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_B 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 0.009 0.000 0.893 492 R CA 0.000 56.105 56.100 0.008 0.000 0.921 492 R CB 0.000 30.304 30.300 0.007 0.000 0.687 493 K N 2.244 122.650 120.400 0.009 0.000 2.218 493 K HA 0.196 4.516 4.320 0.000 0.000 0.276 493 K C -0.756 175.852 176.600 0.015 0.000 1.022 493 K CA -0.366 55.926 56.287 0.009 0.000 0.946 493 K CB 0.943 33.447 32.500 0.006 0.000 1.000 493 K HN 0.009 nan 8.250 nan 0.000 0.468 494 K N 1.918 122.327 120.400 0.016 0.000 2.326 494 K HA 0.073 4.393 4.320 0.000 0.000 0.275 494 K C 0.379 177.001 176.600 0.037 0.000 1.018 494 K CA -0.040 56.263 56.287 0.027 0.000 0.962 494 K CB 0.700 33.215 32.500 0.026 0.000 0.953 494 K HN 0.737 nan 8.250 nan 0.000 0.475 495 T N -1.772 112.818 114.554 0.060 0.000 2.950 495 T HA 0.313 4.663 4.350 0.000 0.000 0.288 495 T C 0.971 175.774 174.700 0.172 0.000 1.035 495 T CA -0.806 61.349 62.100 0.091 0.000 1.028 495 T CB 0.660 69.575 68.868 0.078 0.000 1.109 495 T HN 0.295 nan 8.240 nan 0.000 0.514 496 F N 1.330 121.280 119.950 -0.000 0.000 2.102 496 F HA 0.062 4.589 4.527 -0.000 0.000 0.298 496 F C 2.290 178.090 175.800 -0.000 0.000 1.105 496 F CA 1.245 59.245 58.000 -0.000 0.000 1.239 496 F CB -0.707 38.293 39.000 -0.000 0.000 0.991 496 F HN 0.815 nan 8.300 nan 0.000 0.474 497 K N 0.442 120.913 120.400 0.118 0.000 2.020 497 K HA -0.287 4.033 4.320 0.000 0.000 0.212 497 K C 2.195 178.802 176.600 0.012 0.000 1.050 497 K CA 2.104 58.377 56.287 -0.024 0.000 0.929 497 K CB -0.465 32.027 32.500 -0.013 0.000 0.714 497 K HN 0.401 nan 8.250 nan 0.000 0.443 498 E N -0.083 120.148 120.200 0.053 0.000 2.038 498 E HA -0.181 4.169 4.350 0.000 0.000 0.195 498 E C 1.947 178.582 176.600 0.058 0.000 1.000 498 E CA 1.493 57.919 56.400 0.044 0.000 0.803 498 E CB 0.057 29.784 29.700 0.045 0.000 0.750 498 E HN 0.183 nan 8.360 nan 0.000 0.448 499 V N 0.956 120.934 119.914 0.106 0.000 2.358 499 V HA -0.242 3.878 4.120 0.000 0.000 0.246 499 V C 2.366 178.533 176.094 0.121 0.000 1.047 499 V CA 1.768 64.140 62.300 0.120 0.000 1.035 499 V CB -0.522 31.396 31.823 0.159 0.000 0.658 499 V HN 0.462 nan 8.190 nan 0.000 0.452 500 A N -0.006 122.889 122.820 0.125 0.000 1.898 500 A HA -0.212 4.108 4.320 0.000 0.000 0.216 500 A C 2.065 179.641 177.584 -0.012 0.000 1.181 500 A CA 1.870 53.921 52.037 0.022 0.000 0.620 500 A CB -0.610 18.248 19.000 -0.235 0.000 0.819 500 A HN 0.586 nan 8.150 nan 0.000 0.442 501 N N 0.335 119.024 118.700 -0.019 0.000 2.244 501 N HA -0.091 4.649 4.740 0.000 0.000 0.183 501 N C 1.900 177.411 175.510 0.001 0.000 1.016 501 N CA 1.320 54.359 53.050 -0.017 0.000 0.866 501 N CB -0.412 38.065 38.487 -0.018 0.000 0.980 501 N HN 0.473 nan 8.380 nan 0.000 0.430 502 A N 0.728 123.558 122.820 0.017 0.000 1.902 502 A HA -0.082 4.238 4.320 0.000 0.000 0.217 502 A C 2.483 180.078 177.584 0.019 0.000 1.181 502 A CA 1.229 53.277 52.037 0.019 0.000 0.623 502 A CB -0.659 18.358 19.000 0.028 0.000 0.818 502 A HN 0.109 nan 8.150 nan 0.000 0.443 503 V N 0.324 120.253 119.914 0.026 0.000 2.453 503 V HA -0.220 3.900 4.120 0.000 0.000 0.247 503 V C 2.509 178.610 176.094 0.012 0.000 1.048 503 V CA 2.187 64.501 62.300 0.025 0.000 1.049 503 V CB -0.600 31.248 31.823 0.041 0.000 0.672 503 V HN 0.710 nan 8.190 nan 0.000 0.457 504 K N 0.357 120.759 120.400 0.002 0.000 2.057 504 K HA -0.160 4.160 4.320 0.000 0.000 0.207 504 K C 2.123 178.721 176.600 -0.003 0.000 1.049 504 K CA 1.750 58.033 56.287 -0.006 0.000 0.931 504 K CB -0.220 32.269 32.500 -0.018 0.000 0.714 504 K HN 0.411 nan 8.250 nan 0.000 0.440 505 I N 1.011 121.581 120.570 -0.001 0.000 2.113 505 I HA -0.276 3.894 4.170 0.000 0.000 0.238 505 I C 2.332 178.451 176.117 0.003 0.000 1.070 505 I CA 1.345 62.645 61.300 0.000 0.000 1.332 505 I CB -0.319 37.682 38.000 0.002 0.000 1.044 505 I HN 0.162 nan 8.210 nan 0.000 0.402 506 S N 0.800 116.503 115.700 0.006 0.000 2.383 506 S HA -0.173 4.297 4.470 0.000 0.000 0.229 506 S C 2.060 176.664 174.600 0.006 0.000 1.030 506 S CA 1.368 59.572 58.200 0.007 0.000 1.002 506 S CB -0.376 62.830 63.200 0.010 0.000 0.829 506 S HN 0.561 nan 8.310 nan 0.000 0.467 507 A N 1.429 124.253 122.820 0.006 0.000 2.206 507 A HA 0.042 4.363 4.320 0.000 0.000 0.211 507 A C 2.128 179.714 177.584 0.002 0.000 1.158 507 A CA 1.164 53.204 52.037 0.005 0.000 0.761 507 A CB -0.600 18.404 19.000 0.005 0.000 0.801 507 A HN 0.567 nan 8.150 nan 0.000 0.473 508 S N -0.261 115.440 115.700 0.001 0.000 2.515 508 S HA 0.050 4.520 4.470 0.000 0.000 0.231 508 S C 1.313 175.913 174.600 0.001 0.000 0.987 508 S CA 0.557 58.757 58.200 -0.000 0.000 0.936 508 S CB -0.578 62.621 63.200 -0.001 0.000 0.766 508 S HN 0.479 nan 8.310 nan 0.000 0.528 509 L N 0.641 121.865 121.223 0.002 0.000 2.675 509 L HA 0.255 4.595 4.340 0.000 0.000 0.239 509 L C 0.731 177.602 176.870 0.002 0.000 1.151 509 L CA 0.106 54.947 54.840 0.002 0.000 0.905 509 L CB -0.675 41.385 42.059 0.003 0.000 1.057 509 L HN 0.406 nan 8.230 nan 0.000 0.435 510 M N 0.000 119.601 119.600 0.002 0.000 2.572 510 M HA 0.000 4.480 4.480 0.000 0.000 0.227 510 M CA 0.000 55.301 55.300 0.002 0.000 0.988 510 M CB 0.000 32.601 32.600 0.002 0.000 1.302 510 M HN 0.000 nan 8.290 nan 0.000 0.411