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 3gz1_1_P DATA FIRST_RESID 60 DATA SEQUENCE SNILIPELKA PKS 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 60 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 60 S C 0.000 174.600 174.600 -0.000 0.000 1.055 60 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 60 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 61 N N 2.900 121.600 118.700 -0.000 0.000 2.479 61 N HA 0.393 5.133 4.740 -0.000 0.000 0.285 61 N C 1.304 176.814 175.510 -0.000 0.000 1.075 61 N CA -0.685 52.365 53.050 -0.000 0.000 0.967 61 N CB 0.962 39.449 38.487 -0.000 0.000 1.137 61 N HN 0.723 9.103 8.380 -0.000 0.000 0.472 62 I N 0.069 120.639 120.570 -0.000 0.000 2.876 62 I HA 0.011 4.181 4.170 -0.000 0.000 0.264 62 I C 0.694 176.811 176.117 -0.000 0.000 1.204 62 I CA 0.521 61.821 61.300 -0.000 0.000 1.485 62 I CB 0.090 38.090 38.000 -0.000 0.000 1.103 62 I HN 0.230 8.440 8.210 -0.000 0.000 0.446 63 L N 1.558 122.781 121.223 -0.000 0.000 2.599 63 L HA 0.322 4.662 4.340 -0.000 0.000 0.230 63 L C 0.517 177.387 176.870 -0.000 0.000 1.141 63 L CA 0.615 55.455 54.840 -0.000 0.000 0.877 63 L CB -0.530 41.529 42.059 -0.000 0.000 1.009 63 L HN 0.265 8.495 8.230 -0.000 0.000 0.447 64 I N 0.912 121.482 120.570 -0.000 0.000 2.405 64 I HA 0.259 4.429 4.170 -0.000 0.000 0.280 64 I C -1.873 174.244 176.117 -0.000 0.000 1.027 64 I CA -1.731 59.569 61.300 -0.000 0.000 1.161 64 I CB 1.272 39.272 38.000 -0.000 0.000 1.300 64 I HN -0.043 8.167 8.210 -0.000 0.000 0.463 65 P HA 0.056 4.476 4.420 -0.000 0.000 0.270 65 P C -0.631 176.669 177.300 -0.000 0.000 1.227 65 P CA -0.216 62.884 63.100 -0.000 0.000 0.788 65 P CB 0.589 32.289 31.700 -0.000 0.000 0.926 66 E N 1.202 121.402 120.200 -0.000 0.000 2.145 66 E HA 0.379 4.729 4.350 -0.000 0.000 0.270 66 E C -1.086 175.514 176.600 -0.000 0.000 0.906 66 E CA -0.550 55.850 56.400 -0.000 0.000 0.761 66 E CB 0.449 30.149 29.700 -0.000 0.000 1.116 66 E HN 0.288 8.648 8.360 -0.000 0.000 0.408 67 L N 3.611 124.834 121.223 -0.000 0.000 2.360 67 L HA 0.412 4.752 4.340 -0.000 0.000 0.271 67 L C 0.550 177.420 176.870 -0.000 0.000 1.057 67 L CA -1.020 53.821 54.840 -0.000 0.000 0.803 67 L CB 1.128 43.187 42.059 -0.000 0.000 1.207 67 L HN 0.489 8.719 8.230 -0.000 0.000 0.445 68 K N 1.716 122.116 120.400 -0.000 0.000 2.491 68 K HA 0.122 4.442 4.320 -0.000 0.000 0.279 68 K C -0.019 176.581 176.600 -0.000 0.000 1.026 68 K CA -0.250 56.037 56.287 -0.000 0.000 1.070 68 K CB 0.667 33.167 32.500 -0.000 0.000 0.887 68 K HN 0.696 8.946 8.250 -0.000 0.000 0.481 69 A N 5.881 128.701 122.820 -0.000 0.000 2.445 69 A HA 0.227 4.547 4.320 -0.000 0.000 0.242 69 A C -2.016 175.568 177.584 -0.000 0.000 1.075 69 A CA -1.171 50.866 52.037 -0.000 0.000 0.777 69 A CB -0.343 18.657 19.000 -0.000 0.000 1.013 69 A HN 0.488 8.638 8.150 -0.000 0.000 0.493 70 P HA 0.121 4.541 4.420 -0.000 0.000 0.268 70 P C -0.582 176.718 177.300 -0.000 0.000 1.205 70 P CA -0.338 62.762 63.100 -0.000 0.000 0.771 70 P CB 0.390 32.090 31.700 -0.000 0.000 0.858 71 K N 1.746 122.146 120.400 -0.000 0.000 2.366 71 K HA 0.031 4.351 4.320 -0.000 0.000 0.272 71 K C 0.383 176.983 176.600 -0.000 0.000 1.151 71 K CA 0.188 56.475 56.287 -0.000 0.000 1.173 71 K CB -0.410 32.090 32.500 -0.000 0.000 0.853 71 K HN 0.253 8.503 8.250 -0.000 0.000 0.473 72 S N 0.000 115.700 115.700 -0.000 0.000 0.000 72 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 72 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 72 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 72 S HN 0.000 8.310 8.310 -0.000 0.000 0.000