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 2kvf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRPYSCSVCG KRFSLKHQME THYRVHTG 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 M HA 0.000 4.448 4.480 -0.054 0.000 0.227 1 M C 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.065 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.076 0.000 1.302 2 R N 1.690 122.164 120.500 -0.043 0.000 2.133 2 R HA -0.155 4.167 4.340 -0.029 0.000 0.245 2 R C -1.195 175.096 176.300 -0.016 0.000 1.137 2 R CA 2.293 58.377 56.100 -0.028 0.000 0.947 2 R CB -1.571 28.719 30.300 -0.017 0.000 0.865 2 R HN 0.408 8.655 8.270 -0.039 0.000 0.437 3 P HA 0.093 4.559 4.420 0.077 0.000 0.276 3 P C -0.976 176.360 177.300 0.059 0.000 1.244 3 P CA -1.226 61.899 63.100 0.042 0.000 0.801 3 P CB 0.788 32.499 31.700 0.017 0.000 1.006 4 Y N 1.190 121.521 120.300 0.052 0.000 2.262 4 Y HA -0.226 4.358 4.550 0.057 0.000 0.402 4 Y C -0.302 175.669 175.900 0.119 0.000 1.320 4 Y CA 2.830 60.983 58.100 0.089 0.000 1.895 4 Y CB 1.411 39.943 38.460 0.119 0.000 1.662 4 Y HN 0.651 9.066 8.280 0.326 0.060 0.671 5 S N -5.071 110.900 115.700 0.452 0.000 2.547 5 S HA 0.150 4.907 4.470 0.258 -0.133 0.270 5 S C -0.768 174.150 174.600 0.530 0.000 1.150 5 S CA -0.887 57.522 58.200 0.348 0.000 0.850 5 S CB 2.613 65.881 63.200 0.113 0.000 1.118 5 S HN -0.222 8.544 8.310 0.759 0.000 0.461 6 C N 2.607 122.238 119.300 0.552 0.000 2.399 6 C HA -0.260 4.508 4.460 0.515 0.000 0.296 6 C C 1.074 176.344 174.990 0.465 0.000 1.415 6 C CA 1.730 61.041 59.018 0.488 0.000 1.798 6 C CB -1.102 26.806 27.740 0.281 0.000 1.802 6 C HN 0.430 8.838 8.230 0.481 0.111 0.549 7 S N -2.437 113.464 115.700 0.334 0.000 3.077 7 S HA -0.317 4.259 4.470 0.175 0.000 0.307 7 S C -0.411 174.311 174.600 0.203 0.000 1.291 7 S CA 2.578 60.941 58.200 0.271 0.000 1.069 7 S CB -0.583 62.833 63.200 0.360 0.000 1.218 7 S HN 0.299 8.703 8.310 0.285 0.077 0.699 8 V N -2.287 117.701 119.914 0.122 0.000 3.359 8 V HA -0.102 3.976 4.120 -0.070 0.000 0.204 8 V C 0.279 176.319 176.094 -0.090 0.000 1.410 8 V CA 1.706 63.951 62.300 -0.092 0.000 1.303 8 V CB 0.893 32.441 31.823 -0.459 0.000 1.198 8 V HN -0.204 7.961 8.190 0.175 0.129 0.531 9 C N -0.254 119.036 119.300 -0.016 0.000 2.505 9 C HA 0.235 4.691 4.460 -0.006 0.000 0.279 9 C C 0.339 175.352 174.990 0.039 0.000 1.316 9 C CA 1.075 60.111 59.018 0.030 0.000 1.720 9 C CB 0.669 28.481 27.740 0.120 0.000 2.050 9 C HN 0.186 8.442 8.230 0.044 0.000 0.493 10 G N -2.477 106.360 108.800 0.061 0.000 2.155 10 G HA2 -0.131 3.850 3.960 0.036 0.000 0.135 10 G HA3 -0.131 3.838 3.960 0.016 0.000 0.135 10 G C -1.278 173.624 174.900 0.004 0.000 1.023 10 G CA -0.192 44.927 45.100 0.032 0.000 0.688 10 G HN -0.329 8.021 8.290 0.100 0.000 0.499 11 K N -1.146 119.269 120.400 0.026 0.000 2.416 11 K HA 0.358 4.576 4.320 -0.171 0.000 0.244 11 K C -0.773 175.564 176.600 -0.438 0.000 1.044 11 K CA -1.525 54.658 56.287 -0.173 0.000 0.972 11 K CB 1.248 33.712 32.500 -0.059 0.000 1.286 11 K HN -0.171 8.156 8.250 0.128 0.000 0.500 12 R N -2.020 117.888 120.500 -0.987 0.000 2.750 12 R HA 0.528 4.772 4.340 -0.413 -0.152 0.281 12 R C -1.168 174.264 176.300 -1.446 0.000 0.972 12 R CA -1.249 54.365 56.100 -0.809 0.000 0.912 12 R CB 2.333 32.395 30.300 -0.397 0.000 1.187 12 R HN 0.173 7.799 8.270 -1.074 0.000 0.464 13 F N 0.585 120.575 119.950 0.067 0.000 2.654 13 F HA 0.174 4.725 4.527 0.041 0.000 0.314 13 F C -1.711 174.140 175.800 0.086 0.000 1.116 13 F CA -0.102 57.937 58.000 0.065 0.000 1.017 13 F CB 4.128 43.166 39.000 0.063 0.000 1.285 13 F HN 0.045 8.228 8.300 -0.022 0.104 0.448 14 S N -0.044 115.780 115.700 0.207 0.000 2.577 14 S HA -0.013 4.548 4.470 0.152 0.000 0.219 14 S C -1.113 173.542 174.600 0.091 0.000 0.962 14 S CA 0.219 58.498 58.200 0.132 0.000 0.921 14 S CB 0.174 63.417 63.200 0.072 0.000 0.789 14 S HN 0.165 8.593 8.310 0.196 0.000 0.497 15 L N 2.023 123.303 121.223 0.095 0.000 2.366 15 L HA 0.180 4.458 4.340 -0.103 0.000 0.266 15 L C -0.835 175.959 176.870 -0.128 0.000 1.010 15 L CA -1.217 53.598 54.840 -0.042 0.000 0.879 15 L CB 0.865 42.917 42.059 -0.012 0.000 1.228 15 L HN -0.364 7.902 8.230 0.192 0.079 0.439 16 K N 4.696 124.928 120.400 -0.280 0.000 2.059 16 K HA -0.476 3.486 4.320 -0.596 0.000 0.212 16 K C 1.232 177.698 176.600 -0.224 0.000 1.050 16 K CA 4.237 60.260 56.287 -0.440 0.000 0.927 16 K CB -0.179 32.009 32.500 -0.519 0.000 0.714 16 K HN 0.501 8.589 8.250 -0.270 0.000 0.447 17 H N -2.709 116.259 119.070 -0.171 0.000 2.353 17 H HA -0.248 4.213 4.556 -0.159 0.000 0.300 17 H C 2.143 177.390 175.328 -0.135 0.000 1.090 17 H CA 2.903 58.867 56.048 -0.140 0.000 1.327 17 H CB -1.266 28.442 29.762 -0.091 0.000 1.383 17 H HN 0.103 7.999 8.280 -0.637 0.001 0.508 18 Q N -0.042 119.757 119.800 -0.002 0.000 2.030 18 Q HA -0.305 4.014 4.340 -0.035 0.000 0.204 18 Q C 2.530 178.408 176.000 -0.202 0.000 0.986 18 Q CA 2.946 58.709 55.803 -0.067 0.000 0.843 18 Q CB -0.488 28.233 28.738 -0.030 0.000 0.904 18 Q HN -0.629 7.551 8.270 -0.014 0.082 0.420 19 M N -0.177 119.250 119.600 -0.288 0.000 2.086 19 M HA -0.360 3.610 4.480 -0.851 0.000 0.261 19 M C 1.951 178.156 176.300 -0.157 0.000 1.067 19 M CA 2.869 57.920 55.300 -0.415 0.000 1.116 19 M CB -0.419 32.061 32.600 -0.201 0.000 1.348 19 M HN 0.000 8.178 8.290 -0.187 0.000 0.407 20 E N -0.752 119.327 120.200 -0.201 0.000 2.118 20 E HA -0.406 3.690 4.350 -0.424 0.000 0.195 20 E C 2.453 179.006 176.600 -0.078 0.000 0.992 20 E CA 3.152 59.419 56.400 -0.222 0.000 0.804 20 E CB -0.285 29.299 29.700 -0.194 0.000 0.741 20 E HN 0.570 8.687 8.360 -0.213 0.116 0.458 21 T N -0.716 113.801 114.554 -0.062 0.000 2.962 21 T HA -0.247 4.069 4.350 -0.057 0.000 0.270 21 T C 1.310 175.982 174.700 -0.047 0.000 1.088 21 T CA 3.166 65.235 62.100 -0.051 0.000 1.127 21 T CB 0.099 68.939 68.868 -0.046 0.000 0.883 21 T HN 0.417 8.386 8.240 -0.075 0.226 0.493 22 H N 2.283 121.270 119.070 -0.139 0.000 2.436 22 H HA -0.163 4.292 4.556 -0.169 0.000 0.294 22 H C 1.758 176.952 175.328 -0.224 0.000 1.048 22 H CA 3.248 59.192 56.048 -0.175 0.000 1.353 22 H CB 0.254 29.856 29.762 -0.267 0.000 1.414 22 H HN -0.363 7.744 8.280 0.025 0.188 0.536 23 Y N 0.640 120.782 120.300 -0.264 0.000 2.241 23 Y HA -0.242 3.637 4.550 -1.119 0.000 0.286 23 Y C 2.016 177.602 175.900 -0.524 0.000 1.166 23 Y CA 2.557 60.364 58.100 -0.488 0.000 1.203 23 Y CB -0.772 37.652 38.460 -0.060 0.000 0.977 23 Y HN -0.184 8.244 8.280 0.406 0.095 0.529 24 R N -0.777 119.608 120.500 -0.191 0.000 2.417 24 R HA -0.313 3.971 4.340 -0.093 0.000 0.220 24 R C 1.292 177.434 176.300 -0.263 0.000 1.128 24 R CA 2.442 58.441 56.100 -0.169 0.000 1.048 24 R CB -1.096 29.128 30.300 -0.127 0.000 0.835 24 R HN -0.332 7.842 8.270 -0.114 0.027 0.483 25 V N -2.096 117.513 119.914 -0.509 0.000 3.471 25 V HA -0.109 3.852 4.120 -0.264 0.000 0.258 25 V C 0.505 176.454 176.094 -0.242 0.000 1.192 25 V CA 1.151 63.190 62.300 -0.435 0.000 1.116 25 V CB 0.818 32.240 31.823 -0.667 0.000 0.792 25 V HN -0.012 7.455 8.190 -0.754 0.271 0.459 26 H N -1.285 117.677 119.070 -0.179 0.000 2.566 26 H HA 0.072 4.553 4.556 -0.125 0.000 0.280 26 H C 0.555 175.840 175.328 -0.072 0.000 1.042 26 H CA -0.464 55.502 56.048 -0.138 0.000 1.168 26 H CB -0.756 28.879 29.762 -0.211 0.000 1.340 26 H HN 0.420 8.115 8.280 -0.728 0.149 0.597 27 T N -2.250 112.312 114.554 0.013 0.000 3.225 27 T HA -0.038 4.330 4.350 0.031 0.000 0.347 27 T C 0.491 175.197 174.700 0.009 0.000 1.254 27 T CA -0.204 61.902 62.100 0.011 0.000 0.950 27 T CB 1.753 70.611 68.868 -0.016 0.000 1.873 27 T HN -0.653 7.443 8.240 -0.051 0.113 0.563 28 G N 0.000 108.801 108.800 0.001 0.000 5.446 28 G HA2 0.000 nan 3.960 nan 0.000 0.244 28 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 28 G CA 0.000 45.100 45.100 0.000 0.000 0.502 28 G HN 0.000 8.289 8.290 -0.002 0.000 0.925