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 2jni_1_A DATA FIRST_RESID 1 DATA SEQUENCE RWcVYAYVRI RGVLVRYRRc W 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 R HA 0.000 1.182 4.340 -5.264 0.000 0.208 1 R C 0.000 175.918 176.300 -0.636 0.000 0.893 1 R CA 0.000 54.785 56.100 -2.192 0.000 0.921 1 R CB 0.000 29.693 30.300 -1.012 0.000 0.687 2 W N -1.122 119.918 121.300 -0.433 0.000 3.074 2 W HA 0.401 5.009 4.660 -0.087 0.000 0.332 2 W C -3.230 173.399 176.519 0.183 0.000 1.253 2 W CA -0.639 56.666 57.345 -0.066 0.000 1.180 2 W CB 1.744 31.129 29.460 -0.125 0.000 1.445 2 W HN -0.441 7.773 8.180 0.056 0.000 0.573 3 c N 1.820 120.329 118.600 -0.152 0.000 2.797 3 c HA 0.382 4.697 4.570 -0.524 -0.059 0.306 3 c C -1.435 172.442 174.090 -0.355 0.000 1.207 3 c CA -1.079 55.057 56.329 -0.321 0.000 1.507 3 c CB 2.634 45.067 42.510 -0.129 0.000 2.028 3 c HN -0.028 8.238 8.230 0.060 0.000 0.475 4 V N -2.490 117.156 119.914 -0.447 0.000 3.120 4 V HA 0.556 4.141 4.120 -0.892 0.000 0.303 4 V C -2.597 173.181 176.094 -0.527 0.000 1.238 4 V CA -2.146 59.824 62.300 -0.550 0.000 1.008 4 V CB 3.316 35.028 31.823 -0.185 0.000 1.064 4 V HN 0.681 8.523 8.190 -0.404 0.106 0.434 5 Y N 2.184 122.371 120.300 -0.189 0.000 2.354 5 Y HA 0.883 5.350 4.550 -0.343 -0.122 0.322 5 Y C -0.342 175.173 175.900 -0.641 0.000 1.253 5 Y CA -1.764 56.116 58.100 -0.367 0.000 1.272 5 Y CB 1.739 40.029 38.460 -0.285 0.000 1.255 5 Y HN 0.199 7.920 8.280 -0.932 0.000 0.500 6 A N -1.170 121.053 122.820 -0.996 0.000 2.609 6 A HA 0.374 4.056 4.320 -1.063 0.000 0.291 6 A C -3.194 173.547 177.584 -1.405 0.000 1.096 6 A CA -0.708 50.607 52.037 -1.204 0.000 0.684 6 A CB 2.755 21.343 19.000 -0.686 0.000 1.282 6 A HN 0.672 7.952 8.150 -1.280 0.102 0.412 7 Y N -1.828 118.319 120.300 -0.255 0.000 2.377 7 Y HA 0.893 5.693 4.550 0.056 -0.216 0.339 7 Y C 0.010 176.096 175.900 0.311 0.000 1.011 7 Y CA -2.429 55.699 58.100 0.047 0.000 1.093 7 Y CB 1.836 40.309 38.460 0.022 0.000 1.201 7 Y HN 0.079 8.084 8.280 -0.457 0.000 0.455 8 V N 0.962 121.201 119.914 0.542 0.000 2.864 8 V HA 0.385 4.672 4.120 0.277 0.000 0.314 8 V C -2.009 174.196 176.094 0.185 0.000 1.073 8 V CA -2.944 59.545 62.300 0.316 0.000 0.956 8 V CB 4.784 36.713 31.823 0.177 0.000 1.023 8 V HN 0.908 9.321 8.190 0.541 0.101 0.435 9 R N 7.962 128.532 120.500 0.117 0.000 2.220 9 R HA 0.462 5.023 4.340 0.081 -0.173 0.340 9 R C -1.342 174.987 176.300 0.049 0.000 1.076 9 R CA 0.116 56.262 56.100 0.076 0.000 0.920 9 R CB -0.224 30.112 30.300 0.060 0.000 1.062 9 R HN 0.230 8.564 8.270 0.107 0.000 0.469 10 I N 5.879 126.476 120.570 0.045 0.000 2.569 10 I HA 0.202 4.383 4.170 0.018 0.000 0.290 10 I C -0.636 175.494 176.117 0.022 0.000 1.088 10 I CA -0.657 60.659 61.300 0.026 0.000 1.047 10 I CB 2.858 40.870 38.000 0.021 0.000 1.237 10 I HN 0.969 9.117 8.210 0.054 0.094 0.421 11 R N 5.576 126.084 120.500 0.014 0.000 3.531 11 R HA -0.292 4.052 4.340 0.008 0.000 0.280 11 R C -0.378 175.929 176.300 0.011 0.000 1.130 11 R CA 0.416 56.523 56.100 0.011 0.000 0.757 11 R CB -1.778 28.528 30.300 0.010 0.000 1.218 11 R HN 0.819 9.096 8.270 0.011 0.000 0.454 12 G N -5.378 103.431 108.800 0.014 0.000 2.187 12 G HA2 -0.381 nan 3.960 nan 0.000 0.261 12 G HA3 -0.381 3.584 3.960 0.009 0.000 0.261 12 G C -1.130 173.778 174.900 0.013 0.000 1.000 12 G CA 0.362 45.470 45.100 0.013 0.000 0.718 12 G HN 0.103 8.394 8.290 0.015 0.008 0.519 13 V N -2.524 117.401 119.914 0.018 0.000 3.074 13 V HA 0.222 4.348 4.120 0.009 0.000 0.314 13 V C -1.932 174.181 176.094 0.032 0.000 1.117 13 V CA -2.094 60.216 62.300 0.017 0.000 1.014 13 V CB 3.514 35.344 31.823 0.012 0.000 1.057 13 V HN -0.493 7.519 8.190 0.022 0.191 0.438 14 L N 3.430 124.667 121.223 0.023 0.000 2.265 14 L HA 0.660 5.243 4.340 0.084 -0.192 0.289 14 L C -0.798 176.110 176.870 0.062 0.000 1.033 14 L CA -1.443 53.424 54.840 0.046 0.000 0.814 14 L CB 0.202 42.260 42.059 -0.001 0.000 1.203 14 L HN 0.135 8.366 8.230 0.002 0.000 0.423 15 V N 7.381 127.379 119.914 0.140 0.000 2.547 15 V HA 0.323 4.511 4.120 0.113 0.000 0.299 15 V C -1.437 174.853 176.094 0.328 0.000 1.040 15 V CA -2.559 59.845 62.300 0.173 0.000 0.913 15 V CB 2.000 33.908 31.823 0.142 0.000 0.992 15 V HN 1.061 9.351 8.190 0.167 0.000 0.449 16 R N 4.680 125.357 120.500 0.295 0.000 2.486 16 R HA 0.624 5.371 4.340 0.419 -0.155 0.286 16 R C -0.601 175.856 176.300 0.262 0.000 0.999 16 R CA -0.764 55.537 56.100 0.335 0.000 0.993 16 R CB 1.642 32.142 30.300 0.333 0.000 1.084 16 R HN 0.222 8.606 8.270 0.190 0.000 0.487 17 Y N -0.806 119.556 120.300 0.103 0.000 2.655 17 Y HA 0.423 5.008 4.550 0.059 0.000 0.336 17 Y C -2.318 173.657 175.900 0.124 0.000 1.154 17 Y CA -2.491 55.653 58.100 0.074 0.000 1.055 17 Y CB 2.437 40.925 38.460 0.048 0.000 1.295 17 Y HN 0.859 8.800 8.280 -0.565 0.000 0.465 18 R N 0.427 121.104 120.500 0.296 0.000 2.460 18 R HA 0.665 5.224 4.340 0.366 0.000 0.303 18 R C -0.816 175.600 176.300 0.194 0.000 0.968 18 R CA -1.035 55.242 56.100 0.296 0.000 0.889 18 R CB 2.324 32.817 30.300 0.322 0.000 1.123 18 R HN 0.515 8.960 8.270 0.291 0.000 0.455 19 R N 1.811 122.340 120.500 0.048 0.000 2.888 19 R HA 0.426 4.780 4.340 0.023 0.000 0.266 19 R C -1.601 174.594 176.300 -0.176 0.000 1.020 19 R CA -1.226 54.860 56.100 -0.023 0.000 0.963 19 R CB 3.822 34.125 30.300 0.004 0.000 1.197 19 R HN 0.664 8.774 8.270 -0.056 0.126 0.481 20 c N -1.163 117.300 118.600 -0.227 0.000 3.080 20 c HA 0.453 4.933 4.570 -0.338 -0.113 0.307 20 c C -0.193 173.645 174.090 -0.420 0.000 1.311 20 c CA -1.656 54.488 56.329 -0.308 0.000 1.533 20 c CB 2.564 44.923 42.510 -0.252 0.000 1.970 20 c HN 0.323 8.436 8.230 -0.194 0.000 0.467 21 W N 0.000 120.881 121.300 -0.699 0.000 2.388 21 W HA 0.000 4.190 4.660 -0.783 0.000 0.303 21 W CA 0.000 56.959 57.345 -0.642 0.000 1.226 21 W CB 0.000 29.109 29.460 -0.584 0.000 1.126 21 W HN 0.000 8.208 8.180 0.047 0.000 0.535