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 1t7h_1_B DATA FIRST_RESID 1 DATA SEQUENCE KRcScSSLMD KEcVYFcH 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.515 176.600 -0.142 0.000 0.988 1 K CA 0.000 56.178 56.287 -0.182 0.000 0.838 1 K CB 0.000 32.313 32.500 -0.311 0.000 1.064 2 R N 0.167 120.563 120.500 -0.174 0.000 2.148 2 R HA 0.076 4.416 4.340 0.001 0.000 0.223 2 R C -0.119 176.139 176.300 -0.070 0.000 1.088 2 R CA 1.829 57.848 56.100 -0.135 0.000 0.985 2 R CB -0.126 30.034 30.300 -0.234 0.000 0.880 2 R HN 0.765 nan 8.270 nan 0.000 0.451 3 c N -3.865 114.688 118.600 -0.078 0.000 3.275 3 c HA 0.570 5.141 4.570 0.001 0.000 0.340 3 c C -1.121 172.939 174.090 -0.050 0.000 1.366 3 c CA -1.303 55.018 56.329 -0.014 0.000 1.227 3 c CB 1.850 44.413 42.510 0.087 0.000 1.512 3 c HN 0.057 nan 8.230 nan 0.000 0.461 4 S N 0.043 115.737 115.700 -0.011 0.000 2.478 4 S HA 0.601 5.072 4.470 0.001 0.000 0.312 4 S C -0.306 174.305 174.600 0.018 0.000 1.094 4 S CA -0.317 57.881 58.200 -0.004 0.000 1.081 4 S CB 0.855 64.056 63.200 0.001 0.000 1.007 4 S HN 0.901 nan 8.310 nan 0.000 0.475 5 c N 2.457 121.075 118.600 0.031 0.000 2.527 5 c HA 0.242 4.813 4.570 0.001 0.000 0.396 5 c C 2.186 176.285 174.090 0.016 0.000 1.289 5 c CA -0.399 55.947 56.329 0.028 0.000 2.047 5 c CB 0.442 42.974 42.510 0.037 0.000 2.568 5 c HN 1.017 nan 8.230 nan 0.000 0.573 6 S N 1.182 116.885 115.700 0.006 0.000 2.383 6 S HA -0.094 4.376 4.470 0.001 0.000 0.227 6 S C 0.911 175.510 174.600 -0.001 0.000 1.026 6 S CA 1.158 59.358 58.200 0.001 0.000 0.981 6 S CB -0.014 63.183 63.200 -0.006 0.000 0.818 6 S HN 0.851 nan 8.310 nan 0.000 0.472 7 S N 0.269 115.966 115.700 -0.005 0.000 2.498 7 S HA 0.476 4.946 4.470 0.001 0.000 0.317 7 S C 0.567 175.162 174.600 -0.009 0.000 1.090 7 S CA -0.685 57.510 58.200 -0.009 0.000 1.089 7 S CB 0.550 63.740 63.200 -0.018 0.000 0.997 7 S HN 0.282 nan 8.310 nan 0.000 0.470 8 L N 4.612 125.832 121.223 -0.004 0.000 2.465 8 L HA 0.042 4.382 4.340 0.001 0.000 0.224 8 L C 1.863 178.718 176.870 -0.025 0.000 1.145 8 L CA 0.852 55.690 54.840 -0.003 0.000 0.834 8 L CB -0.297 41.766 42.059 0.007 0.000 0.944 8 L HN 0.715 nan 8.230 nan 0.000 0.451 9 M N -1.085 118.498 119.600 -0.029 0.000 2.561 9 M HA -0.000 4.480 4.480 0.001 0.000 0.238 9 M C 0.234 176.497 176.300 -0.062 0.000 1.131 9 M CA 0.318 55.594 55.300 -0.039 0.000 1.046 9 M CB -0.058 32.526 32.600 -0.026 0.000 1.532 9 M HN -0.010 nan 8.290 nan 0.000 0.497 10 D N 1.656 122.016 120.400 -0.067 0.000 2.483 10 D HA 0.077 4.717 4.640 0.001 0.000 0.220 10 D C 0.669 176.874 176.300 -0.158 0.000 1.173 10 D CA 0.304 54.253 54.000 -0.085 0.000 0.964 10 D CB 0.547 41.312 40.800 -0.057 0.000 1.046 10 D HN 0.161 nan 8.370 nan 0.000 0.517 11 K N 1.786 122.049 120.400 -0.229 0.000 2.057 11 K HA -0.128 4.193 4.320 0.001 0.000 0.207 11 K C 1.537 177.710 176.600 -0.712 0.000 1.049 11 K CA 0.970 56.943 56.287 -0.523 0.000 0.931 11 K CB 0.310 32.532 32.500 -0.463 0.000 0.714 11 K HN 0.469 nan 8.250 nan 0.000 0.440 12 E N 0.370 120.387 120.200 -0.305 0.000 2.110 12 E HA -0.212 4.138 4.350 0.001 0.000 0.193 12 E C 2.214 178.800 176.600 -0.024 0.000 0.988 12 E CA 0.962 57.301 56.400 -0.102 0.000 0.804 12 E CB -0.196 29.505 29.700 0.002 0.000 0.745 12 E HN 0.330 nan 8.360 nan 0.000 0.458 13 c N 0.427 118.995 118.600 -0.053 0.000 2.432 13 c HA -0.112 4.458 4.570 0.001 0.000 0.277 13 c C 2.703 176.850 174.090 0.094 0.000 1.249 13 c CA 0.660 57.008 56.329 0.032 0.000 1.725 13 c CB -0.787 41.719 42.510 -0.006 0.000 2.028 13 c HN 0.195 nan 8.230 nan 0.000 0.477 14 V N 0.383 120.287 119.914 -0.016 0.000 2.332 14 V HA -0.209 3.911 4.120 0.001 0.000 0.248 14 V C 2.313 178.569 176.094 0.271 0.000 1.055 14 V CA 2.313 64.677 62.300 0.106 0.000 1.038 14 V CB -1.029 30.773 31.823 -0.034 0.000 0.651 14 V HN 0.560 nan 8.190 nan 0.000 0.450 15 Y N -0.932 119.470 120.300 0.171 0.000 2.200 15 Y HA -0.149 4.401 4.550 0.000 0.000 0.290 15 Y C 2.245 178.242 175.900 0.161 0.000 1.137 15 Y CA 0.807 58.995 58.100 0.147 0.000 1.163 15 Y CB -1.235 37.290 38.460 0.108 0.000 0.988 15 Y HN 0.306 nan 8.280 nan 0.000 0.518 16 F N -0.247 119.816 119.950 0.187 0.000 2.102 16 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 16 F C 2.176 178.011 175.800 0.058 0.000 1.105 16 F CA 1.450 59.510 58.000 0.100 0.000 1.239 16 F CB -0.537 38.497 39.000 0.056 0.000 0.991 16 F HN -0.008 nan 8.300 nan 0.000 0.474 17 c N 0.067 118.761 118.600 0.156 0.000 2.464 17 c HA -0.010 4.561 4.570 0.001 0.000 0.278 17 c C 1.414 175.346 174.090 -0.264 0.000 1.375 17 c CA -0.103 56.193 56.329 -0.056 0.000 1.761 17 c CB -1.507 41.002 42.510 -0.003 0.000 1.944 17 c HN 0.335 nan 8.230 nan 0.000 0.509 18 H N 0.000 119.082 119.070 0.021 0.000 0.000 18 H HA 0.000 4.557 4.556 0.002 0.000 0.000 18 H CA 0.000 56.055 56.048 0.011 0.000 0.000 18 H CB 0.000 29.797 29.762 0.057 0.000 0.000 18 H HN 0.000 nan 8.280 nan 0.000 0.000