.855 14 R HN -0.465 7.693 8.270 0.082 0.161 0.432 15 S N -2.450 113.222 115.700 -0.048 0.000 2.650 15 S HA -0.035 4.398 4.470 -0.062 0.000 0.219 15 S C 0.076 174.661 174.600 -0.026 0.000 0.960 15 S CA 1.439 59.579 58.200 -0.099 0.000 0.925 15 S CB -0.073 62.974 63.200 -0.254 0.000 0.775 15 S HN -0.240 7.944 8.310 -0.082 0.077 0.525 16 D N -0.226 120.229 120.400 0.091 0.000 2.454 16 D HA 0.131 4.878 4.640 0.178 0.000 0.219 16 D C -0.298 176.090 176.300 0.147 0.000 1.081 16 D CA 1.143 55.252 54.000 0.182 0.000 0.867 16 D CB 1.245 42.230 40.800 0.307 0.000 1.054 16 D HN -0.496 7.787 8.370 0.099 0.147 0.500 17 A N -1.013 121.878 122.820 0.119 0.000 2.412 17 A HA 0.069 4.472 4.320 0.138 0.000 0.253 17 A C -1.351 176.338 177.584 0.175 0.000 1.334 17 A CA 0.930 53.044 52.037 0.128 0.000 0.929 17 A CB -0.825 18.227 19.000 0.088 0.000 0.983 17 A HN -0.477 7.621 8.150 0.097 0.110 0.508 18 L N -7.728 113.582 121.223 0.145 0.000 3.474 18 L HA 0.168 4.582 4.340 0.123 0.000 0.376 18 L C -1.704 175.135 176.870 -0.052 0.000 1.298 18 L CA 0.011 54.887 54.840 0.061 0.000 1.019 18 L CB -1.227 40.854 42.059 0.037 0.000 1.289 18 L HN -0.659 7.525 8.230 0.119 0.117 0.578 19 S N -0.507 115.201 115.700 0.013 0.000 3.088 19 S HA 0.219 4.654 4.470 -0.060 0.000 0.249 19 S C -0.361 174.278 174.600 0.065 0.000 0.877 19 S CA 0.503 58.705 58.200 0.003 0.000 1.184 19 S CB 1.455 64.669 63.200 0.023 0.000 1.170 19 S HN -0.608 7.767 8.310 0.108 0.000 0.603 20 K N -2.001 118.473 120.400 0.124 0.000 2.619 20 K HA 0.352 4.861 4.320 0.149 -0.099 0.201 20 K C -1.523 175.239 176.600 0.270 0.000 1.090 20 K CA -0.551 55.846 56.287 0.183 0.000 1.063 20 K CB -0.207 32.399 32.500 0.178 0.000 0.810 20 K HN -0.313 8.034 8.250 0.161 0.000 0.506 21 H N -5.466 113.656 119.070 0.087 0.000 1.975 21 H HA 0.087 4.726 4.556 0.139 0.000 0.133 21 H C 0.381 175.740 175.328 0.051 0.000 0.926 21 H CA 1.257 57.358 56.048 0.090 0.000 0.597 21 H CB 0.614 30.420 29.762 0.073 0.000 0.530 21 H HN -0.409 7.829 8.280 -0.069 0.000 0.320 22 I N -4.093 116.012 120.570 -0.775 0.000 2.830 22 I HA -0.014 3.967 4.170 -0.315 0.000 0.263 22 I C 0.440 176.427 176.117 -0.216 0.000 1.230 22 I CA 1.705 62.719 61.300 -0.477 0.000 1.480 22 I CB -0.568 37.110 38.000 -0.538 0.000 1.095 22 I HN -0.231 7.210 8.210 -1.282 0.000 0.455 23 K N -1.052 119.252 120.400 -0.161 0.000 2.487 23 K HA 0.004 4.267 4.320 -0.094 0.000 0.192 23 K C -0.278 176.264 176.600 -0.098 0.000 1.027 23 K CA 0.060 56.293 56.287 -0.090 0.000 1.054 23 K CB -0.638 31.839 32.500 -0.039 0.000 0.824 23 K HN -0.114 8.002 8.250 -0.165 0.034 0.510 24 T N -2.407 112.074 114.554 -0.121 0.000 2.622 24 T HA -0.006 4.183 4.350 -0.268 0.000 0.225 24 T C -2.458 172.129 174.700 -0.188 0.000 1.092 24 T CA -0.219 61.734 62.100 -0.245 0.000 1.242 24 T CB 0.833 69.457 68.868 -0.407 0.000 1.927 24 T HN -0.495 7.481 8.240 -0.104 0.201 0.428 25 A N 0.365 123.057 122.820 -0.214 0.000 1.884 25 A HA 0.049 4.424 4.320 0.092 0.000 0.236 25 A C -2.114 175.552 177.584 0.138 0.000 2.280 25 A CA 0.098 52.127 52.037 -0.014 0.000 2.025 25 A CB -1.003 17.963 19.000 -0.056 0.000 0.560 25 A HN -0.060 7.820 8.150 -0.449 0.000 0.945 26 F N -1.377 118.598 119.950 0.042 0.000 4.027 26 F HA 0.203 4.748 4.527 0.030 0.000 0.316 26 F C -2.555 173.266 175.800 0.035 0.000 0.943 26 F CA -1.926 56.093 58.000 0.032 0.000 0.790 26 F CB 0.318 39.332 39.000 0.024 0.000 1.770 26 F HN -0.421 8.255 8.300 0.627 0.000 0.458 27 I N -2.641 117.783 120.570 -0.243 0.000 2.623 27 I HA 0.390 4.401 4.170 -0.265 0.000 0.275 27 I C -1.947 173.745 176.117 -0.708 0.000 1.108 27 I CA -0.257 60.817 61.300 -0.376 0.000 1.120 27 I CB 0.548 38.467 38.000 -0.135 0.000 1.249 27 I HN -0.017 8.056 8.210 -0.230 0.000 0.500 28 V N 6.701 125.973 119.914 -1.070 0.000 3.887 28 V HA 0.038 3.898 4.120 -0.433 0.000 0.171 28 V C -0.794 175.062 176.094 -0.397 0.000 1.450 28 V CA 1.278 63.117 62.300 -0.769 0.000 1.106 28 V CB 1.433 32.701 31.823 -0.924 0.000 1.124 28 V HN 0.289 7.829 8.190 -1.085 0.000 0.576 29 V N -1.253 118.479 119.914 -0.304 0.000 3.330 29 V HA 0.321 4.607 4.120 0.039 -0.142 0.309 29 V C 0.489 176.731 176.094 0.247 0.000 1.481 29 V CA -1.108 61.267 62.300 0.125 0.000 1.068 29 V CB 0.946 32.940 31.823 0.286 0.000 0.935 29 V HN -0.411 7.300 8.190 -0.799 0.000 0.453 30 A N 1.143 124.136 122.820 0.289 0.000 1.838 30 A HA -0.104 4.402 4.320 0.311 0.000 0.215 30 A C 1.487 179.169 177.584 0.163 0.000 1.273 30 A CA 2.743 54.964 52.037 0.307 0.000 0.602 30 A CB -0.046 19.203 19.000 0.415 0.000 0.934 30 A HN -0.458 7.725 8.150 0.055 0.000 0.461 31 L N -3.898 117.387 121.223 0.104 0.000 1.990 31 L HA -0.187 4.270 4.340 0.096 -0.059 0.213 31 L C 0.850 177.753 176.870 0.055 0.000 1.072 31 L CA 2.280 57.161 54.840 0.070 0.000 0.755 31 L CB -0.508 41.567 42.059 0.027 0.000 0.889 31 L HN 0.053 8.330 8.230 0.078 0.000 0.432 32 G N 0.000 108.816 108.800 0.027 0.000 0.000 32 G HA2 0.000 nan 3.960 nan 0.000 0.000 32 G HA3 0.000 3.971 3.960 0.018 0.000 0.000 32 G CA 0.000 45.114 45.100 0.023 0.000 0.000 32 G HN 0.000 8.290 8.290 -0.000 0.000 0.000