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 1pzl_1_B DATA FIRST_RESID 7 DATA SEQUENCE HKILHRLLQE GSPS 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 7 H HA 0.000 nan 4.556 nan 0.000 0.296 7 H C 0.000 175.311 175.328 -0.029 0.000 0.993 7 H CA 0.000 56.059 56.048 0.019 0.000 1.023 7 H CB 0.000 29.747 29.762 -0.025 0.000 1.292 8 K N -0.116 120.345 120.400 0.102 0.000 2.620 8 K HA 0.306 4.626 4.320 0.000 0.000 0.208 8 K C 1.591 178.259 176.600 0.113 0.000 1.582 8 K CA 0.083 56.407 56.287 0.060 0.000 1.083 8 K CB 1.368 33.871 32.500 0.005 0.000 1.420 8 K HN -0.079 nan 8.250 nan 0.000 0.582 9 I N 1.768 122.387 120.570 0.082 0.000 2.208 9 I HA -0.295 3.875 4.170 0.000 0.000 0.245 9 I C 2.188 178.350 176.117 0.076 0.000 1.097 9 I CA 1.502 62.838 61.300 0.060 0.000 1.363 9 I CB -0.197 37.821 38.000 0.029 0.000 1.051 9 I HN 0.120 nan 8.210 nan 0.000 0.413 10 L N -0.230 121.051 121.223 0.096 0.000 1.994 10 L HA -0.256 4.084 4.340 0.000 0.000 0.208 10 L C 2.713 179.611 176.870 0.048 0.000 1.071 10 L CA 1.624 56.495 54.840 0.052 0.000 0.745 10 L CB -0.861 41.211 42.059 0.023 0.000 0.892 10 L HN 0.266 nan 8.230 nan 0.000 0.431 11 H N -0.363 118.719 119.070 0.020 0.000 2.319 11 H HA -0.183 4.373 4.556 0.000 0.000 0.297 11 H C 2.428 177.764 175.328 0.013 0.000 1.097 11 H CA 1.792 57.852 56.048 0.019 0.000 1.285 11 H CB -0.138 29.639 29.762 0.025 0.000 1.368 11 H HN 0.169 nan 8.280 nan 0.000 0.495 12 R N 0.090 120.680 120.500 0.151 0.000 2.080 12 R HA -0.123 4.217 4.340 0.000 0.000 0.236 12 R C 2.466 178.795 176.300 0.048 0.000 1.137 12 R CA 1.603 57.751 56.100 0.080 0.000 0.943 12 R CB -0.582 29.754 30.300 0.059 0.000 0.846 12 R HN 0.254 nan 8.270 nan 0.000 0.431 13 L N 0.702 121.948 121.223 0.038 0.000 2.042 13 L HA -0.232 4.108 4.340 0.000 0.000 0.210 13 L C 2.455 179.330 176.870 0.008 0.000 1.076 13 L CA 1.352 56.202 54.840 0.018 0.000 0.749 13 L CB -0.462 41.604 42.059 0.012 0.000 0.893 13 L HN 0.234 nan 8.230 nan 0.000 0.432 14 L N -1.207 120.015 121.223 -0.000 0.000 2.109 14 L HA -0.177 4.164 4.340 0.000 0.000 0.207 14 L C 2.685 179.553 176.870 -0.003 0.000 1.086 14 L CA 1.022 55.852 54.840 -0.015 0.000 0.760 14 L CB -0.442 41.587 42.059 -0.051 0.000 0.910 14 L HN 0.313 nan 8.230 nan 0.000 0.437 15 Q N 0.161 119.970 119.800 0.015 0.000 2.020 15 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 15 Q C 1.908 177.918 176.000 0.017 0.000 0.982 15 Q CA 1.683 57.499 55.803 0.022 0.000 0.838 15 Q CB -0.041 28.723 28.738 0.044 0.000 0.899 15 Q HN 0.530 nan 8.270 nan 0.000 0.423 16 E N -0.663 119.548 120.200 0.018 0.000 2.435 16 E HA -0.029 4.321 4.350 0.000 0.000 0.195 16 E C 1.650 178.255 176.600 0.008 0.000 1.029 16 E CA 0.491 56.900 56.400 0.013 0.000 0.865 16 E CB 0.203 29.912 29.700 0.015 0.000 0.833 16 E HN 0.401 nan 8.360 nan 0.000 0.510 17 G N 1.381 110.185 108.800 0.006 0.000 2.595 17 G HA2 -0.107 3.853 3.960 0.000 0.000 0.213 17 G HA3 -0.107 3.853 3.960 0.000 0.000 0.213 17 G C 0.854 175.754 174.900 -0.000 0.000 1.141 17 G CA 0.118 45.220 45.100 0.002 0.000 0.806 17 G HN 0.263 nan 8.290 nan 0.000 0.530 18 S N 1.151 116.851 115.700 -0.001 0.000 2.579 18 S HA 0.401 4.871 4.470 0.000 0.000 0.275 18 S C -2.564 172.035 174.600 -0.000 0.000 1.345 18 S CA -1.101 57.098 58.200 -0.002 0.000 1.031 18 S CB 0.955 64.153 63.200 -0.004 0.000 0.892 18 S HN -0.027 nan 8.310 nan 0.000 0.529 19 P HA 0.216 nan 4.420 nan 0.000 0.260 19 P C -0.378 176.923 177.300 0.001 0.000 1.172 19 P CA 0.369 63.469 63.100 0.000 0.000 0.760 19 P CB 0.540 32.240 31.700 -0.001 0.000 0.773 20 S N 0.000 115.701 115.700 0.002 0.000 2.498 20 S HA 0.000 4.470 4.470 0.000 0.000 0.327 20 S CA 0.000 58.202 58.200 0.003 0.000 1.107 20 S CB 0.000 63.203 63.200 0.004 0.000 0.593 20 S HN 0.000 nan 8.310 nan 0.000 0.517