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 3i1p_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKKL CRNCKIVKRD GVIRVICSAE PKHKQRQG 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 K N 1.247 121.654 120.400 0.012 0.000 2.422 2 K HA 0.699 5.019 4.320 0.000 0.000 0.251 2 K C -0.086 176.516 176.600 0.004 0.000 0.933 2 K CA -0.340 55.951 56.287 0.006 0.000 0.798 2 K CB 3.135 35.636 32.500 0.002 0.000 1.238 2 K HN 0.683 nan 8.250 nan 0.000 0.428 3 V N -0.092 119.823 119.914 0.002 0.000 5.209 3 V HA 0.584 4.704 4.120 0.000 0.000 0.273 3 V C 0.300 176.393 176.094 -0.002 0.000 1.376 3 V CA -0.428 61.873 62.300 0.001 0.000 0.689 3 V CB -0.234 31.590 31.823 0.001 0.000 1.297 3 V HN 0.981 nan 8.190 nan 0.000 0.391 4 R N -2.477 118.022 120.500 -0.002 0.000 4.280 4 R HA -0.019 4.321 4.340 0.000 0.000 0.275 4 R C 0.409 176.707 176.300 -0.004 0.000 0.326 4 R CA 0.122 56.220 56.100 -0.004 0.000 0.941 4 R CB -1.607 28.689 30.300 -0.006 0.000 1.245 4 R HN 1.099 nan 8.270 nan 0.000 0.427 5 A N 0.795 123.612 122.820 -0.004 0.000 1.859 5 A HA 0.087 4.407 4.320 0.000 0.000 0.212 5 A C 0.835 178.416 177.584 -0.005 0.000 1.238 5 A CA 1.296 53.331 52.037 -0.004 0.000 0.613 5 A CB -0.196 18.801 19.000 -0.004 0.000 0.904 5 A HN 0.670 nan 8.150 nan 0.000 0.457 6 S N -0.327 115.369 115.700 -0.007 0.000 2.555 6 S HA 0.224 4.694 4.470 0.000 0.000 0.293 6 S C 0.668 175.262 174.600 -0.011 0.000 1.248 6 S CA 0.322 58.516 58.200 -0.009 0.000 1.096 6 S CB 0.741 63.934 63.200 -0.012 0.000 0.881 6 S HN 0.617 nan 8.310 nan 0.000 0.498 7 V N 5.701 125.610 119.914 -0.009 0.000 3.050 7 V HA 0.309 4.429 4.120 0.000 0.000 0.223 7 V C 0.522 176.608 176.094 -0.013 0.000 1.162 7 V CA 1.225 63.520 62.300 -0.009 0.000 1.247 7 V CB -0.825 30.997 31.823 -0.003 0.000 1.125 7 V HN 1.226 nan 8.190 nan 0.000 0.508 8 K N 0.972 121.366 120.400 -0.009 0.000 1.421 8 K HA -0.258 4.062 4.320 0.000 0.000 0.718 8 K C -0.661 175.933 176.600 -0.011 0.000 1.762 8 K CA 1.355 57.636 56.287 -0.010 0.000 1.298 8 K CB -1.220 31.271 32.500 -0.014 0.000 2.292 8 K HN 0.593 nan 8.250 nan 0.000 0.525 9 K N 0.420 120.816 120.400 -0.008 0.000 2.098 9 K HA 0.464 4.784 4.320 0.000 0.000 0.258 9 K C 0.505 177.087 176.600 -0.031 0.000 0.973 9 K CA -0.603 55.684 56.287 -0.001 0.000 0.898 9 K CB 0.997 33.508 32.500 0.019 0.000 1.057 9 K HN 0.582 nan 8.250 nan 0.000 0.447 10 L N -0.171 121.018 121.223 -0.056 0.000 2.701 10 L HA 0.308 4.648 4.340 0.000 0.000 0.238 10 L C 0.175 177.024 176.870 -0.035 0.000 1.106 10 L CA -0.466 54.277 54.840 -0.162 0.000 0.898 10 L CB 0.229 41.972 42.059 -0.527 0.000 1.188 10 L HN 0.940 nan 8.230 nan 0.000 0.508 11 C N -2.001 117.361 119.300 0.103 0.000 3.321 11 C HA 0.326 4.786 4.460 0.000 0.000 0.329 11 C C 1.523 176.566 174.990 0.089 0.000 1.394 11 C CA -1.007 58.090 59.018 0.131 0.000 1.291 11 C CB 1.661 29.543 27.740 0.238 0.000 1.606 11 C HN 0.520 nan 8.230 nan 0.000 0.463 12 R N 1.036 121.571 120.500 0.058 0.000 2.328 12 R HA -0.018 4.322 4.340 0.000 0.000 0.207 12 R C 0.901 177.220 176.300 0.032 0.000 1.056 12 R CA 1.833 57.955 56.100 0.036 0.000 1.016 12 R CB -0.555 29.759 30.300 0.024 0.000 0.872 12 R HN 0.820 nan 8.270 nan 0.000 0.471 13 N N 0.187 118.910 118.700 0.038 0.000 2.295 13 N HA 0.092 4.832 4.740 0.000 0.000 0.221 13 N C -0.771 174.756 175.510 0.029 0.000 1.129 13 N CA -0.590 52.471 53.050 0.018 0.000 0.836 13 N CB 0.381 38.863 38.487 -0.009 0.000 1.040 13 N HN 0.209 nan 8.380 nan 0.000 0.494 14 C N -0.141 119.191 119.300 0.054 0.000 2.345 14 C HA 0.380 4.840 4.460 0.000 0.000 0.370 14 C C 1.453 176.464 174.990 0.034 0.000 1.209 14 C CA -0.517 58.536 59.018 0.058 0.000 2.133 14 C CB 1.971 29.764 27.740 0.088 0.000 2.293 14 C HN 0.432 nan 8.230 nan 0.000 0.544 15 K N 0.135 120.552 120.400 0.029 0.000 2.431 15 K HA 0.449 4.769 4.320 0.000 0.000 0.213 15 K C -0.057 176.552 176.600 0.016 0.000 1.258 15 K CA 0.279 56.577 56.287 0.019 0.000 0.845 15 K CB -0.237 32.272 32.500 0.015 0.000 1.498 15 K HN 0.668 nan 8.250 nan 0.000 0.451 16 I N 1.758 122.338 120.570 0.016 0.000 8.603 16 I HA -0.202 3.968 4.170 0.000 0.000 0.126 16 I C -1.339 174.783 176.117 0.009 0.000 1.853 16 I CA 0.670 61.977 61.300 0.012 0.000 2.050 16 I CB -0.516 37.490 38.000 0.010 0.000 3.850 16 I HN 0.160 nan 8.210 nan 0.000 0.173 17 V N 3.103 123.021 119.914 0.008 0.000 3.000 17 V HA 0.396 4.516 4.120 0.000 0.000 0.300 17 V C -0.158 175.939 176.094 0.005 0.000 1.251 17 V CA -1.243 61.060 62.300 0.006 0.000 0.972 17 V CB 1.831 33.658 31.823 0.006 0.000 1.065 17 V HN 0.667 nan 8.190 nan 0.000 0.431 18 K N 2.386 122.788 120.400 0.004 0.000 2.382 18 K HA 0.261 4.581 4.320 0.000 0.000 0.286 18 K C 0.235 176.837 176.600 0.003 0.000 1.062 18 K CA -0.014 56.275 56.287 0.003 0.000 1.000 18 K CB 0.283 32.784 32.500 0.003 0.000 0.954 18 K HN 0.701 nan 8.250 nan 0.000 0.470 19 R N 4.614 125.116 120.500 0.004 0.000 3.463 19 R HA 0.050 4.390 4.340 0.000 0.000 0.303 19 R C -0.737 175.564 176.300 0.003 0.000 1.370 19 R CA 0.035 56.137 56.100 0.003 0.000 1.524 19 R CB -0.042 30.261 30.300 0.004 0.000 1.389 19 R HN 0.914 nan 8.270 nan 0.000 0.640 20 D N -0.974 119.427 120.400 0.002 0.000 4.286 20 D HA -0.140 4.500 4.640 0.000 0.000 0.187 20 D C 0.705 177.006 176.300 0.002 0.000 0.705 20 D CA 1.163 55.164 54.000 0.002 0.000 1.826 20 D CB -1.113 39.688 40.800 0.002 0.000 1.104 20 D HN 0.476 nan 8.370 nan 0.000 0.544 21 G N 0.340 109.141 108.800 0.002 0.000 2.800 21 G HA2 0.351 4.311 3.960 0.000 0.000 0.180 21 G HA3 0.351 4.311 3.960 0.000 0.000 0.180 21 G C 0.230 175.131 174.900 0.002 0.000 1.297 21 G CA 0.715 45.816 45.100 0.002 0.000 0.884 21 G HN 0.607 nan 8.290 nan 0.000 0.869 22 V N 1.289 121.204 119.914 0.002 0.000 2.356 22 V HA 0.498 4.618 4.120 0.000 0.000 0.258 22 V C 0.358 176.454 176.094 0.003 0.000 1.065 22 V CA -1.073 61.228 62.300 0.002 0.000 0.935 22 V CB 0.113 31.938 31.823 0.002 0.000 1.061 22 V HN 0.214 nan 8.190 nan 0.000 0.484 23 I N 5.763 126.334 120.570 0.003 0.000 2.691 23 I HA 0.161 4.331 4.170 0.000 0.000 0.288 23 I C 1.000 177.120 176.117 0.004 0.000 1.143 23 I CA 0.591 61.893 61.300 0.003 0.000 1.364 23 I CB -0.420 37.582 38.000 0.002 0.000 1.435 23 I HN 0.644 nan 8.210 nan 0.000 0.551 24 R N 4.644 125.148 120.500 0.006 0.000 2.674 24 R HA 0.764 5.104 4.340 0.000 0.000 0.266 24 R C -0.897 175.409 176.300 0.011 0.000 1.016 24 R CA -0.921 55.184 56.100 0.008 0.000 1.062 24 R CB 1.997 32.302 30.300 0.008 0.000 1.142 24 R HN 0.296 nan 8.270 nan 0.000 0.517 25 V N 3.307 123.230 119.914 0.015 0.000 2.487 25 V HA 0.397 4.517 4.120 0.000 0.000 0.298 25 V C -0.431 175.679 176.094 0.027 0.000 1.028 25 V CA -0.765 61.548 62.300 0.022 0.000 0.860 25 V CB 1.822 33.661 31.823 0.026 0.000 0.991 25 V HN 0.534 nan 8.190 nan 0.000 0.427 26 I N 3.594 124.179 120.570 0.026 0.000 2.378 26 I HA 0.422 4.592 4.170 0.000 0.000 0.291 26 I C -0.154 175.981 176.117 0.028 0.000 0.992 26 I CA -0.232 61.083 61.300 0.024 0.000 1.154 26 I CB 1.483 39.491 38.000 0.013 0.000 1.315 26 I HN 0.657 nan 8.210 nan 0.000 0.448 27 C N 5.038 124.355 119.300 0.027 0.000 2.379 27 C HA 0.486 4.946 4.460 0.000 0.000 0.323 27 C C 1.479 176.453 174.990 -0.027 0.000 1.262 27 C CA -0.242 58.781 59.018 0.009 0.000 1.581 27 C CB 0.997 28.750 27.740 0.021 0.000 2.221 27 C HN 0.944 nan 8.230 nan 0.000 0.497 28 S N 3.333 119.011 115.700 -0.036 0.000 2.517 28 S HA 0.165 4.635 4.470 0.000 0.000 0.214 28 S C 1.302 175.864 174.600 -0.062 0.000 0.991 28 S CA 0.535 58.712 58.200 -0.038 0.000 0.906 28 S CB 0.141 63.327 63.200 -0.024 0.000 0.789 28 S HN 0.965 nan 8.310 nan 0.000 0.513 29 A N 1.943 124.701 122.820 -0.102 0.000 1.843 29 A HA 0.268 4.588 4.320 0.000 0.000 0.213 29 A C 1.043 178.528 177.584 -0.165 0.000 1.239 29 A CA 0.531 52.489 52.037 -0.131 0.000 0.606 29 A CB -0.083 18.820 19.000 -0.161 0.000 0.903 29 A HN 0.371 nan 8.150 nan 0.000 0.455 30 E N -0.982 119.045 120.200 -0.289 0.000 2.221 30 E HA 0.357 4.707 4.350 0.000 0.000 0.268 30 E C -2.109 174.407 176.600 -0.141 0.000 0.933 30 E CA -1.893 54.364 56.400 -0.238 0.000 0.809 30 E CB 1.446 30.938 29.700 -0.346 0.000 1.190 30 E HN 0.052 nan 8.360 nan 0.000 0.406 31 P HA 0.040 nan 4.420 nan 0.000 0.227 31 P C 0.927 178.248 177.300 0.036 0.000 1.161 31 P CA 0.813 63.908 63.100 -0.008 0.000 0.788 31 P CB 0.467 32.165 31.700 -0.004 0.000 0.822 32 K N -0.534 119.906 120.400 0.067 0.000 2.032 32 K HA -0.175 4.145 4.320 0.000 0.000 0.209 32 K C 1.978 178.690 176.600 0.186 0.000 1.048 32 K CA 1.325 57.690 56.287 0.130 0.000 0.927 32 K CB -0.672 31.935 32.500 0.179 0.000 0.712 32 K HN 0.434 nan 8.250 nan 0.000 0.441 33 H N 0.585 119.655 119.070 -0.000 0.000 2.518 33 H HA -0.057 4.499 4.556 -0.000 0.000 0.289 33 H C 0.776 176.104 175.328 -0.000 0.000 1.051 33 H CA 0.123 56.171 56.048 -0.000 0.000 1.280 33 H CB 0.075 29.837 29.762 -0.000 0.000 1.380 33 H HN 0.098 nan 8.280 nan 0.000 0.566 34 K N 2.247 122.720 120.400 0.122 0.000 2.451 34 K HA -0.013 4.307 4.320 0.000 0.000 0.280 34 K C -0.397 176.229 176.600 0.043 0.000 1.020 34 K CA 0.104 56.430 56.287 0.064 0.000 1.008 34 K CB 0.405 32.930 32.500 0.041 0.000 0.917 34 K HN 0.338 nan 8.250 nan 0.000 0.478 35 Q N 3.408 123.226 119.800 0.030 0.000 2.435 35 Q HA 0.404 4.744 4.340 0.000 0.000 0.282 35 Q C -1.364 174.643 176.000 0.012 0.000 1.020 35 Q CA -1.236 54.577 55.803 0.016 0.000 0.820 35 Q CB 1.927 30.670 28.738 0.009 0.000 1.436 35 Q HN 0.563 nan 8.270 nan 0.000 0.395 36 R N 0.902 121.406 120.500 0.008 0.000 2.912 36 R HA 0.415 4.755 4.340 0.000 0.000 0.262 36 R C -1.325 174.977 176.300 0.003 0.000 1.057 36 R CA -0.217 55.887 56.100 0.006 0.000 0.981 36 R CB 1.917 32.221 30.300 0.006 0.000 1.201 36 R HN 0.905 nan 8.270 nan 0.000 0.484 37 Q N 0.060 119.862 119.800 0.003 0.000 3.244 37 Q HA -0.157 4.183 4.340 0.000 0.000 0.024 37 Q C -1.017 174.983 176.000 0.001 0.000 1.715 37 Q CA 1.131 56.934 55.803 0.001 0.000 0.237 37 Q CB -0.621 28.118 28.738 0.001 0.000 0.588 37 Q HN 1.106 nan 8.270 nan 0.000 0.322 38 G N 0.000 108.800 108.800 0.000 0.000 0.000 38 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 38 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000