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 2w73_1_K DATA FIRST_RESID 395 DATA SEQUENCE VIRNKIRAIG KMARVFS 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 395 V HA 0.000 nan 4.120 nan 0.000 0.244 395 V C 0.000 176.095 176.094 0.001 0.000 1.182 395 V CA 0.000 62.301 62.300 0.001 0.000 1.235 395 V CB 0.000 31.823 31.823 0.001 0.000 1.184 396 I N 0.802 121.373 120.570 0.001 0.000 2.353 396 I HA -0.030 4.141 4.170 0.000 0.000 0.248 396 I C 2.433 178.551 176.117 0.001 0.000 1.119 396 I CA 1.823 63.123 61.300 0.000 0.000 1.417 396 I CB -0.488 37.512 38.000 0.000 0.000 1.078 396 I HN 0.171 nan 8.210 nan 0.000 0.421 397 R N 0.562 121.064 120.500 0.002 0.000 2.115 397 R HA -0.061 4.279 4.340 0.000 0.000 0.226 397 R C 1.988 178.290 176.300 0.004 0.000 1.100 397 R CA 0.930 57.031 56.100 0.003 0.000 0.980 397 R CB -0.371 29.930 30.300 0.003 0.000 0.875 397 R HN 0.427 nan 8.270 nan 0.000 0.445 398 N N 1.040 119.743 118.700 0.004 0.000 2.120 398 N HA -0.176 4.565 4.740 0.000 0.000 0.188 398 N C 1.635 177.148 175.510 0.006 0.000 1.024 398 N CA 1.200 54.253 53.050 0.005 0.000 0.852 398 N CB -0.103 38.387 38.487 0.005 0.000 1.003 398 N HN 0.068 nan 8.380 nan 0.000 0.424 399 K N 1.131 121.533 120.400 0.003 0.000 2.097 399 K HA 0.077 4.397 4.320 0.000 0.000 0.206 399 K C 1.974 178.576 176.600 0.003 0.000 1.049 399 K CA 0.691 56.979 56.287 0.002 0.000 0.933 399 K CB -0.185 32.314 32.500 -0.001 0.000 0.717 399 K HN 0.102 nan 8.250 nan 0.000 0.442 400 I N 0.091 120.663 120.570 0.004 0.000 2.202 400 I HA -0.247 3.924 4.170 0.000 0.000 0.242 400 I C 2.377 178.499 176.117 0.008 0.000 1.091 400 I CA 1.163 62.466 61.300 0.005 0.000 1.368 400 I CB -0.163 37.840 38.000 0.004 0.000 1.058 400 I HN 0.127 nan 8.210 nan 0.000 0.410 401 R N 0.544 121.050 120.500 0.009 0.000 2.096 401 R HA -0.138 4.202 4.340 0.000 0.000 0.235 401 R C 2.430 178.740 176.300 0.017 0.000 1.127 401 R CA 1.424 57.531 56.100 0.012 0.000 0.968 401 R CB -0.402 29.905 30.300 0.011 0.000 0.861 401 R HN 0.378 nan 8.270 nan 0.000 0.440 402 A N 0.986 123.816 122.820 0.016 0.000 1.877 402 A HA -0.180 4.141 4.320 0.000 0.000 0.216 402 A C 2.047 179.647 177.584 0.027 0.000 1.186 402 A CA 1.226 53.276 52.037 0.021 0.000 0.620 402 A CB -0.384 18.626 19.000 0.016 0.000 0.822 402 A HN 0.237 nan 8.150 nan 0.000 0.443 403 I N 0.017 120.597 120.570 0.017 0.000 2.315 403 I HA -0.072 4.098 4.170 0.000 0.000 0.248 403 I C 2.319 178.453 176.117 0.028 0.000 1.117 403 I CA 1.390 62.699 61.300 0.015 0.000 1.404 403 I CB -0.549 37.452 38.000 0.002 0.000 1.071 403 I HN 0.237 nan 8.210 nan 0.000 0.419 404 G N -0.259 108.557 108.800 0.026 0.000 2.408 404 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 404 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 404 G C 1.775 176.700 174.900 0.042 0.000 1.150 404 G CA 0.817 45.935 45.100 0.029 0.000 0.776 404 G HN 0.368 nan 8.290 nan 0.000 0.542 405 K N -0.523 119.903 120.400 0.044 0.000 2.032 405 K HA -0.060 4.260 4.320 0.000 0.000 0.209 405 K C 2.549 179.205 176.600 0.093 0.000 1.048 405 K CA 1.291 57.610 56.287 0.054 0.000 0.927 405 K CB -0.161 32.368 32.500 0.049 0.000 0.712 405 K HN 0.107 nan 8.250 nan 0.000 0.441 406 M N 0.376 120.049 119.600 0.122 0.000 2.213 406 M HA -0.079 4.402 4.480 0.000 0.000 0.263 406 M C 2.299 178.756 176.300 0.262 0.000 1.062 406 M CA 1.484 56.927 55.300 0.238 0.000 1.105 406 M CB -1.081 31.603 32.600 0.140 0.000 1.385 406 M HN 0.291 nan 8.290 nan 0.000 0.417 407 A N -0.195 122.705 122.820 0.134 0.000 1.933 407 A HA -0.204 4.116 4.320 0.000 0.000 0.218 407 A C 2.376 180.026 177.584 0.110 0.000 1.175 407 A CA 1.946 54.049 52.037 0.110 0.000 0.628 407 A CB -0.656 18.379 19.000 0.058 0.000 0.814 407 A HN 0.472 nan 8.150 nan 0.000 0.444 408 R N -0.576 119.975 120.500 0.084 0.000 2.062 408 R HA -0.067 4.273 4.340 0.000 0.000 0.231 408 R C 1.932 178.247 176.300 0.026 0.000 1.136 408 R CA 1.715 57.843 56.100 0.046 0.000 0.948 408 R CB -0.420 29.896 30.300 0.027 0.000 0.845 408 R HN 0.263 nan 8.270 nan 0.000 0.430 409 V N 0.280 120.208 119.914 0.024 0.000 2.407 409 V HA -0.194 3.927 4.120 0.000 0.000 0.248 409 V C 1.481 177.401 176.094 -0.289 0.000 1.055 409 V CA 1.609 63.825 62.300 -0.140 0.000 1.049 409 V CB -0.421 31.287 31.823 -0.191 0.000 0.662 409 V HN 0.274 nan 8.190 nan 0.000 0.455 410 F N 0.407 120.357 119.950 -0.000 0.000 2.732 410 F HA 0.192 4.719 4.527 -0.000 0.000 0.303 410 F C 1.331 177.131 175.800 -0.000 0.000 1.110 410 F CA 0.080 58.080 58.000 -0.000 0.000 1.355 410 F CB -0.109 38.891 39.000 -0.000 0.000 1.081 410 F HN 0.188 nan 8.300 nan 0.000 0.565 411 S N 0.000 115.761 115.700 0.101 0.000 0.000 411 S HA 0.000 4.470 4.470 0.000 0.000 0.000 411 S CA 0.000 58.237 58.200 0.061 0.000 0.000 411 S CB 0.000 63.234 63.200 0.056 0.000 0.000 411 S HN 0.000 nan 8.310 nan 0.000 0.000