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 2jw1_1_B DATA FIRST_RESID 553 DATA SEQUENCE SETTLLEDEK SLVSYLNY 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 553 S HA 0.000 4.479 4.470 0.015 0.000 0.327 553 S C 0.000 174.593 174.600 -0.012 0.000 1.055 553 S CA 0.000 58.203 58.200 0.006 0.000 1.107 553 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 554 E N 1.235 121.411 120.200 -0.039 0.000 2.428 554 E HA 0.271 4.603 4.350 -0.030 0.000 0.259 554 E C 0.028 176.599 176.600 -0.049 0.000 0.930 554 E CA -1.444 54.927 56.400 -0.049 0.000 0.823 554 E CB 1.641 31.298 29.700 -0.073 0.000 1.403 554 E HN -0.755 7.569 8.360 -0.060 0.000 0.415 555 T N -0.957 113.570 114.554 -0.046 0.000 2.685 555 T HA -0.271 4.074 4.350 -0.008 0.000 0.268 555 T C 1.142 175.809 174.700 -0.054 0.000 1.034 555 T CA 2.859 64.940 62.100 -0.032 0.000 1.149 555 T CB 0.227 69.076 68.868 -0.032 0.000 0.860 555 T HN 0.130 8.343 8.240 -0.043 0.000 0.449 556 T N -2.731 111.731 114.554 -0.155 0.000 3.408 556 T HA 0.058 4.192 4.350 -0.360 0.000 0.273 556 T C -0.118 174.226 174.700 -0.594 0.000 0.983 556 T CA 0.575 62.456 62.100 -0.365 0.000 1.087 556 T CB 1.606 70.319 68.868 -0.259 0.000 1.170 556 T HN -0.380 7.772 8.240 -0.142 0.002 0.456 557 L N -1.068 119.958 121.223 -0.328 0.000 7.846 557 L HA -0.298 3.940 4.340 -0.170 0.000 0.055 557 L C -1.236 175.464 176.870 -0.284 0.000 1.341 557 L CA 1.749 56.433 54.840 -0.260 0.000 1.411 557 L CB -0.338 41.590 42.059 -0.218 0.000 2.937 557 L HN -0.287 7.806 8.230 -0.228 0.000 1.204 558 L N -5.157 115.941 121.223 -0.209 0.000 3.458 558 L HA -0.270 4.014 4.340 -0.093 0.000 0.458 558 L C -0.247 176.574 176.870 -0.081 0.000 1.273 558 L CA 0.803 55.560 54.840 -0.137 0.000 0.858 558 L CB -1.845 40.117 42.059 -0.161 0.000 1.910 558 L HN 0.278 8.406 8.230 -0.171 0.000 0.733 559 E N -1.740 118.420 120.200 -0.066 0.000 2.498 559 E HA 0.045 4.370 4.350 -0.041 0.000 0.203 559 E C -0.697 175.887 176.600 -0.027 0.000 1.013 559 E CA 0.292 56.665 56.400 -0.044 0.000 0.927 559 E CB 0.782 30.456 29.700 -0.044 0.000 1.012 559 E HN 0.101 8.418 8.360 -0.072 0.000 0.482 560 D N -0.775 119.611 120.400 -0.023 0.000 2.671 560 D HA 0.093 4.728 4.640 -0.008 0.000 0.232 560 D C -0.316 175.984 176.300 -0.000 0.000 1.114 560 D CA -1.051 52.944 54.000 -0.009 0.000 0.858 560 D CB 3.036 43.833 40.800 -0.006 0.000 1.544 560 D HN -0.550 7.739 8.370 -0.031 0.063 0.471 561 E N 1.684 121.888 120.200 0.006 0.000 2.051 561 E HA -0.357 4.002 4.350 0.016 0.000 0.192 561 E C 1.643 178.258 176.600 0.025 0.000 0.991 561 E CA 3.795 60.204 56.400 0.015 0.000 0.799 561 E CB 0.327 30.036 29.700 0.014 0.000 0.748 561 E HN 0.170 8.533 8.360 0.004 0.000 0.449 562 K N -1.128 119.285 120.400 0.022 0.000 2.032 562 K HA -0.270 4.070 4.320 0.033 0.000 0.209 562 K C 2.293 178.917 176.600 0.039 0.000 1.048 562 K CA 2.966 59.270 56.287 0.029 0.000 0.927 562 K CB -0.730 31.783 32.500 0.022 0.000 0.712 562 K HN 0.260 8.519 8.250 0.016 0.000 0.441 563 S N -3.116 112.601 115.700 0.028 0.000 2.481 563 S HA -0.182 4.317 4.470 0.048 0.000 0.231 563 S C 0.441 175.070 174.600 0.048 0.000 0.996 563 S CA 2.396 60.615 58.200 0.032 0.000 0.942 563 S CB -0.306 62.894 63.200 -0.000 0.000 0.768 563 S HN 0.145 8.465 8.310 0.016 0.000 0.520 564 L N 0.631 121.879 121.223 0.042 0.000 2.084 564 L HA -0.107 4.246 4.340 0.022 0.000 0.202 564 L C 1.415 178.364 176.870 0.132 0.000 1.074 564 L CA 2.545 57.419 54.840 0.057 0.000 0.757 564 L CB 0.537 42.615 42.059 0.032 0.000 0.918 564 L HN -0.653 7.404 8.230 0.033 0.192 0.444 565 V N -3.772 116.203 119.914 0.102 0.000 2.548 565 V HA -0.443 3.752 4.120 0.125 0.000 0.249 565 V C 1.576 177.748 176.094 0.130 0.000 1.055 565 V CA 4.327 66.693 62.300 0.110 0.000 1.065 565 V CB -0.350 31.515 31.823 0.070 0.000 0.681 565 V HN 0.604 8.837 8.190 0.072 0.000 0.462 566 S N 0.788 116.561 115.700 0.121 0.000 2.440 566 S HA -0.358 4.172 4.470 0.100 0.000 0.238 566 S C 0.506 175.211 174.600 0.175 0.000 1.010 566 S CA 3.972 62.246 58.200 0.123 0.000 0.972 566 S CB -0.312 62.946 63.200 0.096 0.000 0.774 566 S HN 0.316 8.578 8.310 0.100 0.108 0.501 567 Y N -1.395 118.933 120.300 0.047 0.000 2.503 567 Y HA -0.089 4.445 4.550 -0.028 0.000 0.277 567 Y C -0.022 175.933 175.900 0.091 0.000 1.102 567 Y CA 1.801 59.903 58.100 0.004 0.000 1.261 567 Y CB 0.894 39.328 38.460 -0.043 0.000 1.096 567 Y HN -0.888 7.369 8.280 0.269 0.184 0.546 568 L N 0.029 121.420 121.223 0.280 0.000 2.127 568 L HA -0.152 4.406 4.340 0.364 0.000 0.203 568 L C 1.285 178.336 176.870 0.300 0.000 1.080 568 L CA 1.353 56.380 54.840 0.312 0.000 0.768 568 L CB 0.290 42.474 42.059 0.208 0.000 0.924 568 L HN -0.309 7.968 8.230 0.272 0.116 0.444 569 N N -1.624 117.184 118.700 0.181 0.000 2.515 569 N HA -0.162 4.576 4.740 -0.003 0.000 0.191 569 N C 0.113 175.637 175.510 0.022 0.000 1.182 569 N CA 0.432 53.517 53.050 0.058 0.000 0.879 569 N CB 0.142 38.657 38.487 0.046 0.000 0.984 569 N HN 0.114 8.474 8.380 0.176 0.125 0.453 570 Y N 0.000 120.264 120.300 -0.061 0.000 0.000 570 Y HA 0.000 4.517 4.550 -0.056 0.000 0.000 570 Y CA 0.000 58.053 58.100 -0.078 0.000 0.000 570 Y CB 0.000 38.369 38.460 -0.152 0.000 0.000 570 Y HN 0.000 8.456 8.280 0.481 0.112 0.000