============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 1 1.040 35.874 71.012 11.572 -99.200 -91.000 TRP6 1 1.020 37.647 70.982 10.006 -99.200 -91.000 HIS 3 0.900 33.940 61.089 11.166 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ibcC1 TRP 502 HA 0.01 -0.08 0.19 -0.75 4.62 3.98 1ibcC1 TRP 502 HB2 0.01 -0.02 0.01 -0.04 3.23 3.19 1ibcC1 TRP 502 HB3 0.03 0.03 -0.02 -0.04 3.23 3.23 1ibcC1 TRP 502 HD1 0.00 -0.00 0.03 -0.04 7.22 7.21 1ibcC1 TRP 502 HE1 0.01 -0.00 0.01 -0.04 10.20 10.17 1ibcC1 TRP 502 HE3 0.02 0.03 0.03 -0.04 7.59 7.64 1ibcC1 TRP 502 HZ2 0.01 -0.00 0.01 -0.04 7.44 7.41 1ibcC1 TRP 502 HZ3 0.01 -0.01 0.01 -0.04 7.13 7.11 1ibcC1 TRP 502 HH2 0.01 -0.00 0.01 -0.04 7.19 7.16 1ibcC1 GLU 503 H 0.20 0.09 0.09 -0.55 8.60 8.44 1ibcC1 GLU 503 HA 0.01 0.23 0.90 -0.75 4.29 4.68 1ibcC1 GLU 503 HB2 0.04 -0.03 -0.05 -0.04 2.09 2.02 1ibcC1 GLU 503 HB3 0.02 -0.03 0.13 -0.04 1.99 2.07 1ibcC1 GLU 503 HG2 -0.02 0.08 -0.09 -0.04 2.34 2.27 1ibcC1 GLU 503 HG3 -0.01 -0.03 -0.35 -0.04 2.34 1.91 1ibcC1 HIS 504 H 0.03 0.18 0.15 -0.55 8.41 8.24 1ibcC1 HIS 504 HA 0.07 0.11 0.81 -0.75 4.63 4.85 1ibcC1 HIS 504 HB2 0.03 0.02 0.14 -0.04 3.26 3.42 1ibcC1 HIS 504 HB3 0.03 -0.00 0.00 -0.04 3.20 3.19 1ibcC1 HIS 504 HD2 0.02 0.00 0.00 -0.04 6.97 6.95 1ibcC1 HIS 504 HE1 0.03 0.02 -0.08 -0.04 7.75 7.68 1ibcC1 ASP 505 H 0.11 0.13 0.06 -0.55 8.40 8.15 1ibcC1 ASP 505 HA 0.07 0.23 0.63 -0.75 4.63 4.79 1ibcC1 ASP 505 HB2 0.08 0.02 0.03 -0.04 2.71 2.81 1ibcC1 ASP 505 HB3 0.05 0.01 0.07 -0.04 2.70 2.79