============================================================================= 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 5 0.840 0.947 -1.101 7.058 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dn3A1 GLN 1 HA 0.02 -0.03 0.15 -0.75 4.36 3.75 1dn3A1 GLN 1 HB2 0.01 0.04 0.07 -0.04 2.15 2.23 1dn3A1 GLN 1 HB3 0.02 0.01 0.11 -0.04 2.02 2.13 1dn3A1 GLN 1 HG2 0.02 -0.13 0.04 -0.04 2.40 2.29 1dn3A1 GLN 1 HG3 0.01 0.03 0.03 -0.04 2.39 2.43 1dn3A1 GLN 1 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1dn3A1 GLN 1 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 1dn3A1 ALA 2 H 0.04 0.20 0.12 -0.55 8.40 8.22 1dn3A1 ALA 2 HA 0.10 0.11 0.52 -0.75 4.34 4.32 1dn3A1 ALA 2 HB3 0.08 0.02 0.12 -0.04 1.41 1.60 1dn3A1 PRO 3 HA -0.08 0.06 0.36 -0.51 4.44 4.27 1dn3A1 PRO 3 HB2 -0.05 0.05 0.02 -0.04 2.28 2.26 1dn3A1 PRO 3 HB3 -0.02 0.07 0.11 -0.04 2.02 2.13 1dn3A1 PRO 3 HG2 0.00 0.06 -0.05 -0.04 2.03 2.01 1dn3A1 PRO 3 HG3 0.01 0.09 0.05 -0.04 2.03 2.14 1dn3A1 PRO 3 HD2 0.04 -0.00 0.12 -0.04 3.68 3.79 1dn3A1 PRO 3 HD3 0.05 0.16 0.16 -0.04 3.65 3.98 1dn3A1 ALA 4 H 0.04 0.25 -1.05 -0.55 8.40 7.09 1dn3A1 ALA 4 HA -0.02 0.02 0.36 -0.75 4.34 3.94 1dn3A1 ALA 4 HB3 0.03 0.08 0.05 -0.04 1.41 1.54 1dn3A1 TYR 5 H 0.15 0.60 -0.19 -0.55 8.29 8.31 1dn3A1 TYR 5 HA 0.00 0.06 0.44 -0.75 4.56 4.31 1dn3A1 TYR 5 HB2 0.00 -0.01 0.10 -0.04 3.06 3.11 1dn3A1 TYR 5 HB3 0.00 0.18 0.22 -0.04 2.98 3.34 1dn3A1 TYR 5 HD2 0.00 0.15 -0.11 -0.04 7.15 7.15 1dn3A1 TYR 5 HE2 0.00 -0.01 -0.08 -0.04 6.85 6.72 1dn3A1 LYS 6 H -0.82 0.16 -0.18 -0.55 8.42 7.02 1dn3A1 LYS 6 HA -0.51 0.10 0.57 -0.75 4.32 3.72 1dn3A1 LYS 6 HB2 -0.36 0.01 0.05 -0.04 1.87 1.53 1dn3A1 LYS 6 HB3 -1.26 -0.00 0.06 -0.04 1.79 0.54 1dn3A1 LYS 6 HG2 -0.50 -0.14 0.23 -0.04 1.46 1.01 1dn3A1 LYS 6 HG3 -0.26 0.12 0.04 -0.04 1.46 1.31 1dn3A1 LYS 6 HD2 -0.11 -0.03 0.05 -0.04 1.69 1.56 1dn3A1 LYS 6 HD3 -0.15 0.02 -0.01 -0.04 1.68 1.50 1dn3A1 LYS 6 HE2 -0.13 0.02 -0.00 -0.04 2.99 2.84 1dn3A1 LYS 6 HE3 -0.04 -0.05 -0.02 -0.04 2.99 2.84 1dn3A1 LYS 7 H -0.20 0.57 -0.10 -0.55 8.42 8.13 1dn3A1 LYS 7 HA -0.08 0.04 0.43 -0.75 4.32 3.95 1dn3A1 LYS 7 HB2 -0.07 0.14 0.18 -0.04 1.87 2.07 1dn3A1 LYS 7 HB3 -0.04 0.02 -0.01 -0.04 1.79 1.71 1dn3A1 LYS 7 HG2 -0.06 -0.02 0.01 -0.04 1.46 1.35 1dn3A1 LYS 7 HG3 -0.05 -0.03 -0.06 -0.04 1.46 1.28 1dn3A1 LYS 7 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.59 1dn3A1 LYS 7 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 1dn3A1 LYS 7 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.85 1dn3A1 LYS 7 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1dn3A1 ALA 8 H -0.05 0.52 -0.11 -0.55 8.40 8.21 1dn3A1 ALA 8 HA -0.02 0.02 0.38 -0.75 4.34 3.97 1dn3A1 ALA 8 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 1dn3A1 ALA 9 H -0.04 0.31 -0.29 -0.55 8.40 7.84 1dn3A1 ALA 9 HA 0.00 0.02 0.37 -0.75 4.34 3.97 1dn3A1 ALA 9 HB3 -0.01 0.03 0.11 -0.04 1.41 1.51 1dn3A1 LYS 10 H -0.06 0.45 -0.32 -0.55 8.42 7.94 1dn3A1 LYS 10 HA -0.03 0.00 0.40 -0.75 4.32 3.95 1dn3A1 LYS 10 HB2 -0.06 0.18 0.26 -0.04 1.87 2.21 1dn3A1 LYS 10 HB3 -0.03 -0.03 -0.00 -0.04 1.79 1.68 1dn3A1 LYS 10 HG2 -0.03 -0.04 0.04 -0.04 1.46 1.39 1dn3A1 LYS 10 HG3 -0.06 0.00 0.06 -0.04 1.46 1.43 1dn3A1 LYS 10 HD2 -0.08 0.03 -0.08 -0.04 1.69 1.52 1dn3A1 LYS 10 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.56 1dn3A1 LYS 10 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.89 1dn3A1 LYS 10 HE3 -0.05 -0.04 -0.03 -0.04 2.99 2.82 1dn3A1 LYS 11 H -0.03 0.55 -0.11 -0.55 8.42 8.29 1dn3A1 LYS 11 HA -0.01 0.01 0.32 -0.75 4.32 3.88 1dn3A1 LYS 11 HB2 -0.01 0.15 0.19 -0.04 1.87 2.15 1dn3A1 LYS 11 HB3 -0.01 -0.04 -0.03 -0.04 1.79 1.67 1dn3A1 LYS 11 HG2 -0.02 0.01 0.05 -0.04 1.46 1.45 1dn3A1 LYS 11 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.34 1dn3A1 LYS 11 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.64 1dn3A1 LYS 11 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 1dn3A1 LYS 11 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1dn3A1 LYS 11 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1dn3A1 LEU 12 H -0.01 0.43 -0.37 -0.55 8.37 7.87 1dn3A1 LEU 12 HA -0.00 -0.01 0.37 -0.75 4.35 3.95 1dn3A1 LEU 12 HB2 -0.00 0.23 0.18 -0.04 1.64 2.02 1dn3A1 LEU 12 HB3 0.00 -0.06 0.04 -0.04 1.64 1.57 1dn3A1 LEU 12 HG -0.00 0.10 0.05 -0.04 1.64 1.74 1dn3A1 LEU 12 HD13 0.01 -0.04 -0.06 -0.04 0.93 0.79 1dn3A1 LEU 12 HD23 0.00 -0.02 0.00 -0.04 0.89 0.83 1dn3A1 ALA 13 H -0.01 0.39 -0.22 -0.55 8.40 8.02 1dn3A1 ALA 13 HA -0.00 0.02 0.52 -0.75 4.34 4.13 1dn3A1 ALA 13 HB3 -0.01 0.00 0.13 -0.04 1.41 1.49 1dn3A1 GLU 14 H -0.01 0.42 -0.28 -0.55 8.60 8.19 1dn3A1 GLU 14 HA -0.01 0.08 0.62 -0.75 4.29 4.23 1dn3A1 GLU 14 HB2 -0.01 0.01 0.08 -0.04 2.09 2.12 1dn3A1 GLU 14 HB3 -0.01 -0.09 0.16 -0.04 1.99 2.01 1dn3A1 GLU 14 HG2 -0.01 0.08 -0.06 -0.04 2.34 2.31 1dn3A1 GLU 14 HG3 -0.01 -0.11 -0.11 -0.04 2.34 2.07 1dn3A1 SER 15 H -0.00 0.21 -0.79 -0.55 8.46 7.33 1dn3A1 SER 15 HA -0.00 0.05 0.24 -0.75 4.49 4.02 1dn3A1 SER 15 HB2 -0.00 0.17 0.11 -0.04 3.95 4.19 1dn3A1 SER 15 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.94