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 1bon_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVDEcCLRP cSVDVLLSYC 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 3.982 3.960 0.036 0.000 0.244 1 G C 0.000 174.942 174.900 0.070 0.000 0.946 1 G CA 0.000 45.135 45.100 0.058 0.000 0.502 2 I N 3.422 124.022 120.570 0.051 0.000 3.291 2 I HA -0.110 4.087 4.170 0.044 0.000 0.279 2 I C 0.118 176.178 176.117 -0.094 0.000 1.294 2 I CA 0.556 61.821 61.300 -0.058 0.000 1.428 2 I CB 0.565 38.379 38.000 -0.310 0.000 1.070 2 I HN 0.361 8.599 8.210 0.047 0.000 0.478 3 V N 1.529 121.415 119.914 -0.045 0.000 2.343 3 V HA -0.370 3.713 4.120 -0.062 0.000 0.247 3 V C -0.471 175.606 176.094 -0.028 0.000 1.051 3 V CA 2.862 65.137 62.300 -0.042 0.000 1.036 3 V CB -0.022 31.787 31.823 -0.023 0.000 0.654 3 V HN -0.138 7.966 8.190 -0.019 0.074 0.451 4 D N -4.758 115.637 120.400 -0.007 0.000 2.338 4 D HA -0.193 4.445 4.640 -0.003 0.000 0.239 4 D C 0.608 176.912 176.300 0.006 0.000 1.095 4 D CA 2.010 56.012 54.000 0.002 0.000 0.888 4 D CB -0.408 40.400 40.800 0.013 0.000 0.899 4 D HN -0.376 7.995 8.370 0.002 0.000 0.525 5 E N -1.725 118.470 120.200 -0.008 0.000 2.391 5 E HA 0.145 4.508 4.350 0.021 0.000 0.206 5 E C 1.112 177.690 176.600 -0.036 0.000 0.851 5 E CA 1.475 57.875 56.400 -0.000 0.000 1.059 5 E CB 2.064 31.783 29.700 0.032 0.000 1.065 5 E HN -0.386 7.702 8.360 -0.029 0.255 0.512 6 c N -0.381 118.176 118.600 -0.072 0.000 2.518 6 c HA 0.310 4.954 4.570 -0.065 -0.112 0.283 6 c C 0.955 175.019 174.090 -0.044 0.000 1.351 6 c CA 1.486 57.771 56.329 -0.073 0.000 1.745 6 c CB -0.503 41.943 42.510 -0.108 0.000 2.107 6 c HN -0.122 7.970 8.230 -0.083 0.088 0.502 7 C N 0.274 119.552 119.300 -0.037 0.000 2.508 7 C HA -0.305 4.140 4.460 -0.025 0.000 0.280 7 C C 2.033 177.014 174.990 -0.016 0.000 1.262 7 C CA 2.805 61.808 59.018 -0.024 0.000 1.706 7 C CB -0.577 27.151 27.740 -0.021 0.000 2.078 7 C HN -0.019 8.186 8.230 -0.042 0.000 0.480 8 L N -2.620 118.596 121.223 -0.011 0.000 2.017 8 L HA -0.255 4.083 4.340 -0.004 0.000 0.208 8 L C -0.024 176.845 176.870 -0.003 0.000 1.073 8 L CA 2.097 56.934 54.840 -0.005 0.000 0.745 8 L CB 0.490 42.549 42.059 0.000 0.000 0.894 8 L HN -0.217 8.005 8.230 -0.013 0.000 0.432 9 R N -6.993 113.505 120.500 -0.004 0.000 2.855 9 R HA 0.393 4.732 4.340 -0.001 0.000 0.266 9 R C -2.769 173.528 176.300 -0.005 0.000 1.034 9 R CA -3.768 52.331 56.100 -0.001 0.000 0.944 9 R CB -0.830 29.475 30.300 0.008 0.000 1.219 9 R HN -0.916 7.350 8.270 -0.006 0.000 0.474 10 P HA -0.149 4.265 4.420 -0.010 0.000 0.273 10 P C -0.712 176.584 177.300 -0.006 0.000 1.237 10 P CA 0.515 63.612 63.100 -0.005 0.000 0.813 10 P CB 0.467 32.168 31.700 0.002 0.000 0.930 11 c N -8.659 109.935 118.600 -0.011 0.000 4.051 11 c HA -0.018 4.560 4.570 0.014 0.000 0.358 11 c C -0.842 173.240 174.090 -0.014 0.000 2.963 11 c CA -1.359 54.960 56.329 -0.016 0.000 1.549 11 c CB -0.866 41.600 42.510 -0.072 0.000 2.653 11 c HN -0.134 8.091 8.230 -0.009 0.000 0.333 12 S N 2.066 117.762 115.700 -0.006 0.000 2.643 12 S HA -0.158 4.306 4.470 -0.010 0.000 0.310 12 S C 1.597 176.200 174.600 0.005 0.000 1.253 12 S CA 1.698 59.896 58.200 -0.003 0.000 1.047 12 S CB 0.306 63.508 63.200 0.002 0.000 0.767 12 S HN -0.216 8.092 8.310 -0.004 0.000 0.498 13 V N 6.584 126.499 119.914 0.001 0.000 2.322 13 V HA -0.432 3.693 4.120 0.007 0.000 0.258 13 V C 1.166 177.274 176.094 0.024 0.000 1.102 13 V CA 3.480 65.785 62.300 0.009 0.000 1.106 13 V CB 0.006 31.833 31.823 0.007 0.000 0.784 13 V HN 0.552 8.739 8.190 -0.005 0.000 0.461 14 D N -1.141 119.272 120.400 0.022 0.000 2.400 14 D HA -0.206 4.452 4.640 0.029 0.000 0.242 14 D C 0.283 176.611 176.300 0.045 0.000 1.077 14 D CA 2.420 56.437 54.000 0.029 0.000 0.943 14 D CB -0.325 40.488 40.800 0.021 0.000 0.882 14 D HN 0.145 8.511 8.370 0.016 0.014 0.529 15 V N -3.014 116.936 119.914 0.059 0.000 3.305 15 V HA 0.051 4.235 4.120 0.106 0.000 0.247 15 V C 0.331 176.533 176.094 0.181 0.000 1.426 15 V CA 0.439 62.802 62.300 0.105 0.000 1.162 15 V CB 1.394 33.267 31.823 0.083 0.000 0.961 15 V HN -0.001 7.958 8.190 0.045 0.259 0.449 16 L N -0.884 120.397 121.223 0.098 0.000 2.209 16 L HA -0.228 4.164 4.340 0.087 0.000 0.207 16 L C 2.240 179.199 176.870 0.149 0.000 1.094 16 L CA 2.421 57.311 54.840 0.084 0.000 0.790 16 L CB 0.218 42.262 42.059 -0.026 0.000 0.932 16 L HN -0.614 7.538 8.230 0.052 0.109 0.447 17 L N -0.791 120.489 121.223 0.095 0.000 2.447 17 L HA -0.323 4.055 4.340 0.064 0.000 0.225 17 L C 1.188 178.110 176.870 0.086 0.000 1.148 17 L CA 2.585 57.469 54.840 0.074 0.000 0.808 17 L CB -0.336 41.751 42.059 0.047 0.000 0.928 17 L HN 0.293 8.444 8.230 0.072 0.122 0.448 18 S N -2.199 113.578 115.700 0.129 0.000 2.492 18 S HA -0.095 4.394 4.470 0.033 0.000 0.218 18 S C 0.581 175.205 174.600 0.041 0.000 1.016 18 S CA 1.587 59.829 58.200 0.071 0.000 0.916 18 S CB 0.344 63.575 63.200 0.051 0.000 0.791 18 S HN -0.645 7.631 8.310 0.179 0.141 0.513 19 Y N -0.153 120.147 120.300 -0.000 0.000 2.373 19 Y HA -0.199 4.351 4.550 -0.000 0.000 0.293 19 Y C 0.584 176.484 175.900 -0.000 0.000 1.129 19 Y CA 1.751 59.851 58.100 -0.000 0.000 1.226 19 Y CB 0.456 38.916 38.460 -0.000 0.000 1.000 19 Y HN -0.211 8.179 8.280 0.429 0.148 0.549 20 C N 0.000 119.381 119.300 0.135 0.000 0.000 20 C HA 0.000 4.504 4.460 0.074 0.000 0.000 20 C CA 0.000 59.062 59.018 0.073 0.000 0.000 20 C CB 0.000 27.777 27.740 0.062 0.000 0.000 20 C HN 0.000 8.294 8.230 0.153 0.028 0.000