============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 4 0.840 35.406 28.126 -4.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zm6P1 LEU 1 HA -0.01 -0.04 0.21 -0.75 4.35 3.75 1zm6P1 LEU 1 HB2 -0.02 -0.01 0.05 -0.04 1.64 1.62 1zm6P1 LEU 1 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.56 1zm6P1 LEU 1 HG -0.02 -0.01 0.01 -0.04 1.64 1.58 1zm6P1 LEU 1 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.88 1zm6P1 LEU 1 HD23 -0.03 -0.00 -0.13 -0.04 0.89 0.69 1zm6P1 ALA 2 H -0.08 0.19 0.10 -0.55 8.40 8.07 1zm6P1 ALA 2 HA -0.05 0.10 0.51 -0.75 4.34 4.15 1zm6P1 ALA 2 HB3 -0.06 -0.00 -0.07 -0.04 1.41 1.24 1zm6P1 ILE 3 H -0.08 0.00 0.13 -0.55 8.25 7.75 1zm6P1 ILE 3 HA -0.11 -0.11 0.33 -0.75 4.18 3.52 1zm6P1 ILE 3 HB -0.04 -0.01 0.14 -0.04 1.89 1.94 1zm6P1 ILE 3 HG12 0.00 0.02 0.04 -0.04 1.49 1.52 1zm6P1 ILE 3 HG13 0.00 -0.02 0.08 -0.04 1.21 1.24 1zm6P1 ILE 3 HG23 0.04 0.13 -0.22 -0.04 0.93 0.84 1zm6P1 ILE 3 HD13 -0.03 0.03 0.15 -0.04 0.88 0.98 1zm6P1 TYR 4 H 0.24 0.06 0.06 -0.55 8.29 8.09 1zm6P1 TYR 4 HA 0.00 0.15 0.65 -0.75 4.56 4.61 1zm6P1 TYR 4 HB2 0.00 -0.35 0.25 -0.04 3.06 2.93 1zm6P1 TYR 4 HB3 0.00 0.04 0.16 -0.04 2.98 3.14 1zm6P1 TYR 4 HD2 0.00 -0.01 0.07 -0.04 7.15 7.16 1zm6P1 TYR 4 HE2 0.00 0.00 -0.02 -0.04 6.85 6.79 1zm6P1 SER 5 H 0.21 0.07 0.04 -0.55 8.46 8.23 1zm6P1 SER 5 HA 0.06 0.34 0.79 -0.75 4.49 4.94 1zm6P1 SER 5 HB2 0.06 0.04 -0.05 -0.04 3.95 3.96 1zm6P1 SER 5 HB3 0.05 -0.01 0.09 -0.04 3.93 4.02