============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 4 1.000 30.255 44.387 29.034 -99.200 -91.000 PHE 8 1.000 29.191 46.425 38.846 -99.200 -91.000 TYR 17 0.840 27.717 51.311 41.270 -99.200 -91.000 PHE 20 1.000 32.028 47.957 34.170 -99.200 -91.000 PHE 30 1.000 27.666 50.115 20.001 -99.200 -91.000 PHE 34 1.000 11.172 46.473 24.638 -99.200 -91.000 HIS 74 0.900 15.222 34.609 45.685 -99.200 -91.000 PHE 76 1.000 9.268 44.411 44.618 -99.200 -91.000 PHE 83 1.000 2.701 44.543 51.632 -99.200 -91.000 PHE 89 1.000 4.304 43.249 46.450 -99.200 -91.000 TYR 97 0.840 17.117 44.192 34.242 -99.200 -91.000 HIS 133 0.900 15.271 49.066 48.283 -99.200 -91.000 HIS 141 0.900 7.232 60.501 39.557 -99.200 -91.000 PHE 145 1.000 4.200 62.533 33.452 -99.200 -91.000 HIS 151 0.900 -0.376 53.312 29.033 -99.200 -91.000 TYR 164 0.840 19.489 58.328 48.748 -99.200 -91.000 HIS 168 0.900 16.802 66.514 46.334 -99.200 -91.000 TRP 175 1.040 27.336 56.577 51.886 -99.200 -91.000 TRP6 175 1.020 25.139 56.947 52.706 -99.200 -91.000 PHE 184 1.000 30.391 42.054 41.825 -99.200 -91.000 TYR 202 0.840 15.291 49.492 32.279 -99.200 -91.000 PHE 205 1.000 16.311 53.589 28.900 -99.200 -91.000 TRP 230 1.040 26.186 62.593 55.421 -99.200 -91.000 TRP6 230 1.020 26.381 62.741 53.074 -99.200 -91.000 TRP 237 1.040 22.350 59.914 56.821 -99.200 -91.000 TRP6 237 1.020 20.875 58.072 56.595 -99.200 -91.000 HIS 240 0.900 13.934 65.663 48.901 -99.200 -91.000 TRP 241 1.040 8.870 62.063 45.344 -99.200 -91.000 TRP6 241 1.020 10.216 61.020 43.696 -99.200 -91.000 HIS 245 0.900 -1.216 61.461 52.092 -99.200 -91.000 HIS 254 0.900 19.487 52.419 48.937 -99.200 -91.000 PHE 255 1.000 22.569 47.648 49.195 -99.200 -91.000 HIS 261 0.900 15.529 46.224 60.587 -99.200 -91.000 TRP 272 1.040 0.243 56.671 52.416 -99.200 -91.000 TRP6 272 1.020 0.412 55.981 50.161 -99.200 -91.000