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 2k7l_1_B DATA FIRST_RESID 582 DATA SEQUENCE EDXDEDDHLI YLEEILVRV 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 582 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 582 E C 0.000 176.594 176.600 -0.010 0.000 1.382 582 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 582 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 586 E N -0.269 119.800 120.200 -0.218 0.000 2.140 586 E HA -0.189 4.130 4.350 -0.051 0.000 0.191 586 E C 1.042 177.500 176.600 -0.237 0.000 0.973 586 E CA 1.506 57.820 56.400 -0.142 0.000 0.829 586 E CB 0.260 29.981 29.700 0.035 0.000 0.781 586 E HN 0.038 8.322 8.360 -0.126 0.000 0.466 587 D N -1.691 118.602 120.400 -0.179 0.000 2.289 587 D HA -0.147 4.488 4.640 -0.009 0.000 0.207 587 D C 1.701 177.921 176.300 -0.133 0.000 0.966 587 D CA 2.561 56.507 54.000 -0.090 0.000 0.868 587 D CB -0.148 40.626 40.800 -0.042 0.000 0.943 587 D HN -0.038 8.241 8.370 -0.151 0.000 0.514 588 D N -2.086 118.155 120.400 -0.265 0.000 2.103 588 D HA -0.295 4.288 4.640 -0.094 0.000 0.190 588 D C 1.788 178.032 176.300 -0.093 0.000 0.997 588 D CA 3.240 57.126 54.000 -0.190 0.000 0.833 588 D CB -0.043 40.620 40.800 -0.230 0.000 0.961 588 D HN 0.416 8.558 8.370 -0.328 0.031 0.447 589 H N -3.920 115.159 119.070 0.016 0.000 2.502 589 H HA -0.018 4.562 4.556 0.040 0.000 0.283 589 H C 1.865 177.296 175.328 0.172 0.000 1.015 589 H CA 0.917 56.992 56.048 0.045 0.000 1.298 589 H CB -0.111 29.610 29.762 -0.069 0.000 1.411 589 H HN -0.326 7.392 8.280 -0.936 0.000 0.556 590 L N 1.246 122.688 121.223 0.364 0.000 2.127 590 L HA -0.305 4.205 4.340 0.284 0.000 0.211 590 L C 0.796 177.767 176.870 0.170 0.000 1.089 590 L CA 2.892 57.888 54.840 0.259 0.000 0.757 590 L CB -0.290 41.867 42.059 0.164 0.000 0.899 590 L HN -0.616 7.587 8.230 0.191 0.141 0.434 591 I N -5.022 115.637 120.570 0.147 0.000 2.852 591 I HA -0.313 4.051 4.170 0.072 -0.150 0.264 591 I C 1.367 177.560 176.117 0.126 0.000 1.179 591 I CA 2.477 63.839 61.300 0.103 0.000 1.480 591 I CB 0.145 38.187 38.000 0.070 0.000 1.111 591 I HN -0.767 7.505 8.210 0.138 0.021 0.441 592 Y N 1.504 121.834 120.300 0.049 0.000 2.200 592 Y HA -0.319 4.249 4.550 0.030 0.000 0.290 592 Y C 1.155 177.078 175.900 0.037 0.000 1.137 592 Y CA 2.632 60.758 58.100 0.044 0.000 1.163 592 Y CB 0.222 38.718 38.460 0.060 0.000 0.988 592 Y HN -0.851 7.528 8.280 0.342 0.106 0.518 593 L N -3.265 117.921 121.223 -0.061 0.000 2.395 593 L HA -0.100 3.836 4.340 -0.674 0.000 0.218 593 L C 1.377 178.164 176.870 -0.138 0.000 1.130 593 L CA 2.077 56.773 54.840 -0.239 0.000 0.826 593 L CB -1.291 40.820 42.059 0.086 0.000 0.941 593 L HN -0.034 8.440 8.230 0.407 0.000 0.451 594 E N -0.589 119.579 120.200 -0.053 0.000 2.153 594 E HA -0.388 3.948 4.350 -0.023 0.000 0.194 594 E C 1.289 177.849 176.600 -0.066 0.000 0.988 594 E CA 3.068 59.447 56.400 -0.034 0.000 0.811 594 E CB -0.430 29.271 29.700 0.003 0.000 0.746 594 E HN 0.064 8.261 8.360 0.002 0.164 0.466 595 E N -1.888 118.247 120.200 -0.108 0.000 2.086 595 E HA -0.170 4.205 4.350 -0.066 -0.065 0.190 595 E C 2.643 179.169 176.600 -0.125 0.000 0.975 595 E CA 2.023 58.361 56.400 -0.102 0.000 0.813 595 E CB -0.241 29.401 29.700 -0.096 0.000 0.768 595 E HN -0.711 7.542 8.360 -0.138 0.024 0.457 596 I N -2.664 117.785 120.570 -0.202 0.000 2.399 596 I HA -0.416 3.667 4.170 -0.146 0.000 0.254 596 I C 0.881 176.936 176.117 -0.103 0.000 1.146 596 I CA 2.510 63.706 61.300 -0.174 0.000 1.412 596 I CB -0.635 37.219 38.000 -0.243 0.000 1.076 596 I HN -0.760 7.272 8.210 -0.297 0.000 0.432 597 L N 0.021 121.190 121.223 -0.089 0.000 1.947 597 L HA -0.093 4.217 4.340 -0.049 0.000 0.211 597 L C 0.457 177.302 176.870 -0.042 0.000 1.098 597 L CA 2.658 57.465 54.840 -0.055 0.000 0.767 597 L CB 1.210 43.244 42.059 -0.043 0.000 0.891 597 L HN -0.626 7.499 8.230 -0.105 0.042 0.436 598 V N -10.136 109.756 119.914 -0.038 0.000 3.047 598 V HA 0.254 4.357 4.120 -0.028 0.000 0.374 598 V C -0.906 175.172 176.094 -0.027 0.000 1.399 598 V CA -0.257 62.026 62.300 -0.028 0.000 1.251 598 V CB 0.902 32.713 31.823 -0.020 0.000 1.228 598 V HN -0.465 7.701 8.190 -0.039 0.000 0.589 599 R N 1.037 121.516 120.500 -0.036 0.000 2.635 599 R HA 0.224 4.550 4.340 -0.023 0.000 0.393 599 R C -0.451 175.827 176.300 -0.037 0.000 1.070 599 R CA -0.629 55.453 56.100 -0.031 0.000 1.118 599 R CB 1.065 31.349 30.300 -0.027 0.000 1.341 599 R HN -0.124 8.023 8.270 -0.047 0.095 0.628 600 V N 0.000 119.890 119.914 -0.039 0.000 2.409 600 V HA 0.000 4.087 4.120 -0.055 0.000 0.244 600 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 600 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 600 V HN 0.000 8.168 8.190 -0.036 0.000 0.556