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 3bz1_1_y DATA FIRST_RESID 19 DATA SEQUENCE IAQLTMIAMI GIAGPMIIFL LAVRRGNL 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 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.116 176.117 -0.001 0.000 1.063 19 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 19 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 20 A N 3.051 125.870 122.820 -0.002 0.000 3.258 20 A HA 0.340 4.660 4.320 0.000 0.000 0.318 20 A C 0.452 178.034 177.584 -0.002 0.000 0.990 20 A CA -0.259 51.777 52.037 -0.002 0.000 0.885 20 A CB -0.060 18.939 19.000 -0.002 0.000 1.090 20 A HN 0.413 nan 8.150 nan 0.000 0.479 21 Q N 0.895 120.694 119.800 -0.002 0.000 2.344 21 Q HA 0.029 4.369 4.340 0.000 0.000 0.212 21 Q C -0.015 175.984 176.000 -0.002 0.000 0.943 21 Q CA 0.330 56.132 55.803 -0.002 0.000 0.955 21 Q CB -0.529 28.209 28.738 -0.001 0.000 1.000 21 Q HN 0.596 nan 8.270 nan 0.000 0.488 22 L N 0.655 121.877 121.223 -0.003 0.000 2.291 22 L HA -0.066 4.274 4.340 0.000 0.000 0.214 22 L C 2.561 179.429 176.870 -0.004 0.000 1.120 22 L CA 1.652 56.490 54.840 -0.003 0.000 0.799 22 L CB -0.963 41.094 42.059 -0.004 0.000 0.925 22 L HN 0.270 nan 8.230 nan 0.000 0.446 23 T N -0.944 113.608 114.554 -0.003 0.000 2.665 23 T HA -0.255 4.095 4.350 0.000 0.000 0.268 23 T C 2.021 176.719 174.700 -0.003 0.000 1.035 23 T CA 1.555 63.653 62.100 -0.003 0.000 1.151 23 T CB 0.016 68.882 68.868 -0.003 0.000 0.862 23 T HN 0.043 nan 8.240 nan 0.000 0.438 24 M N 1.057 120.656 119.600 -0.002 0.000 2.315 24 M HA 0.016 4.496 4.480 0.000 0.000 0.264 24 M C 2.400 178.699 176.300 -0.002 0.000 1.075 24 M CA 1.589 56.888 55.300 -0.001 0.000 1.093 24 M CB -1.705 30.895 32.600 -0.001 0.000 1.251 24 M HN 0.387 nan 8.290 nan 0.000 0.449 25 I N 0.679 121.248 120.570 -0.002 0.000 2.151 25 I HA -0.415 3.755 4.170 0.000 0.000 0.236 25 I C 2.590 178.705 176.117 -0.004 0.000 1.000 25 I CA 2.063 63.361 61.300 -0.003 0.000 1.285 25 I CB -1.488 36.510 38.000 -0.003 0.000 0.994 25 I HN 0.389 nan 8.210 nan 0.000 0.396 26 A N 1.186 124.002 122.820 -0.006 0.000 1.916 26 A HA -0.346 3.974 4.320 0.000 0.000 0.224 26 A C 2.332 179.911 177.584 -0.008 0.000 1.366 26 A CA 3.308 55.340 52.037 -0.008 0.000 0.692 26 A CB -1.020 17.975 19.000 -0.009 0.000 0.841 26 A HN 0.591 nan 8.150 nan 0.000 0.480 27 M N -0.610 118.986 119.600 -0.005 0.000 2.077 27 M HA -0.014 4.466 4.480 0.000 0.000 0.261 27 M C 2.318 178.617 176.300 -0.001 0.000 1.070 27 M CA 1.970 57.267 55.300 -0.004 0.000 1.125 27 M CB -0.728 31.871 32.600 -0.001 0.000 1.339 27 M HN 0.662 nan 8.290 nan 0.000 0.409 28 I N -0.506 120.065 120.570 0.000 0.000 2.850 28 I HA -0.031 4.139 4.170 0.000 0.000 0.266 28 I C 1.869 177.987 176.117 0.001 0.000 1.257 28 I CA 1.413 62.715 61.300 0.002 0.000 1.465 28 I CB -0.598 37.403 38.000 0.002 0.000 1.091 28 I HN 0.216 nan 8.210 nan 0.000 0.467 29 G N 2.564 111.363 108.800 -0.002 0.000 2.441 29 G HA2 -0.006 3.954 3.960 0.000 0.000 0.212 29 G HA3 -0.006 3.954 3.960 0.000 0.000 0.212 29 G C 1.570 176.466 174.900 -0.006 0.000 1.164 29 G CA 0.642 45.740 45.100 -0.004 0.000 0.811 29 G HN 0.642 nan 8.290 nan 0.000 0.535 30 I N -1.076 119.488 120.570 -0.011 0.000 3.428 30 I HA 0.375 4.545 4.170 0.000 0.000 0.286 30 I C 2.443 178.557 176.117 -0.004 0.000 1.287 30 I CA 0.686 61.975 61.300 -0.018 0.000 1.396 30 I CB 0.005 37.986 38.000 -0.032 0.000 1.062 30 I HN 0.097 nan 8.210 nan 0.000 0.471 31 A N 2.417 125.240 122.820 0.005 0.000 1.873 31 A HA 0.052 4.372 4.320 0.000 0.000 0.215 31 A C 2.415 180.013 177.584 0.024 0.000 1.186 31 A CA 1.615 53.662 52.037 0.017 0.000 0.616 31 A CB -1.466 17.542 19.000 0.014 0.000 0.823 31 A HN 0.473 nan 8.150 nan 0.000 0.442 32 G N 0.573 109.383 108.800 0.017 0.000 2.514 32 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 32 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 32 G C 0.112 175.031 174.900 0.031 0.000 1.198 32 G CA 1.387 46.500 45.100 0.021 0.000 0.780 32 G HN 0.560 nan 8.290 nan 0.000 0.565 33 P HA -0.057 nan 4.420 nan 0.000 0.221 33 P C 2.006 179.357 177.300 0.085 0.000 1.150 33 P CA 0.946 64.069 63.100 0.039 0.000 0.800 33 P CB -0.057 31.647 31.700 0.005 0.000 0.787 34 M N 0.637 120.283 119.600 0.077 0.000 2.067 34 M HA -0.097 4.383 4.480 0.000 0.000 0.260 34 M C 2.316 178.719 176.300 0.171 0.000 1.069 34 M CA 1.469 56.859 55.300 0.149 0.000 1.117 34 M CB -1.452 31.206 32.600 0.098 0.000 1.334 34 M HN -0.008 nan 8.290 nan 0.000 0.407 35 I N -0.839 119.788 120.570 0.095 0.000 3.294 35 I HA -0.147 4.023 4.170 0.000 0.000 0.287 35 I C 1.421 177.572 176.117 0.057 0.000 1.328 35 I CA 0.777 62.116 61.300 0.065 0.000 1.375 35 I CB -0.521 37.503 38.000 0.040 0.000 1.045 35 I HN 0.315 nan 8.210 nan 0.000 0.522 36 I N -3.274 117.349 120.570 0.088 0.000 4.338 36 I HA 0.279 4.449 4.170 0.000 0.000 0.315 36 I C 1.801 177.972 176.117 0.089 0.000 1.262 36 I CA 0.096 61.437 61.300 0.067 0.000 1.298 36 I CB -0.659 37.380 38.000 0.064 0.000 1.257 36 I HN 0.046 nan 8.210 nan 0.000 0.444 37 F N 2.677 122.627 119.950 -0.000 0.000 2.075 37 F HA 0.009 4.536 4.527 -0.000 0.000 0.297 37 F C 1.866 177.666 175.800 -0.000 0.000 1.113 37 F CA 1.961 59.961 58.000 -0.000 0.000 1.218 37 F CB -0.487 38.513 39.000 -0.000 0.000 0.984 37 F HN 0.008 nan 8.300 nan 0.000 0.472 38 L N 0.214 121.296 121.223 -0.234 0.000 2.189 38 L HA -0.246 4.094 4.340 0.000 0.000 0.214 38 L C 2.382 179.095 176.870 -0.262 0.000 1.097 38 L CA 1.012 55.647 54.840 -0.342 0.000 0.764 38 L CB -0.785 41.227 42.059 -0.078 0.000 0.900 38 L HN 0.317 nan 8.230 nan 0.000 0.436 39 L N -0.800 120.330 121.223 -0.155 0.000 2.240 39 L HA -0.039 4.301 4.340 0.000 0.000 0.211 39 L C 2.733 179.529 176.870 -0.123 0.000 1.106 39 L CA 0.607 55.385 54.840 -0.104 0.000 0.793 39 L CB -0.508 41.524 42.059 -0.045 0.000 0.927 39 L HN 0.202 nan 8.230 nan 0.000 0.446 40 A N -0.450 122.270 122.820 -0.166 0.000 2.014 40 A HA -0.043 4.277 4.320 0.000 0.000 0.218 40 A C 2.220 179.688 177.584 -0.193 0.000 1.163 40 A CA 0.983 52.940 52.037 -0.133 0.000 0.652 40 A CB -0.288 18.670 19.000 -0.069 0.000 0.808 40 A HN 0.176 nan 8.150 nan 0.000 0.449 41 V N 0.020 119.734 119.914 -0.332 0.000 2.283 41 V HA -0.119 4.001 4.120 0.000 0.000 0.239 41 V C 2.082 178.075 176.094 -0.168 0.000 1.035 41 V CA 1.490 63.615 62.300 -0.292 0.000 1.018 41 V CB -0.701 30.861 31.823 -0.435 0.000 0.658 41 V HN 0.474 nan 8.190 nan 0.000 0.459 42 R N 0.817 121.222 120.500 -0.158 0.000 2.366 42 R HA 0.121 4.461 4.340 0.000 0.000 0.201 42 R C 0.873 177.128 176.300 -0.075 0.000 1.057 42 R CA 0.534 56.576 56.100 -0.097 0.000 1.086 42 R CB -0.913 29.337 30.300 -0.083 0.000 0.914 42 R HN 0.504 nan 8.270 nan 0.000 0.476 43 R N 1.278 121.727 120.500 -0.084 0.000 2.223 43 R HA -0.133 4.207 4.340 0.000 0.000 0.256 43 R C 0.235 176.510 176.300 -0.042 0.000 1.013 43 R CA 1.176 57.241 56.100 -0.058 0.000 0.970 43 R CB -2.351 27.921 30.300 -0.046 0.000 2.597 43 R HN 0.638 nan 8.270 nan 0.000 0.514 44 G N 0.536 109.314 108.800 -0.037 0.000 2.169 44 G HA2 0.523 4.483 3.960 0.000 0.000 0.286 44 G HA3 0.523 4.483 3.960 0.000 0.000 0.286 44 G C -0.083 174.804 174.900 -0.020 0.000 1.742 44 G CA 0.383 45.468 45.100 -0.026 0.000 0.904 44 G HN 1.820 nan 8.290 nan 0.000 0.735 45 N N -1.216 117.476 118.700 -0.014 0.000 2.882 45 N HA -0.148 4.592 4.740 0.000 0.000 0.249 45 N C 0.626 176.132 175.510 -0.007 0.000 1.079 45 N CA 1.071 54.115 53.050 -0.010 0.000 0.800 45 N CB -1.146 37.335 38.487 -0.010 0.000 1.124 45 N HN 0.610 nan 8.380 nan 0.000 0.557 46 L N 0.000 121.219 121.223 -0.006 0.000 2.949 46 L HA 0.000 4.340 4.340 0.000 0.000 0.249 46 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 46 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 46 L HN 0.000 nan 8.230 nan 0.000 0.502