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 2ap7_1_A DATA FIRST_RESID 1 DATA SEQUENCE IIGPVLGLVG SALGGLLKKI 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 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 1 I C 0.000 176.117 176.117 -0.000 0.000 1.063 1 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 1 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 2 I N 4.571 125.141 120.570 -0.000 0.000 2.335 2 I HA -0.022 4.148 4.170 -0.000 0.000 0.251 2 I C -0.819 175.298 176.117 -0.000 0.000 1.129 2 I CA 1.438 62.738 61.300 -0.000 0.000 1.402 2 I CB 0.217 38.217 38.000 -0.000 0.000 1.069 2 I HN -0.110 8.100 8.210 -0.000 0.000 0.424 3 G N -1.517 107.283 108.800 -0.000 0.000 2.824 3 G HA2 0.167 4.127 3.960 -0.000 0.000 0.288 3 G HA3 0.167 4.127 3.960 -0.000 0.000 0.288 3 G C -2.286 172.614 174.900 -0.000 0.000 1.554 3 G CA -0.929 44.171 45.100 -0.000 0.000 1.107 3 G HN -0.560 7.710 8.290 -0.000 0.020 0.566 4 P HA -0.160 4.260 4.420 -0.000 0.000 0.225 4 P C 0.652 177.952 177.300 -0.000 0.000 1.148 4 P CA 1.300 64.400 63.100 -0.000 0.000 0.779 4 P CB 0.237 31.938 31.700 -0.000 0.000 0.780 5 V N -1.852 118.062 119.914 -0.000 0.000 2.261 5 V HA -0.378 3.742 4.120 -0.000 0.000 0.246 5 V C 1.841 177.935 176.094 -0.000 0.000 1.047 5 V CA 4.087 66.387 62.300 -0.000 0.000 1.015 5 V CB -0.736 31.087 31.823 -0.000 0.000 0.642 5 V HN 0.108 8.239 8.190 -0.000 0.059 0.446 6 L N -1.904 119.319 121.223 -0.000 0.000 2.187 6 L HA -0.324 4.016 4.340 -0.000 0.000 0.213 6 L C 2.604 179.474 176.870 -0.000 0.000 1.100 6 L CA 2.707 57.547 54.840 -0.000 0.000 0.765 6 L CB -1.036 41.023 42.059 -0.000 0.000 0.904 6 L HN -0.532 7.698 8.230 -0.000 0.000 0.437 7 G N -1.840 106.960 108.800 -0.000 0.000 2.426 7 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.214 7 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.214 7 G C 0.885 175.785 174.900 -0.000 0.000 1.156 7 G CA 1.552 46.652 45.100 -0.000 0.000 0.802 7 G HN -0.593 7.558 8.290 -0.000 0.139 0.534 8 L N -0.539 120.684 121.223 -0.000 0.000 2.072 8 L HA -0.021 4.319 4.340 -0.000 0.000 0.205 8 L C 1.774 178.644 176.870 -0.000 0.000 1.079 8 L CA 2.760 57.600 54.840 -0.000 0.000 0.752 8 L CB -0.750 41.309 42.059 -0.000 0.000 0.906 8 L HN -0.161 7.878 8.230 -0.000 0.191 0.436 9 V N -0.260 119.654 119.914 -0.000 0.000 2.407 9 V HA -0.498 3.622 4.120 -0.000 0.000 0.248 9 V C 2.413 178.507 176.094 -0.000 0.000 1.055 9 V CA 4.849 67.149 62.300 -0.000 0.000 1.049 9 V CB -0.936 30.887 31.823 -0.000 0.000 0.662 9 V HN 0.522 8.712 8.190 -0.000 0.000 0.455 10 G N -2.843 105.957 108.800 -0.000 0.000 2.448 10 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 10 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 10 G C 1.141 176.041 174.900 -0.000 0.000 1.127 10 G CA 2.026 47.126 45.100 -0.000 0.000 0.766 10 G HN -0.343 7.937 8.290 -0.000 0.010 0.552 11 S N 1.794 117.494 115.700 -0.000 0.000 2.362 11 S HA -0.175 4.295 4.470 -0.000 0.000 0.221 11 S C 1.493 176.093 174.600 -0.000 0.000 1.032 11 S CA 2.600 60.800 58.200 -0.000 0.000 0.973 11 S CB -0.254 62.946 63.200 -0.000 0.000 0.849 11 S HN -0.664 7.486 8.310 -0.000 0.159 0.465 12 A N 1.097 123.917 122.820 -0.000 0.000 2.119 12 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 12 A C 2.108 179.692 177.584 -0.000 0.000 1.153 12 A CA 2.424 54.461 52.037 -0.000 0.000 0.692 12 A CB -0.785 18.215 19.000 -0.000 0.000 0.799 12 A HN -0.333 7.817 8.150 -0.000 0.000 0.458 13 L N -3.569 117.654 121.223 -0.000 0.000 2.217 13 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 13 L C 1.827 178.697 176.870 -0.000 0.000 1.107 13 L CA 2.022 56.862 54.840 -0.000 0.000 0.783 13 L CB -0.168 41.891 42.059 -0.000 0.000 0.919 13 L HN 0.161 8.304 8.230 -0.000 0.087 0.442 14 G N -2.798 106.002 108.800 -0.000 0.000 2.539 14 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.215 14 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.215 14 G C 0.795 175.695 174.900 -0.000 0.000 1.141 14 G CA 0.911 46.011 45.100 -0.000 0.000 0.806 14 G HN -0.606 7.542 8.290 -0.000 0.142 0.533 15 G N 0.875 109.675 108.800 -0.000 0.000 2.421 15 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.217 15 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.217 15 G C 1.083 175.983 174.900 -0.000 0.000 1.143 15 G CA 1.174 46.275 45.100 -0.000 0.000 0.784 15 G HN -0.529 7.666 8.290 -0.000 0.096 0.541 16 L N 0.632 121.855 121.223 -0.000 0.000 2.240 16 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 16 L C 1.318 178.188 176.870 -0.000 0.000 1.106 16 L CA 2.220 57.060 54.840 -0.000 0.000 0.793 16 L CB 0.245 42.304 42.059 -0.000 0.000 0.927 16 L HN -0.488 7.742 8.230 -0.000 0.000 0.446 17 L N -2.485 118.738 121.223 -0.000 0.000 2.313 17 L HA -0.302 4.038 4.340 -0.000 0.000 0.214 17 L C 1.187 178.057 176.870 -0.000 0.000 1.119 17 L CA 2.337 57.177 54.840 -0.000 0.000 0.809 17 L CB -0.372 41.687 42.059 -0.000 0.000 0.933 17 L HN -0.644 7.451 8.230 -0.000 0.135 0.449 18 K N 0.763 121.163 120.400 -0.000 0.000 2.009 18 K HA -0.254 4.066 4.320 -0.000 0.000 0.210 18 K C 1.350 177.950 176.600 -0.000 0.000 1.049 18 K CA 2.441 58.728 56.287 -0.000 0.000 0.929 18 K CB -0.064 32.436 32.500 -0.000 0.000 0.714 18 K HN -0.281 7.819 8.250 -0.000 0.150 0.440 19 K N -1.910 118.490 120.400 -0.000 0.000 2.379 19 K HA -0.021 4.299 4.320 -0.000 0.000 0.194 19 K C 0.841 177.441 176.600 -0.000 0.000 1.031 19 K CA -0.934 55.353 56.287 -0.000 0.000 1.037 19 K CB -0.204 32.296 32.500 -0.000 0.000 0.824 19 K HN -0.308 7.942 8.250 -0.000 0.000 0.516 20 I N 0.000 120.570 120.570 -0.000 0.000 0.000 20 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 20 I CA 0.000 61.300 61.300 -0.000 0.000 0.000 20 I CB 0.000 38.000 38.000 -0.000 0.000 0.000 20 I HN 0.000 8.053 8.210 -0.000 0.157 0.000