============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TRP 12 1.040 51.184 41.014 101.523 -99.200 -91.000 TRP6 12 1.020 51.301 41.165 99.163 -99.200 -91.000 HIS 16 0.900 60.555 41.145 99.265 -99.200 -91.000 TYR 27 0.840 57.010 41.546 95.879 -99.200 -91.000 PHE 36 1.000 42.837 34.098 93.092 -99.200 -91.000 PHE 47 1.000 54.077 34.112 92.836 -99.200 -91.000 HIS 51 0.900 49.023 41.885 84.421 -99.200 -91.000 HIS 59 0.900 44.380 42.960 74.922 -99.200 -91.000 TRP 63 1.040 42.314 37.474 84.643 -99.200 -91.000 TRP6 63 1.020 41.211 35.939 86.078 -99.200 -91.000 PHE 73 1.000 56.305 23.481 99.996 -99.200 -91.000 TYR 85 0.840 41.683 29.052 93.159 -99.200 -91.000 HIS 95 0.900 36.302 33.526 74.858 -99.200 -91.000 PHE 110 1.000 52.750 24.184 84.456 -99.200 -91.000 TYR 111 0.840 52.421 27.964 81.362 -99.200 -91.000 HIS 114 0.900 49.423 21.426 83.576 -99.200 -91.000 PHE 116 1.000 47.833 28.007 79.195 -99.200 -91.000 HIS 121 0.900 59.305 30.977 66.643 -99.200 -91.000 PHE 122 1.000 55.426 37.611 69.924 -99.200 -91.000 PHE 126 1.000 61.516 39.585 75.143 -99.200 -91.000 TYR 127 0.840 71.254 43.700 72.141 -99.200 -91.000 HIS 131 0.900 75.044 36.454 71.079 -99.200 -91.000 TYR 132 0.840 68.881 41.450 68.228 -99.200 -91.000 TYR 136 0.840 58.401 29.262 70.941 -99.200 -91.000 TYR 138 0.840 53.100 27.663 74.123 -99.200 -91.000 TYR 140 0.840 42.571 26.146 79.099 -99.200 -91.000 PHE 141 1.000 41.807 30.386 72.727 -99.200 -91.000