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 1rpq_1_W DATA FIRST_RESID 1 DATA SEQUENCE VQcPHFcYEL DYELcPDVcY V 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.073 176.094 -0.034 0.000 1.182 1 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 1 V CB 0.000 31.796 31.823 -0.046 0.000 1.184 2 Q N 3.264 123.043 119.800 -0.035 0.000 2.256 2 Q HA 0.677 5.017 4.340 0.000 0.000 0.254 2 Q C -0.718 175.248 176.000 -0.058 0.000 0.916 2 Q CA 0.089 55.875 55.803 -0.028 0.000 0.932 2 Q CB 1.497 30.219 28.738 -0.026 0.000 1.207 2 Q HN 0.853 nan 8.270 nan 0.000 0.426 3 c N 5.532 124.105 118.600 -0.046 0.000 2.529 3 c HA 0.693 5.263 4.570 0.000 0.000 0.329 3 c C -2.040 171.941 174.090 -0.181 0.000 1.194 3 c CA -1.360 54.874 56.329 -0.158 0.000 1.779 3 c CB 1.155 43.508 42.510 -0.261 0.000 2.322 3 c HN 0.838 nan 8.230 nan 0.000 0.500 4 P HA 0.134 nan 4.420 nan 0.000 0.271 4 P C 0.513 177.620 177.300 -0.321 0.000 1.233 4 P CA 0.125 62.987 63.100 -0.397 0.000 0.789 4 P CB 0.324 31.651 31.700 -0.622 0.000 0.951 5 H N 0.170 119.161 119.070 -0.133 0.000 2.293 5 H HA -0.172 4.384 4.556 0.000 0.000 0.300 5 H C 1.809 177.114 175.328 -0.039 0.000 1.082 5 H CA 1.338 57.396 56.048 0.016 0.000 1.308 5 H CB -0.504 29.312 29.762 0.091 0.000 1.375 5 H HN 0.527 nan 8.280 nan 0.000 0.495 6 F N 0.477 120.503 119.950 0.127 0.000 2.271 6 F HA -0.265 4.262 4.527 -0.000 0.000 0.302 6 F C 2.062 177.836 175.800 -0.044 0.000 1.063 6 F CA 0.541 58.567 58.000 0.044 0.000 1.362 6 F CB -1.353 37.661 39.000 0.023 0.000 1.060 6 F HN 0.097 nan 8.300 nan 0.000 0.521 7 c N 0.161 118.401 118.600 -0.600 0.000 2.419 7 c HA -0.154 4.416 4.570 0.000 0.000 0.281 7 c C 2.286 176.171 174.090 -0.342 0.000 1.336 7 c CA 1.008 57.000 56.329 -0.562 0.000 1.770 7 c CB -1.680 40.175 42.510 -1.092 0.000 1.929 7 c HN 0.680 nan 8.230 nan 0.000 0.509 8 Y N -0.242 120.127 120.300 0.116 0.000 2.535 8 Y HA 0.099 4.649 4.550 -0.000 0.000 0.266 8 Y C 2.440 178.392 175.900 0.087 0.000 1.088 8 Y CA -0.038 58.133 58.100 0.119 0.000 1.285 8 Y CB -0.374 38.138 38.460 0.086 0.000 1.166 8 Y HN 0.144 nan 8.280 nan 0.000 0.525 9 E N 0.827 121.159 120.200 0.219 0.000 2.031 9 E HA -0.096 4.254 4.350 0.000 0.000 0.193 9 E C 0.731 177.413 176.600 0.138 0.000 0.994 9 E CA 0.640 57.137 56.400 0.162 0.000 0.800 9 E CB -0.453 29.349 29.700 0.170 0.000 0.752 9 E HN 0.204 nan 8.360 nan 0.000 0.447 10 L N 2.303 123.620 121.223 0.157 0.000 2.472 10 L HA -0.091 4.249 4.340 0.000 0.000 0.273 10 L C 1.530 178.466 176.870 0.110 0.000 1.254 10 L CA 0.743 55.663 54.840 0.133 0.000 0.823 10 L CB 0.042 42.195 42.059 0.158 0.000 1.096 10 L HN -0.041 nan 8.230 nan 0.000 0.521 11 D N -0.715 119.750 120.400 0.109 0.000 2.084 11 D HA -0.164 4.476 4.640 0.000 0.000 0.199 11 D C 0.224 176.610 176.300 0.142 0.000 0.981 11 D CA 1.345 55.408 54.000 0.105 0.000 0.841 11 D CB -0.156 40.699 40.800 0.092 0.000 0.997 11 D HN 0.404 nan 8.370 nan 0.000 0.454 12 Y N 1.882 122.193 120.300 0.017 0.000 2.304 12 Y HA 0.167 4.717 4.550 0.000 0.000 0.327 12 Y C 0.017 175.927 175.900 0.017 0.000 1.209 12 Y CA -0.691 57.411 58.100 0.004 0.000 1.299 12 Y CB 0.601 39.067 38.460 0.010 0.000 1.249 12 Y HN -0.179 nan 8.280 nan 0.000 0.519 13 E N 6.321 126.200 120.200 -0.535 0.000 2.105 13 E HA 0.160 4.510 4.350 0.000 0.000 0.285 13 E C 0.164 176.473 176.600 -0.484 0.000 1.055 13 E CA -0.002 56.139 56.400 -0.432 0.000 0.843 13 E CB 0.618 29.921 29.700 -0.663 0.000 1.067 13 E HN 0.770 nan 8.360 nan 0.000 0.398 14 L N 1.762 122.910 121.223 -0.126 0.000 2.529 14 L HA 0.115 4.455 4.340 0.000 0.000 0.223 14 L C 0.554 177.459 176.870 0.058 0.000 1.113 14 L CA -0.016 54.804 54.840 -0.032 0.000 0.861 14 L CB 0.239 42.378 42.059 0.133 0.000 1.012 14 L HN 0.504 nan 8.230 nan 0.000 0.461 15 c N -0.203 118.445 118.600 0.081 0.000 2.422 15 c HA 0.406 4.976 4.570 0.000 0.000 0.364 15 c C -1.665 172.408 174.090 -0.029 0.000 1.251 15 c CA -1.349 54.954 56.329 -0.043 0.000 2.441 15 c CB 0.489 42.815 42.510 -0.306 0.000 2.393 15 c HN 0.070 nan 8.230 nan 0.000 0.606 16 P HA 0.091 nan 4.420 nan 0.000 0.269 16 P C 0.147 177.395 177.300 -0.088 0.000 1.217 16 P CA 0.200 63.264 63.100 -0.059 0.000 0.783 16 P CB 0.465 32.120 31.700 -0.075 0.000 0.898 17 D N 0.160 120.569 120.400 0.015 0.000 2.149 17 D HA -0.137 4.503 4.640 0.000 0.000 0.198 17 D C 1.804 178.092 176.300 -0.020 0.000 0.990 17 D CA 0.876 54.923 54.000 0.078 0.000 0.839 17 D CB -0.725 40.119 40.800 0.075 0.000 0.948 17 D HN 0.058 nan 8.370 nan 0.000 0.460 18 V N 0.177 120.053 119.914 -0.064 0.000 2.944 18 V HA -0.270 3.850 4.120 0.000 0.000 0.265 18 V C 1.786 177.799 176.094 -0.135 0.000 1.125 18 V CA 1.412 63.667 62.300 -0.074 0.000 1.145 18 V CB -0.454 31.329 31.823 -0.067 0.000 0.725 18 V HN 0.320 nan 8.190 nan 0.000 0.510 19 c N -1.204 117.211 118.600 -0.309 0.000 2.590 19 c HA 0.234 4.804 4.570 0.000 0.000 0.272 19 c C 0.965 174.863 174.090 -0.320 0.000 1.338 19 c CA -0.519 55.553 56.329 -0.429 0.000 1.746 19 c CB -0.976 41.022 42.510 -0.852 0.000 2.020 19 c HN 0.569 nan 8.230 nan 0.000 0.531 20 Y N -0.379 119.976 120.300 0.092 0.000 2.419 20 Y HA 0.525 5.075 4.550 0.000 0.000 0.328 20 Y C 0.779 176.709 175.900 0.050 0.000 1.162 20 Y CA -0.536 57.627 58.100 0.104 0.000 1.174 20 Y CB 0.488 38.990 38.460 0.069 0.000 1.228 20 Y HN -0.145 nan 8.280 nan 0.000 0.473 21 V N 0.000 120.046 119.914 0.219 0.000 2.409 21 V HA 0.000 4.120 4.120 0.000 0.000 0.244 21 V CA 0.000 62.362 62.300 0.104 0.000 1.235 21 V CB 0.000 31.876 31.823 0.088 0.000 1.184 21 V HN 0.000 nan 8.190 nan 0.000 0.556