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 1jy4_8_A DATA FIRST_RESID 1 DATA SEQUENCE RGECKFTVXG RTALNTXAVQ KWHFVLXGYK CEILA 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 R HA 0.000 4.384 4.340 0.074 0.000 0.208 1 R C 0.000 176.352 176.300 0.087 0.000 0.893 1 R CA 0.000 56.139 56.100 0.065 0.000 0.921 1 R CB 0.000 30.320 30.300 0.034 0.000 0.687 2 G N 2.326 111.170 108.800 0.073 0.000 2.615 2 G HA2 -0.227 3.765 3.960 0.054 0.000 0.218 2 G HA3 -0.227 3.779 3.960 0.077 0.000 0.218 2 G C -1.250 173.689 174.900 0.066 0.000 1.339 2 G CA -0.511 44.630 45.100 0.068 0.000 0.884 2 G HN 0.294 8.622 8.290 0.063 0.000 0.559 3 E N -0.236 119.998 120.200 0.056 0.000 3.170 3 E HA 0.244 4.621 4.350 0.044 0.000 0.212 3 E C -0.955 175.668 176.600 0.039 0.000 1.143 3 E CA -0.741 55.685 56.400 0.043 0.000 1.139 3 E CB -1.186 28.531 29.700 0.030 0.000 1.346 3 E HN 0.003 8.395 8.360 0.053 0.000 0.432 4 C N -0.938 118.396 119.300 0.056 0.000 3.285 4 C HA 0.359 4.828 4.460 0.015 0.000 0.320 4 C C -1.515 173.499 174.990 0.039 0.000 1.411 4 C CA -1.931 57.112 59.018 0.042 0.000 1.429 4 C CB 2.751 30.522 27.740 0.053 0.000 1.812 4 C HN -0.259 8.017 8.230 0.077 0.000 0.454 5 K N 0.578 120.972 120.400 -0.011 0.000 2.240 5 K HA 0.157 4.455 4.320 -0.036 0.000 0.271 5 K C -1.150 175.409 176.600 -0.068 0.000 1.018 5 K CA -0.362 55.898 56.287 -0.044 0.000 0.874 5 K CB 0.927 33.384 32.500 -0.072 0.000 1.098 5 K HN -0.073 8.156 8.250 -0.036 0.000 0.458 6 F N 7.617 127.454 119.950 -0.189 0.000 2.495 6 F HA 0.270 4.723 4.527 -0.123 0.000 0.327 6 F C -1.783 173.849 175.800 -0.280 0.000 1.103 6 F CA -0.652 57.233 58.000 -0.193 0.000 0.949 6 F CB 3.687 42.582 39.000 -0.175 0.000 1.142 6 F HN 0.508 8.806 8.300 -0.004 0.000 0.457 7 T N 7.102 121.628 114.554 -0.047 0.000 2.864 7 T HA 0.258 4.516 4.350 -0.153 0.000 0.299 7 T C -1.322 173.394 174.700 0.026 0.000 1.011 7 T CA -0.208 61.846 62.100 -0.078 0.000 0.975 7 T CB 0.749 69.546 68.868 -0.118 0.000 0.962 7 T HN 0.169 8.300 8.240 -0.182 0.000 0.448 11 R N 1.486 121.845 120.500 -0.235 0.000 2.320 11 R HA 0.725 4.936 4.340 -0.367 -0.091 0.319 11 R C -1.053 174.985 176.300 -0.437 0.000 0.969 11 R CA -1.634 54.184 56.100 -0.469 0.000 0.857 11 R CB 0.127 29.700 30.300 -1.212 0.000 1.160 11 R HN -0.495 7.666 8.270 -0.181 0.000 0.491 12 T N 7.780 122.137 114.554 -0.329 0.000 2.817 12 T HA 0.338 4.611 4.350 -0.355 -0.136 0.293 12 T C -1.196 173.255 174.700 -0.415 0.000 0.964 12 T CA 0.649 62.557 62.100 -0.320 0.000 1.085 12 T CB 0.765 69.523 68.868 -0.183 0.000 0.921 12 T HN 0.005 8.091 8.240 -0.256 0.000 0.502 13 A N 7.208 129.642 122.820 -0.642 0.000 2.374 13 A HA 1.031 5.202 4.320 -0.466 -0.130 0.305 13 A C -2.500 174.822 177.584 -0.436 0.000 1.053 13 A CA -1.447 50.119 52.037 -0.786 0.000 0.726 13 A CB 3.204 20.855 19.000 -2.248 0.000 1.229 13 A HN 0.706 8.491 8.150 -0.607 0.000 0.431 14 L N -1.654 119.432 121.223 -0.228 0.000 2.230 14 L HA 0.748 5.033 4.340 -0.092 0.000 0.255 14 L C -1.776 175.074 176.870 -0.032 0.000 1.039 14 L CA -1.835 52.945 54.840 -0.100 0.000 0.846 14 L CB 3.359 45.379 42.059 -0.065 0.000 1.419 14 L HN 0.160 8.283 8.230 -0.178 0.000 0.435 15 N N -1.663 117.038 118.700 0.002 0.000 2.444 15 N HA 0.380 5.148 4.740 0.047 0.000 0.262 15 N C -0.524 174.999 175.510 0.022 0.000 0.974 15 N CA -0.501 52.567 53.050 0.030 0.000 0.933 15 N CB 1.331 39.842 38.487 0.041 0.000 1.137 15 N HN 0.214 8.593 8.380 -0.001 0.000 0.498 19 V N -2.725 117.212 119.914 0.039 0.000 2.864 19 V HA 0.517 4.667 4.120 0.050 0.000 0.314 19 V C -2.056 174.082 176.094 0.074 0.000 1.073 19 V CA -2.072 60.258 62.300 0.051 0.000 0.956 19 V CB 2.805 34.653 31.823 0.042 0.000 1.023 19 V HN -0.442 7.770 8.190 0.036 0.000 0.435 20 Q N 2.106 121.969 119.800 0.106 0.000 2.243 20 Q HA 0.154 4.581 4.340 0.146 0.000 0.252 20 Q C -1.083 175.037 176.000 0.200 0.000 0.909 20 Q CA 0.037 55.944 55.803 0.175 0.000 0.922 20 Q CB 2.014 30.901 28.738 0.249 0.000 1.215 20 Q HN -0.066 8.148 8.270 0.096 0.113 0.427 21 K N 3.455 123.969 120.400 0.190 0.000 2.535 21 K HA 0.403 4.837 4.320 0.190 0.000 0.253 21 K C -2.023 174.681 176.600 0.173 0.000 0.953 21 K CA -1.180 55.203 56.287 0.160 0.000 0.863 21 K CB 2.558 35.093 32.500 0.058 0.000 1.111 21 K HN 0.218 8.550 8.250 0.137 0.000 0.431 22 W N 5.244 126.609 121.300 0.108 0.000 2.529 22 W HA 0.150 4.869 4.660 0.099 0.000 0.321 22 W C -1.762 174.915 176.519 0.265 0.000 1.047 22 W CA -0.691 56.756 57.345 0.170 0.000 1.216 22 W CB 2.898 32.526 29.460 0.280 0.000 1.357 22 W HN 0.032 8.486 8.180 0.456 0.000 0.489 23 H N 4.089 123.264 119.070 0.175 0.000 2.646 23 H HA 0.266 4.999 4.556 0.296 0.000 0.328 23 H C -2.153 173.224 175.328 0.082 0.000 0.998 23 H CA -1.577 54.573 56.048 0.170 0.000 1.225 23 H CB 3.474 33.267 29.762 0.053 0.000 1.457 23 H HN 0.431 8.768 8.280 0.096 0.000 0.505 24 F N 5.319 125.426 119.950 0.262 0.000 2.402 24 F HA 0.106 4.698 4.527 0.108 0.000 0.355 24 F C -1.590 174.218 175.800 0.013 0.000 1.123 24 F CA -0.924 57.154 58.000 0.130 0.000 1.021 24 F CB 1.532 40.640 39.000 0.180 0.000 1.160 24 F HN -0.180 8.611 8.300 0.819 0.000 0.451 25 V N 5.551 125.486 119.914 0.035 0.000 2.409 25 V HA 0.282 4.434 4.120 0.054 0.000 0.290 25 V C -1.703 174.419 176.094 0.047 0.000 1.017 25 V CA -0.398 61.898 62.300 -0.008 0.000 0.841 25 V CB 0.597 32.318 31.823 -0.170 0.000 1.003 25 V HN -0.052 8.120 8.190 -0.030 0.000 0.426 29 Y N 3.678 124.000 120.300 0.038 0.000 2.404 29 Y HA 0.183 4.758 4.550 0.043 0.000 0.344 29 Y C -1.544 174.399 175.900 0.072 0.000 0.970 29 Y CA -2.417 55.712 58.100 0.048 0.000 1.180 29 Y CB 0.018 38.505 38.460 0.046 0.000 1.138 29 Y HN -0.473 8.030 8.280 0.372 0.000 0.510 30 K N 4.149 124.642 120.400 0.155 0.000 2.450 30 K HA 0.807 5.480 4.320 0.204 -0.231 0.257 30 K C -0.974 175.720 176.600 0.156 0.000 0.953 30 K CA -1.561 54.829 56.287 0.172 0.000 0.844 30 K CB 1.386 33.983 32.500 0.162 0.000 1.103 30 K HN 0.124 8.419 8.250 0.075 0.000 0.429 31 C N 7.052 126.482 119.300 0.217 0.000 2.242 31 C HA 0.232 4.733 4.460 0.068 0.000 0.317 31 C C -0.805 174.346 174.990 0.268 0.000 1.087 31 C CA -1.417 57.680 59.018 0.132 0.000 1.535 31 C CB -1.108 26.605 27.740 -0.046 0.000 1.893 31 C HN 0.623 9.041 8.230 0.315 0.000 0.426 32 E N 5.546 125.881 120.200 0.224 0.000 2.227 32 E HA 0.290 4.866 4.350 0.376 0.000 0.282 32 E C -1.113 175.562 176.600 0.125 0.000 1.015 32 E CA -0.918 55.611 56.400 0.215 0.000 0.823 32 E CB 0.787 30.522 29.700 0.057 0.000 1.081 32 E HN 0.272 8.724 8.360 0.152 0.000 0.396 33 I N -1.160 119.511 120.570 0.168 0.000 2.608 33 I HA 0.492 4.700 4.170 0.062 0.000 0.295 33 I C -1.848 174.338 176.117 0.115 0.000 1.049 33 I CA -1.039 60.330 61.300 0.115 0.000 1.063 33 I CB 2.852 40.916 38.000 0.108 0.000 1.248 33 I HN 0.153 8.519 8.210 0.260 0.000 0.424 34 L N 6.406 127.669 121.223 0.067 0.000 2.435 34 L HA 0.375 4.762 4.340 0.079 0.000 0.253 34 L C -0.902 176.001 176.870 0.056 0.000 1.087 34 L CA -0.592 54.283 54.840 0.059 0.000 0.950 34 L CB 0.126 42.201 42.059 0.027 0.000 1.304 34 L HN 0.315 8.571 8.230 0.044 0.000 0.453 35 A N 0.000 122.870 122.820 0.083 0.000 0.000 35 A HA 0.000 4.344 4.320 0.040 0.000 0.000 35 A CA 0.000 52.074 52.037 0.062 0.000 0.000 35 A CB 0.000 19.023 19.000 0.038 0.000 0.000 35 A HN 0.000 8.227 8.150 0.128 0.000 0.000