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 3mth_1_B DATA FIRST_RESID 2 DATA SEQUENCE VNQHLCGSHL VEALYLVCGE RGFFYTPK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.121 176.094 0.045 0.000 1.182 2 V CA 0.000 62.319 62.300 0.031 0.000 1.235 2 V CB 0.000 31.839 31.823 0.027 0.000 1.184 3 N N 1.995 120.728 118.700 0.055 0.000 2.452 3 N HA 0.132 4.839 4.740 -0.055 0.000 0.266 3 N C 1.035 176.602 175.510 0.094 0.000 1.209 3 N CA 0.630 53.726 53.050 0.077 0.000 0.929 3 N CB 0.909 39.447 38.487 0.085 0.000 1.063 3 N HN 0.789 nan 8.380 nan 0.000 0.472 4 Q N 2.399 122.263 119.800 0.108 0.000 2.245 4 Q HA -0.198 4.110 4.340 -0.055 0.000 0.201 4 Q C 1.117 177.208 176.000 0.151 0.000 0.955 4 Q CA 1.257 57.133 55.803 0.121 0.000 0.870 4 Q CB -0.047 28.759 28.738 0.115 0.000 0.945 4 Q HN 0.785 nan 8.270 nan 0.000 0.461 5 H N -0.262 118.852 119.070 0.072 0.000 2.395 5 H HA 0.010 4.538 4.556 -0.047 0.000 0.299 5 H C 1.463 176.819 175.328 0.047 0.000 1.070 5 H CA 1.309 57.395 56.048 0.065 0.000 1.356 5 H CB 0.216 30.007 29.762 0.048 0.000 1.401 5 H HN 0.233 nan 8.280 nan 0.000 0.524 6 L N -0.443 120.839 121.223 0.100 0.000 2.072 6 L HA -0.130 4.177 4.340 -0.055 0.000 0.205 6 L C 2.811 179.741 176.870 0.099 0.000 1.079 6 L CA 1.338 56.214 54.840 0.061 0.000 0.752 6 L CB -1.102 41.020 42.059 0.105 0.000 0.906 6 L HN 0.483 nan 8.230 nan 0.000 0.436 7 C N -0.411 118.965 119.300 0.127 0.000 2.429 7 C HA -0.086 4.341 4.460 -0.055 0.000 0.277 7 C C 2.925 177.974 174.990 0.097 0.000 1.262 7 C CA 0.857 59.965 59.018 0.151 0.000 1.733 7 C CB -1.382 26.418 27.740 0.100 0.000 2.010 7 C HN 0.641 nan 8.230 nan 0.000 0.483 8 G N -0.517 108.301 108.800 0.030 0.000 2.469 8 G HA2 -0.282 3.645 3.960 -0.055 0.000 0.220 8 G HA3 -0.282 3.645 3.960 -0.055 0.000 0.220 8 G C 1.932 176.703 174.900 -0.214 0.000 1.136 8 G CA 1.341 46.422 45.100 -0.032 0.000 0.759 8 G HN 0.632 nan 8.290 nan 0.000 0.562 9 S N -0.460 115.094 115.700 -0.243 0.000 2.399 9 S HA -0.144 4.293 4.470 -0.055 0.000 0.231 9 S C 2.131 176.563 174.600 -0.281 0.000 1.022 9 S CA 1.447 59.466 58.200 -0.302 0.000 0.983 9 S CB -0.425 62.579 63.200 -0.327 0.000 0.803 9 S HN 0.588 nan 8.310 nan 0.000 0.480 10 H N 0.743 119.752 119.070 -0.102 0.000 2.372 10 H HA 0.152 4.689 4.556 -0.032 0.000 0.301 10 H C 2.192 177.472 175.328 -0.080 0.000 1.065 10 H CA 1.382 57.388 56.048 -0.071 0.000 1.364 10 H CB -0.359 29.377 29.762 -0.043 0.000 1.406 10 H HN 0.380 nan 8.280 nan 0.000 0.521 11 L N 0.936 122.182 121.223 0.039 0.000 2.046 11 L HA -0.146 4.161 4.340 -0.055 0.000 0.208 11 L C 2.842 179.638 176.870 -0.124 0.000 1.077 11 L CA 1.176 56.008 54.840 -0.012 0.000 0.747 11 L CB -0.593 41.507 42.059 0.068 0.000 0.896 11 L HN 0.140 nan 8.230 nan 0.000 0.432 12 V N -2.656 117.120 119.914 -0.229 0.000 2.407 12 V HA -0.235 3.852 4.120 -0.055 0.000 0.248 12 V C 2.055 178.093 176.094 -0.094 0.000 1.055 12 V CA 1.706 63.870 62.300 -0.227 0.000 1.049 12 V CB -0.727 30.948 31.823 -0.248 0.000 0.662 12 V HN 0.469 nan 8.190 nan 0.000 0.455 13 E N 1.153 121.318 120.200 -0.058 0.000 2.106 13 E HA -0.054 4.263 4.350 -0.055 0.000 0.192 13 E C 2.431 179.064 176.600 0.055 0.000 0.984 13 E CA 1.227 57.642 56.400 0.025 0.000 0.806 13 E CB -0.335 29.368 29.700 0.005 0.000 0.750 13 E HN 0.728 nan 8.360 nan 0.000 0.458 14 A N 1.452 124.264 122.820 -0.013 0.000 1.877 14 A HA -0.149 4.139 4.320 -0.055 0.000 0.216 14 A C 2.211 179.726 177.584 -0.115 0.000 1.186 14 A CA 0.993 53.009 52.037 -0.035 0.000 0.620 14 A CB -0.654 18.326 19.000 -0.034 0.000 0.822 14 A HN 0.123 nan 8.150 nan 0.000 0.443 15 L N -1.909 119.156 121.223 -0.264 0.000 2.083 15 L HA -0.201 4.106 4.340 -0.055 0.000 0.209 15 L C 2.597 179.220 176.870 -0.410 0.000 1.083 15 L CA 1.779 56.303 54.840 -0.525 0.000 0.752 15 L CB -0.631 40.745 42.059 -1.138 0.000 0.899 15 L HN 0.645 nan 8.230 nan 0.000 0.433 16 Y N 0.308 120.455 120.300 -0.255 0.000 2.128 16 Y HA -0.300 4.224 4.550 -0.044 0.000 0.284 16 Y C 2.278 178.195 175.900 0.029 0.000 1.154 16 Y CA 1.558 59.700 58.100 0.069 0.000 1.149 16 Y CB -0.109 38.417 38.460 0.111 0.000 0.976 16 Y HN -0.030 nan 8.280 nan 0.000 0.505 17 L N -0.661 120.438 121.223 -0.207 0.000 2.027 17 L HA -0.157 4.150 4.340 -0.055 0.000 0.206 17 L C 2.551 179.304 176.870 -0.194 0.000 1.074 17 L CA 1.345 56.055 54.840 -0.217 0.000 0.745 17 L CB -1.449 40.595 42.059 -0.025 0.000 0.898 17 L HN 0.219 nan 8.230 nan 0.000 0.433 18 V N -1.359 118.472 119.914 -0.140 0.000 2.270 18 V HA -0.288 3.799 4.120 -0.055 0.000 0.245 18 V C 2.539 178.579 176.094 -0.091 0.000 1.043 18 V CA 1.769 64.010 62.300 -0.099 0.000 1.014 18 V CB -0.607 31.166 31.823 -0.084 0.000 0.645 18 V HN 0.498 nan 8.190 nan 0.000 0.447 19 C N -0.205 119.042 119.300 -0.088 0.000 2.450 19 C HA 0.333 4.760 4.460 -0.055 0.000 0.279 19 C C 2.064 177.030 174.990 -0.041 0.000 1.335 19 C CA 0.062 59.075 59.018 -0.009 0.000 1.749 19 C CB -1.479 26.335 27.740 0.124 0.000 1.963 19 C HN 0.847 nan 8.230 nan 0.000 0.501 20 G N 1.408 110.112 108.800 -0.160 0.000 2.634 20 G HA2 -0.329 3.598 3.960 -0.055 0.000 0.309 20 G HA3 -0.329 3.598 3.960 -0.055 0.000 0.309 20 G C 0.716 175.572 174.900 -0.074 0.000 1.265 20 G CA 0.855 45.840 45.100 -0.192 0.000 0.998 20 G HN 0.366 nan 8.290 nan 0.000 0.551 21 E N 0.954 121.133 120.200 -0.036 0.000 2.204 21 E HA -0.094 4.223 4.350 -0.055 0.000 0.195 21 E C 2.638 179.251 176.600 0.022 0.000 0.990 21 E CA 1.365 57.766 56.400 0.001 0.000 0.821 21 E CB -0.305 29.397 29.700 0.003 0.000 0.750 21 E HN 0.668 nan 8.360 nan 0.000 0.477 22 R N 0.388 120.909 120.500 0.034 0.000 2.237 22 R HA 0.076 4.384 4.340 -0.055 0.000 0.219 22 R C 1.340 177.695 176.300 0.093 0.000 1.080 22 R CA 0.601 56.738 56.100 0.061 0.000 0.995 22 R CB -0.421 29.919 30.300 0.067 0.000 0.875 22 R HN 0.189 nan 8.270 nan 0.000 0.462 23 G N 0.986 109.852 108.800 0.110 0.000 2.749 23 G HA2 -0.253 3.674 3.960 -0.055 0.000 0.242 23 G HA3 -0.253 3.674 3.960 -0.055 0.000 0.242 23 G C -0.258 174.803 174.900 0.268 0.000 1.364 23 G CA 0.075 45.241 45.100 0.110 0.000 0.888 23 G HN 0.388 nan 8.290 nan 0.000 0.566 24 F N -3.786 116.194 119.950 0.051 0.000 2.773 24 F HA 0.776 5.267 4.527 -0.060 0.000 0.314 24 F C -1.371 174.484 175.800 0.092 0.000 1.160 24 F CA -2.275 55.817 58.000 0.154 0.000 0.920 24 F CB 0.696 39.782 39.000 0.144 0.000 1.323 24 F HN 0.562 nan 8.300 nan 0.000 0.457 25 F N 1.812 121.861 119.950 0.166 0.000 2.458 25 F HA 0.537 5.033 4.527 -0.053 0.000 0.336 25 F C -1.087 174.896 175.800 0.305 0.000 1.114 25 F CA -1.113 56.946 58.000 0.099 0.000 0.987 25 F CB 1.737 40.772 39.000 0.057 0.000 1.130 25 F HN 0.593 nan 8.300 nan 0.000 0.458 26 Y N 2.128 122.603 120.300 0.291 0.000 2.338 26 Y HA 0.538 5.066 4.550 -0.037 0.000 0.328 26 Y C -0.771 175.238 175.900 0.181 0.000 0.965 26 Y CA -0.694 57.578 58.100 0.286 0.000 1.208 26 Y CB 1.320 39.984 38.460 0.341 0.000 1.132 26 Y HN 0.581 nan 8.280 nan 0.000 0.469 27 T N 7.655 122.059 114.554 -0.250 0.000 2.833 27 T HA 0.258 4.575 4.350 -0.055 0.000 0.297 27 T C -2.009 172.464 174.700 -0.379 0.000 1.015 27 T CA -1.442 60.571 62.100 -0.145 0.000 0.963 27 T CB 1.474 70.323 68.868 -0.032 0.000 0.955 27 T HN 0.433 nan 8.240 nan 0.000 0.449 28 P HA -0.085 nan 4.420 nan 0.000 0.215 28 P C 0.679 177.962 177.300 -0.027 0.000 1.157 28 P CA 0.999 64.081 63.100 -0.030 0.000 0.863 28 P CB 0.087 31.932 31.700 0.242 0.000 0.787 29 K N 0.000 120.399 120.400 -0.002 0.000 2.780 29 K HA 0.000 4.287 4.320 -0.055 0.000 0.191 29 K CA 0.000 56.287 56.287 0.001 0.000 0.838 29 K CB 0.000 32.508 32.500 0.013 0.000 1.064 29 K HN 0.000 nan 8.250 nan 0.000 0.543