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 2o01_1_I DATA FIRST_RESID 1 DATA SEQUENCE MINLPSLFVP LVGLLFPAVA MASLFLHVEK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 0.509 121.081 120.570 0.003 0.000 2.892 2 I HA 0.641 4.811 4.170 0.000 0.000 0.306 2 I C -1.323 174.794 176.117 0.000 0.000 1.078 2 I CA -0.226 61.074 61.300 0.000 0.000 1.032 2 I CB 1.849 39.847 38.000 -0.003 0.000 1.229 2 I HN 0.739 nan 8.210 nan 0.000 0.435 3 N N 5.833 124.532 118.700 -0.002 0.000 4.236 3 N HA 0.033 4.773 4.740 0.000 0.000 0.315 3 N C -1.730 173.780 175.510 0.001 0.000 2.222 3 N CA 0.148 53.197 53.050 -0.002 0.000 2.756 3 N CB 0.055 38.542 38.487 0.000 0.000 0.351 3 N HN 0.706 nan 8.380 nan 0.000 0.544 4 L N 1.037 122.258 121.223 -0.004 0.000 3.098 4 L HA 0.203 4.543 4.340 0.000 0.000 0.232 4 L C -2.479 174.376 176.870 -0.025 0.000 0.938 4 L CA -0.592 54.246 54.840 -0.003 0.000 1.081 4 L CB -1.994 40.070 42.059 0.009 0.000 1.603 4 L HN 0.456 nan 8.230 nan 0.000 0.400 5 P HA 0.230 nan 4.420 nan 0.000 0.261 5 P C 1.341 178.646 177.300 0.008 0.000 1.352 5 P CA 0.747 63.815 63.100 -0.053 0.000 0.891 5 P CB 0.679 32.278 31.700 -0.169 0.000 1.383 6 S N 0.912 116.626 115.700 0.024 0.000 2.441 6 S HA -0.289 4.181 4.470 0.000 0.000 0.249 6 S C 1.738 176.408 174.600 0.117 0.000 1.097 6 S CA 1.662 59.897 58.200 0.058 0.000 1.080 6 S CB -0.878 62.347 63.200 0.042 0.000 0.914 6 S HN 0.284 nan 8.310 nan 0.000 0.464 7 L N -0.397 120.904 121.223 0.129 0.000 2.166 7 L HA -0.262 4.078 4.340 0.000 0.000 0.228 7 L C 2.030 179.057 176.870 0.261 0.000 1.101 7 L CA 2.753 57.704 54.840 0.185 0.000 0.821 7 L CB -0.603 41.589 42.059 0.221 0.000 0.908 7 L HN 0.422 nan 8.230 nan 0.000 0.447 8 F N -1.356 118.596 119.950 0.003 0.000 2.039 8 F HA -0.156 4.371 4.527 0.000 0.000 0.294 8 F C 2.382 178.181 175.800 -0.001 0.000 1.130 8 F CA 1.553 59.553 58.000 -0.000 0.000 1.189 8 F CB -1.176 37.817 39.000 -0.012 0.000 0.983 8 F HN -0.165 nan 8.300 nan 0.000 0.471 9 V N 0.938 120.971 119.914 0.198 0.000 2.324 9 V HA -0.242 3.878 4.120 0.000 0.000 0.250 9 V C -0.803 175.329 176.094 0.064 0.000 1.060 9 V CA 2.027 64.386 62.300 0.098 0.000 1.042 9 V CB -1.694 30.171 31.823 0.070 0.000 0.650 9 V HN 0.158 nan 8.190 nan 0.000 0.450 10 P HA -0.005 nan 4.420 nan 0.000 0.239 10 P C 0.913 178.241 177.300 0.048 0.000 1.184 10 P CA 0.888 64.016 63.100 0.048 0.000 0.760 10 P CB 0.196 31.923 31.700 0.045 0.000 0.884 11 L N -1.701 119.550 121.223 0.046 0.000 2.985 11 L HA 0.121 4.461 4.340 0.000 0.000 0.177 11 L C 2.100 179.020 176.870 0.082 0.000 1.387 11 L CA 0.487 55.355 54.840 0.047 0.000 0.982 11 L CB -1.188 40.849 42.059 -0.036 0.000 1.376 11 L HN -0.408 nan 8.230 nan 0.000 0.603 12 V N 0.092 119.999 119.914 -0.012 0.000 2.549 12 V HA -0.349 3.771 4.120 0.000 0.000 0.268 12 V C 1.684 177.754 176.094 -0.040 0.000 1.138 12 V CA 2.379 64.605 62.300 -0.123 0.000 1.133 12 V CB -0.507 31.251 31.823 -0.108 0.000 0.704 12 V HN 0.723 nan 8.190 nan 0.000 0.474 13 G N -3.038 105.787 108.800 0.041 0.000 2.692 13 G HA2 0.141 4.101 3.960 0.000 0.000 0.201 13 G HA3 0.141 4.101 3.960 0.000 0.000 0.201 13 G C 1.072 176.024 174.900 0.086 0.000 1.063 13 G CA 0.459 45.596 45.100 0.062 0.000 0.790 13 G HN 0.346 nan 8.290 nan 0.000 0.599 14 L N -0.045 121.226 121.223 0.080 0.000 2.349 14 L HA 0.500 4.840 4.340 0.000 0.000 0.200 14 L C 2.267 179.169 176.870 0.054 0.000 1.064 14 L CA 0.899 55.773 54.840 0.056 0.000 0.821 14 L CB -0.056 42.027 42.059 0.040 0.000 1.027 14 L HN 0.268 nan 8.230 nan 0.000 0.476 15 L N -1.962 119.301 121.223 0.067 0.000 2.347 15 L HA -0.026 4.314 4.340 0.000 0.000 0.196 15 L C 2.502 179.403 176.870 0.052 0.000 1.072 15 L CA 0.624 55.488 54.840 0.040 0.000 0.817 15 L CB -0.343 41.729 42.059 0.021 0.000 1.029 15 L HN 0.100 nan 8.230 nan 0.000 0.478 16 F N 2.596 122.526 119.950 -0.034 0.000 2.054 16 F HA -0.255 4.272 4.527 0.000 0.000 0.294 16 F C -0.908 174.880 175.800 -0.020 0.000 1.126 16 F CA 2.821 60.800 58.000 -0.035 0.000 1.226 16 F CB -1.877 37.097 39.000 -0.043 0.000 0.947 16 F HN 0.134 nan 8.300 nan 0.000 0.509 17 P HA -0.033 nan 4.420 nan 0.000 0.217 17 P C 1.607 178.871 177.300 -0.060 0.000 1.151 17 P CA 2.214 65.361 63.100 0.079 0.000 0.828 17 P CB -0.483 31.391 31.700 0.290 0.000 0.788 18 A N -0.268 122.542 122.820 -0.016 0.000 2.009 18 A HA -0.212 4.108 4.320 0.000 0.000 0.222 18 A C 2.129 179.651 177.584 -0.103 0.000 1.175 18 A CA 2.310 54.317 52.037 -0.050 0.000 0.651 18 A CB -1.778 17.205 19.000 -0.027 0.000 0.815 18 A HN 0.149 nan 8.150 nan 0.000 0.459 19 V N -1.469 118.340 119.914 -0.175 0.000 3.354 19 V HA 0.088 4.208 4.120 0.000 0.000 0.258 19 V C 2.658 178.582 176.094 -0.282 0.000 1.159 19 V CA 1.010 63.180 62.300 -0.217 0.000 1.125 19 V CB -0.662 31.021 31.823 -0.233 0.000 0.774 19 V HN 0.612 nan 8.190 nan 0.000 0.464 20 A N 0.034 122.625 122.820 -0.381 0.000 1.832 20 A HA -0.114 4.207 4.320 0.000 0.000 0.214 20 A C 2.120 179.650 177.584 -0.090 0.000 1.204 20 A CA 1.595 53.466 52.037 -0.276 0.000 0.606 20 A CB -0.516 18.338 19.000 -0.243 0.000 0.849 20 A HN 0.334 nan 8.150 nan 0.000 0.445 21 M N -0.036 119.531 119.600 -0.055 0.000 2.706 21 M HA -0.040 4.440 4.480 0.000 0.000 0.251 21 M C 1.819 178.111 176.300 -0.012 0.000 1.070 21 M CA 1.019 56.316 55.300 -0.004 0.000 1.073 21 M CB -0.885 31.704 32.600 -0.018 0.000 1.449 21 M HN 0.534 nan 8.290 nan 0.000 0.531 22 A N -1.312 121.483 122.820 -0.041 0.000 1.884 22 A HA 0.005 4.325 4.320 0.000 0.000 0.212 22 A C 2.189 179.811 177.584 0.063 0.000 1.265 22 A CA 1.192 53.213 52.037 -0.025 0.000 0.626 22 A CB -0.514 18.446 19.000 -0.067 0.000 0.943 22 A HN 0.426 nan 8.150 nan 0.000 0.466 23 S N -0.149 115.558 115.700 0.011 0.000 2.425 23 S HA 0.050 4.520 4.470 0.000 0.000 0.225 23 S C 0.665 175.294 174.600 0.049 0.000 1.024 23 S CA 0.683 58.898 58.200 0.026 0.000 0.951 23 S CB -0.249 62.935 63.200 -0.025 0.000 0.796 23 S HN 0.368 nan 8.310 nan 0.000 0.498 24 L N 1.563 122.819 121.223 0.055 0.000 2.998 24 L HA 0.383 4.723 4.340 0.000 0.000 0.234 24 L C 0.716 177.675 176.870 0.149 0.000 1.350 24 L CA 0.146 55.039 54.840 0.088 0.000 1.202 24 L CB -1.402 40.718 42.059 0.102 0.000 1.583 24 L HN 0.198 nan 8.230 nan 0.000 0.456 25 F N 0.528 120.483 119.950 0.008 0.000 2.512 25 F HA 0.274 4.801 4.527 0.000 0.000 0.296 25 F C 0.621 176.431 175.800 0.017 0.000 1.110 25 F CA -0.125 57.879 58.000 0.006 0.000 1.446 25 F CB 0.489 39.484 39.000 -0.008 0.000 1.092 25 F HN 0.152 nan 8.300 nan 0.000 0.554 26 L N -0.776 120.181 121.223 -0.444 0.000 5.330 26 L HA -0.342 3.998 4.340 0.000 0.000 0.293 26 L C 1.197 178.095 176.870 0.046 0.000 1.050 26 L CA 1.058 55.826 54.840 -0.119 0.000 1.195 26 L CB -1.679 40.388 42.059 0.012 0.000 1.928 26 L HN 0.512 nan 8.230 nan 0.000 0.808 27 H N -1.436 117.611 119.070 -0.039 0.000 1.882 27 H HA -0.319 4.237 4.556 0.000 0.000 0.089 27 H C 1.517 176.810 175.328 -0.059 0.000 0.527 27 H CA 3.593 59.619 56.048 -0.035 0.000 1.862 27 H CB -1.070 28.680 29.762 -0.020 0.000 2.198 27 H HN 0.456 nan 8.280 nan 0.000 0.955 28 V N 2.389 122.421 119.914 0.197 0.000 2.323 28 V HA -0.306 3.814 4.120 0.000 0.000 0.214 28 V C 1.963 178.020 176.094 -0.061 0.000 0.918 28 V CA 2.810 65.124 62.300 0.022 0.000 1.014 28 V CB -0.831 30.928 31.823 -0.107 0.000 0.676 28 V HN 0.742 nan 8.190 nan 0.000 0.517 29 E N 1.081 121.188 120.200 -0.155 0.000 2.379 29 E HA 0.073 4.423 4.350 0.000 0.000 0.209 29 E C 0.520 177.063 176.600 -0.095 0.000 1.284 29 E CA -0.236 56.076 56.400 -0.146 0.000 1.333 29 E CB -0.407 29.162 29.700 -0.219 0.000 1.307 29 E HN 0.522 nan 8.360 nan 0.000 0.441 30 K N 0.000 120.354 120.400 -0.076 0.000 2.780 30 K HA 0.000 4.320 4.320 0.000 0.000 0.191 30 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 30 K CB 0.000 32.428 32.500 -0.120 0.000 1.064 30 K HN 0.000 nan 8.250 nan 0.000 0.543