============================================================================= 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 1.246 8.419 -5.409 -99.200 -91.000 HIS 16 0.900 6.366 -4.157 -1.688 -99.200 -91.000 TYR 23 0.840 -5.830 -1.137 -4.111 -99.200 -91.000 PHE 31 1.000 6.751 3.191 8.266 -99.200 -91.000 PHE 38 1.000 -2.507 3.807 13.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ccfA6 LYS 45 HA 0.00 -0.04 0.17 -0.75 4.32 3.70 1ccfA6 LYS 45 HB2 0.00 -0.01 0.05 -0.04 1.87 1.87 1ccfA6 LYS 45 HB3 0.00 -0.01 -0.03 -0.04 1.79 1.71 1ccfA6 LYS 45 HG2 0.00 -0.01 -0.09 -0.04 1.46 1.33 1ccfA6 LYS 45 HG3 0.00 -0.01 0.05 -0.04 1.46 1.47 1ccfA6 LYS 45 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.65 1ccfA6 LYS 45 HD3 0.00 -0.00 0.00 -0.04 1.68 1.65 1ccfA6 LYS 45 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1ccfA6 LYS 45 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1ccfA6 ASP 46 H 0.00 0.26 0.12 -0.55 8.40 8.24 1ccfA6 ASP 46 HA 0.01 0.11 0.95 -0.75 4.63 4.95 1ccfA6 ASP 46 HB2 0.01 -0.01 0.15 -0.04 2.71 2.81 1ccfA6 ASP 46 HB3 0.02 0.03 0.10 -0.04 2.70 2.80 1ccfA6 GLY 47 H 0.01 0.10 0.08 -0.55 8.43 8.07 1ccfA6 GLY 47 HA2 -0.00 0.17 0.53 -0.51 4.01 4.19 1ccfA6 GLY 47 HA3 -0.00 0.02 0.35 -0.51 4.01 3.87 1ccfA6 ASP 48 H -0.01 0.15 0.12 -0.55 8.40 8.11 1ccfA6 ASP 48 HA -0.00 0.22 0.94 -0.75 4.63 5.03 1ccfA6 ASP 48 HB2 -0.04 0.04 0.19 -0.04 2.71 2.86 1ccfA6 ASP 48 HB3 -0.04 -0.17 0.10 -0.04 2.70 2.55 1ccfA6 GLN 49 H 0.01 0.27 0.08 -0.55 8.47 8.29 1ccfA6 GLN 49 HA -0.06 0.22 0.67 -0.75 4.36 4.44 1ccfA6 GLN 49 HB2 0.12 0.03 -0.09 -0.04 2.15 2.17 1ccfA6 GLN 49 HB3 0.10 -0.04 -0.01 -0.04 2.02 2.03 1ccfA6 GLN 49 HG2 0.17 0.24 -0.01 -0.04 2.40 2.76 1ccfA6 GLN 49 HG3 0.09 -0.03 -0.06 -0.04 2.39 2.35 1ccfA6 GLN 49 HE21 0.06 0.13 -0.04 -0.04 6.97 7.09 1ccfA6 GLN 49 HE22 0.03 0.19 -0.11 -0.04 7.69 7.76 1ccfA6 CYS 50 H -0.03 0.03 -0.09 -0.55 8.50 7.87 1ccfA6 CYS 50 HA -0.12 0.26 0.74 -0.75 4.58 4.71 1ccfA6 CYS 50 HB2 0.03 -0.03 -0.11 -0.04 2.97 2.83 1ccfA6 CYS 50 HB3 -0.01 0.01 -0.01 -0.04 2.97 2.92 1ccfA6 GLU 51 H -0.07 0.03 -0.18 -0.55 8.60 7.82 1ccfA6 GLU 51 HA -0.17 0.16 0.51 -0.75 4.29 4.04 1ccfA6 GLU 51 HB2 -0.11 0.04 0.12 -0.04 2.09 2.09 1ccfA6 GLU 51 HB3 -0.08 -0.08 0.11 -0.04 1.99 1.90 1ccfA6 GLU 51 HG2 -0.10 0.06 -0.16 -0.04 2.34 2.09 1ccfA6 GLU 51 HG3 -0.16 0.02 0.12 -0.04 2.34 2.28 1ccfA6 GLY 52 H -0.13 -0.00 -1.34 -0.55 8.43 6.41 1ccfA6 GLY 52 HA2 -0.09 0.17 0.21 -0.51 4.01 3.80 1ccfA6 GLY 52 HA3 -0.10 0.03 0.09 -0.51 4.01 3.52 1ccfA6 HIS 53 H -0.08 0.17 -0.65 -0.55 8.41 7.31 1ccfA6 HIS 53 HA -0.06 -0.01 0.28 -0.75 4.63 4.10 1ccfA6 HIS 53 HB2 -0.05 0.14 -0.07 -0.04 3.26 3.25 1ccfA6 HIS 53 HB3 -0.05 -0.01 0.09 -0.04 3.20 3.19 1ccfA6 HIS 53 HD2 -0.03 -0.01 -0.07 -0.04 6.97 6.81 1ccfA6 HIS 53 HE1 -0.03 -0.02 -0.00 -0.04 7.75 7.65 1ccfA6 PRO 54 HA -0.05 0.18 0.40 -0.51 4.44 4.46 1ccfA6 PRO 54 HB2 -0.01 -0.02 -0.11 -0.04 2.28 2.10 1ccfA6 PRO 54 HB3 -0.27 0.04 -0.00 -0.04 2.02 1.74 1ccfA6 PRO 54 HG2 -0.10 -0.05 0.01 -0.04 2.03 1.85 1ccfA6 PRO 54 HG3 -0.52 0.19 0.02 -0.04 2.03 1.67 1ccfA6 PRO 54 HD2 -0.03 0.14 0.17 -0.04 3.68 3.92 1ccfA6 PRO 54 HD3 -0.11 -0.03 -0.42 -0.04 3.65 3.04 1ccfA6 CYS 55 H 0.01 0.06 -0.04 -0.55 8.50 7.98 1ccfA6 CYS 55 HA 0.01 0.10 0.54 -0.75 4.58 4.47 1ccfA6 CYS 55 HB2 -0.00 -0.04 -0.13 -0.04 2.97 2.76 1ccfA6 CYS 55 HB3 0.00 0.08 -0.07 -0.04 2.97 2.94 1ccfA6 LEU 56 H -0.04 0.62 0.22 -0.55 8.37 8.62 1ccfA6 LEU 56 HA -0.09 0.20 0.65 -0.75 4.35 4.35 1ccfA6 LEU 56 HB2 -0.07 0.08 -0.24 -0.04 1.64 1.37 1ccfA6 LEU 56 HB3 -0.08 -0.09 -0.03 -0.04 1.64 1.39 1ccfA6 LEU 56 HG -0.05 0.03 -0.15 -0.04 1.64 1.43 1ccfA6 LEU 56 HD13 -0.07 -0.04 -0.09 -0.04 0.93 0.69 1ccfA6 LEU 56 HD23 -0.07 0.03 -0.09 -0.04 0.89 0.72 1ccfA6 ASN 57 H -0.11 0.11 0.08 -0.55 8.53 8.06 1ccfA6 ASN 57 HA -0.16 -0.01 0.30 -0.75 4.76 4.14 1ccfA6 ASN 57 HB2 -0.40 0.20 -0.06 -0.04 2.88 2.58 1ccfA6 ASN 57 HB3 -0.35 -0.01 0.10 -0.04 2.79 2.49 1ccfA6 ASN 57 HD21 -0.06 0.26 -0.31 -0.04 7.03 6.88 1ccfA6 ASN 57 HD22 -0.05 -0.08 -0.06 -0.04 7.74 7.51 1ccfA6 GLN 58 H -0.14 0.03 -0.31 -0.55 8.47 7.50 1ccfA6 GLN 58 HA -0.09 0.00 0.25 -0.75 4.36 3.77 1ccfA6 GLN 58 HB2 -0.24 0.20 -0.19 -0.04 2.15 1.88 1ccfA6 GLN 58 HB3 -0.10 -0.02 0.11 -0.04 2.02 1.97 1ccfA6 GLN 58 HG2 -0.11 -0.10 -0.15 -0.04 2.40 2.00 1ccfA6 GLN 58 HG3 -0.07 0.01 -0.07 -0.04 2.39 2.22 1ccfA6 GLN 58 HE21 -0.08 -0.05 0.01 -0.04 6.97 6.80 1ccfA6 GLN 58 HE22 -0.05 0.01 0.01 -0.04 7.69 7.62 1ccfA6 GLY 59 H -0.09 0.02 -0.37 -0.55 8.43 7.45 1ccfA6 GLY 59 HA2 -0.06 0.08 0.71 -0.51 4.01 4.23 1ccfA6 GLY 59 HA3 -0.02 -0.07 0.10 -0.51 4.01 3.51 1ccfA6 HIS 60 H 0.10 0.62 0.17 -0.55 8.41 8.75 1ccfA6 HIS 60 HA 0.00 0.14 0.46 -0.75 4.63 4.48 1ccfA6 HIS 60 HB2 0.01 0.02 0.11 -0.04 3.26 3.37 1ccfA6 HIS 60 HB3 0.02 -0.09 0.31 -0.04 3.20 3.40 1ccfA6 HIS 60 HD2 0.02 -0.01 -0.02 -0.04 6.97 6.91 1ccfA6 HIS 60 HE1 0.02 -0.04 -0.10 -0.04 7.75 7.59 1ccfA6 CYS 61 H 0.09 0.37 0.16 -0.55 8.50 8.57 1ccfA6 CYS 61 HA 0.13 0.12 0.60 -0.75 4.58 4.67 1ccfA6 CYS 61 HB2 0.06 -0.05 0.02 -0.04 2.97 2.95 1ccfA6 CYS 61 HB3 0.05 0.03 0.17 -0.04 2.97 3.18 1ccfA6 LYS 62 H 0.13 0.57 0.29 -0.55 8.42 8.86 1ccfA6 LYS 62 HA 0.08 0.22 0.69 -0.75 4.32 4.56 1ccfA6 LYS 62 HB2 0.21 0.05 -0.19 -0.04 1.87 1.89 1ccfA6 LYS 62 HB3 0.08 0.01 0.09 -0.04 1.79 1.94 1ccfA6 LYS 62 HG2 0.08 -0.01 0.00 -0.04 1.46 1.50 1ccfA6 LYS 62 HG3 0.06 -0.01 0.07 -0.04 1.46 1.54 1ccfA6 LYS 62 HD2 0.06 0.02 0.12 -0.04 1.69 1.84 1ccfA6 LYS 62 HD3 0.09 0.02 0.01 -0.04 1.68 1.76 1ccfA6 LYS 62 HE2 0.05 -0.01 0.01 -0.04 2.99 3.00 1ccfA6 LYS 62 HE3 0.04 -0.01 0.04 -0.04 2.99 3.02 1ccfA6 GLY 64 H 0.06 0.26 -0.07 -0.55 8.43 8.13 1ccfA6 GLY 64 HA2 0.02 -0.07 0.11 -0.51 4.01 3.56 1ccfA6 GLY 64 HA3 0.02 -0.09 0.22 -0.51 4.01 3.65 1ccfA6 ILE 65 H 0.00 0.15 0.02 -0.55 8.25 7.87 1ccfA6 ILE 65 HA 0.01 0.16 0.68 -0.75 4.18 4.28 1ccfA6 ILE 65 HB -0.00 -0.02 0.24 -0.04 1.89 2.06 1ccfA6 ILE 65 HG12 0.00 0.05 -0.02 -0.04 1.49 1.48 1ccfA6 ILE 65 HG13 0.00 -0.06 0.00 -0.04 1.21 1.11 1ccfA6 ILE 65 HG23 0.00 0.01 0.04 -0.04 0.93 0.94 1ccfA6 ILE 65 HD13 -0.00 0.01 0.02 -0.04 0.88 0.86 1ccfA6 GLY 66 H 0.02 0.46 -0.11 -0.55 8.43 8.25 1ccfA6 GLY 66 HA2 0.03 0.01 0.36 -0.51 4.01 3.90 1ccfA6 GLY 66 HA3 0.02 0.11 0.64 -0.51 4.01 4.28 1ccfA6 ASP 67 H 0.00 0.55 -0.23 -0.55 8.40 8.18 1ccfA6 ASP 67 HA 0.06 0.07 0.44 -0.75 4.63 4.44 1ccfA6 ASP 67 HB2 -0.06 -0.02 -0.02 -0.04 2.71 2.56 1ccfA6 ASP 67 HB3 -0.17 0.04 0.07 -0.04 2.70 2.60 1ccfA6 TYR 68 H -0.32 0.14 0.12 -0.55 8.29 7.68 1ccfA6 TYR 68 HA 0.01 0.22 0.73 -0.75 4.56 4.76 1ccfA6 TYR 68 HB2 0.01 0.02 -0.16 -0.04 3.06 2.89 1ccfA6 TYR 68 HB3 0.01 -0.07 -0.27 -0.04 2.98 2.60 1ccfA6 TYR 68 HD2 0.01 -0.03 -0.18 -0.04 7.15 6.91 1ccfA6 TYR 68 HE2 0.01 0.00 -0.03 -0.04 6.85 6.78 1ccfA6 THR 69 H 0.10 0.57 0.31 -0.55 8.28 8.72 1ccfA6 THR 69 HA -0.10 0.18 1.04 -0.75 4.39 4.75 1ccfA6 THR 69 HB -0.03 0.02 -0.06 -0.04 4.32 4.22 1ccfA6 THR 69 HG23 -0.06 -0.01 -0.20 -0.04 1.22 0.91 1ccfA6 CYS 70 H 0.03 0.19 0.14 -0.55 8.50 8.31 1ccfA6 CYS 70 HA 0.09 0.22 0.90 -0.75 4.58 5.03 1ccfA6 CYS 70 HB2 0.09 0.05 0.09 -0.04 2.97 3.16 1ccfA6 CYS 70 HB3 0.08 -0.02 -0.20 -0.04 2.97 2.78 1ccfA6 THR 71 H 0.03 0.53 0.13 -0.55 8.28 8.43 1ccfA6 THR 71 HA -0.00 0.16 0.99 -0.75 4.39 4.79 1ccfA6 THR 71 HB -0.11 0.03 -0.05 -0.04 4.32 4.14 1ccfA6 THR 71 HG23 -0.06 -0.00 -0.08 -0.04 1.22 1.04 1ccfA6 CYS 72 H 0.04 0.14 0.13 -0.55 8.50 8.26 1ccfA6 CYS 72 HA 0.05 -0.00 0.36 -0.75 4.58 4.24 1ccfA6 CYS 72 HB2 0.10 0.07 0.07 -0.04 2.97 3.17 1ccfA6 CYS 72 HB3 0.17 0.07 -0.21 -0.04 2.97 2.96 1ccfA6 ALA 73 H 0.08 0.16 0.21 -0.55 8.40 8.30 1ccfA6 ALA 73 HA 0.11 0.05 0.33 -0.75 4.34 4.08 1ccfA6 ALA 73 HB3 0.17 0.02 0.13 -0.04 1.41 1.69 1ccfA6 GLU 74 H 0.11 0.08 0.18 -0.55 8.60 8.41 1ccfA6 GLU 74 HA 0.07 0.06 0.55 -0.75 4.29 4.21 1ccfA6 GLU 74 HB2 0.05 0.01 0.16 -0.04 2.09 2.27 1ccfA6 GLU 74 HB3 0.06 0.00 0.14 -0.04 1.99 2.15 1ccfA6 GLU 74 HG2 0.01 0.03 -0.20 -0.04 2.34 2.15 1ccfA6 GLU 74 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 1ccfA6 GLY 75 H 0.02 0.12 0.17 -0.55 8.43 8.19 1ccfA6 GLY 75 HA2 -0.13 -0.02 0.33 -0.51 4.01 3.68 1ccfA6 GLY 75 HA3 -0.20 0.27 0.94 -0.51 4.01 4.51 1ccfA6 PHE 76 H 0.21 0.59 -0.30 -0.55 8.34 8.29 1ccfA6 PHE 76 HA 0.06 0.22 1.07 -0.75 4.62 5.21 1ccfA6 PHE 76 HB2 0.04 -0.01 0.00 -0.04 3.15 3.14 1ccfA6 PHE 76 HB3 0.04 -0.03 0.02 -0.04 3.06 3.05 1ccfA6 PHE 76 HD2 0.03 0.08 -0.21 -0.04 7.28 7.15 1ccfA6 PHE 76 HE2 0.01 -0.05 -0.08 -0.04 7.38 7.22 1ccfA6 PHE 76 HZ 0.01 -0.07 -0.05 -0.04 7.32 7.16 1ccfA6 GLU 77 H 0.27 0.49 0.04 -0.55 8.60 8.85 1ccfA6 GLU 77 HA 0.13 0.12 0.72 -0.75 4.29 4.51 1ccfA6 GLU 77 HB2 0.08 0.13 -0.35 -0.04 2.09 1.91 1ccfA6 GLU 77 HB3 0.09 -0.09 -0.03 -0.04 1.99 1.92 1ccfA6 GLU 77 HG2 0.07 -0.06 -0.24 -0.04 2.34 2.07 1ccfA6 GLU 77 HG3 0.06 0.05 0.05 -0.04 2.34 2.46 1ccfA6 GLY 78 H 0.12 0.34 0.17 -0.55 8.43 8.50 1ccfA6 GLY 78 HA2 0.19 0.15 0.35 -0.51 4.01 4.19 1ccfA6 GLY 78 HA3 0.26 -0.04 0.63 -0.51 4.01 4.35 1ccfA6 LYS 79 H 0.13 0.20 0.18 -0.55 8.42 8.39 1ccfA6 LYS 79 HA 0.06 0.13 0.43 -0.75 4.32 4.19 1ccfA6 LYS 79 HB2 0.07 0.03 0.19 -0.04 1.87 2.11 1ccfA6 LYS 79 HB3 0.04 -0.09 0.12 -0.04 1.79 1.81 1ccfA6 LYS 79 HG2 0.04 0.03 0.00 -0.04 1.46 1.49 1ccfA6 LYS 79 HG3 0.05 0.06 -0.13 -0.04 1.46 1.41 1ccfA6 LYS 79 HD2 0.04 0.04 0.03 -0.04 1.69 1.76 1ccfA6 LYS 79 HD3 0.04 -0.01 0.09 -0.04 1.68 1.77 1ccfA6 LYS 79 HE2 0.05 -0.05 0.06 -0.04 2.99 3.02 1ccfA6 LYS 79 HE3 0.04 0.02 0.03 -0.04 2.99 3.04 1ccfA6 ASN 80 H 0.02 -0.01 -0.15 -0.55 8.53 7.84 1ccfA6 ASN 80 HA 0.03 0.32 0.86 -0.75 4.76 5.22 1ccfA6 ASN 80 HB2 -0.03 -0.07 0.00 -0.04 2.88 2.74 1ccfA6 ASN 80 HB3 -0.02 -0.08 0.24 -0.04 2.79 2.90 1ccfA6 ASN 80 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.93 1ccfA6 ASN 80 HD22 0.00 -0.00 -0.00 -0.04 7.74 7.70 1ccfA6 CYS 81 H 0.07 0.13 -0.57 -0.55 8.50 7.58 1ccfA6 CYS 81 HA 0.13 -0.08 0.03 -0.75 4.58 3.91 1ccfA6 CYS 81 HB2 -0.07 0.39 0.41 -0.04 2.97 3.66 1ccfA6 CYS 81 HB3 -0.01 0.01 0.08 -0.04 2.97 3.01 1ccfA6 GLU 82 H -0.02 -0.14 -0.18 -0.55 8.60 7.70 1ccfA6 GLU 82 HA -0.09 0.14 0.19 -0.75 4.29 3.77 1ccfA6 GLU 82 HB2 -0.21 -0.03 0.00 -0.04 2.09 1.81 1ccfA6 GLU 82 HB3 -0.62 -0.06 0.04 -0.04 1.99 1.31 1ccfA6 GLU 82 HG2 -0.45 0.02 -0.14 -0.04 2.34 1.73 1ccfA6 GLU 82 HG3 -0.19 0.04 0.01 -0.04 2.34 2.16 1ccfA6 PHE 83 H 0.09 -0.07 -0.21 -0.55 8.34 7.60 1ccfA6 PHE 83 HA 0.06 0.17 0.58 -0.75 4.62 4.68 1ccfA6 PHE 83 HB2 0.05 0.22 0.13 -0.04 3.15 3.51 1ccfA6 PHE 83 HB3 0.03 -0.09 0.05 -0.04 3.06 3.01 1ccfA6 PHE 83 HD2 0.03 0.05 0.10 -0.04 7.28 7.42 1ccfA6 PHE 83 HE2 0.02 -0.01 0.03 -0.04 7.38 7.37 1ccfA6 PHE 83 HZ 0.02 0.02 0.01 -0.04 7.32 7.32 1ccfA6 SER 84 H 0.19 0.11 0.04 -0.55 8.46 8.25 1ccfA6 SER 84 HA -0.14 0.34 1.16 -0.75 4.49 5.10 1ccfA6 SER 84 HB2 -0.30 0.07 0.14 -0.04 3.95 3.82 1ccfA6 SER 84 HB3 -0.06 0.05 -0.04 -0.04 3.93 3.84 1ccfA6 THR 85 H 0.03 0.08 -0.26 -0.55 8.28 7.58 1ccfA6 THR 85 HA -0.02 -0.01 0.19 -0.75 4.39 3.80 1ccfA6 THR 85 HB -0.05 -0.02 0.15 -0.04 4.32 4.36 1ccfA6 THR 85 HG23 -0.03 -0.03 -0.21 -0.04 1.22 0.91 1ccfA6 ARG 86 H 0.02 -0.10 -0.44 -0.55 8.46 7.39 1ccfA6 ARG 86 HA -0.01 0.27 0.31 -0.75 4.34 4.15 1ccfA6 ARG 86 HB2 0.03 -0.06 0.04 -0.04 1.90 1.87 1ccfA6 ARG 86 HB3 0.02 0.04 0.05 -0.04 1.80 1.87 1ccfA6 ARG 86 HG2 0.03 0.14 -0.02 -0.04 1.67 1.78 1ccfA6 ARG 86 HG3 0.08 -0.29 -0.09 -0.04 1.67 1.34 1ccfA6 ARG 86 HD2 0.11 0.03 0.04 -0.04 3.22 3.36 1ccfA6 ARG 86 HD3 0.18 -0.03 0.02 -0.04 3.22 3.35