============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 5 1.040 -4.542 27.644 4.633 -99.200 -91.000 TRP6 5 1.020 -5.111 29.607 3.456 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3idiC1 ALA 1 HA -0.03 -0.10 0.21 -0.75 4.34 3.68 3idiC1 ALA 1 HB3 -0.03 -0.00 -0.02 -0.04 1.41 1.31 3idiC1 LEU 2 H -0.03 0.07 0.08 -0.55 8.37 7.94 3idiC1 LEU 2 HA -0.03 0.06 0.63 -0.75 4.35 4.26 3idiC1 LEU 2 HB2 -0.04 -0.00 0.03 -0.04 1.64 1.59 3idiC1 LEU 2 HB3 -0.03 0.11 -0.01 -0.04 1.64 1.68 3idiC1 LEU 2 HG -0.01 -0.01 0.02 -0.04 1.64 1.59 3idiC1 LEU 2 HD13 -0.00 0.00 0.00 -0.04 0.93 0.89 3idiC1 LEU 2 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.78 3idiC1 ASP 3 H -0.03 0.07 0.16 -0.55 8.40 8.05 3idiC1 ASP 3 HA -0.11 0.05 0.34 -0.75 4.63 4.15 3idiC1 ASP 3 HB2 -0.03 0.05 0.13 -0.04 2.71 2.83 3idiC1 ASP 3 HB3 -0.02 0.03 0.07 -0.04 2.70 2.74 3idiC1 LYS 4 H -0.35 0.07 0.15 -0.55 8.42 7.73 3idiC1 LYS 4 HA -0.40 0.11 0.37 -0.75 4.32 3.64 3idiC1 LYS 4 HB2 -0.54 0.03 0.13 -0.04 1.87 1.44 3idiC1 LYS 4 HB3 -1.02 -0.07 0.14 -0.04 1.79 0.80 3idiC1 LYS 4 HG2 -3.47 -0.02 -0.18 -0.04 1.46 -2.25 3idiC1 LYS 4 HG3 -0.98 0.03 0.03 -0.04 1.46 0.51 3idiC1 LYS 4 HD2 -0.60 -0.02 0.01 -0.04 1.69 1.04 3idiC1 LYS 4 HD3 -0.73 -0.01 -0.01 -0.04 1.68 0.88 3idiC1 LYS 4 HE2 -0.37 0.03 0.03 -0.04 2.99 2.65 3idiC1 LYS 4 HE3 -0.24 -0.01 0.01 -0.04 2.99 2.72 3idiC1 TRP 5 H -0.38 -0.07 -0.32 -0.55 7.97 6.66 3idiC1 TRP 5 HA 0.00 0.27 0.70 -0.75 4.62 4.84 3idiC1 TRP 5 HB2 0.00 -0.00 0.03 -0.04 3.23 3.21 3idiC1 TRP 5 HB3 0.00 0.04 0.03 -0.04 3.23 3.26 3idiC1 TRP 5 HD1 0.00 0.01 -0.01 -0.04 7.22 7.18 3idiC1 TRP 5 HE1 0.00 0.01 -0.02 -0.04 10.20 10.15 3idiC1 TRP 5 HE3 0.00 0.09 -0.10 -0.04 7.59 7.54 3idiC1 TRP 5 HZ2 0.00 -0.00 -0.03 -0.04 7.44 7.37 3idiC1 TRP 5 HZ3 0.00 0.02 -0.04 -0.04 7.13 7.07 3idiC1 TRP 5 HH2 0.00 0.00 -0.03 -0.04 7.19 7.12