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 1jxp_1_D DATA FIRST_RESID 221 DATA SEQUENCE GSVVIVGRII LS 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 221 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 221 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 221 G C 0.000 174.900 174.900 -0.000 0.000 0.946 221 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 222 S N -0.031 115.669 115.700 -0.000 0.000 2.632 222 S HA 0.585 5.055 4.470 -0.000 0.000 0.271 222 S C 0.680 175.280 174.600 -0.000 0.000 1.260 222 S CA -0.621 57.579 58.200 -0.000 0.000 1.010 222 S CB 1.869 65.069 63.200 -0.000 0.000 0.965 222 S HN 0.649 8.959 8.310 -0.000 0.000 0.534 223 V N 2.956 122.870 119.914 -0.000 0.000 2.439 223 V HA 0.192 4.312 4.120 -0.000 0.000 0.271 223 V C -0.061 176.033 176.094 -0.000 0.000 1.040 223 V CA -0.338 61.962 62.300 -0.000 0.000 1.002 223 V CB 0.340 32.163 31.823 -0.000 0.000 1.000 223 V HN 0.600 8.790 8.190 -0.000 0.000 0.477 224 V N 6.540 126.454 119.914 -0.000 0.000 2.472 224 V HA 0.420 4.540 4.120 -0.000 0.000 0.290 224 V C 0.244 176.338 176.094 -0.000 0.000 1.037 224 V CA -0.583 61.717 62.300 -0.000 0.000 0.908 224 V CB 1.872 33.695 31.823 -0.000 0.000 0.985 224 V HN 0.631 8.821 8.190 -0.000 0.000 0.454 225 I N 5.040 125.610 120.570 -0.000 0.000 2.396 225 I HA 0.143 4.313 4.170 -0.000 0.000 0.289 225 I C 0.849 176.966 176.117 -0.000 0.000 1.056 225 I CA 0.042 61.342 61.300 -0.000 0.000 1.365 225 I CB 1.460 39.460 38.000 -0.000 0.000 1.407 225 I HN 0.611 8.821 8.210 -0.000 0.000 0.509 226 V N 2.416 122.330 119.914 -0.000 0.000 3.477 226 V HA 0.661 4.781 4.120 -0.000 0.000 0.297 226 V C 0.515 176.609 176.094 -0.000 0.000 1.433 226 V CA 0.177 62.477 62.300 -0.000 0.000 1.052 226 V CB -0.116 31.707 31.823 -0.000 0.000 0.895 226 V HN 0.923 9.113 8.190 -0.000 0.000 0.438 227 G N 0.760 109.560 108.800 -0.000 0.000 2.313 227 G HA2 0.578 4.538 3.960 -0.000 0.000 0.296 227 G HA3 0.578 4.538 3.960 -0.000 0.000 0.296 227 G C -1.397 173.503 174.900 -0.000 0.000 1.356 227 G CA -0.540 44.560 45.100 -0.000 0.000 0.833 227 G HN 0.701 8.991 8.290 -0.000 0.000 0.552 228 R N -1.356 119.144 120.500 -0.000 0.000 2.734 228 R HA 0.746 5.086 4.340 -0.000 0.000 0.271 228 R C -1.582 174.718 176.300 -0.000 0.000 1.021 228 R CA -1.085 55.015 56.100 -0.000 0.000 0.893 228 R CB 1.510 31.810 30.300 -0.000 0.000 1.244 228 R HN 0.457 8.727 8.270 -0.000 0.000 0.464 229 I N 2.304 122.874 120.570 -0.000 0.000 2.355 229 I HA 0.296 4.466 4.170 -0.000 0.000 0.288 229 I C -0.182 175.935 176.117 -0.000 0.000 0.999 229 I CA -1.104 60.196 61.300 -0.000 0.000 1.163 229 I CB 1.709 39.709 38.000 -0.000 0.000 1.316 229 I HN 0.404 8.614 8.210 -0.000 0.000 0.454 230 I N 6.868 127.438 120.570 -0.000 0.000 2.379 230 I HA 0.153 4.323 4.170 -0.000 0.000 0.290 230 I C 0.105 176.222 176.117 -0.000 0.000 1.063 230 I CA -0.352 60.948 61.300 -0.000 0.000 1.351 230 I CB 0.478 38.478 38.000 -0.000 0.000 1.410 230 I HN 0.294 8.504 8.210 -0.000 0.000 0.505 231 L N 5.542 126.765 121.223 -0.000 0.000 2.395 231 L HA 0.487 4.827 4.340 -0.000 0.000 0.269 231 L C 0.588 177.458 176.870 -0.000 0.000 1.133 231 L CA 0.456 55.296 54.840 -0.000 0.000 0.812 231 L CB 1.051 43.110 42.059 -0.000 0.000 1.125 231 L HN 0.723 8.953 8.230 -0.000 0.000 0.452 232 S N 0.000 115.700 115.700 -0.000 0.000 2.498 232 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 232 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 232 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 232 S HN 0.000 8.310 8.310 -0.000 0.000 0.517