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 1et1_1_B DATA FIRST_RESID 1 DATA SEQUENCE SVSEIQLMHN LGKHLNSMER VEWLRKKLQD VHNF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.026 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 2 V N 0.326 120.222 119.914 -0.031 0.000 3.176 2 V HA 0.388 4.491 4.120 -0.028 0.000 0.332 2 V C 1.821 177.879 176.094 -0.060 0.000 1.414 2 V CA 0.871 63.141 62.300 -0.050 0.000 1.133 2 V CB -0.637 31.156 31.823 -0.051 0.000 1.088 2 V HN 1.279 nan 8.190 nan 0.000 0.473 3 S N 2.300 117.976 115.700 -0.041 0.000 2.374 3 S HA -0.295 4.158 4.470 -0.028 0.000 0.227 3 S C 1.822 176.393 174.600 -0.047 0.000 1.037 3 S CA 1.890 60.068 58.200 -0.036 0.000 1.024 3 S CB -0.578 62.609 63.200 -0.021 0.000 0.861 3 S HN 0.875 nan 8.310 nan 0.000 0.456 4 E N 1.854 122.025 120.200 -0.049 0.000 2.208 4 E HA -0.043 4.291 4.350 -0.028 0.000 0.193 4 E C 2.104 178.650 176.600 -0.090 0.000 0.988 4 E CA 0.868 57.238 56.400 -0.050 0.000 0.828 4 E CB -0.669 29.009 29.700 -0.037 0.000 0.763 4 E HN 0.685 nan 8.360 nan 0.000 0.478 5 I N 1.241 121.725 120.570 -0.143 0.000 2.202 5 I HA -0.264 3.889 4.170 -0.028 0.000 0.242 5 I C 2.757 178.620 176.117 -0.423 0.000 1.091 5 I CA 1.265 62.388 61.300 -0.295 0.000 1.368 5 I CB -0.383 37.436 38.000 -0.301 0.000 1.058 5 I HN 0.026 nan 8.210 nan 0.000 0.410 6 Q N 0.745 120.400 119.800 -0.242 0.000 2.061 6 Q HA -0.208 4.115 4.340 -0.028 0.000 0.204 6 Q C 2.411 178.385 176.000 -0.043 0.000 0.984 6 Q CA 1.533 57.261 55.803 -0.126 0.000 0.846 6 Q CB -0.244 28.466 28.738 -0.048 0.000 0.902 6 Q HN 0.502 nan 8.270 nan 0.000 0.421 7 L N -0.198 121.003 121.223 -0.037 0.000 2.017 7 L HA -0.205 4.118 4.340 -0.028 0.000 0.208 7 L C 2.466 179.359 176.870 0.038 0.000 1.073 7 L CA 0.785 55.633 54.840 0.013 0.000 0.745 7 L CB -0.291 41.770 42.059 0.003 0.000 0.894 7 L HN 0.353 nan 8.230 nan 0.000 0.432 8 M N -1.179 118.424 119.600 0.005 0.000 2.159 8 M HA -0.208 4.256 4.480 -0.028 0.000 0.263 8 M C 2.210 178.599 176.300 0.150 0.000 1.063 8 M CA 1.736 57.069 55.300 0.055 0.000 1.110 8 M CB -1.396 31.224 32.600 0.032 0.000 1.374 8 M HN 0.370 nan 8.290 nan 0.000 0.411 9 H N -0.312 118.764 119.070 0.010 0.000 2.321 9 H HA -0.107 4.432 4.556 -0.028 0.000 0.300 9 H C 1.924 177.245 175.328 -0.012 0.000 1.087 9 H CA 1.384 57.430 56.048 -0.004 0.000 1.319 9 H CB -0.084 29.673 29.762 -0.009 0.000 1.379 9 H HN 0.555 nan 8.280 nan 0.000 0.501 10 N N 0.458 119.243 118.700 0.141 0.000 2.120 10 N HA -0.148 4.575 4.740 -0.028 0.000 0.188 10 N C 1.914 177.497 175.510 0.123 0.000 1.024 10 N CA 0.539 53.627 53.050 0.064 0.000 0.852 10 N CB 0.004 38.563 38.487 0.119 0.000 1.003 10 N HN 0.101 nan 8.380 nan 0.000 0.424 11 L N 1.253 122.587 121.223 0.184 0.000 2.042 11 L HA -0.029 4.294 4.340 -0.028 0.000 0.210 11 L C 2.177 179.127 176.870 0.132 0.000 1.076 11 L CA 1.690 56.649 54.840 0.197 0.000 0.749 11 L CB -1.105 41.025 42.059 0.119 0.000 0.893 11 L HN 0.107 nan 8.230 nan 0.000 0.432 12 G N -0.902 107.947 108.800 0.083 0.000 2.422 12 G HA2 -0.263 3.680 3.960 -0.028 0.000 0.218 12 G HA3 -0.263 3.680 3.960 -0.028 0.000 0.218 12 G C 1.681 176.584 174.900 0.005 0.000 1.146 12 G CA 0.861 45.987 45.100 0.043 0.000 0.769 12 G HN 0.432 nan 8.290 nan 0.000 0.547 13 K N -0.423 119.950 120.400 -0.045 0.000 2.057 13 K HA -0.078 4.225 4.320 -0.028 0.000 0.207 13 K C 2.230 178.760 176.600 -0.116 0.000 1.049 13 K CA 1.354 57.569 56.287 -0.119 0.000 0.931 13 K CB -0.290 32.091 32.500 -0.198 0.000 0.714 13 K HN 0.465 nan 8.250 nan 0.000 0.440 14 H N 0.524 119.603 119.070 0.015 0.000 2.353 14 H HA -0.051 4.488 4.556 -0.028 0.000 0.300 14 H C 2.049 177.387 175.328 0.015 0.000 1.090 14 H CA 1.289 57.346 56.048 0.015 0.000 1.327 14 H CB -0.028 29.744 29.762 0.017 0.000 1.383 14 H HN 0.018 nan 8.280 nan 0.000 0.508 15 L N 0.254 121.558 121.223 0.135 0.000 2.046 15 L HA -0.212 4.111 4.340 -0.028 0.000 0.208 15 L C 2.065 178.967 176.870 0.053 0.000 1.077 15 L CA 0.943 55.832 54.840 0.081 0.000 0.747 15 L CB -0.330 41.766 42.059 0.062 0.000 0.896 15 L HN 0.340 nan 8.230 nan 0.000 0.432 16 N N -0.346 118.371 118.700 0.029 0.000 2.104 16 N HA -0.156 4.567 4.740 -0.028 0.000 0.190 16 N C 2.041 177.560 175.510 0.014 0.000 1.024 16 N CA 1.560 54.614 53.050 0.007 0.000 0.853 16 N CB -0.324 38.150 38.487 -0.021 0.000 1.008 16 N HN 0.169 nan 8.380 nan 0.000 0.424 17 S N 0.684 116.399 115.700 0.025 0.000 2.368 17 S HA -0.024 4.429 4.470 -0.028 0.000 0.225 17 S C 1.966 176.603 174.600 0.061 0.000 1.030 17 S CA 0.923 59.145 58.200 0.038 0.000 0.999 17 S CB -0.133 63.097 63.200 0.050 0.000 0.844 17 S HN 0.338 nan 8.310 nan 0.000 0.459 18 M N 1.034 120.677 119.600 0.071 0.000 2.229 18 M HA -0.116 4.347 4.480 -0.028 0.000 0.264 18 M C 2.082 178.427 176.300 0.075 0.000 1.063 18 M CA 1.228 56.570 55.300 0.070 0.000 1.114 18 M CB -0.533 32.106 32.600 0.065 0.000 1.387 18 M HN 0.315 nan 8.290 nan 0.000 0.420 19 E N 0.228 120.468 120.200 0.067 0.000 2.085 19 E HA -0.190 4.143 4.350 -0.028 0.000 0.194 19 E C 2.113 178.786 176.600 0.121 0.000 0.994 19 E CA 1.106 57.553 56.400 0.078 0.000 0.801 19 E CB -0.107 29.623 29.700 0.049 0.000 0.743 19 E HN 0.476 nan 8.360 nan 0.000 0.453 20 R N 0.320 120.878 120.500 0.096 0.000 2.092 20 R HA -0.077 4.246 4.340 -0.028 0.000 0.231 20 R C 2.431 178.878 176.300 0.245 0.000 1.119 20 R CA 0.981 57.165 56.100 0.140 0.000 0.970 20 R CB -0.250 30.074 30.300 0.040 0.000 0.864 20 R HN 0.069 nan 8.270 nan 0.000 0.440 21 V N 1.413 121.421 119.914 0.158 0.000 2.407 21 V HA -0.195 3.908 4.120 -0.028 0.000 0.248 21 V C 2.152 178.324 176.094 0.131 0.000 1.055 21 V CA 1.648 64.031 62.300 0.138 0.000 1.049 21 V CB -0.359 31.517 31.823 0.088 0.000 0.662 21 V HN 0.238 nan 8.190 nan 0.000 0.455 22 E N -1.012 119.265 120.200 0.129 0.000 2.106 22 E HA -0.231 4.102 4.350 -0.028 0.000 0.192 22 E C 1.745 178.424 176.600 0.131 0.000 0.984 22 E CA 1.241 57.702 56.400 0.102 0.000 0.806 22 E CB -0.363 29.388 29.700 0.085 0.000 0.750 22 E HN 0.822 nan 8.360 nan 0.000 0.458 23 W N 1.607 122.915 121.300 0.014 0.000 2.317 23 W HA -0.259 4.387 4.660 -0.023 0.000 0.318 23 W C 2.104 178.633 176.519 0.016 0.000 1.227 23 W CA 1.826 59.179 57.345 0.014 0.000 1.269 23 W CB -0.548 28.919 29.460 0.011 0.000 1.155 23 W HN 0.153 nan 8.180 nan 0.000 0.484 24 L N 1.657 122.903 121.223 0.038 0.000 2.017 24 L HA -0.128 4.196 4.340 -0.028 0.000 0.208 24 L C 2.791 179.534 176.870 -0.211 0.000 1.073 24 L CA 2.568 57.273 54.840 -0.225 0.000 0.745 24 L CB -1.263 40.837 42.059 0.069 0.000 0.894 24 L HN 0.144 nan 8.230 nan 0.000 0.432 25 R N -0.300 120.150 120.500 -0.084 0.000 2.096 25 R HA -0.215 4.108 4.340 -0.028 0.000 0.240 25 R C 2.282 178.519 176.300 -0.105 0.000 1.139 25 R CA 2.055 58.112 56.100 -0.072 0.000 0.952 25 R CB -0.179 30.105 30.300 -0.027 0.000 0.854 25 R HN 0.400 nan 8.270 nan 0.000 0.436 26 K N -0.072 120.252 120.400 -0.127 0.000 2.148 26 K HA -0.076 4.227 4.320 -0.028 0.000 0.204 26 K C 2.105 178.602 176.600 -0.172 0.000 1.050 26 K CA 0.903 57.121 56.287 -0.115 0.000 0.942 26 K CB 0.045 32.495 32.500 -0.082 0.000 0.724 26 K HN 0.078 nan 8.250 nan 0.000 0.446 27 K N 1.171 121.364 120.400 -0.344 0.000 2.032 27 K HA -0.108 4.195 4.320 -0.028 0.000 0.209 27 K C 2.137 178.633 176.600 -0.173 0.000 1.048 27 K CA 1.210 57.291 56.287 -0.343 0.000 0.927 27 K CB -0.401 31.730 32.500 -0.615 0.000 0.712 27 K HN 0.196 nan 8.250 nan 0.000 0.441 28 L N 1.133 122.264 121.223 -0.154 0.000 2.093 28 L HA -0.173 4.151 4.340 -0.028 0.000 0.208 28 L C 2.615 179.477 176.870 -0.013 0.000 1.085 28 L CA 0.937 55.734 54.840 -0.071 0.000 0.755 28 L CB -0.469 41.548 42.059 -0.071 0.000 0.904 28 L HN 0.168 nan 8.230 nan 0.000 0.435 29 Q N 0.197 119.984 119.800 -0.021 0.000 2.096 29 Q HA -0.226 4.098 4.340 -0.028 0.000 0.204 29 Q C 1.841 177.902 176.000 0.103 0.000 0.982 29 Q CA 1.651 57.472 55.803 0.031 0.000 0.850 29 Q CB -0.385 28.362 28.738 0.016 0.000 0.901 29 Q HN 0.502 nan 8.270 nan 0.000 0.422 30 D N -0.265 120.199 120.400 0.107 0.000 2.144 30 D HA -0.092 4.531 4.640 -0.028 0.000 0.200 30 D C 2.072 178.486 176.300 0.190 0.000 0.978 30 D CA 0.627 54.767 54.000 0.235 0.000 0.833 30 D CB -0.069 40.814 40.800 0.138 0.000 0.961 30 D HN 0.026 nan 8.370 nan 0.000 0.470 31 V N 0.847 120.815 119.914 0.089 0.000 2.343 31 V HA -0.234 3.869 4.120 -0.028 0.000 0.247 31 V C 2.397 178.529 176.094 0.062 0.000 1.051 31 V CA 1.595 63.934 62.300 0.066 0.000 1.036 31 V CB -0.594 31.247 31.823 0.030 0.000 0.654 31 V HN 0.411 nan 8.190 nan 0.000 0.451 32 H N 0.167 119.221 119.070 -0.027 0.000 2.387 32 H HA -0.116 4.434 4.556 -0.010 0.000 0.299 32 H C 1.917 177.177 175.328 -0.113 0.000 1.090 32 H CA 1.725 57.738 56.048 -0.059 0.000 1.332 32 H CB 0.259 29.984 29.762 -0.062 0.000 1.386 32 H HN 0.376 nan 8.280 nan 0.000 0.516 33 N N -0.679 117.916 118.700 -0.175 0.000 2.356 33 N HA 0.032 4.755 4.740 -0.028 0.000 0.178 33 N C -0.430 174.630 175.510 -0.750 0.000 1.075 33 N CA 0.241 52.987 53.050 -0.506 0.000 0.889 33 N CB 0.476 38.597 38.487 -0.610 0.000 0.999 33 N HN 0.092 nan 8.380 nan 0.000 0.464 34 F N 0.000 119.918 119.950 -0.053 0.000 2.286 34 F HA 0.000 4.514 4.527 -0.022 0.000 0.279 34 F CA 0.000 57.974 58.000 -0.043 0.000 1.383 34 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 34 F HN 0.000 nan 8.300 nan 0.000 0.574