============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 10 0.840 -11.614 5.740 2.745 -99.200 -91.000 TYR 20 0.840 2.714 2.472 -4.063 -99.200 -91.000 PHE 24 1.000 8.119 1.561 2.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1by6A1 ALA 44 HA 0.00 -0.06 0.18 -0.75 4.34 3.71 1by6A1 ALA 44 HB3 0.00 -0.00 0.02 -0.04 1.41 1.39 1by6A1 VAL 45 H 0.00 0.16 -0.02 -0.55 8.24 7.84 1by6A1 VAL 45 HA 0.00 0.16 0.91 -0.75 4.13 4.45 1by6A1 VAL 45 HB 0.00 0.02 0.19 -0.04 2.12 2.29 1by6A1 VAL 45 HG13 0.00 -0.02 0.02 -0.04 0.97 0.94 1by6A1 VAL 45 HG23 0.00 0.02 -0.17 -0.04 0.95 0.76 1by6A1 ASP 46 H 0.00 0.25 -0.13 -0.55 8.40 7.98 1by6A1 ASP 46 HA 0.01 0.24 0.73 -0.75 4.63 4.86 1by6A1 ASP 46 HB2 0.01 -0.06 -0.15 -0.04 2.71 2.46 1by6A1 ASP 46 HB3 0.01 0.05 -0.05 -0.04 2.70 2.66 1by6A1 GLU 47 H 0.00 0.04 -0.07 -0.55 8.60 8.02 1by6A1 GLU 47 HA 0.00 0.07 0.33 -0.75 4.29 3.94 1by6A1 GLU 47 HB2 0.00 0.06 0.13 -0.04 2.09 2.24 1by6A1 GLU 47 HB3 0.00 -0.19 0.12 -0.04 1.99 1.89 1by6A1 GLU 47 HG2 0.00 0.01 0.00 -0.04 2.34 2.31 1by6A1 GLU 47 HG3 0.00 -0.01 -0.20 -0.04 2.34 2.10 1by6A1 LYS 48 H 0.01 -0.09 -0.14 -0.55 8.42 7.65 1by6A1 LYS 48 HA 0.01 0.30 0.76 -0.75 4.32 4.64 1by6A1 LYS 48 HB2 0.01 -0.10 0.05 -0.04 1.87 1.79 1by6A1 LYS 48 HB3 0.01 -0.09 -0.05 -0.04 1.79 1.62 1by6A1 LYS 48 HG2 0.00 -0.03 -0.50 -0.04 1.46 0.89 1by6A1 LYS 48 HG3 0.00 -0.02 -0.07 -0.04 1.46 1.33 1by6A1 LYS 48 HD2 0.01 -0.06 0.08 -0.04 1.69 1.68 1by6A1 LYS 48 HD3 0.00 0.27 0.07 -0.04 1.68 1.99 1by6A1 LYS 48 HE2 0.00 0.03 -0.00 -0.04 2.99 2.98 1by6A1 LYS 48 HE3 0.00 -0.06 -0.01 -0.04 2.99 2.88 1by6A1 LEU 49 H 0.01 -0.02 0.05 -0.55 8.37 7.86 1by6A1 LEU 49 HA 0.01 -0.02 0.30 -0.75 4.35 3.89 1by6A1 LEU 49 HB2 0.02 -0.05 -0.55 -0.04 1.64 1.01 1by6A1 LEU 49 HB3 0.03 0.12 0.18 -0.04 1.64 1.92 1by6A1 LEU 49 HG 0.01 0.08 0.04 -0.04 1.64 1.73 1by6A1 LEU 49 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 1by6A1 LEU 49 HD23 0.01 -0.05 -0.03 -0.04 0.89 0.78 1by6A1 ARG 50 H 0.01 -0.07 -0.33 -0.55 8.46 7.53 1by6A1 ARG 50 HA 0.02 -0.10 0.35 -0.75 4.34 3.86 1by6A1 ARG 50 HB2 0.01 -0.01 -0.06 -0.04 1.90 1.80 1by6A1 ARG 50 HB3 0.03 0.31 -0.30 -0.04 1.80 1.80 1by6A1 ARG 50 HG2 0.11 0.04 -0.02 -0.04 1.67 1.75 1by6A1 ARG 50 HG3 0.07 -0.20 -0.22 -0.04 1.67 1.28 1by6A1 ARG 50 HD2 0.06 -0.03 0.01 -0.04 3.22 3.22 1by6A1 ARG 50 HD3 0.02 0.02 0.03 -0.04 3.22 3.25 1by6A1 ASP 51 H 0.02 0.04 0.11 -0.55 8.40 8.03 1by6A1 ASP 51 HA 0.03 0.31 0.62 -0.75 4.63 4.84 1by6A1 ASP 51 HB2 0.01 -0.03 0.09 -0.04 2.71 2.74 1by6A1 ASP 51 HB3 0.01 -0.05 0.03 -0.04 2.70 2.65 1by6A1 LEU 52 H 0.04 -0.03 -0.03 -0.55 8.37 7.80 1by6A1 LEU 52 HA 0.02 0.10 0.32 -0.75 4.35 4.03 1by6A1 LEU 52 HB2 0.04 -0.02 0.13 -0.04 1.64 1.75 1by6A1 LEU 52 HB3 0.08 -0.08 0.10 -0.04 1.64 1.70 1by6A1 LEU 52 HG 0.02 0.02 0.02 -0.04 1.64 1.67 1by6A1 LEU 52 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 1by6A1 LEU 52 HD23 0.06 0.01 -0.22 -0.04 0.89 0.69 1by6A1 TYR 53 H 0.17 0.09 -0.18 -0.55 8.29 7.82 1by6A1 TYR 53 HA -0.00 0.01 0.38 -0.75 4.56 4.20 1by6A1 TYR 53 HB2 -0.00 -0.07 0.08 -0.04 3.06 3.03 1by6A1 TYR 53 HB3 -0.00 0.17 -0.04 -0.04 2.98 3.06 1by6A1 TYR 53 HD2 0.00 0.02 -0.01 -0.04 7.15 7.11 1by6A1 TYR 53 HE2 0.00 0.01 0.01 -0.04 6.85 6.84 1by6A1 SER 54 H 0.06 0.10 -1.17 -0.55 8.46 6.91 1by6A1 SER 54 HA -0.03 0.07 0.85 -0.75 4.49 4.62 1by6A1 SER 54 HB2 0.06 0.03 0.01 -0.04 3.95 4.01 1by6A1 SER 54 HB3 0.04 0.07 0.27 -0.04 3.93 4.27 1by6A1 LYS 55 H -0.08 -0.06 -0.04 -0.55 8.42 7.69 1by6A1 LYS 55 HA -0.03 0.07 0.46 -0.75 4.32 4.07 1by6A1 LYS 55 HB2 -0.02 0.37 0.01 -0.04 1.87 2.19 1by6A1 LYS 55 HB3 -0.03 0.01 -0.10 -0.04 1.79 1.62 1by6A1 LYS 55 HG2 -0.04 -0.05 -0.07 -0.04 1.46 1.27 1by6A1 LYS 55 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.44 1by6A1 LYS 55 HD2 -0.03 -0.03 -0.04 -0.04 1.69 1.55 1by6A1 LYS 55 HD3 -0.02 0.03 -0.05 -0.04 1.68 1.59 1by6A1 LYS 55 HE2 -0.05 -0.04 -0.17 -0.04 2.99 2.69 1by6A1 LYS 55 HE3 -0.05 -0.02 -0.20 -0.04 2.99 2.68 1by6A1 SER 56 H -0.09 0.08 0.18 -0.55 8.46 8.08 1by6A1 SER 56 HA -0.07 0.24 0.97 -0.75 4.49 4.87 1by6A1 SER 56 HB2 -0.09 0.06 0.01 -0.04 3.95 3.88 1by6A1 SER 56 HB3 -0.08 0.07 -0.05 -0.04 3.93 3.83 1by6A1 THR 57 H -0.15 0.08 0.20 -0.55 8.28 7.85 1by6A1 THR 57 HA -0.11 0.12 0.40 -0.75 4.39 4.04 1by6A1 THR 57 HB -0.38 -0.02 0.22 -0.04 4.32 4.10 1by6A1 THR 57 HG23 -0.45 -0.02 -0.03 -0.04 1.22 0.68 1by6A1 ALA 58 H -0.10 -0.10 -0.82 -0.55 8.40 6.84 1by6A1 ALA 58 HA -0.05 0.03 0.24 -0.75 4.34 3.82 1by6A1 ALA 58 HB3 -0.04 -0.01 -0.12 -0.04 1.41 1.20 1by6A1 ALA 59 H -0.03 0.38 -0.64 -0.55 8.40 7.56 1by6A1 ALA 59 HA 0.03 0.11 0.20 -0.75 4.34 3.92 1by6A1 ALA 59 HB3 0.02 -0.00 -0.01 -0.04 1.41 1.37 1by6A1 MET 60 H -0.00 0.10 -0.09 -0.55 8.47 7.92 1by6A1 MET 60 HA 0.01 0.18 0.58 -0.75 4.52 4.53 1by6A1 MET 60 HB2 -0.01 0.05 0.03 -0.04 2.15 2.18 1by6A1 MET 60 HB3 -0.01 -0.12 0.14 -0.04 2.03 2.00 1by6A1 MET 60 HG2 -0.01 0.02 -0.28 -0.04 2.63 2.32 1by6A1 MET 60 HG3 -0.01 0.03 -0.04 -0.04 2.56 2.49 1by6A1 MET 60 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 1by6A1 SER 61 H 0.00 0.17 0.12 -0.55 8.46 8.21 1by6A1 SER 61 HA -0.00 0.03 0.31 -0.75 4.49 4.08 1by6A1 SER 61 HB2 0.08 0.09 0.02 -0.04 3.95 4.09 1by6A1 SER 61 HB3 0.02 0.01 0.09 -0.04 3.93 4.00 1by6A1 THR 62 H 0.01 0.01 -0.78 -0.55 8.28 6.97 1by6A1 THR 62 HA 0.01 0.03 0.21 -0.75 4.39 3.89 1by6A1 THR 62 HB -0.16 0.18 -0.30 -0.04 4.32 4.00 1by6A1 THR 62 HG23 -0.26 0.00 0.18 -0.04 1.22 1.10 1by6A1 TYR 63 H 0.08 0.78 -0.61 -0.55 8.29 7.98 1by6A1 TYR 63 HA -0.17 0.04 0.63 -0.75 4.56 4.31 1by6A1 TYR 63 HB2 -0.09 0.07 -0.08 -0.04 3.06 2.91 1by6A1 TYR 63 HB3 -0.05 -0.02 0.09 -0.04 2.98 2.96 1by6A1 TYR 63 HD2 -0.05 0.04 -0.23 -0.04 7.15 6.86 1by6A1 TYR 63 HE2 -0.03 0.07 -0.07 -0.04 6.85 6.78 1by6A1 THR 64 H 0.09 0.21 -0.26 -0.55 8.28 7.77 1by6A1 THR 64 HA 0.11 0.15 0.57 -0.75 4.39 4.47 1by6A1 THR 64 HB 0.15 -0.09 0.09 -0.04 4.32 4.43 1by6A1 THR 64 HG23 0.07 0.02 0.01 -0.04 1.22 1.28 1by6A1 GLY 65 H 0.17 -0.02 0.02 -0.55 8.43 8.05 1by6A1 GLY 65 HA2 0.09 0.24 0.83 -0.51 4.01 4.66 1by6A1 GLY 65 HA3 0.08 -0.04 0.32 -0.51 4.01 3.87 1by6A1 ILE 66 H 0.11 0.04 0.04 -0.55 8.25 7.89 1by6A1 ILE 66 HA -0.59 0.10 0.31 -0.75 4.18 3.24 1by6A1 ILE 66 HB 0.03 0.33 -0.09 -0.04 1.89 2.13 1by6A1 ILE 66 HG12 -0.07 -0.04 0.10 -0.04 1.49 1.44 1by6A1 ILE 66 HG13 0.01 0.03 0.06 -0.04 1.21 1.28 1by6A1 ILE 66 HG23 0.02 -0.03 -0.10 -0.04 0.93 0.79 1by6A1 ILE 66 HD13 0.03 -0.01 0.02 -0.04 0.88 0.89 1by6A1 PHE 67 H -0.36 0.20 0.10 -0.55 8.34 7.73 1by6A1 PHE 67 HA -0.11 0.18 0.97 -0.75 4.62 4.90 1by6A1 PHE 67 HB2 -0.07 0.03 0.05 -0.04 3.15 3.11 1by6A1 PHE 67 HB3 -0.09 -0.06 -0.13 -0.04 3.06 2.74 1by6A1 PHE 67 HD2 -0.08 -0.15 -0.01 -0.04 7.28 7.00 1by6A1 PHE 67 HE2 -0.04 -0.06 0.06 -0.04 7.38 7.30 1by6A1 PHE 67 HZ -0.03 -0.01 0.09 -0.04 7.32 7.32 1by6A1 THR 68 H -0.09 0.28 0.15 -0.55 8.28 8.07 1by6A1 THR 68 HA -0.23 0.09 0.64 -0.75 4.39 4.13 1by6A1 THR 68 HB -0.15 -0.02 0.02 -0.04 4.32 4.12 1by6A1 THR 68 HG23 -0.50 0.01 -0.31 -0.04 1.22 0.37 1by6A1 ASP 69 H -0.05 0.14 0.08 -0.55 8.40 8.02 1by6A1 ASP 69 HA -0.01 0.07 0.28 -0.75 4.63 4.21 1by6A1 ASP 69 HB2 -0.02 0.00 -0.18 -0.04 2.71 2.47 1by6A1 ASP 69 HB3 -0.02 0.22 -0.10 -0.04 2.70 2.76 1by6A1 GLN 70 H 0.00 0.16 0.07 -0.55 8.47 8.15 1by6A1 GLN 70 HA 0.01 0.08 0.32 -0.75 4.36 4.02 1by6A1 GLN 70 HB2 0.01 0.17 -0.15 -0.04 2.15 2.14 1by6A1 GLN 70 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1by6A1 GLN 70 HG2 -0.00 -0.05 -0.06 -0.04 2.40 2.25 1by6A1 GLN 70 HG3 0.00 0.05 -0.01 -0.04 2.39 2.39 1by6A1 GLN 70 HE21 0.00 0.02 0.01 -0.04 6.97 6.96 1by6A1 GLN 70 HE22 0.00 0.02 0.02 -0.04 7.69 7.69 1by6A1 VAL 71 H 0.02 0.26 0.30 -0.55 8.24 8.26 1by6A1 VAL 71 HA 0.02 0.01 0.32 -0.75 4.13 3.73 1by6A1 VAL 71 HB 0.07 0.08 0.08 -0.04 2.12 2.31 1by6A1 VAL 71 HG13 0.06 -0.00 -0.10 -0.04 0.97 0.88 1by6A1 VAL 71 HG23 0.03 -0.00 0.10 -0.04 0.95 1.04 1by6A1 LEU 72 H 0.04 0.32 -1.28 -0.55 8.37 6.90 1by6A1 LEU 72 HA 0.05 0.16 0.63 -0.75 4.35 4.44 1by6A1 LEU 72 HB2 0.07 -0.00 -0.16 -0.04 1.64 1.52 1by6A1 LEU 72 HB3 0.03 -0.06 -0.03 -0.04 1.64 1.54 1by6A1 LEU 72 HG 0.15 0.05 -0.04 -0.04 1.64 1.76 1by6A1 LEU 72 HD13 0.05 0.00 0.02 -0.04 0.93 0.97 1by6A1 LEU 72 HD23 0.04 -0.00 0.09 -0.04 0.89 0.99 1by6A1 SER 73 H 0.02 0.81 -0.41 -0.55 8.46 8.33 1by6A1 SER 73 HA 0.01 0.10 0.65 -0.75 4.49 4.49 1by6A1 SER 73 HB2 0.01 0.03 0.11 -0.04 3.95 4.05 1by6A1 SER 73 HB3 0.01 -0.15 -0.35 -0.04 3.93 3.39 1by6A1 VAL 74 H 0.01 0.20 -0.03 -0.55 8.24 7.86 1by6A1 VAL 74 HA 0.00 0.22 0.79 -0.75 4.13 4.40 1by6A1 VAL 74 HB 0.01 0.07 -0.01 -0.04 2.12 2.15 1by6A1 VAL 74 HG13 0.00 -0.00 0.06 -0.04 0.97 0.99 1by6A1 VAL 74 HG23 0.01 0.05 -0.30 -0.04 0.95 0.66 1by6A1 LEU 75 H 0.01 0.08 -0.02 -0.55 8.37 7.89 1by6A1 LEU 75 HA 0.00 0.18 0.54 -0.75 4.35 4.32 1by6A1 LEU 75 HB2 0.01 0.02 0.07 -0.04 1.64 1.70 1by6A1 LEU 75 HB3 0.00 0.02 0.01 -0.04 1.64 1.64 1by6A1 LEU 75 HG 0.00 0.04 -0.01 -0.04 1.64 1.64 1by6A1 LEU 75 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 1by6A1 LEU 75 HD23 -0.00 0.02 0.02 -0.04 0.89 0.88 1by6A1 LYS 76 H 0.00 0.10 -0.18 -0.55 8.42 7.80 1by6A1 LYS 76 HA 0.00 0.08 0.60 -0.75 4.32 4.24 1by6A1 LYS 76 HB2 0.00 0.00 0.01 -0.04 1.87 1.85 1by6A1 LYS 76 HB3 0.00 0.07 0.12 -0.04 1.79 1.95 1by6A1 LYS 76 HG2 0.00 0.04 -0.00 -0.04 1.46 1.46 1by6A1 LYS 76 HG3 0.00 -0.07 -0.14 -0.04 1.46 1.20 1by6A1 LYS 76 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.63 1by6A1 LYS 76 HD3 0.00 0.03 -0.00 -0.04 1.68 1.67 1by6A1 LYS 76 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1by6A1 LYS 76 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1by6A1 GLY 77 H 0.00 0.20 -0.93 -0.55 8.43 7.15 1by6A1 GLY 77 HA2 0.00 0.13 0.50 -0.51 4.01 4.13 1by6A1 GLY 77 HA3 0.00 0.07 0.20 -0.51 4.01 3.77 1by6A1 GLU 78 H 0.00 0.02 -0.26 -0.55 8.60 7.81 1by6A1 GLU 78 HA -0.00 0.09 0.26 -0.75 4.29 3.89 1by6A1 GLU 78 HB2 -0.00 0.28 -0.13 -0.04 2.09 2.19 1by6A1 GLU 78 HB3 -0.00 -0.04 -0.15 -0.04 1.99 1.76 1by6A1 GLU 78 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.33 1by6A1 GLU 78 HG3 -0.00 -0.02 0.17 -0.04 2.34 2.45 1by6A1 GLU 79 H -0.00 0.03 -0.02 -0.55 8.60 8.06 1by6A1 GLU 79 HA -0.00 0.22 0.65 -0.75 4.29 4.40 1by6A1 GLU 79 HB2 -0.00 0.04 -0.06 -0.04 2.09 2.03 1by6A1 GLU 79 HB3 -0.00 0.29 0.15 -0.04 1.99 2.38 1by6A1 GLU 79 HG2 -0.00 -0.03 0.06 -0.04 2.34 2.32 1by6A1 GLU 79 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.35