============================================================================= 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 -13.754 -0.119 3.526 -99.200 -91.000 TYR 20 0.840 3.726 -6.972 -2.491 -99.200 -91.000 PHE 24 1.000 8.273 -1.064 -2.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1by6A9 ALA 44 HA -0.00 -0.06 0.18 -0.75 4.34 3.70 1by6A9 ALA 44 HB3 0.00 -0.00 0.03 -0.04 1.41 1.40 1by6A9 VAL 45 H -0.01 0.16 -0.02 -0.55 8.24 7.82 1by6A9 VAL 45 HA -0.01 0.16 0.91 -0.75 4.13 4.44 1by6A9 VAL 45 HB -0.02 0.02 0.18 -0.04 2.12 2.26 1by6A9 VAL 45 HG13 -0.02 -0.01 0.01 -0.04 0.97 0.91 1by6A9 VAL 45 HG23 -0.01 0.02 -0.19 -0.04 0.95 0.72 1by6A9 ASP 46 H 0.00 0.25 -0.14 -0.55 8.40 7.97 1by6A9 ASP 46 HA 0.01 0.24 0.74 -0.75 4.63 4.86 1by6A9 ASP 46 HB2 0.01 -0.05 -0.12 -0.04 2.71 2.51 1by6A9 ASP 46 HB3 0.02 0.05 -0.03 -0.04 2.70 2.70 1by6A9 GLU 47 H 0.00 0.04 -0.08 -0.55 8.60 8.01 1by6A9 GLU 47 HA 0.01 0.08 0.34 -0.75 4.29 3.97 1by6A9 GLU 47 HB2 0.01 0.08 0.13 -0.04 2.09 2.26 1by6A9 GLU 47 HB3 0.01 -0.13 0.12 -0.04 1.99 1.94 1by6A9 GLU 47 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 1by6A9 GLU 47 HG3 0.01 -0.03 -0.20 -0.04 2.34 2.08 1by6A9 LYS 48 H 0.01 0.00 -0.16 -0.55 8.42 7.72 1by6A9 LYS 48 HA 0.05 0.26 0.71 -0.75 4.32 4.58 1by6A9 LYS 48 HB2 0.02 -0.00 -0.13 -0.04 1.87 1.71 1by6A9 LYS 48 HB3 0.03 -0.15 0.07 -0.04 1.79 1.70 1by6A9 LYS 48 HG2 0.03 -0.03 0.13 -0.04 1.46 1.56 1by6A9 LYS 48 HG3 0.02 0.14 -0.03 -0.04 1.46 1.55 1by6A9 LYS 48 HD2 0.02 -0.06 0.01 -0.04 1.69 1.62 1by6A9 LYS 48 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 1by6A9 LYS 48 HE2 0.01 0.07 -0.01 -0.04 2.99 3.03 1by6A9 LYS 48 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1by6A9 LEU 49 H 0.01 0.11 0.09 -0.55 8.37 8.04 1by6A9 LEU 49 HA 0.00 0.04 0.31 -0.75 4.35 3.95 1by6A9 LEU 49 HB2 -0.03 0.20 -0.41 -0.04 1.64 1.36 1by6A9 LEU 49 HB3 -0.06 0.05 0.13 -0.04 1.64 1.72 1by6A9 LEU 49 HG -0.02 0.01 0.03 -0.04 1.64 1.62 1by6A9 LEU 49 HD13 -0.00 0.01 -0.31 -0.04 0.93 0.58 1by6A9 LEU 49 HD23 -0.04 0.06 -0.03 -0.04 0.89 0.84 1by6A9 ARG 50 H 0.04 -0.01 -0.29 -0.55 8.46 7.65 1by6A9 ARG 50 HA 0.06 -0.02 0.28 -0.75 4.34 3.91 1by6A9 ARG 50 HB2 0.04 -0.02 -0.08 -0.04 1.90 1.81 1by6A9 ARG 50 HB3 0.06 0.31 -0.25 -0.04 1.80 1.88 1by6A9 ARG 50 HG2 0.11 0.05 0.10 -0.04 1.67 1.88 1by6A9 ARG 50 HG3 0.10 -0.17 0.10 -0.04 1.67 1.66 1by6A9 ARG 50 HD2 0.05 0.03 -0.03 -0.04 3.22 3.22 1by6A9 ARG 50 HD3 0.04 -0.01 0.00 -0.04 3.22 3.21 1by6A9 ASP 51 H 0.10 0.02 -0.17 -0.55 8.40 7.80 1by6A9 ASP 51 HA 0.50 0.14 0.32 -0.75 4.63 4.83 1by6A9 ASP 51 HB2 0.06 0.02 0.04 -0.04 2.71 2.79 1by6A9 ASP 51 HB3 0.11 0.14 0.15 -0.04 2.70 3.06 1by6A9 LEU 52 H 0.06 -0.05 -0.72 -0.55 8.37 7.11 1by6A9 LEU 52 HA -0.07 0.07 0.24 -0.75 4.35 3.83 1by6A9 LEU 52 HB2 0.01 -0.02 0.02 -0.04 1.64 1.61 1by6A9 LEU 52 HB3 0.04 0.01 -0.06 -0.04 1.64 1.58 1by6A9 LEU 52 HG -0.03 0.01 0.05 -0.04 1.64 1.63 1by6A9 LEU 52 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 1by6A9 LEU 52 HD23 0.02 0.00 -0.15 -0.04 0.89 0.71 1by6A9 TYR 53 H 0.24 0.90 -0.50 -0.55 8.29 8.38 1by6A9 TYR 53 HA 0.00 -0.06 0.36 -0.75 4.56 4.11 1by6A9 TYR 53 HB2 0.00 -0.10 0.12 -0.04 3.06 3.04 1by6A9 TYR 53 HB3 0.00 0.23 0.18 -0.04 2.98 3.35 1by6A9 TYR 53 HD2 0.00 0.01 -0.09 -0.04 7.15 7.04 1by6A9 TYR 53 HE2 0.00 -0.05 0.01 -0.04 6.85 6.77 1by6A9 SER 54 H -0.89 0.52 -0.60 -0.55 8.46 6.94 1by6A9 SER 54 HA -0.32 -0.05 0.52 -0.75 4.49 3.89 1by6A9 SER 54 HB2 -0.90 0.19 0.15 -0.04 3.95 3.35 1by6A9 SER 54 HB3 -0.30 0.00 0.21 -0.04 3.93 3.79 1by6A9 LYS 55 H -0.08 0.50 -0.44 -0.55 8.42 7.84 1by6A9 LYS 55 HA -0.05 0.21 0.80 -0.75 4.32 4.52 1by6A9 LYS 55 HB2 -0.02 0.05 0.04 -0.04 1.87 1.89 1by6A9 LYS 55 HB3 -0.01 -0.07 0.08 -0.04 1.79 1.74 1by6A9 LYS 55 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.39 1by6A9 LYS 55 HG3 -0.07 0.18 -0.13 -0.04 1.46 1.40 1by6A9 LYS 55 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.56 1by6A9 LYS 55 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 1by6A9 LYS 55 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1by6A9 LYS 55 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 1by6A9 SER 56 H -0.02 0.14 0.07 -0.55 8.46 8.10 1by6A9 SER 56 HA 0.00 0.17 0.91 -0.75 4.49 4.82 1by6A9 SER 56 HB2 0.02 -0.03 0.19 -0.04 3.95 4.09 1by6A9 SER 56 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 1by6A9 THR 57 H 0.01 0.17 0.15 -0.55 8.28 8.07 1by6A9 THR 57 HA 0.01 0.07 0.36 -0.75 4.39 4.07 1by6A9 THR 57 HB 0.04 0.00 0.16 -0.04 4.32 4.49 1by6A9 THR 57 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.03 1by6A9 ALA 58 H -0.02 -0.06 -1.02 -0.55 8.40 6.76 1by6A9 ALA 58 HA -0.01 0.08 0.35 -0.75 4.34 4.00 1by6A9 ALA 58 HB3 -0.03 0.01 -0.09 -0.04 1.41 1.26 1by6A9 ALA 59 H 0.01 0.60 -0.52 -0.55 8.40 7.94 1by6A9 ALA 59 HA 0.02 -0.07 0.25 -0.75 4.34 3.78 1by6A9 ALA 59 HB3 0.04 0.00 -0.13 -0.04 1.41 1.28 1by6A9 MET 60 H 0.02 0.17 -0.18 -0.55 8.47 7.93 1by6A9 MET 60 HA 0.05 0.21 0.14 -0.75 4.52 4.16 1by6A9 MET 60 HB2 0.01 0.33 0.19 -0.04 2.15 2.64 1by6A9 MET 60 HB3 0.01 -0.20 0.21 -0.04 2.03 2.00 1by6A9 MET 60 HG2 0.01 -0.02 0.03 -0.04 2.63 2.60 1by6A9 MET 60 HG3 0.02 -0.04 -0.29 -0.04 2.56 2.21 1by6A9 MET 60 HE3 0.02 -0.02 0.01 -0.04 2.10 2.06 1by6A9 SER 61 H 0.00 0.09 -0.08 -0.55 8.46 7.92 1by6A9 SER 61 HA -0.07 -0.02 0.32 -0.75 4.49 3.97 1by6A9 SER 61 HB2 -0.03 -0.07 0.06 -0.04 3.95 3.87 1by6A9 SER 61 HB3 -0.08 0.03 0.04 -0.04 3.93 3.88 1by6A9 THR 62 H 0.02 0.01 -0.24 -0.55 8.28 7.52 1by6A9 THR 62 HA 0.04 -0.07 0.33 -0.75 4.39 3.94 1by6A9 THR 62 HB 0.08 0.23 0.08 -0.04 4.32 4.67 1by6A9 THR 62 HG23 0.13 -0.01 -0.08 -0.04 1.22 1.23 1by6A9 TYR 63 H 0.16 0.61 -0.77 -0.55 8.29 7.74 1by6A9 TYR 63 HA 0.23 -0.09 0.56 -0.75 4.56 4.51 1by6A9 TYR 63 HB2 0.06 -0.05 -0.44 -0.04 3.06 2.60 1by6A9 TYR 63 HB3 0.05 0.04 0.12 -0.04 2.98 3.15 1by6A9 TYR 63 HD2 0.05 0.02 -0.21 -0.04 7.15 6.96 1by6A9 TYR 63 HE2 -0.00 0.02 -0.03 -0.04 6.85 6.80 1by6A9 THR 64 H 0.23 0.06 0.08 -0.55 8.28 8.10 1by6A9 THR 64 HA 0.12 0.09 0.53 -0.75 4.39 4.38 1by6A9 THR 64 HB 0.14 -0.25 0.18 -0.04 4.32 4.35 1by6A9 THR 64 HG23 0.04 -0.01 -0.04 -0.04 1.22 1.17 1by6A9 GLY 65 H 0.21 -0.12 0.08 -0.55 8.43 8.05 1by6A9 GLY 65 HA2 0.14 0.29 0.83 -0.51 4.01 4.76 1by6A9 GLY 65 HA3 0.09 -0.02 0.28 -0.51 4.01 3.85 1by6A9 ILE 66 H 0.09 -0.02 0.13 -0.55 8.25 7.90 1by6A9 ILE 66 HA -0.29 0.12 0.37 -0.75 4.18 3.62 1by6A9 ILE 66 HB -0.02 0.28 -0.28 -0.04 1.89 1.84 1by6A9 ILE 66 HG12 -0.16 -0.02 0.10 -0.04 1.49 1.36 1by6A9 ILE 66 HG13 -0.11 0.04 0.09 -0.04 1.21 1.19 1by6A9 ILE 66 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.68 1by6A9 ILE 66 HD13 -0.04 -0.00 -0.01 -0.04 0.88 0.79 1by6A9 PHE 67 H 0.20 0.00 0.16 -0.55 8.34 8.15 1by6A9 PHE 67 HA -0.03 0.07 0.37 -0.75 4.62 4.28 1by6A9 PHE 67 HB2 -0.03 0.06 0.10 -0.04 3.15 3.24 1by6A9 PHE 67 HB3 -0.03 -0.01 0.19 -0.04 3.06 3.16 1by6A9 PHE 67 HD2 -0.06 -0.11 0.05 -0.04 7.28 7.13 1by6A9 PHE 67 HE2 -0.13 0.11 -0.01 -0.04 7.38 7.31 1by6A9 PHE 67 HZ -0.13 0.13 0.03 -0.04 7.32 7.31 1by6A9 THR 68 H -1.91 0.04 -0.19 -0.55 8.28 5.67 1by6A9 THR 68 HA -0.37 -0.00 0.24 -0.75 4.39 3.51 1by6A9 THR 68 HB -0.15 0.08 0.05 -0.04 4.32 4.25 1by6A9 THR 68 HG23 -0.20 -0.01 0.06 -0.04 1.22 1.02 1by6A9 ASP 69 H 0.25 -0.04 -0.76 -0.55 8.40 7.30 1by6A9 ASP 69 HA 0.04 0.14 0.55 -0.75 4.63 4.60 1by6A9 ASP 69 HB2 0.01 0.26 -0.28 -0.04 2.71 2.66 1by6A9 ASP 69 HB3 0.06 -0.08 -0.07 -0.04 2.70 2.57 1by6A9 GLN 70 H 0.03 0.21 0.06 -0.55 8.47 8.23 1by6A9 GLN 70 HA 0.02 0.06 0.38 -0.75 4.36 4.07 1by6A9 GLN 70 HB2 0.03 0.02 -0.07 -0.04 2.15 2.09 1by6A9 GLN 70 HB3 0.05 0.15 -0.12 -0.04 2.02 2.06 1by6A9 GLN 70 HG2 0.00 0.01 -0.00 -0.04 2.40 2.36 1by6A9 GLN 70 HG3 -0.00 0.03 -0.15 -0.04 2.39 2.23 1by6A9 GLN 70 HE21 -0.01 -0.00 -0.05 -0.04 6.97 6.87 1by6A9 GLN 70 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.64 1by6A9 VAL 71 H 0.04 0.43 0.39 -0.55 8.24 8.56 1by6A9 VAL 71 HA -0.00 0.06 0.46 -0.75 4.13 3.90 1by6A9 VAL 71 HB -0.09 0.04 0.20 -0.04 2.12 2.22 1by6A9 VAL 71 HG13 -0.07 -0.01 0.12 -0.04 0.97 0.96 1by6A9 VAL 71 HG23 -0.07 -0.01 0.05 -0.04 0.95 0.88 1by6A9 LEU 72 H 0.04 0.55 -0.77 -0.55 8.37 7.64 1by6A9 LEU 72 HA 0.06 0.13 0.67 -0.75 4.35 4.46 1by6A9 LEU 72 HB2 0.08 -0.10 -0.55 -0.04 1.64 1.03 1by6A9 LEU 72 HB3 0.03 0.05 0.01 -0.04 1.64 1.70 1by6A9 LEU 72 HG 0.05 -0.01 -0.00 -0.04 1.64 1.63 1by6A9 LEU 72 HD13 0.25 -0.02 -0.16 -0.04 0.93 0.95 1by6A9 LEU 72 HD23 -0.01 -0.04 -0.22 -0.04 0.89 0.58 1by6A9 SER 73 H 0.02 0.12 -0.09 -0.55 8.46 7.96 1by6A9 SER 73 HA 0.01 0.30 0.67 -0.75 4.49 4.72 1by6A9 SER 73 HB2 0.01 0.08 0.04 -0.04 3.95 4.04 1by6A9 SER 73 HB3 0.01 -0.05 -0.19 -0.04 3.93 3.65 1by6A9 VAL 74 H 0.01 0.00 -0.04 -0.55 8.24 7.66 1by6A9 VAL 74 HA 0.00 0.30 0.78 -0.75 4.13 4.45 1by6A9 VAL 74 HB 0.00 -0.07 0.07 -0.04 2.12 2.08 1by6A9 VAL 74 HG13 0.00 0.01 -0.13 -0.04 0.97 0.82 1by6A9 VAL 74 HG23 -0.00 0.04 -0.17 -0.04 0.95 0.77 1by6A9 LEU 75 H 0.01 0.02 0.05 -0.55 8.37 7.90 1by6A9 LEU 75 HA 0.01 0.09 0.36 -0.75 4.35 4.05 1by6A9 LEU 75 HB2 0.01 -0.04 0.11 -0.04 1.64 1.68 1by6A9 LEU 75 HB3 0.01 0.04 -0.06 -0.04 1.64 1.59 1by6A9 LEU 75 HG 0.01 0.02 0.01 -0.04 1.64 1.63 1by6A9 LEU 75 HD13 0.01 0.01 0.08 -0.04 0.93 0.98 1by6A9 LEU 75 HD23 0.01 0.00 0.01 -0.04 0.89 0.86 1by6A9 LYS 76 H 0.01 0.11 -0.47 -0.55 8.42 7.52 1by6A9 LYS 76 HA 0.00 0.03 0.32 -0.75 4.32 3.91 1by6A9 LYS 76 HB2 0.00 -0.05 0.10 -0.04 1.87 1.88 1by6A9 LYS 76 HB3 0.00 0.23 -0.48 -0.04 1.79 1.51 1by6A9 LYS 76 HG2 0.01 -0.08 -0.24 -0.04 1.46 1.11 1by6A9 LYS 76 HG3 0.00 0.03 -0.35 -0.04 1.46 1.10 1by6A9 LYS 76 HD2 0.00 0.01 -0.09 -0.04 1.69 1.57 1by6A9 LYS 76 HD3 0.00 0.02 -0.16 -0.04 1.68 1.51 1by6A9 LYS 76 HE2 0.00 -0.01 -0.09 -0.04 2.99 2.85 1by6A9 LYS 76 HE3 0.00 0.02 -0.11 -0.04 2.99 2.86 1by6A9 GLY 77 H 0.00 0.16 0.10 -0.55 8.43 8.14 1by6A9 GLY 77 HA2 0.00 0.03 0.33 -0.51 4.01 3.86 1by6A9 GLY 77 HA3 0.00 0.18 0.54 -0.51 4.01 4.22 1by6A9 GLU 78 H 0.00 -0.16 -0.48 -0.55 8.60 7.41 1by6A9 GLU 78 HA 0.00 0.04 0.32 -0.75 4.29 3.90 1by6A9 GLU 78 HB2 0.00 0.23 -0.11 -0.04 2.09 2.17 1by6A9 GLU 78 HB3 0.00 0.29 -0.16 -0.04 1.99 2.09 1by6A9 GLU 78 HG2 0.00 -0.05 0.09 -0.04 2.34 2.35 1by6A9 GLU 78 HG3 0.00 0.00 0.21 -0.04 2.34 2.51 1by6A9 GLU 79 H 0.00 -0.10 -0.05 -0.55 8.60 7.90 1by6A9 GLU 79 HA 0.00 0.25 0.61 -0.75 4.29 4.40 1by6A9 GLU 79 HB2 0.00 0.02 0.03 -0.04 2.09 2.10 1by6A9 GLU 79 HB3 0.00 0.09 -0.39 -0.04 1.99 1.65 1by6A9 GLU 79 HG2 0.00 -0.21 -0.11 -0.04 2.34 1.98 1by6A9 GLU 79 HG3 0.00 -0.04 0.01 -0.04 2.34 2.28