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 1ihs_1_I DATA FIRST_RESID 2 DATA SEQUENCE PXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXQSHND GDFEEIPEEY LQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.301 177.300 0.002 0.000 1.155 2 P CA 0.000 63.100 63.100 0.001 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 68 S N 0.968 116.674 115.700 0.010 0.000 4.150 68 S HA -0.366 4.104 4.470 0.000 0.000 0.537 68 S C 1.099 175.709 174.600 0.017 0.000 1.375 68 S CA 4.208 62.415 58.200 0.011 0.000 3.753 68 S CB -2.781 60.425 63.200 0.010 0.000 1.831 68 S HN 1.888 nan 8.310 nan 0.000 0.455 69 H N 1.197 120.279 119.070 0.021 0.000 2.982 69 H HA 0.650 5.206 4.556 0.000 0.000 0.261 69 H C 0.158 175.511 175.328 0.041 0.000 1.603 69 H CA 1.131 57.195 56.048 0.026 0.000 1.398 69 H CB -1.286 28.489 29.762 0.022 0.000 1.693 69 H HN 1.552 nan 8.280 nan 0.000 0.535 70 N N 1.272 119.998 118.700 0.044 0.000 2.469 70 N HA 0.489 5.230 4.740 0.000 0.000 0.253 70 N C 0.763 176.320 175.510 0.079 0.000 0.970 70 N CA 0.202 53.294 53.050 0.071 0.000 0.940 70 N CB 0.377 38.892 38.487 0.045 0.000 1.128 70 N HN 0.918 nan 8.380 nan 0.000 0.503 71 D N -0.180 120.286 120.400 0.110 0.000 2.188 71 D HA 0.494 5.134 4.640 0.000 0.000 0.239 71 D C 1.315 177.697 176.300 0.138 0.000 1.059 71 D CA 1.319 55.377 54.000 0.098 0.000 0.931 71 D CB -0.290 40.553 40.800 0.071 0.000 1.011 71 D HN 1.685 nan 8.370 nan 0.000 0.424 72 G N 0.264 109.197 108.800 0.222 0.000 2.507 72 G HA2 0.106 4.066 3.960 0.000 0.000 0.225 72 G HA3 0.106 4.066 3.960 0.000 0.000 0.225 72 G C -0.138 174.905 174.900 0.239 0.000 1.078 72 G CA 0.812 46.086 45.100 0.290 0.000 0.939 72 G HN 0.595 nan 8.290 nan 0.000 0.538 73 D N 0.377 120.843 120.400 0.111 0.000 2.519 73 D HA 0.230 4.870 4.640 0.000 0.000 0.238 73 D C 0.004 176.189 176.300 -0.191 0.000 1.192 73 D CA -0.383 53.575 54.000 -0.070 0.000 0.835 73 D CB -0.212 40.498 40.800 -0.150 0.000 0.975 73 D HN 0.197 nan 8.370 nan 0.000 0.490 74 F N 1.203 121.155 119.950 0.003 0.000 2.399 74 F HA 0.263 4.791 4.527 0.000 0.000 0.334 74 F C 1.243 177.047 175.800 0.006 0.000 1.097 74 F CA -0.925 57.077 58.000 0.003 0.000 1.076 74 F CB 1.068 40.069 39.000 0.002 0.000 1.162 74 F HN -0.213 nan 8.300 nan 0.000 0.495 75 E N 0.941 121.220 120.200 0.133 0.000 2.398 75 E HA 0.303 4.653 4.350 0.000 0.000 0.263 75 E C 0.086 176.756 176.600 0.117 0.000 1.046 75 E CA -0.204 56.252 56.400 0.093 0.000 0.908 75 E CB 0.475 30.213 29.700 0.064 0.000 0.963 75 E HN 0.692 nan 8.360 nan 0.000 0.431 76 E N 3.296 123.547 120.200 0.085 0.000 2.376 76 E HA 0.186 4.536 4.350 0.000 0.000 0.266 76 E C 0.232 176.880 176.600 0.081 0.000 1.009 76 E CA -0.182 56.265 56.400 0.078 0.000 0.902 76 E CB -0.193 29.543 29.700 0.059 0.000 0.972 76 E HN 0.486 nan 8.360 nan 0.000 0.439 77 I N -0.636 119.987 120.570 0.088 0.000 2.823 77 I HA 0.530 4.700 4.170 0.000 0.000 0.290 77 I C -2.103 174.095 176.117 0.135 0.000 1.091 77 I CA -2.253 59.115 61.300 0.113 0.000 1.365 77 I CB 0.681 38.742 38.000 0.103 0.000 1.427 77 I HN 0.223 nan 8.210 nan 0.000 0.583 78 P HA 0.073 nan 4.420 nan 0.000 0.261 78 P C 0.826 178.167 177.300 0.068 0.000 1.183 78 P CA 0.805 63.977 63.100 0.120 0.000 0.761 78 P CB 0.614 32.395 31.700 0.135 0.000 0.785 79 E N 4.171 124.373 120.200 0.003 0.000 2.149 79 E HA -0.326 4.024 4.350 0.000 0.000 0.215 79 E C 1.497 178.054 176.600 -0.072 0.000 1.055 79 E CA 2.029 58.417 56.400 -0.021 0.000 0.870 79 E CB -1.316 28.364 29.700 -0.033 0.000 0.764 79 E HN 0.759 nan 8.360 nan 0.000 0.463 80 E N -0.518 119.563 120.200 -0.199 0.000 2.501 80 E HA -0.165 4.186 4.350 0.000 0.000 0.203 80 E C 1.125 177.547 176.600 -0.297 0.000 1.072 80 E CA 1.153 57.384 56.400 -0.282 0.000 0.885 80 E CB -0.431 29.032 29.700 -0.395 0.000 0.813 80 E HN 0.758 nan 8.360 nan 0.000 0.556 81 Y N 0.113 120.411 120.300 -0.003 0.000 2.457 81 Y HA 0.298 4.848 4.550 -0.000 0.000 0.263 81 Y C 1.759 177.654 175.900 -0.009 0.000 1.164 81 Y CA 0.039 58.135 58.100 -0.005 0.000 1.274 81 Y CB 0.390 38.846 38.460 -0.005 0.000 1.097 81 Y HN -0.029 nan 8.280 nan 0.000 0.523 82 L N -0.418 120.868 121.223 0.104 0.000 2.728 82 L HA 0.410 4.750 4.340 0.000 0.000 0.238 82 L C 0.772 177.661 176.870 0.031 0.000 1.143 82 L CA 0.341 55.217 54.840 0.060 0.000 0.937 82 L CB -0.258 41.829 42.059 0.047 0.000 1.225 82 L HN 0.151 nan 8.230 nan 0.000 0.507 83 Q N 0.000 119.814 119.800 0.023 0.000 2.315 83 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 83 Q CA 0.000 nan 55.803 nan 0.000 1.022 83 Q CB 0.000 nan 28.738 nan 0.000 1.108 83 Q HN 0.000 nan 8.270 nan 0.000 0.481