============================================================================= 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 0.840 103.366 -18.100 -4.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2v1sM1 LEU 18 HA 0.01 0.01 0.23 -0.75 4.35 3.85 2v1sM1 LEU 18 HB2 0.01 0.04 0.07 -0.04 1.64 1.72 2v1sM1 LEU 18 HB3 0.02 -0.03 0.10 -0.04 1.64 1.70 2v1sM1 LEU 18 HG 0.01 0.05 0.00 -0.04 1.64 1.66 2v1sM1 LEU 18 HD13 0.05 -0.04 -0.23 -0.04 0.93 0.67 2v1sM1 LEU 18 HD23 0.01 -0.00 0.02 -0.04 0.89 0.88 2v1sM1 LEU 19 H 0.02 0.24 0.07 -0.55 8.37 8.15 2v1sM1 LEU 19 HA 0.06 -0.11 0.02 -0.75 4.35 3.57 2v1sM1 LEU 19 HB2 0.02 0.08 0.17 -0.04 1.64 1.88 2v1sM1 LEU 19 HB3 0.03 -0.00 0.22 -0.04 1.64 1.85 2v1sM1 LEU 19 HG 0.06 -0.08 0.05 -0.04 1.64 1.62 2v1sM1 LEU 19 HD13 0.04 0.01 0.04 -0.04 0.93 0.98 2v1sM1 LEU 19 HD23 0.02 0.02 0.04 -0.04 0.89 0.93 2v1sM1 SER 20 H 0.05 0.78 0.39 -0.55 8.46 9.13 2v1sM1 SER 20 HA 0.03 0.11 0.72 -0.75 4.49 4.59 2v1sM1 SER 20 HB2 0.05 -0.01 0.14 -0.04 3.95 4.09 2v1sM1 SER 20 HB3 0.04 -0.02 0.09 -0.04 3.93 4.00 2v1sM1 TYR 21 H 0.16 0.04 -0.13 -0.55 8.29 7.81 2v1sM1 TYR 21 HA 0.00 0.13 0.35 -0.75 4.56 4.28 2v1sM1 TYR 21 HB2 0.00 0.01 0.05 -0.04 3.06 3.07 2v1sM1 TYR 21 HB3 0.00 -0.05 0.02 -0.04 2.98 2.90 2v1sM1 TYR 21 HD2 0.00 -0.01 -0.05 -0.04 7.15 7.05 2v1sM1 TYR 21 HE2 0.00 0.00 -0.03 -0.04 6.85 6.78 2v1sM1 ALA 22 H 0.07 -0.00 -0.28 -0.55 8.40 7.64 2v1sM1 ALA 22 HA -0.13 0.07 0.39 -0.75 4.34 3.91 2v1sM1 ALA 22 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 2v1sM1 GLY 23 H -0.02 0.15 -0.68 -0.55 8.43 7.33 2v1sM1 GLY 23 HA2 -0.04 0.14 0.50 -0.51 4.01 4.10 2v1sM1 GLY 23 HA3 -0.02 0.02 0.12 -0.51 4.01 3.62