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 2xpn_1_B DATA FIRST_RESID 50 DATA SEQUENCE SHMFFEIFGT GEEYRYVLES 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 50 S HA 0.000 nan 4.470 nan 0.000 0.327 50 S C 0.000 174.743 174.600 0.238 0.000 1.055 50 S CA 0.000 58.322 58.200 0.204 0.000 1.107 50 S CB 0.000 63.308 63.200 0.180 0.000 0.593 51 H N 3.896 123.118 119.070 0.254 0.000 2.871 51 H HA 0.132 4.687 4.556 -0.002 0.000 0.355 51 H C 1.365 176.755 175.328 0.104 0.000 1.092 51 H CA 0.946 57.071 56.048 0.128 0.000 1.420 51 H CB 1.003 30.762 29.762 -0.003 0.000 1.400 51 H HN 0.818 nan 8.280 nan 0.000 0.604 52 M N 4.471 124.066 119.600 -0.009 0.000 2.149 52 M HA -0.175 4.305 4.480 -0.002 0.000 0.261 52 M C 1.763 178.184 176.300 0.203 0.000 1.064 52 M CA 1.531 56.871 55.300 0.067 0.000 1.102 52 M CB -0.826 31.747 32.600 -0.045 0.000 1.369 52 M HN 0.641 nan 8.290 nan 0.000 0.408 53 F N -0.285 119.838 119.950 0.289 0.000 2.126 53 F HA -0.247 4.279 4.527 -0.002 0.000 0.299 53 F C 1.431 177.278 175.800 0.079 0.000 1.096 53 F CA 1.743 59.807 58.000 0.106 0.000 1.255 53 F CB -0.313 38.590 39.000 -0.162 0.000 0.997 53 F HN 0.158 nan 8.300 nan 0.000 0.479 54 F N 0.759 120.958 119.950 0.414 0.000 2.234 54 F HA -0.103 4.423 4.527 -0.002 0.000 0.299 54 F C 2.336 178.195 175.800 0.098 0.000 1.087 54 F CA 1.172 59.320 58.000 0.246 0.000 1.340 54 F CB -1.208 37.919 39.000 0.212 0.000 1.031 54 F HN 0.060 nan 8.300 nan 0.000 0.500 55 E N 0.150 120.480 120.200 0.217 0.000 2.110 55 E HA -0.168 4.182 4.350 -0.002 0.000 0.193 55 E C 2.292 178.867 176.600 -0.043 0.000 0.988 55 E CA 1.276 57.723 56.400 0.078 0.000 0.804 55 E CB -0.202 29.524 29.700 0.043 0.000 0.745 55 E HN 0.411 nan 8.360 nan 0.000 0.458 56 I N -0.586 119.878 120.570 -0.175 0.000 2.429 56 I HA -0.133 4.036 4.170 -0.002 0.000 0.247 56 I C 1.337 177.111 176.117 -0.573 0.000 1.099 56 I CA 0.816 61.829 61.300 -0.478 0.000 1.422 56 I CB 0.160 37.675 38.000 -0.808 0.000 1.112 56 I HN 0.006 nan 8.210 nan 0.000 0.430 57 F N 0.594 120.412 119.950 -0.219 0.000 2.678 57 F HA 0.401 4.927 4.527 -0.003 0.000 0.305 57 F C 1.501 177.312 175.800 0.017 0.000 1.090 57 F CA 0.253 58.141 58.000 -0.188 0.000 1.272 57 F CB -0.298 38.405 39.000 -0.495 0.000 1.060 57 F HN 0.116 nan 8.300 nan 0.000 0.576 58 G N 1.106 110.035 108.800 0.216 0.000 2.552 58 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.265 58 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.265 58 G C 1.066 176.167 174.900 0.334 0.000 1.234 58 G CA 0.581 45.817 45.100 0.226 0.000 0.944 58 G HN 0.398 nan 8.290 nan 0.000 0.568 59 T N -1.968 112.699 114.554 0.188 0.000 3.081 59 T HA 0.455 4.804 4.350 -0.002 0.000 0.250 59 T C 2.409 177.223 174.700 0.189 0.000 1.100 59 T CA 1.550 63.746 62.100 0.160 0.000 1.038 59 T CB 0.224 69.106 68.868 0.024 0.000 0.962 59 T HN 2.796 nan 8.240 nan 0.000 0.516 60 G N 1.491 110.407 108.800 0.193 0.000 2.148 60 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.254 60 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.254 60 G C 0.592 175.562 174.900 0.118 0.000 0.981 60 G CA 0.351 45.553 45.100 0.170 0.000 0.670 60 G HN 0.534 nan 8.290 nan 0.000 0.528 61 E N -0.438 119.812 120.200 0.083 0.000 2.526 61 E HA 0.167 4.516 4.350 -0.002 0.000 0.208 61 E C 1.839 178.457 176.600 0.030 0.000 0.997 61 E CA 0.338 56.773 56.400 0.059 0.000 0.961 61 E CB 0.149 29.873 29.700 0.041 0.000 1.030 61 E HN 0.506 nan 8.360 nan 0.000 0.483 62 E N 0.112 120.294 120.200 -0.031 0.000 2.147 62 E HA -0.191 4.158 4.350 -0.002 0.000 0.199 62 E C 0.583 177.004 176.600 -0.299 0.000 1.005 62 E CA 1.444 57.704 56.400 -0.234 0.000 0.810 62 E CB -0.199 29.230 29.700 -0.451 0.000 0.736 62 E HN 0.348 nan 8.360 nan 0.000 0.460 63 Y N -1.664 118.693 120.300 0.095 0.000 2.584 63 Y HA 0.275 4.826 4.550 0.001 0.000 0.254 63 Y C 1.543 177.325 175.900 -0.198 0.000 1.177 63 Y CA -0.426 57.644 58.100 -0.051 0.000 1.216 63 Y CB 0.427 38.837 38.460 -0.084 0.000 1.172 63 Y HN -0.156 nan 8.280 nan 0.000 0.529 64 R N 0.948 121.481 120.500 0.056 0.000 2.193 64 R HA -0.209 4.130 4.340 -0.002 0.000 0.229 64 R C 1.643 177.946 176.300 0.005 0.000 1.110 64 R CA 1.661 57.779 56.100 0.029 0.000 0.988 64 R CB -1.041 29.295 30.300 0.060 0.000 0.871 64 R HN 0.588 nan 8.270 nan 0.000 0.458 65 Y N -2.384 117.946 120.300 0.050 0.000 2.421 65 Y HA 0.011 4.561 4.550 -0.001 0.000 0.292 65 Y C 1.577 177.508 175.900 0.052 0.000 1.136 65 Y CA 0.617 58.741 58.100 0.040 0.000 1.255 65 Y CB -0.691 37.785 38.460 0.026 0.000 0.991 65 Y HN -0.142 nan 8.280 nan 0.000 0.552 66 V N 1.305 120.846 119.914 -0.622 0.000 2.427 66 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 66 V C 2.444 178.462 176.094 -0.127 0.000 1.051 66 V CA 1.801 63.878 62.300 -0.371 0.000 1.048 66 V CB -0.517 31.088 31.823 -0.364 0.000 0.666 66 V HN 0.534 nan 8.190 nan 0.000 0.456 67 L N -0.578 120.592 121.223 -0.089 0.000 2.023 67 L HA -0.120 4.219 4.340 -0.002 0.000 0.205 67 L C 2.444 179.312 176.870 -0.004 0.000 1.073 67 L CA 1.532 56.351 54.840 -0.034 0.000 0.745 67 L CB -0.734 41.313 42.059 -0.020 0.000 0.900 67 L HN 0.279 nan 8.230 nan 0.000 0.435 68 E N -0.116 120.094 120.200 0.017 0.000 2.331 68 E HA -0.133 4.216 4.350 -0.002 0.000 0.199 68 E C 1.291 177.919 176.600 0.047 0.000 1.008 68 E CA 0.414 56.838 56.400 0.040 0.000 0.843 68 E CB 0.049 29.787 29.700 0.063 0.000 0.761 68 E HN 0.268 nan 8.360 nan 0.000 0.507 69 S N 0.000 115.730 115.700 0.049 0.000 0.000 69 S HA 0.000 4.469 4.470 -0.002 0.000 0.000 69 S CA 0.000 58.233 58.200 0.055 0.000 0.000 69 S CB 0.000 63.239 63.200 0.064 0.000 0.000 69 S HN 0.000 nan 8.310 nan 0.000 0.000