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 2nl9_1_B DATA FIRST_RESID 53 DATA SEQUENCE RPEIWIAQEL RRIGDEFNAY YAR 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 53 R HA 0.000 nan 4.340 nan 0.000 0.208 53 R C 0.000 176.364 176.300 0.106 0.000 0.893 53 R CA 0.000 56.143 56.100 0.072 0.000 0.921 53 R CB 0.000 30.333 30.300 0.056 0.000 0.687 54 P HA -0.119 nan 4.420 nan 0.000 0.216 54 P C 0.425 177.812 177.300 0.145 0.000 1.157 54 P CA 1.803 64.946 63.100 0.072 0.000 0.880 54 P CB 0.020 31.725 31.700 0.010 0.000 0.791 55 E N -1.042 119.217 120.200 0.099 0.000 2.110 55 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 55 E C 1.931 178.597 176.600 0.110 0.000 0.988 55 E CA 0.836 57.293 56.400 0.095 0.000 0.804 55 E CB -0.406 29.328 29.700 0.057 0.000 0.745 55 E HN 0.166 nan 8.360 nan 0.000 0.458 56 I N -0.142 120.495 120.570 0.111 0.000 2.252 56 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 56 I C 2.163 178.353 176.117 0.122 0.000 1.102 56 I CA 1.067 62.423 61.300 0.092 0.000 1.385 56 I CB -1.257 36.789 38.000 0.077 0.000 1.064 56 I HN 0.323 nan 8.210 nan 0.000 0.414 57 W N 2.028 123.328 121.300 -0.000 0.000 2.335 57 W HA -0.217 4.443 4.660 -0.000 0.000 0.311 57 W C 2.511 179.029 176.519 -0.002 0.000 1.213 57 W CA 1.773 59.117 57.345 -0.001 0.000 1.274 57 W CB -0.258 29.201 29.460 -0.002 0.000 1.148 57 W HN -0.011 nan 8.180 nan 0.000 0.498 58 I N 0.544 121.353 120.570 0.398 0.000 2.179 58 I HA -0.325 3.844 4.170 -0.001 0.000 0.242 58 I C 2.630 178.754 176.117 0.013 0.000 1.088 58 I CA 1.560 63.012 61.300 0.253 0.000 1.357 58 I CB -1.137 37.003 38.000 0.234 0.000 1.051 58 I HN 0.104 nan 8.210 nan 0.000 0.409 59 A N 0.033 122.865 122.820 0.020 0.000 1.902 59 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 59 A C 2.279 179.814 177.584 -0.081 0.000 1.181 59 A CA 1.510 53.534 52.037 -0.022 0.000 0.623 59 A CB -0.622 18.378 19.000 0.000 0.000 0.818 59 A HN 0.467 nan 8.150 nan 0.000 0.443 60 Q N -1.169 118.553 119.800 -0.130 0.000 2.096 60 Q HA -0.250 4.090 4.340 -0.001 0.000 0.204 60 Q C 2.131 177.985 176.000 -0.243 0.000 0.982 60 Q CA 1.807 57.501 55.803 -0.182 0.000 0.850 60 Q CB -0.137 28.464 28.738 -0.228 0.000 0.901 60 Q HN 0.743 nan 8.270 nan 0.000 0.422 61 E N 0.650 120.626 120.200 -0.373 0.000 2.072 61 E HA -0.106 4.244 4.350 -0.001 0.000 0.190 61 E C 1.846 178.331 176.600 -0.192 0.000 0.982 61 E CA 0.750 56.923 56.400 -0.378 0.000 0.803 61 E CB -0.110 29.224 29.700 -0.609 0.000 0.755 61 E HN 0.255 nan 8.360 nan 0.000 0.453 62 L N 0.090 121.231 121.223 -0.136 0.000 2.046 62 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 62 L C 2.800 179.635 176.870 -0.059 0.000 1.077 62 L CA 1.559 56.353 54.840 -0.075 0.000 0.747 62 L CB -0.452 41.581 42.059 -0.044 0.000 0.896 62 L HN 0.133 nan 8.230 nan 0.000 0.432 63 R N 0.379 120.842 120.500 -0.062 0.000 2.081 63 R HA -0.210 4.130 4.340 -0.001 0.000 0.235 63 R C 2.507 178.788 176.300 -0.033 0.000 1.131 63 R CA 1.628 57.706 56.100 -0.038 0.000 0.960 63 R CB -0.184 30.092 30.300 -0.040 0.000 0.856 63 R HN 0.224 nan 8.270 nan 0.000 0.436 64 R N 0.490 120.952 120.500 -0.063 0.000 2.080 64 R HA -0.138 4.201 4.340 -0.001 0.000 0.236 64 R C 2.277 178.567 176.300 -0.017 0.000 1.137 64 R CA 2.004 58.075 56.100 -0.049 0.000 0.943 64 R CB -0.355 29.892 30.300 -0.087 0.000 0.846 64 R HN 0.290 nan 8.270 nan 0.000 0.431 65 I N 0.133 120.683 120.570 -0.033 0.000 2.226 65 I HA -0.163 4.006 4.170 -0.001 0.000 0.245 65 I C 2.496 178.643 176.117 0.050 0.000 1.100 65 I CA 1.396 62.692 61.300 -0.007 0.000 1.374 65 I CB -0.567 37.400 38.000 -0.054 0.000 1.057 65 I HN 0.433 nan 8.210 nan 0.000 0.413 66 G N 0.430 109.251 108.800 0.034 0.000 2.421 66 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.216 66 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.216 66 G C 1.281 176.259 174.900 0.130 0.000 1.171 66 G CA 0.973 46.123 45.100 0.083 0.000 0.775 66 G HN 0.270 nan 8.290 nan 0.000 0.543 67 D N 0.049 120.498 120.400 0.081 0.000 2.144 67 D HA -0.072 4.568 4.640 -0.001 0.000 0.200 67 D C 2.226 178.591 176.300 0.109 0.000 0.978 67 D CA 0.900 54.948 54.000 0.080 0.000 0.833 67 D CB -0.227 40.598 40.800 0.042 0.000 0.961 67 D HN 0.538 nan 8.370 nan 0.000 0.470 68 E N -0.371 119.899 120.200 0.117 0.000 2.051 68 E HA -0.202 4.148 4.350 -0.001 0.000 0.192 68 E C 1.961 178.702 176.600 0.235 0.000 0.991 68 E CA 0.705 57.191 56.400 0.142 0.000 0.799 68 E CB -0.196 29.574 29.700 0.117 0.000 0.748 68 E HN 0.174 nan 8.360 nan 0.000 0.449 69 F N 1.693 121.701 119.950 0.097 0.000 2.186 69 F HA -0.100 4.426 4.527 -0.001 0.000 0.299 69 F C 2.091 178.046 175.800 0.258 0.000 1.090 69 F CA 1.731 59.834 58.000 0.172 0.000 1.307 69 F CB -0.434 38.632 39.000 0.109 0.000 1.019 69 F HN 0.074 nan 8.300 nan 0.000 0.489 70 N N 0.194 119.037 118.700 0.239 0.000 2.084 70 N HA -0.171 4.568 4.740 -0.001 0.000 0.190 70 N C 1.900 177.473 175.510 0.104 0.000 1.030 70 N CA 1.596 54.729 53.050 0.138 0.000 0.849 70 N CB -0.376 38.176 38.487 0.109 0.000 1.012 70 N HN 0.265 nan 8.380 nan 0.000 0.423 71 A N -0.836 122.045 122.820 0.101 0.000 1.972 71 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 71 A C 2.097 179.697 177.584 0.027 0.000 1.169 71 A CA 1.163 53.234 52.037 0.057 0.000 0.635 71 A CB -1.102 17.933 19.000 0.059 0.000 0.810 71 A HN 0.590 nan 8.150 nan 0.000 0.446 72 Y N -1.172 119.087 120.300 -0.067 0.000 2.181 72 Y HA -0.250 4.300 4.550 -0.001 0.000 0.288 72 Y C 2.020 177.746 175.900 -0.290 0.000 1.146 72 Y CA 2.087 60.076 58.100 -0.184 0.000 1.164 72 Y CB -0.351 37.965 38.460 -0.238 0.000 0.982 72 Y HN 0.386 nan 8.280 nan 0.000 0.515 73 Y N -1.056 119.149 120.300 -0.159 0.000 2.519 73 Y HA 0.110 4.660 4.550 -0.000 0.000 0.287 73 Y C 2.376 178.180 175.900 -0.160 0.000 1.128 73 Y CA 0.622 58.602 58.100 -0.200 0.000 1.282 73 Y CB -0.338 38.005 38.460 -0.195 0.000 1.027 73 Y HN 0.202 nan 8.280 nan 0.000 0.551 74 A N 0.036 122.857 122.820 0.001 0.000 2.067 74 A HA -0.033 4.287 4.320 -0.001 0.000 0.217 74 A C 1.618 179.160 177.584 -0.070 0.000 1.156 74 A CA 0.183 52.211 52.037 -0.016 0.000 0.683 74 A CB -0.323 18.676 19.000 -0.001 0.000 0.808 74 A HN 0.258 nan 8.150 nan 0.000 0.455 75 R N 0.000 120.414 120.500 -0.143 0.000 2.786 75 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 75 R CA 0.000 56.000 56.100 -0.167 0.000 0.921 75 R CB 0.000 30.159 30.300 -0.235 0.000 0.687 75 R HN 0.000 nan 8.270 nan 0.000 0.535