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 3kj1_1_B DATA FIRST_RESID 1 DATA SEQUENCE RPEIWAAQEL RRIGDEFNAY YR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.365 176.300 0.108 0.000 0.893 1 R CA 0.000 56.136 56.100 0.060 0.000 0.921 1 R CB 0.000 30.333 30.300 0.055 0.000 0.687 2 P HA -0.052 nan 4.420 nan 0.000 0.220 2 P C 0.298 177.729 177.300 0.218 0.000 1.148 2 P CA 1.031 64.233 63.100 0.170 0.000 0.803 2 P CB 0.333 32.095 31.700 0.103 0.000 0.782 3 E N -0.750 119.527 120.200 0.129 0.000 2.112 3 E HA -0.057 4.292 4.350 -0.003 0.000 0.190 3 E C 1.982 178.628 176.600 0.078 0.000 0.979 3 E CA 0.649 57.103 56.400 0.090 0.000 0.814 3 E CB -0.363 29.369 29.700 0.053 0.000 0.762 3 E HN 0.255 nan 8.360 nan 0.000 0.460 4 I N 0.032 120.659 120.570 0.095 0.000 2.252 4 I HA -0.223 3.945 4.170 -0.003 0.000 0.245 4 I C 2.278 178.455 176.117 0.100 0.000 1.102 4 I CA 0.942 62.289 61.300 0.078 0.000 1.385 4 I CB -0.222 37.827 38.000 0.081 0.000 1.064 4 I HN 0.284 nan 8.210 nan 0.000 0.414 5 W N 1.896 123.196 121.300 -0.001 0.000 2.381 5 W HA -0.171 4.488 4.660 -0.002 0.000 0.301 5 W C 2.519 179.037 176.519 -0.001 0.000 1.205 5 W CA 1.690 59.035 57.345 -0.000 0.000 1.285 5 W CB -0.185 29.274 29.460 -0.001 0.000 1.133 5 W HN 0.069 nan 8.180 nan 0.000 0.521 6 A N 0.860 123.612 122.820 -0.113 0.000 1.902 6 A HA -0.063 4.255 4.320 -0.003 0.000 0.217 6 A C 2.120 179.517 177.584 -0.312 0.000 1.181 6 A CA 2.569 54.398 52.037 -0.347 0.000 0.623 6 A CB -1.514 17.451 19.000 -0.059 0.000 0.818 6 A HN 0.427 nan 8.150 nan 0.000 0.443 7 A N -1.011 121.709 122.820 -0.167 0.000 1.902 7 A HA -0.216 4.102 4.320 -0.003 0.000 0.217 7 A C 2.170 179.655 177.584 -0.165 0.000 1.181 7 A CA 1.811 53.770 52.037 -0.131 0.000 0.623 7 A CB -0.613 18.349 19.000 -0.064 0.000 0.818 7 A HN 0.623 nan 8.150 nan 0.000 0.443 8 Q N -0.986 118.702 119.800 -0.187 0.000 2.096 8 Q HA -0.261 4.078 4.340 -0.003 0.000 0.204 8 Q C 2.071 177.919 176.000 -0.253 0.000 0.982 8 Q CA 2.020 57.717 55.803 -0.176 0.000 0.850 8 Q CB -0.100 28.555 28.738 -0.138 0.000 0.901 8 Q HN 0.711 nan 8.270 nan 0.000 0.422 9 E N 0.032 119.954 120.200 -0.463 0.000 2.047 9 E HA -0.138 4.210 4.350 -0.003 0.000 0.191 9 E C 1.783 178.216 176.600 -0.277 0.000 0.987 9 E CA 1.053 57.173 56.400 -0.465 0.000 0.799 9 E CB -0.171 29.015 29.700 -0.856 0.000 0.752 9 E HN 0.367 nan 8.360 nan 0.000 0.449 10 L N 0.075 121.143 121.223 -0.257 0.000 2.093 10 L HA -0.085 4.254 4.340 -0.003 0.000 0.208 10 L C 2.784 179.587 176.870 -0.112 0.000 1.085 10 L CA 1.259 55.999 54.840 -0.166 0.000 0.755 10 L CB -0.365 41.606 42.059 -0.147 0.000 0.904 10 L HN 0.112 nan 8.230 nan 0.000 0.435 11 R N 0.323 120.759 120.500 -0.106 0.000 2.081 11 R HA -0.194 4.145 4.340 -0.003 0.000 0.235 11 R C 2.484 178.759 176.300 -0.042 0.000 1.131 11 R CA 1.452 57.515 56.100 -0.062 0.000 0.960 11 R CB -0.149 30.118 30.300 -0.056 0.000 0.856 11 R HN 0.223 nan 8.270 nan 0.000 0.436 12 R N 0.494 120.959 120.500 -0.060 0.000 2.080 12 R HA -0.148 4.190 4.340 -0.003 0.000 0.236 12 R C 2.235 178.533 176.300 -0.004 0.000 1.137 12 R CA 2.032 58.113 56.100 -0.031 0.000 0.943 12 R CB -0.344 29.928 30.300 -0.046 0.000 0.846 12 R HN 0.277 nan 8.270 nan 0.000 0.431 13 I N -0.007 120.547 120.570 -0.027 0.000 2.252 13 I HA -0.135 4.033 4.170 -0.003 0.000 0.245 13 I C 2.496 178.642 176.117 0.049 0.000 1.102 13 I CA 1.302 62.604 61.300 0.003 0.000 1.385 13 I CB -0.523 37.444 38.000 -0.055 0.000 1.064 13 I HN 0.417 nan 8.210 nan 0.000 0.414 14 G N 0.459 109.264 108.800 0.009 0.000 2.446 14 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.217 14 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.217 14 G C 1.280 176.242 174.900 0.104 0.000 1.168 14 G CA 1.005 46.129 45.100 0.039 0.000 0.771 14 G HN 0.271 nan 8.290 nan 0.000 0.551 15 D N -0.045 120.399 120.400 0.073 0.000 2.183 15 D HA -0.055 4.584 4.640 -0.003 0.000 0.203 15 D C 2.247 178.615 176.300 0.114 0.000 0.969 15 D CA 0.788 54.836 54.000 0.081 0.000 0.842 15 D CB -0.184 40.644 40.800 0.046 0.000 0.957 15 D HN 0.542 nan 8.370 nan 0.000 0.484 16 E N -0.200 120.074 120.200 0.125 0.000 2.051 16 E HA -0.189 4.160 4.350 -0.003 0.000 0.192 16 E C 1.938 178.664 176.600 0.210 0.000 0.991 16 E CA 0.710 57.194 56.400 0.141 0.000 0.799 16 E CB -0.245 29.530 29.700 0.125 0.000 0.748 16 E HN 0.234 nan 8.360 nan 0.000 0.449 17 F N 1.103 121.107 119.950 0.091 0.000 2.186 17 F HA -0.126 4.401 4.527 -0.001 0.000 0.299 17 F C 2.295 178.249 175.800 0.257 0.000 1.090 17 F CA 1.554 59.656 58.000 0.170 0.000 1.307 17 F CB -0.094 38.971 39.000 0.108 0.000 1.019 17 F HN 0.118 nan 8.300 nan 0.000 0.489 18 N N 0.206 119.088 118.700 0.303 0.000 2.058 18 N HA -0.190 4.548 4.740 -0.003 0.000 0.191 18 N C 1.877 177.488 175.510 0.168 0.000 1.037 18 N CA 1.548 54.725 53.050 0.212 0.000 0.848 18 N CB -0.364 38.205 38.487 0.137 0.000 1.021 18 N HN 0.213 nan 8.380 nan 0.000 0.422 19 A N -0.677 122.221 122.820 0.131 0.000 1.940 19 A HA -0.197 4.122 4.320 -0.003 0.000 0.219 19 A C 2.127 179.741 177.584 0.050 0.000 1.176 19 A CA 1.359 53.442 52.037 0.078 0.000 0.631 19 A CB -1.207 17.832 19.000 0.066 0.000 0.814 19 A HN 0.580 nan 8.150 nan 0.000 0.446 20 Y N -1.110 119.144 120.300 -0.077 0.000 2.128 20 Y HA -0.269 4.280 4.550 -0.002 0.000 0.284 20 Y C 2.031 177.750 175.900 -0.301 0.000 1.154 20 Y CA 2.231 60.188 58.100 -0.238 0.000 1.149 20 Y CB -0.382 37.826 38.460 -0.419 0.000 0.976 20 Y HN 0.408 nan 8.280 nan 0.000 0.505 21 Y N -0.188 120.076 120.300 -0.059 0.000 2.517 21 Y HA 0.143 4.691 4.550 -0.002 0.000 0.281 21 Y C 1.277 177.132 175.900 -0.076 0.000 1.125 21 Y CA 0.967 59.015 58.100 -0.087 0.000 1.283 21 Y CB 0.209 38.666 38.460 -0.005 0.000 1.042 21 Y HN 0.024 nan 8.280 nan 0.000 0.547 22 R N 0.000 120.539 120.500 0.066 0.000 2.786 22 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 22 R CA 0.000 56.109 56.100 0.015 0.000 0.921 22 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 22 R HN 0.000 nan 8.270 nan 0.000 0.535