============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 7 0.900 18.170 -29.192 -19.979 -99.200 -91.000 HIS 12 0.900 13.849 -24.660 -9.848 -99.200 -91.000 HIS 22 0.900 3.857 -14.324 -16.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2voiB1 SER 78 HA -0.00 -0.04 0.25 -0.75 4.49 3.95 2voiB1 SER 78 HB2 -0.01 0.11 0.08 -0.04 3.95 4.09 2voiB1 SER 78 HB3 -0.01 0.02 0.12 -0.04 3.93 4.02 2voiB1 GLN 79 H 0.00 0.17 0.12 -0.55 8.47 8.22 2voiB1 GLN 79 HA 0.01 0.11 0.40 -0.75 4.36 4.12 2voiB1 GLU 80 H 0.01 0.10 -0.09 -0.55 8.60 8.07 2voiB1 GLU 80 HA 0.03 0.09 0.44 -0.75 4.29 4.11 2voiB1 GLU 80 HB2 0.00 -0.06 0.07 -0.04 2.09 2.06 2voiB1 GLU 80 HB3 0.02 0.07 -0.03 -0.04 1.99 2.00 2voiB1 GLU 80 HG2 0.02 0.03 0.04 -0.04 2.34 2.39 2voiB1 GLU 80 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 2voiB1 GLU 81 H 0.00 0.08 -0.24 -0.55 8.60 7.90 2voiB1 GLU 81 HA -0.02 0.01 0.28 -0.75 4.29 3.81 2voiB1 ILE 82 H 0.02 0.50 -0.22 -0.55 8.25 8.00 2voiB1 ILE 82 HA 0.02 0.04 0.47 -0.75 4.18 3.95 2voiB1 ILE 82 HB 0.01 0.06 0.23 -0.04 1.89 2.15 2voiB1 ILE 82 HG12 0.01 0.30 0.02 -0.04 1.49 1.77 2voiB1 ILE 82 HG13 0.00 -0.04 -0.02 -0.04 1.21 1.11 2voiB1 ILE 82 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.78 2voiB1 ILE 82 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.81 2voiB1 ILE 83 H 0.03 0.68 0.12 -0.55 8.25 8.53 2voiB1 ILE 83 HA 0.02 -0.02 0.31 -0.75 4.18 3.74 2voiB1 ILE 83 HB 0.02 -0.04 0.14 -0.04 1.89 1.97 2voiB1 ILE 83 HG12 0.03 -0.04 0.01 -0.04 1.49 1.44 2voiB1 ILE 83 HG13 0.05 0.13 0.02 -0.04 1.21 1.38 2voiB1 ILE 83 HG23 0.02 0.06 0.09 -0.04 0.93 1.05 2voiB1 ILE 83 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.76 2voiB1 HIS 84 H 0.13 0.68 -0.28 -0.55 8.41 8.39 2voiB1 HIS 84 HA 0.01 0.03 0.64 -0.75 4.63 4.56 2voiB1 HIS 84 HB2 0.01 -0.02 0.02 -0.04 3.26 3.22 2voiB1 HIS 84 HB3 0.01 0.09 0.09 -0.04 3.20 3.34 2voiB1 HIS 84 HD2 0.01 -0.01 -0.02 -0.04 6.97 6.89 2voiB1 HIS 84 HE1 0.01 0.00 -0.05 -0.04 7.75 7.66 2voiB1 ASN 85 H 0.16 0.65 0.04 -0.55 8.53 8.83 2voiB1 ASN 85 HA 0.18 -0.00 0.46 -0.75 4.76 4.65 2voiB1 ASN 85 HB2 0.06 0.15 0.23 -0.04 2.88 3.27 2voiB1 ASN 85 HB3 0.06 -0.07 0.07 -0.04 2.79 2.81 2voiB1 ASN 85 HD21 0.00 -0.10 0.03 -0.04 7.03 6.92 2voiB1 ASN 85 HD22 0.03 0.08 -0.01 -0.04 7.74 7.80 2voiB1 ILE 86 H 0.04 0.50 -0.17 -0.55 8.25 8.08 2voiB1 ILE 86 HA 0.02 0.07 0.61 -0.75 4.18 4.12 2voiB1 ILE 86 HB 0.01 0.01 0.12 -0.04 1.89 2.00 2voiB1 ILE 86 HG12 -0.02 -0.02 0.01 -0.04 1.49 1.41 2voiB1 ILE 86 HG13 0.01 0.20 0.02 -0.04 1.21 1.39 2voiB1 ILE 86 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 2voiB1 ILE 86 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.76 2voiB1 ALA 87 H 0.00 0.44 -0.03 -0.55 8.40 8.27 2voiB1 ALA 87 HA -0.00 -0.01 0.45 -0.75 4.34 4.02 2voiB1 ALA 87 HB3 -0.06 0.05 0.18 -0.04 1.41 1.54 2voiB1 ARG 88 H -0.05 0.54 -0.23 -0.55 8.46 8.16 2voiB1 ARG 88 HA -0.05 0.02 0.45 -0.75 4.34 4.00 2voiB1 HIS 89 H 0.12 0.45 -0.14 -0.55 8.41 8.30 2voiB1 HIS 89 HA 0.00 0.00 0.54 -0.75 4.63 4.41 2voiB1 HIS 89 HB2 0.01 0.05 0.20 -0.04 3.26 3.49 2voiB1 HIS 89 HB3 0.00 0.12 0.26 -0.04 3.20 3.54 2voiB1 HIS 89 HD2 0.00 0.01 -0.23 -0.04 6.97 6.71 2voiB1 HIS 89 HE1 0.00 -0.00 0.01 -0.04 7.75 7.71 2voiB1 LEU 90 H 0.10 0.69 -0.12 -0.55 8.37 8.49 2voiB1 LEU 90 HA 0.05 0.01 0.48 -0.75 4.35 4.13 2voiB1 LEU 90 HB2 0.03 0.13 0.14 -0.04 1.64 1.89 2voiB1 LEU 90 HB3 0.03 -0.04 -0.00 -0.04 1.64 1.58 2voiB1 LEU 90 HG 0.08 0.16 -0.02 -0.04 1.64 1.83 2voiB1 LEU 90 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.84 2voiB1 LEU 90 HD23 0.09 -0.02 -0.01 -0.04 0.89 0.91 2voiB1 ALA 91 H -0.01 0.60 -0.01 -0.55 8.40 8.43 2voiB1 ALA 91 HA -0.01 0.01 0.53 -0.75 4.34 4.11 2voiB1 ALA 91 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 2voiB1 GLN 92 H -0.05 0.63 -0.14 -0.55 8.47 8.36 2voiB1 GLN 92 HA -0.05 -0.00 0.45 -0.75 4.36 4.00 2voiB1 GLN 92 HB2 -0.07 0.26 0.23 -0.04 2.15 2.53 2voiB1 GLN 92 HB3 -0.17 0.03 0.08 -0.04 2.02 1.93 2voiB1 GLN 92 HG2 -0.07 -0.03 0.01 -0.04 2.40 2.27 2voiB1 GLN 92 HG3 -0.05 -0.03 0.06 -0.04 2.39 2.33 2voiB1 GLN 92 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.89 2voiB1 GLN 92 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.61 2voiB1 ILE 93 H -0.17 0.72 -0.01 -0.55 8.25 8.24 2voiB1 ILE 93 HA -0.10 0.01 0.51 -0.75 4.18 3.84 2voiB1 ILE 93 HB -0.32 0.08 0.14 -0.04 1.89 1.76 2voiB1 ILE 93 HG12 -0.01 -0.01 0.01 -0.04 1.49 1.43 2voiB1 ILE 93 HG13 -0.04 -0.05 0.10 -0.04 1.21 1.17 2voiB1 ILE 93 HG23 -0.02 0.01 0.01 -0.04 0.93 0.89 2voiB1 ILE 93 HD13 -0.07 -0.01 0.02 -0.04 0.88 0.79 2voiB1 GLY 94 H -0.03 0.71 -0.07 -0.55 8.43 8.49 2voiB1 GLY 94 HA2 -0.00 -0.01 0.51 -0.51 4.01 4.01 2voiB1 GLY 94 HA3 -0.00 0.07 0.35 -0.51 4.01 3.92 2voiB1 ASP 95 H -0.01 0.66 -0.09 -0.55 8.40 8.42 2voiB1 ASP 95 HA 0.09 0.01 0.43 -0.75 4.63 4.40 2voiB1 ASP 95 HB2 -0.02 0.10 0.16 -0.04 2.71 2.91 2voiB1 ASP 95 HB3 -0.02 -0.05 -0.00 -0.04 2.70 2.59 2voiB1 GLU 96 H -0.01 0.56 -0.13 -0.55 8.60 8.46 2voiB1 GLU 96 HA 0.01 0.02 0.54 -0.75 4.29 4.10 2voiB1 GLU 96 HB2 -0.03 0.10 0.23 -0.04 2.09 2.35 2voiB1 GLU 96 HB3 -0.01 -0.06 -0.02 -0.04 1.99 1.86 2voiB1 GLU 96 HG2 -0.03 -0.06 0.04 -0.04 2.34 2.24 2voiB1 GLU 96 HG3 -0.05 0.11 0.10 -0.04 2.34 2.46 2voiB1 MET 97 H 0.01 0.64 -0.06 -0.55 8.47 8.51 2voiB1 MET 97 HA 0.01 -0.04 0.45 -0.75 4.52 4.19 2voiB1 MET 97 HB2 0.01 0.17 0.29 -0.04 2.15 2.58 2voiB1 MET 97 HB3 0.01 -0.03 -0.01 -0.04 2.03 1.95 2voiB1 MET 97 HG2 0.00 -0.07 0.09 -0.04 2.63 2.61 2voiB1 MET 97 HG3 0.00 0.04 0.05 -0.04 2.56 2.61 2voiB1 MET 97 HE3 0.01 -0.02 0.00 -0.04 2.10 2.05 2voiB1 ASP 98 H 0.05 0.47 -0.23 -0.55 8.40 8.14 2voiB1 ASP 98 HA -0.03 -0.01 0.34 -0.75 4.63 4.19 2voiB1 ASP 98 HB2 0.02 0.05 0.13 -0.04 2.71 2.87 2voiB1 ASP 98 HB3 0.11 0.12 0.09 -0.04 2.70 2.98 2voiB1 HIS 99 H 0.17 0.33 -0.41 -0.55 8.41 7.95 2voiB1 HIS 99 HA -0.01 0.14 0.86 -0.75 4.63 4.87 2voiB1 HIS 99 HB2 -0.01 0.07 0.11 -0.04 3.26 3.39 2voiB1 HIS 99 HB3 -0.01 -0.10 0.13 -0.04 3.20 3.18 2voiB1 HIS 99 HD2 -0.01 -0.04 0.02 -0.04 6.97 6.89 2voiB1 HIS 99 HE1 -0.01 -0.07 -0.02 -0.04 7.75 7.61 2voiB1 ASN 100 H 0.04 0.33 -0.18 -0.55 8.53 8.17 2voiB1 ASN 100 HA 0.03 -0.07 0.34 -0.75 4.76 4.31 2voiB1 ASN 100 HB2 0.02 0.06 0.15 -0.04 2.88 3.07 2voiB1 ASN 100 HB3 0.01 0.10 0.10 -0.04 2.79 2.96 2voiB1 ASN 100 HD21 0.01 -0.04 0.04 -0.04 7.03 7.00 2voiB1 ASN 100 HD22 0.01 0.06 0.06 -0.04 7.74 7.83 2voiB1 ILE 101 H 0.01 0.02 0.09 -0.55 8.25 7.82 2voiB1 ILE 101 HA 0.00 0.22 0.60 -0.75 4.18 4.26 2voiB1 ILE 101 HB 0.01 0.15 -0.08 -0.04 1.89 1.93 2voiB1 ILE 101 HG12 0.01 -0.04 0.06 -0.04 1.49 1.47 2voiB1 ILE 101 HG13 0.00 0.02 0.06 -0.04 1.21 1.25 2voiB1 ILE 101 HG23 0.01 -0.00 0.03 -0.04 0.93 0.93 2voiB1 ILE 101 HD13 0.01 -0.01 0.02 -0.04 0.88 0.86