============================================================================= 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 1.471 7.719 -4.848 -99.200 -91.000 HIS 16 0.900 7.330 -2.848 -2.421 -99.200 -91.000 TYR 23 0.840 -6.092 -1.371 -3.778 -99.200 -91.000 PHE 31 1.000 7.276 2.529 8.409 -99.200 -91.000 PHE 38 1.000 -3.526 2.140 14.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ccfA3 LYS 45 HA 0.00 -0.02 0.17 -0.75 4.32 3.72 1ccfA3 LYS 45 HB2 0.00 -0.04 -0.01 -0.04 1.87 1.78 1ccfA3 LYS 45 HB3 0.00 -0.01 -0.04 -0.04 1.79 1.71 1ccfA3 LYS 45 HG2 0.00 -0.01 0.04 -0.04 1.46 1.46 1ccfA3 LYS 45 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 1ccfA3 LYS 45 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 1ccfA3 LYS 45 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 1ccfA3 LYS 45 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1ccfA3 LYS 45 HE3 0.00 -0.00 0.02 -0.04 2.99 2.96 1ccfA3 ASP 46 H 0.00 0.18 0.10 -0.55 8.40 8.13 1ccfA3 ASP 46 HA 0.00 0.08 0.68 -0.75 4.63 4.64 1ccfA3 ASP 46 HB2 0.00 -0.04 0.13 -0.04 2.71 2.77 1ccfA3 ASP 46 HB3 0.00 -0.02 0.09 -0.04 2.70 2.74 1ccfA3 GLY 47 H 0.00 0.11 0.08 -0.55 8.43 8.08 1ccfA3 GLY 47 HA2 -0.00 0.07 0.39 -0.51 4.01 3.96 1ccfA3 GLY 47 HA3 -0.01 0.11 0.32 -0.51 4.01 3.93 1ccfA3 ASP 48 H -0.01 0.22 0.07 -0.55 8.40 8.13 1ccfA3 ASP 48 HA -0.02 0.14 0.77 -0.75 4.63 4.76 1ccfA3 ASP 48 HB2 -0.03 0.06 0.22 -0.04 2.71 2.92 1ccfA3 ASP 48 HB3 -0.05 -0.06 -0.00 -0.04 2.70 2.56 1ccfA3 GLN 49 H -0.01 0.36 0.15 -0.55 8.47 8.42 1ccfA3 GLN 49 HA -0.03 0.17 0.34 -0.75 4.36 4.09 1ccfA3 GLN 49 HB2 0.08 -0.07 -0.11 -0.04 2.15 2.01 1ccfA3 GLN 49 HB3 0.12 0.02 -0.08 -0.04 2.02 2.04 1ccfA3 GLN 49 HG2 0.04 0.04 -0.01 -0.04 2.40 2.42 1ccfA3 GLN 49 HG3 0.09 0.18 -0.31 -0.04 2.39 2.31 1ccfA3 GLN 49 HE21 0.01 -0.23 -0.09 -0.04 6.97 6.62 1ccfA3 GLN 49 HE22 0.01 0.10 -0.05 -0.04 7.69 7.71 1ccfA3 CYS 50 H -0.06 0.08 -0.27 -0.55 8.50 7.70 1ccfA3 CYS 50 HA -0.27 0.25 0.87 -0.75 4.58 4.68 1ccfA3 CYS 50 HB2 -0.15 0.02 0.16 -0.04 2.97 2.96 1ccfA3 CYS 50 HB3 -0.07 -0.03 -0.01 -0.04 2.97 2.81 1ccfA3 GLU 51 H -0.10 0.33 -0.65 -0.55 8.60 7.63 1ccfA3 GLU 51 HA -0.11 0.08 0.47 -0.75 4.29 3.98 1ccfA3 GLU 51 HB2 -0.05 0.02 0.13 -0.04 2.09 2.14 1ccfA3 GLU 51 HB3 -0.05 0.06 0.09 -0.04 1.99 2.05 1ccfA3 GLU 51 HG2 -0.01 0.01 0.15 -0.04 2.34 2.45 1ccfA3 GLU 51 HG3 -0.02 -0.03 0.07 -0.04 2.34 2.31 1ccfA3 GLY 52 H -0.23 0.13 -1.04 -0.55 8.43 6.75 1ccfA3 GLY 52 HA2 -0.01 0.22 0.73 -0.51 4.01 4.44 1ccfA3 GLY 52 HA3 -0.09 0.01 0.19 -0.51 4.01 3.62 1ccfA3 HIS 53 H -0.65 0.21 -0.02 -0.55 8.41 7.40 1ccfA3 HIS 53 HA -0.05 0.01 0.32 -0.75 4.63 4.15 1ccfA3 HIS 53 HB2 -0.04 0.14 -0.07 -0.04 3.26 3.24 1ccfA3 HIS 53 HB3 -0.04 0.03 0.09 -0.04 3.20 3.23 1ccfA3 HIS 53 HD2 -0.03 0.04 0.01 -0.04 6.97 6.94 1ccfA3 HIS 53 HE1 -0.03 -0.00 -0.08 -0.04 7.75 7.60 1ccfA3 PRO 54 HA -0.09 0.20 0.42 -0.51 4.44 4.46 1ccfA3 PRO 54 HB2 -0.10 0.00 -0.06 -0.04 2.28 2.08 1ccfA3 PRO 54 HB3 -0.31 0.04 -0.00 -0.04 2.02 1.71 1ccfA3 PRO 54 HG2 -0.22 -0.00 0.04 -0.04 2.03 1.81 1ccfA3 PRO 54 HG3 -0.52 0.09 0.00 -0.04 2.03 1.56 1ccfA3 PRO 54 HD2 -0.25 0.14 0.18 -0.04 3.68 3.71 1ccfA3 PRO 54 HD3 -0.26 -0.06 -0.37 -0.04 3.65 2.91 1ccfA3 CYS 55 H -0.07 0.06 -0.02 -0.55 8.50 7.93 1ccfA3 CYS 55 HA -0.00 0.03 0.43 -0.75 4.58 4.28 1ccfA3 CYS 55 HB2 -0.02 0.03 -0.13 -0.04 2.97 2.81 1ccfA3 CYS 55 HB3 -0.01 0.05 -0.02 -0.04 2.97 2.95 1ccfA3 LEU 56 H -0.03 0.61 0.26 -0.55 8.37 8.67 1ccfA3 LEU 56 HA -0.03 0.17 0.65 -0.75 4.35 4.39 1ccfA3 LEU 56 HB2 -0.05 0.10 -0.27 -0.04 1.64 1.38 1ccfA3 LEU 56 HB3 -0.05 -0.08 -0.03 -0.04 1.64 1.44 1ccfA3 LEU 56 HG -0.03 0.03 -0.12 -0.04 1.64 1.48 1ccfA3 LEU 56 HD13 -0.06 -0.04 -0.11 -0.04 0.93 0.68 1ccfA3 LEU 56 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.78 1ccfA3 ASN 57 H -0.06 0.13 0.10 -0.55 8.53 8.16 1ccfA3 ASN 57 HA -0.12 0.02 0.34 -0.75 4.76 4.24 1ccfA3 ASN 57 HB2 -0.29 0.15 -0.06 -0.04 2.88 2.63 1ccfA3 ASN 57 HB3 -0.27 -0.03 0.11 -0.04 2.79 2.57 1ccfA3 ASN 57 HD21 -0.02 0.02 0.05 -0.04 7.03 7.04 1ccfA3 ASN 57 HD22 -0.04 -0.02 0.08 -0.04 7.74 7.72 1ccfA3 GLN 58 H -0.07 0.08 -0.32 -0.55 8.47 7.61 1ccfA3 GLN 58 HA -0.04 0.00 0.20 -0.75 4.36 3.76 1ccfA3 GLN 58 HB2 -0.23 0.17 -0.32 -0.04 2.15 1.72 1ccfA3 GLN 58 HB3 -0.09 -0.04 0.11 -0.04 2.02 1.96 1ccfA3 GLN 58 HG2 -0.04 0.02 -0.03 -0.04 2.40 2.30 1ccfA3 GLN 58 HG3 -0.09 -0.09 -0.23 -0.04 2.39 1.94 1ccfA3 GLN 58 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.90 1ccfA3 GLN 58 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 1ccfA3 GLY 59 H -0.10 0.30 -0.66 -0.55 8.43 7.42 1ccfA3 GLY 59 HA2 -0.09 -0.10 0.60 -0.51 4.01 3.91 1ccfA3 GLY 59 HA3 -0.04 0.02 0.29 -0.51 4.01 3.77 1ccfA3 HIS 60 H 0.05 0.27 0.19 -0.55 8.41 8.37 1ccfA3 HIS 60 HA -0.02 0.16 0.40 -0.75 4.63 4.41 1ccfA3 HIS 60 HB2 0.00 0.03 0.05 -0.04 3.26 3.30 1ccfA3 HIS 60 HB3 0.01 -0.10 0.02 -0.04 3.20 3.09 1ccfA3 HIS 60 HD2 -0.01 0.09 -0.00 -0.04 6.97 7.01 1ccfA3 HIS 60 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 1ccfA3 CYS 61 H -0.15 0.20 0.15 -0.55 8.50 8.15 1ccfA3 CYS 61 HA 0.03 0.18 0.76 -0.75 4.58 4.79 1ccfA3 CYS 61 HB2 -0.01 -0.05 0.06 -0.04 2.97 2.92 1ccfA3 CYS 61 HB3 -0.03 0.10 -0.03 -0.04 2.97 2.98 1ccfA3 LYS 62 H 0.01 0.48 0.12 -0.55 8.42 8.48 1ccfA3 LYS 62 HA -0.08 0.20 0.57 -0.75 4.32 4.25 1ccfA3 LYS 62 HB2 0.00 -0.00 0.03 -0.04 1.87 1.86 1ccfA3 LYS 62 HB3 -0.00 -0.00 0.09 -0.04 1.79 1.83 1ccfA3 LYS 62 HG2 -0.03 0.01 -0.00 -0.04 1.46 1.40 1ccfA3 LYS 62 HG3 0.00 0.00 -0.00 -0.04 1.46 1.42 1ccfA3 LYS 62 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.68 1ccfA3 LYS 62 HD3 -0.03 0.04 0.12 -0.04 1.68 1.77 1ccfA3 LYS 62 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 1ccfA3 LYS 62 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1ccfA3 GLY 64 H 0.04 0.19 0.14 -0.55 8.43 8.26 1ccfA3 GLY 64 HA2 0.00 -0.01 0.37 -0.51 4.01 3.86 1ccfA3 GLY 64 HA3 0.00 -0.12 0.14 -0.51 4.01 3.52 1ccfA3 ILE 65 H -0.00 0.12 0.07 -0.55 8.25 7.89 1ccfA3 ILE 65 HA 0.00 0.14 0.72 -0.75 4.18 4.29 1ccfA3 ILE 65 HB -0.00 -0.02 0.25 -0.04 1.89 2.07 1ccfA3 ILE 65 HG12 -0.00 0.05 0.03 -0.04 1.49 1.52 1ccfA3 ILE 65 HG13 -0.00 -0.05 0.05 -0.04 1.21 1.17 1ccfA3 ILE 65 HG23 0.00 0.01 -0.01 -0.04 0.93 0.89 1ccfA3 ILE 65 HD13 -0.00 0.01 0.04 -0.04 0.88 0.88 1ccfA3 GLY 66 H 0.02 0.35 0.20 -0.55 8.43 8.46 1ccfA3 GLY 66 HA2 0.02 -0.01 0.38 -0.51 4.01 3.90 1ccfA3 GLY 66 HA3 0.01 0.13 0.58 -0.51 4.01 4.23 1ccfA3 ASP 67 H 0.00 0.42 -0.38 -0.55 8.40 7.90 1ccfA3 ASP 67 HA 0.01 0.17 0.84 -0.75 4.63 4.89 1ccfA3 ASP 67 HB2 -0.16 0.03 0.02 -0.04 2.71 2.55 1ccfA3 ASP 67 HB3 -0.06 0.02 0.07 -0.04 2.70 2.69 1ccfA3 TYR 68 H -0.49 0.20 0.11 -0.55 8.29 7.56 1ccfA3 TYR 68 HA -0.02 0.19 0.90 -0.75 4.56 4.87 1ccfA3 TYR 68 HB2 -0.03 -0.03 -0.17 -0.04 3.06 2.80 1ccfA3 TYR 68 HB3 -0.03 -0.01 -0.31 -0.04 2.98 2.58 1ccfA3 TYR 68 HD2 -0.02 -0.00 -0.23 -0.04 7.15 6.86 1ccfA3 TYR 68 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 1ccfA3 THR 69 H 0.09 0.11 0.15 -0.55 8.28 8.09 1ccfA3 THR 69 HA -0.04 0.25 0.98 -0.75 4.39 4.83 1ccfA3 THR 69 HB 0.00 0.08 -0.04 -0.04 4.32 4.32 1ccfA3 THR 69 HG23 -0.04 0.02 -0.22 -0.04 1.22 0.94 1ccfA3 CYS 70 H 0.06 0.20 0.14 -0.55 8.50 8.35 1ccfA3 CYS 70 HA 0.08 0.20 1.02 -0.75 4.58 5.12 1ccfA3 CYS 70 HB2 0.09 0.01 0.13 -0.04 2.97 3.16 1ccfA3 CYS 70 HB3 0.06 0.09 -0.08 -0.04 2.97 2.99 1ccfA3 THR 71 H 0.08 0.46 0.05 -0.55 8.28 8.33 1ccfA3 THR 71 HA 0.06 0.19 0.93 -0.75 4.39 4.82 1ccfA3 THR 71 HB 0.09 0.05 -0.09 -0.04 4.32 4.33 1ccfA3 THR 71 HG23 0.06 0.01 -0.06 -0.04 1.22 1.18 1ccfA3 CYS 72 H 0.06 0.17 0.15 -0.55 8.50 8.32 1ccfA3 CYS 72 HA 0.02 0.17 0.95 -0.75 4.58 4.96 1ccfA3 CYS 72 HB2 0.09 0.03 0.15 -0.04 2.97 3.20 1ccfA3 CYS 72 HB3 0.12 0.10 -0.14 -0.04 2.97 3.00 1ccfA3 ALA 73 H 0.02 0.17 0.10 -0.55 8.40 8.14 1ccfA3 ALA 73 HA 0.08 0.05 0.57 -0.75 4.34 4.29 1ccfA3 ALA 73 HB3 0.19 0.03 0.08 -0.04 1.41 1.66 1ccfA3 GLU 74 H 0.09 0.08 0.17 -0.55 8.60 8.41 1ccfA3 GLU 74 HA 0.05 0.08 0.48 -0.75 4.29 4.14 1ccfA3 GLU 74 HB2 0.02 0.01 0.16 -0.04 2.09 2.25 1ccfA3 GLU 74 HB3 0.01 0.01 0.12 -0.04 1.99 2.09 1ccfA3 GLU 74 HG2 -0.02 0.01 -0.01 -0.04 2.34 2.28 1ccfA3 GLU 74 HG3 -0.05 0.03 -0.13 -0.04 2.34 2.15 1ccfA3 GLY 75 H -0.05 0.15 0.19 -0.55 8.43 8.17 1ccfA3 GLY 75 HA2 -0.25 -0.01 0.44 -0.51 4.01 3.68 1ccfA3 GLY 75 HA3 -0.63 0.25 0.99 -0.51 4.01 4.11 1ccfA3 PHE 76 H 0.16 0.54 -0.20 -0.55 8.34 8.29 1ccfA3 PHE 76 HA 0.04 0.06 1.02 -0.75 4.62 4.98 1ccfA3 PHE 76 HB2 0.02 0.06 -0.00 -0.04 3.15 3.18 1ccfA3 PHE 76 HB3 0.02 0.06 -0.06 -0.04 3.06 3.04 1ccfA3 PHE 76 HD2 0.01 -0.09 -0.19 -0.04 7.28 6.97 1ccfA3 PHE 76 HE2 -0.00 -0.04 -0.01 -0.04 7.38 7.29 1ccfA3 PHE 76 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.22 1ccfA3 GLU 77 H 0.22 0.44 -0.11 -0.55 8.60 8.61 1ccfA3 GLU 77 HA 0.13 0.09 0.14 -0.75 4.29 3.89 1ccfA3 GLU 77 HB2 0.12 -0.09 0.05 -0.04 2.09 2.13 1ccfA3 GLU 77 HB3 0.11 0.16 0.24 -0.04 1.99 2.46 1ccfA3 GLU 77 HG2 0.12 -0.11 -0.68 -0.04 2.34 1.62 1ccfA3 GLU 77 HG3 0.14 0.12 -0.09 -0.04 2.34 2.47 1ccfA3 GLY 78 H 0.11 0.34 0.17 -0.55 8.43 8.51 1ccfA3 GLY 78 HA2 0.26 0.17 0.35 -0.51 4.01 4.28 1ccfA3 GLY 78 HA3 0.15 -0.11 0.96 -0.51 4.01 4.51 1ccfA3 LYS 79 H 0.13 0.22 0.18 -0.55 8.42 8.39 1ccfA3 LYS 79 HA 0.06 0.13 0.60 -0.75 4.32 4.36 1ccfA3 LYS 79 HB2 0.07 0.03 0.18 -0.04 1.87 2.10 1ccfA3 LYS 79 HB3 0.02 -0.08 0.09 -0.04 1.79 1.77 1ccfA3 LYS 79 HG2 0.04 0.07 -0.22 -0.04 1.46 1.31 1ccfA3 LYS 79 HG3 0.04 0.02 0.06 -0.04 1.46 1.54 1ccfA3 LYS 79 HD2 0.03 0.03 -0.01 -0.04 1.69 1.71 1ccfA3 LYS 79 HD3 0.04 -0.02 0.02 -0.04 1.68 1.68 1ccfA3 LYS 79 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1ccfA3 LYS 79 HE3 0.00 -0.08 -0.02 -0.04 2.99 2.84 1ccfA3 ASN 80 H -0.00 -0.04 -0.24 -0.55 8.53 7.70 1ccfA3 ASN 80 HA 0.03 0.33 0.74 -0.75 4.76 5.10 1ccfA3 ASN 80 HB2 -0.02 -0.05 -0.04 -0.04 2.88 2.72 1ccfA3 ASN 80 HB3 -0.01 -0.18 0.26 -0.04 2.79 2.82 1ccfA3 ASN 80 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.92 1ccfA3 ASN 80 HD22 0.00 -0.02 0.00 -0.04 7.74 7.69 1ccfA3 CYS 81 H 0.04 0.08 -0.64 -0.55 8.50 7.43 1ccfA3 CYS 81 HA 0.08 -0.23 -0.28 -0.75 4.58 3.39 1ccfA3 CYS 81 HB2 -0.07 0.32 0.35 -0.04 2.97 3.53 1ccfA3 CYS 81 HB3 -0.02 -0.06 -0.01 -0.04 2.97 2.83 1ccfA3 GLU 82 H -0.03 -0.27 -0.17 -0.55 8.60 7.58 1ccfA3 GLU 82 HA -0.10 0.21 0.45 -0.75 4.29 4.11 1ccfA3 GLU 82 HB2 -0.26 0.09 0.02 -0.04 2.09 1.90 1ccfA3 GLU 82 HB3 -0.16 -0.11 -0.02 -0.04 1.99 1.66 1ccfA3 GLU 82 HG2 -0.42 -0.24 0.14 -0.04 2.34 1.79 1ccfA3 GLU 82 HG3 -1.28 0.11 -0.31 -0.04 2.34 0.82 1ccfA3 PHE 83 H 0.03 0.21 0.29 -0.55 8.34 8.31 1ccfA3 PHE 83 HA 0.04 0.14 0.91 -0.75 4.62 4.96 1ccfA3 PHE 83 HB2 0.04 -0.01 0.16 -0.04 3.15 3.30 1ccfA3 PHE 83 HB3 0.03 0.01 -0.01 -0.04 3.06 3.05 1ccfA3 PHE 83 HD2 0.02 -0.04 0.07 -0.04 7.28 7.30 1ccfA3 PHE 83 HE2 0.02 -0.01 0.02 -0.04 7.38 7.36 1ccfA3 PHE 83 HZ 0.01 0.02 0.00 -0.04 7.32 7.31 1ccfA3 SER 84 H 0.15 0.26 0.13 -0.55 8.46 8.46 1ccfA3 SER 84 HA 0.17 0.26 0.66 -0.75 4.49 4.83 1ccfA3 SER 84 HB2 0.17 0.21 -0.66 -0.04 3.95 3.62 1ccfA3 SER 84 HB3 0.60 0.01 -0.12 -0.04 3.93 4.38 1ccfA3 THR 85 H 0.34 0.36 0.14 -0.55 8.28 8.57 1ccfA3 THR 85 HA 0.69 0.01 0.27 -0.75 4.39 4.61 1ccfA3 THR 85 HB 0.12 -0.06 0.05 -0.04 4.32 4.39 1ccfA3 THR 85 HG23 0.01 0.02 -0.16 -0.04 1.22 1.05 1ccfA3 ARG 86 H 0.04 0.15 -0.16 -0.55 8.46 7.94 1ccfA3 ARG 86 HA 0.05 0.21 0.76 -0.75 4.34 4.60 1ccfA3 ARG 86 HB2 0.05 0.21 -0.26 -0.04 1.90 1.87 1ccfA3 ARG 86 HB3 0.05 -0.06 -0.09 -0.04 1.80 1.65 1ccfA3 ARG 86 HG2 0.03 -0.05 0.03 -0.04 1.67 1.63 1ccfA3 ARG 86 HG3 0.03 0.01 0.06 -0.04 1.67 1.73 1ccfA3 ARG 86 HD2 0.03 -0.04 0.01 -0.04 3.22 3.19 1ccfA3 ARG 86 HD3 0.03 0.04 0.01 -0.04 3.22 3.27