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 3isw_1_C DATA FIRST_RESID 5 DATA SEQUENCE PLEKASVVSK LFFSWTAP 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.301 177.300 0.002 0.000 1.155 5 P CA 0.000 63.101 63.100 0.002 0.000 0.800 5 P CB 0.000 31.701 31.700 0.002 0.000 0.726 6 L N 0.566 121.791 121.223 0.003 0.000 2.858 6 L HA 0.156 4.499 4.340 0.003 0.000 0.251 6 L C 0.188 177.059 176.870 0.003 0.000 1.149 6 L CA -0.377 54.465 54.840 0.003 0.000 0.955 6 L CB 0.320 42.380 42.059 0.003 0.000 1.289 6 L HN 0.353 nan 8.230 nan 0.000 0.542 7 E N 1.618 121.820 120.200 0.003 0.000 2.383 7 E HA 0.158 4.510 4.350 0.003 0.000 0.264 7 E C -0.121 176.481 176.600 0.004 0.000 1.050 7 E CA -0.457 55.945 56.400 0.004 0.000 0.896 7 E CB 0.307 30.010 29.700 0.004 0.000 0.982 7 E HN 0.090 nan 8.360 nan 0.000 0.424 8 K N 0.350 120.752 120.400 0.004 0.000 2.234 8 K HA 0.673 4.995 4.320 0.003 0.000 0.277 8 K C -0.937 175.666 176.600 0.005 0.000 1.038 8 K CA -0.823 55.467 56.287 0.004 0.000 0.888 8 K CB 1.312 33.815 32.500 0.004 0.000 1.091 8 K HN 0.486 nan 8.250 nan 0.000 0.467 9 A N 2.724 125.547 122.820 0.005 0.000 2.330 9 A HA 0.616 4.938 4.320 0.003 0.000 0.327 9 A C -0.761 176.827 177.584 0.006 0.000 1.155 9 A CA -0.698 51.342 52.037 0.006 0.000 0.803 9 A CB 1.105 20.109 19.000 0.006 0.000 1.208 9 A HN 0.901 nan 8.150 nan 0.000 0.477 10 S N 0.468 116.172 115.700 0.007 0.000 2.588 10 S HA 0.699 5.171 4.470 0.003 0.000 0.275 10 S C -0.753 173.853 174.600 0.009 0.000 1.130 10 S CA -0.748 57.457 58.200 0.007 0.000 0.855 10 S CB 1.071 64.275 63.200 0.006 0.000 1.116 10 S HN 0.869 nan 8.310 nan 0.000 0.472 11 V N 1.480 121.399 119.914 0.009 0.000 2.546 11 V HA 0.517 4.639 4.120 0.003 0.000 0.284 11 V C -0.415 175.686 176.094 0.011 0.000 1.050 11 V CA -0.526 61.781 62.300 0.011 0.000 0.981 11 V CB 1.040 32.869 31.823 0.010 0.000 0.990 11 V HN 0.755 nan 8.190 nan 0.000 0.474 12 V N 3.675 123.598 119.914 0.016 0.000 2.443 12 V HA 0.429 4.551 4.120 0.003 0.000 0.293 12 V C -0.067 176.042 176.094 0.025 0.000 1.021 12 V CA -0.246 62.065 62.300 0.018 0.000 0.848 12 V CB 1.734 33.571 31.823 0.023 0.000 0.998 12 V HN 0.900 nan 8.190 nan 0.000 0.424 13 S N 5.194 120.905 115.700 0.017 0.000 2.449 13 S HA 0.633 5.105 4.470 0.003 0.000 0.310 13 S C -0.460 174.148 174.600 0.014 0.000 1.096 13 S CA -0.872 57.342 58.200 0.022 0.000 1.095 13 S CB 1.176 64.384 63.200 0.013 0.000 1.007 13 S HN 0.683 nan 8.310 nan 0.000 0.474 14 K N 2.265 122.693 120.400 0.047 0.000 2.318 14 K HA 0.648 4.970 4.320 0.003 0.000 0.249 14 K C -1.326 175.315 176.600 0.069 0.000 0.942 14 K CA -0.769 55.526 56.287 0.013 0.000 0.808 14 K CB 2.160 34.714 32.500 0.090 0.000 1.189 14 K HN 0.397 nan 8.250 nan 0.000 0.428 15 L N 2.357 123.544 121.223 -0.060 0.000 2.409 15 L HA 0.604 4.946 4.340 0.003 0.000 0.262 15 L C -1.719 175.104 176.870 -0.078 0.000 0.992 15 L CA -0.841 54.049 54.840 0.084 0.000 0.817 15 L CB 1.567 43.664 42.059 0.062 0.000 1.350 15 L HN 0.557 nan 8.230 nan 0.000 0.411 16 F N 2.332 122.354 119.950 0.119 0.000 2.603 16 F HA 0.525 5.054 4.527 0.003 0.000 0.317 16 F C -0.811 175.139 175.800 0.251 0.000 1.066 16 F CA -0.699 57.392 58.000 0.150 0.000 0.941 16 F CB 2.071 41.124 39.000 0.089 0.000 1.291 16 F HN 0.179 nan 8.300 nan 0.000 0.472 17 F N 1.527 121.654 119.950 0.295 0.000 2.831 17 F HA 0.586 5.114 4.527 0.003 0.000 0.346 17 F C -1.085 174.944 175.800 0.381 0.000 1.224 17 F CA -0.358 57.814 58.000 0.286 0.000 1.048 17 F CB 1.079 40.218 39.000 0.232 0.000 1.339 17 F HN 0.346 nan 8.300 nan 0.000 0.514 18 S N 4.891 120.543 115.700 -0.080 0.000 2.537 18 S HA 0.771 5.243 4.470 0.003 0.000 0.301 18 S C -1.222 173.285 174.600 -0.155 0.000 1.092 18 S CA -0.667 57.484 58.200 -0.083 0.000 1.048 18 S CB 1.494 64.625 63.200 -0.115 0.000 1.053 18 S HN 0.763 nan 8.310 nan 0.000 0.501 19 W N 0.101 121.295 121.300 -0.176 0.000 2.940 19 W HA 0.811 5.471 4.660 0.001 0.000 0.394 19 W C -1.105 175.391 176.519 -0.038 0.000 1.155 19 W CA -0.784 56.480 57.345 -0.135 0.000 1.165 19 W CB 0.760 30.207 29.460 -0.022 0.000 1.492 19 W HN 0.552 nan 8.180 nan 0.000 0.593 20 T N -0.207 114.448 114.554 0.169 0.000 2.865 20 T HA 0.536 4.888 4.350 0.003 0.000 0.294 20 T C 0.709 175.502 174.700 0.156 0.000 1.119 20 T CA 0.130 62.257 62.100 0.045 0.000 1.007 20 T CB 1.411 70.308 68.868 0.048 0.000 1.225 20 T HN 0.898 nan 8.240 nan 0.000 0.515 21 A N 2.426 125.287 122.820 0.068 0.000 1.904 21 A HA 0.236 4.558 4.320 0.003 0.000 0.207 21 A C -0.885 176.762 177.584 0.105 0.000 1.231 21 A CA 0.945 53.032 52.037 0.084 0.000 0.655 21 A CB -2.148 16.873 19.000 0.036 0.000 0.875 21 A HN 0.754 nan 8.150 nan 0.000 0.478 22 P HA 0.000 nan 4.420 nan 0.000 0.000 22 P CA 0.000 63.135 63.100 0.059 0.000 0.000 22 P CB 0.000 31.724 31.700 0.040 0.000 0.000