============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 9 0.900 1.165 8.012 -3.360 -99.200 -91.000 HIS 16 0.900 7.813 -0.114 -2.332 -99.200 -91.000 TYR 24 0.840 -4.442 -1.077 -4.252 -99.200 -91.000 PHE 32 1.000 5.499 3.626 8.143 -99.200 -91.000 PHE 39 1.000 -2.438 0.266 11.330 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apoA11 LYS 45 HA 0.00 -0.12 0.19 -0.75 4.32 3.64 1apoA11 LYS 45 HB2 0.00 0.03 0.01 -0.04 1.87 1.87 1apoA11 LYS 45 HB3 0.01 -0.07 -0.16 -0.04 1.79 1.53 1apoA11 LYS 45 HG2 0.00 -0.02 0.00 -0.04 1.46 1.40 1apoA11 LYS 45 HG3 0.00 0.02 0.02 -0.04 1.46 1.47 1apoA11 LYS 45 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 1apoA11 LYS 45 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1apoA11 LYS 45 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 1apoA11 LYS 45 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.89 1apoA11 ASP 46 H 0.00 0.03 0.06 -0.55 8.40 7.94 1apoA11 ASP 46 HA 0.01 0.26 0.73 -0.75 4.63 4.88 1apoA11 ASP 46 HB2 0.00 -0.15 0.13 -0.04 2.71 2.66 1apoA11 ASP 46 HB3 0.00 0.03 -0.03 -0.04 2.70 2.66 1apoA11 GLY 47 H 0.01 0.12 0.02 -0.55 8.43 8.03 1apoA11 GLY 47 HA2 0.02 0.09 0.37 -0.51 4.01 3.98 1apoA11 GLY 47 HA3 0.02 0.13 0.41 -0.51 4.01 4.05 1apoA11 ASP 48 H 0.02 0.26 0.06 -0.55 8.40 8.20 1apoA11 ASP 48 HA 0.00 0.17 0.76 -0.75 4.63 4.81 1apoA11 ASP 48 HB2 0.01 0.07 0.11 -0.04 2.71 2.86 1apoA11 ASP 48 HB3 0.00 0.04 0.19 -0.04 2.70 2.89 1apoA11 GLN 49 H 0.04 0.12 -0.52 -0.55 8.47 7.56 1apoA11 GLN 49 HA 0.08 0.21 0.29 -0.75 4.36 4.18 1apoA11 GLN 49 HB2 0.13 0.01 -0.03 -0.04 2.15 2.22 1apoA11 GLN 49 HB3 0.35 -0.02 0.06 -0.04 2.02 2.37 1apoA11 GLN 49 HG2 0.07 -0.12 -0.04 -0.04 2.40 2.26 1apoA11 GLN 49 HG3 0.09 0.18 -0.12 -0.04 2.39 2.50 1apoA11 GLN 49 HE21 0.05 -0.26 -0.27 -0.04 6.97 6.44 1apoA11 GLN 49 HE22 0.05 0.09 -0.16 -0.04 7.69 7.62 1apoA11 CYS 50 H -0.01 0.03 -0.29 -0.55 8.50 7.68 1apoA11 CYS 50 HA -0.15 0.27 0.96 -0.75 4.58 4.91 1apoA11 CYS 50 HB2 -0.00 -0.03 -0.22 -0.04 2.97 2.68 1apoA11 CYS 50 HB3 -0.02 0.03 -0.10 -0.04 2.97 2.84 1apoA11 GLU 51 H -0.03 -0.08 -0.21 -0.55 8.60 7.74 1apoA11 GLU 51 HA -0.04 0.18 0.62 -0.75 4.29 4.30 1apoA11 GLU 51 HB2 -0.02 0.04 0.15 -0.04 2.09 2.22 1apoA11 GLU 51 HB3 -0.02 -0.02 0.11 -0.04 1.99 2.03 1apoA11 GLU 51 HG2 -0.02 0.05 -0.11 -0.04 2.34 2.21 1apoA11 GLU 51 HG3 -0.03 0.02 0.10 -0.04 2.34 2.39 1apoA11 GLY 52 H -0.04 0.08 -0.39 -0.55 8.43 7.53 1apoA11 GLY 52 HA2 -0.01 0.15 0.36 -0.51 4.01 4.00 1apoA11 GLY 52 HA3 -0.02 0.02 0.21 -0.51 4.01 3.70 1apoA11 HIS 53 H -0.03 0.12 -0.92 -0.55 8.41 7.04 1apoA11 HIS 53 HA -0.12 0.02 0.29 -0.75 4.63 4.07 1apoA11 HIS 53 HB2 -0.07 -0.01 -0.05 -0.04 3.26 3.09 1apoA11 HIS 53 HB3 -0.07 0.16 -0.06 -0.04 3.20 3.19 1apoA11 HIS 53 HD2 -0.09 -0.02 -0.02 -0.04 6.97 6.79 1apoA11 HIS 53 HE1 -0.05 -0.07 0.00 -0.04 7.75 7.59 1apoA11 PRO 54 HA -0.15 0.19 0.35 -0.51 4.44 4.32 1apoA11 PRO 54 HB2 -0.37 -0.01 -0.18 -0.04 2.28 1.68 1apoA11 PRO 54 HB3 -0.24 0.02 -0.06 -0.04 2.02 1.69 1apoA11 PRO 54 HG2 -0.98 -0.03 0.07 -0.04 2.03 1.05 1apoA11 PRO 54 HG3 -0.60 0.20 0.06 -0.04 2.03 1.64 1apoA11 PRO 54 HD2 -0.18 0.09 0.22 -0.04 3.68 3.77 1apoA11 PRO 54 HD3 -0.16 -0.05 -0.07 -0.04 3.65 3.33 1apoA11 CYS 55 H -0.17 0.07 0.07 -0.55 8.50 7.92 1apoA11 CYS 55 HA -0.07 0.04 0.55 -0.75 4.58 4.35 1apoA11 CYS 55 HB2 -0.03 0.14 -0.04 -0.04 2.97 3.00 1apoA11 CYS 55 HB3 -0.02 0.15 -0.05 -0.04 2.97 3.00 1apoA11 LEU 56 H -0.08 0.50 0.22 -0.55 8.37 8.47 1apoA11 LEU 56 HA -0.18 0.19 0.73 -0.75 4.35 4.34 1apoA11 LEU 56 HB2 -0.07 0.05 -0.17 -0.04 1.64 1.41 1apoA11 LEU 56 HB3 -0.08 -0.07 -0.01 -0.04 1.64 1.44 1apoA11 LEU 56 HG -0.10 0.05 -0.12 -0.04 1.64 1.43 1apoA11 LEU 56 HD13 -0.03 -0.04 -0.02 -0.04 0.93 0.80 1apoA11 LEU 56 HD23 -0.11 0.02 -0.02 -0.04 0.89 0.74 1apoA11 ASN 57 H -0.13 0.12 0.12 -0.55 8.53 8.10 1apoA11 ASN 57 HA -0.28 0.00 0.31 -0.75 4.76 4.04 1apoA11 ASN 57 HB2 -0.43 0.33 0.04 -0.04 2.88 2.77 1apoA11 ASN 57 HB3 -1.52 -0.04 0.17 -0.04 2.79 1.36 1apoA11 ASN 57 HD21 -0.06 0.01 -0.38 -0.04 7.03 6.56 1apoA11 ASN 57 HD22 0.02 -0.08 0.03 -0.04 7.74 7.67 1apoA11 GLN 58 H -0.06 0.08 -0.18 -0.55 8.47 7.77 1apoA11 GLN 58 HA 0.02 0.03 0.17 -0.75 4.36 3.82 1apoA11 GLN 58 HB2 -0.08 0.18 -0.19 -0.04 2.15 2.02 1apoA11 GLN 58 HB3 0.02 -0.03 0.12 -0.04 2.02 2.09 1apoA11 GLN 58 HG2 -0.02 0.02 -0.02 -0.04 2.40 2.34 1apoA11 GLN 58 HG3 -0.07 -0.09 -0.20 -0.04 2.39 1.99 1apoA11 GLN 58 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.92 1apoA11 GLN 58 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 1apoA11 GLY 59 H -0.05 0.13 -0.95 -0.55 8.43 7.01 1apoA11 GLY 59 HA2 0.06 0.09 0.53 -0.51 4.01 4.18 1apoA11 GLY 59 HA3 0.02 -0.04 0.11 -0.51 4.01 3.59 1apoA11 HIS 60 H 0.15 0.47 0.29 -0.55 8.41 8.78 1apoA11 HIS 60 HA 0.00 0.07 0.44 -0.75 4.63 4.39 1apoA11 HIS 60 HB2 0.02 0.03 0.23 -0.04 3.26 3.50 1apoA11 HIS 60 HB3 0.02 -0.03 0.02 -0.04 3.20 3.16 1apoA11 HIS 60 HD2 0.00 0.14 0.12 -0.04 6.97 7.19 1apoA11 HIS 60 HE1 0.01 -0.04 0.00 -0.04 7.75 7.67 1apoA11 CYS 61 H 0.05 0.24 0.22 -0.55 8.50 8.46 1apoA11 CYS 61 HA 0.14 0.29 0.75 -0.75 4.58 5.00 1apoA11 CYS 61 HB2 0.02 -0.02 -0.01 -0.04 2.97 2.92 1apoA11 CYS 61 HB3 -0.10 -0.04 0.07 -0.04 2.97 2.86 1apoA11 LYS 62 H 0.12 0.51 0.34 -0.55 8.42 8.85 1apoA11 LYS 62 HA 0.07 0.15 0.86 -0.75 4.32 4.65 1apoA11 LYS 62 HB2 0.06 0.05 0.07 -0.04 1.87 2.01 1apoA11 LYS 62 HB3 0.06 -0.02 0.04 -0.04 1.79 1.83 1apoA11 LYS 62 HG2 0.04 0.13 0.00 -0.04 1.46 1.59 1apoA11 LYS 62 HG3 0.05 -0.02 0.09 -0.04 1.46 1.53 1apoA11 LYS 62 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.67 1apoA11 LYS 62 HD3 0.03 0.00 -0.03 -0.04 1.68 1.64 1apoA11 LYS 62 HE2 0.02 0.05 0.01 -0.04 2.99 3.04 1apoA11 LYS 62 HE3 0.03 -0.02 0.02 -0.04 2.99 2.97 1apoA11 ASP 63 H 0.05 0.13 0.12 -0.55 8.40 8.15 1apoA11 ASP 63 HA 0.11 0.01 0.31 -0.75 4.63 4.31 1apoA11 ASP 63 HB2 0.04 -0.01 0.02 -0.04 2.71 2.72 1apoA11 ASP 63 HB3 0.04 0.02 0.09 -0.04 2.70 2.81 1apoA11 GLY 64 H 0.07 0.12 0.02 -0.55 8.43 8.10 1apoA11 GLY 64 HA2 0.02 0.09 0.62 -0.51 4.01 4.23 1apoA11 GLY 64 HA3 0.00 0.20 0.34 -0.51 4.01 4.03 1apoA11 ILE 65 H 0.00 0.14 0.15 -0.55 8.25 7.99 1apoA11 ILE 65 HA 0.01 0.03 0.27 -0.75 4.18 3.74 1apoA11 ILE 65 HB -0.01 0.03 0.09 -0.04 1.89 1.96 1apoA11 ILE 65 HG12 0.01 0.02 0.04 -0.04 1.49 1.52 1apoA11 ILE 65 HG13 0.00 -0.01 0.14 -0.04 1.21 1.30 1apoA11 ILE 65 HG23 0.00 0.01 -0.01 -0.04 0.93 0.89 1apoA11 ILE 65 HD13 0.00 0.01 0.03 -0.04 0.88 0.88 1apoA11 GLY 66 H 0.01 0.10 0.16 -0.55 8.43 8.15 1apoA11 GLY 66 HA2 -0.00 -0.02 0.43 -0.51 4.01 3.90 1apoA11 GLY 66 HA3 -0.02 0.15 0.59 -0.51 4.01 4.22 1apoA11 ASP 67 H -0.02 0.30 -1.37 -0.55 8.40 6.76 1apoA11 ASP 67 HA -0.08 -0.01 0.72 -0.75 4.63 4.51 1apoA11 ASP 67 HB2 -0.13 0.00 -0.11 -0.04 2.71 2.43 1apoA11 ASP 67 HB3 -0.32 0.09 -0.06 -0.04 2.70 2.36 1apoA11 TYR 68 H -0.32 0.08 0.09 -0.55 8.29 7.60 1apoA11 TYR 68 HA 0.00 -0.02 0.62 -0.75 4.56 4.42 1apoA11 TYR 68 HB2 0.01 0.10 0.05 -0.04 3.06 3.18 1apoA11 TYR 68 HB3 0.01 -0.17 -0.03 -0.04 2.98 2.75 1apoA11 TYR 68 HD2 0.00 -0.06 -0.15 -0.04 7.15 6.90 1apoA11 TYR 68 HE2 -0.01 -0.01 -0.09 -0.04 6.85 6.70 1apoA11 THR 69 H 0.23 0.49 0.25 -0.55 8.28 8.70 1apoA11 THR 69 HA -0.10 0.17 0.69 -0.75 4.39 4.39 1apoA11 THR 69 HB 0.02 0.03 -0.10 -0.04 4.32 4.23 1apoA11 THR 69 HG23 -0.04 0.02 -0.20 -0.04 1.22 0.96 1apoA11 CYS 70 H 0.05 0.17 0.08 -0.55 8.50 8.25 1apoA11 CYS 70 HA 0.16 0.06 0.26 -0.75 4.58 4.30 1apoA11 CYS 70 HB2 0.05 0.01 0.08 -0.04 2.97 3.06 1apoA11 CYS 70 HB3 0.06 -0.00 -0.29 -0.04 2.97 2.69 1apoA11 THR 71 H 0.08 0.25 -0.16 -0.55 8.28 7.91 1apoA11 THR 71 HA 0.03 0.15 0.95 -0.75 4.39 4.77 1apoA11 THR 71 HB 0.03 0.06 0.25 -0.04 4.32 4.62 1apoA11 THR 71 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.06 1apoA11 CYS 72 H 0.04 0.16 0.06 -0.55 8.50 8.21 1apoA11 CYS 72 HA 0.07 0.12 0.62 -0.75 4.58 4.64 1apoA11 CYS 72 HB2 0.12 0.07 0.03 -0.04 2.97 3.14 1apoA11 CYS 72 HB3 0.22 0.01 -0.13 -0.04 2.97 3.03 1apoA11 ALA 73 H 0.13 0.22 0.12 -0.55 8.40 8.32 1apoA11 ALA 73 HA 0.05 0.05 0.36 -0.75 4.34 4.05 1apoA11 ALA 73 HB3 0.17 0.03 0.05 -0.04 1.41 1.61 1apoA11 GLU 74 H 0.07 0.09 0.14 -0.55 8.60 8.34 1apoA11 GLU 74 HA 0.04 0.01 0.41 -0.75 4.29 4.00 1apoA11 GLU 74 HB2 0.02 0.01 0.17 -0.04 2.09 2.25 1apoA11 GLU 74 HB3 0.03 -0.00 0.17 -0.04 1.99 2.15 1apoA11 GLU 74 HG2 -0.02 0.01 -0.24 -0.04 2.34 2.05 1apoA11 GLU 74 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.31 1apoA11 GLY 75 H -0.01 0.12 0.25 -0.55 8.43 8.25 1apoA11 GLY 75 HA2 -0.20 -0.14 0.31 -0.51 4.01 3.47 1apoA11 GLY 75 HA3 -0.35 0.27 0.89 -0.51 4.01 4.32 1apoA11 PHE 76 H 0.09 0.40 0.15 -0.55 8.34 8.42 1apoA11 PHE 76 HA 0.13 0.26 0.61 -0.75 4.62 4.87 1apoA11 PHE 76 HB2 0.05 -0.11 0.02 -0.04 3.15 3.07 1apoA11 PHE 76 HB3 0.08 0.32 -0.06 -0.04 3.06 3.36 1apoA11 PHE 76 HD2 0.06 0.05 -0.29 -0.04 7.28 7.06 1apoA11 PHE 76 HE2 0.04 -0.05 -0.07 -0.04 7.38 7.26 1apoA11 PHE 76 HZ 0.03 -0.06 -0.04 -0.04 7.32 7.21 1apoA11 GLU 77 H 0.58 0.39 -0.00 -0.55 8.60 9.03 1apoA11 GLU 77 HA 0.09 0.17 0.17 -0.75 4.29 3.97 1apoA11 GLU 77 HB2 0.53 -0.28 0.24 -0.04 2.09 2.53 1apoA11 GLU 77 HB3 0.25 0.14 0.21 -0.04 1.99 2.55 1apoA11 GLU 77 HG2 0.32 0.03 -0.37 -0.04 2.34 2.28 1apoA11 GLU 77 HG3 0.82 -0.05 -0.11 -0.04 2.34 2.95 1apoA11 GLY 78 H -0.51 0.21 0.12 -0.55 8.43 7.70 1apoA11 GLY 78 HA2 -1.37 0.13 0.37 -0.51 4.01 2.63 1apoA11 GLY 78 HA3 -1.85 0.05 0.69 -0.51 4.01 2.39 1apoA11 LYS 79 H -0.27 0.18 0.18 -0.55 8.42 7.96 1apoA11 LYS 79 HA -0.10 0.14 0.37 -0.75 4.32 3.98 1apoA11 LYS 79 HB2 -0.06 0.01 0.16 -0.04 1.87 1.94 1apoA11 LYS 79 HB3 -0.06 -0.01 0.10 -0.04 1.79 1.78 1apoA11 LYS 79 HG2 -0.02 0.03 -0.08 -0.04 1.46 1.35 1apoA11 LYS 79 HG3 -0.03 0.02 0.07 -0.04 1.46 1.48 1apoA11 LYS 79 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.65 1apoA11 LYS 79 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1apoA11 LYS 79 HE2 0.01 0.02 -0.03 -0.04 2.99 2.94 1apoA11 LYS 79 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 1apoA11 ASN 80 H -0.14 0.01 -0.14 -0.55 8.53 7.72 1apoA11 ASN 80 HA -0.02 0.25 0.65 -0.75 4.76 4.89 1apoA11 ASN 80 HB2 -0.06 -0.06 0.08 -0.04 2.88 2.79 1apoA11 ASN 80 HB3 -0.06 -0.09 0.18 -0.04 2.79 2.78 1apoA11 ASN 80 HD21 0.00 0.11 -0.09 -0.04 7.03 7.01 1apoA11 ASN 80 HD22 0.00 0.07 -0.28 -0.04 7.74 7.50 1apoA11 CYS 81 H -0.13 0.48 -0.84 -0.55 8.50 7.46 1apoA11 CYS 81 HA -0.01 -0.10 -0.05 -0.75 4.58 3.67 1apoA11 CYS 81 HB2 -0.03 0.42 0.35 -0.04 2.97 3.68 1apoA11 CYS 81 HB3 0.06 -0.08 0.12 -0.04 2.97 3.03 1apoA11 GLU 82 H -0.19 -0.29 -0.31 -0.55 8.60 7.26 1apoA11 GLU 82 HA 0.04 0.07 0.11 -0.75 4.29 3.76 1apoA11 GLU 82 HB2 -0.03 -0.05 0.05 -0.04 2.09 2.02 1apoA11 GLU 82 HB3 -0.14 -0.14 0.16 -0.04 1.99 1.83 1apoA11 GLU 82 HG2 0.14 -0.03 -0.05 -0.04 2.34 2.36 1apoA11 GLU 82 HG3 0.25 0.01 -0.48 -0.04 2.34 2.08 1apoA11 PHE 83 H 0.27 0.36 -0.23 -0.55 8.34 8.19 1apoA11 PHE 83 HA 0.09 0.14 0.01 -0.75 4.62 4.11 1apoA11 PHE 83 HB2 0.03 0.07 -0.29 -0.04 3.15 2.92 1apoA11 PHE 83 HB3 0.04 0.05 -0.12 -0.04 3.06 2.99 1apoA11 PHE 83 HD2 0.05 -0.03 0.01 -0.04 7.28 7.28 1apoA11 PHE 83 HE2 0.02 0.06 -0.00 -0.04 7.38 7.42 1apoA11 PHE 83 HZ 0.02 0.07 0.01 -0.04 7.32 7.38 1apoA11 SER 84 H 0.13 0.11 0.13 -0.55 8.46 8.29 1apoA11 SER 84 HA -0.32 0.40 0.45 -0.75 4.49 4.26 1apoA11 SER 84 HB2 -0.18 0.05 0.11 -0.04 3.95 3.89 1apoA11 SER 84 HB3 0.03 -0.01 0.17 -0.04 3.93 4.08 1apoA11 THR 85 H -0.12 0.26 -0.02 -0.55 8.28 7.85 1apoA11 THR 85 HA -0.14 0.07 0.47 -0.75 4.39 4.04 1apoA11 THR 85 HB -0.04 -0.03 -0.05 -0.04 4.32 4.15 1apoA11 THR 85 HG23 -0.05 0.01 -0.21 -0.04 1.22 0.94 1apoA11 ARG 86 H -0.22 0.08 -0.15 -0.55 8.46 7.63 1apoA11 ARG 86 HA -0.09 0.06 0.11 -0.75 4.34 3.67 1apoA11 ARG 86 HB2 -0.16 -0.03 0.06 -0.04 1.90 1.73 1apoA11 ARG 86 HB3 -0.20 0.06 0.05 -0.04 1.80 1.68 1apoA11 ARG 86 HG2 -0.07 0.01 0.02 -0.04 1.67 1.59 1apoA11 ARG 86 HG3 -0.06 -0.01 0.02 -0.04 1.67 1.57 1apoA11 ARG 86 HD2 -0.09 0.02 0.01 -0.04 3.22 3.13 1apoA11 ARG 86 HD3 -0.04 -0.02 0.00 -0.04 3.22 3.12