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 1q3m_2_A DATA FIRST_RESID 16 DATA SEQUENCE LXPKRXVcXL NPDcDELADH IGFQEAYRRF YGPV 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 16 L HA 0.000 4.317 4.340 -0.039 0.000 0.249 16 L C 0.000 176.813 176.870 -0.095 0.000 1.165 16 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 16 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 19 K N 0.944 121.134 120.400 -0.350 0.000 2.438 19 K HA 0.162 4.301 4.320 -0.302 0.000 0.205 19 K C -0.057 176.278 176.600 -0.442 0.000 1.033 19 K CA -0.277 55.715 56.287 -0.492 0.000 1.089 19 K CB 0.857 32.828 32.500 -0.882 0.000 0.857 19 K HN 0.163 8.181 8.250 -0.387 0.000 0.522 26 N N 1.686 120.399 118.700 0.020 0.000 2.437 26 N HA 0.130 4.853 4.740 -0.028 0.000 0.243 26 N C -1.769 173.712 175.510 -0.050 0.000 1.041 26 N CA -1.665 51.367 53.050 -0.030 0.000 0.940 26 N CB 0.744 39.188 38.487 -0.073 0.000 1.133 26 N HN -0.107 8.305 8.380 0.053 0.000 0.506 27 P HA -0.114 4.460 4.420 -0.039 -0.177 0.223 27 P C 0.141 177.386 177.300 -0.091 0.000 1.144 27 P CA 1.738 64.805 63.100 -0.055 0.000 0.783 27 P CB 0.230 31.900 31.700 -0.049 0.000 0.771 28 D N -1.761 118.568 120.400 -0.119 0.000 2.116 28 D HA -0.275 4.286 4.640 -0.132 0.000 0.193 28 D C 1.832 178.030 176.300 -0.171 0.000 0.998 28 D CA 3.089 56.997 54.000 -0.153 0.000 0.836 28 D CB -0.841 39.848 40.800 -0.185 0.000 0.951 28 D HN 0.200 8.452 8.370 -0.112 0.051 0.449 29 c N -3.558 114.920 118.600 -0.204 0.000 2.475 29 c HA -0.161 4.337 4.570 -0.120 0.000 0.279 29 c C 2.053 176.139 174.090 -0.008 0.000 1.322 29 c CA 1.560 57.815 56.329 -0.124 0.000 1.734 29 c CB -1.137 41.286 42.510 -0.145 0.000 2.005 29 c HN -0.677 7.412 8.230 -0.235 0.000 0.495 30 D N 2.328 122.720 120.400 -0.013 0.000 2.182 30 D HA -0.315 4.352 4.640 0.045 0.000 0.201 30 D C 2.018 178.289 176.300 -0.049 0.000 0.986 30 D CA 3.425 57.426 54.000 0.002 0.000 0.847 30 D CB -0.711 40.088 40.800 -0.002 0.000 0.942 30 D HN -0.536 7.749 8.370 -0.034 0.065 0.467 31 E N -0.150 119.974 120.200 -0.127 0.000 2.160 31 E HA -0.301 3.911 4.350 -0.230 0.000 0.195 31 E C 1.834 178.205 176.600 -0.382 0.000 0.991 31 E CA 2.295 58.529 56.400 -0.276 0.000 0.810 31 E CB -0.382 29.111 29.700 -0.344 0.000 0.742 31 E HN -0.290 7.973 8.360 -0.119 0.025 0.466 32 L N 0.021 121.148 121.223 -0.160 0.000 1.971 32 L HA -0.226 4.236 4.340 0.205 0.000 0.215 32 L C 1.726 178.695 176.870 0.165 0.000 1.072 32 L CA 3.618 58.489 54.840 0.052 0.000 0.758 32 L CB -0.444 41.663 42.059 0.078 0.000 0.889 32 L HN -0.528 7.521 8.230 -0.105 0.118 0.433 33 A N -5.297 117.592 122.820 0.117 0.000 2.168 33 A HA -0.148 4.445 4.320 0.198 -0.154 0.215 33 A C 1.182 178.839 177.584 0.123 0.000 1.152 33 A CA 2.046 54.169 52.037 0.142 0.000 0.716 33 A CB -1.152 17.913 19.000 0.108 0.000 0.794 33 A HN -0.381 7.817 8.150 0.080 0.000 0.465 34 D N -1.919 118.524 120.400 0.072 0.000 2.146 34 D HA -0.181 4.492 4.640 0.056 0.000 0.209 34 D C 1.270 177.651 176.300 0.135 0.000 0.973 34 D CA 1.910 55.941 54.000 0.051 0.000 0.860 34 D CB 0.227 41.005 40.800 -0.037 0.000 1.015 34 D HN -0.712 7.472 8.370 0.017 0.195 0.465 35 H N -2.962 116.123 119.070 0.024 0.000 2.535 35 H HA 0.062 4.633 4.556 0.026 0.000 0.273 35 H C 0.438 175.795 175.328 0.050 0.000 0.983 35 H CA 0.586 56.648 56.048 0.023 0.000 1.238 35 H CB 1.178 30.940 29.762 -0.000 0.000 1.412 35 H HN -0.003 8.306 8.280 0.049 0.000 0.562 36 I N -5.350 115.413 120.570 0.322 0.000 2.802 36 I HA 0.304 4.596 4.170 0.203 0.000 0.298 36 I C -1.052 175.294 176.117 0.382 0.000 1.176 36 I CA -1.716 59.737 61.300 0.255 0.000 1.025 36 I CB 3.194 41.231 38.000 0.063 0.000 1.243 36 I HN -0.600 7.854 8.210 0.471 0.038 0.424 37 G N 1.877 110.897 108.800 0.366 0.000 3.064 37 G HA2 0.110 4.189 3.960 0.199 0.000 0.286 37 G HA3 0.110 4.128 3.960 0.096 0.000 0.286 37 G C -1.254 173.754 174.900 0.179 0.000 0.834 37 G CA 0.304 45.535 45.100 0.219 0.000 1.856 37 G HN 0.402 8.883 8.290 0.319 0.000 0.559 38 F N 1.706 121.686 119.950 0.050 0.000 2.577 38 F HA 0.110 4.658 4.527 0.034 0.000 0.276 38 F C 0.492 176.321 175.800 0.048 0.000 1.032 38 F CA -0.367 57.661 58.000 0.046 0.000 1.297 38 F CB 1.700 40.734 39.000 0.056 0.000 1.061 38 F HN -0.539 8.022 8.300 0.500 0.039 0.680 39 Q N -3.374 116.582 119.800 0.259 0.000 2.459 39 Q HA -0.404 4.025 4.340 0.148 0.000 0.322 39 Q C -1.906 174.187 176.000 0.155 0.000 1.427 39 Q CA 1.120 57.018 55.803 0.158 0.000 0.861 39 Q CB -2.432 26.362 28.738 0.093 0.000 1.137 39 Q HN 0.399 8.847 8.270 0.297 0.000 0.394 40 E N -5.946 114.371 120.200 0.194 0.000 3.918 40 E HA 0.123 4.565 4.350 0.153 0.000 0.183 40 E C -1.051 175.666 176.600 0.195 0.000 1.021 40 E CA -0.903 55.606 56.400 0.181 0.000 1.431 40 E CB 0.383 30.200 29.700 0.194 0.000 1.140 40 E HN -0.188 8.301 8.360 0.214 0.000 0.435 41 A N -0.404 122.549 122.820 0.222 0.000 1.887 41 A HA -0.096 4.372 4.320 0.247 0.000 0.212 41 A C 1.254 179.101 177.584 0.440 0.000 1.198 41 A CA 2.060 54.274 52.037 0.295 0.000 0.628 41 A CB -0.537 18.623 19.000 0.268 0.000 0.847 41 A HN -0.093 8.181 8.150 0.207 0.000 0.449 42 Y N 0.875 121.264 120.300 0.149 0.000 2.151 42 Y HA -0.431 3.708 4.550 -0.685 0.000 0.284 42 Y C 1.114 176.824 175.900 -0.317 0.000 1.166 42 Y CA 3.338 61.266 58.100 -0.288 0.000 1.163 42 Y CB -0.532 37.745 38.460 -0.305 0.000 0.974 42 Y HN -0.060 8.426 8.280 0.343 0.000 0.511 43 R N -3.038 117.570 120.500 0.179 0.000 2.127 43 R HA -0.364 4.160 4.340 0.164 -0.086 0.238 43 R C 2.092 178.435 176.300 0.071 0.000 1.134 43 R CA 2.715 58.896 56.100 0.135 0.000 0.975 43 R CB -0.985 29.407 30.300 0.154 0.000 0.865 43 R HN 0.250 8.669 8.270 0.259 0.006 0.447 44 R N -1.204 119.391 120.500 0.158 0.000 2.105 44 R HA -0.255 4.168 4.340 0.138 0.000 0.239 44 R C 1.382 177.829 176.300 0.245 0.000 1.135 44 R CA 2.450 58.675 56.100 0.208 0.000 0.967 44 R CB -0.052 30.405 30.300 0.262 0.000 0.861 44 R HN -0.288 7.976 8.270 0.203 0.128 0.442 45 F N -7.335 112.625 119.950 0.017 0.000 2.683 45 F HA 0.385 4.873 4.527 -0.064 0.000 0.306 45 F C -0.944 174.780 175.800 -0.126 0.000 1.102 45 F CA -1.596 56.385 58.000 -0.031 0.000 1.244 45 F CB -0.074 38.925 39.000 -0.001 0.000 1.029 45 F HN -0.528 7.894 8.300 0.229 0.015 0.545 46 Y N -1.058 118.905 120.300 -0.562 0.000 3.312 46 Y HA 0.177 4.488 4.550 -0.399 0.000 0.180 46 Y C 0.518 176.284 175.900 -0.224 0.000 0.891 46 Y CA 1.110 58.871 58.100 -0.565 0.000 1.762 46 Y CB 1.808 39.493 38.460 -1.291 0.000 1.441 46 Y HN -0.702 7.271 8.280 -0.208 0.182 0.362 47 G N -2.668 106.171 108.800 0.066 0.000 3.151 47 G HA2 -0.193 3.891 3.960 0.083 0.000 0.197 47 G HA3 -0.193 3.810 3.960 0.072 0.000 0.197 47 G C -2.654 172.351 174.900 0.175 0.000 1.682 47 G CA -0.274 44.889 45.100 0.106 0.000 1.205 47 G HN -0.397 7.921 8.290 0.048 0.000 0.510 48 P HA 0.037 4.514 4.420 0.096 0.000 0.258 48 P C -1.526 175.837 177.300 0.105 0.000 1.214 48 P CA 0.655 63.853 63.100 0.164 0.000 0.872 48 P CB -0.672 31.129 31.700 0.170 0.000 0.890 49 V N 0.000 119.939 119.914 0.042 0.000 2.409 49 V HA 0.000 4.138 4.120 -0.122 -0.091 0.244 49 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 49 V CB 0.000 31.843 31.823 0.034 0.000 1.184 49 V HN 0.000 8.221 8.190 0.052 0.000 0.556