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 1cq4_1_B DATA FIRST_RESID 61 DATA SEQUENCE YRIDRVRLFV DKLDNIAQVP RVG 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 61 Y HA 0.000 nan 4.550 nan 0.000 0.201 61 Y C 0.000 175.907 175.900 0.012 0.000 1.272 61 Y CA 0.000 58.109 58.100 0.016 0.000 1.940 61 Y CB 0.000 38.468 38.460 0.014 0.000 1.050 62 R N 6.848 127.102 120.500 -0.411 0.000 2.275 62 R HA 0.394 4.734 4.340 -0.000 0.000 0.326 62 R C 0.781 176.817 176.300 -0.440 0.000 0.973 62 R CA -0.607 55.316 56.100 -0.294 0.000 0.854 62 R CB 1.629 31.832 30.300 -0.162 0.000 1.156 62 R HN 0.893 nan 8.270 nan 0.000 0.487 63 I N 1.734 122.118 120.570 -0.310 0.000 2.700 63 I HA -0.234 3.936 4.170 -0.000 0.000 0.261 63 I C 0.524 176.561 176.117 -0.133 0.000 1.219 63 I CA 1.527 62.699 61.300 -0.214 0.000 1.463 63 I CB 0.300 38.294 38.000 -0.009 0.000 1.092 63 I HN 0.540 nan 8.210 nan 0.000 0.452 64 D N 0.115 120.448 120.400 -0.112 0.000 2.354 64 D HA 0.029 4.669 4.640 -0.000 0.000 0.209 64 D C 0.878 177.128 176.300 -0.084 0.000 1.015 64 D CA 0.183 54.139 54.000 -0.075 0.000 0.867 64 D CB -0.014 40.754 40.800 -0.053 0.000 0.933 64 D HN 0.273 nan 8.370 nan 0.000 0.520 65 R N 0.785 121.215 120.500 -0.117 0.000 2.410 65 R HA 0.412 4.752 4.340 -0.000 0.000 0.288 65 R C -1.144 175.097 176.300 -0.099 0.000 1.051 65 R CA -0.212 55.825 56.100 -0.105 0.000 1.021 65 R CB 0.973 31.203 30.300 -0.117 0.000 1.032 65 R HN -0.276 nan 8.270 nan 0.000 0.481 66 V N 5.253 125.120 119.914 -0.079 0.000 2.488 66 V HA 0.367 4.487 4.120 -0.000 0.000 0.293 66 V C -0.360 175.681 176.094 -0.089 0.000 1.027 66 V CA -0.796 61.467 62.300 -0.062 0.000 0.862 66 V CB 1.590 33.388 31.823 -0.042 0.000 1.008 66 V HN 0.824 nan 8.190 nan 0.000 0.428 67 R N 4.513 124.954 120.500 -0.099 0.000 2.390 67 R HA 0.651 4.991 4.340 -0.000 0.000 0.291 67 R C -1.015 175.144 176.300 -0.236 0.000 1.070 67 R CA -0.451 55.506 56.100 -0.238 0.000 1.014 67 R CB 1.152 31.254 30.300 -0.331 0.000 1.007 67 R HN 0.546 nan 8.270 nan 0.000 0.466 68 L N 4.315 125.346 121.223 -0.320 0.000 2.319 68 L HA 0.406 4.746 4.340 -0.000 0.000 0.281 68 L C -0.868 175.817 176.870 -0.308 0.000 1.005 68 L CA -0.577 54.150 54.840 -0.188 0.000 0.828 68 L CB 0.915 42.909 42.059 -0.108 0.000 1.227 68 L HN 0.455 nan 8.230 nan 0.000 0.415 69 F N 3.535 123.484 119.950 -0.001 0.000 2.391 69 F HA 0.404 4.932 4.527 0.002 0.000 0.359 69 F C 0.464 176.264 175.800 0.000 0.000 1.122 69 F CA -0.679 57.321 58.000 -0.000 0.000 1.120 69 F CB 1.464 40.465 39.000 0.002 0.000 1.142 69 F HN 0.157 nan 8.300 nan 0.000 0.483 70 V N 0.420 120.404 119.914 0.117 0.000 2.769 70 V HA 0.659 4.778 4.120 -0.000 0.000 0.312 70 V C -0.365 175.770 176.094 0.068 0.000 1.058 70 V CA -0.917 61.423 62.300 0.067 0.000 0.952 70 V CB 1.735 33.571 31.823 0.021 0.000 1.019 70 V HN 0.627 nan 8.190 nan 0.000 0.445 71 D N 2.171 122.600 120.400 0.048 0.000 2.453 71 D HA 0.145 4.785 4.640 -0.000 0.000 0.282 71 D C 1.019 177.336 176.300 0.028 0.000 1.222 71 D CA -0.152 53.871 54.000 0.039 0.000 1.079 71 D CB 0.689 41.508 40.800 0.031 0.000 1.128 71 D HN 0.684 nan 8.370 nan 0.000 0.568 72 K N -1.149 119.264 120.400 0.022 0.000 2.288 72 K HA 0.044 4.364 4.320 -0.000 0.000 0.201 72 K C 1.432 178.039 176.600 0.012 0.000 1.048 72 K CA 0.655 56.952 56.287 0.016 0.000 0.956 72 K CB -0.186 32.322 32.500 0.014 0.000 0.746 72 K HN 0.399 nan 8.250 nan 0.000 0.461 73 L N 0.716 121.946 121.223 0.012 0.000 2.667 73 L HA 0.110 4.449 4.340 -0.000 0.000 0.232 73 L C -0.391 176.484 176.870 0.008 0.000 1.138 73 L CA -0.146 54.700 54.840 0.009 0.000 0.921 73 L CB 0.192 42.256 42.059 0.009 0.000 1.180 73 L HN 0.192 nan 8.230 nan 0.000 0.487 74 D N 0.389 120.795 120.400 0.010 0.000 2.870 74 D HA -0.157 4.483 4.640 -0.000 0.000 0.228 74 D C -0.158 176.147 176.300 0.008 0.000 1.147 74 D CA 0.665 54.669 54.000 0.007 0.000 0.757 74 D CB -0.810 39.990 40.800 0.000 0.000 1.091 74 D HN 0.325 nan 8.370 nan 0.000 0.429 75 N N 0.388 119.097 118.700 0.014 0.000 2.492 75 N HA 0.281 5.021 4.740 -0.000 0.000 0.289 75 N C 0.576 176.102 175.510 0.026 0.000 1.133 75 N CA -0.526 52.533 53.050 0.016 0.000 0.961 75 N CB 0.872 39.368 38.487 0.015 0.000 1.186 75 N HN 0.013 nan 8.380 nan 0.000 0.493 76 I N 1.504 122.090 120.570 0.026 0.000 2.598 76 I HA 0.003 4.173 4.170 -0.000 0.000 0.284 76 I C 1.364 177.511 176.117 0.050 0.000 1.140 76 I CA 0.112 61.437 61.300 0.042 0.000 1.420 76 I CB -0.141 37.881 38.000 0.035 0.000 1.387 76 I HN 0.592 nan 8.210 nan 0.000 0.553 77 A N 6.350 129.215 122.820 0.074 0.000 2.140 77 A HA 0.201 4.521 4.320 -0.000 0.000 0.209 77 A C 0.787 178.404 177.584 0.056 0.000 1.181 77 A CA 0.271 52.344 52.037 0.061 0.000 0.824 77 A CB 0.272 19.312 19.000 0.066 0.000 0.879 77 A HN 0.745 nan 8.150 nan 0.000 0.480 78 Q N -1.021 118.829 119.800 0.085 0.000 2.456 78 Q HA 0.509 4.849 4.340 -0.000 0.000 0.283 78 Q C -1.216 174.833 176.000 0.082 0.000 1.084 78 Q CA -0.865 54.977 55.803 0.066 0.000 0.801 78 Q CB 2.849 31.619 28.738 0.052 0.000 1.434 78 Q HN 0.048 nan 8.270 nan 0.000 0.419 79 V N 3.196 123.144 119.914 0.057 0.000 2.493 79 V HA 0.072 4.192 4.120 -0.000 0.000 0.292 79 V C -2.098 174.048 176.094 0.087 0.000 1.016 79 V CA -0.806 61.529 62.300 0.059 0.000 1.097 79 V CB -0.285 31.563 31.823 0.042 0.000 0.947 79 V HN 0.626 nan 8.190 nan 0.000 0.479 80 P HA 0.385 nan 4.420 nan 0.000 0.268 80 P C -0.438 176.905 177.300 0.073 0.000 1.204 80 P CA -0.042 63.109 63.100 0.084 0.000 0.768 80 P CB 0.517 32.245 31.700 0.047 0.000 0.842 81 R N 1.402 121.954 120.500 0.086 0.000 2.725 81 R HA 0.501 4.840 4.340 -0.000 0.000 0.277 81 R C -0.894 175.442 176.300 0.059 0.000 0.987 81 R CA -1.130 55.018 56.100 0.079 0.000 0.901 81 R CB 1.623 31.985 30.300 0.102 0.000 1.207 81 R HN 0.150 nan 8.270 nan 0.000 0.463 82 V N 1.657 121.601 119.914 0.050 0.000 2.963 82 V HA 0.566 4.686 4.120 -0.000 0.000 0.306 82 V C 0.853 176.903 176.094 -0.074 0.000 1.077 82 V CA 1.230 63.520 62.300 -0.016 0.000 1.124 82 V CB 1.145 32.973 31.823 0.009 0.000 0.987 82 V HN 1.025 nan 8.190 nan 0.000 0.487 83 G N 0.000 108.627 108.800 -0.288 0.000 5.446 83 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 83 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 83 G CA 0.000 44.827 45.100 -0.455 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925