============================================================================= 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 -5.686 -2.284 -0.145 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dngA1 GLN 1 HA 0.04 -0.04 0.16 -0.75 4.36 3.76 1dngA1 GLN 1 HB2 -0.01 0.02 0.01 -0.04 2.15 2.12 1dngA1 GLN 1 HB3 0.01 -0.06 -0.07 -0.04 2.02 1.87 1dngA1 GLN 1 HG2 0.01 -0.02 0.03 -0.04 2.40 2.38 1dngA1 GLN 1 HG3 0.01 0.02 0.04 -0.04 2.39 2.41 1dngA1 GLN 1 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1dngA1 GLN 1 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 1dngA1 ALA 2 H 0.07 0.13 -0.01 -0.55 8.40 8.04 1dngA1 ALA 2 HA 0.43 0.24 0.89 -0.75 4.34 5.14 1dngA1 ALA 2 HB3 0.12 -0.01 0.11 -0.04 1.41 1.59 1dngA1 PRO 3 HA 0.06 0.15 0.57 -0.51 4.44 4.70 1dngA1 PRO 3 HB2 0.03 0.06 0.17 -0.04 2.28 2.49 1dngA1 PRO 3 HB3 0.02 0.06 0.07 -0.04 2.02 2.12 1dngA1 PRO 3 HG2 -0.03 0.04 0.08 -0.04 2.03 2.08 1dngA1 PRO 3 HG3 -0.05 0.10 0.01 -0.04 2.03 2.05 1dngA1 PRO 3 HD2 0.06 0.05 0.08 -0.04 3.68 3.83 1dngA1 PRO 3 HD3 -0.01 0.28 -0.31 -0.04 3.65 3.56 1dngA1 ALA 4 H 0.07 0.41 0.12 -0.55 8.40 8.46 1dngA1 ALA 4 HA 0.03 -0.00 0.31 -0.75 4.34 3.93 1dngA1 ALA 4 HB3 0.04 0.06 0.00 -0.04 1.41 1.47 1dngA1 TYR 5 H 0.25 -0.05 -0.72 -0.55 8.29 7.22 1dngA1 TYR 5 HA 0.00 0.24 0.82 -0.75 4.56 4.86 1dngA1 TYR 5 HB2 0.00 0.06 0.03 -0.04 3.06 3.11 1dngA1 TYR 5 HB3 0.00 0.12 -0.09 -0.04 2.98 2.97 1dngA1 TYR 5 HD2 0.00 -0.12 -0.02 -0.04 7.15 6.97 1dngA1 TYR 5 HE2 0.00 0.07 0.03 -0.04 6.85 6.91 1dngA1 GLU 6 H -0.20 0.01 -0.02 -0.55 8.60 7.85 1dngA1 GLU 6 HA -0.77 0.15 0.42 -0.75 4.29 3.34 1dngA1 GLU 6 HB2 -0.18 0.08 0.03 -0.04 2.09 1.97 1dngA1 GLU 6 HB3 -0.30 0.09 0.10 -0.04 1.99 1.85 1dngA1 GLU 6 HG2 -0.00 -0.02 0.08 -0.04 2.34 2.35 1dngA1 GLU 6 HG3 -0.09 -0.23 0.04 -0.04 2.34 2.02 1dngA1 GLU 7 H -0.11 0.03 -0.37 -0.55 8.60 7.60 1dngA1 GLU 7 HA -0.07 0.12 0.40 -0.75 4.29 3.99 1dngA1 GLU 7 HB2 -0.03 0.07 -0.01 -0.04 2.09 2.09 1dngA1 GLU 7 HB3 -0.03 -0.00 0.03 -0.04 1.99 1.94 1dngA1 GLU 7 HG2 -0.03 -0.21 -0.33 -0.04 2.34 1.72 1dngA1 GLU 7 HG3 -0.02 0.11 -0.18 -0.04 2.34 2.21 1dngA1 ALA 8 H -0.07 0.11 -0.45 -0.55 8.40 7.44 1dngA1 ALA 8 HA -0.03 0.07 0.39 -0.75 4.34 4.02 1dngA1 ALA 8 HB3 -0.00 0.07 0.09 -0.04 1.41 1.53 1dngA1 ALA 9 H -0.16 0.29 -0.45 -0.55 8.40 7.53 1dngA1 ALA 9 HA -0.05 0.04 0.37 -0.75 4.34 3.94 1dngA1 ALA 9 HB3 -0.17 0.06 0.11 -0.04 1.41 1.36 1dngA1 GLU 10 H -0.08 0.30 -0.31 -0.55 8.60 7.96 1dngA1 GLU 10 HA -0.03 0.04 0.43 -0.75 4.29 3.98 1dngA1 GLU 10 HB2 -0.05 0.15 0.16 -0.04 2.09 2.31 1dngA1 GLU 10 HB3 -0.03 0.00 -0.00 -0.04 1.99 1.92 1dngA1 GLU 10 HG2 -0.03 -0.01 0.02 -0.04 2.34 2.28 1dngA1 GLU 10 HG3 -0.05 -0.03 -0.00 -0.04 2.34 2.21 1dngA1 GLU 11 H -0.03 0.27 -0.25 -0.55 8.60 8.04 1dngA1 GLU 11 HA -0.01 0.11 0.36 -0.75 4.29 3.99 1dngA1 GLU 11 HB2 -0.02 0.03 0.11 -0.04 2.09 2.16 1dngA1 GLU 11 HB3 -0.01 0.05 0.06 -0.04 1.99 2.05 1dngA1 GLU 11 HG2 -0.01 -0.05 -0.03 -0.04 2.34 2.21 1dngA1 GLU 11 HG3 -0.01 0.07 -0.01 -0.04 2.34 2.35 1dngA1 LEU 12 H -0.02 0.57 -0.27 -0.55 8.37 8.10 1dngA1 LEU 12 HA -0.00 0.00 0.33 -0.75 4.35 3.93 1dngA1 LEU 12 HB2 -0.01 0.13 0.20 -0.04 1.64 1.91 1dngA1 LEU 12 HB3 -0.00 -0.05 -0.02 -0.04 1.64 1.53 1dngA1 LEU 12 HG -0.00 0.12 0.01 -0.04 1.64 1.72 1dngA1 LEU 12 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.79 1dngA1 LEU 12 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.82 1dngA1 ALA 13 H -0.02 0.40 -0.16 -0.55 8.40 8.08 1dngA1 ALA 13 HA -0.01 0.02 0.45 -0.75 4.34 4.05 1dngA1 ALA 13 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 1dngA1 LYS 14 H -0.01 0.39 -0.44 -0.55 8.42 7.81 1dngA1 LYS 14 HA -0.01 0.06 0.66 -0.75 4.32 4.27 1dngA1 LYS 14 HB2 -0.01 -0.08 0.06 -0.04 1.87 1.80 1dngA1 LYS 14 HB3 -0.01 0.13 0.20 -0.04 1.79 2.07 1dngA1 LYS 14 HG2 -0.01 0.01 0.08 -0.04 1.46 1.50 1dngA1 LYS 14 HG3 -0.01 -0.07 0.04 -0.04 1.46 1.38 1dngA1 LYS 14 HD2 -0.01 0.05 0.15 -0.04 1.69 1.84 1dngA1 LYS 14 HD3 -0.01 -0.05 0.04 -0.04 1.68 1.62 1dngA1 LYS 14 HE2 -0.01 0.06 -0.06 -0.04 2.99 2.94 1dngA1 LYS 14 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1dngA1 SER 15 H -0.01 0.26 -0.57 -0.55 8.46 7.59 1dngA1 SER 15 HA -0.00 0.16 0.71 -0.75 4.49 4.61 1dngA1 SER 15 HB2 -0.00 0.29 -0.01 -0.04 3.95 4.18 1dngA1 SER 15 HB3 -0.00 -0.11 0.06 -0.04 3.93 3.84