============================================================================= 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 2.151 6.754 -2.843 -99.200 -91.000 HIS 16 0.900 5.917 -2.268 -4.244 -99.200 -91.000 TYR 24 0.840 -4.399 -1.352 -4.279 -99.200 -91.000 PHE 32 1.000 5.583 3.429 8.157 -99.200 -91.000 PHE 39 1.000 -2.543 0.636 11.380 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apoA12 LYS 45 HA 0.01 -0.02 0.18 -0.75 4.32 3.73 1apoA12 LYS 45 HB2 0.00 -0.13 0.13 -0.04 1.87 1.84 1apoA12 LYS 45 HB3 0.00 -0.01 -0.08 -0.04 1.79 1.66 1apoA12 LYS 45 HG2 0.00 0.01 0.02 -0.04 1.46 1.46 1apoA12 LYS 45 HG3 0.00 0.00 0.04 -0.04 1.46 1.46 1apoA12 LYS 45 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1apoA12 LYS 45 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 1apoA12 LYS 45 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1apoA12 LYS 45 HE3 0.00 0.01 0.01 -0.04 2.99 2.96 1apoA12 ASP 46 H 0.01 0.13 0.09 -0.55 8.40 8.08 1apoA12 ASP 46 HA 0.01 0.05 0.60 -0.75 4.63 4.54 1apoA12 ASP 46 HB2 0.01 0.01 0.09 -0.04 2.71 2.77 1apoA12 ASP 46 HB3 0.00 -0.07 0.04 -0.04 2.70 2.63 1apoA12 GLY 47 H 0.01 0.12 0.06 -0.55 8.43 8.07 1apoA12 GLY 47 HA2 0.02 -0.09 0.42 -0.51 4.01 3.84 1apoA12 GLY 47 HA3 0.02 0.23 0.32 -0.51 4.01 4.06 1apoA12 ASP 48 H 0.02 0.13 0.14 -0.55 8.40 8.14 1apoA12 ASP 48 HA 0.03 0.29 0.69 -0.75 4.63 4.89 1apoA12 ASP 48 HB2 0.00 -0.09 0.08 -0.04 2.71 2.66 1apoA12 ASP 48 HB3 0.00 0.08 0.12 -0.04 2.70 2.86 1apoA12 GLN 49 H 0.04 0.08 -0.17 -0.55 8.47 7.88 1apoA12 GLN 49 HA 0.09 0.06 0.26 -0.75 4.36 4.02 1apoA12 GLN 49 HB2 0.16 0.14 -0.67 -0.04 2.15 1.74 1apoA12 GLN 49 HB3 0.45 -0.08 0.04 -0.04 2.02 2.38 1apoA12 GLN 49 HG2 0.08 -0.04 -0.28 -0.04 2.40 2.12 1apoA12 GLN 49 HG3 0.10 0.07 -0.49 -0.04 2.39 2.03 1apoA12 GLN 49 HE21 0.05 -0.05 0.02 -0.04 6.97 6.95 1apoA12 GLN 49 HE22 0.06 -0.04 0.05 -0.04 7.69 7.73 1apoA12 CYS 50 H -0.00 -0.30 -1.66 -0.55 8.50 5.99 1apoA12 CYS 50 HA -0.17 0.19 0.86 -0.75 4.58 4.71 1apoA12 CYS 50 HB2 -0.01 0.18 -0.01 -0.04 2.97 3.09 1apoA12 CYS 50 HB3 -0.03 -0.10 0.00 -0.04 2.97 2.80 1apoA12 GLU 51 H -0.03 -0.07 -0.23 -0.55 8.60 7.73 1apoA12 GLU 51 HA -0.03 0.09 0.48 -0.75 4.29 4.07 1apoA12 GLU 51 HB2 -0.01 -0.08 0.06 -0.04 2.09 2.01 1apoA12 GLU 51 HB3 -0.01 0.05 -0.02 -0.04 1.99 1.96 1apoA12 GLU 51 HG2 -0.02 0.05 -0.07 -0.04 2.34 2.26 1apoA12 GLU 51 HG3 -0.02 0.01 0.04 -0.04 2.34 2.33 1apoA12 GLY 52 H -0.03 0.13 0.15 -0.55 8.43 8.13 1apoA12 GLY 52 HA2 -0.01 -0.01 0.29 -0.51 4.01 3.78 1apoA12 GLY 52 HA3 -0.01 0.19 0.54 -0.51 4.01 4.22 1apoA12 HIS 53 H -0.01 0.14 -0.29 -0.55 8.41 7.70 1apoA12 HIS 53 HA -0.10 0.03 0.29 -0.75 4.63 4.09 1apoA12 HIS 53 HB2 -0.06 -0.07 -0.02 -0.04 3.26 3.07 1apoA12 HIS 53 HB3 -0.06 0.17 0.04 -0.04 3.20 3.31 1apoA12 HIS 53 HD2 -0.05 -0.04 0.00 -0.04 6.97 6.83 1apoA12 HIS 53 HE1 -0.07 0.02 -0.09 -0.04 7.75 7.56 1apoA12 PRO 54 HA -0.11 0.16 0.22 -0.51 4.44 4.20 1apoA12 PRO 54 HB2 -0.31 -0.02 -0.17 -0.04 2.28 1.73 1apoA12 PRO 54 HB3 -0.18 0.03 -0.08 -0.04 2.02 1.74 1apoA12 PRO 54 HG2 -0.64 -0.02 0.02 -0.04 2.03 1.34 1apoA12 PRO 54 HG3 -0.39 0.15 -0.10 -0.04 2.03 1.65 1apoA12 PRO 54 HD2 -0.10 0.06 0.11 -0.04 3.68 3.71 1apoA12 PRO 54 HD3 -0.09 0.15 -0.38 -0.04 3.65 3.28 1apoA12 CYS 55 H -0.19 0.07 -0.07 -0.55 8.50 7.76 1apoA12 CYS 55 HA -0.11 0.08 0.57 -0.75 4.58 4.36 1apoA12 CYS 55 HB2 -0.08 -0.05 -0.24 -0.04 2.97 2.57 1apoA12 CYS 55 HB3 -0.06 0.15 -0.18 -0.04 2.97 2.84 1apoA12 LEU 56 H -0.13 0.48 0.22 -0.55 8.37 8.39 1apoA12 LEU 56 HA -0.28 0.14 0.37 -0.75 4.35 3.82 1apoA12 LEU 56 HB2 -0.08 0.01 -0.14 -0.04 1.64 1.38 1apoA12 LEU 56 HB3 -0.09 -0.07 0.05 -0.04 1.64 1.48 1apoA12 LEU 56 HG -0.11 0.09 -0.06 -0.04 1.64 1.52 1apoA12 LEU 56 HD13 -0.03 -0.04 -0.01 -0.04 0.93 0.81 1apoA12 LEU 56 HD23 -0.11 0.02 -0.04 -0.04 0.89 0.72 1apoA12 ASN 57 H -0.15 0.11 0.13 -0.55 8.53 8.08 1apoA12 ASN 57 HA -0.28 -0.00 0.30 -0.75 4.76 4.03 1apoA12 ASN 57 HB2 -0.42 0.31 -0.03 -0.04 2.88 2.71 1apoA12 ASN 57 HB3 -1.58 -0.05 0.15 -0.04 2.79 1.27 1apoA12 ASN 57 HD21 -0.06 -0.03 -0.49 -0.04 7.03 6.40 1apoA12 ASN 57 HD22 0.04 -0.09 0.06 -0.04 7.74 7.70 1apoA12 GLN 58 H -0.09 0.04 -0.15 -0.55 8.47 7.73 1apoA12 GLN 58 HA 0.11 0.01 0.27 -0.75 4.36 4.00 1apoA12 GLN 58 HB2 -0.12 0.17 -0.26 -0.04 2.15 1.90 1apoA12 GLN 58 HB3 -0.01 -0.00 0.20 -0.04 2.02 2.16 1apoA12 GLN 58 HG2 -0.02 -0.01 -0.03 -0.04 2.40 2.30 1apoA12 GLN 58 HG3 0.02 0.02 0.04 -0.04 2.39 2.42 1apoA12 GLN 58 HE21 -0.10 0.08 -0.16 -0.04 6.97 6.74 1apoA12 GLN 58 HE22 -0.08 -0.01 -0.06 -0.04 7.69 7.49 1apoA12 GLY 59 H -0.11 0.09 -0.89 -0.55 8.43 6.98 1apoA12 GLY 59 HA2 0.00 0.09 0.46 -0.51 4.01 4.05 1apoA12 GLY 59 HA3 -0.02 -0.04 0.19 -0.51 4.01 3.63 1apoA12 HIS 60 H 0.09 0.29 0.18 -0.55 8.41 8.43 1apoA12 HIS 60 HA 0.02 0.20 0.91 -0.75 4.63 5.01 1apoA12 HIS 60 HB2 0.02 0.08 -0.06 -0.04 3.26 3.26 1apoA12 HIS 60 HB3 0.03 -0.05 0.17 -0.04 3.20 3.30 1apoA12 HIS 60 HD2 0.02 0.00 -0.03 -0.04 6.97 6.92 1apoA12 HIS 60 HE1 0.02 -0.05 -0.13 -0.04 7.75 7.55 1apoA12 CYS 61 H 0.09 0.20 0.07 -0.55 8.50 8.31 1apoA12 CYS 61 HA 0.19 0.31 0.95 -0.75 4.58 5.28 1apoA12 CYS 61 HB2 -0.14 0.07 -0.06 -0.04 2.97 2.80 1apoA12 CYS 61 HB3 -0.17 -0.08 -0.02 -0.04 2.97 2.66 1apoA12 LYS 62 H 0.20 0.46 0.25 -0.55 8.42 8.77 1apoA12 LYS 62 HA 0.17 0.15 0.76 -0.75 4.32 4.64 1apoA12 LYS 62 HB2 0.10 0.01 -0.01 -0.04 1.87 1.93 1apoA12 LYS 62 HB3 0.08 -0.03 -0.00 -0.04 1.79 1.80 1apoA12 LYS 62 HG2 0.08 0.19 -0.11 -0.04 1.46 1.57 1apoA12 LYS 62 HG3 0.13 -0.03 0.05 -0.04 1.46 1.56 1apoA12 LYS 62 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 1apoA12 LYS 62 HD3 0.03 -0.01 -0.07 -0.04 1.68 1.59 1apoA12 LYS 62 HE2 0.06 -0.02 0.00 -0.04 2.99 2.99 1apoA12 LYS 62 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.93 1apoA12 ASP 63 H 0.08 0.11 0.18 -0.55 8.40 8.22 1apoA12 ASP 63 HA 0.12 0.08 0.13 -0.75 4.63 4.20 1apoA12 ASP 63 HB2 0.06 0.08 0.06 -0.04 2.71 2.87 1apoA12 ASP 63 HB3 0.05 -0.06 0.09 -0.04 2.70 2.74 1apoA12 GLY 64 H 0.05 0.26 -0.14 -0.55 8.43 8.06 1apoA12 GLY 64 HA2 0.02 0.08 0.60 -0.51 4.01 4.20 1apoA12 GLY 64 HA3 0.02 -0.05 0.33 -0.51 4.01 3.80 1apoA12 ILE 65 H -0.01 0.14 0.14 -0.55 8.25 7.97 1apoA12 ILE 65 HA -0.00 0.11 0.40 -0.75 4.18 3.93 1apoA12 ILE 65 HB -0.04 0.15 0.18 -0.04 1.89 2.14 1apoA12 ILE 65 HG12 -0.01 -0.05 0.10 -0.04 1.49 1.49 1apoA12 ILE 65 HG13 -0.03 0.03 0.07 -0.04 1.21 1.24 1apoA12 ILE 65 HG23 -0.02 0.02 0.15 -0.04 0.93 1.03 1apoA12 ILE 65 HD13 -0.01 0.01 0.03 -0.04 0.88 0.86 1apoA12 GLY 66 H -0.01 0.11 0.15 -0.55 8.43 8.14 1apoA12 GLY 66 HA2 0.01 0.14 0.44 -0.51 4.01 4.09 1apoA12 GLY 66 HA3 -0.00 -0.01 0.33 -0.51 4.01 3.82 1apoA12 ASP 67 H -0.04 -0.09 -0.75 -0.55 8.40 6.97 1apoA12 ASP 67 HA -0.07 0.15 0.69 -0.75 4.63 4.64 1apoA12 ASP 67 HB2 -0.34 0.10 0.01 -0.04 2.71 2.43 1apoA12 ASP 67 HB3 -0.12 -0.01 -0.00 -0.04 2.70 2.53 1apoA12 TYR 68 H -0.56 0.08 0.02 -0.55 8.29 7.28 1apoA12 TYR 68 HA 0.01 0.13 0.54 -0.75 4.56 4.48 1apoA12 TYR 68 HB2 0.03 -0.03 -0.05 -0.04 3.06 2.97 1apoA12 TYR 68 HB3 0.02 -0.01 -0.17 -0.04 2.98 2.77 1apoA12 TYR 68 HD2 0.01 -0.05 -0.17 -0.04 7.15 6.90 1apoA12 TYR 68 HE2 -0.01 -0.03 -0.09 -0.04 6.85 6.68 1apoA12 THR 69 H 0.23 0.34 0.24 -0.55 8.28 8.54 1apoA12 THR 69 HA -0.09 0.14 0.79 -0.75 4.39 4.47 1apoA12 THR 69 HB 0.01 0.06 -0.09 -0.04 4.32 4.26 1apoA12 THR 69 HG23 -0.05 0.02 -0.12 -0.04 1.22 1.03 1apoA12 CYS 70 H 0.06 0.14 0.12 -0.55 8.50 8.27 1apoA12 CYS 70 HA 0.16 0.16 0.42 -0.75 4.58 4.57 1apoA12 CYS 70 HB2 0.07 -0.00 0.07 -0.04 2.97 3.07 1apoA12 CYS 70 HB3 0.06 0.00 -0.18 -0.04 2.97 2.81 1apoA12 THR 71 H 0.07 0.36 0.26 -0.55 8.28 8.41 1apoA12 THR 71 HA 0.01 0.17 0.97 -0.75 4.39 4.79 1apoA12 THR 71 HB -0.06 -0.06 0.24 -0.04 4.32 4.41 1apoA12 THR 71 HG23 -0.04 0.01 -0.09 -0.04 1.22 1.06 1apoA12 CYS 72 H 0.04 0.14 0.03 -0.55 8.50 8.17 1apoA12 CYS 72 HA 0.07 0.10 0.48 -0.75 4.58 4.48 1apoA12 CYS 72 HB2 0.13 0.10 0.07 -0.04 2.97 3.22 1apoA12 CYS 72 HB3 0.23 -0.01 -0.11 -0.04 2.97 3.04 1apoA12 ALA 73 H 0.13 0.20 0.12 -0.55 8.40 8.31 1apoA12 ALA 73 HA 0.11 0.05 0.27 -0.75 4.34 4.01 1apoA12 ALA 73 HB3 0.21 0.03 0.05 -0.04 1.41 1.65 1apoA12 GLU 74 H 0.10 0.09 0.13 -0.55 8.60 8.37 1apoA12 GLU 74 HA 0.05 0.02 0.54 -0.75 4.29 4.14 1apoA12 GLU 74 HB2 0.04 0.01 0.17 -0.04 2.09 2.27 1apoA12 GLU 74 HB3 0.05 -0.00 0.19 -0.04 1.99 2.19 1apoA12 GLU 74 HG2 -0.01 0.01 -0.20 -0.04 2.34 2.10 1apoA12 GLU 74 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 1apoA12 GLY 75 H -0.01 0.11 0.30 -0.55 8.43 8.28 1apoA12 GLY 75 HA2 -0.22 -0.11 0.26 -0.51 4.01 3.43 1apoA12 GLY 75 HA3 -0.37 0.23 0.89 -0.51 4.01 4.25 1apoA12 PHE 76 H 0.07 0.32 0.18 -0.55 8.34 8.36 1apoA12 PHE 76 HA 0.13 0.29 0.69 -0.75 4.62 4.97 1apoA12 PHE 76 HB2 0.05 -0.13 -0.03 -0.04 3.15 2.99 1apoA12 PHE 76 HB3 0.08 0.33 -0.14 -0.04 3.06 3.29 1apoA12 PHE 76 HD2 0.06 0.05 -0.33 -0.04 7.28 7.01 1apoA12 PHE 76 HE2 0.03 -0.04 -0.07 -0.04 7.38 7.26 1apoA12 PHE 76 HZ 0.03 -0.06 -0.03 -0.04 7.32 7.21 1apoA12 GLU 77 H 0.62 0.37 -0.06 -0.55 8.60 8.98 1apoA12 GLU 77 HA 0.10 0.16 0.27 -0.75 4.29 4.07 1apoA12 GLU 77 HB2 0.48 -0.32 0.27 -0.04 2.09 2.48 1apoA12 GLU 77 HB3 0.26 0.15 0.19 -0.04 1.99 2.54 1apoA12 GLU 77 HG2 0.31 0.05 -0.39 -0.04 2.34 2.27 1apoA12 GLU 77 HG3 1.07 -0.06 -0.07 -0.04 2.34 3.24 1apoA12 GLY 78 H -0.60 0.21 0.14 -0.55 8.43 7.63 1apoA12 GLY 78 HA2 -1.48 0.13 0.36 -0.51 4.01 2.51 1apoA12 GLY 78 HA3 -1.97 0.02 0.47 -0.51 4.01 2.02 1apoA12 LYS 79 H -0.30 0.18 0.19 -0.55 8.42 7.94 1apoA12 LYS 79 HA -0.12 0.13 0.43 -0.75 4.32 4.01 1apoA12 LYS 79 HB2 -0.07 0.01 0.17 -0.04 1.87 1.93 1apoA12 LYS 79 HB3 -0.07 -0.01 0.09 -0.04 1.79 1.75 1apoA12 LYS 79 HG2 -0.02 0.04 -0.11 -0.04 1.46 1.33 1apoA12 LYS 79 HG3 -0.03 0.02 0.08 -0.04 1.46 1.48 1apoA12 LYS 79 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 1apoA12 LYS 79 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.62 1apoA12 LYS 79 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1apoA12 LYS 79 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1apoA12 ASN 80 H -0.16 -0.02 -0.18 -0.55 8.53 7.62 1apoA12 ASN 80 HA -0.04 0.28 0.69 -0.75 4.76 4.94 1apoA12 ASN 80 HB2 -0.07 -0.08 0.07 -0.04 2.88 2.76 1apoA12 ASN 80 HB3 -0.08 -0.13 0.21 -0.04 2.79 2.74 1apoA12 ASN 80 HD21 -0.02 0.07 -0.07 -0.04 7.03 6.98 1apoA12 ASN 80 HD22 -0.02 0.07 -0.44 -0.04 7.74 7.31 1apoA12 CYS 81 H -0.13 0.41 -0.69 -0.55 8.50 7.55 1apoA12 CYS 81 HA 0.01 -0.09 0.04 -0.75 4.58 3.79 1apoA12 CYS 81 HB2 -0.04 0.46 0.43 -0.04 2.97 3.77 1apoA12 CYS 81 HB3 0.06 -0.07 0.10 -0.04 2.97 3.02 1apoA12 GLU 82 H -0.15 -0.30 -0.21 -0.55 8.60 7.38 1apoA12 GLU 82 HA 0.05 0.06 0.27 -0.75 4.29 3.92 1apoA12 GLU 82 HB2 -0.02 -0.04 0.09 -0.04 2.09 2.08 1apoA12 GLU 82 HB3 -0.11 -0.16 0.15 -0.04 1.99 1.83 1apoA12 GLU 82 HG2 0.14 -0.03 -0.05 -0.04 2.34 2.37 1apoA12 GLU 82 HG3 0.26 0.00 -0.47 -0.04 2.34 2.09 1apoA12 PHE 83 H 0.38 0.17 -0.40 -0.55 8.34 7.93 1apoA12 PHE 83 HA 0.09 0.15 -0.42 -0.75 4.62 3.68 1apoA12 PHE 83 HB2 0.02 0.08 -0.28 -0.04 3.15 2.94 1apoA12 PHE 83 HB3 0.03 0.06 -0.12 -0.04 3.06 2.99 1apoA12 PHE 83 HD2 0.04 -0.04 0.02 -0.04 7.28 7.27 1apoA12 PHE 83 HE2 0.02 0.08 0.02 -0.04 7.38 7.46 1apoA12 PHE 83 HZ 0.01 0.08 0.03 -0.04 7.32 7.40 1apoA12 SER 84 H 0.14 0.11 0.12 -0.55 8.46 8.28 1apoA12 SER 84 HA -0.38 0.44 0.64 -0.75 4.49 4.43 1apoA12 SER 84 HB2 -0.19 0.05 0.10 -0.04 3.95 3.87 1apoA12 SER 84 HB3 0.08 -0.01 0.17 -0.04 3.93 4.13 1apoA12 THR 85 H -0.18 0.27 -0.00 -0.55 8.28 7.81 1apoA12 THR 85 HA -0.17 -0.02 0.35 -0.75 4.39 3.80 1apoA12 THR 85 HB -0.09 -0.01 -0.06 -0.04 4.32 4.11 1apoA12 THR 85 HG23 -0.05 0.01 -0.09 -0.04 1.22 1.04 1apoA12 ARG 86 H -0.21 0.08 -0.34 -0.55 8.46 7.44 1apoA12 ARG 86 HA -0.09 0.10 0.19 -0.75 4.34 3.79 1apoA12 ARG 86 HB2 -0.12 -0.02 0.02 -0.04 1.90 1.74 1apoA12 ARG 86 HB3 -0.13 0.03 0.04 -0.04 1.80 1.70 1apoA12 ARG 86 HG2 -0.05 0.01 0.03 -0.04 1.67 1.62 1apoA12 ARG 86 HG3 -0.05 -0.01 0.01 -0.04 1.67 1.58 1apoA12 ARG 86 HD2 -0.06 0.00 0.00 -0.04 3.22 3.13 1apoA12 ARG 86 HD3 -0.04 0.01 0.01 -0.04 3.22 3.16