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 2k9u_1_B DATA FIRST_RESID 1 DATA SEQUENCE MASKPEKRVA SSVFITLAPP RRDV 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 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 A N 2.575 125.395 122.820 -0.000 0.000 1.701 2 A HA -0.112 4.208 4.320 -0.000 0.000 0.223 2 A C -0.876 176.708 177.584 0.000 0.000 1.303 2 A CA -0.096 51.941 52.037 -0.000 0.000 0.689 2 A CB -0.134 18.866 19.000 -0.000 0.000 1.177 2 A HN -0.002 8.148 8.150 -0.000 0.000 0.227 3 S N 0.531 116.231 115.700 0.000 0.000 2.714 3 S HA -0.210 4.260 4.470 0.000 0.000 0.318 3 S C 0.840 175.440 174.600 0.000 0.000 1.219 3 S CA 0.264 58.464 58.200 0.000 0.000 1.175 3 S CB 0.639 63.839 63.200 0.000 0.000 0.961 3 S HN 0.055 8.365 8.310 -0.000 0.000 0.518 4 K N 7.153 127.553 120.400 0.000 0.000 2.026 4 K HA -0.088 4.232 4.320 0.000 0.000 0.208 4 K C -1.594 175.006 176.600 0.000 0.000 1.048 4 K CA 1.078 57.365 56.287 0.000 0.000 0.929 4 K CB -1.002 31.498 32.500 0.000 0.000 0.713 4 K HN 0.010 8.261 8.250 0.000 0.000 0.439 5 P HA 0.007 4.427 4.420 0.001 0.000 0.267 5 P C -1.501 175.800 177.300 0.000 0.000 1.209 5 P CA -0.174 62.926 63.100 0.001 0.000 0.763 5 P CB 0.095 31.796 31.700 0.001 0.000 0.816 6 E N 4.461 124.661 120.200 0.000 0.000 2.406 6 E HA -0.213 4.137 4.350 -0.000 0.000 0.258 6 E C 0.041 176.641 176.600 0.000 0.000 1.043 6 E CA 0.305 56.705 56.400 -0.000 0.000 0.929 6 E CB -1.088 28.612 29.700 -0.000 0.000 0.969 6 E HN 0.030 8.391 8.360 0.000 0.000 0.462 7 K N 3.474 123.874 120.400 -0.000 0.000 2.035 7 K HA -0.442 3.878 4.320 -0.000 0.000 0.469 7 K C -1.094 175.506 176.600 0.001 0.000 1.683 7 K CA 1.082 57.369 56.287 -0.000 0.000 0.931 7 K CB -0.151 32.349 32.500 -0.000 0.000 1.373 7 K HN 0.219 8.469 8.250 -0.000 0.000 0.781 8 R N -0.990 119.511 120.500 0.001 0.000 2.748 8 R HA 0.095 4.436 4.340 0.002 0.000 0.220 8 R C 0.107 176.408 176.300 0.002 0.000 1.404 8 R CA -1.005 55.096 56.100 0.002 0.000 1.039 8 R CB 0.275 30.576 30.300 0.002 0.000 1.904 8 R HN 0.018 8.288 8.270 0.001 0.000 0.529 9 V N -0.643 119.273 119.914 0.003 0.000 3.185 9 V HA -0.152 3.971 4.120 0.004 0.000 0.305 9 V C -0.744 175.353 176.094 0.005 0.000 1.090 9 V CA 0.309 62.612 62.300 0.004 0.000 1.107 9 V CB 0.657 32.483 31.823 0.005 0.000 1.061 9 V HN -0.162 8.030 8.190 0.003 0.000 0.480 10 A N 3.765 126.588 122.820 0.006 0.000 2.384 10 A HA 0.474 4.797 4.320 0.006 0.000 0.312 10 A C -1.510 176.080 177.584 0.010 0.000 1.113 10 A CA -0.540 51.501 52.037 0.006 0.000 0.779 10 A CB 1.275 20.278 19.000 0.004 0.000 1.307 10 A HN 0.041 8.194 8.150 0.006 0.000 0.436 11 S N -0.238 115.469 115.700 0.013 0.000 2.536 11 S HA 0.125 4.608 4.470 0.021 0.000 0.271 11 S C -1.179 173.437 174.600 0.026 0.000 1.134 11 S CA -0.318 57.895 58.200 0.020 0.000 0.897 11 S CB 1.068 64.280 63.200 0.021 0.000 1.094 11 S HN 0.033 8.349 8.310 0.010 0.000 0.473 12 S N 5.530 121.254 115.700 0.040 0.000 2.677 12 S HA 0.507 5.003 4.470 0.044 0.000 0.283 12 S C -1.881 172.786 174.600 0.112 0.000 1.159 12 S CA 0.419 58.651 58.200 0.055 0.000 1.001 12 S CB 0.436 63.656 63.200 0.033 0.000 1.032 12 S HN 0.256 8.591 8.310 0.042 0.000 0.487 13 V N 5.173 125.185 119.914 0.164 0.000 3.258 13 V HA 0.511 4.827 4.120 0.326 0.000 0.299 13 V C -2.085 174.258 176.094 0.415 0.000 1.376 13 V CA -0.460 61.994 62.300 0.257 0.000 1.063 13 V CB 0.918 32.811 31.823 0.116 0.000 1.103 13 V HN -0.007 8.262 8.190 0.131 0.000 0.451 14 F N 3.409 123.359 119.950 -0.000 0.000 3.410 14 F HA 0.605 5.132 4.527 -0.000 0.000 0.328 14 F C -2.148 173.652 175.800 -0.000 0.000 1.099 14 F CA -0.522 57.478 58.000 -0.000 0.000 0.841 14 F CB 0.527 39.527 39.000 -0.000 0.000 1.527 14 F HN 0.361 8.722 8.300 0.103 0.000 0.478 15 I N -2.789 117.697 120.570 -0.139 0.000 3.560 15 I HA 0.708 4.572 4.170 -0.511 0.000 0.308 15 I C -2.211 173.885 176.117 -0.035 0.000 1.202 15 I CA -1.211 59.934 61.300 -0.257 0.000 1.023 15 I CB 2.968 40.905 38.000 -0.106 0.000 1.347 15 I HN 0.785 9.150 8.210 0.260 0.000 0.467 16 T N -0.187 114.350 114.554 -0.028 0.000 2.957 16 T HA 0.166 4.571 4.350 0.092 0.000 0.336 16 T C -1.913 172.796 174.700 0.016 0.000 1.462 16 T CA -0.508 61.618 62.100 0.043 0.000 1.073 16 T CB 1.328 70.232 68.868 0.060 0.000 1.319 16 T HN -0.096 8.104 8.240 -0.067 0.000 0.485 17 L N 5.098 126.338 121.223 0.028 0.000 2.268 17 L HA 0.303 4.647 4.340 0.007 0.000 0.289 17 L C -0.859 176.018 176.870 0.013 0.000 1.064 17 L CA 0.056 54.904 54.840 0.015 0.000 0.824 17 L CB -0.115 41.954 42.059 0.017 0.000 1.202 17 L HN 0.432 8.687 8.230 0.042 0.000 0.433 18 A N 5.764 128.587 122.820 0.005 0.000 2.943 18 A HA 0.388 4.713 4.320 0.008 0.000 0.327 18 A C -2.292 175.292 177.584 0.000 0.000 1.141 18 A CA -2.133 49.906 52.037 0.004 0.000 0.773 18 A CB 0.077 19.079 19.000 0.003 0.000 1.143 18 A HN 0.228 8.377 8.150 -0.001 0.000 0.463 19 P HA 0.165 4.584 4.420 -0.002 0.000 0.271 19 P C -1.919 175.380 177.300 -0.001 0.000 1.238 19 P CA -1.283 61.817 63.100 -0.000 0.000 0.794 19 P CB -0.789 30.912 31.700 0.001 0.000 0.959 20 P HA -0.108 4.311 4.420 -0.003 0.000 0.278 20 P C -0.863 176.437 177.300 -0.000 0.000 1.268 20 P CA -0.234 62.865 63.100 -0.002 0.000 0.813 20 P CB 0.584 32.283 31.700 -0.002 0.000 1.180 21 R N -0.186 120.313 120.500 -0.000 0.000 2.502 21 R HA -0.188 4.152 4.340 0.001 0.000 0.292 21 R C 0.534 176.835 176.300 0.001 0.000 0.998 21 R CA 0.565 56.665 56.100 0.000 0.000 1.056 21 R CB -0.396 29.904 30.300 0.000 0.000 0.939 21 R HN 0.144 8.413 8.270 -0.001 0.000 0.411 22 R N 4.048 124.548 120.500 0.002 0.000 2.585 22 R HA -0.191 4.150 4.340 0.002 0.000 0.275 22 R C -0.521 175.780 176.300 0.001 0.000 1.018 22 R CA 1.260 57.361 56.100 0.002 0.000 1.072 22 R CB 0.343 30.645 30.300 0.002 0.000 0.953 22 R HN 0.053 8.324 8.270 0.002 0.000 0.419 23 D N 1.640 122.040 120.400 0.001 0.000 2.672 23 D HA -0.016 4.624 4.640 0.001 0.000 0.321 23 D C -0.849 175.451 176.300 0.001 0.000 1.496 23 D CA -0.128 53.872 54.000 0.001 0.000 0.901 23 D CB 0.405 41.206 40.800 0.000 0.000 1.441 23 D HN 0.123 8.494 8.370 0.001 0.000 0.423 24 V N 0.000 119.915 119.914 0.001 0.000 2.409 24 V HA 0.000 4.120 4.120 0.001 0.000 0.244 24 V CA 0.000 62.301 62.300 0.001 0.000 1.235 24 V CB 0.000 31.824 31.823 0.001 0.000 1.184 24 V HN 0.000 8.191 8.190 0.001 0.000 0.556