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 3cw2_1_N DATA FIRST_RESID 2 DATA SEQUENCE SSEKEYVEML DRLYSKLPEK GRKEGTQSLP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.637 174.600 0.062 0.000 1.055 2 S CA 0.000 58.222 58.200 0.037 0.000 1.107 2 S CB 0.000 63.215 63.200 0.024 0.000 0.593 3 S N 0.588 116.346 115.700 0.097 0.000 3.041 3 S HA 0.200 4.669 4.470 -0.000 0.000 0.244 3 S C 0.212 174.963 174.600 0.250 0.000 0.837 3 S CA -0.477 57.826 58.200 0.172 0.000 1.206 3 S CB 0.140 63.408 63.200 0.113 0.000 1.218 3 S HN 0.438 nan 8.310 nan 0.000 0.591 4 E N 1.469 121.799 120.200 0.217 0.000 2.413 4 E HA 0.287 4.636 4.350 -0.000 0.000 0.203 4 E C 1.324 178.127 176.600 0.337 0.000 0.957 4 E CA 0.324 56.841 56.400 0.194 0.000 0.950 4 E CB 0.397 30.149 29.700 0.085 0.000 0.957 4 E HN 0.638 nan 8.360 nan 0.000 0.497 5 K N 0.559 121.120 120.400 0.268 0.000 2.443 5 K HA 0.021 4.340 4.320 -0.000 0.000 0.200 5 K C 0.135 176.645 176.600 -0.149 0.000 1.278 5 K CA 0.150 56.522 56.287 0.141 0.000 0.925 5 K CB 0.774 33.307 32.500 0.056 0.000 1.225 5 K HN -0.163 nan 8.250 nan 0.000 0.514 6 E N 1.143 121.286 120.200 -0.095 0.000 2.103 6 E HA 0.159 4.508 4.350 -0.000 0.000 0.254 6 E C -0.663 175.873 176.600 -0.106 0.000 0.940 6 E CA -0.559 55.717 56.400 -0.208 0.000 0.771 6 E CB 0.161 29.804 29.700 -0.095 0.000 1.153 6 E HN 0.250 nan 8.360 nan 0.000 0.428 7 Y N 1.409 121.710 120.300 0.002 0.000 2.603 7 Y HA 0.320 4.870 4.550 0.000 0.000 0.165 7 Y C 1.196 177.096 175.900 0.000 0.000 1.186 7 Y CA -0.407 57.693 58.100 0.001 0.000 1.600 7 Y CB -0.643 37.819 38.460 0.003 0.000 1.092 7 Y HN -0.025 nan 8.280 nan 0.000 0.430 8 V N -0.166 119.944 119.914 0.327 0.000 3.299 8 V HA 0.139 4.259 4.120 -0.000 0.000 0.369 8 V C 0.451 176.591 176.094 0.077 0.000 1.245 8 V CA 0.080 62.479 62.300 0.165 0.000 1.459 8 V CB -1.294 30.636 31.823 0.179 0.000 1.203 8 V HN 0.610 nan 8.190 nan 0.000 0.451 9 E N 2.024 122.199 120.200 -0.042 0.000 2.274 9 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 9 E C 1.666 178.247 176.600 -0.033 0.000 0.996 9 E CA 1.231 57.584 56.400 -0.078 0.000 0.840 9 E CB -0.159 29.442 29.700 -0.164 0.000 0.772 9 E HN 0.858 nan 8.360 nan 0.000 0.491 10 M N -0.898 118.685 119.600 -0.029 0.000 2.561 10 M HA 0.198 4.678 4.480 -0.000 0.000 0.238 10 M C 1.745 178.013 176.300 -0.052 0.000 1.131 10 M CA 0.656 55.935 55.300 -0.035 0.000 1.046 10 M CB -0.465 32.111 32.600 -0.040 0.000 1.532 10 M HN -0.111 nan 8.290 nan 0.000 0.497 11 L N 0.508 121.716 121.223 -0.025 0.000 2.017 11 L HA -0.196 4.143 4.340 -0.000 0.000 0.208 11 L C 2.335 179.172 176.870 -0.054 0.000 1.073 11 L CA 1.667 56.473 54.840 -0.058 0.000 0.745 11 L CB -0.490 41.611 42.059 0.070 0.000 0.894 11 L HN 0.363 nan 8.230 nan 0.000 0.432 12 D N 0.036 120.501 120.400 0.109 0.000 2.144 12 D HA -0.185 4.455 4.640 -0.000 0.000 0.199 12 D C 1.910 178.290 176.300 0.134 0.000 0.984 12 D CA 1.114 55.244 54.000 0.217 0.000 0.834 12 D CB 0.145 41.025 40.800 0.133 0.000 0.955 12 D HN -0.013 nan 8.370 nan 0.000 0.465 13 R N -0.350 120.164 120.500 0.023 0.000 2.320 13 R HA 0.164 4.503 4.340 -0.000 0.000 0.211 13 R C 1.401 177.668 176.300 -0.054 0.000 0.931 13 R CA -0.020 56.080 56.100 -0.000 0.000 1.071 13 R CB -0.203 30.091 30.300 -0.010 0.000 1.025 13 R HN 0.221 nan 8.270 nan 0.000 0.495 14 L N -1.514 119.614 121.223 -0.158 0.000 2.221 14 L HA 0.108 4.448 4.340 -0.000 0.000 0.202 14 L C 1.124 177.859 176.870 -0.226 0.000 1.074 14 L CA 1.459 56.147 54.840 -0.254 0.000 0.795 14 L CB -0.234 41.572 42.059 -0.423 0.000 0.960 14 L HN 0.133 nan 8.230 nan 0.000 0.458 15 Y N -0.157 120.145 120.300 0.004 0.000 2.352 15 Y HA -0.128 4.421 4.550 -0.001 0.000 0.292 15 Y C 2.790 178.691 175.900 0.002 0.000 1.136 15 Y CA 1.067 59.169 58.100 0.004 0.000 1.227 15 Y CB -0.779 37.683 38.460 0.004 0.000 0.991 15 Y HN 0.394 nan 8.280 nan 0.000 0.545 16 S N -0.473 115.303 115.700 0.128 0.000 2.428 16 S HA -0.071 4.398 4.470 -0.000 0.000 0.230 16 S C 1.529 176.153 174.600 0.039 0.000 1.014 16 S CA 0.637 58.882 58.200 0.075 0.000 0.957 16 S CB -0.053 63.180 63.200 0.056 0.000 0.784 16 S HN 0.170 nan 8.310 nan 0.000 0.499 17 K N 0.872 121.282 120.400 0.016 0.000 2.404 17 K HA 0.370 4.689 4.320 -0.000 0.000 0.194 17 K C 1.510 178.112 176.600 0.003 0.000 1.023 17 K CA -0.088 56.200 56.287 0.001 0.000 1.094 17 K CB -0.536 31.953 32.500 -0.017 0.000 0.841 17 K HN 0.352 nan 8.250 nan 0.000 0.523 18 L N 1.614 122.849 121.223 0.020 0.000 2.042 18 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 18 L C -1.275 175.611 176.870 0.027 0.000 1.076 18 L CA 1.830 56.687 54.840 0.029 0.000 0.749 18 L CB -0.998 41.104 42.059 0.071 0.000 0.893 18 L HN 0.118 nan 8.230 nan 0.000 0.432 19 P HA 0.279 nan 4.420 nan 0.000 0.318 19 P C -0.888 176.421 177.300 0.016 0.000 1.315 19 P CA -0.410 62.703 63.100 0.021 0.000 0.821 19 P CB 0.604 32.318 31.700 0.024 0.000 2.031 20 E N -0.134 120.075 120.200 0.014 0.000 3.832 20 E HA 0.089 4.439 4.350 -0.000 0.000 0.250 20 E C -0.789 175.818 176.600 0.012 0.000 1.215 20 E CA -0.082 56.325 56.400 0.011 0.000 1.179 20 E CB 0.125 29.829 29.700 0.007 0.000 1.270 20 E HN 0.577 nan 8.360 nan 0.000 0.405 21 K N -0.323 120.086 120.400 0.016 0.000 3.078 21 K HA -0.298 4.021 4.320 -0.000 0.000 0.261 21 K C 0.586 177.193 176.600 0.012 0.000 0.947 21 K CA 1.230 57.526 56.287 0.015 0.000 0.702 21 K CB -1.985 30.523 32.500 0.012 0.000 1.318 21 K HN 0.639 nan 8.250 nan 0.000 0.473 22 G N 0.656 109.464 108.800 0.013 0.000 2.601 22 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.224 22 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.224 22 G C -0.943 173.962 174.900 0.009 0.000 1.171 22 G CA -0.012 45.095 45.100 0.011 0.000 1.009 22 G HN 0.559 nan 8.290 nan 0.000 0.589 23 R N 0.981 121.485 120.500 0.007 0.000 2.248 23 R HA 0.482 4.822 4.340 -0.000 0.000 0.337 23 R C 1.298 177.601 176.300 0.005 0.000 1.106 23 R CA -0.031 56.072 56.100 0.006 0.000 0.959 23 R CB 0.727 31.030 30.300 0.005 0.000 1.075 23 R HN 0.461 nan 8.270 nan 0.000 0.480 24 K N 2.623 123.026 120.400 0.005 0.000 1.991 24 K HA -0.015 4.305 4.320 -0.000 0.000 0.208 24 K C -0.281 176.321 176.600 0.003 0.000 1.038 24 K CA 1.471 57.761 56.287 0.004 0.000 0.943 24 K CB 0.335 32.838 32.500 0.004 0.000 0.736 24 K HN 0.555 nan 8.250 nan 0.000 0.440 25 E N -0.669 119.533 120.200 0.003 0.000 2.081 25 E HA 0.484 4.834 4.350 -0.000 0.000 0.276 25 E C -0.905 175.697 176.600 0.002 0.000 0.950 25 E CA -0.339 56.062 56.400 0.002 0.000 0.776 25 E CB 1.460 31.161 29.700 0.002 0.000 1.094 25 E HN 0.481 nan 8.360 nan 0.000 0.402 26 G N 2.699 111.501 108.800 0.002 0.000 3.069 26 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.235 26 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.235 26 G C -0.426 174.475 174.900 0.002 0.000 3.841 26 G CA -0.818 44.283 45.100 0.002 0.000 0.498 26 G HN 0.324 nan 8.290 nan 0.000 0.354 27 T N 0.675 115.230 114.554 0.002 0.000 2.824 27 T HA 0.559 4.908 4.350 -0.000 0.000 0.280 27 T C -0.041 174.660 174.700 0.001 0.000 0.995 27 T CA -0.393 61.708 62.100 0.002 0.000 1.009 27 T CB 2.310 71.179 68.868 0.001 0.000 0.955 27 T HN 0.398 nan 8.240 nan 0.000 0.452 28 Q N 2.109 121.910 119.800 0.001 0.000 2.509 28 Q HA 0.382 4.722 4.340 -0.000 0.000 0.236 28 Q C 0.021 176.021 176.000 0.001 0.000 1.073 28 Q CA -0.436 55.368 55.803 0.001 0.000 0.867 28 Q CB 0.203 28.942 28.738 0.001 0.000 1.181 28 Q HN 0.803 nan 8.270 nan 0.000 0.526 29 S N 2.479 118.180 115.700 0.001 0.000 2.937 29 S HA 0.072 4.542 4.470 -0.000 0.000 0.252 29 S C 0.631 175.232 174.600 0.001 0.000 1.022 29 S CA -0.383 57.818 58.200 0.001 0.000 1.079 29 S CB 0.400 63.600 63.200 0.001 0.000 1.035 29 S HN 0.564 nan 8.310 nan 0.000 0.594 30 L N 2.856 124.079 121.223 0.001 0.000 2.062 30 L HA 0.472 4.812 4.340 -0.000 0.000 0.202 30 L C -1.558 175.313 176.870 0.001 0.000 1.079 30 L CA 1.167 56.007 54.840 0.001 0.000 0.755 30 L CB -1.855 40.205 42.059 0.001 0.000 0.913 30 L HN 0.226 nan 8.230 nan 0.000 0.445 31 P HA 0.000 nan 4.420 nan 0.000 0.216 31 P CA 0.000 63.100 63.100 0.001 0.000 0.800 31 P CB 0.000 31.700 31.700 0.001 0.000 0.726