============================================================================= 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 -5.803 1.769 -0.658 -99.200 -91.000 TYR 20 0.840 3.106 -0.908 -7.267 -99.200 -91.000 PHE 24 1.000 6.996 0.876 -2.064 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1by6A15 ALA 44 HA -0.00 -0.07 0.19 -0.75 4.34 3.70 1by6A15 ALA 44 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.41 1by6A15 VAL 45 H -0.00 0.16 -0.02 -0.55 8.24 7.82 1by6A15 VAL 45 HA -0.00 0.13 0.86 -0.75 4.13 4.37 1by6A15 VAL 45 HB -0.00 0.01 0.16 -0.04 2.12 2.24 1by6A15 VAL 45 HG13 -0.00 -0.01 0.01 -0.04 0.97 0.93 1by6A15 VAL 45 HG23 -0.00 0.02 -0.32 -0.04 0.95 0.61 1by6A15 ASP 46 H -0.00 0.18 -0.03 -0.55 8.40 8.00 1by6A15 ASP 46 HA -0.00 0.24 0.90 -0.75 4.63 5.02 1by6A15 ASP 46 HB2 -0.00 -0.08 -0.06 -0.04 2.71 2.53 1by6A15 ASP 46 HB3 0.00 0.01 0.07 -0.04 2.70 2.74 1by6A15 GLU 47 H -0.00 -0.01 -0.10 -0.55 8.60 7.95 1by6A15 GLU 47 HA 0.00 0.08 0.31 -0.75 4.29 3.92 1by6A15 GLU 47 HB2 -0.00 0.01 0.05 -0.04 2.09 2.11 1by6A15 GLU 47 HB3 0.00 -0.14 0.12 -0.04 1.99 1.93 1by6A15 GLU 47 HG2 0.00 0.05 0.04 -0.04 2.34 2.39 1by6A15 GLU 47 HG3 0.00 0.03 0.05 -0.04 2.34 2.38 1by6A15 LYS 48 H 0.00 0.10 -0.02 -0.55 8.42 7.95 1by6A15 LYS 48 HA 0.00 0.17 0.61 -0.75 4.32 4.35 1by6A15 LYS 48 HB2 0.00 0.15 -0.28 -0.04 1.87 1.70 1by6A15 LYS 48 HB3 0.00 -0.06 0.04 -0.04 1.79 1.74 1by6A15 LYS 48 HG2 0.01 -0.07 -0.00 -0.04 1.46 1.35 1by6A15 LYS 48 HG3 0.01 0.10 -0.08 -0.04 1.46 1.45 1by6A15 LYS 48 HD2 0.01 0.06 0.11 -0.04 1.69 1.83 1by6A15 LYS 48 HD3 0.00 0.09 0.16 -0.04 1.68 1.90 1by6A15 LYS 48 HE2 0.00 0.05 0.01 -0.04 2.99 3.01 1by6A15 LYS 48 HE3 0.01 -0.06 0.03 -0.04 2.99 2.92 1by6A15 LEU 49 H 0.00 0.15 -0.02 -0.55 8.37 7.96 1by6A15 LEU 49 HA 0.00 0.03 0.35 -0.75 4.35 3.98 1by6A15 LEU 49 HB2 0.00 0.01 0.12 -0.04 1.64 1.73 1by6A15 LEU 49 HB3 0.00 -0.03 0.08 -0.04 1.64 1.65 1by6A15 LEU 49 HG 0.00 0.02 -0.00 -0.04 1.64 1.62 1by6A15 LEU 49 HD13 0.01 -0.01 -0.24 -0.04 0.93 0.65 1by6A15 LEU 49 HD23 0.00 -0.00 0.07 -0.04 0.89 0.92 1by6A15 ARG 50 H 0.00 0.07 -0.29 -0.55 8.46 7.70 1by6A15 ARG 50 HA 0.02 0.12 0.91 -0.75 4.34 4.64 1by6A15 ARG 50 HB2 0.01 0.04 -0.06 -0.04 1.90 1.84 1by6A15 ARG 50 HB3 0.00 0.04 0.03 -0.04 1.80 1.83 1by6A15 ARG 50 HG2 0.06 -0.18 0.05 -0.04 1.67 1.56 1by6A15 ARG 50 HG3 0.02 0.07 -0.04 -0.04 1.67 1.68 1by6A15 ARG 50 HD2 0.05 0.04 -0.74 -0.04 3.22 2.53 1by6A15 ARG 50 HD3 0.08 -0.07 -0.17 -0.04 3.22 3.02 1by6A15 ASP 51 H 0.04 -0.06 0.18 -0.55 8.40 8.01 1by6A15 ASP 51 HA 0.03 0.20 0.65 -0.75 4.63 4.75 1by6A15 ASP 51 HB2 0.01 0.12 -0.35 -0.04 2.71 2.46 1by6A15 ASP 51 HB3 0.01 -0.02 -0.03 -0.04 2.70 2.63 1by6A15 LEU 52 H 0.03 0.08 0.19 -0.55 8.37 8.12 1by6A15 LEU 52 HA 0.00 0.13 0.37 -0.75 4.35 4.10 1by6A15 LEU 52 HB2 0.01 0.05 0.20 -0.04 1.64 1.86 1by6A15 LEU 52 HB3 0.03 -0.08 0.15 -0.04 1.64 1.70 1by6A15 LEU 52 HG -0.02 0.05 0.06 -0.04 1.64 1.69 1by6A15 LEU 52 HD13 -0.02 0.01 0.01 -0.04 0.93 0.89 1by6A15 LEU 52 HD23 -0.07 0.00 -0.18 -0.04 0.89 0.60 1by6A15 TYR 53 H 0.14 0.03 -0.12 -0.55 8.29 7.79 1by6A15 TYR 53 HA -0.02 0.02 0.33 -0.75 4.56 4.13 1by6A15 TYR 53 HB2 -0.01 -0.05 0.06 -0.04 3.06 3.02 1by6A15 TYR 53 HB3 -0.01 0.04 -0.09 -0.04 2.98 2.88 1by6A15 TYR 53 HD2 -0.02 0.04 -0.06 -0.04 7.15 7.06 1by6A15 TYR 53 HE2 -0.03 0.03 -0.04 -0.04 6.85 6.78 1by6A15 SER 54 H 0.12 -0.13 -0.47 -0.55 8.46 7.43 1by6A15 SER 54 HA 0.06 0.01 0.23 -0.75 4.49 4.04 1by6A15 SER 54 HB2 0.04 -0.21 -0.06 -0.04 3.95 3.68 1by6A15 SER 54 HB3 0.03 0.07 -0.07 -0.04 3.93 3.92 1by6A15 LYS 55 H 0.05 0.30 -0.64 -0.55 8.42 7.57 1by6A15 LYS 55 HA 0.02 0.06 0.57 -0.75 4.32 4.21 1by6A15 LYS 55 HB2 0.01 -0.04 0.07 -0.04 1.87 1.86 1by6A15 LYS 55 HB3 0.00 0.09 0.22 -0.04 1.79 2.06 1by6A15 LYS 55 HG2 -0.00 0.03 -0.15 -0.04 1.46 1.29 1by6A15 LYS 55 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.39 1by6A15 LYS 55 HD2 -0.02 -0.04 0.16 -0.04 1.69 1.75 1by6A15 LYS 55 HD3 -0.02 0.16 0.14 -0.04 1.68 1.92 1by6A15 LYS 55 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.93 1by6A15 LYS 55 HE3 -0.01 -0.04 0.04 -0.04 2.99 2.93 1by6A15 SER 56 H -0.02 0.22 0.09 -0.55 8.46 8.21 1by6A15 SER 56 HA -0.05 0.01 0.38 -0.75 4.49 4.07 1by6A15 SER 56 HB2 -0.04 -0.12 -0.02 -0.04 3.95 3.73 1by6A15 SER 56 HB3 -0.01 0.25 0.26 -0.04 3.93 4.38 1by6A15 THR 57 H -0.18 0.09 0.08 -0.55 8.28 7.72 1by6A15 THR 57 HA -0.10 0.15 0.66 -0.75 4.39 4.35 1by6A15 THR 57 HB -0.20 -0.09 -0.04 -0.04 4.32 3.95 1by6A15 THR 57 HG23 -0.10 -0.01 -0.07 -0.04 1.22 1.01 1by6A15 ALA 58 H -0.33 0.14 0.09 -0.55 8.40 7.76 1by6A15 ALA 58 HA -0.17 0.17 0.59 -0.75 4.34 4.18 1by6A15 ALA 58 HB3 -0.27 0.01 0.16 -0.04 1.41 1.27 1by6A15 ALA 59 H -0.20 0.05 -0.63 -0.55 8.40 7.08 1by6A15 ALA 59 HA -0.69 0.21 0.51 -0.75 4.34 3.62 1by6A15 ALA 59 HB3 -0.25 -0.02 -0.14 -0.04 1.41 0.96 1by6A15 MET 60 H -0.14 -0.11 -0.06 -0.55 8.47 7.61 1by6A15 MET 60 HA -0.03 0.06 0.32 -0.75 4.52 4.12 1by6A15 MET 60 HB2 -0.05 0.03 0.06 -0.04 2.15 2.14 1by6A15 MET 60 HB3 -0.06 -0.07 0.14 -0.04 2.03 2.00 1by6A15 MET 60 HG2 -0.02 0.01 -0.02 -0.04 2.63 2.56 1by6A15 MET 60 HG3 -0.02 -0.00 -0.21 -0.04 2.56 2.29 1by6A15 MET 60 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.03 1by6A15 SER 61 H -0.05 0.01 -0.11 -0.55 8.46 7.76 1by6A15 SER 61 HA 0.03 0.17 0.65 -0.75 4.49 4.59 1by6A15 SER 61 HB2 -0.02 -0.07 0.20 -0.04 3.95 4.02 1by6A15 SER 61 HB3 0.00 0.02 0.10 -0.04 3.93 4.01 1by6A15 THR 62 H -0.01 0.05 0.05 -0.55 8.28 7.82 1by6A15 THR 62 HA 0.05 -0.04 0.35 -0.75 4.39 3.99 1by6A15 THR 62 HB -0.03 0.00 0.07 -0.04 4.32 4.32 1by6A15 THR 62 HG23 0.01 0.00 -0.17 -0.04 1.22 1.02 1by6A15 TYR 63 H 0.16 -0.02 0.21 -0.55 8.29 8.09 1by6A15 TYR 63 HA 0.00 0.29 0.79 -0.75 4.56 4.89 1by6A15 TYR 63 HB2 0.02 0.09 0.12 -0.04 3.06 3.25 1by6A15 TYR 63 HB3 0.06 -0.22 0.02 -0.04 2.98 2.80 1by6A15 TYR 63 HD2 -0.02 -0.00 0.02 -0.04 7.15 7.10 1by6A15 TYR 63 HE2 -0.18 0.00 0.03 -0.04 6.85 6.65 1by6A15 THR 64 H 0.14 -0.02 0.09 -0.55 8.28 7.95 1by6A15 THR 64 HA 0.08 0.02 0.28 -0.75 4.39 4.02 1by6A15 THR 64 HB 0.14 0.17 0.21 -0.04 4.32 4.80 1by6A15 THR 64 HG23 0.05 -0.00 0.01 -0.04 1.22 1.24 1by6A15 GLY 65 H 0.29 0.04 -0.83 -0.55 8.43 7.38 1by6A15 GLY 65 HA2 0.31 0.01 0.24 -0.51 4.01 4.06 1by6A15 GLY 65 HA3 0.11 0.03 0.30 -0.51 4.01 3.94 1by6A15 ILE 66 H 0.38 0.15 -0.31 -0.55 8.25 7.92 1by6A15 ILE 66 HA -0.15 0.04 0.42 -0.75 4.18 3.74 1by6A15 ILE 66 HB 0.02 0.30 -0.17 -0.04 1.89 1.99 1by6A15 ILE 66 HG12 0.01 -0.11 0.04 -0.04 1.49 1.39 1by6A15 ILE 66 HG13 -0.02 -0.02 0.05 -0.04 1.21 1.18 1by6A15 ILE 66 HG23 0.09 -0.04 -0.17 -0.04 0.93 0.77 1by6A15 ILE 66 HD13 0.02 0.00 0.02 -0.04 0.88 0.88 1by6A15 PHE 67 H -0.96 0.22 -0.12 -0.55 8.34 6.93 1by6A15 PHE 67 HA 0.05 0.18 0.89 -0.75 4.62 4.99 1by6A15 PHE 67 HB2 0.07 0.04 0.05 -0.04 3.15 3.27 1by6A15 PHE 67 HB3 0.09 0.08 -0.05 -0.04 3.06 3.14 1by6A15 PHE 67 HD2 0.09 -0.06 -0.01 -0.04 7.28 7.26 1by6A15 PHE 67 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 1by6A15 PHE 67 HZ -0.02 0.04 -0.03 -0.04 7.32 7.27 1by6A15 THR 68 H 0.03 0.20 0.01 -0.55 8.28 7.98 1by6A15 THR 68 HA 0.00 0.03 0.35 -0.75 4.39 4.02 1by6A15 THR 68 HB 0.08 0.13 0.31 -0.04 4.32 4.80 1by6A15 THR 68 HG23 0.04 -0.01 0.04 -0.04 1.22 1.25 1by6A15 ASP 69 H -0.09 0.14 -0.08 -0.55 8.40 7.81 1by6A15 ASP 69 HA -0.22 0.09 0.20 -0.75 4.63 3.95 1by6A15 ASP 69 HB2 -0.06 -0.03 0.06 -0.04 2.71 2.64 1by6A15 ASP 69 HB3 -0.07 0.04 -0.06 -0.04 2.70 2.57 1by6A15 GLN 70 H -0.04 -0.01 -0.72 -0.55 8.47 7.14 1by6A15 GLN 70 HA -0.03 -0.00 0.30 -0.75 4.36 3.88 1by6A15 GLN 70 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.13 1by6A15 GLN 70 HB3 -0.01 0.06 0.00 -0.04 2.02 2.03 1by6A15 GLN 70 HG2 0.00 0.01 -0.05 -0.04 2.40 2.32 1by6A15 GLN 70 HG3 -0.00 0.05 -0.30 -0.04 2.39 2.10 1by6A15 GLN 70 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 1by6A15 GLN 70 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 1by6A15 VAL 71 H -0.05 0.58 -0.52 -0.55 8.24 7.70 1by6A15 VAL 71 HA 0.01 0.05 0.38 -0.75 4.13 3.81 1by6A15 VAL 71 HB -0.04 0.07 0.03 -0.04 2.12 2.13 1by6A15 VAL 71 HG13 0.07 -0.00 -0.01 -0.04 0.97 0.98 1by6A15 VAL 71 HG23 0.08 -0.01 0.02 -0.04 0.95 0.99 1by6A15 LEU 72 H -0.06 0.73 -0.35 -0.55 8.37 8.15 1by6A15 LEU 72 HA -0.03 0.16 0.73 -0.75 4.35 4.46 1by6A15 LEU 72 HB2 -0.08 0.13 0.12 -0.04 1.64 1.76 1by6A15 LEU 72 HB3 -0.05 -0.03 -0.06 -0.04 1.64 1.47 1by6A15 LEU 72 HG -0.03 -0.01 0.06 -0.04 1.64 1.61 1by6A15 LEU 72 HD13 -0.06 -0.01 -0.13 -0.04 0.93 0.69 1by6A15 LEU 72 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.75 1by6A15 SER 73 H -0.03 0.23 -0.05 -0.55 8.46 8.06 1by6A15 SER 73 HA -0.01 0.11 0.54 -0.75 4.49 4.37 1by6A15 SER 73 HB2 -0.01 -0.00 0.11 -0.04 3.95 4.00 1by6A15 SER 73 HB3 -0.02 -0.06 0.07 -0.04 3.93 3.88 1by6A15 VAL 74 H -0.01 0.16 -0.71 -0.55 8.24 7.13 1by6A15 VAL 74 HA -0.00 0.18 0.73 -0.75 4.13 4.28 1by6A15 VAL 74 HB 0.00 0.07 0.02 -0.04 2.12 2.16 1by6A15 VAL 74 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.91 1by6A15 VAL 74 HG23 -0.00 0.05 -0.22 -0.04 0.95 0.74 1by6A15 LEU 75 H -0.00 0.21 -0.37 -0.55 8.37 7.67 1by6A15 LEU 75 HA 0.00 0.09 0.32 -0.75 4.35 4.01 1by6A15 LEU 75 HB2 -0.00 0.09 0.09 -0.04 1.64 1.78 1by6A15 LEU 75 HB3 -0.00 -0.08 0.03 -0.04 1.64 1.55 1by6A15 LEU 75 HG -0.00 -0.01 0.01 -0.04 1.64 1.59 1by6A15 LEU 75 HD13 0.00 -0.02 -0.22 -0.04 0.93 0.65 1by6A15 LEU 75 HD23 0.00 0.01 0.09 -0.04 0.89 0.96 1by6A15 LYS 76 H 0.00 0.08 -0.43 -0.55 8.42 7.51 1by6A15 LYS 76 HA 0.00 0.10 0.32 -0.75 4.32 3.99 1by6A15 LYS 76 HB2 0.00 -0.04 -0.73 -0.04 1.87 1.06 1by6A15 LYS 76 HB3 0.00 -0.10 -0.13 -0.04 1.79 1.53 1by6A15 LYS 76 HG2 0.00 -0.12 0.13 -0.04 1.46 1.44 1by6A15 LYS 76 HG3 0.01 0.30 0.34 -0.04 1.46 2.06 1by6A15 LYS 76 HD2 0.00 -0.06 -0.03 -0.04 1.69 1.55 1by6A15 LYS 76 HD3 0.00 -0.06 0.02 -0.04 1.68 1.61 1by6A15 LYS 76 HE2 0.01 -0.05 0.04 -0.04 2.99 2.94 1by6A15 LYS 76 HE3 0.01 0.16 0.10 -0.04 2.99 3.22 1by6A15 GLY 77 H 0.00 0.17 0.08 -0.55 8.43 8.13 1by6A15 GLY 77 HA2 0.00 0.05 0.37 -0.51 4.01 3.92 1by6A15 GLY 77 HA3 0.00 -0.04 0.36 -0.51 4.01 3.82 1by6A15 GLU 78 H 0.00 -0.02 0.27 -0.55 8.60 8.30 1by6A15 GLU 78 HA -0.00 0.09 0.38 -0.75 4.29 4.01 1by6A15 GLU 78 HB2 -0.00 -0.01 0.19 -0.04 2.09 2.23 1by6A15 GLU 78 HB3 0.00 0.23 -0.23 -0.04 1.99 1.95 1by6A15 GLU 78 HG2 0.00 -0.08 -0.23 -0.04 2.34 1.99 1by6A15 GLU 78 HG3 -0.00 0.02 -0.20 -0.04 2.34 2.13 1by6A15 GLU 79 H -0.00 0.21 0.14 -0.55 8.60 8.41 1by6A15 GLU 79 HA -0.00 0.22 0.59 -0.75 4.29 4.35 1by6A15 GLU 79 HB2 -0.00 0.10 -0.15 -0.04 2.09 1.99 1by6A15 GLU 79 HB3 -0.00 -0.05 -0.01 -0.04 1.99 1.89 1by6A15 GLU 79 HG2 -0.00 -0.00 0.01 -0.04 2.34 2.31 1by6A15 GLU 79 HG3 -0.00 -0.00 0.04 -0.04 2.34 2.34