============================================================================= 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 1.245 8.306 -1.701 -99.200 -91.000 HIS 16 0.900 6.678 0.830 -2.529 -99.200 -91.000 TYR 24 0.840 -4.767 -1.409 -4.435 -99.200 -91.000 PHE 32 1.000 5.809 3.248 7.932 -99.200 -91.000 PHE 39 1.000 -2.378 0.115 11.459 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apoA5 LYS 45 HA 0.00 -0.05 0.18 -0.75 4.32 3.70 1apoA5 LYS 45 HB2 0.00 -0.01 0.05 -0.04 1.87 1.87 1apoA5 LYS 45 HB3 0.00 -0.03 0.11 -0.04 1.79 1.84 1apoA5 LYS 45 HG2 0.00 -0.03 -0.26 -0.04 1.46 1.13 1apoA5 LYS 45 HG3 0.00 0.01 -0.07 -0.04 1.46 1.37 1apoA5 LYS 45 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 1apoA5 LYS 45 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.57 1apoA5 LYS 45 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 1apoA5 LYS 45 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 1apoA5 ASP 46 H 0.00 0.21 0.09 -0.55 8.40 8.16 1apoA5 ASP 46 HA 0.01 0.11 0.68 -0.75 4.63 4.68 1apoA5 ASP 46 HB2 0.01 0.09 -0.13 -0.04 2.71 2.63 1apoA5 ASP 46 HB3 0.01 -0.01 0.05 -0.04 2.70 2.70 1apoA5 GLY 47 H 0.01 0.11 0.07 -0.55 8.43 8.08 1apoA5 GLY 47 HA2 0.03 -0.02 0.40 -0.51 4.01 3.90 1apoA5 GLY 47 HA3 0.02 0.14 0.36 -0.51 4.01 4.01 1apoA5 ASP 48 H 0.04 0.17 0.05 -0.55 8.40 8.11 1apoA5 ASP 48 HA 0.01 0.24 0.76 -0.75 4.63 4.88 1apoA5 ASP 48 HB2 0.03 0.00 0.06 -0.04 2.71 2.76 1apoA5 ASP 48 HB3 0.00 -0.01 0.10 -0.04 2.70 2.75 1apoA5 GLN 49 H 0.05 0.21 -0.14 -0.55 8.47 8.05 1apoA5 GLN 49 HA 0.26 0.20 0.47 -0.75 4.36 4.54 1apoA5 GLN 49 HB2 0.16 0.03 -0.13 -0.04 2.15 2.17 1apoA5 GLN 49 HB3 0.39 -0.15 0.04 -0.04 2.02 2.26 1apoA5 GLN 49 HG2 0.09 0.18 -0.25 -0.04 2.40 2.37 1apoA5 GLN 49 HG3 0.10 -0.04 -0.07 -0.04 2.39 2.34 1apoA5 GLN 49 HE21 0.04 -0.02 0.02 -0.04 6.97 6.96 1apoA5 GLN 49 HE22 0.03 0.07 -0.04 -0.04 7.69 7.70 1apoA5 CYS 50 H -0.02 0.06 -0.36 -0.55 8.50 7.64 1apoA5 CYS 50 HA -0.17 0.23 0.85 -0.75 4.58 4.74 1apoA5 CYS 50 HB2 0.00 -0.06 -0.20 -0.04 2.97 2.67 1apoA5 CYS 50 HB3 -0.01 -0.03 0.09 -0.04 2.97 2.98 1apoA5 GLU 51 H -0.15 0.14 -0.26 -0.55 8.60 7.78 1apoA5 GLU 51 HA -0.04 0.09 0.36 -0.75 4.29 3.94 1apoA5 GLU 51 HB2 -0.08 0.07 0.00 -0.04 2.09 2.04 1apoA5 GLU 51 HB3 -0.06 -0.10 -0.21 -0.04 1.99 1.57 1apoA5 GLU 51 HG2 -0.02 -0.14 0.10 -0.04 2.34 2.24 1apoA5 GLU 51 HG3 -0.03 0.04 0.02 -0.04 2.34 2.33 1apoA5 GLY 52 H -0.03 0.11 0.11 -0.55 8.43 8.08 1apoA5 GLY 52 HA2 -0.04 0.14 0.54 -0.51 4.01 4.14 1apoA5 GLY 52 HA3 -0.04 -0.01 0.34 -0.51 4.01 3.79 1apoA5 HIS 53 H 0.00 -0.15 -0.86 -0.55 8.41 6.86 1apoA5 HIS 53 HA -0.12 0.20 0.30 -0.75 4.63 4.25 1apoA5 HIS 53 HB2 -0.07 0.19 -0.25 -0.04 3.26 3.09 1apoA5 HIS 53 HB3 -0.07 -0.10 -0.08 -0.04 3.20 2.91 1apoA5 HIS 53 HD2 -0.13 0.08 0.02 -0.04 6.97 6.90 1apoA5 HIS 53 HE1 -0.07 -0.10 -0.04 -0.04 7.75 7.49 1apoA5 PRO 54 HA -0.14 0.12 0.63 -0.51 4.44 4.54 1apoA5 PRO 54 HB2 -0.34 0.04 -0.11 -0.04 2.28 1.84 1apoA5 PRO 54 HB3 -0.28 -0.02 0.01 -0.04 2.02 1.68 1apoA5 PRO 54 HG2 -0.36 0.10 -0.04 -0.04 2.03 1.69 1apoA5 PRO 54 HG3 -0.35 -0.13 -0.07 -0.04 2.03 1.45 1apoA5 PRO 54 HD2 -0.09 0.26 -0.00 -0.04 3.68 3.80 1apoA5 PRO 54 HD3 -0.09 0.12 -0.25 -0.04 3.65 3.39 1apoA5 CYS 55 H -0.17 0.23 0.01 -0.55 8.50 8.02 1apoA5 CYS 55 HA -0.14 0.07 0.70 -0.75 4.58 4.45 1apoA5 CYS 55 HB2 -0.12 0.16 -0.04 -0.04 2.97 2.93 1apoA5 CYS 55 HB3 -0.09 0.13 -0.16 -0.04 2.97 2.81 1apoA5 LEU 56 H -0.15 0.15 0.21 -0.55 8.37 8.03 1apoA5 LEU 56 HA -0.33 0.07 0.28 -0.75 4.35 3.61 1apoA5 LEU 56 HB2 -0.09 0.11 0.01 -0.04 1.64 1.63 1apoA5 LEU 56 HB3 -0.09 -0.05 0.09 -0.04 1.64 1.54 1apoA5 LEU 56 HG -0.13 0.01 0.04 -0.04 1.64 1.52 1apoA5 LEU 56 HD13 -0.04 -0.03 0.03 -0.04 0.93 0.85 1apoA5 LEU 56 HD23 -0.11 0.01 -0.00 -0.04 0.89 0.75 1apoA5 ASN 57 H -0.11 0.10 0.13 -0.55 8.53 8.10 1apoA5 ASN 57 HA -0.19 -0.00 0.30 -0.75 4.76 4.12 1apoA5 ASN 57 HB2 -1.07 0.00 0.11 -0.04 2.88 1.88 1apoA5 ASN 57 HB3 -0.31 -0.02 0.01 -0.04 2.79 2.43 1apoA5 ASN 57 HD21 -0.05 -0.17 -0.34 -0.04 7.03 6.44 1apoA5 ASN 57 HD22 -0.03 -0.12 -1.21 -0.04 7.74 6.34 1apoA5 GLN 58 H 0.15 0.06 -0.24 -0.55 8.47 7.89 1apoA5 GLN 58 HA 0.02 0.04 0.22 -0.75 4.36 3.89 1apoA5 GLN 58 HB2 -0.10 0.17 -0.29 -0.04 2.15 1.89 1apoA5 GLN 58 HB3 -0.01 -0.03 0.14 -0.04 2.02 2.08 1apoA5 GLN 58 HG2 -0.06 0.02 0.00 -0.04 2.40 2.33 1apoA5 GLN 58 HG3 -0.06 -0.09 -0.18 -0.04 2.39 2.02 1apoA5 GLN 58 HE21 -0.04 -0.02 -0.07 -0.04 6.97 6.80 1apoA5 GLN 58 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 1apoA5 GLY 59 H -0.12 0.49 -0.83 -0.55 8.43 7.42 1apoA5 GLY 59 HA2 -0.06 -0.04 0.61 -0.51 4.01 4.01 1apoA5 GLY 59 HA3 -0.08 -0.04 0.22 -0.51 4.01 3.60 1apoA5 HIS 60 H -0.01 0.31 0.34 -0.55 8.41 8.50 1apoA5 HIS 60 HA 0.01 0.15 0.58 -0.75 4.63 4.61 1apoA5 HIS 60 HB2 0.03 0.02 0.15 -0.04 3.26 3.42 1apoA5 HIS 60 HB3 0.02 -0.09 0.08 -0.04 3.20 3.17 1apoA5 HIS 60 HD2 0.01 0.13 0.15 -0.04 6.97 7.21 1apoA5 HIS 60 HE1 -0.01 -0.05 0.02 -0.04 7.75 7.66 1apoA5 CYS 61 H 0.06 0.19 0.11 -0.55 8.50 8.31 1apoA5 CYS 61 HA 0.09 0.29 0.89 -0.75 4.58 5.09 1apoA5 CYS 61 HB2 -0.05 0.03 -0.04 -0.04 2.97 2.87 1apoA5 CYS 61 HB3 -0.15 0.03 -0.15 -0.04 2.97 2.66 1apoA5 LYS 62 H 0.12 0.49 0.18 -0.55 8.42 8.65 1apoA5 LYS 62 HA 0.07 0.11 0.76 -0.75 4.32 4.51 1apoA5 LYS 62 HB2 0.07 -0.01 0.05 -0.04 1.87 1.93 1apoA5 LYS 62 HB3 0.06 -0.03 0.14 -0.04 1.79 1.93 1apoA5 LYS 62 HG2 0.04 -0.04 -0.03 -0.04 1.46 1.39 1apoA5 LYS 62 HG3 0.04 0.21 -0.16 -0.04 1.46 1.50 1apoA5 LYS 62 HD2 0.03 0.01 0.02 -0.04 1.69 1.71 1apoA5 LYS 62 HD3 0.05 -0.01 0.09 -0.04 1.68 1.77 1apoA5 LYS 62 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 1apoA5 LYS 62 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.94 1apoA5 ASP 63 H 0.06 0.15 0.20 -0.55 8.40 8.26 1apoA5 ASP 63 HA 0.12 0.01 0.31 -0.75 4.63 4.31 1apoA5 ASP 63 HB2 0.05 0.03 -0.01 -0.04 2.71 2.74 1apoA5 ASP 63 HB3 0.04 0.00 0.05 -0.04 2.70 2.75 1apoA5 GLY 64 H 0.05 0.21 -0.10 -0.55 8.43 8.04 1apoA5 GLY 64 HA2 0.02 0.05 0.35 -0.51 4.01 3.92 1apoA5 GLY 64 HA3 0.02 0.02 0.37 -0.51 4.01 3.91 1apoA5 ILE 65 H -0.00 0.18 0.08 -0.55 8.25 7.96 1apoA5 ILE 65 HA -0.00 0.13 0.58 -0.75 4.18 4.13 1apoA5 ILE 65 HB -0.04 0.21 0.16 -0.04 1.89 2.18 1apoA5 ILE 65 HG12 -0.01 0.01 0.06 -0.04 1.49 1.50 1apoA5 ILE 65 HG13 -0.01 -0.03 0.09 -0.04 1.21 1.21 1apoA5 ILE 65 HG23 -0.02 -0.00 0.15 -0.04 0.93 1.02 1apoA5 ILE 65 HD13 -0.03 0.02 0.04 -0.04 0.88 0.87 1apoA5 GLY 66 H -0.01 0.14 0.16 -0.55 8.43 8.18 1apoA5 GLY 66 HA2 0.01 0.07 0.34 -0.51 4.01 3.93 1apoA5 GLY 66 HA3 -0.00 0.01 0.35 -0.51 4.01 3.86 1apoA5 ASP 67 H -0.04 -0.03 -0.68 -0.55 8.40 7.10 1apoA5 ASP 67 HA -0.05 0.13 0.91 -0.75 4.63 4.87 1apoA5 ASP 67 HB2 -0.33 0.11 -0.10 -0.04 2.71 2.36 1apoA5 ASP 67 HB3 -0.11 -0.02 -0.06 -0.04 2.70 2.46 1apoA5 TYR 68 H -0.36 0.08 0.07 -0.55 8.29 7.53 1apoA5 TYR 68 HA 0.00 0.06 0.15 -0.75 4.56 4.02 1apoA5 TYR 68 HB2 0.00 -0.06 -0.08 -0.04 3.06 2.89 1apoA5 TYR 68 HB3 0.00 -0.05 -0.04 -0.04 2.98 2.85 1apoA5 TYR 68 HD2 -0.01 -0.09 -0.13 -0.04 7.15 6.88 1apoA5 TYR 68 HE2 -0.02 -0.02 -0.07 -0.04 6.85 6.70 1apoA5 THR 69 H 0.20 0.36 0.17 -0.55 8.28 8.46 1apoA5 THR 69 HA -0.12 0.12 0.67 -0.75 4.39 4.31 1apoA5 THR 69 HB 0.02 0.05 -0.06 -0.04 4.32 4.28 1apoA5 THR 69 HG23 -0.06 0.02 -0.10 -0.04 1.22 1.04 1apoA5 CYS 70 H 0.07 0.12 0.11 -0.55 8.50 8.25 1apoA5 CYS 70 HA 0.14 0.24 0.47 -0.75 4.58 4.67 1apoA5 CYS 70 HB2 0.06 -0.05 0.10 -0.04 2.97 3.03 1apoA5 CYS 70 HB3 0.04 0.03 -0.17 -0.04 2.97 2.84 1apoA5 THR 71 H 0.07 0.67 0.14 -0.55 8.28 8.61 1apoA5 THR 71 HA 0.07 0.18 1.02 -0.75 4.39 4.91 1apoA5 THR 71 HB 0.13 -0.07 0.05 -0.04 4.32 4.38 1apoA5 THR 71 HG23 0.08 0.02 -0.10 -0.04 1.22 1.18 1apoA5 CYS 72 H 0.08 0.13 0.09 -0.55 8.50 8.25 1apoA5 CYS 72 HA 0.10 0.11 0.73 -0.75 4.58 4.76 1apoA5 CYS 72 HB2 0.15 0.08 0.11 -0.04 2.97 3.26 1apoA5 CYS 72 HB3 0.24 0.02 -0.11 -0.04 2.97 3.08 1apoA5 ALA 73 H 0.18 0.21 0.11 -0.55 8.40 8.35 1apoA5 ALA 73 HA 0.17 0.03 0.38 -0.75 4.34 4.17 1apoA5 ALA 73 HB3 0.25 0.03 0.06 -0.04 1.41 1.70 1apoA5 GLU 74 H 0.14 0.07 0.12 -0.55 8.60 8.39 1apoA5 GLU 74 HA 0.05 0.02 0.47 -0.75 4.29 4.08 1apoA5 GLU 74 HB2 0.05 -0.01 0.17 -0.04 2.09 2.27 1apoA5 GLU 74 HB3 0.06 0.00 0.15 -0.04 1.99 2.17 1apoA5 GLU 74 HG2 -0.02 0.03 -0.14 -0.04 2.34 2.17 1apoA5 GLU 74 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 1apoA5 GLY 75 H -0.05 0.10 0.24 -0.55 8.43 8.17 1apoA5 GLY 75 HA2 -0.26 -0.04 0.17 -0.51 4.01 3.37 1apoA5 GLY 75 HA3 -0.50 0.17 0.51 -0.51 4.01 3.68 1apoA5 PHE 76 H -0.00 0.29 0.07 -0.55 8.34 8.14 1apoA5 PHE 76 HA 0.13 0.27 0.60 -0.75 4.62 4.87 1apoA5 PHE 76 HB2 0.06 -0.18 -0.04 -0.04 3.15 2.95 1apoA5 PHE 76 HB3 0.08 0.56 0.01 -0.04 3.06 3.66 1apoA5 PHE 76 HD2 0.07 -0.01 -0.37 -0.04 7.28 6.93 1apoA5 PHE 76 HE2 0.04 -0.07 -0.08 -0.04 7.38 7.23 1apoA5 PHE 76 HZ 0.03 -0.09 -0.04 -0.04 7.32 7.18 1apoA5 GLU 77 H 0.55 0.43 -0.05 -0.55 8.60 8.99 1apoA5 GLU 77 HA 0.10 0.16 0.22 -0.75 4.29 4.02 1apoA5 GLU 77 HB2 0.59 -0.31 0.23 -0.04 2.09 2.56 1apoA5 GLU 77 HB3 0.25 0.15 0.20 -0.04 1.99 2.55 1apoA5 GLU 77 HG2 0.33 0.15 -0.35 -0.04 2.34 2.43 1apoA5 GLU 77 HG3 0.56 -0.11 -0.09 -0.04 2.34 2.66 1apoA5 GLY 78 H -0.59 0.20 0.09 -0.55 8.43 7.58 1apoA5 GLY 78 HA2 -1.52 0.10 0.35 -0.51 4.01 2.44 1apoA5 GLY 78 HA3 -1.87 0.03 0.64 -0.51 4.01 2.29 1apoA5 LYS 79 H -0.29 0.18 0.17 -0.55 8.42 7.93 1apoA5 LYS 79 HA -0.12 0.13 0.45 -0.75 4.32 4.03 1apoA5 LYS 79 HB2 -0.07 0.02 0.18 -0.04 1.87 1.96 1apoA5 LYS 79 HB3 -0.08 -0.04 0.16 -0.04 1.79 1.79 1apoA5 LYS 79 HG2 -0.03 0.02 0.02 -0.04 1.46 1.43 1apoA5 LYS 79 HG3 -0.04 0.04 -0.11 -0.04 1.46 1.31 1apoA5 LYS 79 HD2 -0.04 0.02 0.12 -0.04 1.69 1.75 1apoA5 LYS 79 HD3 -0.04 -0.02 0.07 -0.04 1.68 1.66 1apoA5 LYS 79 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 1apoA5 LYS 79 HE3 -0.01 0.02 0.01 -0.04 2.99 2.98 1apoA5 ASN 80 H -0.17 -0.02 -0.22 -0.55 8.53 7.58 1apoA5 ASN 80 HA -0.07 0.28 0.51 -0.75 4.76 4.72 1apoA5 ASN 80 HB2 -0.08 -0.05 0.12 -0.04 2.88 2.82 1apoA5 ASN 80 HB3 -0.10 -0.22 0.28 -0.04 2.79 2.71 1apoA5 ASN 80 HD21 -0.05 0.09 -0.06 -0.04 7.03 6.97 1apoA5 ASN 80 HD22 -0.05 -0.01 -0.54 -0.04 7.74 7.10 1apoA5 CYS 81 H -0.13 0.54 -0.80 -0.55 8.50 7.56 1apoA5 CYS 81 HA -0.03 -0.16 -0.09 -0.75 4.58 3.54 1apoA5 CYS 81 HB2 -0.03 0.33 0.18 -0.04 2.97 3.41 1apoA5 CYS 81 HB3 0.09 -0.07 0.10 -0.04 2.97 3.05 1apoA5 GLU 82 H -0.18 -0.37 -0.43 -0.55 8.60 7.07 1apoA5 GLU 82 HA 0.04 0.04 0.02 -0.75 4.29 3.64 1apoA5 GLU 82 HB2 -0.02 -0.05 0.08 -0.04 2.09 2.06 1apoA5 GLU 82 HB3 -0.11 -0.17 0.18 -0.04 1.99 1.85 1apoA5 GLU 82 HG2 0.15 -0.03 -0.04 -0.04 2.34 2.38 1apoA5 GLU 82 HG3 0.27 -0.01 -0.49 -0.04 2.34 2.07 1apoA5 PHE 83 H 0.28 0.26 -0.36 -0.55 8.34 7.97 1apoA5 PHE 83 HA 0.08 0.16 -0.30 -0.75 4.62 3.81 1apoA5 PHE 83 HB2 0.02 -0.04 -0.15 -0.04 3.15 2.94 1apoA5 PHE 83 HB3 0.03 0.07 -0.05 -0.04 3.06 3.08 1apoA5 PHE 83 HD2 0.04 0.01 0.03 -0.04 7.28 7.32 1apoA5 PHE 83 HE2 0.02 0.07 0.01 -0.04 7.38 7.44 1apoA5 PHE 83 HZ 0.01 0.09 0.01 -0.04 7.32 7.39 1apoA5 SER 84 H 0.11 0.16 0.15 -0.55 8.46 8.33 1apoA5 SER 84 HA -0.22 0.61 0.42 -0.75 4.49 4.56 1apoA5 SER 84 HB2 0.13 0.01 0.19 -0.04 3.95 4.24 1apoA5 SER 84 HB3 -0.01 -0.04 0.24 -0.04 3.93 4.07 1apoA5 THR 85 H -0.05 0.52 -0.31 -0.55 8.28 7.89 1apoA5 THR 85 HA -0.14 -0.06 0.12 -0.75 4.39 3.56 1apoA5 THR 85 HB -0.08 -0.05 0.12 -0.04 4.32 4.27 1apoA5 THR 85 HG23 -0.10 0.01 -0.30 -0.04 1.22 0.79 1apoA5 ARG 86 H -0.14 -0.06 -1.02 -0.55 8.46 6.69 1apoA5 ARG 86 HA -0.09 0.15 0.34 -0.75 4.34 3.98 1apoA5 ARG 86 HB2 -0.06 0.06 -0.08 -0.04 1.90 1.77 1apoA5 ARG 86 HB3 -0.05 -0.06 0.03 -0.04 1.80 1.68 1apoA5 ARG 86 HG2 -0.06 -0.00 0.09 -0.04 1.67 1.66 1apoA5 ARG 86 HG3 -0.08 0.15 -0.47 -0.04 1.67 1.23 1apoA5 ARG 86 HD2 -0.05 -0.02 -0.02 -0.04 3.22 3.09 1apoA5 ARG 86 HD3 -0.05 -0.00 -0.03 -0.04 3.22 3.11