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 3pyt_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 0.000 176.088 176.094 -0.010 0.000 1.182 36 V CA 0.000 62.338 62.300 0.063 0.000 1.235 36 V CB 0.000 31.837 31.823 0.023 0.000 1.184 37 P HA 0.463 nan 4.420 nan 0.000 0.274 37 P C -0.199 176.991 177.300 -0.184 0.000 1.291 37 P CA 0.504 63.429 63.100 -0.292 0.000 0.815 37 P CB 0.882 32.432 31.700 -0.250 0.000 0.897 38 A N 5.518 128.234 122.820 -0.173 0.000 2.343 38 A HA 0.283 4.603 4.320 -0.000 0.000 0.305 38 A C 0.511 178.027 177.584 -0.113 0.000 1.308 38 A CA -0.647 51.329 52.037 -0.102 0.000 0.949 38 A CB -0.070 18.901 19.000 -0.049 0.000 1.148 38 A HN 0.401 nan 8.150 nan 0.000 0.545 39 R N 1.769 122.200 120.500 -0.115 0.000 2.347 39 R HA 0.315 4.655 4.340 -0.000 0.000 0.304 39 R C -1.033 175.197 176.300 -0.117 0.000 1.072 39 R CA -0.138 55.890 56.100 -0.119 0.000 0.980 39 R CB 0.632 30.855 30.300 -0.128 0.000 0.986 39 R HN 0.588 nan 8.270 nan 0.000 0.448 40 I N 4.956 125.470 120.570 -0.094 0.000 2.316 40 I HA 0.098 4.268 4.170 -0.000 0.000 0.286 40 I C 0.443 176.509 176.117 -0.085 0.000 1.107 40 I CA 0.099 61.352 61.300 -0.079 0.000 1.219 40 I CB 0.844 38.818 38.000 -0.044 0.000 1.455 40 I HN 0.534 nan 8.210 nan 0.000 0.498 41 I N 4.463 124.954 120.570 -0.131 0.000 3.539 41 I HA -0.004 4.166 4.170 -0.000 0.000 0.297 41 I C 0.817 176.900 176.117 -0.057 0.000 1.284 41 I CA -0.187 61.044 61.300 -0.115 0.000 1.355 41 I CB -1.442 36.442 38.000 -0.192 0.000 1.144 41 I HN 0.560 nan 8.210 nan 0.000 0.495 42 c N 0.878 119.459 118.600 -0.032 0.000 2.538 42 c HA 0.318 4.888 4.570 -0.000 0.000 0.408 42 c C 1.404 175.497 174.090 0.005 0.000 1.421 42 c CA -0.935 55.393 56.329 -0.002 0.000 1.642 42 c CB -0.845 41.664 42.510 -0.001 0.000 2.553 42 c HN 0.718 nan 8.230 nan 0.000 0.604 43 G N 3.454 112.267 108.800 0.022 0.000 2.404 43 G HA2 0.412 4.372 3.960 -0.000 0.000 0.289 43 G HA3 0.412 4.372 3.960 -0.000 0.000 0.289 43 G C 0.719 175.628 174.900 0.014 0.000 1.074 43 G CA 0.238 45.352 45.100 0.023 0.000 1.210 43 G HN 2.270 nan 8.290 nan 0.000 0.434 44 c N -0.328 118.277 118.600 0.008 0.000 4.981 44 c HA 0.425 4.995 4.570 -0.000 0.000 0.318 44 c C 0.814 174.905 174.090 0.002 0.000 2.031 44 c CA -0.032 56.300 56.329 0.006 0.000 1.768 44 c CB -0.352 42.161 42.510 0.005 0.000 1.832 44 c HN 2.264 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 0.253 4.213 3.960 -0.000 0.000 0.291 45 G HA3 0.253 4.213 3.960 -0.000 0.000 0.291 45 G C -1.066 173.829 174.900 -0.009 0.000 0.988 45 G CA 0.412 45.509 45.100 -0.005 0.000 1.295 45 G HN 1.335 nan 8.290 nan 0.000 0.630 46 N N -0.981 117.710 118.700 -0.015 0.000 4.107 46 N HA 0.373 5.113 4.740 -0.000 0.000 0.213 46 N C -1.633 173.859 175.510 -0.030 0.000 1.216 46 N CA -0.473 52.565 53.050 -0.019 0.000 0.925 46 N CB 1.918 40.396 38.487 -0.014 0.000 1.541 46 N HN 0.507 nan 8.380 nan 0.000 0.524 47 V N 2.896 122.788 119.914 -0.036 0.000 2.722 47 V HA 0.341 4.461 4.120 -0.000 0.000 0.260 47 V C -0.703 175.361 176.094 -0.051 0.000 0.941 47 V CA -0.460 61.809 62.300 -0.051 0.000 0.888 47 V CB 0.574 32.362 31.823 -0.058 0.000 1.059 47 V HN 0.457 nan 8.190 nan 0.000 0.486 48 I N 2.270 122.811 120.570 -0.048 0.000 2.396 48 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 48 I C 0.656 176.732 176.117 -0.067 0.000 1.056 48 I CA -0.090 61.183 61.300 -0.045 0.000 1.365 48 I CB 0.618 38.600 38.000 -0.029 0.000 1.407 48 I HN 0.385 nan 8.210 nan 0.000 0.509 49 E N 5.145 125.297 120.200 -0.080 0.000 1.852 49 E HA 0.161 4.511 4.350 -0.000 0.000 0.276 49 E C -0.119 176.382 176.600 -0.164 0.000 1.163 49 E CA 0.008 56.331 56.400 -0.129 0.000 1.117 49 E CB -0.138 29.483 29.700 -0.132 0.000 1.124 49 E HN 0.592 nan 8.360 nan 0.000 0.458 50 T N 0.504 114.977 114.554 -0.135 0.000 2.852 50 T HA 0.353 4.703 4.350 -0.000 0.000 0.281 50 T C -0.103 174.475 174.700 -0.203 0.000 0.993 50 T CA -0.408 61.641 62.100 -0.085 0.000 0.933 50 T CB 0.385 69.252 68.868 -0.001 0.000 1.187 50 T HN 0.176 nan 8.240 nan 0.000 0.559 51 Y N -0.232 120.063 120.300 -0.007 0.000 2.420 51 Y HA 0.634 5.184 4.550 -0.000 0.000 0.334 51 Y C 0.880 176.778 175.900 -0.004 0.000 1.094 51 Y CA -0.064 58.033 58.100 -0.006 0.000 1.126 51 Y CB 2.010 40.467 38.460 -0.004 0.000 1.217 51 Y HN 0.794 nan 8.280 nan 0.000 0.462 52 S N -0.162 115.622 115.700 0.140 0.000 3.074 52 S HA 0.205 4.675 4.470 -0.000 0.000 0.289 52 S C -1.449 173.185 174.600 0.057 0.000 1.245 52 S CA -0.235 58.014 58.200 0.082 0.000 1.489 52 S CB -0.168 63.062 63.200 0.050 0.000 1.346 52 S HN 0.766 nan 8.310 nan 0.000 0.377 53 T N 0.850 115.426 114.554 0.038 0.000 2.823 53 T HA 0.794 5.144 4.350 -0.000 0.000 0.279 53 T C -1.416 173.297 174.700 0.022 0.000 0.998 53 T CA -0.288 61.831 62.100 0.030 0.000 0.994 53 T CB 1.072 69.957 68.868 0.029 0.000 0.960 53 T HN 0.900 nan 8.240 nan 0.000 0.448 54 K N 2.323 122.734 120.400 0.019 0.000 6.691 54 K HA -0.090 4.230 4.320 -0.000 0.000 0.741 54 K C -2.538 174.060 176.600 -0.003 0.000 2.096 54 K CA 0.274 56.571 56.287 0.016 0.000 1.671 54 K CB -1.148 31.372 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 -0.073 0.000 1.147 55 P CA 0.988 64.057 63.100 -0.051 0.000 0.790 55 P CB 0.308 31.977 31.700 -0.051 0.000 0.780 56 E N 0.658 120.833 120.200 -0.042 0.000 1.892 56 E HA 0.102 4.452 4.350 -0.000 0.000 0.271 56 E C -0.206 176.367 176.600 -0.044 0.000 1.146 56 E CA -0.045 56.305 56.400 -0.083 0.000 1.096 56 E CB -0.224 29.523 29.700 0.079 0.000 1.155 56 E HN 0.190 nan 8.360 nan 0.000 0.458 57 I N 3.580 124.074 120.570 -0.127 0.000 2.313 57 I HA 0.114 4.284 4.170 -0.000 0.000 0.286 57 I C -0.158 175.910 176.117 -0.082 0.000 1.091 57 I CA -0.857 60.422 61.300 -0.035 0.000 1.216 57 I CB -0.684 37.297 38.000 -0.031 0.000 1.434 57 I HN 0.145 nan 8.210 nan 0.000 0.487 58 Y N 5.003 125.299 120.300 -0.007 0.000 2.402 58 Y HA 0.404 4.954 4.550 0.000 0.000 0.333 58 Y C 0.762 176.659 175.900 -0.004 0.000 1.076 58 Y CA -0.030 58.066 58.100 -0.006 0.000 1.299 58 Y CB 0.743 39.200 38.460 -0.005 0.000 1.197 58 Y HN 0.267 nan 8.280 nan 0.000 0.517 59 V N 1.370 121.350 119.914 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 -1.153 61.187 62.300 0.066 0.000 1.047 59 V CB 2.455 34.296 31.823 0.031 0.000 1.098 59 V HN 0.659 nan 8.190 nan 0.000 0.473 60 E N -0.680 119.541 120.200 0.034 0.000 2.419 60 E HA 0.304 4.654 4.350 -0.000 0.000 0.285 60 E C -0.679 175.931 176.600 0.018 0.000 1.079 60 E CA -0.517 55.899 56.400 0.026 0.000 0.864 60 E CB 1.148 30.866 29.700 0.030 0.000 1.216 60 E HN 1.320 nan 8.360 nan 0.000 0.428 61 V N 0.396 120.318 119.914 0.013 0.000 5.820 61 V HA -0.352 3.768 4.120 -0.000 0.000 0.300 61 V C 1.387 177.486 176.094 0.009 0.000 0.585 61 V CA 1.299 63.605 62.300 0.010 0.000 0.629 61 V CB -3.246 28.583 31.823 0.010 0.000 0.291 61 V HN 0.971 nan 8.190 nan 0.000 0.887 62 c N -0.105 118.499 118.600 0.007 0.000 1.610 62 c HA 0.501 5.071 4.570 -0.000 0.000 0.131 62 c C 2.625 176.718 174.090 0.004 0.000 2.998 62 c CA 0.535 56.867 56.329 0.006 0.000 1.803 62 c CB -0.290 42.222 42.510 0.003 0.000 2.234 62 c HN 1.049 nan 8.230 nan 0.000 0.236 63 S N 0.064 115.766 115.700 0.003 0.000 2.478 63 S HA -0.042 4.428 4.470 -0.000 0.000 0.222 63 S C 1.650 176.250 174.600 0.001 0.000 1.008 63 S CA 0.963 59.165 58.200 0.003 0.000 0.928 63 S CB -0.579 62.623 63.200 0.003 0.000 0.781 63 S HN 0.688 nan 8.310 nan 0.000 0.518 64 K N 1.175 121.575 120.400 0.000 0.000 2.442 64 K HA 0.074 4.394 4.320 -0.000 0.000 0.198 64 K C 0.389 176.990 176.600 0.001 0.000 1.042 64 K CA 0.868 57.154 56.287 -0.001 0.000 0.958 64 K CB -0.418 32.081 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