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 1q69_1_B DATA FIRST_RESID 7 DATA SEQUENCE SHPEDDWLEN IDVCENCHYP IVPLDGKGT 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 7 S HA 0.000 4.383 4.470 -0.144 0.000 0.327 7 S C 0.000 174.468 174.600 -0.220 0.000 1.055 7 S CA 0.000 58.044 58.200 -0.260 0.000 1.107 7 S CB 0.000 62.898 63.200 -0.503 0.000 0.593 8 H N 0.645 119.720 119.070 0.008 0.000 4.403 8 H HA -0.026 4.535 4.556 0.008 0.000 0.255 8 H C -2.104 173.231 175.328 0.012 0.000 0.565 8 H CA -0.965 55.089 56.048 0.009 0.000 0.698 8 H CB -0.357 29.411 29.762 0.010 0.000 1.053 8 H HN 0.094 8.429 8.280 0.093 0.000 0.299 9 P HA 0.066 4.527 4.420 0.067 0.000 0.276 9 P C -0.237 177.111 177.300 0.079 0.000 1.230 9 P CA -0.154 62.995 63.100 0.082 0.000 0.776 9 P CB 0.762 32.497 31.700 0.058 0.000 0.888 10 E N 2.554 122.791 120.200 0.062 0.000 2.320 10 E HA 0.009 4.400 4.350 0.069 0.000 0.234 10 E C -1.403 175.237 176.600 0.066 0.000 1.290 10 E CA -0.659 55.778 56.400 0.061 0.000 1.545 10 E CB -0.421 29.307 29.700 0.047 0.000 1.379 10 E HN 0.248 8.640 8.360 0.053 0.000 0.437 11 D N 0.197 120.636 120.400 0.065 0.000 2.473 11 D HA 0.130 4.821 4.640 0.084 0.000 0.226 11 D C -1.464 174.880 176.300 0.074 0.000 1.089 11 D CA 0.343 54.385 54.000 0.071 0.000 0.883 11 D CB 0.395 41.227 40.800 0.053 0.000 1.029 11 D HN -0.817 7.484 8.370 0.061 0.106 0.517 12 D N 4.043 124.510 120.400 0.112 0.000 3.256 12 D HA 0.170 4.836 4.640 0.044 0.000 0.332 12 D C -1.947 174.462 176.300 0.182 0.000 1.327 12 D CA -0.268 53.789 54.000 0.095 0.000 0.735 12 D CB 0.718 41.564 40.800 0.078 0.000 1.280 12 D HN 0.155 8.612 8.370 0.146 0.000 0.572 13 W N -1.452 119.848 121.300 -0.000 0.000 2.945 13 W HA 0.010 4.668 4.660 -0.004 0.000 0.282 13 W C -1.096 175.423 176.519 -0.001 0.000 1.112 13 W CA -0.281 57.063 57.345 -0.002 0.000 1.121 13 W CB 1.478 30.936 29.460 -0.003 0.000 0.772 13 W HN -0.288 8.004 8.180 0.186 0.000 0.279 14 L N 5.821 127.193 121.223 0.249 0.000 4.191 14 L HA -0.398 3.998 4.340 0.093 0.000 0.480 14 L C -0.788 176.209 176.870 0.211 0.000 1.095 14 L CA 1.459 56.431 54.840 0.221 0.000 0.747 14 L CB -2.098 40.151 42.059 0.316 0.000 1.700 14 L HN 0.303 8.523 8.230 -0.018 0.000 0.835 15 E N -6.059 114.238 120.200 0.162 0.000 2.437 15 E HA -0.321 4.178 4.350 0.085 -0.098 0.271 15 E C -1.341 175.329 176.600 0.116 0.000 1.142 15 E CA -0.086 56.381 56.400 0.112 0.000 0.829 15 E CB -1.839 27.913 29.700 0.085 0.000 1.208 15 E HN -0.194 8.239 8.360 0.150 0.017 0.434 16 N N -5.977 112.803 118.700 0.134 0.000 2.716 16 N HA -0.444 4.516 4.740 0.141 -0.136 0.250 16 N C -1.174 174.393 175.510 0.096 0.000 1.033 16 N CA 1.199 54.319 53.050 0.117 0.000 0.727 16 N CB -1.525 37.003 38.487 0.069 0.000 0.950 16 N HN -0.143 8.330 8.380 0.137 -0.010 0.541 17 I N -2.666 117.993 120.570 0.148 0.000 2.834 17 I HA -0.189 3.930 4.170 -0.084 0.000 0.305 17 I C -0.815 175.157 176.117 -0.241 0.000 1.008 17 I CA 0.173 61.434 61.300 -0.066 0.000 1.273 17 I CB 1.281 39.180 38.000 -0.169 0.000 1.432 17 I HN -0.136 8.116 8.210 0.303 0.139 0.557 18 D N 2.580 122.742 120.400 -0.397 0.000 2.575 18 D HA 0.280 4.714 4.640 -0.344 0.000 0.236 18 D C -1.464 174.537 176.300 -0.497 0.000 1.075 18 D CA -1.099 52.677 54.000 -0.372 0.000 0.860 18 D CB 3.565 44.266 40.800 -0.165 0.000 1.475 18 D HN -0.057 8.098 8.370 -0.358 0.000 0.474 19 V N 0.901 120.582 119.914 -0.388 0.000 2.407 19 V HA 0.071 3.964 4.120 -0.378 0.000 0.278 19 V C -0.846 175.155 176.094 -0.156 0.000 1.037 19 V CA -0.571 61.551 62.300 -0.296 0.000 0.900 19 V CB 0.818 32.530 31.823 -0.186 0.000 0.983 19 V HN 0.164 8.193 8.190 -0.268 0.000 0.459 20 C N 9.273 128.494 119.300 -0.132 0.000 2.459 20 C HA 0.022 4.434 4.460 -0.079 0.000 0.358 20 C C 1.170 176.121 174.990 -0.066 0.000 1.162 20 C CA -0.907 58.059 59.018 -0.088 0.000 1.559 20 C CB -1.476 26.217 27.740 -0.079 0.000 2.132 20 C HN 0.424 8.566 8.230 -0.147 0.000 0.536 21 E N 8.435 128.617 120.200 -0.029 0.000 2.267 21 E HA -0.387 4.032 4.350 0.115 0.000 0.197 21 E C 0.287 176.875 176.600 -0.019 0.000 0.998 21 E CA 2.243 58.660 56.400 0.029 0.000 0.830 21 E CB -0.556 29.163 29.700 0.030 0.000 0.751 21 E HN 0.316 8.656 8.360 -0.035 0.000 0.491 22 N N -0.827 117.836 118.700 -0.063 0.000 2.104 22 N HA -0.199 4.500 4.740 -0.070 0.000 0.190 22 N C 0.977 176.390 175.510 -0.162 0.000 1.024 22 N CA 2.440 55.437 53.050 -0.089 0.000 0.853 22 N CB 0.503 38.945 38.487 -0.076 0.000 1.008 22 N HN -0.195 8.098 8.380 -0.058 0.052 0.424 23 C N -6.517 112.621 119.300 -0.269 0.000 3.642 23 C HA 0.279 4.460 4.460 -0.465 0.000 0.305 23 C C -0.546 173.981 174.990 -0.772 0.000 1.492 23 C CA -1.536 57.116 59.018 -0.609 0.000 1.809 23 C CB 0.396 27.650 27.740 -0.811 0.000 2.639 23 C HN -0.511 7.582 8.230 -0.217 0.007 0.672 24 H N -2.180 116.629 119.070 -0.434 0.000 4.123 24 H HA -0.382 4.119 4.556 -0.098 -0.005 0.146 24 H C -1.361 173.965 175.328 -0.004 0.000 0.800 24 H CA 1.100 57.035 56.048 -0.188 0.000 1.256 24 H CB -0.422 29.278 29.762 -0.102 0.000 0.848 24 H HN 0.435 8.445 8.280 -0.135 0.189 0.462 25 Y N -1.598 118.733 120.300 0.052 0.000 2.319 25 Y HA 0.232 4.782 4.550 -0.001 0.000 0.328 25 Y C -1.473 174.372 175.900 -0.091 0.000 1.133 25 Y CA -4.041 54.053 58.100 -0.010 0.000 1.265 25 Y CB -1.119 37.343 38.460 0.004 0.000 1.218 25 Y HN -0.729 7.113 8.280 -0.543 0.112 0.508 26 P HA -0.072 4.128 4.420 -0.368 0.000 0.264 26 P C -1.015 176.176 177.300 -0.181 0.000 1.193 26 P CA 0.365 63.313 63.100 -0.252 0.000 0.763 26 P CB 0.155 31.611 31.700 -0.408 0.000 0.810 27 I N 6.512 126.950 120.570 -0.221 0.000 2.287 27 I HA 0.056 4.173 4.170 -0.088 0.000 0.290 27 I C -0.963 175.057 176.117 -0.162 0.000 1.069 27 I CA -0.251 60.964 61.300 -0.142 0.000 1.237 27 I CB 0.259 38.194 38.000 -0.108 0.000 1.418 27 I HN 0.085 8.117 8.210 -0.295 0.000 0.481 28 V N 7.453 127.297 119.914 -0.118 0.000 2.834 28 V HA 0.331 4.384 4.120 -0.111 0.000 0.313 28 V C -2.081 173.982 176.094 -0.052 0.000 1.060 28 V CA -2.833 59.412 62.300 -0.092 0.000 0.989 28 V CB 0.125 31.910 31.823 -0.065 0.000 1.041 28 V HN -0.056 8.080 8.190 -0.090 0.000 0.459 29 P HA 0.210 4.616 4.420 -0.024 0.000 0.287 29 P C -1.757 175.536 177.300 -0.013 0.000 1.270 29 P CA -0.983 62.103 63.100 -0.023 0.000 0.844 29 P CB 0.770 32.459 31.700 -0.018 0.000 1.068 30 L N 1.317 122.534 121.223 -0.009 0.000 2.628 30 L HA -0.063 4.274 4.340 -0.005 0.000 0.274 30 L C -0.495 176.374 176.870 -0.001 0.000 1.209 30 L CA 0.398 55.235 54.840 -0.005 0.000 0.930 30 L CB 0.303 42.360 42.059 -0.004 0.000 1.183 30 L HN 0.027 8.250 8.230 -0.011 0.000 0.492 31 D N 6.606 127.007 120.400 0.001 0.000 2.454 31 D HA 0.130 4.773 4.640 0.005 0.000 0.225 31 D C -0.458 175.845 176.300 0.005 0.000 1.081 31 D CA 0.334 54.337 54.000 0.005 0.000 0.864 31 D CB 0.126 40.931 40.800 0.008 0.000 1.040 31 D HN 0.192 8.562 8.370 0.001 0.000 0.517 32 G N 1.997 110.799 108.800 0.004 0.000 4.424 32 G HA2 -0.001 3.961 3.960 0.004 0.000 0.287 32 G HA3 -0.001 3.960 3.960 0.003 0.000 0.287 32 G C -0.824 174.078 174.900 0.005 0.000 1.023 32 G CA 0.161 45.263 45.100 0.004 0.000 0.790 32 G HN 0.187 8.479 8.290 0.004 0.000 0.468 33 K N -2.556 117.847 120.400 0.006 0.000 2.512 33 K HA 0.870 5.193 4.320 0.005 0.000 0.263 33 K C 0.050 176.654 176.600 0.008 0.000 0.966 33 K CA -0.506 55.785 56.287 0.006 0.000 0.851 33 K CB 3.062 35.566 32.500 0.006 0.000 1.395 33 K HN -0.045 8.209 8.250 0.007 0.000 0.440 34 G N -0.268 108.536 108.800 0.007 0.000 2.705 34 G HA2 -0.229 3.736 3.960 0.008 0.000 0.193 34 G HA3 -0.229 3.736 3.960 0.009 0.000 0.193 34 G C -0.099 174.805 174.900 0.007 0.000 1.015 34 G CA 0.285 45.390 45.100 0.008 0.000 0.743 34 G HN 0.812 9.106 8.290 0.006 0.000 0.476 35 T N 0.000 114.558 114.554 0.006 0.000 0.000 35 T HA 0.000 4.353 4.350 0.005 0.000 0.000 35 T CA 0.000 62.103 62.100 0.005 0.000 0.000 35 T CB 0.000 68.871 68.868 0.005 0.000 0.000 35 T HN 0.000 8.244 8.240 0.006 0.000 0.000