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_A 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 0.000 174.581 174.600 -0.032 0.000 1.055 1 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 1 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 2 V N 1.527 121.419 119.914 -0.037 0.000 3.380 2 V HA 0.407 4.530 4.120 0.004 0.000 0.307 2 V C 1.786 177.839 176.094 -0.068 0.000 1.434 2 V CA 1.065 63.330 62.300 -0.057 0.000 1.075 2 V CB -0.286 31.504 31.823 -0.056 0.000 0.954 2 V HN 0.951 nan 8.190 nan 0.000 0.444 3 S N 2.479 118.150 115.700 -0.048 0.000 2.374 3 S HA -0.288 4.185 4.470 0.004 0.000 0.227 3 S C 1.832 176.397 174.600 -0.059 0.000 1.037 3 S CA 1.850 60.023 58.200 -0.045 0.000 1.024 3 S CB -0.605 62.578 63.200 -0.028 0.000 0.861 3 S HN 0.868 nan 8.310 nan 0.000 0.456 4 E N 1.853 122.017 120.200 -0.060 0.000 2.274 4 E HA -0.035 4.317 4.350 0.004 0.000 0.194 4 E C 2.079 178.616 176.600 -0.106 0.000 0.996 4 E CA 0.794 57.156 56.400 -0.063 0.000 0.840 4 E CB -0.627 29.045 29.700 -0.046 0.000 0.772 4 E HN 0.668 nan 8.360 nan 0.000 0.491 5 I N 0.972 121.448 120.570 -0.156 0.000 2.233 5 I HA -0.248 3.925 4.170 0.004 0.000 0.243 5 I C 2.854 178.707 176.117 -0.440 0.000 1.093 5 I CA 1.312 62.428 61.300 -0.307 0.000 1.380 5 I CB -0.303 37.509 38.000 -0.314 0.000 1.067 5 I HN 0.110 nan 8.210 nan 0.000 0.413 6 Q N 1.361 121.006 119.800 -0.259 0.000 2.096 6 Q HA -0.228 4.115 4.340 0.004 0.000 0.204 6 Q C 2.189 178.136 176.000 -0.087 0.000 0.982 6 Q CA 1.799 57.510 55.803 -0.154 0.000 0.850 6 Q CB -0.365 28.331 28.738 -0.069 0.000 0.901 6 Q HN 0.520 nan 8.270 nan 0.000 0.422 7 L N -0.945 120.232 121.223 -0.076 0.000 2.017 7 L HA -0.178 4.165 4.340 0.004 0.000 0.208 7 L C 2.015 178.867 176.870 -0.031 0.000 1.073 7 L CA 1.192 56.010 54.840 -0.036 0.000 0.745 7 L CB -0.190 41.854 42.059 -0.025 0.000 0.894 7 L HN 0.344 nan 8.230 nan 0.000 0.432 8 M N -1.047 118.526 119.600 -0.046 0.000 2.159 8 M HA -0.214 4.269 4.480 0.004 0.000 0.263 8 M C 2.187 178.532 176.300 0.076 0.000 1.063 8 M CA 1.699 56.999 55.300 0.000 0.000 1.110 8 M CB -1.550 31.048 32.600 -0.002 0.000 1.374 8 M HN 0.445 nan 8.290 nan 0.000 0.411 9 H N -0.346 118.689 119.070 -0.057 0.000 2.321 9 H HA -0.107 4.451 4.556 0.003 0.000 0.300 9 H C 1.915 177.164 175.328 -0.132 0.000 1.087 9 H CA 1.401 57.405 56.048 -0.074 0.000 1.319 9 H CB -0.086 29.641 29.762 -0.058 0.000 1.379 9 H HN 0.552 nan 8.280 nan 0.000 0.501 10 N N 0.471 119.155 118.700 -0.027 0.000 2.120 10 N HA -0.149 4.594 4.740 0.004 0.000 0.188 10 N C 1.910 177.160 175.510 -0.432 0.000 1.024 10 N CA 0.582 53.475 53.050 -0.262 0.000 0.852 10 N CB -0.002 38.386 38.487 -0.165 0.000 1.003 10 N HN 0.100 nan 8.380 nan 0.000 0.424 11 L N 1.202 122.329 121.223 -0.160 0.000 2.046 11 L HA -0.022 4.320 4.340 0.004 0.000 0.208 11 L C 2.156 178.990 176.870 -0.061 0.000 1.077 11 L CA 1.678 56.476 54.840 -0.069 0.000 0.747 11 L CB -1.076 40.985 42.059 0.003 0.000 0.896 11 L HN 0.114 nan 8.230 nan 0.000 0.432 12 G N -0.940 107.829 108.800 -0.052 0.000 2.422 12 G HA2 -0.250 3.713 3.960 0.004 0.000 0.218 12 G HA3 -0.250 3.713 3.960 0.004 0.000 0.218 12 G C 1.679 176.547 174.900 -0.052 0.000 1.146 12 G CA 0.803 45.884 45.100 -0.031 0.000 0.769 12 G HN 0.424 nan 8.290 nan 0.000 0.547 13 K N -0.322 120.006 120.400 -0.121 0.000 2.057 13 K HA -0.076 4.246 4.320 0.004 0.000 0.207 13 K C 2.186 178.790 176.600 0.007 0.000 1.049 13 K CA 1.350 57.579 56.287 -0.097 0.000 0.931 13 K CB -0.318 32.090 32.500 -0.154 0.000 0.714 13 K HN 0.536 nan 8.250 nan 0.000 0.440 14 H N 0.426 119.505 119.070 0.015 0.000 2.357 14 H HA -0.058 4.501 4.556 0.004 0.000 0.301 14 H C 2.156 177.494 175.328 0.016 0.000 1.082 14 H CA 0.893 56.951 56.048 0.016 0.000 1.342 14 H CB -0.010 29.763 29.762 0.017 0.000 1.389 14 H HN 0.032 nan 8.280 nan 0.000 0.511 15 L N 0.551 121.843 121.223 0.116 0.000 2.046 15 L HA -0.194 4.149 4.340 0.004 0.000 0.208 15 L C 2.016 178.920 176.870 0.056 0.000 1.077 15 L CA 1.245 56.129 54.840 0.073 0.000 0.747 15 L CB -0.434 41.653 42.059 0.047 0.000 0.896 15 L HN 0.385 nan 8.230 nan 0.000 0.432 16 N N -0.449 118.275 118.700 0.040 0.000 2.104 16 N HA -0.213 4.530 4.740 0.004 0.000 0.190 16 N C 2.046 177.579 175.510 0.038 0.000 1.024 16 N CA 1.518 54.583 53.050 0.025 0.000 0.853 16 N CB -0.071 38.417 38.487 0.002 0.000 1.008 16 N HN 0.371 nan 8.380 nan 0.000 0.424 17 S N 0.805 116.542 115.700 0.062 0.000 2.382 17 S HA -0.099 4.374 4.470 0.004 0.000 0.228 17 S C 1.949 176.588 174.600 0.065 0.000 1.027 17 S CA 0.854 59.091 58.200 0.063 0.000 0.991 17 S CB -0.158 63.091 63.200 0.083 0.000 0.823 17 S HN 0.152 nan 8.310 nan 0.000 0.469 18 M N 1.680 121.321 119.600 0.068 0.000 2.229 18 M HA 0.031 4.514 4.480 0.004 0.000 0.264 18 M C 2.152 178.496 176.300 0.074 0.000 1.063 18 M CA 1.270 56.609 55.300 0.064 0.000 1.114 18 M CB -1.483 31.152 32.600 0.058 0.000 1.387 18 M HN 0.507 nan 8.290 nan 0.000 0.420 19 E N -0.093 120.149 120.200 0.069 0.000 2.085 19 E HA -0.184 4.169 4.350 0.004 0.000 0.194 19 E C 2.202 178.877 176.600 0.125 0.000 0.994 19 E CA 1.056 57.505 56.400 0.082 0.000 0.801 19 E CB -0.117 29.616 29.700 0.054 0.000 0.743 19 E HN 0.493 nan 8.360 nan 0.000 0.453 20 R N 0.324 120.884 120.500 0.101 0.000 2.092 20 R HA -0.084 4.259 4.340 0.004 0.000 0.231 20 R C 2.431 178.879 176.300 0.247 0.000 1.119 20 R CA 1.024 57.211 56.100 0.146 0.000 0.970 20 R CB -0.283 30.047 30.300 0.049 0.000 0.864 20 R HN 0.069 nan 8.270 nan 0.000 0.440 21 V N 1.134 121.142 119.914 0.157 0.000 2.407 21 V HA -0.233 3.890 4.120 0.004 0.000 0.248 21 V C 2.236 178.407 176.094 0.128 0.000 1.055 21 V CA 1.890 64.270 62.300 0.134 0.000 1.049 21 V CB -0.419 31.452 31.823 0.080 0.000 0.662 21 V HN 0.374 nan 8.190 nan 0.000 0.455 22 E N -0.993 119.284 120.200 0.128 0.000 2.106 22 E HA -0.272 4.081 4.350 0.004 0.000 0.192 22 E C 1.973 178.651 176.600 0.130 0.000 0.984 22 E CA 1.397 57.858 56.400 0.102 0.000 0.806 22 E CB -0.234 29.520 29.700 0.088 0.000 0.750 22 E HN 0.696 nan 8.360 nan 0.000 0.458 23 W N 1.002 122.312 121.300 0.016 0.000 2.317 23 W HA -0.274 4.388 4.660 0.003 0.000 0.318 23 W C 1.916 178.446 176.519 0.019 0.000 1.227 23 W CA 1.805 59.160 57.345 0.016 0.000 1.269 23 W CB -0.579 28.889 29.460 0.014 0.000 1.155 23 W HN 0.241 nan 8.180 nan 0.000 0.484 24 L N 1.656 122.897 121.223 0.030 0.000 2.017 24 L HA -0.131 4.212 4.340 0.004 0.000 0.208 24 L C 2.798 179.538 176.870 -0.217 0.000 1.073 24 L CA 2.574 57.273 54.840 -0.235 0.000 0.745 24 L CB -1.288 40.807 42.059 0.061 0.000 0.894 24 L HN 0.140 nan 8.230 nan 0.000 0.432 25 R N -0.280 120.168 120.500 -0.086 0.000 2.096 25 R HA -0.227 4.116 4.340 0.004 0.000 0.240 25 R C 2.307 178.547 176.300 -0.101 0.000 1.139 25 R CA 2.144 58.202 56.100 -0.070 0.000 0.952 25 R CB -0.196 30.090 30.300 -0.023 0.000 0.854 25 R HN 0.402 nan 8.270 nan 0.000 0.436 26 K N -0.051 120.275 120.400 -0.123 0.000 2.097 26 K HA -0.091 4.231 4.320 0.004 0.000 0.205 26 K C 2.136 178.636 176.600 -0.168 0.000 1.050 26 K CA 1.055 57.275 56.287 -0.111 0.000 0.938 26 K CB 0.019 32.472 32.500 -0.079 0.000 0.718 26 K HN 0.085 nan 8.250 nan 0.000 0.442 27 K N 1.127 121.321 120.400 -0.343 0.000 2.063 27 K HA -0.112 4.211 4.320 0.004 0.000 0.208 27 K C 2.139 178.636 176.600 -0.172 0.000 1.048 27 K CA 1.220 57.303 56.287 -0.341 0.000 0.928 27 K CB -0.398 31.729 32.500 -0.621 0.000 0.713 27 K HN 0.200 nan 8.250 nan 0.000 0.442 28 L N 1.142 122.273 121.223 -0.153 0.000 2.093 28 L HA -0.167 4.175 4.340 0.004 0.000 0.208 28 L C 2.607 179.473 176.870 -0.008 0.000 1.085 28 L CA 0.909 55.706 54.840 -0.072 0.000 0.755 28 L CB -0.463 41.551 42.059 -0.074 0.000 0.904 28 L HN 0.164 nan 8.230 nan 0.000 0.435 29 Q N 0.206 120.002 119.800 -0.006 0.000 2.096 29 Q HA -0.224 4.119 4.340 0.004 0.000 0.204 29 Q C 1.830 177.888 176.000 0.097 0.000 0.982 29 Q CA 1.632 57.470 55.803 0.057 0.000 0.850 29 Q CB -0.378 28.385 28.738 0.041 0.000 0.901 29 Q HN 0.508 nan 8.270 nan 0.000 0.422 30 D N -0.244 120.213 120.400 0.096 0.000 2.144 30 D HA -0.090 4.553 4.640 0.004 0.000 0.200 30 D C 2.073 178.475 176.300 0.170 0.000 0.978 30 D CA 0.613 54.742 54.000 0.215 0.000 0.833 30 D CB -0.062 40.821 40.800 0.137 0.000 0.961 30 D HN 0.027 nan 8.370 nan 0.000 0.470 31 V N 0.799 120.762 119.914 0.081 0.000 2.343 31 V HA -0.232 3.890 4.120 0.004 0.000 0.247 31 V C 2.387 178.521 176.094 0.067 0.000 1.051 31 V CA 1.618 63.956 62.300 0.063 0.000 1.036 31 V CB -0.598 31.243 31.823 0.030 0.000 0.654 31 V HN 0.417 nan 8.190 nan 0.000 0.451 32 H N 0.091 119.141 119.070 -0.034 0.000 2.387 32 H HA -0.121 4.438 4.556 0.004 0.000 0.299 32 H C 1.929 177.183 175.328 -0.124 0.000 1.090 32 H CA 1.657 57.666 56.048 -0.066 0.000 1.332 32 H CB 0.290 30.011 29.762 -0.067 0.000 1.386 32 H HN 0.377 nan 8.280 nan 0.000 0.516 33 N N -0.597 117.905 118.700 -0.329 0.000 2.392 33 N HA 0.029 4.772 4.740 0.004 0.000 0.177 33 N C -0.471 174.516 175.510 -0.872 0.000 1.066 33 N CA 0.318 52.955 53.050 -0.688 0.000 0.895 33 N CB 0.449 38.464 38.487 -0.786 0.000 0.988 33 N HN 0.107 nan 8.380 nan 0.000 0.457 34 F N 0.000 119.897 119.950 -0.088 0.000 2.286 34 F HA 0.000 4.529 4.527 0.004 0.000 0.279 34 F CA 0.000 57.964 58.000 -0.060 0.000 1.383 34 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 34 F HN 0.000 nan 8.300 nan 0.000 0.574