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 2jmx_1_B DATA FIRST_RESID 1 DATA SEQUENCE QKTGTAEVSS ILEERILGAD TSVDL 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 1 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 1 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 1 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 2 K N 2.937 123.337 120.400 -0.000 0.000 2.533 2 K HA 0.412 4.732 4.320 -0.000 0.000 0.207 2 K C -1.275 175.325 176.600 -0.000 0.000 1.052 2 K CA 0.072 56.359 56.287 -0.000 0.000 1.030 2 K CB -0.072 32.428 32.500 -0.000 0.000 1.522 2 K HN 0.289 8.539 8.250 -0.000 0.000 0.543 3 T N 0.016 114.570 114.554 -0.000 0.000 2.841 3 T HA 0.141 4.491 4.350 -0.000 0.000 0.296 3 T C 0.076 174.776 174.700 -0.000 0.000 1.166 3 T CA -0.552 61.548 62.100 -0.000 0.000 1.007 3 T CB 1.594 70.462 68.868 -0.000 0.000 1.253 3 T HN -0.245 7.995 8.240 -0.000 0.000 0.511 4 G N 0.962 109.762 108.800 -0.000 0.000 2.481 4 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.234 4 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.234 4 G C -1.361 173.539 174.900 -0.000 0.000 2.038 4 G CA -0.441 44.659 45.100 -0.000 0.000 0.899 4 G HN -0.003 8.287 8.290 -0.000 0.000 0.543 5 T N 0.585 115.139 114.554 -0.000 0.000 2.912 5 T HA 0.315 4.665 4.350 -0.000 0.000 0.288 5 T C -0.840 173.860 174.700 -0.000 0.000 1.030 5 T CA -0.603 61.497 62.100 -0.000 0.000 1.020 5 T CB 1.735 70.603 68.868 -0.000 0.000 1.056 5 T HN -0.363 7.877 8.240 -0.000 0.000 0.480 6 A N 3.588 126.408 122.820 -0.000 0.000 3.365 6 A HA 0.046 4.366 4.320 -0.000 0.000 0.258 6 A C -1.352 176.232 177.584 -0.000 0.000 0.964 6 A CA 0.103 52.140 52.037 -0.000 0.000 0.988 6 A CB 0.700 19.700 19.000 -0.000 0.000 1.193 6 A HN -0.019 8.131 8.150 -0.000 0.000 0.508 7 E N -1.566 118.634 120.200 -0.000 0.000 2.320 7 E HA -0.311 4.039 4.350 -0.000 0.000 0.234 7 E C -0.129 176.471 176.600 -0.000 0.000 1.183 7 E CA -0.008 56.392 56.400 -0.000 0.000 0.713 7 E CB -0.538 29.162 29.700 -0.000 0.000 1.226 7 E HN 0.233 8.593 8.360 -0.000 0.000 0.382 8 V N 0.644 120.558 119.914 -0.000 0.000 2.332 8 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 8 V C 1.616 177.710 176.094 -0.000 0.000 1.055 8 V CA 2.896 65.196 62.300 -0.000 0.000 1.038 8 V CB -0.149 31.674 31.823 -0.000 0.000 0.651 8 V HN 0.013 8.203 8.190 -0.000 0.000 0.450 9 S N -2.321 113.379 115.700 -0.000 0.000 2.400 9 S HA -0.250 4.220 4.470 -0.000 0.000 0.232 9 S C 2.065 176.665 174.600 -0.000 0.000 1.025 9 S CA 3.565 61.765 58.200 -0.000 0.000 0.993 9 S CB -0.527 62.673 63.200 -0.000 0.000 0.808 9 S HN 0.078 8.388 8.310 -0.000 0.000 0.478 10 S N 2.008 117.708 115.700 -0.000 0.000 2.345 10 S HA -0.252 4.218 4.470 -0.000 0.000 0.220 10 S C 1.898 176.498 174.600 -0.000 0.000 1.031 10 S CA 3.175 61.375 58.200 -0.000 0.000 0.996 10 S CB -0.186 63.014 63.200 -0.000 0.000 0.882 10 S HN -0.666 7.526 8.310 -0.000 0.118 0.445 11 I N 2.544 123.114 120.570 -0.000 0.000 2.335 11 I HA -0.384 3.786 4.170 -0.000 0.000 0.251 11 I C 1.313 177.430 176.117 -0.000 0.000 1.129 11 I CA 2.982 64.282 61.300 -0.000 0.000 1.402 11 I CB -0.085 37.916 38.000 -0.000 0.000 1.069 11 I HN -0.704 7.506 8.210 -0.000 0.000 0.424 12 L N -0.422 120.801 121.223 -0.000 0.000 2.093 12 L HA -0.432 3.908 4.340 -0.000 0.000 0.208 12 L C 1.213 178.083 176.870 -0.000 0.000 1.085 12 L CA 3.417 58.257 54.840 -0.000 0.000 0.755 12 L CB -0.402 41.657 42.059 -0.000 0.000 0.904 12 L HN -0.203 7.923 8.230 -0.000 0.104 0.435 13 E N -0.906 119.294 120.200 -0.000 0.000 2.085 13 E HA -0.508 3.842 4.350 -0.000 0.000 0.194 13 E C 1.852 178.452 176.600 -0.000 0.000 0.994 13 E CA 3.539 59.939 56.400 -0.000 0.000 0.801 13 E CB -0.330 29.370 29.700 -0.000 0.000 0.743 13 E HN -0.595 7.677 8.360 -0.000 0.088 0.453 14 E N -1.203 118.997 120.200 -0.000 0.000 2.110 14 E HA -0.341 4.088 4.350 -0.000 -0.079 0.193 14 E C 2.397 178.997 176.600 -0.000 0.000 0.988 14 E CA 2.941 59.341 56.400 -0.000 0.000 0.804 14 E CB -0.177 29.523 29.700 -0.000 0.000 0.745 14 E HN -0.709 7.651 8.360 -0.000 0.000 0.458 15 R N -1.903 118.597 120.500 -0.000 0.000 2.096 15 R HA -0.219 4.121 4.340 -0.000 0.000 0.235 15 R C 1.669 177.969 176.300 -0.000 0.000 1.127 15 R CA 2.349 58.449 56.100 -0.000 0.000 0.968 15 R CB -0.348 29.952 30.300 -0.000 0.000 0.861 15 R HN -0.720 7.466 8.270 -0.000 0.084 0.440 16 I N -2.815 117.755 120.570 -0.000 0.000 2.584 16 I HA -0.227 3.943 4.170 -0.000 0.000 0.255 16 I C 0.247 176.364 176.117 -0.000 0.000 1.145 16 I CA 2.591 63.891 61.300 -0.000 0.000 1.462 16 I CB 0.996 38.996 38.000 -0.000 0.000 1.102 16 I HN -0.612 7.503 8.210 -0.000 0.095 0.433 17 L N -4.511 116.712 121.223 -0.000 0.000 2.920 17 L HA 0.183 4.523 4.340 -0.000 0.000 0.168 17 L C -0.123 176.747 176.870 -0.000 0.000 1.141 17 L CA 0.111 54.951 54.840 -0.000 0.000 0.859 17 L CB 2.206 44.265 42.059 -0.000 0.000 1.398 17 L HN -0.255 7.975 8.230 -0.000 0.000 0.517 18 G N -0.222 108.578 108.800 -0.000 0.000 2.392 18 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.290 18 G HA3 -0.290 3.723 3.960 -0.000 -0.052 0.290 18 G C -0.223 174.677 174.900 -0.000 0.000 1.032 18 G CA 0.514 45.614 45.100 -0.000 0.000 1.269 18 G HN -0.539 7.751 8.290 -0.000 0.000 0.511 19 A N 1.116 123.936 122.820 -0.000 0.000 2.674 19 A HA 0.218 4.538 4.320 -0.000 0.000 0.286 19 A C -1.370 176.214 177.584 -0.000 0.000 0.980 19 A CA -0.614 51.423 52.037 -0.000 0.000 1.028 19 A CB 1.058 20.058 19.000 -0.000 0.000 1.199 19 A HN -0.033 8.117 8.150 -0.000 0.000 0.499 20 D N -0.346 120.054 120.400 -0.000 0.000 2.365 20 D HA 0.193 4.833 4.640 -0.000 0.000 0.235 20 D C -1.312 174.988 176.300 -0.000 0.000 1.368 20 D CA 0.719 54.719 54.000 -0.000 0.000 1.001 20 D CB 1.176 41.976 40.800 -0.000 0.000 1.364 20 D HN -0.168 8.202 8.370 -0.000 0.000 0.577 21 T N -1.919 112.635 114.554 -0.000 0.000 2.912 21 T HA 0.349 4.699 4.350 -0.000 0.000 0.299 21 T C -0.379 174.321 174.700 -0.000 0.000 1.052 21 T CA -0.458 61.642 62.100 -0.000 0.000 0.996 21 T CB 1.836 70.704 68.868 -0.000 0.000 1.070 21 T HN -0.166 8.074 8.240 -0.000 0.000 0.465 22 S N 3.277 118.977 115.700 -0.000 0.000 2.694 22 S HA 0.027 4.497 4.470 -0.000 0.000 0.232 22 S C -0.927 173.673 174.600 -0.000 0.000 1.017 22 S CA -0.136 58.064 58.200 -0.000 0.000 1.139 22 S CB 0.458 63.658 63.200 -0.000 0.000 1.247 22 S HN 0.151 8.461 8.310 -0.000 0.000 0.452 23 V N 1.281 121.195 119.914 -0.000 0.000 5.842 23 V HA -0.354 3.766 4.120 -0.000 0.000 0.251 23 V C -1.784 174.310 176.094 -0.000 0.000 0.667 23 V CA 0.635 62.934 62.300 -0.000 0.000 0.844 23 V CB -0.183 31.640 31.823 -0.000 0.000 0.924 23 V HN -0.090 8.100 8.190 -0.000 0.000 0.443 24 D N 1.705 122.105 120.400 -0.000 0.000 2.575 24 D HA 0.275 4.915 4.640 -0.000 0.000 0.250 24 D C -1.759 174.541 176.300 -0.000 0.000 1.279 24 D CA -0.181 53.819 54.000 -0.000 0.000 0.925 24 D CB 1.004 41.804 40.800 -0.000 0.000 1.261 24 D HN -0.091 8.279 8.370 -0.000 0.000 0.567 25 L N 0.000 121.223 121.223 -0.000 0.000 0.000 25 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 25 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 25 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 25 L HN 0.000 8.230 8.230 -0.000 0.000 0.000