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 3pyv_1_1 DATA FIRST_RESID 36 DATA SEQUENCE VPARIIcGcG NVIETYSTKP EIYVEVcSKc 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.090 176.094 -0.007 0.000 1.182 36 V CA 0.000 62.339 62.300 0.065 0.000 1.235 36 V CB 0.000 31.837 31.823 0.023 0.000 1.184 37 P HA 0.467 nan 4.420 nan 0.000 0.279 37 P C -0.202 176.988 177.300 -0.184 0.000 1.318 37 P CA 0.494 63.420 63.100 -0.291 0.000 0.819 37 P CB 0.889 32.439 31.700 -0.249 0.000 0.927 38 A N 5.511 128.227 122.820 -0.173 0.000 2.415 38 A HA 0.281 4.601 4.320 0.000 0.000 0.309 38 A C 0.513 178.029 177.584 -0.114 0.000 1.356 38 A CA -0.646 51.330 52.037 -0.102 0.000 0.998 38 A CB -0.076 18.894 19.000 -0.049 0.000 1.145 38 A HN 0.401 nan 8.150 nan 0.000 0.545 39 R N 1.768 122.199 120.500 -0.116 0.000 2.347 39 R HA 0.309 4.649 4.340 0.000 0.000 0.304 39 R C -1.024 175.206 176.300 -0.118 0.000 1.072 39 R CA -0.132 55.897 56.100 -0.119 0.000 0.980 39 R CB 0.617 30.840 30.300 -0.129 0.000 0.986 39 R HN 0.588 nan 8.270 nan 0.000 0.448 40 I N 4.972 125.485 120.570 -0.094 0.000 2.316 40 I HA 0.095 4.265 4.170 0.000 0.000 0.286 40 I C 0.447 176.513 176.117 -0.085 0.000 1.107 40 I CA 0.104 61.356 61.300 -0.079 0.000 1.219 40 I CB 0.821 38.795 38.000 -0.044 0.000 1.455 40 I HN 0.533 nan 8.210 nan 0.000 0.498 41 I N 4.432 124.924 120.570 -0.131 0.000 3.539 41 I HA -0.006 4.164 4.170 0.000 0.000 0.297 41 I C 0.814 176.897 176.117 -0.056 0.000 1.284 41 I CA -0.184 61.047 61.300 -0.115 0.000 1.355 41 I CB -1.449 36.436 38.000 -0.191 0.000 1.144 41 I HN 0.558 nan 8.210 nan 0.000 0.495 42 c N 0.880 119.461 118.600 -0.032 0.000 2.523 42 c HA 0.323 4.893 4.570 0.000 0.000 0.406 42 c C 1.399 175.493 174.090 0.005 0.000 1.449 42 c CA -0.940 55.387 56.329 -0.002 0.000 1.588 42 c CB -0.852 41.658 42.510 -0.001 0.000 2.514 42 c HN 0.717 nan 8.230 nan 0.000 0.606 43 G N 3.445 112.258 108.800 0.023 0.000 2.404 43 G HA2 0.413 4.373 3.960 0.000 0.000 0.289 43 G HA3 0.413 4.373 3.960 0.000 0.000 0.289 43 G C 0.716 175.624 174.900 0.014 0.000 1.074 43 G CA 0.238 45.352 45.100 0.023 0.000 1.210 43 G HN 2.273 nan 8.290 nan 0.000 0.434 44 c N -0.323 118.282 118.600 0.009 0.000 4.981 44 c HA 0.421 4.991 4.570 0.000 0.000 0.318 44 c C 0.815 174.906 174.090 0.002 0.000 2.031 44 c CA -0.033 56.300 56.329 0.006 0.000 1.768 44 c CB -0.360 42.154 42.510 0.005 0.000 1.832 44 c HN 2.277 nan 8.230 nan 0.000 0.468 45 G N 1.789 110.588 108.800 -0.001 0.000 2.602 45 G HA2 0.254 4.214 3.960 0.000 0.000 0.291 45 G HA3 0.254 4.214 3.960 0.000 0.000 0.291 45 G C -1.064 173.831 174.900 -0.009 0.000 0.988 45 G CA 0.415 45.512 45.100 -0.005 0.000 1.295 45 G HN 1.344 nan 8.290 nan 0.000 0.630 46 N N -0.977 117.714 118.700 -0.014 0.000 4.107 46 N HA 0.368 5.108 4.740 0.000 0.000 0.213 46 N C -1.630 173.862 175.510 -0.030 0.000 1.216 46 N CA -0.471 52.568 53.050 -0.019 0.000 0.925 46 N CB 1.915 40.393 38.487 -0.014 0.000 1.541 46 N HN 0.507 nan 8.380 nan 0.000 0.524 47 V N 2.920 122.813 119.914 -0.036 0.000 2.629 47 V HA 0.341 4.461 4.120 0.000 0.000 0.263 47 V C -0.696 175.368 176.094 -0.051 0.000 0.959 47 V CA -0.459 61.810 62.300 -0.051 0.000 0.869 47 V CB 0.573 32.361 31.823 -0.058 0.000 1.060 47 V HN 0.457 nan 8.190 nan 0.000 0.474 48 I N 2.270 122.811 120.570 -0.048 0.000 2.379 48 I HA 0.328 4.498 4.170 0.000 0.000 0.290 48 I C 0.661 176.738 176.117 -0.068 0.000 1.063 48 I CA -0.086 61.187 61.300 -0.046 0.000 1.351 48 I CB 0.599 38.582 38.000 -0.029 0.000 1.410 48 I HN 0.384 nan 8.210 nan 0.000 0.505 49 E N 5.158 125.310 120.200 -0.080 0.000 1.852 49 E HA 0.154 4.504 4.350 0.000 0.000 0.276 49 E C -0.099 176.401 176.600 -0.165 0.000 1.163 49 E CA 0.018 56.340 56.400 -0.130 0.000 1.117 49 E CB -0.160 29.461 29.700 -0.132 0.000 1.124 49 E HN 0.590 nan 8.360 nan 0.000 0.458 50 T N 0.512 114.985 114.554 -0.135 0.000 2.852 50 T HA 0.350 4.700 4.350 0.000 0.000 0.281 50 T C -0.097 174.481 174.700 -0.203 0.000 0.993 50 T CA -0.405 61.644 62.100 -0.085 0.000 0.933 50 T CB 0.382 69.249 68.868 -0.001 0.000 1.187 50 T HN 0.177 nan 8.240 nan 0.000 0.559 51 Y N -0.235 120.060 120.300 -0.007 0.000 2.420 51 Y HA 0.633 5.183 4.550 -0.000 0.000 0.334 51 Y C 0.879 176.777 175.900 -0.004 0.000 1.094 51 Y CA -0.068 58.028 58.100 -0.006 0.000 1.126 51 Y CB 2.012 40.469 38.460 -0.004 0.000 1.217 51 Y HN 0.792 nan 8.280 nan 0.000 0.462 52 S N -0.147 115.637 115.700 0.141 0.000 3.083 52 S HA 0.211 4.681 4.470 0.000 0.000 0.290 52 S C -1.444 173.191 174.600 0.058 0.000 1.249 52 S CA -0.229 58.020 58.200 0.082 0.000 1.445 52 S CB -0.146 63.084 63.200 0.050 0.000 1.384 52 S HN 0.758 nan 8.310 nan 0.000 0.391 53 T N 0.855 115.432 114.554 0.038 0.000 2.823 53 T HA 0.794 5.144 4.350 0.000 0.000 0.279 53 T C -1.426 173.287 174.700 0.022 0.000 0.998 53 T CA -0.292 61.826 62.100 0.030 0.000 0.994 53 T CB 1.073 69.958 68.868 0.029 0.000 0.960 53 T HN 0.895 nan 8.240 nan 0.000 0.448 54 K N 2.318 122.729 120.400 0.018 0.000 6.691 54 K HA -0.090 4.230 4.320 0.000 0.000 0.741 54 K C -2.540 174.059 176.600 -0.003 0.000 2.096 54 K CA 0.271 56.567 56.287 0.016 0.000 1.671 54 K CB -1.157 31.363 32.500 0.033 0.000 1.891 54 K HN 0.411 nan 8.250 nan 0.000 0.314 55 P HA -0.157 nan 4.420 nan 0.000 0.222 55 P C -0.224 177.032 177.300 -0.074 0.000 1.147 55 P CA 0.991 64.060 63.100 -0.052 0.000 0.790 55 P CB 0.308 31.977 31.700 -0.051 0.000 0.780 56 E N 0.659 120.833 120.200 -0.044 0.000 1.892 56 E HA 0.102 4.452 4.350 0.000 0.000 0.271 56 E C -0.205 176.365 176.600 -0.049 0.000 1.146 56 E CA -0.046 56.302 56.400 -0.087 0.000 1.096 56 E CB -0.220 29.524 29.700 0.074 0.000 1.155 56 E HN 0.191 nan 8.360 nan 0.000 0.458 57 I N 3.589 124.081 120.570 -0.130 0.000 2.313 57 I HA 0.114 4.284 4.170 0.000 0.000 0.286 57 I C -0.155 175.911 176.117 -0.085 0.000 1.091 57 I CA -0.847 60.430 61.300 -0.039 0.000 1.216 57 I CB -0.690 37.290 38.000 -0.032 0.000 1.434 57 I HN 0.145 nan 8.210 nan 0.000 0.487 58 Y N 5.000 125.296 120.300 -0.007 0.000 2.402 58 Y HA 0.403 4.953 4.550 0.000 0.000 0.333 58 Y C 0.760 176.657 175.900 -0.004 0.000 1.076 58 Y CA -0.032 58.064 58.100 -0.006 0.000 1.299 58 Y CB 0.745 39.202 38.460 -0.005 0.000 1.197 58 Y HN 0.266 nan 8.280 nan 0.000 0.517 59 V N 1.392 121.371 119.914 0.109 0.000 3.069 59 V HA 0.691 4.811 4.120 0.000 0.000 0.312 59 V C -0.785 175.341 176.094 0.054 0.000 1.369 59 V CA -1.150 61.190 62.300 0.066 0.000 1.047 59 V CB 2.453 34.295 31.823 0.031 0.000 1.098 59 V HN 0.659 nan 8.190 nan 0.000 0.473 60 E N -0.688 119.532 120.200 0.034 0.000 2.419 60 E HA 0.306 4.656 4.350 0.000 0.000 0.285 60 E C -0.679 175.932 176.600 0.018 0.000 1.079 60 E CA -0.529 55.886 56.400 0.026 0.000 0.864 60 E CB 1.140 30.858 29.700 0.030 0.000 1.216 60 E HN 1.314 nan 8.360 nan 0.000 0.428 61 V N 0.407 120.329 119.914 0.013 0.000 5.820 61 V HA -0.353 3.767 4.120 0.000 0.000 0.300 61 V C 1.394 177.493 176.094 0.009 0.000 0.585 61 V CA 1.295 63.601 62.300 0.010 0.000 0.629 61 V CB -3.240 28.589 31.823 0.010 0.000 0.291 61 V HN 0.970 nan 8.190 nan 0.000 0.887 62 c N -0.091 118.514 118.600 0.007 0.000 1.610 62 c HA 0.489 5.059 4.570 0.000 0.000 0.131 62 c C 2.628 176.721 174.090 0.004 0.000 2.998 62 c CA 0.547 56.880 56.329 0.006 0.000 1.803 62 c CB -0.332 42.180 42.510 0.003 0.000 2.234 62 c HN 1.048 nan 8.230 nan 0.000 0.236 63 S N 0.067 115.768 115.700 0.003 0.000 2.478 63 S HA -0.040 4.430 4.470 0.000 0.000 0.222 63 S C 1.650 176.251 174.600 0.001 0.000 1.008 63 S CA 0.955 59.157 58.200 0.003 0.000 0.928 63 S CB -0.576 62.625 63.200 0.003 0.000 0.781 63 S HN 0.685 nan 8.310 nan 0.000 0.518 64 K N 1.173 121.574 120.400 0.000 0.000 2.442 64 K HA 0.075 4.395 4.320 0.000 0.000 0.198 64 K C 0.387 176.988 176.600 0.001 0.000 1.042 64 K CA 0.870 57.157 56.287 -0.001 0.000 0.958 64 K CB -0.412 32.087 32.500 -0.003 0.000 0.766 64 K HN 0.791 nan 8.250 nan 0.000 0.474 65 c N 0.000 118.601 118.600 0.002 0.000 2.653 65 c HA 0.000 4.570 4.570 0.000 0.000 0.325 65 c CA 0.000 56.331 56.329 0.003 0.000 1.963 65 c CB 0.000 42.512 42.510 0.003 0.000 2.134 65 c HN 0.000 nan 8.230 nan 0.000 0.568