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 2ww7_1_B DATA FIRST_RESID 3 DATA SEQUENCE IPEAPRDXQA YVRKXXEWVL LSTFL 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 I HA 0.000 4.164 4.170 -0.010 0.000 0.288 3 I C 0.000 176.181 176.117 0.107 0.000 1.063 3 I CA 0.000 61.321 61.300 0.036 0.000 1.566 3 I CB 0.000 38.036 38.000 0.060 0.000 1.214 4 P HA 0.318 4.811 4.420 0.121 0.000 0.280 4 P C -1.183 176.320 177.300 0.339 0.000 1.272 4 P CA -0.684 62.522 63.100 0.178 0.000 0.819 4 P CB 1.268 33.046 31.700 0.130 0.000 1.122 5 E N -0.346 119.952 120.200 0.163 0.000 2.392 5 E HA -0.076 4.271 4.350 -0.005 0.000 0.259 5 E C -0.269 176.243 176.600 -0.147 0.000 1.108 5 E CA -0.184 56.221 56.400 0.009 0.000 0.916 5 E CB 0.671 30.330 29.700 -0.068 0.000 0.989 5 E HN 0.055 8.475 8.360 0.101 0.000 0.432 6 A N 2.611 124.997 122.820 -0.723 0.000 2.313 6 A HA 0.072 3.696 4.320 -1.160 0.000 0.261 6 A C -1.860 175.377 177.584 -0.578 0.000 1.090 6 A CA -1.267 50.111 52.037 -1.097 0.000 0.807 6 A CB -0.699 17.372 19.000 -1.548 0.000 1.055 6 A HN 0.175 7.850 8.150 -0.790 0.000 0.492 7 P HA -0.074 4.229 4.420 -0.195 0.000 0.267 7 P C -0.643 176.551 177.300 -0.177 0.000 1.200 7 P CA 0.126 63.051 63.100 -0.290 0.000 0.772 7 P CB 0.571 32.139 31.700 -0.221 0.000 0.855 8 R N 2.792 123.237 120.500 -0.091 0.000 4.556 8 R HA -0.035 4.265 4.340 -0.067 0.000 0.197 8 R C -0.777 175.519 176.300 -0.008 0.000 1.791 8 R CA 0.197 56.265 56.100 -0.053 0.000 1.526 8 R CB -1.557 28.716 30.300 -0.045 0.000 1.410 8 R HN 0.419 8.643 8.270 -0.078 0.000 0.826 12 A N 1.338 124.105 122.820 -0.089 0.000 2.450 12 A HA 0.236 4.563 4.320 0.012 0.000 0.255 12 A C -1.551 175.932 177.584 -0.169 0.000 1.096 12 A CA 0.150 52.155 52.037 -0.053 0.000 0.778 12 A CB 0.538 19.519 19.000 -0.032 0.000 1.031 12 A HN 0.331 8.424 8.150 -0.094 0.000 0.494 13 Y N 1.110 121.419 120.300 0.014 0.000 2.446 13 Y HA 0.550 5.367 4.550 0.174 -0.163 0.345 13 Y C 0.068 176.109 175.900 0.236 0.000 0.984 13 Y CA -1.621 56.558 58.100 0.131 0.000 1.058 13 Y CB 3.349 41.861 38.460 0.087 0.000 1.220 13 Y HN 0.001 8.400 8.280 0.199 0.000 0.455 14 V N -1.062 119.118 119.914 0.444 0.000 2.975 14 V HA 0.596 4.922 4.120 0.343 0.000 0.318 14 V C -1.863 174.481 176.094 0.417 0.000 1.077 14 V CA -3.027 59.481 62.300 0.348 0.000 1.000 14 V CB 3.227 35.096 31.823 0.076 0.000 1.066 14 V HN 0.757 9.195 8.190 0.413 0.000 0.452 15 R N 2.272 122.865 120.500 0.156 0.000 2.255 15 R HA 0.696 5.010 4.340 -0.301 -0.155 0.326 15 R C -0.897 175.344 176.300 -0.099 0.000 0.986 15 R CA -1.022 54.975 56.100 -0.171 0.000 0.847 15 R CB 0.958 31.019 30.300 -0.399 0.000 1.111 15 R HN 0.315 8.659 8.270 0.123 0.000 0.452 20 W N 1.536 122.864 121.300 0.047 0.000 2.335 20 W HA 0.372 5.289 4.660 0.140 -0.172 0.306 20 W C 0.090 176.792 176.519 0.305 0.000 1.216 20 W CA -0.363 57.050 57.345 0.112 0.000 1.237 20 W CB 1.040 30.416 29.460 -0.140 0.000 1.243 20 W HN 0.240 8.491 8.180 0.118 0.000 0.493 21 V N 3.371 123.665 119.914 0.634 0.000 2.604 21 V HA 0.302 4.671 4.120 0.416 0.000 0.305 21 V C -0.606 175.715 176.094 0.378 0.000 1.043 21 V CA -2.186 60.397 62.300 0.473 0.000 0.888 21 V CB 3.464 35.507 31.823 0.366 0.000 0.995 21 V HN 0.695 9.253 8.190 0.614 0.000 0.429 22 L N 5.287 126.550 121.223 0.066 0.000 2.499 22 L HA -0.105 3.960 4.340 -0.687 -0.137 0.273 22 L C 1.864 178.759 176.870 0.042 0.000 1.195 22 L CA 0.684 55.364 54.840 -0.267 0.000 0.882 22 L CB 0.002 41.891 42.059 -0.284 0.000 1.133 22 L HN 0.321 8.611 8.230 0.100 0.000 0.483 23 L N 6.034 127.277 121.223 0.032 0.000 2.081 23 L HA -0.319 4.235 4.340 0.357 0.000 0.212 23 L C 1.064 178.054 176.870 0.201 0.000 1.080 23 L CA 2.990 57.945 54.840 0.192 0.000 0.754 23 L CB -0.050 42.048 42.059 0.065 0.000 0.893 23 L HN 0.261 8.432 8.230 -0.097 0.000 0.433 24 S N -3.773 111.949 115.700 0.035 0.000 2.442 24 S HA -0.304 4.185 4.470 0.032 0.000 0.236 24 S C 2.009 176.598 174.600 -0.019 0.000 1.007 24 S CA 2.934 61.140 58.200 0.009 0.000 0.965 24 S CB -0.673 62.503 63.200 -0.040 0.000 0.773 24 S HN 0.384 8.659 8.310 -0.035 0.014 0.504 25 T N 1.304 115.805 114.554 -0.088 0.000 3.051 25 T HA -0.197 4.032 4.350 -0.202 0.000 0.269 25 T C 0.454 174.889 174.700 -0.442 0.000 1.127 25 T CA 2.592 64.523 62.100 -0.281 0.000 1.107 25 T CB -0.209 68.420 68.868 -0.398 0.000 0.898 25 T HN -0.354 7.822 8.240 -0.062 0.027 0.517 26 F N -0.336 119.608 119.950 -0.009 0.000 2.727 26 F HA 0.104 4.631 4.527 0.000 0.000 0.302 26 F C -0.619 175.177 175.800 -0.005 0.000 1.097 26 F CA 0.650 58.648 58.000 -0.003 0.000 1.330 26 F CB 0.627 39.628 39.000 0.003 0.000 1.084 26 F HN -0.365 7.996 8.300 0.165 0.037 0.578 27 L N 0.000 121.280 121.223 0.095 0.000 0.000 27 L HA 0.000 4.381 4.340 0.068 0.000 0.000 27 L CA 0.000 54.876 54.840 0.060 0.000 0.000 27 L CB 0.000 42.092 42.059 0.056 0.000 0.000 27 L HN 0.000 8.109 8.230 0.049 0.150 0.000