============================================================================= 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 1.134 8.171 -2.816 -99.200 -91.000 HIS 16 0.900 7.166 0.436 -1.977 -99.200 -91.000 TYR 24 0.840 -4.426 -0.865 -4.549 -99.200 -91.000 PHE 32 1.000 5.631 3.498 7.915 -99.200 -91.000 PHE 39 1.000 -2.287 0.588 11.738 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apoA10 LYS 45 HA 0.00 -0.09 0.20 -0.75 4.32 3.68 1apoA10 LYS 45 HB2 0.00 -0.01 0.10 -0.04 1.87 1.92 1apoA10 LYS 45 HB3 0.00 -0.01 -0.09 -0.04 1.79 1.66 1apoA10 LYS 45 HG2 0.00 -0.00 0.01 -0.04 1.46 1.43 1apoA10 LYS 45 HG3 0.00 0.00 0.03 -0.04 1.46 1.45 1apoA10 LYS 45 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 1apoA10 LYS 45 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 1apoA10 LYS 45 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1apoA10 LYS 45 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 1apoA10 ASP 46 H 0.00 0.10 0.06 -0.55 8.40 8.02 1apoA10 ASP 46 HA 0.00 0.11 0.70 -0.75 4.63 4.69 1apoA10 ASP 46 HB2 0.00 0.03 0.06 -0.04 2.71 2.77 1apoA10 ASP 46 HB3 0.01 -0.03 0.18 -0.04 2.70 2.82 1apoA10 GLY 47 H 0.01 0.23 0.01 -0.55 8.43 8.12 1apoA10 GLY 47 HA2 0.02 -0.02 0.34 -0.51 4.01 3.84 1apoA10 GLY 47 HA3 0.01 0.11 0.43 -0.51 4.01 4.06 1apoA10 ASP 48 H 0.02 0.22 0.01 -0.55 8.40 8.09 1apoA10 ASP 48 HA -0.01 0.20 1.00 -0.75 4.63 5.07 1apoA10 ASP 48 HB2 -0.00 0.07 0.18 -0.04 2.71 2.91 1apoA10 ASP 48 HB3 -0.02 -0.05 0.14 -0.04 2.70 2.72 1apoA10 GLN 49 H 0.02 0.26 -0.19 -0.55 8.47 8.02 1apoA10 GLN 49 HA 0.08 0.24 0.60 -0.75 4.36 4.53 1apoA10 GLN 49 HB2 0.12 0.02 -0.04 -0.04 2.15 2.22 1apoA10 GLN 49 HB3 0.33 -0.02 0.10 -0.04 2.02 2.39 1apoA10 GLN 49 HG2 0.09 0.11 -0.06 -0.04 2.40 2.50 1apoA10 GLN 49 HG3 0.09 -0.04 -0.12 -0.04 2.39 2.29 1apoA10 GLN 49 HE21 0.03 0.05 0.01 -0.04 6.97 7.02 1apoA10 GLN 49 HE22 0.03 0.12 -0.02 -0.04 7.69 7.77 1apoA10 CYS 50 H -0.03 -0.20 -0.14 -0.55 8.50 7.58 1apoA10 CYS 50 HA -0.20 0.28 0.74 -0.75 4.58 4.65 1apoA10 CYS 50 HB2 -0.01 -0.07 -0.08 -0.04 2.97 2.78 1apoA10 CYS 50 HB3 -0.04 0.07 -0.02 -0.04 2.97 2.95 1apoA10 GLU 51 H -0.04 -0.13 0.08 -0.55 8.60 7.96 1apoA10 GLU 51 HA -0.04 0.20 0.59 -0.75 4.29 4.28 1apoA10 GLU 51 HB2 -0.02 0.02 0.14 -0.04 2.09 2.19 1apoA10 GLU 51 HB3 -0.02 -0.03 0.14 -0.04 1.99 2.03 1apoA10 GLU 51 HG2 -0.02 0.02 0.03 -0.04 2.34 2.33 1apoA10 GLU 51 HG3 -0.03 0.03 -0.01 -0.04 2.34 2.28 1apoA10 GLY 52 H -0.06 -0.04 -0.43 -0.55 8.43 7.35 1apoA10 GLY 52 HA2 -0.03 0.16 0.36 -0.51 4.01 4.00 1apoA10 GLY 52 HA3 -0.04 0.03 0.21 -0.51 4.01 3.70 1apoA10 HIS 53 H -0.03 0.13 -1.07 -0.55 8.41 6.90 1apoA10 HIS 53 HA -0.15 0.06 0.22 -0.75 4.63 4.01 1apoA10 HIS 53 HB2 -0.08 -0.01 -0.09 -0.04 3.26 3.03 1apoA10 HIS 53 HB3 -0.08 0.10 -0.15 -0.04 3.20 3.03 1apoA10 HIS 53 HD2 -0.12 -0.01 -0.05 -0.04 6.97 6.75 1apoA10 HIS 53 HE1 -0.06 -0.06 -0.01 -0.04 7.75 7.58 1apoA10 PRO 54 HA -0.14 0.16 0.40 -0.51 4.44 4.34 1apoA10 PRO 54 HB2 -0.37 -0.00 -0.15 -0.04 2.28 1.72 1apoA10 PRO 54 HB3 -0.24 -0.01 -0.07 -0.04 2.02 1.66 1apoA10 PRO 54 HG2 -1.08 0.07 -0.02 -0.04 2.03 0.96 1apoA10 PRO 54 HG3 -0.62 0.01 -0.20 -0.04 2.03 1.17 1apoA10 PRO 54 HD2 -0.25 0.16 0.08 -0.04 3.68 3.62 1apoA10 PRO 54 HD3 -0.19 -0.10 -0.37 -0.04 3.65 2.94 1apoA10 CYS 55 H -0.25 0.11 0.00 -0.55 8.50 7.81 1apoA10 CYS 55 HA -0.10 -0.00 0.49 -0.75 4.58 4.21 1apoA10 CYS 55 HB2 -0.14 0.26 -0.03 -0.04 2.97 3.01 1apoA10 CYS 55 HB3 -0.08 0.06 -0.03 -0.04 2.97 2.87 1apoA10 LEU 56 H -0.12 0.31 0.23 -0.55 8.37 8.24 1apoA10 LEU 56 HA -0.28 0.17 0.70 -0.75 4.35 4.18 1apoA10 LEU 56 HB2 -0.08 0.10 -0.04 -0.04 1.64 1.57 1apoA10 LEU 56 HB3 -0.09 -0.08 0.07 -0.04 1.64 1.50 1apoA10 LEU 56 HG -0.11 0.04 -0.05 -0.04 1.64 1.47 1apoA10 LEU 56 HD13 -0.04 -0.04 0.01 -0.04 0.93 0.82 1apoA10 LEU 56 HD23 -0.13 0.02 -0.02 -0.04 0.89 0.72 1apoA10 ASN 57 H -0.15 0.10 0.13 -0.55 8.53 8.07 1apoA10 ASN 57 HA -0.25 -0.02 0.34 -0.75 4.76 4.07 1apoA10 ASN 57 HB2 -0.31 0.29 -0.13 -0.04 2.88 2.69 1apoA10 ASN 57 HB3 -1.15 -0.04 0.20 -0.04 2.79 1.76 1apoA10 ASN 57 HD21 -0.02 0.04 -0.52 -0.04 7.03 6.48 1apoA10 ASN 57 HD22 0.04 -0.06 0.04 -0.04 7.74 7.72 1apoA10 GLN 58 H -0.12 0.07 -0.25 -0.55 8.47 7.63 1apoA10 GLN 58 HA -0.04 0.02 0.16 -0.75 4.36 3.74 1apoA10 GLN 58 HB2 -0.07 -0.09 -0.19 -0.04 2.15 1.77 1apoA10 GLN 58 HB3 -0.11 0.17 0.00 -0.04 2.02 2.05 1apoA10 GLN 58 HG2 0.04 -0.04 0.02 -0.04 2.40 2.38 1apoA10 GLN 58 HG3 0.02 0.00 0.13 -0.04 2.39 2.50 1apoA10 GLN 58 HE21 -0.16 0.05 -0.10 -0.04 6.97 6.71 1apoA10 GLN 58 HE22 -0.06 -0.02 -0.04 -0.04 7.69 7.53 1apoA10 GLY 59 H -0.18 0.39 -0.79 -0.55 8.43 7.30 1apoA10 GLY 59 HA2 -0.04 -0.01 0.56 -0.51 4.01 4.02 1apoA10 GLY 59 HA3 -0.08 -0.02 0.21 -0.51 4.01 3.60 1apoA10 HIS 60 H 0.07 0.34 0.34 -0.55 8.41 8.61 1apoA10 HIS 60 HA 0.00 0.09 0.29 -0.75 4.63 4.26 1apoA10 HIS 60 HB2 0.02 0.03 0.12 -0.04 3.26 3.39 1apoA10 HIS 60 HB3 0.02 -0.10 0.10 -0.04 3.20 3.17 1apoA10 HIS 60 HD2 0.01 -0.03 0.05 -0.04 6.97 6.96 1apoA10 HIS 60 HE1 0.00 -0.05 0.05 -0.04 7.75 7.70 1apoA10 CYS 61 H 0.05 0.16 0.17 -0.55 8.50 8.33 1apoA10 CYS 61 HA 0.10 0.36 0.89 -0.75 4.58 5.17 1apoA10 CYS 61 HB2 0.13 -0.02 -0.01 -0.04 2.97 3.03 1apoA10 CYS 61 HB3 -0.04 0.07 -0.16 -0.04 2.97 2.81 1apoA10 LYS 62 H 0.11 0.43 0.19 -0.55 8.42 8.59 1apoA10 LYS 62 HA 0.07 0.13 0.89 -0.75 4.32 4.65 1apoA10 LYS 62 HB2 0.06 -0.01 -0.00 -0.04 1.87 1.87 1apoA10 LYS 62 HB3 0.05 0.00 0.08 -0.04 1.79 1.88 1apoA10 LYS 62 HG2 0.03 -0.02 -0.04 -0.04 1.46 1.39 1apoA10 LYS 62 HG3 0.04 0.20 -0.12 -0.04 1.46 1.53 1apoA10 LYS 62 HD2 0.04 -0.02 0.10 -0.04 1.69 1.77 1apoA10 LYS 62 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 1apoA10 LYS 62 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 1apoA10 LYS 62 HE3 0.03 0.03 0.02 -0.04 2.99 3.03 1apoA10 ASP 63 H 0.05 0.11 0.15 -0.55 8.40 8.17 1apoA10 ASP 63 HA 0.11 0.02 0.31 -0.75 4.63 4.32 1apoA10 ASP 63 HB2 0.05 -0.03 0.01 -0.04 2.71 2.70 1apoA10 ASP 63 HB3 0.04 0.01 0.05 -0.04 2.70 2.76 1apoA10 GLY 64 H 0.06 0.17 0.07 -0.55 8.43 8.18 1apoA10 GLY 64 HA2 0.02 0.01 0.46 -0.51 4.01 3.98 1apoA10 GLY 64 HA3 0.01 0.16 0.24 -0.51 4.01 3.91 1apoA10 ILE 65 H 0.00 0.08 0.10 -0.55 8.25 7.88 1apoA10 ILE 65 HA 0.00 -0.04 0.47 -0.75 4.18 3.86 1apoA10 ILE 65 HB -0.00 0.05 0.05 -0.04 1.89 1.94 1apoA10 ILE 65 HG12 0.00 -0.00 0.04 -0.04 1.49 1.49 1apoA10 ILE 65 HG13 0.00 -0.02 0.11 -0.04 1.21 1.26 1apoA10 ILE 65 HG23 -0.00 -0.00 0.00 -0.04 0.93 0.89 1apoA10 ILE 65 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 1apoA10 GLY 66 H -0.00 -0.00 0.17 -0.55 8.43 8.04 1apoA10 GLY 66 HA2 -0.02 -0.09 0.43 -0.51 4.01 3.82 1apoA10 GLY 66 HA3 -0.03 0.08 0.52 -0.51 4.01 4.07 1apoA10 ASP 67 H -0.01 -0.09 0.08 -0.55 8.40 7.82 1apoA10 ASP 67 HA -0.05 -0.13 0.39 -0.75 4.63 4.09 1apoA10 ASP 67 HB2 -0.19 0.37 0.01 -0.04 2.71 2.87 1apoA10 ASP 67 HB3 -0.41 -0.02 0.07 -0.04 2.70 2.31 1apoA10 TYR 68 H -0.37 -0.00 0.12 -0.55 8.29 7.49 1apoA10 TYR 68 HA -0.00 0.10 0.63 -0.75 4.56 4.53 1apoA10 TYR 68 HB2 -0.00 -0.04 0.01 -0.04 3.06 2.98 1apoA10 TYR 68 HB3 -0.00 -0.17 0.05 -0.04 2.98 2.82 1apoA10 TYR 68 HD2 -0.01 -0.05 -0.10 -0.04 7.15 6.95 1apoA10 TYR 68 HE2 -0.02 -0.03 -0.11 -0.04 6.85 6.64 1apoA10 THR 69 H 0.17 0.31 0.22 -0.55 8.28 8.43 1apoA10 THR 69 HA -0.15 0.18 0.78 -0.75 4.39 4.45 1apoA10 THR 69 HB 0.00 0.03 0.02 -0.04 4.32 4.34 1apoA10 THR 69 HG23 -0.05 0.02 -0.17 -0.04 1.22 0.97 1apoA10 CYS 70 H 0.03 0.13 0.15 -0.55 8.50 8.26 1apoA10 CYS 70 HA 0.14 0.28 0.57 -0.75 4.58 4.82 1apoA10 CYS 70 HB2 0.04 -0.02 0.07 -0.04 2.97 3.02 1apoA10 CYS 70 HB3 0.05 0.03 -0.10 -0.04 2.97 2.91 1apoA10 THR 71 H 0.06 0.58 0.07 -0.55 8.28 8.44 1apoA10 THR 71 HA 0.06 0.14 0.83 -0.75 4.39 4.67 1apoA10 THR 71 HB 0.13 -0.09 -0.03 -0.04 4.32 4.28 1apoA10 THR 71 HG23 0.08 0.01 -0.13 -0.04 1.22 1.13 1apoA10 CYS 72 H 0.07 0.12 0.07 -0.55 8.50 8.22 1apoA10 CYS 72 HA 0.11 0.12 0.71 -0.75 4.58 4.76 1apoA10 CYS 72 HB2 0.13 0.04 0.12 -0.04 2.97 3.22 1apoA10 CYS 72 HB3 0.25 0.08 0.00 -0.04 2.97 3.27 1apoA10 ALA 73 H 0.21 0.19 0.16 -0.55 8.40 8.42 1apoA10 ALA 73 HA 0.15 0.04 0.47 -0.75 4.34 4.25 1apoA10 ALA 73 HB3 0.28 0.02 0.07 -0.04 1.41 1.74 1apoA10 GLU 74 H 0.10 0.06 0.14 -0.55 8.60 8.36 1apoA10 GLU 74 HA 0.03 0.03 0.49 -0.75 4.29 4.09 1apoA10 GLU 74 HB2 0.03 0.00 0.16 -0.04 2.09 2.24 1apoA10 GLU 74 HB3 0.03 -0.00 0.12 -0.04 1.99 2.10 1apoA10 GLU 74 HG2 -0.03 0.01 -0.21 -0.04 2.34 2.08 1apoA10 GLU 74 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.34 1apoA10 GLY 75 H -0.06 0.12 0.20 -0.55 8.43 8.14 1apoA10 GLY 75 HA2 -0.27 -0.15 0.15 -0.51 4.01 3.23 1apoA10 GLY 75 HA3 -0.40 0.11 0.69 -0.51 4.01 3.89 1apoA10 PHE 76 H -0.03 0.28 0.05 -0.55 8.34 8.09 1apoA10 PHE 76 HA 0.12 0.01 0.61 -0.75 4.62 4.61 1apoA10 PHE 76 HB2 0.06 -0.23 0.14 -0.04 3.15 3.08 1apoA10 PHE 76 HB3 0.08 0.32 0.19 -0.04 3.06 3.61 1apoA10 PHE 76 HD2 0.06 0.03 -0.20 -0.04 7.28 7.14 1apoA10 PHE 76 HE2 0.04 -0.12 -0.04 -0.04 7.38 7.22 1apoA10 PHE 76 HZ 0.03 -0.13 0.00 -0.04 7.32 7.19 1apoA10 GLU 77 H 0.50 0.39 -0.47 -0.55 8.60 8.47 1apoA10 GLU 77 HA 0.12 0.20 0.32 -0.75 4.29 4.18 1apoA10 GLU 77 HB2 0.53 -0.37 0.18 -0.04 2.09 2.39 1apoA10 GLU 77 HB3 0.24 0.13 0.10 -0.04 1.99 2.42 1apoA10 GLU 77 HG2 0.24 0.30 -0.76 -0.04 2.34 2.08 1apoA10 GLU 77 HG3 0.77 -0.15 -0.33 -0.04 2.34 2.58 1apoA10 GLY 78 H -0.50 0.17 0.04 -0.55 8.43 7.59 1apoA10 GLY 78 HA2 -1.64 0.08 0.31 -0.51 4.01 2.25 1apoA10 GLY 78 HA3 -2.02 -0.05 0.46 -0.51 4.01 1.89 1apoA10 LYS 79 H -0.32 0.16 0.14 -0.55 8.42 7.84 1apoA10 LYS 79 HA -0.12 0.14 0.44 -0.75 4.32 4.02 1apoA10 LYS 79 HB2 -0.08 0.01 0.17 -0.04 1.87 1.93 1apoA10 LYS 79 HB3 -0.08 -0.05 0.17 -0.04 1.79 1.79 1apoA10 LYS 79 HG2 -0.04 0.04 -0.15 -0.04 1.46 1.28 1apoA10 LYS 79 HG3 -0.05 0.02 0.06 -0.04 1.46 1.46 1apoA10 LYS 79 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.64 1apoA10 LYS 79 HD3 -0.03 0.00 -0.00 -0.04 1.68 1.61 1apoA10 LYS 79 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.93 1apoA10 LYS 79 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.93 1apoA10 ASN 80 H -0.13 0.04 -0.08 -0.55 8.53 7.81 1apoA10 ASN 80 HA -0.04 0.21 0.38 -0.75 4.76 4.56 1apoA10 ASN 80 HB2 -0.07 -0.07 0.11 -0.04 2.88 2.82 1apoA10 ASN 80 HB3 -0.08 -0.08 0.24 -0.04 2.79 2.83 1apoA10 ASN 80 HD21 -0.01 0.10 -0.07 -0.04 7.03 7.01 1apoA10 ASN 80 HD22 -0.02 -0.02 -0.29 -0.04 7.74 7.37 1apoA10 CYS 81 H -0.12 0.53 -1.11 -0.55 8.50 7.25 1apoA10 CYS 81 HA 0.01 0.01 0.03 -0.75 4.58 3.88 1apoA10 CYS 81 HB2 -0.04 0.41 0.35 -0.04 2.97 3.64 1apoA10 CYS 81 HB3 0.10 -0.04 0.16 -0.04 2.97 3.14 1apoA10 GLU 82 H -0.15 -0.32 -0.57 -0.55 8.60 7.02 1apoA10 GLU 82 HA 0.03 0.04 0.20 -0.75 4.29 3.81 1apoA10 GLU 82 HB2 -0.04 -0.08 0.06 -0.04 2.09 1.98 1apoA10 GLU 82 HB3 -0.15 -0.19 0.09 -0.04 1.99 1.69 1apoA10 GLU 82 HG2 0.11 -0.04 -0.06 -0.04 2.34 2.30 1apoA10 GLU 82 HG3 0.22 0.02 -0.47 -0.04 2.34 2.07 1apoA10 PHE 83 H 0.04 0.10 -0.45 -0.55 8.34 7.48 1apoA10 PHE 83 HA 0.08 0.21 0.41 -0.75 4.62 4.57 1apoA10 PHE 83 HB2 0.02 -0.05 -0.15 -0.04 3.15 2.93 1apoA10 PHE 83 HB3 0.03 0.03 -0.06 -0.04 3.06 3.02 1apoA10 PHE 83 HD2 0.04 0.02 -0.27 -0.04 7.28 7.03 1apoA10 PHE 83 HE2 0.02 0.09 -0.06 -0.04 7.38 7.38 1apoA10 PHE 83 HZ 0.01 0.09 -0.02 -0.04 7.32 7.36 1apoA10 SER 84 H 0.02 0.02 0.03 -0.55 8.46 7.98 1apoA10 SER 84 HA -0.33 0.56 0.93 -0.75 4.49 4.89 1apoA10 SER 84 HB2 -0.34 0.09 0.15 -0.04 3.95 3.81 1apoA10 SER 84 HB3 -0.10 0.07 0.16 -0.04 3.93 4.01 1apoA10 THR 85 H -0.15 -0.00 -0.02 -0.55 8.28 7.56 1apoA10 THR 85 HA -0.06 0.11 0.37 -0.75 4.39 4.05 1apoA10 THR 85 HB -0.07 0.03 -0.14 -0.04 4.32 4.09 1apoA10 THR 85 HG23 -0.06 0.18 -0.01 -0.04 1.22 1.28 1apoA10 ARG 86 H -0.11 0.15 0.03 -0.55 8.46 7.97 1apoA10 ARG 86 HA -0.08 0.17 0.28 -0.75 4.34 3.96 1apoA10 ARG 86 HB2 -0.07 0.03 0.08 -0.04 1.90 1.91 1apoA10 ARG 86 HB3 -0.08 -0.01 0.10 -0.04 1.80 1.77 1apoA10 ARG 86 HG2 -0.06 0.01 0.05 -0.04 1.67 1.62 1apoA10 ARG 86 HG3 -0.05 0.03 0.05 -0.04 1.67 1.66 1apoA10 ARG 86 HD2 -0.04 -0.00 0.03 -0.04 3.22 3.16 1apoA10 ARG 86 HD3 -0.04 0.02 0.02 -0.04 3.22 3.18