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 2jz3_1_A DATA FIRST_RESID 1 DATA SEQUENCE VATLQHLCRK TVNGH 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 V HA 0.000 4.128 4.120 0.014 0.000 0.244 1 V C 0.000 176.091 176.094 -0.005 0.000 1.182 1 V CA 0.000 62.303 62.300 0.006 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 2 A N 5.456 128.275 122.820 -0.003 0.000 2.354 2 A HA 0.519 4.783 4.320 -0.093 0.000 0.321 2 A C -1.391 176.155 177.584 -0.064 0.000 1.125 2 A CA -0.342 51.665 52.037 -0.051 0.000 0.799 2 A CB 1.728 20.740 19.000 0.021 0.000 1.293 2 A HN 0.348 8.506 8.150 0.013 0.000 0.452 3 T N -0.968 113.513 114.554 -0.121 0.000 2.885 3 T HA 0.003 4.321 4.350 -0.052 0.000 0.356 3 T C 1.218 175.891 174.700 -0.044 0.000 1.137 3 T CA -1.209 60.844 62.100 -0.079 0.000 1.014 3 T CB 0.712 69.519 68.868 -0.101 0.000 1.410 3 T HN -0.304 7.811 8.240 -0.208 0.000 0.532 4 L N -0.092 121.116 121.223 -0.026 0.000 2.492 4 L HA -0.027 4.321 4.340 0.012 0.000 0.223 4 L C 1.177 178.059 176.870 0.021 0.000 1.132 4 L CA 1.367 56.208 54.840 0.003 0.000 0.850 4 L CB -0.248 41.811 42.059 -0.000 0.000 0.966 4 L HN 0.221 8.432 8.230 -0.031 0.000 0.454 5 Q N 0.238 120.039 119.800 0.002 0.000 2.096 5 Q HA -0.412 3.956 4.340 0.047 0.000 0.204 5 Q C 2.099 178.201 176.000 0.171 0.000 0.982 5 Q CA 3.512 59.344 55.803 0.048 0.000 0.850 5 Q CB -0.440 28.294 28.738 -0.007 0.000 0.901 5 Q HN -0.123 8.073 8.270 -0.040 0.050 0.422 6 H N -0.611 118.460 119.070 0.002 0.000 2.333 6 H HA -0.157 4.401 4.556 0.003 0.000 0.302 6 H C 2.684 178.013 175.328 0.002 0.000 1.075 6 H CA 1.852 57.901 56.048 0.002 0.000 1.348 6 H CB -0.422 29.340 29.762 0.002 0.000 1.393 6 H HN -0.376 7.943 8.280 0.064 0.000 0.509 7 L N -1.430 119.877 121.223 0.139 0.000 2.079 7 L HA -0.286 4.088 4.340 0.057 0.000 0.210 7 L C 2.121 179.018 176.870 0.045 0.000 1.081 7 L CA 2.836 57.715 54.840 0.066 0.000 0.752 7 L CB -1.100 40.986 42.059 0.045 0.000 0.896 7 L HN -0.483 7.832 8.230 0.141 0.000 0.433 8 C N -1.679 117.652 119.300 0.051 0.000 2.440 8 C HA -0.351 4.124 4.460 0.025 0.000 0.278 8 C C 1.814 176.826 174.990 0.037 0.000 1.295 8 C CA 2.814 61.854 59.018 0.036 0.000 1.738 8 C CB -0.604 27.159 27.740 0.038 0.000 1.987 8 C HN -0.090 8.166 8.230 0.064 0.012 0.492 9 R N -0.894 119.632 120.500 0.044 0.000 2.148 9 R HA -0.253 4.103 4.340 0.027 0.000 0.227 9 R C 1.905 178.215 176.300 0.015 0.000 1.103 9 R CA 3.065 59.180 56.100 0.025 0.000 0.983 9 R CB -0.468 29.839 30.300 0.011 0.000 0.874 9 R HN -0.562 7.641 8.270 0.064 0.106 0.451 10 K N -1.210 119.199 120.400 0.015 0.000 2.074 10 K HA -0.286 4.035 4.320 0.002 0.000 0.209 10 K C 2.142 178.760 176.600 0.030 0.000 1.048 10 K CA 3.618 59.912 56.287 0.011 0.000 0.926 10 K CB -0.600 31.905 32.500 0.009 0.000 0.713 10 K HN -0.586 7.543 8.250 0.022 0.135 0.444 11 T N 1.054 115.628 114.554 0.033 0.000 2.770 11 T HA -0.218 4.183 4.350 0.086 0.000 0.263 11 T C 2.333 177.101 174.700 0.113 0.000 1.039 11 T CA 4.003 66.145 62.100 0.070 0.000 1.142 11 T CB -0.135 68.747 68.868 0.023 0.000 0.868 11 T HN -0.668 7.586 8.240 0.023 0.000 0.435 12 V N 1.837 121.792 119.914 0.069 0.000 2.427 12 V HA -0.332 3.889 4.120 0.064 -0.063 0.248 12 V C 1.684 177.801 176.094 0.038 0.000 1.051 12 V CA 3.835 66.168 62.300 0.054 0.000 1.048 12 V CB 0.006 31.851 31.823 0.037 0.000 0.666 12 V HN -0.645 7.576 8.190 0.051 0.000 0.456 13 N N -1.271 117.446 118.700 0.029 0.000 2.171 13 N HA -0.098 4.647 4.740 0.007 0.000 0.184 13 N C 1.493 177.016 175.510 0.021 0.000 1.021 13 N CA 1.975 55.034 53.050 0.014 0.000 0.854 13 N CB 0.235 38.722 38.487 0.000 0.000 0.994 13 N HN 0.427 8.703 8.380 0.029 0.122 0.426 14 G N -2.110 106.716 108.800 0.042 0.000 2.570 14 G HA2 -0.036 3.940 3.960 0.028 0.000 0.209 14 G HA3 -0.036 3.958 3.960 0.058 0.000 0.209 14 G C -0.265 174.683 174.900 0.080 0.000 1.168 14 G CA 0.393 45.524 45.100 0.051 0.000 0.831 14 G HN -0.293 8.028 8.290 0.051 0.000 0.564 15 H N 0.000 119.068 119.070 -0.003 0.000 2.539 15 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 15 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 15 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 15 H HN 0.000 8.316 8.280 0.199 0.083 0.496