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 1t5z_1_B DATA FIRST_RESID 920 DATA SEQUENCE SEKFKLLFQS Y 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 920 S HA 0.000 nan 4.470 nan 0.000 0.327 920 S C 0.000 174.632 174.600 0.054 0.000 1.055 920 S CA 0.000 58.223 58.200 0.038 0.000 1.107 920 S CB 0.000 63.222 63.200 0.036 0.000 0.593 921 E N 1.061 121.303 120.200 0.069 0.000 2.640 921 E HA 0.145 4.495 4.350 -0.001 0.000 0.197 921 E C 0.901 177.541 176.600 0.066 0.000 0.925 921 E CA 0.277 56.711 56.400 0.056 0.000 1.604 921 E CB 0.288 30.009 29.700 0.035 0.000 1.769 921 E HN 0.516 nan 8.360 nan 0.000 0.965 922 K N 0.113 120.566 120.400 0.088 0.000 2.099 922 K HA 0.067 4.386 4.320 -0.001 0.000 0.203 922 K C 2.007 178.678 176.600 0.118 0.000 1.047 922 K CA 0.599 56.937 56.287 0.086 0.000 0.963 922 K CB -0.110 32.440 32.500 0.083 0.000 0.759 922 K HN -0.055 nan 8.250 nan 0.000 0.451 923 F N 3.363 123.327 119.950 0.023 0.000 2.202 923 F HA -0.195 4.332 4.527 -0.001 0.000 0.301 923 F C 2.270 178.113 175.800 0.072 0.000 1.082 923 F CA 1.503 59.527 58.000 0.040 0.000 1.313 923 F CB -0.004 39.005 39.000 0.014 0.000 1.024 923 F HN -0.123 nan 8.300 nan 0.000 0.495 924 K N -0.066 120.388 120.400 0.089 0.000 2.032 924 K HA -0.163 4.157 4.320 -0.001 0.000 0.209 924 K C 2.005 178.606 176.600 0.002 0.000 1.048 924 K CA 1.433 57.739 56.287 0.033 0.000 0.927 924 K CB -0.234 32.301 32.500 0.059 0.000 0.712 924 K HN 0.241 nan 8.250 nan 0.000 0.441 925 L N 1.217 122.433 121.223 -0.012 0.000 2.141 925 L HA -0.145 4.194 4.340 -0.001 0.000 0.209 925 L C 2.321 179.143 176.870 -0.080 0.000 1.094 925 L CA 1.096 55.915 54.840 -0.036 0.000 0.763 925 L CB -1.122 40.925 42.059 -0.020 0.000 0.908 925 L HN 0.408 nan 8.230 nan 0.000 0.437 926 L N -0.844 120.314 121.223 -0.109 0.000 2.027 926 L HA -0.243 4.096 4.340 -0.001 0.000 0.206 926 L C 2.564 179.316 176.870 -0.197 0.000 1.074 926 L CA 1.817 56.570 54.840 -0.144 0.000 0.745 926 L CB -0.889 41.075 42.059 -0.159 0.000 0.898 926 L HN 0.155 nan 8.230 nan 0.000 0.433 927 F N 1.279 120.951 119.950 -0.463 0.000 2.095 927 F HA -0.291 4.236 4.527 -0.000 0.000 0.298 927 F C 2.659 178.303 175.800 -0.259 0.000 1.104 927 F CA 1.981 59.735 58.000 -0.409 0.000 1.232 927 F CB -0.216 38.489 39.000 -0.492 0.000 0.987 927 F HN 0.234 nan 8.300 nan 0.000 0.475 928 Q N -1.005 118.710 119.800 -0.143 0.000 2.061 928 Q HA -0.207 4.133 4.340 -0.001 0.000 0.204 928 Q C 1.876 177.586 176.000 -0.482 0.000 0.984 928 Q CA 1.685 57.338 55.803 -0.250 0.000 0.846 928 Q CB -0.503 28.169 28.738 -0.111 0.000 0.902 928 Q HN 0.285 nan 8.270 nan 0.000 0.421 929 S N -0.204 115.268 115.700 -0.379 0.000 2.667 929 S HA 0.115 4.585 4.470 -0.001 0.000 0.251 929 S C -1.057 173.343 174.600 -0.332 0.000 1.075 929 S CA -0.448 57.498 58.200 -0.422 0.000 1.130 929 S CB -0.580 62.504 63.200 -0.193 0.000 0.795 929 S HN 0.271 nan 8.310 nan 0.000 0.462 930 Y N 0.000 120.171 120.300 -0.216 0.000 0.000 930 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 930 Y CA 0.000 57.971 58.100 -0.216 0.000 0.000 930 Y CB 0.000 38.370 38.460 -0.150 0.000 0.000 930 Y HN 0.000 nan 8.280 nan 0.000 0.000