============================================================================= 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 0.933 7.660 -2.091 -99.200 -91.000 HIS 16 0.900 6.455 -3.193 -2.285 -99.200 -91.000 TYR 23 0.840 -5.712 -1.275 -3.980 -99.200 -91.000 PHE 31 1.000 5.649 3.989 8.470 -99.200 -91.000 PHE 38 1.000 -3.908 3.095 12.707 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ccfA12 LYS 45 HA 0.00 -0.05 0.17 -0.75 4.32 3.69 1ccfA12 LYS 45 HB2 0.00 -0.01 -0.02 -0.04 1.87 1.80 1ccfA12 LYS 45 HB3 0.00 -0.04 -0.04 -0.04 1.79 1.67 1ccfA12 LYS 45 HG2 0.00 -0.00 0.02 -0.04 1.46 1.44 1ccfA12 LYS 45 HG3 0.00 0.00 0.03 -0.04 1.46 1.46 1ccfA12 LYS 45 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.65 1ccfA12 LYS 45 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1ccfA12 LYS 45 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 1ccfA12 LYS 45 HE3 0.00 0.00 0.00 -0.04 2.99 2.95 1ccfA12 ASP 46 H 0.01 0.15 0.01 -0.55 8.40 8.02 1ccfA12 ASP 46 HA 0.01 0.04 0.54 -0.75 4.63 4.47 1ccfA12 ASP 46 HB2 0.01 0.11 -0.14 -0.04 2.71 2.66 1ccfA12 ASP 46 HB3 0.01 -0.02 0.11 -0.04 2.70 2.76 1ccfA12 GLY 47 H 0.01 0.13 0.02 -0.55 8.43 8.04 1ccfA12 GLY 47 HA2 0.00 0.15 0.50 -0.51 4.01 4.15 1ccfA12 GLY 47 HA3 -0.00 -0.04 0.43 -0.51 4.01 3.88 1ccfA12 ASP 48 H -0.01 0.16 0.17 -0.55 8.40 8.18 1ccfA12 ASP 48 HA 0.01 0.30 0.94 -0.75 4.63 5.13 1ccfA12 ASP 48 HB2 -0.01 0.09 -0.02 -0.04 2.71 2.73 1ccfA12 ASP 48 HB3 -0.02 -0.02 0.06 -0.04 2.70 2.68 1ccfA12 GLN 49 H 0.01 0.23 0.08 -0.55 8.47 8.24 1ccfA12 GLN 49 HA -0.02 0.19 0.48 -0.75 4.36 4.26 1ccfA12 GLN 49 HB2 0.08 -0.04 -0.18 -0.04 2.15 1.96 1ccfA12 GLN 49 HB3 0.10 0.02 -0.14 -0.04 2.02 1.96 1ccfA12 GLN 49 HG2 0.06 -0.04 -0.11 -0.04 2.40 2.26 1ccfA12 GLN 49 HG3 0.12 0.20 -0.42 -0.04 2.39 2.24 1ccfA12 GLN 49 HE21 0.03 -0.01 -0.36 -0.04 6.97 6.58 1ccfA12 GLN 49 HE22 0.02 -0.04 -0.22 -0.04 7.69 7.41 1ccfA12 CYS 50 H -0.03 0.06 -0.14 -0.55 8.50 7.85 1ccfA12 CYS 50 HA -0.15 0.22 0.57 -0.75 4.58 4.46 1ccfA12 CYS 50 HB2 -0.01 0.01 -0.02 -0.04 2.97 2.91 1ccfA12 CYS 50 HB3 -0.02 0.02 0.03 -0.04 2.97 2.96 1ccfA12 GLU 51 H -0.06 0.17 -0.78 -0.55 8.60 7.38 1ccfA12 GLU 51 HA -0.04 0.10 0.40 -0.75 4.29 4.00 1ccfA12 GLU 51 HB2 -0.03 0.11 0.05 -0.04 2.09 2.17 1ccfA12 GLU 51 HB3 -0.03 0.05 0.14 -0.04 1.99 2.10 1ccfA12 GLU 51 HG2 -0.03 0.03 0.08 -0.04 2.34 2.38 1ccfA12 GLU 51 HG3 -0.03 -0.05 0.00 -0.04 2.34 2.23 1ccfA12 GLY 52 H -0.07 0.10 -1.24 -0.55 8.43 6.67 1ccfA12 GLY 52 HA2 -0.03 0.23 0.90 -0.51 4.01 4.60 1ccfA12 GLY 52 HA3 -0.05 0.02 0.03 -0.51 4.01 3.50 1ccfA12 HIS 53 H -0.01 0.23 -0.02 -0.55 8.41 8.06 1ccfA12 HIS 53 HA -0.07 -0.01 0.38 -0.75 4.63 4.18 1ccfA12 HIS 53 HB2 -0.05 -0.04 -0.02 -0.04 3.26 3.11 1ccfA12 HIS 53 HB3 -0.06 0.11 -0.08 -0.04 3.20 3.13 1ccfA12 HIS 53 HD2 -0.06 -0.05 0.02 -0.04 6.97 6.83 1ccfA12 HIS 53 HE1 -0.05 -0.06 -0.00 -0.04 7.75 7.59 1ccfA12 PRO 54 HA -0.11 0.22 0.50 -0.51 4.44 4.54 1ccfA12 PRO 54 HB2 -0.05 -0.00 -0.22 -0.04 2.28 1.97 1ccfA12 PRO 54 HB3 -0.39 0.05 -0.04 -0.04 2.02 1.60 1ccfA12 PRO 54 HG2 -0.12 -0.01 -0.06 -0.04 2.03 1.79 1ccfA12 PRO 54 HG3 -0.50 0.11 -0.08 -0.04 2.03 1.52 1ccfA12 PRO 54 HD2 -0.02 0.09 0.17 -0.04 3.68 3.88 1ccfA12 PRO 54 HD3 -0.11 -0.02 -0.30 -0.04 3.65 3.18 1ccfA12 CYS 55 H -0.03 0.05 -0.06 -0.55 8.50 7.91 1ccfA12 CYS 55 HA -0.06 0.15 0.85 -0.75 4.58 4.76 1ccfA12 CYS 55 HB2 -0.02 0.00 -0.15 -0.04 2.97 2.77 1ccfA12 CYS 55 HB3 -0.02 0.08 0.02 -0.04 2.97 3.01 1ccfA12 LEU 56 H -0.13 0.61 0.21 -0.55 8.37 8.52 1ccfA12 LEU 56 HA -0.30 0.22 0.74 -0.75 4.35 4.25 1ccfA12 LEU 56 HB2 -0.17 0.04 -0.35 -0.04 1.64 1.12 1ccfA12 LEU 56 HB3 -0.18 -0.10 -0.04 -0.04 1.64 1.28 1ccfA12 LEU 56 HG -0.16 0.02 -0.25 -0.04 1.64 1.21 1ccfA12 LEU 56 HD13 -0.13 -0.04 -0.11 -0.04 0.93 0.61 1ccfA12 LEU 56 HD23 -0.20 0.04 -0.14 -0.04 0.89 0.54 1ccfA12 ASN 57 H -0.19 0.12 0.07 -0.55 8.53 7.98 1ccfA12 ASN 57 HA -0.23 -0.01 0.27 -0.75 4.76 4.04 1ccfA12 ASN 57 HB2 -0.98 0.20 -0.05 -0.04 2.88 2.01 1ccfA12 ASN 57 HB3 -0.99 -0.03 0.13 -0.04 2.79 1.86 1ccfA12 ASN 57 HD21 -0.22 0.24 -0.27 -0.04 7.03 6.75 1ccfA12 ASN 57 HD22 -0.11 -0.01 -0.00 -0.04 7.74 7.58 1ccfA12 GLN 58 H -0.06 0.04 -0.30 -0.55 8.47 7.60 1ccfA12 GLN 58 HA -0.00 0.01 0.16 -0.75 4.36 3.77 1ccfA12 GLN 58 HB2 -0.12 0.30 0.04 -0.04 2.15 2.34 1ccfA12 GLN 58 HB3 -0.01 -0.04 0.15 -0.04 2.02 2.08 1ccfA12 GLN 58 HG2 -0.01 0.00 -0.04 -0.04 2.40 2.31 1ccfA12 GLN 58 HG3 -0.06 -0.10 -0.29 -0.04 2.39 1.90 1ccfA12 GLN 58 HE21 0.01 0.00 -0.01 -0.04 6.97 6.94 1ccfA12 GLN 58 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 1ccfA12 GLY 59 H -0.06 0.01 -0.40 -0.55 8.43 7.44 1ccfA12 GLY 59 HA2 0.01 0.01 0.48 -0.51 4.01 4.00 1ccfA12 GLY 59 HA3 -0.01 0.01 0.16 -0.51 4.01 3.66 1ccfA12 HIS 60 H 0.13 0.61 0.28 -0.55 8.41 8.89 1ccfA12 HIS 60 HA 0.02 0.10 0.44 -0.75 4.63 4.43 1ccfA12 HIS 60 HB2 0.03 0.05 0.08 -0.04 3.26 3.38 1ccfA12 HIS 60 HB3 0.03 -0.09 0.06 -0.04 3.20 3.16 1ccfA12 HIS 60 HD2 0.02 0.01 -0.02 -0.04 6.97 6.94 1ccfA12 HIS 60 HE1 0.02 0.02 -0.08 -0.04 7.75 7.67 1ccfA12 CYS 61 H 0.07 0.18 0.11 -0.55 8.50 8.31 1ccfA12 CYS 61 HA 0.16 0.26 1.12 -0.75 4.58 5.38 1ccfA12 CYS 61 HB2 0.07 -0.03 -0.01 -0.04 2.97 2.96 1ccfA12 CYS 61 HB3 0.07 0.04 -0.14 -0.04 2.97 2.89 1ccfA12 LYS 62 H 0.15 0.48 0.17 -0.55 8.42 8.66 1ccfA12 LYS 62 HA 0.13 0.21 0.74 -0.75 4.32 4.64 1ccfA12 LYS 62 HB2 0.06 0.04 0.14 -0.04 1.87 2.07 1ccfA12 LYS 62 HB3 0.06 0.02 0.09 -0.04 1.79 1.92 1ccfA12 LYS 62 HG2 0.06 -0.05 -0.12 -0.04 1.46 1.32 1ccfA12 LYS 62 HG3 -0.00 0.01 -0.02 -0.04 1.46 1.41 1ccfA12 LYS 62 HD2 0.08 0.00 0.02 -0.04 1.69 1.75 1ccfA12 LYS 62 HD3 0.19 0.05 0.00 -0.04 1.68 1.89 1ccfA12 LYS 62 HE2 0.16 0.01 -0.01 -0.04 2.99 3.10 1ccfA12 LYS 62 HE3 0.06 -0.01 -0.05 -0.04 2.99 2.95 1ccfA12 GLY 64 H 0.08 0.25 0.04 -0.55 8.43 8.25 1ccfA12 GLY 64 HA2 0.03 -0.08 0.07 -0.51 4.01 3.52 1ccfA12 GLY 64 HA3 0.03 -0.08 0.20 -0.51 4.01 3.66 1ccfA12 ILE 65 H 0.02 0.12 0.05 -0.55 8.25 7.89 1ccfA12 ILE 65 HA 0.02 0.14 0.75 -0.75 4.18 4.34 1ccfA12 ILE 65 HB 0.01 -0.02 0.24 -0.04 1.89 2.08 1ccfA12 ILE 65 HG12 0.01 -0.05 0.05 -0.04 1.49 1.47 1ccfA12 ILE 65 HG13 0.01 0.02 0.04 -0.04 1.21 1.24 1ccfA12 ILE 65 HG23 0.01 0.01 -0.02 -0.04 0.93 0.89 1ccfA12 ILE 65 HD13 0.01 0.03 -0.06 -0.04 0.88 0.82 1ccfA12 GLY 66 H 0.03 0.34 0.11 -0.55 8.43 8.36 1ccfA12 GLY 66 HA2 0.04 0.00 0.33 -0.51 4.01 3.87 1ccfA12 GLY 66 HA3 0.03 0.11 0.50 -0.51 4.01 4.14 1ccfA12 ASP 67 H 0.02 0.52 -0.23 -0.55 8.40 8.16 1ccfA12 ASP 67 HA 0.07 0.15 0.79 -0.75 4.63 4.90 1ccfA12 ASP 67 HB2 -0.03 0.01 0.08 -0.04 2.71 2.73 1ccfA12 ASP 67 HB3 -0.04 -0.03 -0.11 -0.04 2.70 2.49 1ccfA12 TYR 68 H -0.32 0.20 0.10 -0.55 8.29 7.72 1ccfA12 TYR 68 HA 0.01 0.24 0.68 -0.75 4.56 4.74 1ccfA12 TYR 68 HB2 0.02 -0.00 -0.25 -0.04 3.06 2.79 1ccfA12 TYR 68 HB3 0.01 -0.04 -0.43 -0.04 2.98 2.48 1ccfA12 TYR 68 HD2 0.01 -0.00 -0.26 -0.04 7.15 6.86 1ccfA12 TYR 68 HE2 0.00 0.02 -0.07 -0.04 6.85 6.76 1ccfA12 THR 69 H 0.14 0.51 0.18 -0.55 8.28 8.56 1ccfA12 THR 69 HA -0.08 0.20 1.04 -0.75 4.39 4.80 1ccfA12 THR 69 HB -0.00 0.03 -0.03 -0.04 4.32 4.27 1ccfA12 THR 69 HG23 -0.05 0.00 -0.19 -0.04 1.22 0.94 1ccfA12 CYS 70 H 0.04 0.18 0.16 -0.55 8.50 8.34 1ccfA12 CYS 70 HA 0.12 0.21 0.93 -0.75 4.58 5.09 1ccfA12 CYS 70 HB2 0.08 0.11 0.23 -0.04 2.97 3.34 1ccfA12 CYS 70 HB3 0.07 0.01 -0.09 -0.04 2.97 2.92 1ccfA12 THR 71 H 0.09 0.51 0.16 -0.55 8.28 8.49 1ccfA12 THR 71 HA 0.02 0.14 0.92 -0.75 4.39 4.72 1ccfA12 THR 71 HB -0.08 0.06 -0.02 -0.04 4.32 4.23 1ccfA12 THR 71 HG23 -0.04 -0.00 -0.08 -0.04 1.22 1.06 1ccfA12 CYS 72 H 0.05 0.11 0.12 -0.55 8.50 8.23 1ccfA12 CYS 72 HA 0.08 0.03 0.39 -0.75 4.58 4.32 1ccfA12 CYS 72 HB2 0.10 0.03 0.08 -0.04 2.97 3.14 1ccfA12 CYS 72 HB3 0.18 0.03 -0.03 -0.04 2.97 3.10 1ccfA12 ALA 73 H 0.16 0.16 0.17 -0.55 8.40 8.34 1ccfA12 ALA 73 HA 0.10 0.08 0.45 -0.75 4.34 4.21 1ccfA12 ALA 73 HB3 0.20 0.04 0.10 -0.04 1.41 1.70 1ccfA12 GLU 74 H 0.07 0.11 0.14 -0.55 8.60 8.37 1ccfA12 GLU 74 HA 0.04 0.08 0.57 -0.75 4.29 4.23 1ccfA12 GLU 74 HB2 0.03 0.00 0.16 -0.04 2.09 2.24 1ccfA12 GLU 74 HB3 0.03 -0.01 0.22 -0.04 1.99 2.19 1ccfA12 GLU 74 HG2 -0.00 0.02 -0.12 -0.04 2.34 2.20 1ccfA12 GLU 74 HG3 0.01 0.01 0.03 -0.04 2.34 2.34 1ccfA12 GLY 75 H 0.02 0.28 0.16 -0.55 8.43 8.34 1ccfA12 GLY 75 HA2 -0.15 -0.02 0.38 -0.51 4.01 3.71 1ccfA12 GLY 75 HA3 -0.21 0.14 0.43 -0.51 4.01 3.87 1ccfA12 PHE 76 H 0.21 0.47 0.09 -0.55 8.34 8.56 1ccfA12 PHE 76 HA 0.05 0.16 0.89 -0.75 4.62 4.97 1ccfA12 PHE 76 HB2 0.03 -0.11 0.07 -0.04 3.15 3.10 1ccfA12 PHE 76 HB3 0.03 0.10 0.02 -0.04 3.06 3.18 1ccfA12 PHE 76 HD2 0.02 0.05 -0.15 -0.04 7.28 7.16 1ccfA12 PHE 76 HE2 0.01 -0.04 -0.06 -0.04 7.38 7.25 1ccfA12 PHE 76 HZ 0.01 -0.06 -0.04 -0.04 7.32 7.20 1ccfA12 GLU 77 H 0.26 0.70 0.21 -0.55 8.60 9.22 1ccfA12 GLU 77 HA 0.13 0.17 0.88 -0.75 4.29 4.71 1ccfA12 GLU 77 HB2 0.08 0.08 -0.29 -0.04 2.09 1.92 1ccfA12 GLU 77 HB3 0.12 -0.01 -0.08 -0.04 1.99 1.98 1ccfA12 GLU 77 HG2 0.09 -0.06 -0.23 -0.04 2.34 2.10 1ccfA12 GLU 77 HG3 0.07 0.02 0.04 -0.04 2.34 2.42 1ccfA12 GLY 78 H 0.11 0.27 0.13 -0.55 8.43 8.40 1ccfA12 GLY 78 HA2 0.20 0.10 0.43 -0.51 4.01 4.23 1ccfA12 GLY 78 HA3 0.23 0.01 0.76 -0.51 4.01 4.50 1ccfA12 LYS 79 H 0.12 0.20 0.18 -0.55 8.42 8.37 1ccfA12 LYS 79 HA 0.04 0.11 0.45 -0.75 4.32 4.17 1ccfA12 LYS 79 HB2 0.05 0.02 0.18 -0.04 1.87 2.09 1ccfA12 LYS 79 HB3 0.04 -0.08 0.08 -0.04 1.79 1.79 1ccfA12 LYS 79 HG2 0.04 0.06 -0.16 -0.04 1.46 1.35 1ccfA12 LYS 79 HG3 0.02 0.01 0.08 -0.04 1.46 1.53 1ccfA12 LYS 79 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 1ccfA12 LYS 79 HD3 0.03 0.04 -0.01 -0.04 1.68 1.70 1ccfA12 LYS 79 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 1ccfA12 LYS 79 HE3 0.03 -0.04 0.05 -0.04 2.99 2.99 1ccfA12 ASN 80 H 0.01 -0.04 -0.23 -0.55 8.53 7.72 1ccfA12 ASN 80 HA 0.01 0.28 0.88 -0.75 4.76 5.18 1ccfA12 ASN 80 HB2 -0.08 -0.10 -0.05 -0.04 2.88 2.62 1ccfA12 ASN 80 HB3 -0.09 -0.08 0.14 -0.04 2.79 2.72 1ccfA12 ASN 80 HD21 -0.08 -0.03 -0.04 -0.04 7.03 6.83 1ccfA12 ASN 80 HD22 -0.03 0.03 -0.01 -0.04 7.74 7.69 1ccfA12 CYS 81 H 0.04 -0.08 -0.49 -0.55 8.50 7.43 1ccfA12 CYS 81 HA 0.12 -0.05 -0.19 -0.75 4.58 3.70 1ccfA12 CYS 81 HB2 -0.11 0.37 0.39 -0.04 2.97 3.57 1ccfA12 CYS 81 HB3 0.04 -0.06 0.02 -0.04 2.97 2.94 1ccfA12 GLU 82 H -0.10 -0.13 -0.12 -0.55 8.60 7.70 1ccfA12 GLU 82 HA -0.17 0.10 0.21 -0.75 4.29 3.68 1ccfA12 GLU 82 HB2 -0.27 -0.05 0.02 -0.04 2.09 1.75 1ccfA12 GLU 82 HB3 -0.81 -0.01 0.03 -0.04 1.99 1.15 1ccfA12 GLU 82 HG2 -0.31 0.03 -0.01 -0.04 2.34 2.00 1ccfA12 GLU 82 HG3 -0.20 0.01 0.01 -0.04 2.34 2.12 1ccfA12 PHE 83 H -0.00 0.09 -0.08 -0.55 8.34 7.79 1ccfA12 PHE 83 HA 0.07 0.10 0.56 -0.75 4.62 4.60 1ccfA12 PHE 83 HB2 0.06 0.17 0.15 -0.04 3.15 3.49 1ccfA12 PHE 83 HB3 0.04 0.06 0.06 -0.04 3.06 3.18 1ccfA12 PHE 83 HD2 0.03 0.06 0.10 -0.04 7.28 7.43 1ccfA12 PHE 83 HE2 0.02 -0.03 0.03 -0.04 7.38 7.36 1ccfA12 PHE 83 HZ 0.01 0.01 0.01 -0.04 7.32 7.32 1ccfA12 SER 84 H 0.20 0.14 0.23 -0.55 8.46 8.48 1ccfA12 SER 84 HA -0.01 0.25 1.07 -0.75 4.49 5.05 1ccfA12 SER 84 HB2 -0.20 0.02 0.06 -0.04 3.95 3.78 1ccfA12 SER 84 HB3 0.09 0.08 -0.00 -0.04 3.93 4.06 1ccfA12 THR 85 H -0.17 0.62 0.25 -0.55 8.28 8.43 1ccfA12 THR 85 HA -0.01 0.14 0.60 -0.75 4.39 4.36 1ccfA12 THR 85 HB -0.04 -0.04 0.18 -0.04 4.32 4.38 1ccfA12 THR 85 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.09 1ccfA12 ARG 86 H -0.04 0.08 -0.98 -0.55 8.46 6.97 1ccfA12 ARG 86 HA -0.05 0.15 0.33 -0.75 4.34 4.02 1ccfA12 ARG 86 HB2 -0.05 -0.01 -0.01 -0.04 1.90 1.79 1ccfA12 ARG 86 HB3 -0.01 0.02 0.03 -0.04 1.80 1.80 1ccfA12 ARG 86 HG2 -0.01 0.01 0.03 -0.04 1.67 1.66 1ccfA12 ARG 86 HG3 -0.03 0.02 0.02 -0.04 1.67 1.64 1ccfA12 ARG 86 HD2 -0.01 -0.00 0.00 -0.04 3.22 3.17 1ccfA12 ARG 86 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19