============================================================================= 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. TYR 4 0.840 -38.823 49.837 28.352 -99.200 -91.000 TYR 6 0.840 -31.898 51.390 21.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pr9P1 ASP 1 HA -0.06 -0.07 0.16 -0.75 4.63 3.91 2pr9P1 ASP 1 HB2 -0.04 -0.01 0.01 -0.04 2.71 2.64 2pr9P1 ASP 1 HB3 -0.05 0.03 -0.01 -0.04 2.70 2.64 2pr9P1 GLU 2 H -0.09 0.06 -0.01 -0.55 8.60 8.01 2pr9P1 GLU 2 HA -0.32 0.11 0.45 -0.75 4.29 3.77 2pr9P1 GLU 2 HB2 -0.26 -0.04 0.06 -0.04 2.09 1.81 2pr9P1 GLU 2 HB3 -0.82 -0.11 0.12 -0.04 1.99 1.13 2pr9P1 GLU 2 HG2 -0.28 0.07 0.24 -0.04 2.34 2.33 2pr9P1 GLU 2 HG3 -0.18 0.10 -0.43 -0.04 2.34 1.80 2pr9P1 GLU 3 H -0.21 0.03 0.15 -0.55 8.60 8.02 2pr9P1 GLU 3 HA 0.05 0.05 0.44 -0.75 4.29 4.08 2pr9P1 GLU 3 HB2 0.03 0.04 0.08 -0.04 2.09 2.20 2pr9P1 GLU 3 HB3 -0.01 -0.10 -0.15 -0.04 1.99 1.69 2pr9P1 GLU 3 HG2 -0.00 -0.06 -0.13 -0.04 2.34 2.10 2pr9P1 GLU 3 HG3 0.01 0.63 -0.31 -0.04 2.34 2.64 2pr9P1 TYR 4 H 0.09 0.05 -0.39 -0.55 8.29 7.49 2pr9P1 TYR 4 HA -0.05 0.09 0.18 -0.75 4.56 4.02 2pr9P1 TYR 4 HB2 -0.08 -0.16 0.22 -0.04 3.06 3.01 2pr9P1 TYR 4 HB3 -0.16 0.03 0.10 -0.04 2.98 2.91 2pr9P1 TYR 4 HD2 -0.07 0.03 -0.06 -0.04 7.15 7.01 2pr9P1 TYR 4 HE2 -0.03 0.04 -0.05 -0.04 6.85 6.76 2pr9P1 GLY 5 H -0.12 -0.11 0.13 -0.55 8.43 7.78 2pr9P1 GLY 5 HA2 -0.73 0.11 0.31 -0.51 4.01 3.19 2pr9P1 GLY 5 HA3 -0.04 0.03 0.37 -0.51 4.01 3.85 2pr9P1 TYR 6 H 0.22 0.26 0.14 -0.55 8.29 8.37 2pr9P1 TYR 6 HA 0.01 -0.34 0.54 -0.75 4.56 4.02 2pr9P1 TYR 6 HB2 0.01 0.06 0.02 -0.04 3.06 3.12 2pr9P1 TYR 6 HB3 0.01 0.18 -0.01 -0.04 2.98 3.10 2pr9P1 TYR 6 HD2 0.01 0.05 -0.04 -0.04 7.15 7.14 2pr9P1 TYR 6 HE2 0.02 0.04 -0.01 -0.04 6.85 6.85 2pr9P1 GLU 7 H 0.11 0.16 0.16 -0.55 8.60 8.48 2pr9P1 GLU 7 HA 0.05 0.21 0.94 -0.75 4.29 4.74 2pr9P1 GLU 7 HB2 0.02 0.00 0.05 -0.04 2.09 2.12 2pr9P1 GLU 7 HB3 0.02 0.05 0.07 -0.04 1.99 2.09 2pr9P1 GLU 7 HG2 -0.03 -0.00 -0.08 -0.04 2.34 2.19 2pr9P1 GLU 7 HG3 -0.02 0.02 0.00 -0.04 2.34 2.30 2pr9P1 CYS 8 H 0.03 0.11 0.10 -0.55 8.50 8.19 2pr9P1 CYS 8 HA 0.02 0.04 0.47 -0.75 4.58 4.36 2pr9P1 CYS 8 HB2 0.02 0.02 0.11 -0.04 2.97 3.08 2pr9P1 CYS 8 HB3 0.01 -0.01 0.10 -0.04 2.97 3.03 2pr9P1 LEU 9 H 0.01 0.16 0.16 -0.55 8.37 8.15 2pr9P1 LEU 9 HA 0.01 0.17 0.88 -0.75 4.35 4.66 2pr9P1 LEU 9 HB2 0.02 0.04 0.05 -0.04 1.64 1.70 2pr9P1 LEU 9 HB3 0.00 -0.04 0.18 -0.04 1.64 1.74 2pr9P1 LEU 9 HG 0.00 0.13 -0.30 -0.04 1.64 1.43 2pr9P1 LEU 9 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 2pr9P1 LEU 9 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 2pr9P1 ASP 10 H 0.00 0.14 -0.03 -0.55 8.40 7.96 2pr9P1 ASP 10 HA 0.00 0.10 0.14 -0.75 4.63 4.12 2pr9P1 ASP 10 HB2 0.00 0.01 0.07 -0.04 2.71 2.75 2pr9P1 ASP 10 HB3 -0.00 0.03 0.06 -0.04 2.70 2.75