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 3cre_1_C DATA FIRST_RESID 1 DATA SEQUENCE GSFLPNSEQQ KSVDIVFSS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.868 174.900 -0.054 0.000 0.946 1 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 2 S N 0.561 116.176 115.700 -0.143 0.000 2.636 2 S HA 0.809 5.279 4.470 0.000 0.000 0.266 2 S C -2.298 172.177 174.600 -0.208 0.000 1.116 2 S CA -0.644 57.534 58.200 -0.037 0.000 0.893 2 S CB 0.618 63.833 63.200 0.025 0.000 1.171 2 S HN 0.898 nan 8.310 nan 0.000 0.482 3 F N 1.158 121.108 119.950 0.000 0.000 2.557 3 F HA 0.591 5.118 4.527 0.000 0.000 0.316 3 F C -0.996 174.805 175.800 0.000 0.000 1.141 3 F CA -0.567 57.434 58.000 0.000 0.000 0.922 3 F CB 1.769 40.769 39.000 0.001 0.000 1.194 3 F HN 0.333 nan 8.300 nan 0.000 0.443 4 L N 6.552 127.865 121.223 0.151 0.000 2.282 4 L HA 0.361 4.702 4.340 0.000 0.000 0.287 4 L C -1.358 175.567 176.870 0.091 0.000 1.075 4 L CA -1.852 53.044 54.840 0.094 0.000 0.839 4 L CB 0.384 42.472 42.059 0.048 0.000 1.219 4 L HN 0.297 nan 8.230 nan 0.000 0.434 5 P HA -0.192 nan 4.420 nan 0.000 0.217 5 P C 0.802 178.126 177.300 0.040 0.000 1.148 5 P CA 1.195 64.326 63.100 0.052 0.000 0.828 5 P CB 0.217 31.936 31.700 0.031 0.000 0.783 6 N N 0.740 119.461 118.700 0.034 0.000 2.144 6 N HA -0.167 4.573 4.740 0.000 0.000 0.195 6 N C 1.323 176.849 175.510 0.026 0.000 1.006 6 N CA 2.103 55.168 53.050 0.026 0.000 0.880 6 N CB -1.199 37.301 38.487 0.022 0.000 1.018 6 N HN 0.368 nan 8.380 nan 0.000 0.443 7 S N -1.263 114.459 115.700 0.035 0.000 2.588 7 S HA 0.149 4.619 4.470 0.000 0.000 0.245 7 S C 0.016 174.642 174.600 0.045 0.000 1.021 7 S CA -0.721 57.499 58.200 0.033 0.000 1.006 7 S CB -0.106 63.111 63.200 0.027 0.000 0.830 7 S HN 0.273 nan 8.310 nan 0.000 0.468 8 E N 2.099 122.328 120.200 0.048 0.000 1.865 8 E HA 0.127 4.477 4.350 0.000 0.000 0.269 8 E C -0.486 176.132 176.600 0.031 0.000 1.177 8 E CA -0.112 56.317 56.400 0.048 0.000 0.932 8 E CB 0.217 29.943 29.700 0.043 0.000 1.066 8 E HN 0.557 nan 8.360 nan 0.000 0.405 9 Q N 2.981 122.798 119.800 0.029 0.000 2.245 9 Q HA 0.232 4.572 4.340 0.000 0.000 0.256 9 Q C -0.652 175.358 176.000 0.016 0.000 0.942 9 Q CA -0.561 55.253 55.803 0.020 0.000 0.896 9 Q CB 2.264 31.013 28.738 0.017 0.000 1.272 9 Q HN 0.513 nan 8.270 nan 0.000 0.442 10 Q N 1.857 121.664 119.800 0.012 0.000 2.226 10 Q HA 0.490 4.830 4.340 0.000 0.000 0.256 10 Q C -1.401 174.604 176.000 0.008 0.000 0.962 10 Q CA -0.628 55.181 55.803 0.009 0.000 0.887 10 Q CB 1.182 29.924 28.738 0.007 0.000 1.282 10 Q HN 0.351 nan 8.270 nan 0.000 0.449 11 K N 0.754 121.158 120.400 0.007 0.000 2.561 11 K HA 0.438 4.758 4.320 0.000 0.000 0.254 11 K C -2.057 174.545 176.600 0.004 0.000 0.942 11 K CA -0.267 56.022 56.287 0.005 0.000 0.818 11 K CB 2.069 34.572 32.500 0.005 0.000 1.306 11 K HN 0.558 nan 8.250 nan 0.000 0.435 12 S N 1.521 117.222 115.700 0.002 0.000 2.549 12 S HA 0.818 5.288 4.470 0.000 0.000 0.280 12 S C -1.328 173.271 174.600 -0.003 0.000 1.109 12 S CA -0.559 57.641 58.200 0.001 0.000 0.905 12 S CB 1.666 64.867 63.200 0.002 0.000 1.081 12 S HN 0.721 nan 8.310 nan 0.000 0.477 13 V N -1.036 118.875 119.914 -0.005 0.000 3.114 13 V HA 0.686 4.806 4.120 0.000 0.000 0.308 13 V C -1.818 174.269 176.094 -0.012 0.000 1.168 13 V CA -1.047 61.246 62.300 -0.011 0.000 1.015 13 V CB 2.215 34.029 31.823 -0.016 0.000 1.050 13 V HN 0.732 nan 8.190 nan 0.000 0.433 14 D N 3.640 124.029 120.400 -0.017 0.000 2.329 14 D HA 0.524 5.164 4.640 0.000 0.000 0.232 14 D C -0.339 175.937 176.300 -0.038 0.000 1.088 14 D CA -0.071 53.918 54.000 -0.017 0.000 0.835 14 D CB 1.880 42.673 40.800 -0.012 0.000 1.078 14 D HN 0.428 nan 8.370 nan 0.000 0.495 15 I N 1.643 122.184 120.570 -0.048 0.000 2.499 15 I HA 0.320 4.490 4.170 0.000 0.000 0.296 15 I C 0.329 176.384 176.117 -0.103 0.000 0.992 15 I CA -0.831 60.401 61.300 -0.114 0.000 1.297 15 I CB 1.561 39.475 38.000 -0.143 0.000 1.410 15 I HN 0.033 nan 8.210 nan 0.000 0.507 16 V N 5.979 125.791 119.914 -0.168 0.000 2.509 16 V HA 0.302 4.422 4.120 0.000 0.000 0.289 16 V C -0.561 175.448 176.094 -0.143 0.000 1.026 16 V CA -0.606 61.647 62.300 -0.078 0.000 0.872 16 V CB 1.324 33.130 31.823 -0.029 0.000 1.017 16 V HN 0.358 nan 8.190 nan 0.000 0.436 17 F N 2.102 122.053 119.950 0.001 0.000 2.456 17 F HA 0.441 4.968 4.527 0.000 0.000 0.358 17 F C 1.271 177.071 175.800 0.001 0.000 1.095 17 F CA 0.446 58.446 58.000 0.001 0.000 1.216 17 F CB 1.074 40.075 39.000 0.001 0.000 1.125 17 F HN 0.418 nan 8.300 nan 0.000 0.549 18 S N 1.454 117.247 115.700 0.156 0.000 2.669 18 S HA 0.786 5.256 4.470 0.000 0.000 0.270 18 S C -0.219 174.436 174.600 0.092 0.000 1.225 18 S CA -0.529 57.727 58.200 0.094 0.000 0.991 18 S CB 1.538 64.770 63.200 0.053 0.000 0.987 18 S HN 0.777 nan 8.310 nan 0.000 0.552 19 S N 0.000 115.735 115.700 0.058 0.000 2.498 19 S HA 0.000 4.470 4.470 0.000 0.000 0.327 19 S CA 0.000 58.225 58.200 0.042 0.000 1.107 19 S CB 0.000 63.223 63.200 0.038 0.000 0.593 19 S HN 0.000 nan 8.310 nan 0.000 0.517