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 3bz2_1_X DATA FIRST_RESID 11 DATA SEQUENCE TITPSLKGFF IGLLSGAVVL GLTFAVLIAI SQIDKVQ 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.708 174.700 0.013 0.000 1.109 11 T CA 0.000 62.104 62.100 0.007 0.000 1.349 11 T CB 0.000 68.879 68.868 0.018 0.000 0.612 12 I N 4.324 124.906 120.570 0.020 0.000 4.936 12 I HA -0.157 4.013 4.170 0.000 0.000 0.126 12 I C 0.577 176.698 176.117 0.007 0.000 1.225 12 I CA 1.671 62.989 61.300 0.031 0.000 2.654 12 I CB -1.567 36.489 38.000 0.093 0.000 2.044 12 I HN 0.892 nan 8.210 nan 0.000 0.324 13 T N 4.216 118.754 114.554 -0.027 0.000 2.849 13 T HA 0.457 4.807 4.350 0.000 0.000 0.284 13 T C -1.186 173.498 174.700 -0.027 0.000 1.004 13 T CA -0.971 61.114 62.100 -0.026 0.000 1.021 13 T CB 1.238 70.082 68.868 -0.039 0.000 1.013 13 T HN 0.229 nan 8.240 nan 0.000 0.527 14 P HA -0.185 nan 4.420 nan 0.000 0.216 14 P C 1.884 179.174 177.300 -0.017 0.000 1.154 14 P CA 1.763 64.859 63.100 -0.007 0.000 0.865 14 P CB -0.160 31.538 31.700 -0.003 0.000 0.789 15 S N -1.126 114.554 115.700 -0.032 0.000 2.453 15 S HA -0.065 4.405 4.470 0.000 0.000 0.231 15 S C 1.852 176.412 174.600 -0.067 0.000 1.005 15 S CA 0.451 58.630 58.200 -0.035 0.000 0.949 15 S CB -1.342 61.833 63.200 -0.042 0.000 0.774 15 S HN 0.030 nan 8.310 nan 0.000 0.510 16 L N 1.934 123.084 121.223 -0.122 0.000 2.109 16 L HA 0.093 4.433 4.340 0.000 0.000 0.207 16 L C 2.348 179.017 176.870 -0.335 0.000 1.086 16 L CA 2.031 56.713 54.840 -0.265 0.000 0.760 16 L CB -0.857 41.056 42.059 -0.244 0.000 0.910 16 L HN 0.447 nan 8.230 nan 0.000 0.437 17 K N -0.351 119.983 120.400 -0.110 0.000 2.057 17 K HA -0.101 4.219 4.320 0.000 0.000 0.206 17 K C 1.939 178.570 176.600 0.052 0.000 1.050 17 K CA 1.349 57.656 56.287 0.033 0.000 0.935 17 K CB -0.314 32.228 32.500 0.070 0.000 0.715 17 K HN 0.349 nan 8.250 nan 0.000 0.439 18 G N 0.587 109.400 108.800 0.022 0.000 2.422 18 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 18 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 18 G C 1.302 176.233 174.900 0.052 0.000 1.146 18 G CA 0.580 45.703 45.100 0.039 0.000 0.769 18 G HN 0.399 nan 8.290 nan 0.000 0.547 19 F N 1.009 120.877 119.950 -0.137 0.000 2.126 19 F HA -0.014 4.513 4.527 0.000 0.000 0.299 19 F C 2.222 178.016 175.800 -0.010 0.000 1.096 19 F CA 1.104 59.022 58.000 -0.137 0.000 1.255 19 F CB -0.213 38.618 39.000 -0.282 0.000 0.997 19 F HN 0.105 nan 8.300 nan 0.000 0.479 20 F N 0.643 120.617 119.950 0.041 0.000 2.102 20 F HA -0.158 4.369 4.527 0.000 0.000 0.298 20 F C 2.435 178.171 175.800 -0.107 0.000 1.105 20 F CA 1.027 58.991 58.000 -0.060 0.000 1.239 20 F CB -1.398 37.626 39.000 0.039 0.000 0.991 20 F HN -0.031 nan 8.300 nan 0.000 0.474 21 I N -0.279 120.374 120.570 0.137 0.000 2.248 21 I HA -0.275 3.895 4.170 0.000 0.000 0.248 21 I C 2.600 178.708 176.117 -0.014 0.000 1.107 21 I CA 1.704 63.035 61.300 0.052 0.000 1.373 21 I CB -1.106 36.921 38.000 0.044 0.000 1.055 21 I HN 0.207 nan 8.210 nan 0.000 0.418 22 G N 0.359 109.118 108.800 -0.068 0.000 2.453 22 G HA2 -0.132 3.828 3.960 0.000 0.000 0.215 22 G HA3 -0.132 3.828 3.960 0.000 0.000 0.215 22 G C 1.554 176.352 174.900 -0.171 0.000 1.147 22 G CA -0.015 45.019 45.100 -0.110 0.000 0.802 22 G HN 0.224 nan 8.290 nan 0.000 0.535 23 L N 0.159 121.223 121.223 -0.266 0.000 2.217 23 L HA 0.266 4.606 4.340 0.000 0.000 0.211 23 L C 2.279 179.075 176.870 -0.123 0.000 1.107 23 L CA 1.078 55.756 54.840 -0.270 0.000 0.783 23 L CB -0.195 41.634 42.059 -0.384 0.000 0.919 23 L HN 0.190 nan 8.230 nan 0.000 0.442 24 L N -1.068 120.111 121.223 -0.074 0.000 2.145 24 L HA 0.015 4.355 4.340 0.000 0.000 0.201 24 L C 2.578 179.422 176.870 -0.044 0.000 1.075 24 L CA 1.769 56.579 54.840 -0.049 0.000 0.773 24 L CB -0.780 41.262 42.059 -0.028 0.000 0.936 24 L HN 0.415 nan 8.230 nan 0.000 0.451 25 S N -1.023 114.654 115.700 -0.040 0.000 2.469 25 S HA -0.031 4.440 4.470 0.000 0.000 0.238 25 S C 1.898 176.477 174.600 -0.035 0.000 0.998 25 S CA 0.727 58.910 58.200 -0.030 0.000 0.957 25 S CB -1.101 62.085 63.200 -0.024 0.000 0.764 25 S HN 0.499 nan 8.310 nan 0.000 0.514 26 G N 1.327 110.096 108.800 -0.053 0.000 2.417 26 G HA2 0.268 4.229 3.960 0.000 0.000 0.212 26 G HA3 0.268 4.229 3.960 0.000 0.000 0.212 26 G C 1.702 176.575 174.900 -0.046 0.000 1.187 26 G CA 0.438 45.507 45.100 -0.051 0.000 0.804 26 G HN 0.702 nan 8.290 nan 0.000 0.534 27 A N 0.484 123.271 122.820 -0.055 0.000 1.892 27 A HA -0.048 4.272 4.320 0.000 0.000 0.218 27 A C 2.606 180.167 177.584 -0.038 0.000 1.188 27 A CA 2.145 54.149 52.037 -0.055 0.000 0.631 27 A CB -0.902 18.064 19.000 -0.056 0.000 0.822 27 A HN 0.298 nan 8.150 nan 0.000 0.447 28 V N -0.306 119.591 119.914 -0.028 0.000 2.250 28 V HA -0.315 3.805 4.120 0.000 0.000 0.250 28 V C 2.574 178.669 176.094 0.000 0.000 1.060 28 V CA 2.288 64.580 62.300 -0.013 0.000 1.030 28 V CB -1.035 30.782 31.823 -0.011 0.000 0.643 28 V HN 0.404 nan 8.190 nan 0.000 0.445 29 V N -0.378 119.536 119.914 -0.001 0.000 2.332 29 V HA -0.279 3.841 4.120 0.000 0.000 0.248 29 V C 2.294 178.409 176.094 0.035 0.000 1.055 29 V CA 2.105 64.414 62.300 0.015 0.000 1.038 29 V CB -0.615 31.213 31.823 0.009 0.000 0.651 29 V HN 0.456 nan 8.190 nan 0.000 0.450 30 L N 0.125 121.353 121.223 0.009 0.000 2.046 30 L HA -0.072 4.268 4.340 0.000 0.000 0.208 30 L C 2.596 179.494 176.870 0.048 0.000 1.077 30 L CA 1.652 56.492 54.840 0.001 0.000 0.747 30 L CB -1.205 40.792 42.059 -0.103 0.000 0.896 30 L HN 0.467 nan 8.230 nan 0.000 0.432 31 G N 0.595 109.408 108.800 0.021 0.000 2.666 31 G HA2 -0.235 3.725 3.960 0.000 0.000 0.215 31 G HA3 -0.235 3.725 3.960 0.000 0.000 0.215 31 G C 1.469 176.422 174.900 0.089 0.000 1.294 31 G CA 0.762 45.890 45.100 0.046 0.000 0.811 31 G HN 0.233 nan 8.290 nan 0.000 0.594 32 L N 0.467 121.725 121.223 0.058 0.000 2.103 32 L HA -0.188 4.152 4.340 0.000 0.000 0.215 32 L C 3.070 179.984 176.870 0.074 0.000 1.080 32 L CA 1.886 56.758 54.840 0.053 0.000 0.764 32 L CB -1.465 40.614 42.059 0.034 0.000 0.890 32 L HN 0.238 nan 8.230 nan 0.000 0.435 33 T N -0.157 114.464 114.554 0.111 0.000 2.643 33 T HA -0.140 4.210 4.350 0.000 0.000 0.264 33 T C 1.640 176.428 174.700 0.148 0.000 1.045 33 T CA 1.428 63.606 62.100 0.131 0.000 1.155 33 T CB -0.310 68.672 68.868 0.189 0.000 0.863 33 T HN 0.092 nan 8.240 nan 0.000 0.420 34 F N 1.455 121.402 119.950 -0.005 0.000 2.325 34 F HA 0.181 4.708 4.527 0.000 0.000 0.299 34 F C 2.359 178.157 175.800 -0.004 0.000 1.090 34 F CA 0.057 58.054 58.000 -0.004 0.000 1.392 34 F CB -0.898 38.100 39.000 -0.004 0.000 1.053 34 F HN 0.121 nan 8.300 nan 0.000 0.521 35 A N 0.128 123.035 122.820 0.145 0.000 1.824 35 A HA -0.151 4.169 4.320 0.000 0.000 0.215 35 A C 2.419 180.017 177.584 0.023 0.000 1.209 35 A CA 2.119 54.199 52.037 0.072 0.000 0.614 35 A CB -1.304 17.729 19.000 0.056 0.000 0.852 35 A HN 0.084 nan 8.150 nan 0.000 0.447 36 V N 0.408 120.331 119.914 0.014 0.000 2.250 36 V HA -0.361 3.760 4.120 0.000 0.000 0.253 36 V C 2.620 178.689 176.094 -0.041 0.000 1.065 36 V CA 2.363 64.656 62.300 -0.010 0.000 1.039 36 V CB -1.032 30.786 31.823 -0.008 0.000 0.647 36 V HN 0.554 nan 8.190 nan 0.000 0.446 37 L N -0.787 120.388 121.223 -0.081 0.000 1.970 37 L HA -0.193 4.147 4.340 0.000 0.000 0.212 37 L C 2.497 179.291 176.870 -0.125 0.000 1.071 37 L CA 1.577 56.328 54.840 -0.147 0.000 0.751 37 L CB -0.668 41.208 42.059 -0.307 0.000 0.889 37 L HN 0.260 nan 8.230 nan 0.000 0.432 38 I N 0.243 120.745 120.570 -0.114 0.000 2.315 38 I HA -0.316 3.855 4.170 0.000 0.000 0.251 38 I C 2.756 178.851 176.117 -0.036 0.000 1.125 38 I CA 1.709 62.971 61.300 -0.062 0.000 1.392 38 I CB -1.531 36.467 38.000 -0.004 0.000 1.065 38 I HN 0.261 nan 8.210 nan 0.000 0.424 39 A N 1.262 124.065 122.820 -0.028 0.000 1.832 39 A HA -0.113 4.207 4.320 0.000 0.000 0.214 39 A C 2.367 179.936 177.584 -0.024 0.000 1.204 39 A CA 1.136 53.162 52.037 -0.019 0.000 0.606 39 A CB -0.871 18.123 19.000 -0.011 0.000 0.849 39 A HN 0.311 nan 8.150 nan 0.000 0.445 40 I N 1.202 121.753 120.570 -0.031 0.000 2.423 40 I HA -0.266 3.905 4.170 0.000 0.000 0.254 40 I C 2.821 178.918 176.117 -0.034 0.000 1.151 40 I CA 1.498 62.779 61.300 -0.030 0.000 1.421 40 I CB -0.218 37.762 38.000 -0.034 0.000 1.079 40 I HN 0.569 nan 8.210 nan 0.000 0.431 41 S N -0.009 115.665 115.700 -0.045 0.000 2.368 41 S HA -0.257 4.214 4.470 0.000 0.000 0.225 41 S C 1.506 176.088 174.600 -0.030 0.000 1.030 41 S CA 0.728 58.901 58.200 -0.044 0.000 0.999 41 S CB -0.396 62.768 63.200 -0.059 0.000 0.844 41 S HN 0.476 nan 8.310 nan 0.000 0.459 42 Q N 0.417 120.202 119.800 -0.025 0.000 3.150 42 Q HA 0.544 4.884 4.340 0.000 0.000 0.297 42 Q C -0.148 175.844 176.000 -0.014 0.000 1.382 42 Q CA -0.028 55.765 55.803 -0.017 0.000 1.059 42 Q CB -0.148 28.582 28.738 -0.013 0.000 1.559 42 Q HN 0.652 nan 8.270 nan 0.000 0.548 43 I N 0.440 121.002 120.570 -0.015 0.000 4.604 43 I HA 0.076 4.246 4.170 0.000 0.000 0.384 43 I C -1.236 174.874 176.117 -0.012 0.000 1.155 43 I CA -0.068 61.224 61.300 -0.012 0.000 1.313 43 I CB 0.942 38.934 38.000 -0.013 0.000 2.167 43 I HN 0.322 nan 8.210 nan 0.000 0.704 44 D N 1.984 122.376 120.400 -0.013 0.000 2.712 44 D HA 0.141 4.781 4.640 0.000 0.000 0.231 44 D C -0.607 175.685 176.300 -0.014 0.000 1.105 44 D CA -0.391 53.602 54.000 -0.012 0.000 0.762 44 D CB 1.131 41.924 40.800 -0.012 0.000 2.410 44 D HN 0.019 nan 8.370 nan 0.000 0.467 45 K N -0.238 120.155 120.400 -0.011 0.000 2.919 45 K HA 0.045 4.365 4.320 0.000 0.000 0.104 45 K C -0.067 176.528 176.600 -0.009 0.000 1.154 45 K CA 0.182 56.462 56.287 -0.011 0.000 1.013 45 K CB -1.874 30.618 32.500 -0.013 0.000 1.059 45 K HN 0.584 nan 8.250 nan 0.000 0.336 46 V N 1.317 121.227 119.914 -0.008 0.000 2.752 46 V HA 0.207 4.327 4.120 0.000 0.000 0.306 46 V C 0.239 176.330 176.094 -0.005 0.000 1.099 46 V CA 0.451 62.747 62.300 -0.006 0.000 1.240 46 V CB -0.277 31.543 31.823 -0.005 0.000 0.887 46 V HN 0.526 nan 8.190 nan 0.000 0.499 47 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 47 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 47 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 47 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 47 Q HN 0.000 nan 8.270 nan 0.000 0.481