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 2r28_1_D DATA FIRST_RESID 393 DATA SEQUENCE KEVIRNKIRA IGKMARVFS 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 393 K HA 0.000 nan 4.320 nan 0.000 0.191 393 K C 0.000 176.601 176.600 0.002 0.000 0.988 393 K CA 0.000 56.288 56.287 0.002 0.000 0.838 393 K CB 0.000 32.501 32.500 0.002 0.000 1.064 394 E N 1.690 121.892 120.200 0.002 0.000 2.418 394 E HA 0.002 4.350 4.350 -0.004 0.000 0.197 394 E C 1.602 178.204 176.600 0.003 0.000 1.026 394 E CA 0.932 57.334 56.400 0.003 0.000 0.862 394 E CB 0.218 29.920 29.700 0.003 0.000 0.799 394 E HN 0.318 nan 8.360 nan 0.000 0.518 395 V N 1.025 120.940 119.914 0.003 0.000 2.358 395 V HA -0.263 3.855 4.120 -0.004 0.000 0.246 395 V C 2.402 178.499 176.094 0.004 0.000 1.047 395 V CA 1.582 63.884 62.300 0.003 0.000 1.035 395 V CB -0.573 31.252 31.823 0.003 0.000 0.658 395 V HN 0.257 nan 8.190 nan 0.000 0.452 396 I N -0.152 120.421 120.570 0.004 0.000 2.163 396 I HA -0.239 3.929 4.170 -0.004 0.000 0.243 396 I C 2.679 178.799 176.117 0.005 0.000 1.085 396 I CA 1.732 63.035 61.300 0.004 0.000 1.347 396 I CB -0.718 37.284 38.000 0.003 0.000 1.044 396 I HN 0.130 nan 8.210 nan 0.000 0.408 397 R N 0.933 121.436 120.500 0.005 0.000 2.120 397 R HA -0.109 4.229 4.340 -0.004 0.000 0.234 397 R C 2.129 178.433 176.300 0.007 0.000 1.123 397 R CA 1.252 57.355 56.100 0.005 0.000 0.975 397 R CB -0.555 29.748 30.300 0.005 0.000 0.866 397 R HN 0.456 nan 8.270 nan 0.000 0.446 398 N N 0.984 119.688 118.700 0.006 0.000 2.043 398 N HA -0.150 4.588 4.740 -0.004 0.000 0.193 398 N C 1.571 177.086 175.510 0.009 0.000 1.037 398 N CA 1.230 54.285 53.050 0.007 0.000 0.851 398 N CB -0.141 38.350 38.487 0.006 0.000 1.027 398 N HN 0.127 nan 8.380 nan 0.000 0.422 399 K N 0.833 121.238 120.400 0.008 0.000 2.097 399 K HA -0.018 4.299 4.320 -0.004 0.000 0.206 399 K C 2.189 178.796 176.600 0.011 0.000 1.049 399 K CA 0.644 56.937 56.287 0.009 0.000 0.933 399 K CB -0.325 32.179 32.500 0.007 0.000 0.717 399 K HN 0.293 nan 8.250 nan 0.000 0.442 400 I N 0.663 121.239 120.570 0.010 0.000 2.202 400 I HA -0.246 3.922 4.170 -0.004 0.000 0.242 400 I C 2.489 178.614 176.117 0.013 0.000 1.091 400 I CA 1.038 62.345 61.300 0.011 0.000 1.368 400 I CB -0.297 37.708 38.000 0.008 0.000 1.058 400 I HN 0.131 nan 8.210 nan 0.000 0.410 401 R N 1.039 121.547 120.500 0.012 0.000 2.096 401 R HA -0.210 4.128 4.340 -0.004 0.000 0.240 401 R C 2.474 178.785 176.300 0.018 0.000 1.139 401 R CA 1.736 57.843 56.100 0.013 0.000 0.952 401 R CB -0.647 29.659 30.300 0.011 0.000 0.854 401 R HN 0.396 nan 8.270 nan 0.000 0.436 402 A N 1.197 124.029 122.820 0.020 0.000 1.908 402 A HA -0.173 4.145 4.320 -0.004 0.000 0.218 402 A C 2.188 179.794 177.584 0.036 0.000 1.181 402 A CA 1.375 53.429 52.037 0.028 0.000 0.627 402 A CB -0.526 18.489 19.000 0.025 0.000 0.818 402 A HN 0.216 nan 8.150 nan 0.000 0.445 403 I N -0.378 120.210 120.570 0.030 0.000 2.208 403 I HA -0.230 3.938 4.170 -0.004 0.000 0.245 403 I C 2.690 178.831 176.117 0.041 0.000 1.097 403 I CA 1.224 62.545 61.300 0.034 0.000 1.363 403 I CB -0.518 37.496 38.000 0.023 0.000 1.051 403 I HN 0.408 nan 8.210 nan 0.000 0.413 404 G N 0.460 109.278 108.800 0.030 0.000 2.418 404 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.217 404 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.217 404 G C 1.739 176.657 174.900 0.031 0.000 1.158 404 G CA 0.504 45.621 45.100 0.027 0.000 0.771 404 G HN 0.270 nan 8.290 nan 0.000 0.545 405 K N -0.438 119.980 120.400 0.031 0.000 2.026 405 K HA -0.026 4.292 4.320 -0.004 0.000 0.208 405 K C 2.651 179.280 176.600 0.049 0.000 1.048 405 K CA 1.213 57.517 56.287 0.028 0.000 0.929 405 K CB -0.243 32.273 32.500 0.026 0.000 0.713 405 K HN 0.211 nan 8.250 nan 0.000 0.439 406 M N 0.187 119.843 119.600 0.094 0.000 2.175 406 M HA -0.077 4.401 4.480 -0.004 0.000 0.264 406 M C 2.413 178.851 176.300 0.230 0.000 1.063 406 M CA 1.191 56.612 55.300 0.202 0.000 1.119 406 M CB -1.039 31.691 32.600 0.217 0.000 1.377 406 M HN 0.119 nan 8.290 nan 0.000 0.415 407 A N 0.268 123.168 122.820 0.133 0.000 1.933 407 A HA -0.177 4.141 4.320 -0.004 0.000 0.218 407 A C 2.365 179.993 177.584 0.074 0.000 1.175 407 A CA 1.615 53.718 52.037 0.110 0.000 0.628 407 A CB -0.604 18.434 19.000 0.064 0.000 0.814 407 A HN 0.417 nan 8.150 nan 0.000 0.444 408 R N -0.803 119.716 120.500 0.032 0.000 2.080 408 R HA -0.106 4.232 4.340 -0.004 0.000 0.236 408 R C 2.080 178.345 176.300 -0.059 0.000 1.137 408 R CA 1.691 57.786 56.100 -0.009 0.000 0.943 408 R CB -0.584 29.705 30.300 -0.019 0.000 0.846 408 R HN 0.370 nan 8.270 nan 0.000 0.431 409 V N -0.039 119.799 119.914 -0.127 0.000 2.343 409 V HA -0.210 3.908 4.120 -0.004 0.000 0.247 409 V C 1.369 177.171 176.094 -0.486 0.000 1.051 409 V CA 1.682 63.767 62.300 -0.359 0.000 1.036 409 V CB -0.324 31.183 31.823 -0.527 0.000 0.654 409 V HN 0.231 nan 8.190 nan 0.000 0.451 410 F N -0.710 119.240 119.950 -0.000 0.000 2.653 410 F HA 0.403 4.930 4.527 -0.000 0.000 0.304 410 F C 0.959 176.759 175.800 -0.000 0.000 1.092 410 F CA 0.302 58.302 58.000 -0.000 0.000 1.279 410 F CB 0.356 39.356 39.000 -0.000 0.000 1.044 410 F HN 0.101 nan 8.300 nan 0.000 0.564 411 S N 0.000 115.767 115.700 0.112 0.000 2.498 411 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 411 S CA 0.000 58.246 58.200 0.076 0.000 1.107 411 S CB 0.000 63.245 63.200 0.075 0.000 0.593 411 S HN 0.000 nan 8.310 nan 0.000 0.517