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 2k6u_1_B DATA FIRST_RESID 25 DATA SEQUENCE PTPEMREKLC GHHFVRALVR VCGGPKW 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 25 P HA 0.000 4.417 4.420 -0.005 0.000 0.216 25 P C 0.000 177.297 177.300 -0.006 0.000 1.155 25 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 25 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 26 T N 0.560 115.112 114.554 -0.004 0.000 0.541 26 T HA -0.239 4.110 4.350 -0.002 0.000 0.774 26 T C -1.167 173.530 174.700 -0.004 0.000 0.992 26 T CA -0.216 61.882 62.100 -0.003 0.000 4.077 26 T CB 0.011 68.877 68.868 -0.003 0.000 2.303 26 T HN -0.279 7.959 8.240 -0.004 0.000 0.398 27 P HA 0.233 4.651 4.420 -0.004 0.000 0.243 27 P C -1.239 176.060 177.300 -0.003 0.000 1.668 27 P CA -0.116 62.983 63.100 -0.003 0.000 0.898 27 P CB -0.379 31.320 31.700 -0.002 0.000 1.637 28 E N 0.338 120.535 120.200 -0.004 0.000 2.390 28 E HA 0.227 4.575 4.350 -0.002 0.000 0.249 28 E C -1.127 175.468 176.600 -0.007 0.000 0.981 28 E CA -1.122 55.275 56.400 -0.004 0.000 0.860 28 E CB 2.235 31.934 29.700 -0.002 0.000 1.278 28 E HN -0.525 7.713 8.360 -0.004 0.119 0.416 29 M N 1.565 121.160 119.600 -0.008 0.000 2.295 29 M HA 0.139 4.609 4.480 -0.016 0.000 0.219 29 M C -1.247 175.042 176.300 -0.017 0.000 0.981 29 M CA 0.297 55.588 55.300 -0.014 0.000 1.019 29 M CB 1.216 33.807 32.600 -0.015 0.000 2.528 29 M HN 0.130 8.417 8.290 -0.005 0.000 0.445 30 R N 5.864 126.351 120.500 -0.023 0.000 2.488 30 R HA -0.126 4.198 4.340 -0.026 0.000 0.306 30 R C -0.412 175.860 176.300 -0.046 0.000 1.271 30 R CA 0.056 56.136 56.100 -0.033 0.000 1.022 30 R CB -1.553 28.724 30.300 -0.039 0.000 1.054 30 R HN 0.288 8.544 8.270 -0.023 0.000 0.500 31 E N 3.404 123.579 120.200 -0.042 0.000 2.384 31 E HA -0.048 4.264 4.350 -0.063 0.000 0.266 31 E C 0.756 177.303 176.600 -0.089 0.000 1.012 31 E CA -0.095 56.270 56.400 -0.058 0.000 0.901 31 E CB 0.532 30.210 29.700 -0.036 0.000 0.967 31 E HN -0.190 8.155 8.360 -0.025 0.000 0.435 32 K N 5.185 125.519 120.400 -0.110 0.000 3.233 32 K HA -0.077 4.167 4.320 -0.126 0.000 0.283 32 K C -0.904 175.611 176.600 -0.142 0.000 1.209 32 K CA -0.629 55.581 56.287 -0.128 0.000 1.197 32 K CB -1.596 30.831 32.500 -0.121 0.000 1.431 32 K HN 0.440 8.624 8.250 -0.110 0.000 0.326 33 L N 0.926 122.076 121.223 -0.121 0.000 2.827 33 L HA -0.308 4.046 4.340 0.024 0.000 0.280 33 L C -0.438 176.419 176.870 -0.021 0.000 1.122 33 L CA 0.528 55.350 54.840 -0.029 0.000 1.044 33 L CB -1.535 40.563 42.059 0.065 0.000 1.402 33 L HN -0.226 7.815 8.230 -0.127 0.112 0.467 34 C N 4.278 123.644 119.300 0.111 0.000 2.295 34 C HA 0.205 4.699 4.460 0.056 0.000 0.331 34 C C 0.890 175.988 174.990 0.179 0.000 1.280 34 C CA -0.080 59.034 59.018 0.161 0.000 1.746 34 C CB -0.108 27.748 27.740 0.194 0.000 2.328 34 C HN -0.003 8.304 8.230 0.128 0.000 0.521 35 G N 5.098 113.983 108.800 0.140 0.000 2.665 35 G HA2 -0.553 3.500 3.960 0.154 0.000 0.326 35 G HA3 -0.553 3.509 3.960 0.170 0.000 0.326 35 G C -0.166 174.802 174.900 0.114 0.000 1.231 35 G CA 2.272 47.461 45.100 0.148 0.000 0.992 35 G HN 0.437 8.798 8.290 0.118 0.000 0.549 36 H N 1.597 120.617 119.070 -0.083 0.000 2.422 36 H HA -0.273 4.251 4.556 -0.053 0.000 0.298 36 H C 2.137 177.401 175.328 -0.106 0.000 1.098 36 H CA 2.377 58.351 56.048 -0.124 0.000 1.315 36 H CB -0.287 29.356 29.762 -0.198 0.000 1.382 36 H HN 0.394 8.884 8.280 0.351 0.000 0.523 37 H N 0.629 119.361 119.070 -0.564 0.000 2.353 37 H HA -0.437 3.900 4.556 -0.365 0.000 0.298 37 H C 2.118 177.409 175.328 -0.063 0.000 1.103 37 H CA 3.207 59.044 56.048 -0.352 0.000 1.293 37 H CB -0.323 29.249 29.762 -0.318 0.000 1.372 37 H HN 0.084 7.580 8.280 -1.279 0.017 0.501 38 F N 0.619 120.530 119.950 -0.064 0.000 2.039 38 F HA -0.298 4.185 4.527 -0.073 0.000 0.294 38 F C 1.076 176.782 175.800 -0.157 0.000 1.130 38 F CA 1.783 59.737 58.000 -0.077 0.000 1.189 38 F CB -0.363 38.617 39.000 -0.034 0.000 0.983 38 F HN -0.665 7.667 8.300 0.211 0.095 0.471 39 V N -0.966 118.859 119.914 -0.147 0.000 2.511 39 V HA -0.598 3.142 4.120 -0.634 0.000 0.257 39 V C 2.013 177.804 176.094 -0.505 0.000 1.088 39 V CA 4.823 66.897 62.300 -0.378 0.000 1.098 39 V CB -0.467 31.308 31.823 -0.080 0.000 0.674 39 V HN -0.411 7.817 8.190 0.063 0.000 0.470 40 R N -0.480 119.854 120.500 -0.276 0.000 2.052 40 R HA -0.261 3.917 4.340 -0.270 0.000 0.226 40 R C 1.845 177.986 176.300 -0.266 0.000 1.145 40 R CA 3.201 59.160 56.100 -0.235 0.000 0.952 40 R CB -0.019 30.221 30.300 -0.100 0.000 0.847 40 R HN 0.082 8.116 8.270 -0.164 0.138 0.431 41 A N -0.684 122.027 122.820 -0.181 0.000 2.084 41 A HA -0.296 3.960 4.320 -0.107 0.000 0.221 41 A C 2.031 179.446 177.584 -0.282 0.000 1.161 41 A CA 2.835 54.786 52.037 -0.143 0.000 0.653 41 A CB -0.696 18.305 19.000 0.000 0.000 0.802 41 A HN -0.274 7.811 8.150 -0.109 0.000 0.457 42 L N -1.477 119.428 121.223 -0.530 0.000 1.982 42 L HA -0.262 3.738 4.340 -0.567 0.000 0.206 42 L C 1.883 178.349 176.870 -0.674 0.000 1.078 42 L CA 2.958 57.344 54.840 -0.756 0.000 0.749 42 L CB -0.527 40.740 42.059 -1.321 0.000 0.894 42 L HN 0.260 8.086 8.230 -0.545 0.077 0.436 43 V N -2.119 117.245 119.914 -0.917 0.000 2.909 43 V HA -0.368 3.441 4.120 -0.518 0.000 0.265 43 V C 2.150 178.099 176.094 -0.243 0.000 1.128 43 V CA 2.672 64.615 62.300 -0.596 0.000 1.149 43 V CB -0.713 30.784 31.823 -0.542 0.000 0.725 43 V HN -0.230 7.285 8.190 -1.125 0.000 0.511 44 R N -0.485 119.877 120.500 -0.230 0.000 2.052 44 R HA -0.087 4.198 4.340 -0.091 0.000 0.224 44 R C 1.897 178.149 176.300 -0.080 0.000 1.149 44 R CA 2.949 58.977 56.100 -0.121 0.000 0.962 44 R CB 0.113 30.349 30.300 -0.106 0.000 0.856 44 R HN -0.543 7.413 8.270 -0.309 0.129 0.433 45 V N -2.560 117.300 119.914 -0.091 0.000 2.323 45 V HA -0.195 3.907 4.120 -0.030 0.000 0.244 45 V C 1.112 177.196 176.094 -0.016 0.000 1.041 45 V CA 2.782 65.055 62.300 -0.045 0.000 1.025 45 V CB 0.010 31.808 31.823 -0.040 0.000 0.656 45 V HN -0.454 7.655 8.190 -0.136 0.000 0.451 46 C N -3.589 115.706 119.300 -0.008 0.000 2.674 46 C HA 0.303 4.790 4.460 0.047 0.000 0.276 46 C C 0.818 175.868 174.990 0.099 0.000 1.300 46 C CA -0.605 58.449 59.018 0.060 0.000 1.732 46 C CB 1.348 29.157 27.740 0.116 0.000 2.076 46 C HN -0.474 7.722 8.230 -0.057 0.000 0.548 47 G N 3.413 112.264 108.800 0.084 0.000 2.325 47 G HA2 -0.444 3.681 3.960 0.095 0.000 0.274 47 G HA3 -0.444 3.565 3.960 0.081 0.000 0.274 47 G C 0.074 175.133 174.900 0.265 0.000 0.921 47 G CA 0.816 45.995 45.100 0.132 0.000 1.340 47 G HN -0.585 7.705 8.290 -0.000 0.000 0.447 48 G N 0.297 109.466 108.800 0.615 0.000 2.504 48 G HA2 0.034 4.099 3.960 0.174 0.000 0.288 48 G HA3 0.034 4.174 3.960 0.299 0.000 0.288 48 G C -1.890 173.131 174.900 0.203 0.000 1.182 48 G CA -1.358 43.974 45.100 0.386 0.000 0.894 48 G HN -0.192 8.675 8.290 0.962 0.000 0.521 49 P HA -0.023 4.419 4.420 0.037 0.000 0.234 49 P C 0.406 177.620 177.300 -0.143 0.000 1.175 49 P CA 1.010 64.083 63.100 -0.045 0.000 0.801 49 P CB 0.481 32.148 31.700 -0.055 0.000 0.891 50 K N -0.683 119.479 120.400 -0.398 0.000 1.968 50 K HA -0.262 3.906 4.320 -0.254 0.000 0.222 50 K C 1.028 177.481 176.600 -0.246 0.000 1.043 50 K CA 1.455 57.487 56.287 -0.425 0.000 0.991 50 K CB -0.838 31.247 32.500 -0.692 0.000 0.744 50 K HN -0.007 7.929 8.250 -0.525 0.000 0.445 51 W N 0.000 121.286 121.300 -0.023 0.000 2.388 51 W HA 0.000 4.650 4.660 -0.017 0.000 0.303 51 W CA 0.000 57.332 57.345 -0.021 0.000 1.226 51 W CB 0.000 29.441 29.460 -0.032 0.000 1.126 51 W HN 0.000 7.354 8.180 -1.377 0.000 0.535