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 3cxc_1_G DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.079 176.117 -0.063 0.000 1.063 12 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 12 I CB 0.000 37.983 38.000 -0.029 0.000 1.214 13 P HA 0.028 nan 4.420 nan 0.000 0.263 13 P C 0.731 177.927 177.300 -0.173 0.000 1.175 13 P CA 0.640 63.699 63.100 -0.069 0.000 0.761 13 P CB 0.741 32.388 31.700 -0.089 0.000 0.794 14 E N 2.333 122.512 120.200 -0.036 0.000 2.072 14 E HA -0.123 4.227 4.350 0.000 0.000 0.190 14 E C 1.633 178.202 176.600 -0.052 0.000 0.982 14 E CA 0.791 57.172 56.400 -0.032 0.000 0.803 14 E CB -0.287 29.441 29.700 0.047 0.000 0.755 14 E HN 0.706 nan 8.360 nan 0.000 0.453 15 W N 1.971 123.271 121.300 -0.000 0.000 2.387 15 W HA -0.096 4.564 4.660 -0.000 0.000 0.272 15 W C 1.016 177.535 176.519 -0.000 0.000 1.224 15 W CA 0.580 57.925 57.345 -0.000 0.000 1.210 15 W CB -0.416 29.044 29.460 -0.000 0.000 1.125 15 W HN -0.059 nan 8.180 nan 0.000 0.572 16 K N 0.670 120.434 120.400 -1.060 0.000 2.186 16 K HA -0.068 4.252 4.320 0.000 0.000 0.202 16 K C 2.307 178.660 176.600 -0.411 0.000 1.052 16 K CA 1.223 56.924 56.287 -0.976 0.000 0.965 16 K CB -0.141 31.754 32.500 -1.008 0.000 0.746 16 K HN 0.218 nan 8.250 nan 0.000 0.457 17 Q N 0.735 120.367 119.800 -0.280 0.000 2.083 17 Q HA -0.113 4.227 4.340 0.000 0.000 0.198 17 Q C 1.799 177.745 176.000 -0.091 0.000 0.969 17 Q CA 1.131 56.844 55.803 -0.150 0.000 0.838 17 Q CB 0.115 28.790 28.738 -0.105 0.000 0.900 17 Q HN 0.317 nan 8.270 nan 0.000 0.436 18 E N 0.770 120.935 120.200 -0.059 0.000 2.051 18 E HA -0.244 4.106 4.350 0.000 0.000 0.192 18 E C 1.905 178.503 176.600 -0.003 0.000 0.991 18 E CA 1.171 57.566 56.400 -0.007 0.000 0.799 18 E CB 0.040 29.765 29.700 0.042 0.000 0.748 18 E HN 0.220 nan 8.360 nan 0.000 0.449 19 E N 0.768 120.965 120.200 -0.006 0.000 2.038 19 E HA -0.186 4.164 4.350 0.000 0.000 0.195 19 E C 2.041 178.628 176.600 -0.021 0.000 1.000 19 E CA 1.334 57.741 56.400 0.011 0.000 0.803 19 E CB -0.249 29.463 29.700 0.021 0.000 0.750 19 E HN 0.018 nan 8.360 nan 0.000 0.448 20 V N 1.747 121.624 119.914 -0.061 0.000 2.428 20 V HA -0.327 3.793 4.120 0.000 0.000 0.255 20 V C 1.801 177.877 176.094 -0.030 0.000 1.080 20 V CA 2.232 64.500 62.300 -0.053 0.000 1.083 20 V CB -0.629 31.150 31.823 -0.073 0.000 0.665 20 V HN 0.351 nan 8.190 nan 0.000 0.461 21 D N 0.184 120.570 120.400 -0.024 0.000 2.107 21 D HA -0.053 4.587 4.640 0.000 0.000 0.204 21 D C 2.319 178.617 176.300 -0.003 0.000 0.978 21 D CA 1.563 55.556 54.000 -0.012 0.000 0.852 21 D CB -0.377 40.417 40.800 -0.009 0.000 1.008 21 D HN 0.419 nan 8.370 nan 0.000 0.458 22 A N 1.429 124.252 122.820 0.005 0.000 1.927 22 A HA -0.216 4.104 4.320 0.000 0.000 0.220 22 A C 2.402 179.992 177.584 0.009 0.000 1.185 22 A CA 1.336 53.381 52.037 0.012 0.000 0.639 22 A CB -0.969 18.045 19.000 0.024 0.000 0.820 22 A HN 0.231 nan 8.150 nan 0.000 0.451 23 I N -0.616 119.958 120.570 0.007 0.000 2.179 23 I HA -0.220 3.950 4.170 0.000 0.000 0.242 23 I C 2.265 178.382 176.117 0.001 0.000 1.088 23 I CA 1.319 62.622 61.300 0.005 0.000 1.357 23 I CB -0.450 37.550 38.000 0.001 0.000 1.051 23 I HN 0.157 nan 8.210 nan 0.000 0.409 24 V N 0.563 120.475 119.914 -0.004 0.000 2.594 24 V HA -0.246 3.874 4.120 0.000 0.000 0.253 24 V C 2.345 178.438 176.094 -0.002 0.000 1.069 24 V CA 1.636 63.933 62.300 -0.005 0.000 1.082 24 V CB -0.620 31.198 31.823 -0.009 0.000 0.680 24 V HN 0.426 nan 8.190 nan 0.000 0.469 25 E N -0.295 119.905 120.200 0.000 0.000 2.016 25 E HA -0.171 4.179 4.350 0.000 0.000 0.190 25 E C 2.312 178.914 176.600 0.003 0.000 0.985 25 E CA 1.355 57.756 56.400 0.002 0.000 0.802 25 E CB -0.144 29.558 29.700 0.004 0.000 0.762 25 E HN 0.501 nan 8.360 nan 0.000 0.448 26 M N 0.365 119.968 119.600 0.005 0.000 2.213 26 M HA -0.154 4.326 4.480 0.000 0.000 0.263 26 M C 2.233 178.536 176.300 0.004 0.000 1.062 26 M CA 1.164 56.467 55.300 0.005 0.000 1.105 26 M CB -0.226 32.379 32.600 0.008 0.000 1.385 26 M HN 0.170 nan 8.290 nan 0.000 0.417 27 I N -0.195 120.377 120.570 0.003 0.000 2.454 27 I HA -0.251 3.919 4.170 0.000 0.000 0.254 27 I C 2.181 178.299 176.117 0.001 0.000 1.156 27 I CA 1.271 62.572 61.300 0.001 0.000 1.433 27 I CB -0.339 37.661 38.000 -0.001 0.000 1.082 27 I HN 0.380 nan 8.210 nan 0.000 0.432 28 E N 0.321 120.521 120.200 0.000 0.000 2.170 28 E HA -0.059 4.291 4.350 0.000 0.000 0.191 28 E C 1.136 177.736 176.600 0.001 0.000 0.981 28 E CA 0.578 56.978 56.400 0.000 0.000 0.830 28 E CB 0.296 29.996 29.700 -0.000 0.000 0.775 28 E HN 0.481 nan 8.360 nan 0.000 0.470 64 N N 0.096 118.811 118.700 0.025 0.000 2.137 64 N HA -0.218 4.522 4.740 0.000 0.000 0.190 64 N C 1.257 176.771 175.510 0.005 0.000 1.017 64 N CA 2.135 55.194 53.050 0.014 0.000 0.859 64 N CB 0.021 38.517 38.487 0.014 0.000 1.002 64 N HN 0.617 nan 8.380 nan 0.000 0.428 65 T N -0.273 114.283 114.554 0.004 0.000 2.915 65 T HA 0.004 4.354 4.350 0.000 0.000 0.269 65 T C 1.911 176.598 174.700 -0.023 0.000 1.071 65 T CA 0.610 62.704 62.100 -0.009 0.000 1.132 65 T CB -0.272 68.589 68.868 -0.011 0.000 0.878 65 T HN 0.163 nan 8.240 nan 0.000 0.479 66 L N -0.116 121.094 121.223 -0.021 0.000 2.270 66 L HA 0.210 4.550 4.340 0.000 0.000 0.210 66 L C 2.565 179.422 176.870 -0.021 0.000 1.104 66 L CA 0.531 55.349 54.840 -0.036 0.000 0.804 66 L CB -0.498 41.539 42.059 -0.037 0.000 0.937 66 L HN 0.241 nan 8.230 nan 0.000 0.450 67 L N -0.343 120.876 121.223 -0.007 0.000 2.023 67 L HA -0.141 4.199 4.340 0.000 0.000 0.205 67 L C 2.445 179.310 176.870 -0.008 0.000 1.073 67 L CA 1.241 56.078 54.840 -0.004 0.000 0.745 67 L CB -0.626 41.435 42.059 0.003 0.000 0.900 67 L HN 0.224 nan 8.230 nan 0.000 0.435 68 E N 0.035 120.230 120.200 -0.008 0.000 2.147 68 E HA -0.297 4.053 4.350 0.000 0.000 0.199 68 E C 2.190 178.781 176.600 -0.015 0.000 1.005 68 E CA 1.249 57.643 56.400 -0.009 0.000 0.810 68 E CB -0.115 29.580 29.700 -0.009 0.000 0.736 68 E HN 0.223 nan 8.360 nan 0.000 0.460 69 R N 1.020 121.507 120.500 -0.021 0.000 2.075 69 R HA -0.108 4.232 4.340 0.000 0.000 0.230 69 R C 2.179 178.465 176.300 -0.024 0.000 1.140 69 R CA 1.844 57.927 56.100 -0.028 0.000 0.928 69 R CB -0.911 29.364 30.300 -0.043 0.000 0.834 69 R HN 0.157 nan 8.270 nan 0.000 0.429 70 A N 0.787 123.593 122.820 -0.022 0.000 1.892 70 A HA -0.179 4.141 4.320 0.000 0.000 0.218 70 A C 2.327 179.903 177.584 -0.013 0.000 1.188 70 A CA 1.902 53.929 52.037 -0.017 0.000 0.631 70 A CB -0.908 18.084 19.000 -0.013 0.000 0.822 70 A HN 0.373 nan 8.150 nan 0.000 0.447 71 L N -0.387 120.830 121.223 -0.011 0.000 1.990 71 L HA -0.243 4.097 4.340 0.000 0.000 0.213 71 L C 1.731 178.596 176.870 -0.009 0.000 1.072 71 L CA 1.739 56.574 54.840 -0.008 0.000 0.755 71 L CB -0.973 41.082 42.059 -0.006 0.000 0.889 71 L HN 0.353 nan 8.230 nan 0.000 0.432 72 D N 0.279 120.672 120.400 -0.011 0.000 2.420 72 D HA -0.077 4.563 4.640 0.000 0.000 0.233 72 D C 0.203 176.496 176.300 -0.012 0.000 1.017 72 D CA 0.830 54.823 54.000 -0.012 0.000 0.951 72 D CB -0.101 40.691 40.800 -0.014 0.000 0.877 72 D HN 0.438 nan 8.370 nan 0.000 0.528 73 D N 0.000 120.393 120.400 -0.012 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.993 54.000 -0.011 0.000 0.000 73 D CB 0.000 40.792 40.800 -0.014 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000