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 2wrw_1_B DATA FIRST_RESID 2 DATA SEQUENCE VNQHLCGSHL VEALYLVCGE RGFF 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.104 176.094 0.017 0.000 1.182 2 V CA 0.000 62.301 62.300 0.002 0.000 1.235 2 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 3 N N 2.783 121.497 118.700 0.023 0.000 2.422 3 N HA 0.321 5.062 4.740 0.000 0.000 0.264 3 N C 0.584 176.112 175.510 0.029 0.000 1.063 3 N CA -0.405 52.685 53.050 0.066 0.000 0.959 3 N CB 1.236 39.769 38.487 0.078 0.000 1.087 3 N HN 0.790 nan 8.380 nan 0.000 0.483 4 Q N 1.331 121.124 119.800 -0.010 0.000 2.319 4 Q HA 0.072 4.413 4.340 0.000 0.000 0.202 4 Q C -0.360 175.519 176.000 -0.202 0.000 0.896 4 Q CA 0.042 55.774 55.803 -0.118 0.000 0.942 4 Q CB 0.409 29.048 28.738 -0.165 0.000 1.083 4 Q HN 0.621 nan 8.270 nan 0.000 0.510 5 H N 0.266 119.345 119.070 0.014 0.000 2.562 5 H HA 0.223 4.781 4.556 0.003 0.000 0.352 5 H C -0.376 174.976 175.328 0.041 0.000 1.125 5 H CA 0.209 56.272 56.048 0.025 0.000 1.379 5 H CB 1.037 30.816 29.762 0.029 0.000 1.464 5 H HN 0.070 nan 8.280 nan 0.000 0.563 6 L N 3.488 124.795 121.223 0.140 0.000 2.366 6 L HA 0.265 4.605 4.340 0.000 0.000 0.266 6 L C -0.711 176.229 176.870 0.115 0.000 1.010 6 L CA -0.315 54.596 54.840 0.119 0.000 0.879 6 L CB 0.650 42.746 42.059 0.061 0.000 1.228 6 L HN 0.503 nan 8.230 nan 0.000 0.439 7 C N 1.670 121.045 119.300 0.124 0.000 2.634 7 C HA 0.895 5.355 4.460 0.000 0.000 0.313 7 C C 1.220 176.194 174.990 -0.027 0.000 1.198 7 C CA 0.023 59.074 59.018 0.055 0.000 1.605 7 C CB 0.972 28.741 27.740 0.049 0.000 2.196 7 C HN 1.069 nan 8.230 nan 0.000 0.486 8 G N 2.668 111.444 108.800 -0.041 0.000 2.565 8 G HA2 -0.336 3.624 3.960 0.000 0.000 0.295 8 G HA3 -0.336 3.624 3.960 0.000 0.000 0.295 8 G C 1.264 176.096 174.900 -0.114 0.000 1.165 8 G CA 1.220 46.262 45.100 -0.097 0.000 0.977 8 G HN 1.578 nan 8.290 nan 0.000 0.546 9 S N -0.169 115.387 115.700 -0.239 0.000 2.461 9 S HA 0.024 4.494 4.470 0.000 0.000 0.228 9 S C 1.767 176.324 174.600 -0.071 0.000 1.005 9 S CA 1.710 59.811 58.200 -0.165 0.000 0.942 9 S CB -0.514 62.579 63.200 -0.178 0.000 0.776 9 S HN 0.862 nan 8.310 nan 0.000 0.514 10 H N 0.241 119.310 119.070 -0.002 0.000 2.428 10 H HA 0.161 4.716 4.556 -0.001 0.000 0.296 10 H C 2.058 177.381 175.328 -0.009 0.000 1.062 10 H CA 0.863 56.908 56.048 -0.005 0.000 1.350 10 H CB -0.089 29.676 29.762 0.004 0.000 1.403 10 H HN 0.256 nan 8.280 nan 0.000 0.533 11 L N 0.722 121.992 121.223 0.079 0.000 2.005 11 L HA -0.132 4.208 4.340 0.000 0.000 0.207 11 L C 2.216 179.077 176.870 -0.015 0.000 1.072 11 L CA 1.124 55.982 54.840 0.030 0.000 0.744 11 L CB -0.571 41.507 42.059 0.031 0.000 0.895 11 L HN 0.080 nan 8.230 nan 0.000 0.433 12 V N 0.035 119.961 119.914 0.020 0.000 2.250 12 V HA -0.348 3.772 4.120 0.000 0.000 0.250 12 V C 2.663 178.792 176.094 0.058 0.000 1.060 12 V CA 2.101 64.445 62.300 0.073 0.000 1.030 12 V CB -0.791 31.115 31.823 0.138 0.000 0.643 12 V HN 0.591 nan 8.190 nan 0.000 0.445 13 E N 0.796 121.011 120.200 0.026 0.000 2.110 13 E HA -0.168 4.182 4.350 0.000 0.000 0.193 13 E C 2.055 178.668 176.600 0.021 0.000 0.988 13 E CA 1.665 58.082 56.400 0.028 0.000 0.804 13 E CB -0.553 29.160 29.700 0.020 0.000 0.745 13 E HN 0.519 nan 8.360 nan 0.000 0.458 14 A N 0.295 123.107 122.820 -0.013 0.000 1.972 14 A HA -0.109 4.211 4.320 0.000 0.000 0.219 14 A C 2.267 179.791 177.584 -0.100 0.000 1.169 14 A CA 1.398 53.413 52.037 -0.036 0.000 0.635 14 A CB -0.576 18.408 19.000 -0.028 0.000 0.810 14 A HN 0.368 nan 8.150 nan 0.000 0.446 15 L N -2.770 118.316 121.223 -0.229 0.000 2.209 15 L HA -0.061 4.279 4.340 0.000 0.000 0.207 15 L C 2.366 178.945 176.870 -0.485 0.000 1.094 15 L CA 0.781 55.317 54.840 -0.507 0.000 0.790 15 L CB -0.379 41.054 42.059 -1.044 0.000 0.932 15 L HN 0.464 nan 8.230 nan 0.000 0.447 16 Y N -0.686 119.392 120.300 -0.370 0.000 2.293 16 Y HA -0.274 4.276 4.550 0.000 0.000 0.291 16 Y C 2.286 178.191 175.900 0.008 0.000 1.137 16 Y CA 0.927 59.037 58.100 0.016 0.000 1.202 16 Y CB 0.109 38.644 38.460 0.124 0.000 0.990 16 Y HN 0.127 nan 8.280 nan 0.000 0.537 17 L N -0.188 121.097 121.223 0.103 0.000 2.007 17 L HA -0.103 4.237 4.340 0.000 0.000 0.205 17 L C 2.348 179.229 176.870 0.019 0.000 1.073 17 L CA 1.870 56.742 54.840 0.055 0.000 0.744 17 L CB -1.002 41.076 42.059 0.032 0.000 0.898 17 L HN 0.161 nan 8.230 nan 0.000 0.435 18 V N -3.346 116.558 119.914 -0.016 0.000 2.951 18 V HA -0.086 4.034 4.120 0.000 0.000 0.255 18 V C 2.025 178.111 176.094 -0.013 0.000 1.088 18 V CA 1.322 63.611 62.300 -0.018 0.000 1.109 18 V CB -0.831 30.974 31.823 -0.029 0.000 0.724 18 V HN 0.546 nan 8.190 nan 0.000 0.471 19 C N 0.846 120.134 119.300 -0.020 0.000 2.533 19 C HA 0.537 4.997 4.460 0.000 0.000 0.272 19 C C 2.178 177.186 174.990 0.030 0.000 1.371 19 C CA 0.267 59.292 59.018 0.011 0.000 1.758 19 C CB -1.213 26.549 27.740 0.035 0.000 1.972 19 C HN 0.992 nan 8.230 nan 0.000 0.522 20 G N 1.544 110.362 108.800 0.030 0.000 2.634 20 G HA2 -0.386 3.574 3.960 0.000 0.000 0.309 20 G HA3 -0.386 3.574 3.960 0.000 0.000 0.309 20 G C 0.635 175.549 174.900 0.023 0.000 1.265 20 G CA 1.049 46.167 45.100 0.030 0.000 0.998 20 G HN 0.462 nan 8.290 nan 0.000 0.551 21 E N 0.410 120.621 120.200 0.018 0.000 2.171 21 E HA -0.129 4.221 4.350 0.000 0.000 0.197 21 E C 2.737 179.341 176.600 0.006 0.000 0.997 21 E CA 1.478 57.885 56.400 0.011 0.000 0.810 21 E CB -0.140 29.566 29.700 0.010 0.000 0.738 21 E HN 0.502 nan 8.360 nan 0.000 0.467 22 R N 0.202 120.711 120.500 0.015 0.000 2.117 22 R HA -0.070 4.270 4.340 0.000 0.000 0.243 22 R C 1.278 177.589 176.300 0.018 0.000 1.143 22 R CA 0.813 56.925 56.100 0.020 0.000 0.968 22 R CB -0.726 29.594 30.300 0.032 0.000 0.863 22 R HN 0.259 nan 8.270 nan 0.000 0.444 23 G N 0.608 109.419 108.800 0.019 0.000 2.796 23 G HA2 -0.228 3.732 3.960 0.000 0.000 0.226 23 G HA3 -0.228 3.732 3.960 0.000 0.000 0.226 23 G C -0.416 174.562 174.900 0.131 0.000 1.381 23 G CA -0.080 45.013 45.100 -0.012 0.000 0.867 23 G HN 0.389 nan 8.290 nan 0.000 0.552 24 F N -2.756 117.123 119.950 -0.117 0.000 2.654 24 F HA 0.762 5.290 4.527 0.002 0.000 0.308 24 F C -0.256 175.557 175.800 0.021 0.000 1.108 24 F CA -1.780 56.203 58.000 -0.029 0.000 0.957 24 F CB 0.607 39.584 39.000 -0.040 0.000 1.309 24 F HN 0.908 nan 8.300 nan 0.000 0.446 25 F N 0.000 119.959 119.950 0.015 0.000 2.286 25 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 25 F CA 0.000 57.967 58.000 -0.055 0.000 1.383 25 F CB 0.000 39.017 39.000 0.028 0.000 1.145 25 F HN 0.000 nan 8.300 nan 0.000 0.574