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 3kus_1_D DATA FIRST_RESID 110 DATA SEQUENCE NLNPNAKEFV PGVK 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 110 N HA 0.000 nan 4.740 nan 0.000 0.220 110 N C 0.000 175.509 175.510 -0.001 0.000 1.280 110 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 110 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 111 L N 1.901 123.124 121.223 -0.000 0.000 2.362 111 L HA 0.492 4.819 4.340 -0.023 0.000 0.271 111 L C -0.263 176.609 176.870 0.003 0.000 1.002 111 L CA -0.796 54.044 54.840 0.001 0.000 0.818 111 L CB 2.045 44.104 42.059 -0.000 0.000 1.298 111 L HN 0.412 nan 8.230 nan 0.000 0.420 112 N N 3.693 122.396 118.700 0.005 0.000 2.511 112 N HA 0.322 5.048 4.740 -0.023 0.000 0.249 112 N C -1.753 173.763 175.510 0.009 0.000 0.971 112 N CA -1.973 51.081 53.050 0.007 0.000 0.938 112 N CB 1.546 40.038 38.487 0.008 0.000 1.131 112 N HN 0.289 nan 8.380 nan 0.000 0.505 113 P HA -0.007 nan 4.420 nan 0.000 0.231 113 P C -0.025 177.282 177.300 0.011 0.000 1.158 113 P CA 0.665 63.771 63.100 0.010 0.000 0.763 113 P CB 0.493 32.198 31.700 0.007 0.000 0.805 114 N N -0.049 118.657 118.700 0.011 0.000 2.336 114 N HA 0.115 4.842 4.740 -0.023 0.000 0.189 114 N C 0.737 176.256 175.510 0.015 0.000 1.113 114 N CA 0.001 53.058 53.050 0.012 0.000 0.858 114 N CB -0.059 38.433 38.487 0.009 0.000 0.970 114 N HN 0.126 nan 8.380 nan 0.000 0.471 115 A N 1.104 123.934 122.820 0.018 0.000 2.520 115 A HA 0.014 4.320 4.320 -0.023 0.000 0.235 115 A C 0.704 178.307 177.584 0.030 0.000 1.065 115 A CA -0.120 51.932 52.037 0.024 0.000 0.764 115 A CB 0.270 19.286 19.000 0.026 0.000 1.002 115 A HN 0.212 nan 8.150 nan 0.000 0.502 116 K N 1.177 121.598 120.400 0.035 0.000 2.401 116 K HA 0.052 4.359 4.320 -0.023 0.000 0.278 116 K C 0.358 176.994 176.600 0.059 0.000 1.018 116 K CA 0.117 56.427 56.287 0.038 0.000 0.981 116 K CB 0.307 32.829 32.500 0.036 0.000 0.933 116 K HN 0.779 nan 8.250 nan 0.000 0.477 117 E N 3.532 123.762 120.200 0.048 0.000 2.415 117 E HA -0.072 4.264 4.350 -0.023 0.000 0.263 117 E C -0.953 175.703 176.600 0.093 0.000 0.995 117 E CA -0.226 56.214 56.400 0.067 0.000 0.915 117 E CB 0.368 30.088 29.700 0.033 0.000 0.951 117 E HN 0.390 nan 8.360 nan 0.000 0.449 118 F N 5.028 124.978 119.950 -0.000 0.000 2.443 118 F HA 0.312 4.839 4.527 -0.000 0.000 0.353 118 F C -0.955 174.845 175.800 -0.000 0.000 1.101 118 F CA -0.465 57.535 58.000 -0.000 0.000 1.226 118 F CB 0.789 39.789 39.000 -0.000 0.000 1.140 118 F HN 0.148 nan 8.300 nan 0.000 0.557 119 V N 7.595 126.937 119.914 -0.953 0.000 2.407 119 V HA 0.333 4.439 4.120 -0.023 0.000 0.291 119 V C -2.076 173.380 176.094 -1.064 0.000 1.018 119 V CA -1.680 60.194 62.300 -0.710 0.000 0.842 119 V CB 1.144 32.753 31.823 -0.356 0.000 0.996 119 V HN 0.683 nan 8.190 nan 0.000 0.426 120 P HA 0.261 nan 4.420 nan 0.000 0.269 120 P C 0.454 177.645 177.300 -0.181 0.000 1.209 120 P CA 0.237 63.167 63.100 -0.282 0.000 0.776 120 P CB 0.676 32.401 31.700 0.040 0.000 0.876 121 G N 0.957 109.706 108.800 -0.085 0.000 2.616 121 G HA2 0.407 4.354 3.960 -0.023 0.000 0.268 121 G HA3 0.407 4.354 3.960 -0.023 0.000 0.268 121 G C -0.220 174.667 174.900 -0.022 0.000 1.213 121 G CA -0.685 44.384 45.100 -0.051 0.000 0.926 121 G HN 0.512 nan 8.290 nan 0.000 0.523 122 V N -0.977 118.926 119.914 -0.018 0.000 2.529 122 V HA 0.294 4.400 4.120 -0.023 0.000 0.292 122 V C 0.589 176.685 176.094 0.003 0.000 1.028 122 V CA -1.107 61.188 62.300 -0.009 0.000 1.074 122 V CB 0.391 32.208 31.823 -0.011 0.000 0.958 122 V HN 0.505 nan 8.190 nan 0.000 0.481 123 K N 0.000 120.404 120.400 0.007 0.000 2.780 123 K HA 0.000 4.306 4.320 -0.023 0.000 0.191 123 K CA 0.000 56.295 56.287 0.013 0.000 0.838 123 K CB 0.000 32.508 32.500 0.014 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543