============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 4 0.840 47.877 12.713 37.997 -99.200 -91.000 TRP 6 1.040 40.328 21.736 34.438 -99.200 -91.000 TRP6 6 1.020 39.572 21.753 36.677 -99.200 -91.000 HIS 8 0.900 47.334 14.742 33.429 -99.200 -91.000 TRP 11 1.040 32.190 12.163 30.931 -99.200 -91.000 TRP6 11 1.020 32.266 10.844 32.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d32D1 ASP 1 HA 0.02 -0.12 0.20 -0.75 4.63 3.97 3d32D1 ASP 1 HB2 0.13 0.07 -0.01 -0.04 2.71 2.87 3d32D1 ASP 1 HB3 0.07 -0.05 0.05 -0.04 2.70 2.73 3d32D1 ALA 2 H -0.09 0.02 0.06 -0.55 8.40 7.85 3d32D1 ALA 2 HA -0.17 0.04 0.52 -0.75 4.34 3.98 3d32D1 ALA 2 HB3 -0.39 -0.00 0.06 -0.04 1.41 1.04 3d32D1 THR 3 H -0.24 0.07 0.14 -0.55 8.28 7.70 3d32D1 THR 3 HA -0.15 0.11 0.60 -0.75 4.39 4.19 3d32D1 THR 3 HB -0.12 -0.04 0.14 -0.04 4.32 4.26 3d32D1 THR 3 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.03 3d32D1 TYR 4 H -0.02 0.24 0.20 -0.55 8.29 8.17 3d32D1 TYR 4 HA -0.23 0.13 0.78 -0.75 4.56 4.49 3d32D1 TYR 4 HB2 -0.06 0.01 0.00 -0.04 3.06 2.97 3d32D1 TYR 4 HB3 -0.12 0.02 0.05 -0.04 2.98 2.89 3d32D1 TYR 4 HD2 -0.72 -0.01 -0.03 -0.04 7.15 6.36 3d32D1 TYR 4 HE2 -0.17 -0.02 -0.05 -0.04 6.85 6.56 3d32D1 THR 5 H 0.86 0.14 0.14 -0.55 8.28 8.87 3d32D1 THR 5 HA 0.23 0.28 0.86 -0.75 4.39 5.01 3d32D1 THR 5 HB 0.18 -0.06 0.17 -0.04 4.32 4.57 3d32D1 THR 5 HG23 0.15 0.04 -0.14 -0.04 1.22 1.23 3d32D1 TRP 6 H 0.37 0.20 0.15 -0.55 7.97 8.14 3d32D1 TRP 6 HA 0.07 0.13 0.34 -0.75 4.62 4.41 3d32D1 TRP 6 HB2 0.04 0.03 0.15 -0.04 3.23 3.41 3d32D1 TRP 6 HB3 0.03 -0.01 0.07 -0.04 3.23 3.29 3d32D1 TRP 6 HD1 0.03 -0.00 -0.16 -0.04 7.22 7.05 3d32D1 TRP 6 HE1 0.03 0.02 -0.03 -0.04 10.20 10.17 3d32D1 TRP 6 HE3 0.04 -0.02 0.01 -0.04 7.59 7.57 3d32D1 TRP 6 HZ2 0.02 0.01 -0.01 -0.04 7.44 7.43 3d32D1 TRP 6 HZ3 0.03 0.02 -0.01 -0.04 7.13 7.12 3d32D1 TRP 6 HH2 0.02 0.02 -0.00 -0.04 7.19 7.18 3d32D1 GLU 7 H 0.18 0.04 -0.25 -0.55 8.60 8.02 3d32D1 GLU 7 HA 0.04 0.11 0.40 -0.75 4.29 4.08 3d32D1 GLU 7 HB2 -0.02 -0.04 0.03 -0.04 2.09 2.02 3d32D1 GLU 7 HB3 -0.05 0.07 0.04 -0.04 1.99 2.01 3d32D1 GLU 7 HG2 0.04 0.04 0.02 -0.04 2.34 2.40 3d32D1 GLU 7 HG3 0.08 0.05 0.03 -0.04 2.34 2.46 3d32D1 HIS 8 H 0.08 0.39 -0.37 -0.55 8.41 7.97 3d32D1 HIS 8 HA -0.03 0.10 0.54 -0.75 4.63 4.49 3d32D1 HIS 8 HB2 -0.03 0.16 0.09 -0.04 3.26 3.44 3d32D1 HIS 8 HB3 -0.13 0.03 0.08 -0.04 3.20 3.15 3d32D1 HIS 8 HD2 0.08 0.04 0.04 -0.04 6.97 7.08 3d32D1 HIS 8 HE1 0.09 0.04 0.01 -0.04 7.75 7.85 3d32D1 LEU 9 H -0.21 0.44 -0.33 -0.55 8.37 7.73 3d32D1 LEU 9 HA -0.18 0.15 0.54 -0.75 4.35 4.10 3d32D1 LEU 9 HB2 -0.78 0.07 0.06 -0.04 1.64 0.95 3d32D1 LEU 9 HB3 -0.42 -0.05 0.11 -0.04 1.64 1.24 3d32D1 LEU 9 HG -0.39 0.05 0.03 -0.04 1.64 1.29 3d32D1 LEU 9 HD13 -0.98 -0.02 -0.02 -0.04 0.93 -0.13 3d32D1 LEU 9 HD23 -0.21 -0.01 -0.19 -0.04 0.89 0.44 3d32D1 ALA 10 H -0.10 0.18 -0.38 -0.55 8.40 7.55 3d32D1 ALA 10 HA -0.00 -0.06 0.22 -0.75 4.34 3.75 3d32D1 ALA 10 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 3d32D1 TRP 11 H 0.24 0.03 0.18 -0.55 7.97 7.87 3d32D1 TRP 11 HA -0.04 0.10 0.57 -0.75 4.62 4.49 3d32D1 TRP 11 HB2 -0.03 -0.03 0.16 -0.04 3.23 3.30 3d32D1 TRP 11 HB3 -0.01 -0.05 0.10 -0.04 3.23 3.22 3d32D1 TRP 11 HD1 -0.01 0.02 -0.13 -0.04 7.22 7.06 3d32D1 TRP 11 HE1 -0.01 -0.05 -0.02 -0.04 10.20 10.08 3d32D1 TRP 11 HE3 -0.04 0.03 0.04 -0.04 7.59 7.57 3d32D1 TRP 11 HZ2 -0.01 -0.03 0.01 -0.04 7.44 7.36 3d32D1 TRP 11 HZ3 -0.03 -0.02 0.01 -0.04 7.13 7.05 3d32D1 TRP 11 HH2 -0.02 -0.03 0.01 -0.04 7.19 7.11 3d32D1 PRO 12 HA -0.15 0.14 0.22 -0.51 4.44 4.15 3d32D1 PRO 12 HB2 -0.25 -0.00 0.07 -0.04 2.28 2.06 3d32D1 PRO 12 HB3 -0.27 0.06 0.05 -0.04 2.02 1.82 3d32D1 PRO 12 HG2 -0.77 -0.00 0.07 -0.04 2.03 1.28 3d32D1 PRO 12 HG3 -0.60 0.03 0.07 -0.04 2.03 1.49 3d32D1 PRO 12 HD2 -2.46 0.04 0.19 -0.04 3.68 1.40 3d32D1 PRO 12 HD3 -0.73 0.23 0.21 -0.04 3.65 3.32