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 2it7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GcPRILMRcK QDSDcLAGcV cGPNGFcG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 c N 3.969 122.574 118.600 0.009 0.000 2.633 2 c HA 0.373 5.150 4.570 0.012 -0.200 0.415 2 c C -0.309 173.788 174.090 0.012 0.000 1.393 2 c CA -2.822 53.514 56.329 0.012 0.000 1.700 2 c CB -1.109 41.409 42.510 0.015 0.000 2.541 2 c HN 0.370 8.605 8.230 0.009 0.000 0.603 3 P HA 0.103 4.529 4.420 0.009 0.000 0.274 3 P C -0.585 176.723 177.300 0.013 0.000 1.237 3 P CA -0.384 62.723 63.100 0.011 0.000 0.793 3 P CB 0.769 32.476 31.700 0.012 0.000 0.977 4 R N -1.272 119.234 120.500 0.010 0.000 2.325 4 R HA -0.027 4.318 4.340 0.008 0.000 0.214 4 R C -0.275 176.030 176.300 0.009 0.000 0.961 4 R CA -0.042 56.062 56.100 0.007 0.000 1.086 4 R CB -0.624 29.677 30.300 0.002 0.000 1.037 4 R HN 0.177 8.452 8.270 0.008 0.000 0.493 5 I N -1.077 119.502 120.570 0.015 0.000 2.519 5 I HA -0.057 4.121 4.170 0.014 0.000 0.287 5 I C -0.382 175.756 176.117 0.035 0.000 1.047 5 I CA -0.557 60.756 61.300 0.021 0.000 1.381 5 I CB 0.975 38.988 38.000 0.023 0.000 1.417 5 I HN -0.654 7.450 8.210 0.017 0.116 0.540 6 L N 8.736 129.981 121.223 0.038 0.000 2.380 6 L HA 0.068 4.456 4.340 0.079 0.000 0.273 6 L C -0.817 176.136 176.870 0.138 0.000 1.138 6 L CA 0.413 55.297 54.840 0.073 0.000 0.832 6 L CB 0.461 42.527 42.059 0.013 0.000 1.124 6 L HN 0.116 8.361 8.230 0.024 0.000 0.454 7 M N 7.638 127.375 119.600 0.229 0.000 2.322 7 M HA 0.202 4.773 4.480 0.152 0.000 0.285 7 M C -2.426 173.982 176.300 0.180 0.000 1.119 7 M CA -0.399 55.007 55.300 0.177 0.000 0.953 7 M CB 3.357 36.008 32.600 0.086 0.000 1.701 7 M HN 0.190 8.654 8.290 0.290 0.000 0.479 8 R N 5.448 125.935 120.500 -0.020 0.000 2.459 8 R HA 0.402 4.314 4.340 -0.919 -0.124 0.281 8 R C -0.442 175.698 176.300 -0.267 0.000 1.050 8 R CA -0.145 55.677 56.100 -0.462 0.000 1.055 8 R CB 1.385 31.355 30.300 -0.549 0.000 1.045 8 R HN 0.244 8.530 8.270 0.026 0.000 0.495 9 c N 2.287 120.705 118.600 -0.303 0.000 3.288 9 c HA 0.320 4.896 4.570 -0.122 -0.079 0.318 9 c C -1.948 172.056 174.090 -0.143 0.000 1.356 9 c CA -1.804 54.429 56.329 -0.158 0.000 1.359 9 c CB 3.754 46.209 42.510 -0.091 0.000 1.688 9 c HN 0.762 8.711 8.230 -0.468 0.000 0.467 10 K N -1.445 118.901 120.400 -0.089 0.000 2.464 10 K HA 0.191 4.469 4.320 -0.070 0.000 0.206 10 K C -0.192 176.383 176.600 -0.042 0.000 1.186 10 K CA 0.201 56.449 56.287 -0.065 0.000 0.990 10 K CB 2.050 34.515 32.500 -0.058 0.000 1.003 10 K HN 0.758 9.375 8.250 -0.074 -0.412 0.562 11 Q N -2.515 117.263 119.800 -0.036 0.000 2.590 11 Q HA 0.287 4.616 4.340 -0.019 0.000 0.295 11 Q C -1.029 174.960 176.000 -0.018 0.000 0.973 11 Q CA -1.503 54.286 55.803 -0.023 0.000 0.768 11 Q CB 3.235 31.962 28.738 -0.019 0.000 1.479 11 Q HN -0.257 8.312 8.270 -0.043 -0.325 0.419 12 D N 0.898 121.292 120.400 -0.010 0.000 2.263 12 D HA -0.236 4.403 4.640 -0.003 0.000 0.208 12 D C 1.531 177.828 176.300 -0.005 0.000 0.971 12 D CA 3.137 57.134 54.000 -0.005 0.000 0.867 12 D CB -0.279 40.520 40.800 -0.001 0.000 0.929 12 D HN 0.424 8.788 8.370 -0.009 0.000 0.492 13 S N -2.316 113.380 115.700 -0.008 0.000 2.469 13 S HA -0.214 4.253 4.470 -0.005 0.000 0.238 13 S C 0.674 175.269 174.600 -0.010 0.000 0.998 13 S CA 2.013 60.208 58.200 -0.008 0.000 0.957 13 S CB -0.225 62.969 63.200 -0.009 0.000 0.764 13 S HN 0.064 8.337 8.310 -0.009 0.031 0.514 14 D N -0.595 119.796 120.400 -0.015 0.000 2.277 14 D HA 0.067 4.697 4.640 -0.017 0.000 0.208 14 D C 0.040 176.334 176.300 -0.009 0.000 0.962 14 D CA 0.935 54.925 54.000 -0.018 0.000 0.865 14 D CB 0.636 41.415 40.800 -0.034 0.000 0.939 14 D HN -0.364 7.835 8.370 -0.017 0.161 0.510 15 c N -1.599 116.999 118.600 -0.003 0.000 2.403 15 c HA 0.071 4.649 4.570 0.012 0.000 0.361 15 c C -0.210 173.885 174.090 0.009 0.000 1.274 15 c CA -0.117 56.217 56.329 0.008 0.000 2.433 15 c CB 1.046 43.563 42.510 0.012 0.000 2.323 15 c HN -0.519 7.540 8.230 -0.005 0.168 0.614 16 L N 0.285 121.517 121.223 0.015 0.000 2.475 16 L HA 0.003 4.349 4.340 0.010 0.000 0.250 16 L C 0.965 177.841 176.870 0.011 0.000 1.224 16 L CA -1.019 53.829 54.840 0.013 0.000 0.821 16 L CB -0.388 41.680 42.059 0.016 0.000 1.141 16 L HN 0.203 8.445 8.230 0.021 0.000 0.494 17 A N -0.624 122.201 122.820 0.009 0.000 2.546 17 A HA -0.113 4.211 4.320 0.006 0.000 0.243 17 A C 0.630 178.219 177.584 0.008 0.000 1.063 17 A CA 1.514 53.555 52.037 0.007 0.000 0.757 17 A CB 0.247 19.251 19.000 0.006 0.000 0.991 17 A HN 0.208 8.363 8.150 0.009 0.000 0.503 18 G N 0.633 109.437 108.800 0.007 0.000 2.212 18 G HA2 -0.405 3.559 3.960 0.006 0.000 0.266 18 G HA3 -0.405 3.560 3.960 0.007 0.000 0.266 18 G C 0.175 175.081 174.900 0.010 0.000 0.978 18 G CA 0.464 45.569 45.100 0.008 0.000 0.632 18 G HN 0.357 8.651 8.290 0.006 0.000 0.537 19 c N 0.645 119.252 118.600 0.012 0.000 2.580 19 c HA 0.092 4.672 4.570 0.017 0.000 0.371 19 c C -1.057 173.042 174.090 0.014 0.000 1.308 19 c CA 0.537 56.875 56.329 0.016 0.000 2.428 19 c CB 0.778 43.300 42.510 0.020 0.000 2.529 19 c HN -0.456 7.675 8.230 0.011 0.106 0.657 20 V N -4.329 115.596 119.914 0.017 0.000 2.864 20 V HA 0.201 4.431 4.120 0.011 -0.103 0.314 20 V C -1.392 174.715 176.094 0.021 0.000 1.073 20 V CA -3.542 58.767 62.300 0.015 0.000 0.956 20 V CB 1.895 33.727 31.823 0.014 0.000 1.023 20 V HN -0.588 7.503 8.190 0.022 0.113 0.435 21 c N 3.893 122.501 118.600 0.013 0.000 2.289 21 c HA 0.236 4.819 4.570 0.022 0.000 0.340 21 c C 0.912 175.014 174.090 0.019 0.000 1.152 21 c CA -0.370 55.966 56.329 0.012 0.000 1.650 21 c CB -2.334 40.171 42.510 -0.009 0.000 2.203 21 c HN 0.265 8.907 8.230 0.007 -0.408 0.511 22 G N 8.168 116.992 108.800 0.040 0.000 2.634 22 G HA2 0.193 4.172 3.960 0.033 0.000 0.255 22 G HA3 0.193 4.189 3.960 0.060 0.000 0.255 22 G C -0.787 174.139 174.900 0.043 0.000 1.205 22 G CA -1.034 44.093 45.100 0.045 0.000 0.884 22 G HN 0.099 8.423 8.290 0.056 0.000 0.549 23 P HA -0.069 4.364 4.420 0.022 0.000 0.226 23 P C -0.251 177.080 177.300 0.051 0.000 1.153 23 P CA 1.317 64.438 63.100 0.033 0.000 0.777 23 P CB -0.074 31.642 31.700 0.027 0.000 0.794 24 N N -1.561 117.191 118.700 0.086 0.000 2.520 24 N HA -0.163 4.644 4.740 0.113 0.000 0.185 24 N C 1.227 176.851 175.510 0.190 0.000 1.068 24 N CA -0.129 53.008 53.050 0.144 0.000 0.911 24 N CB -1.496 37.094 38.487 0.171 0.000 0.961 24 N HN -0.048 8.346 8.380 0.085 0.038 0.446 25 G N -1.188 107.660 108.800 0.080 0.000 2.141 25 G HA2 -0.315 3.588 3.960 -0.097 0.000 0.242 25 G HA3 -0.315 3.551 3.960 -0.157 0.000 0.242 25 G C -1.680 173.038 174.900 -0.303 0.000 0.982 25 G CA 0.330 45.371 45.100 -0.097 0.000 0.662 25 G HN -0.151 8.007 8.290 0.067 0.172 0.527 26 F N -1.720 118.230 119.950 -0.000 0.000 2.593 26 F HA 0.756 5.415 4.527 -0.000 -0.132 0.320 26 F C -0.746 175.054 175.800 -0.000 0.000 1.060 26 F CA -1.838 56.162 58.000 -0.000 0.000 0.940 26 F CB 3.561 42.561 39.000 -0.000 0.000 1.268 26 F HN -0.445 8.283 8.300 0.265 -0.270 0.475 27 c N -0.377 118.336 118.600 0.189 0.000 2.605 27 c HA 0.690 5.500 4.570 0.071 -0.197 0.404 27 c C 0.650 174.796 174.090 0.094 0.000 1.284 27 c CA -0.542 55.848 56.329 0.103 0.000 2.199 27 c CB -0.892 41.663 42.510 0.074 0.000 2.647 27 c HN 0.476 8.840 8.230 0.224 0.000 0.604 28 G N 0.000 108.835 108.800 0.059 0.000 5.446 28 G HA2 0.000 nan 3.960 nan 0.000 0.244 28 G HA3 0.000 3.985 3.960 0.042 0.000 0.244 28 G CA 0.000 45.125 45.100 0.041 0.000 0.502 28 G HN 0.000 8.320 8.290 0.049 0.000 0.925