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 1niw_1_D DATA FIRST_RESID 492 DATA SEQUENCE RKKTFKEVAN AVKISASLM 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 492 R HA 0.000 nan 4.340 nan 0.000 0.208 492 R C 0.000 176.305 176.300 0.008 0.000 0.893 492 R CA 0.000 56.104 56.100 0.007 0.000 0.921 492 R CB 0.000 30.304 30.300 0.006 0.000 0.687 493 K N 1.188 121.593 120.400 0.009 0.000 2.368 493 K HA 0.284 4.604 4.320 -0.000 0.000 0.282 493 K C -0.368 176.241 176.600 0.016 0.000 1.035 493 K CA -0.177 56.116 56.287 0.010 0.000 0.973 493 K CB 1.372 33.876 32.500 0.007 0.000 0.957 493 K HN -0.116 nan 8.250 nan 0.000 0.474 494 K N 1.926 122.338 120.400 0.020 0.000 2.202 494 K HA 0.061 4.381 4.320 -0.000 0.000 0.264 494 K C 0.277 176.904 176.600 0.045 0.000 1.010 494 K CA -0.359 55.947 56.287 0.032 0.000 0.940 494 K CB 0.935 33.455 32.500 0.034 0.000 0.983 494 K HN 0.840 nan 8.250 nan 0.000 0.475 495 T N -1.532 113.060 114.554 0.063 0.000 2.881 495 T HA 0.158 4.508 4.350 -0.000 0.000 0.278 495 T C 0.822 175.626 174.700 0.173 0.000 0.982 495 T CA -0.754 61.402 62.100 0.094 0.000 0.989 495 T CB 0.512 69.426 68.868 0.076 0.000 1.058 495 T HN 0.420 nan 8.240 nan 0.000 0.529 496 F N 1.151 121.101 119.950 -0.000 0.000 2.146 496 F HA 0.124 4.651 4.527 -0.000 0.000 0.298 496 F C 2.311 178.111 175.800 -0.000 0.000 1.096 496 F CA 1.088 59.087 58.000 -0.000 0.000 1.275 496 F CB -0.740 38.260 39.000 -0.000 0.000 1.008 496 F HN 0.773 nan 8.300 nan 0.000 0.480 497 K N 0.491 120.928 120.400 0.062 0.000 2.113 497 K HA -0.272 4.047 4.320 -0.000 0.000 0.208 497 K C 2.207 178.787 176.600 -0.032 0.000 1.047 497 K CA 1.903 58.142 56.287 -0.079 0.000 0.928 497 K CB -0.365 32.109 32.500 -0.043 0.000 0.716 497 K HN 0.483 nan 8.250 nan 0.000 0.446 498 E N 0.339 120.556 120.200 0.029 0.000 2.031 498 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 498 E C 1.917 178.539 176.600 0.036 0.000 0.994 498 E CA 1.842 58.258 56.400 0.028 0.000 0.800 498 E CB -0.055 29.668 29.700 0.038 0.000 0.752 498 E HN 0.274 nan 8.360 nan 0.000 0.447 499 V N -0.909 119.055 119.914 0.082 0.000 2.515 499 V HA -0.049 4.071 4.120 -0.000 0.000 0.250 499 V C 2.394 178.531 176.094 0.071 0.000 1.058 499 V CA 1.567 63.922 62.300 0.092 0.000 1.064 499 V CB -0.974 30.936 31.823 0.144 0.000 0.675 499 V HN 0.356 nan 8.190 nan 0.000 0.461 500 A N 0.964 123.803 122.820 0.031 0.000 1.902 500 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 500 A C 2.156 179.702 177.584 -0.064 0.000 1.181 500 A CA 2.021 54.012 52.037 -0.078 0.000 0.623 500 A CB -0.858 17.924 19.000 -0.363 0.000 0.818 500 A HN 0.608 nan 8.150 nan 0.000 0.443 501 N N 0.117 118.782 118.700 -0.057 0.000 2.270 501 N HA -0.044 4.696 4.740 -0.000 0.000 0.181 501 N C 1.870 177.370 175.510 -0.017 0.000 1.016 501 N CA 1.203 54.229 53.050 -0.040 0.000 0.870 501 N CB -0.314 38.150 38.487 -0.037 0.000 0.979 501 N HN 0.468 nan 8.380 nan 0.000 0.431 502 A N 0.640 123.459 122.820 -0.002 0.000 1.930 502 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 502 A C 2.462 180.050 177.584 0.007 0.000 1.175 502 A CA 1.025 53.066 52.037 0.007 0.000 0.627 502 A CB -0.531 18.479 19.000 0.017 0.000 0.815 502 A HN 0.090 nan 8.150 nan 0.000 0.443 503 V N 0.304 120.224 119.914 0.011 0.000 2.379 503 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 503 V C 2.514 178.608 176.094 0.001 0.000 1.044 503 V CA 2.239 64.546 62.300 0.012 0.000 1.036 503 V CB -0.613 31.225 31.823 0.025 0.000 0.664 503 V HN 0.740 nan 8.190 nan 0.000 0.453 504 K N 0.381 120.774 120.400 -0.011 0.000 2.032 504 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 504 K C 2.088 178.682 176.600 -0.010 0.000 1.048 504 K CA 1.949 58.226 56.287 -0.016 0.000 0.927 504 K CB -0.288 32.195 32.500 -0.029 0.000 0.712 504 K HN 0.416 nan 8.250 nan 0.000 0.441 505 I N 0.925 121.490 120.570 -0.008 0.000 2.179 505 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 505 I C 2.303 178.419 176.117 -0.002 0.000 1.088 505 I CA 1.304 62.601 61.300 -0.005 0.000 1.357 505 I CB -0.269 37.729 38.000 -0.004 0.000 1.051 505 I HN 0.189 nan 8.210 nan 0.000 0.409 506 S N 0.859 116.559 115.700 0.001 0.000 2.368 506 S HA -0.160 4.309 4.470 -0.000 0.000 0.225 506 S C 2.144 176.746 174.600 0.002 0.000 1.030 506 S CA 1.343 59.544 58.200 0.003 0.000 0.999 506 S CB -0.382 62.821 63.200 0.006 0.000 0.844 506 S HN 0.551 nan 8.310 nan 0.000 0.459 507 A N 0.979 123.800 122.820 0.002 0.000 2.172 507 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 507 A C 2.129 179.713 177.584 -0.001 0.000 1.154 507 A CA 1.025 53.063 52.037 0.001 0.000 0.701 507 A CB -0.570 18.430 19.000 0.001 0.000 0.789 507 A HN 0.389 nan 8.150 nan 0.000 0.465 508 S N -0.029 115.670 115.700 -0.002 0.000 2.469 508 S HA -0.088 4.382 4.470 -0.000 0.000 0.238 508 S C 1.017 175.616 174.600 -0.002 0.000 0.998 508 S CA 1.115 59.313 58.200 -0.003 0.000 0.957 508 S CB -0.487 62.710 63.200 -0.004 0.000 0.764 508 S HN 0.676 nan 8.310 nan 0.000 0.514 509 L N 0.084 121.307 121.223 -0.000 0.000 2.919 509 L HA 0.495 4.835 4.340 -0.000 0.000 0.242 509 L C -0.169 176.701 176.870 0.000 0.000 1.366 509 L CA 0.243 55.083 54.840 -0.000 0.000 1.212 509 L CB -1.331 40.729 42.059 0.001 0.000 1.604 509 L HN 0.090 nan 8.230 nan 0.000 0.433 510 M N 0.000 119.600 119.600 -0.000 0.000 2.572 510 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 510 M CA 0.000 55.300 55.300 0.000 0.000 0.988 510 M CB 0.000 32.600 32.600 0.001 0.000 1.302 510 M HN 0.000 nan 8.290 nan 0.000 0.411