============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dpuB1 ARG 73 HA 0.00 -0.03 0.15 -0.75 4.34 3.71 1dpuB1 ARG 73 HB2 0.00 0.11 -0.09 -0.04 1.90 1.88 1dpuB1 ARG 73 HB3 0.00 -0.24 0.10 -0.04 1.80 1.62 1dpuB1 ARG 73 HG2 0.00 -0.00 0.04 -0.04 1.67 1.66 1dpuB1 ARG 73 HG3 0.00 0.05 0.01 -0.04 1.67 1.69 1dpuB1 ARG 73 HD2 0.00 0.05 -0.01 -0.04 3.22 3.22 1dpuB1 ARG 73 HD3 0.00 -0.06 0.02 -0.04 3.22 3.14 1dpuB1 ILE 74 H 0.00 0.08 0.11 -0.55 8.25 7.89 1dpuB1 ILE 74 HA 0.00 0.15 0.72 -0.75 4.18 4.30 1dpuB1 ILE 74 HB 0.00 -0.03 0.13 -0.04 1.89 1.95 1dpuB1 ILE 74 HG12 0.00 0.05 0.01 -0.04 1.49 1.51 1dpuB1 ILE 74 HG13 0.00 -0.01 0.01 -0.04 1.21 1.16 1dpuB1 ILE 74 HG23 0.00 -0.00 -0.02 -0.04 0.93 0.86 1dpuB1 ILE 74 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 1dpuB1 GLN 75 H 0.00 0.04 0.05 -0.55 8.47 8.01 1dpuB1 GLN 75 HA 0.00 0.02 0.39 -0.75 4.36 4.01 1dpuB1 GLN 75 HB2 0.00 0.01 0.12 -0.04 2.15 2.24 1dpuB1 GLN 75 HB3 0.00 0.03 0.09 -0.04 2.02 2.09 1dpuB1 GLN 75 HG2 0.00 0.02 -0.20 -0.04 2.40 2.18 1dpuB1 GLN 75 HG3 0.00 0.01 -0.01 -0.04 2.39 2.36 1dpuB1 GLN 75 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 1dpuB1 GLN 75 HE22 0.00 0.05 -0.04 -0.04 7.69 7.66 1dpuB1 ARG 76 H 0.00 0.15 0.28 -0.55 8.46 8.34 1dpuB1 ARG 76 HA 0.00 0.02 0.35 -0.75 4.34 3.96 1dpuB1 ARG 76 HB2 0.00 0.17 -0.07 -0.04 1.90 1.95 1dpuB1 ARG 76 HB3 0.00 -0.05 0.16 -0.04 1.80 1.88 1dpuB1 ARG 76 HG2 0.00 0.02 0.05 -0.04 1.67 1.69 1dpuB1 ARG 76 HG3 0.00 -0.07 -0.14 -0.04 1.67 1.42 1dpuB1 ARG 76 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 1dpuB1 ARG 76 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 1dpuB1 ASN 77 H 0.00 0.62 -0.43 -0.55 8.53 8.17 1dpuB1 ASN 77 HA 0.00 0.21 0.03 -0.75 4.76 4.25 1dpuB1 ASN 77 HB2 0.00 0.04 0.07 -0.04 2.88 2.94 1dpuB1 ASN 77 HB3 0.00 0.12 0.21 -0.04 2.79 3.09 1dpuB1 ASN 77 HD21 0.00 0.05 0.09 -0.04 7.03 7.13 1dpuB1 ASN 77 HD22 0.00 -0.03 0.06 -0.04 7.74 7.73 1dpuB1 LYS 78 H 0.00 0.12 0.06 -0.55 8.42 8.05 1dpuB1 LYS 78 HA 0.00 0.09 0.33 -0.75 4.32 3.99 1dpuB1 LYS 78 HB2 0.00 0.01 0.08 -0.04 1.87 1.92 1dpuB1 LYS 78 HB3 0.00 0.03 0.09 -0.04 1.79 1.87 1dpuB1 LYS 78 HG2 0.00 0.01 0.04 -0.04 1.46 1.47 1dpuB1 LYS 78 HG3 0.00 -0.02 0.09 -0.04 1.46 1.49 1dpuB1 LYS 78 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 1dpuB1 LYS 78 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1dpuB1 LYS 78 HE2 0.00 -0.01 0.02 -0.04 2.99 2.95 1dpuB1 LYS 78 HE3 0.00 0.01 0.01 -0.04 2.99 2.96 1dpuB1 ALA 79 H 0.00 0.23 -0.13 -0.55 8.40 7.95 1dpuB1 ALA 79 HA 0.00 0.03 0.50 -0.75 4.34 4.12 1dpuB1 ALA 79 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1dpuB1 ALA 80 H 0.00 0.60 -0.20 -0.55 8.40 8.26 1dpuB1 ALA 80 HA 0.00 -0.01 0.34 -0.75 4.34 3.92 1dpuB1 ALA 80 HB3 0.00 0.03 -0.02 -0.04 1.41 1.37 1dpuB1 ALA 81 H 0.00 0.70 -0.06 -0.55 8.40 8.49 1dpuB1 ALA 81 HA 0.00 0.02 0.38 -0.75 4.34 3.98 1dpuB1 ALA 81 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1dpuB1 LEU 82 H 0.00 0.60 -0.17 -0.55 8.37 8.25 1dpuB1 LEU 82 HA 0.00 -0.03 0.41 -0.75 4.35 3.97 1dpuB1 LEU 82 HB2 0.00 0.03 0.15 -0.04 1.64 1.79 1dpuB1 LEU 82 HB3 0.00 0.05 0.22 -0.04 1.64 1.87 1dpuB1 LEU 82 HG 0.00 -0.05 -0.00 -0.04 1.64 1.55 1dpuB1 LEU 82 HD13 0.00 -0.01 -0.18 -0.04 0.93 0.71 1dpuB1 LEU 82 HD23 0.00 -0.02 0.00 -0.04 0.89 0.83 1dpuB1 LEU 83 H 0.00 0.69 -0.08 -0.55 8.37 8.44 1dpuB1 LEU 83 HA 0.00 -0.02 0.42 -0.75 4.35 3.99 1dpuB1 LEU 83 HB2 0.00 0.13 0.19 -0.04 1.64 1.92 1dpuB1 LEU 83 HB3 0.00 -0.06 0.02 -0.04 1.64 1.56 1dpuB1 LEU 83 HG 0.00 0.06 0.10 -0.04 1.64 1.76 1dpuB1 LEU 83 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.79 1dpuB1 LEU 83 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1dpuB1 ARG 84 H 0.00 0.62 -0.13 -0.55 8.46 8.40 1dpuB1 ARG 84 HA 0.00 -0.02 0.42 -0.75 4.34 3.99 1dpuB1 ARG 84 HB2 0.00 0.09 0.16 -0.04 1.90 2.10 1dpuB1 ARG 84 HB3 0.00 -0.06 -0.01 -0.04 1.80 1.69 1dpuB1 ARG 84 HG2 0.00 -0.06 0.01 -0.04 1.67 1.58 1dpuB1 ARG 84 HG3 0.00 0.10 0.03 -0.04 1.67 1.76 1dpuB1 ARG 84 HD2 0.00 0.00 -0.15 -0.04 3.22 3.03 1dpuB1 ARG 84 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.11 1dpuB1 LEU 85 H 0.00 0.63 -0.13 -0.55 8.37 8.33 1dpuB1 LEU 85 HA 0.00 -0.03 0.39 -0.75 4.35 3.95 1dpuB1 LEU 85 HB2 0.00 0.03 0.06 -0.04 1.64 1.69 1dpuB1 LEU 85 HB3 0.00 0.10 0.11 -0.04 1.64 1.80 1dpuB1 LEU 85 HG 0.00 -0.05 -0.36 -0.04 1.64 1.19 1dpuB1 LEU 85 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.80 1dpuB1 LEU 85 HD23 0.00 -0.02 -0.16 -0.04 0.89 0.67 1dpuB1 ALA 86 H 0.00 0.68 -0.08 -0.55 8.40 8.46 1dpuB1 ALA 86 HA 0.00 -0.01 0.38 -0.75 4.34 3.95 1dpuB1 ALA 86 HB3 0.00 0.04 0.09 -0.04 1.41 1.51 1dpuB1 ALA 87 H 0.00 0.91 -0.00 -0.55 8.40 8.76 1dpuB1 ALA 87 HA 0.00 -0.03 0.34 -0.75 4.34 3.90 1dpuB1 ALA 87 HB3 0.00 0.02 -0.01 -0.04 1.41 1.37 1dpuB1 ARG 88 H 0.00 0.06 0.02 -0.55 8.46 7.99 1dpuB1 ARG 88 HA 0.00 0.16 0.28 -0.75 4.34 4.03 1dpuB1 ARG 88 HB2 0.00 0.12 -0.25 -0.04 1.90 1.73 1dpuB1 ARG 88 HB3 0.00 -0.04 0.01 -0.04 1.80 1.74 1dpuB1 ARG 88 HG2 0.00 -0.03 0.03 -0.04 1.67 1.63 1dpuB1 ARG 88 HG3 0.00 -0.04 0.07 -0.04 1.67 1.66 1dpuB1 ARG 88 HD2 0.00 -0.06 0.06 -0.04 3.22 3.18 1dpuB1 ARG 88 HD3 0.00 0.16 0.19 -0.04 3.22 3.53