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 3btp_1_B DATA FIRST_RESID 30 DATA SEQUENCE HHQSNGFTSL DLEMIELENF VLHCPLPE 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 30 H HA 0.000 nan 4.556 nan 0.000 0.296 30 H C 0.000 175.345 175.328 0.028 0.000 0.993 30 H CA 0.000 56.079 56.048 0.052 0.000 1.023 30 H CB 0.000 29.786 29.762 0.040 0.000 1.292 31 H N -0.586 118.553 119.070 0.116 0.000 2.521 31 H HA -0.024 4.532 4.556 0.000 0.000 0.286 31 H C 0.671 176.052 175.328 0.089 0.000 1.034 31 H CA 1.030 57.131 56.048 0.088 0.000 1.278 31 H CB 0.397 30.192 29.762 0.056 0.000 1.386 31 H HN 0.311 nan 8.280 nan 0.000 0.567 32 Q N 1.134 120.694 119.800 -0.400 0.000 2.369 32 Q HA -0.037 4.303 4.340 -0.000 0.000 0.206 32 Q C 2.089 178.160 176.000 0.119 0.000 0.963 32 Q CA 1.621 57.323 55.803 -0.168 0.000 0.894 32 Q CB 0.397 28.994 28.738 -0.235 0.000 0.965 32 Q HN 0.671 nan 8.270 nan 0.000 0.475 33 S N -1.105 114.685 115.700 0.150 0.000 2.628 33 S HA 0.027 4.497 4.470 -0.000 0.000 0.246 33 S C 1.256 176.052 174.600 0.327 0.000 1.062 33 S CA 0.064 58.447 58.200 0.305 0.000 1.028 33 S CB -0.190 63.092 63.200 0.137 0.000 0.985 33 S HN 0.375 nan 8.310 nan 0.000 0.551 34 N N 2.489 121.315 118.700 0.210 0.000 2.550 34 N HA 0.120 4.860 4.740 -0.000 0.000 0.186 34 N C 1.366 176.929 175.510 0.089 0.000 1.110 34 N CA 1.084 54.224 53.050 0.150 0.000 0.912 34 N CB -0.969 37.596 38.487 0.130 0.000 0.968 34 N HN 0.463 nan 8.380 nan 0.000 0.448 35 G N -1.514 107.303 108.800 0.029 0.000 2.880 35 G HA2 0.133 4.093 3.960 -0.000 0.000 0.209 35 G HA3 0.133 4.093 3.960 -0.000 0.000 0.209 35 G C -0.193 174.596 174.900 -0.185 0.000 1.157 35 G CA -0.343 44.682 45.100 -0.126 0.000 0.779 35 G HN 0.221 nan 8.290 nan 0.000 0.539 36 F N 0.343 120.306 119.950 0.023 0.000 2.397 36 F HA 0.441 4.968 4.527 0.000 0.000 0.331 36 F C 0.992 176.802 175.800 0.017 0.000 1.090 36 F CA -0.649 57.362 58.000 0.019 0.000 1.065 36 F CB 1.538 40.548 39.000 0.018 0.000 1.184 36 F HN -0.271 nan 8.300 nan 0.000 0.499 37 T N 1.011 115.702 114.554 0.228 0.000 2.860 37 T HA 0.025 4.375 4.350 -0.000 0.000 0.299 37 T C 1.264 176.034 174.700 0.116 0.000 1.045 37 T CA -0.208 61.969 62.100 0.129 0.000 1.071 37 T CB 1.156 70.085 68.868 0.101 0.000 0.985 37 T HN 0.681 nan 8.240 nan 0.000 0.537 38 S N 1.348 117.090 115.700 0.071 0.000 2.356 38 S HA -0.108 4.362 4.470 -0.000 0.000 0.223 38 S C 1.987 176.606 174.600 0.032 0.000 1.032 38 S CA 0.828 59.055 58.200 0.045 0.000 1.005 38 S CB -0.359 62.858 63.200 0.030 0.000 0.867 38 S HN 0.547 nan 8.310 nan 0.000 0.449 39 L N 2.408 123.652 121.223 0.035 0.000 2.017 39 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 39 L C 1.572 178.460 176.870 0.031 0.000 1.073 39 L CA 1.882 56.739 54.840 0.027 0.000 0.745 39 L CB -0.791 41.285 42.059 0.028 0.000 0.894 39 L HN 0.147 nan 8.230 nan 0.000 0.432 40 D N -0.502 119.938 120.400 0.066 0.000 2.149 40 D HA -0.214 4.426 4.640 -0.000 0.000 0.198 40 D C 2.302 178.589 176.300 -0.022 0.000 0.990 40 D CA 1.624 55.672 54.000 0.081 0.000 0.839 40 D CB -0.202 40.742 40.800 0.241 0.000 0.948 40 D HN 0.401 nan 8.370 nan 0.000 0.460 41 L N 0.600 121.792 121.223 -0.051 0.000 2.109 41 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 41 L C 2.298 179.113 176.870 -0.092 0.000 1.086 41 L CA 0.936 55.688 54.840 -0.146 0.000 0.760 41 L CB -0.347 41.650 42.059 -0.104 0.000 0.910 41 L HN -0.037 nan 8.230 nan 0.000 0.437 42 E N -0.021 120.152 120.200 -0.045 0.000 2.110 42 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 42 E C 2.274 178.857 176.600 -0.027 0.000 0.988 42 E CA 1.200 57.581 56.400 -0.033 0.000 0.804 42 E CB -0.124 29.564 29.700 -0.020 0.000 0.745 42 E HN 0.439 nan 8.360 nan 0.000 0.458 43 M N 0.368 119.955 119.600 -0.022 0.000 2.059 43 M HA -0.183 4.297 4.480 -0.000 0.000 0.259 43 M C 2.364 178.652 176.300 -0.021 0.000 1.072 43 M CA 1.552 56.846 55.300 -0.011 0.000 1.117 43 M CB -0.323 32.279 32.600 0.003 0.000 1.320 43 M HN 0.107 nan 8.290 nan 0.000 0.408 44 I N -0.292 120.244 120.570 -0.057 0.000 2.163 44 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 44 I C 2.652 178.745 176.117 -0.040 0.000 1.085 44 I CA 1.269 62.523 61.300 -0.076 0.000 1.347 44 I CB -0.673 37.213 38.000 -0.189 0.000 1.044 44 I HN 0.389 nan 8.210 nan 0.000 0.408 45 E N 1.102 121.275 120.200 -0.045 0.000 2.086 45 E HA -0.283 4.067 4.350 -0.000 0.000 0.200 45 E C 2.175 178.814 176.600 0.066 0.000 1.012 45 E CA 1.821 58.222 56.400 0.002 0.000 0.812 45 E CB -0.222 29.467 29.700 -0.019 0.000 0.743 45 E HN 0.340 nan 8.360 nan 0.000 0.453 46 L N 1.372 122.624 121.223 0.048 0.000 2.072 46 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 46 L C 2.065 179.010 176.870 0.125 0.000 1.079 46 L CA 1.796 56.697 54.840 0.101 0.000 0.752 46 L CB -0.470 41.616 42.059 0.044 0.000 0.906 46 L HN 0.049 nan 8.230 nan 0.000 0.436 47 E N -0.287 119.946 120.200 0.054 0.000 2.049 47 E HA -0.256 4.094 4.350 -0.000 0.000 0.198 47 E C 1.899 178.497 176.600 -0.003 0.000 1.007 47 E CA 1.620 58.030 56.400 0.016 0.000 0.809 47 E CB -0.289 29.409 29.700 -0.003 0.000 0.749 47 E HN 0.497 nan 8.360 nan 0.000 0.450 48 N N 0.333 119.055 118.700 0.036 0.000 2.120 48 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 48 N C 1.581 177.147 175.510 0.095 0.000 1.024 48 N CA 0.837 53.932 53.050 0.074 0.000 0.852 48 N CB -0.442 38.127 38.487 0.137 0.000 1.003 48 N HN 0.133 nan 8.380 nan 0.000 0.424 49 F N 1.356 121.317 119.950 0.018 0.000 2.095 49 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 49 F C 2.113 177.908 175.800 -0.009 0.000 1.104 49 F CA 1.067 59.080 58.000 0.021 0.000 1.232 49 F CB -0.406 38.596 39.000 0.003 0.000 0.987 49 F HN -0.187 nan 8.300 nan 0.000 0.475 50 V N 0.407 120.235 119.914 -0.143 0.000 2.591 50 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 50 V C 2.350 178.289 176.094 -0.258 0.000 1.053 50 V CA 1.397 63.584 62.300 -0.188 0.000 1.068 50 V CB -0.329 31.526 31.823 0.055 0.000 0.689 50 V HN 0.368 nan 8.190 nan 0.000 0.462 51 L N -0.686 120.356 121.223 -0.302 0.000 2.141 51 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 51 L C 1.788 178.321 176.870 -0.563 0.000 1.094 51 L CA 1.582 56.154 54.840 -0.447 0.000 0.763 51 L CB -0.394 41.306 42.059 -0.598 0.000 0.908 51 L HN 0.483 nan 8.230 nan 0.000 0.437 52 H N -3.092 115.870 119.070 -0.180 0.000 2.592 52 H HA 0.151 4.707 4.556 0.000 0.000 0.279 52 H C 0.169 175.351 175.328 -0.244 0.000 1.089 52 H CA -0.559 55.386 56.048 -0.170 0.000 1.150 52 H CB 0.452 30.140 29.762 -0.123 0.000 1.575 52 H HN 0.150 nan 8.280 nan 0.000 0.547 53 C N 4.673 123.787 119.300 -0.309 0.000 2.482 53 C HA 0.245 4.705 4.460 -0.000 0.000 0.378 53 C C -1.590 173.295 174.990 -0.176 0.000 1.284 53 C CA -1.696 57.100 59.018 -0.371 0.000 1.826 53 C CB -0.507 26.844 27.740 -0.648 0.000 2.473 53 C HN 0.383 nan 8.230 nan 0.000 0.562 54 P HA 0.198 nan 4.420 nan 0.000 0.276 54 P C -0.440 176.832 177.300 -0.047 0.000 1.230 54 P CA -0.080 62.986 63.100 -0.058 0.000 0.776 54 P CB 0.519 32.199 31.700 -0.034 0.000 0.888 55 L N 4.253 125.454 121.223 -0.035 0.000 2.499 55 L HA 0.087 4.427 4.340 -0.000 0.000 0.281 55 L C -1.240 175.624 176.870 -0.010 0.000 1.234 55 L CA -1.337 53.490 54.840 -0.022 0.000 0.839 55 L CB -0.674 41.374 42.059 -0.019 0.000 1.104 55 L HN 0.382 nan 8.230 nan 0.000 0.500 56 P HA 0.091 nan 4.420 nan 0.000 0.271 56 P C -0.687 176.614 177.300 0.001 0.000 1.244 56 P CA -0.402 62.700 63.100 0.003 0.000 0.793 56 P CB 0.407 32.112 31.700 0.008 0.000 0.984 57 E N 0.000 120.201 120.200 0.002 0.000 2.725 57 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 57 E CA 0.000 56.401 56.400 0.001 0.000 0.976 57 E CB 0.000 29.701 29.700 0.002 0.000 0.812 57 E HN 0.000 nan 8.360 nan 0.000 0.440