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 1p83_20_A DATA FIRST_RESID 1 DATA SEQUENCE AKVNIKPLED KILVQANEAE TTTAS 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 1 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 K N 4.410 124.810 120.400 -0.000 0.000 2.184 2 K HA -0.339 4.052 4.320 -0.000 -0.071 0.210 2 K C 0.074 176.674 176.600 -0.000 0.000 1.048 2 K CA 2.691 58.978 56.287 -0.000 0.000 0.931 2 K CB -0.529 31.971 32.500 -0.000 0.000 0.718 2 K HN 0.540 8.790 8.250 -0.000 0.000 0.465 3 V N -0.792 119.122 119.914 -0.000 0.000 2.259 3 V HA -0.389 3.731 4.120 -0.000 0.000 0.226 3 V C 1.531 177.625 176.094 -0.000 0.000 1.016 3 V CA 2.586 64.886 62.300 -0.000 0.000 1.000 3 V CB -0.344 31.479 31.823 -0.000 0.000 0.647 3 V HN -0.418 7.760 8.190 -0.000 0.013 0.466 4 N N -1.201 117.499 118.700 -0.000 0.000 2.073 4 N HA -0.271 4.469 4.740 -0.000 0.000 0.199 4 N C 0.506 176.016 175.510 -0.000 0.000 1.023 4 N CA 2.806 55.855 53.050 -0.000 0.000 0.880 4 N CB 0.258 38.745 38.487 -0.000 0.000 1.052 4 N HN -0.084 8.296 8.380 -0.000 0.000 0.449 5 I N -7.758 112.812 120.570 -0.000 0.000 3.550 5 I HA 0.322 4.492 4.170 -0.000 0.000 0.307 5 I C -2.494 173.623 176.117 -0.000 0.000 1.178 5 I CA -2.326 58.974 61.300 -0.000 0.000 1.001 5 I CB 2.603 40.603 38.000 -0.000 0.000 1.360 5 I HN 0.011 8.137 8.210 -0.000 0.084 0.477 6 K N -0.802 119.598 120.400 -0.000 0.000 2.920 6 K HA 0.422 4.742 4.320 -0.000 0.000 0.175 6 K C -1.793 174.807 176.600 -0.000 0.000 1.099 6 K CA -2.983 53.304 56.287 -0.000 0.000 0.939 6 K CB -0.726 31.774 32.500 -0.000 0.000 1.148 6 K HN 0.144 8.394 8.250 -0.000 0.000 0.613 7 P HA 0.069 4.489 4.420 -0.000 0.000 0.213 7 P C 1.013 178.313 177.300 -0.000 0.000 1.169 7 P CA 1.540 64.640 63.100 -0.000 0.000 0.885 7 P CB 0.514 32.214 31.700 -0.000 0.000 0.779 8 L N -1.002 120.221 121.223 -0.000 0.000 2.079 8 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 8 L C 1.901 178.771 176.870 -0.000 0.000 1.081 8 L CA 3.475 58.315 54.840 -0.000 0.000 0.752 8 L CB -0.964 41.095 42.059 -0.000 0.000 0.896 8 L HN -0.228 8.002 8.230 -0.000 0.000 0.433 9 E N -2.661 117.539 120.200 -0.000 0.000 2.396 9 E HA -0.345 4.005 4.350 -0.000 0.000 0.200 9 E C 0.991 177.591 176.600 -0.000 0.000 1.023 9 E CA 2.544 58.944 56.400 -0.000 0.000 0.857 9 E CB -0.995 28.705 29.700 -0.000 0.000 0.775 9 E HN 0.202 8.554 8.360 -0.000 0.008 0.525 10 D N -2.293 118.107 120.400 -0.000 0.000 2.389 10 D HA 0.154 4.794 4.640 -0.000 0.000 0.206 10 D C 1.157 177.457 176.300 -0.000 0.000 1.055 10 D CA 1.248 55.248 54.000 -0.000 0.000 0.856 10 D CB 1.249 42.049 40.800 -0.000 0.000 0.957 10 D HN 0.041 8.200 8.370 -0.000 0.210 0.509 11 K N -0.985 119.415 120.400 -0.000 0.000 2.348 11 K HA 0.073 4.393 4.320 -0.000 0.000 0.194 11 K C 1.261 177.861 176.600 -0.000 0.000 1.052 11 K CA 1.176 57.463 56.287 -0.000 0.000 1.004 11 K CB 0.889 33.389 32.500 -0.000 0.000 0.873 11 K HN 0.148 8.184 8.250 -0.000 0.214 0.523 12 I N -5.538 115.032 120.570 -0.000 0.000 3.645 12 I HA 0.050 4.220 4.170 -0.000 0.000 0.300 12 I C 0.474 176.591 176.117 -0.000 0.000 1.260 12 I CA 1.199 62.499 61.300 -0.000 0.000 1.365 12 I CB 0.333 38.333 38.000 -0.000 0.000 1.077 12 I HN 0.191 8.301 8.210 -0.000 0.101 0.439 13 L N -0.027 121.196 121.223 -0.000 0.000 2.185 13 L HA -0.053 4.287 4.340 -0.000 0.000 0.198 13 L C 1.603 178.473 176.870 -0.000 0.000 1.079 13 L CA 2.980 57.820 54.840 -0.000 0.000 0.780 13 L CB -0.029 42.030 42.059 -0.000 0.000 0.955 13 L HN -0.445 7.754 8.230 -0.000 0.030 0.462 14 V N -1.076 118.838 119.914 -0.000 0.000 2.592 14 V HA -0.562 3.558 4.120 -0.000 0.000 0.262 14 V C 1.848 177.942 176.094 -0.000 0.000 1.108 14 V CA 4.503 66.803 62.300 -0.000 0.000 1.121 14 V CB -0.356 31.467 31.823 -0.000 0.000 0.689 14 V HN -0.631 7.559 8.190 -0.000 0.000 0.479 15 Q N -0.375 119.425 119.800 -0.000 0.000 2.008 15 Q HA -0.242 4.098 4.340 -0.000 0.000 0.196 15 Q C 1.410 177.410 176.000 -0.000 0.000 0.973 15 Q CA 2.850 58.653 55.803 -0.000 0.000 0.826 15 Q CB -0.569 28.169 28.738 -0.000 0.000 0.894 15 Q HN -0.065 8.156 8.270 -0.000 0.049 0.439 16 A N -2.282 120.538 122.820 -0.000 0.000 2.206 16 A HA -0.080 4.240 4.320 -0.000 0.000 0.211 16 A C 0.781 178.365 177.584 -0.000 0.000 1.158 16 A CA 1.478 53.514 52.037 -0.000 0.000 0.761 16 A CB -0.802 18.198 19.000 -0.000 0.000 0.801 16 A HN -0.397 7.698 8.150 -0.000 0.055 0.473 17 N N -2.860 115.840 118.700 -0.000 0.000 2.402 17 N HA -0.023 4.717 4.740 -0.000 0.000 0.174 17 N C 0.213 175.723 175.510 -0.000 0.000 1.027 17 N CA 1.209 54.259 53.050 -0.000 0.000 0.891 17 N CB 1.366 39.853 38.487 -0.000 0.000 1.016 17 N HN 0.393 8.595 8.380 -0.000 0.178 0.439 18 E N -4.170 116.030 120.200 -0.000 0.000 4.273 18 E HA -0.282 4.068 4.350 -0.000 0.000 0.390 18 E C -1.417 175.183 176.600 -0.000 0.000 0.590 18 E CA 1.417 57.817 56.400 -0.000 0.000 1.435 18 E CB -1.559 28.141 29.700 -0.000 0.000 1.844 18 E HN 0.065 8.223 8.360 -0.000 0.202 0.369 19 A N -5.844 116.976 122.820 -0.000 0.000 4.282 19 A HA -0.208 4.112 4.320 -0.000 0.000 0.168 19 A C -0.544 177.040 177.584 -0.000 0.000 1.137 19 A CA 0.511 52.548 52.037 -0.000 0.000 1.745 19 A CB -1.401 17.599 19.000 -0.000 0.000 0.646 19 A HN 0.216 8.293 8.150 -0.000 0.073 0.648 20 E N -1.853 118.347 120.200 -0.000 0.000 2.025 20 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 20 E C 0.634 177.234 176.600 -0.000 0.000 0.955 20 E CA 1.260 57.660 56.400 -0.000 0.000 0.862 20 E CB 0.270 29.970 29.700 -0.000 0.000 0.837 20 E HN 0.198 8.448 8.360 -0.000 0.110 0.488 21 T N -4.122 110.432 114.554 -0.000 0.000 0.541 21 T HA -0.404 4.125 4.350 -0.000 -0.178 0.774 21 T C -0.007 174.693 174.700 -0.000 0.000 0.992 21 T CA 1.460 63.560 62.100 -0.000 0.000 4.077 21 T CB -1.013 67.855 68.868 -0.000 0.000 2.303 21 T HN -0.290 8.005 8.240 -0.000 -0.055 0.398 22 T N 0.360 114.914 114.554 -0.000 0.000 2.769 22 T HA 0.253 4.603 4.350 -0.000 0.000 0.258 22 T C -0.092 174.608 174.700 -0.000 0.000 1.008 22 T CA -1.302 60.798 62.100 -0.000 0.000 1.021 22 T CB 0.601 69.469 68.868 -0.000 0.000 1.788 22 T HN -0.139 8.101 8.240 -0.000 0.000 0.577 23 T N -2.176 112.378 114.554 -0.000 0.000 2.709 23 T HA -0.073 4.277 4.350 -0.000 0.000 0.345 23 T C -1.643 173.057 174.700 -0.000 0.000 1.086 23 T CA 0.240 62.340 62.100 -0.000 0.000 1.084 23 T CB 0.588 69.456 68.868 -0.000 0.000 1.000 23 T HN 0.092 8.332 8.240 -0.000 0.000 0.549 24 A N 2.460 125.280 122.820 -0.000 0.000 3.339 24 A HA 0.259 4.579 4.320 -0.000 0.000 0.219 24 A C -0.406 177.178 177.584 -0.000 0.000 0.974 24 A CA -0.681 51.356 52.037 -0.000 0.000 1.050 24 A CB 0.204 19.204 19.000 -0.000 0.000 1.271 24 A HN 0.296 8.446 8.150 -0.000 0.000 0.565 25 S N 0.000 115.700 115.700 -0.000 0.000 0.000 25 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 25 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 25 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 25 S HN 0.000 8.310 8.310 -0.000 0.000 0.000