============================================================================= 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 -12.018 4.064 -1.536 -99.200 -91.000 TYR 20 0.840 4.320 7.786 -9.564 -99.200 -91.000 PHE 24 1.000 8.845 2.774 -8.253 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1by6A10 ALA 44 HA -0.00 -0.06 0.17 -0.75 4.34 3.69 1by6A10 ALA 44 HB3 0.00 -0.01 0.03 -0.04 1.41 1.39 1by6A10 VAL 45 H -0.00 0.18 -0.00 -0.55 8.24 7.86 1by6A10 VAL 45 HA 0.00 0.11 0.86 -0.75 4.13 4.35 1by6A10 VAL 45 HB -0.00 0.01 0.14 -0.04 2.12 2.23 1by6A10 VAL 45 HG13 0.00 -0.03 -0.10 -0.04 0.97 0.81 1by6A10 VAL 45 HG23 0.00 0.01 -0.33 -0.04 0.95 0.59 1by6A10 ASP 46 H 0.00 0.17 -0.05 -0.55 8.40 7.97 1by6A10 ASP 46 HA 0.00 0.24 0.79 -0.75 4.63 4.91 1by6A10 ASP 46 HB2 0.00 -0.06 -0.16 -0.04 2.71 2.45 1by6A10 ASP 46 HB3 0.00 0.00 0.17 -0.04 2.70 2.83 1by6A10 GLU 47 H 0.00 0.08 -0.18 -0.55 8.60 7.96 1by6A10 GLU 47 HA 0.00 0.26 0.84 -0.75 4.29 4.64 1by6A10 GLU 47 HB2 0.01 -0.02 0.09 -0.04 2.09 2.13 1by6A10 GLU 47 HB3 0.00 -0.07 0.20 -0.04 1.99 2.09 1by6A10 GLU 47 HG2 0.00 -0.18 -0.35 -0.04 2.34 1.77 1by6A10 GLU 47 HG3 0.00 0.03 -0.04 -0.04 2.34 2.29 1by6A10 LYS 48 H 0.01 0.04 0.15 -0.55 8.42 8.06 1by6A10 LYS 48 HA 0.01 0.23 0.85 -0.75 4.32 4.65 1by6A10 LYS 48 HB2 0.01 0.01 0.07 -0.04 1.87 1.91 1by6A10 LYS 48 HB3 0.01 -0.09 0.18 -0.04 1.79 1.84 1by6A10 LYS 48 HG2 0.01 0.03 0.08 -0.04 1.46 1.54 1by6A10 LYS 48 HG3 0.01 -0.02 0.03 -0.04 1.46 1.43 1by6A10 LYS 48 HD2 0.01 -0.01 -0.22 -0.04 1.69 1.44 1by6A10 LYS 48 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 1by6A10 LYS 48 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 1by6A10 LYS 48 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1by6A10 LEU 49 H 0.01 -0.03 0.13 -0.55 8.37 7.94 1by6A10 LEU 49 HA 0.02 0.03 0.35 -0.75 4.35 3.99 1by6A10 LEU 49 HB2 0.02 0.19 -0.71 -0.04 1.64 1.10 1by6A10 LEU 49 HB3 0.03 0.02 -0.02 -0.04 1.64 1.63 1by6A10 LEU 49 HG 0.02 0.02 0.03 -0.04 1.64 1.67 1by6A10 LEU 49 HD13 0.01 -0.04 -0.10 -0.04 0.93 0.75 1by6A10 LEU 49 HD23 0.01 0.03 -0.09 -0.04 0.89 0.80 1by6A10 ARG 50 H 0.04 0.15 0.09 -0.55 8.46 8.18 1by6A10 ARG 50 HA 0.03 0.03 0.39 -0.75 4.34 4.03 1by6A10 ARG 50 HB2 0.03 0.02 0.15 -0.04 1.90 2.06 1by6A10 ARG 50 HB3 0.09 0.05 0.21 -0.04 1.80 2.11 1by6A10 ARG 50 HG2 -0.01 0.06 0.03 -0.04 1.67 1.71 1by6A10 ARG 50 HG3 0.03 -0.09 0.03 -0.04 1.67 1.61 1by6A10 ARG 50 HD2 -0.03 0.04 -0.03 -0.04 3.22 3.15 1by6A10 ARG 50 HD3 0.01 -0.09 -0.01 -0.04 3.22 3.08 1by6A10 ASP 51 H 0.03 0.79 0.38 -0.55 8.40 9.05 1by6A10 ASP 51 HA 0.06 0.09 0.43 -0.75 4.63 4.46 1by6A10 ASP 51 HB2 0.03 0.26 0.21 -0.04 2.71 3.17 1by6A10 ASP 51 HB3 0.03 -0.07 -0.00 -0.04 2.70 2.62 1by6A10 LEU 52 H 0.03 0.10 -0.16 -0.55 8.37 7.80 1by6A10 LEU 52 HA 0.03 0.04 0.30 -0.75 4.35 3.96 1by6A10 LEU 52 HB2 0.00 0.02 0.07 -0.04 1.64 1.69 1by6A10 LEU 52 HB3 0.01 -0.02 0.06 -0.04 1.64 1.65 1by6A10 LEU 52 HG -0.03 -0.05 -0.33 -0.04 1.64 1.18 1by6A10 LEU 52 HD13 -0.03 0.01 -0.07 -0.04 0.93 0.79 1by6A10 LEU 52 HD23 -0.05 -0.02 -0.27 -0.04 0.89 0.51 1by6A10 TYR 53 H 0.14 0.19 -0.92 -0.55 8.29 7.16 1by6A10 TYR 53 HA 0.00 -0.07 0.21 -0.75 4.56 3.95 1by6A10 TYR 53 HB2 0.00 0.19 0.10 -0.04 3.06 3.31 1by6A10 TYR 53 HB3 0.00 0.03 -0.01 -0.04 2.98 2.96 1by6A10 TYR 53 HD2 0.00 0.07 0.01 -0.04 7.15 7.19 1by6A10 TYR 53 HE2 0.00 -0.00 0.01 -0.04 6.85 6.81 1by6A10 SER 54 H 0.14 0.46 -0.29 -0.55 8.46 8.22 1by6A10 SER 54 HA 0.07 -0.03 0.37 -0.75 4.49 4.15 1by6A10 SER 54 HB2 0.05 0.12 0.12 -0.04 3.95 4.21 1by6A10 SER 54 HB3 0.04 -0.05 -0.01 -0.04 3.93 3.86 1by6A10 LYS 55 H 0.05 0.24 -0.16 -0.55 8.42 8.00 1by6A10 LYS 55 HA 0.03 0.02 0.35 -0.75 4.32 3.97 1by6A10 LYS 55 HB2 0.02 0.10 0.17 -0.04 1.87 2.12 1by6A10 LYS 55 HB3 0.01 -0.23 0.15 -0.04 1.79 1.68 1by6A10 LYS 55 HG2 0.01 -0.03 0.06 -0.04 1.46 1.45 1by6A10 LYS 55 HG3 0.01 0.03 0.10 -0.04 1.46 1.56 1by6A10 LYS 55 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1by6A10 LYS 55 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1by6A10 LYS 55 HE2 0.02 0.06 -0.11 -0.04 2.99 2.93 1by6A10 LYS 55 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.95 1by6A10 SER 56 H 0.01 0.07 0.07 -0.55 8.46 8.07 1by6A10 SER 56 HA 0.03 0.33 0.86 -0.75 4.49 4.96 1by6A10 SER 56 HB2 0.01 -0.07 0.08 -0.04 3.95 3.93 1by6A10 SER 56 HB3 0.02 0.02 0.15 -0.04 3.93 4.09 1by6A10 THR 57 H -0.02 0.25 -0.16 -0.55 8.28 7.81 1by6A10 THR 57 HA -0.02 0.04 0.30 -0.75 4.39 3.96 1by6A10 THR 57 HB -0.03 -0.01 0.04 -0.04 4.32 4.27 1by6A10 THR 57 HG23 -0.10 0.02 -0.27 -0.04 1.22 0.83 1by6A10 ALA 58 H -0.05 0.06 -0.75 -0.55 8.40 7.11 1by6A10 ALA 58 HA -0.08 0.05 0.31 -0.75 4.34 3.86 1by6A10 ALA 58 HB3 -0.06 0.02 0.11 -0.04 1.41 1.44 1by6A10 ALA 59 H -0.02 0.56 0.31 -0.55 8.40 8.70 1by6A10 ALA 59 HA 0.03 -0.02 0.38 -0.75 4.34 3.97 1by6A10 ALA 59 HB3 0.03 -0.03 -0.07 -0.04 1.41 1.30 1by6A10 MET 60 H 0.03 0.77 -0.17 -0.55 8.47 8.55 1by6A10 MET 60 HA 0.05 0.00 0.38 -0.75 4.52 4.20 1by6A10 MET 60 HB2 0.03 -0.00 0.15 -0.04 2.15 2.28 1by6A10 MET 60 HB3 0.02 0.09 0.10 -0.04 2.03 2.20 1by6A10 MET 60 HG2 0.02 -0.05 0.01 -0.04 2.63 2.57 1by6A10 MET 60 HG3 0.01 -0.02 -0.27 -0.04 2.56 2.25 1by6A10 MET 60 HE3 -0.01 -0.04 -0.16 -0.04 2.10 1.85 1by6A10 SER 61 H 0.02 0.37 -0.15 -0.55 8.46 8.16 1by6A10 SER 61 HA 0.01 -0.04 0.20 -0.75 4.49 3.90 1by6A10 SER 61 HB2 0.00 -0.05 -0.07 -0.04 3.95 3.79 1by6A10 SER 61 HB3 -0.00 0.03 -0.13 -0.04 3.93 3.79 1by6A10 THR 62 H -0.00 0.04 0.05 -0.55 8.28 7.82 1by6A10 THR 62 HA -0.07 -0.08 0.40 -0.75 4.39 3.89 1by6A10 THR 62 HB 0.00 0.35 -0.36 -0.04 4.32 4.27 1by6A10 THR 62 HG23 -0.12 -0.02 -0.08 -0.04 1.22 0.96 1by6A10 TYR 63 H 0.16 1.31 0.29 -0.55 8.29 9.50 1by6A10 TYR 63 HA 0.23 -0.14 0.93 -0.75 4.56 4.82 1by6A10 TYR 63 HB2 0.27 -0.06 -0.04 -0.04 3.06 3.18 1by6A10 TYR 63 HB3 0.07 0.15 0.16 -0.04 2.98 3.31 1by6A10 TYR 63 HD2 0.15 0.02 -0.01 -0.04 7.15 7.26 1by6A10 TYR 63 HE2 0.02 0.00 -0.11 -0.04 6.85 6.73 1by6A10 THR 64 H -0.18 -0.16 0.05 -0.55 8.28 7.44 1by6A10 THR 64 HA -0.21 0.33 0.91 -0.75 4.39 4.68 1by6A10 THR 64 HB -0.10 -0.16 0.12 -0.04 4.32 4.13 1by6A10 THR 64 HG23 -0.05 0.02 -0.04 -0.04 1.22 1.11 1by6A10 GLY 65 H -0.19 -0.11 0.16 -0.55 8.43 7.74 1by6A10 GLY 65 HA2 -0.20 0.29 0.92 -0.51 4.01 4.51 1by6A10 GLY 65 HA3 -0.12 0.02 0.29 -0.51 4.01 3.69 1by6A10 ILE 66 H -0.13 -0.18 0.05 -0.55 8.25 7.44 1by6A10 ILE 66 HA -0.06 0.10 0.32 -0.75 4.18 3.78 1by6A10 ILE 66 HB -0.06 0.30 0.27 -0.04 1.89 2.37 1by6A10 ILE 66 HG12 -0.09 -0.08 0.03 -0.04 1.49 1.32 1by6A10 ILE 66 HG13 -0.17 0.07 -0.07 -0.04 1.21 1.00 1by6A10 ILE 66 HG23 -0.05 -0.01 -0.26 -0.04 0.93 0.57 1by6A10 ILE 66 HD13 -0.06 -0.00 0.01 -0.04 0.88 0.78 1by6A10 PHE 67 H 0.18 0.10 0.16 -0.55 8.34 8.23 1by6A10 PHE 67 HA 0.00 -0.05 0.46 -0.75 4.62 4.28 1by6A10 PHE 67 HB2 0.03 -0.07 0.17 -0.04 3.15 3.24 1by6A10 PHE 67 HB3 0.06 0.13 0.37 -0.04 3.06 3.57 1by6A10 PHE 67 HD2 0.15 -0.07 -0.17 -0.04 7.28 7.15 1by6A10 PHE 67 HE2 0.05 0.00 -0.03 -0.04 7.38 7.35 1by6A10 PHE 67 HZ 0.03 0.02 -0.01 -0.04 7.32 7.31 1by6A10 THR 68 H 0.11 0.08 0.22 -0.55 8.28 8.15 1by6A10 THR 68 HA 0.01 0.09 0.62 -0.75 4.39 4.36 1by6A10 THR 68 HB -0.04 -0.01 0.00 -0.04 4.32 4.23 1by6A10 THR 68 HG23 -0.21 0.05 -0.19 -0.04 1.22 0.83 1by6A10 ASP 69 H 0.09 0.21 0.05 -0.55 8.40 8.20 1by6A10 ASP 69 HA 0.05 0.07 0.34 -0.75 4.63 4.34 1by6A10 ASP 69 HB2 0.02 0.03 -0.00 -0.04 2.71 2.72 1by6A10 ASP 69 HB3 0.02 0.08 -0.65 -0.04 2.70 2.11 1by6A10 GLN 70 H 0.05 0.99 0.21 -0.55 8.47 9.17 1by6A10 GLN 70 HA 0.03 0.13 0.31 -0.75 4.36 4.07 1by6A10 GLN 70 HB2 0.06 0.03 0.19 -0.04 2.15 2.39 1by6A10 GLN 70 HB3 0.05 -0.04 0.09 -0.04 2.02 2.08 1by6A10 GLN 70 HG2 0.03 0.00 0.07 -0.04 2.40 2.45 1by6A10 GLN 70 HG3 0.02 0.03 0.02 -0.04 2.39 2.43 1by6A10 GLN 70 HE21 0.01 0.00 0.02 -0.04 6.97 6.96 1by6A10 GLN 70 HE22 0.01 0.02 0.03 -0.04 7.69 7.70 1by6A10 VAL 71 H 0.09 0.08 -0.11 -0.55 8.24 7.74 1by6A10 VAL 71 HA 0.02 0.05 0.33 -0.75 4.13 3.77 1by6A10 VAL 71 HB 0.08 -0.07 -0.04 -0.04 2.12 2.05 1by6A10 VAL 71 HG13 -0.07 0.02 -0.12 -0.04 0.97 0.77 1by6A10 VAL 71 HG23 0.02 0.00 0.08 -0.04 0.95 1.01 1by6A10 LEU 72 H 0.07 0.02 -0.64 -0.55 8.37 7.26 1by6A10 LEU 72 HA 0.02 0.05 0.62 -0.75 4.35 4.28 1by6A10 LEU 72 HB2 0.07 -0.13 0.03 -0.04 1.64 1.57 1by6A10 LEU 72 HB3 0.04 0.06 0.04 -0.04 1.64 1.74 1by6A10 LEU 72 HG 0.03 -0.01 0.04 -0.04 1.64 1.65 1by6A10 LEU 72 HD13 0.04 -0.00 0.03 -0.04 0.93 0.96 1by6A10 LEU 72 HD23 0.02 0.00 0.17 -0.04 0.89 1.04 1by6A10 SER 73 H 0.03 0.96 -0.18 -0.55 8.46 8.72 1by6A10 SER 73 HA 0.01 0.13 0.88 -0.75 4.49 4.76 1by6A10 SER 73 HB2 0.02 0.01 -0.13 -0.04 3.95 3.82 1by6A10 SER 73 HB3 0.02 -0.05 0.07 -0.04 3.93 3.92 1by6A10 VAL 74 H 0.01 0.06 -0.19 -0.55 8.24 7.56 1by6A10 VAL 74 HA 0.01 0.23 0.86 -0.75 4.13 4.47 1by6A10 VAL 74 HB 0.01 0.02 0.12 -0.04 2.12 2.22 1by6A10 VAL 74 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.78 1by6A10 VAL 74 HG23 0.01 -0.00 -0.25 -0.04 0.95 0.67 1by6A10 LEU 75 H 0.00 0.12 0.10 -0.55 8.37 8.04 1by6A10 LEU 75 HA 0.00 0.04 0.33 -0.75 4.35 3.96 1by6A10 LEU 75 HB2 -0.00 0.02 0.18 -0.04 1.64 1.80 1by6A10 LEU 75 HB3 0.00 0.03 0.01 -0.04 1.64 1.63 1by6A10 LEU 75 HG -0.00 0.01 0.03 -0.04 1.64 1.63 1by6A10 LEU 75 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.91 1by6A10 LEU 75 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.86 1by6A10 LYS 76 H 0.00 0.05 -0.33 -0.55 8.42 7.59 1by6A10 LYS 76 HA 0.00 0.06 0.65 -0.75 4.32 4.28 1by6A10 LYS 76 HB2 0.01 -0.03 0.04 -0.04 1.87 1.85 1by6A10 LYS 76 HB3 0.01 0.06 0.02 -0.04 1.79 1.83 1by6A10 LYS 76 HG2 0.00 0.01 -0.02 -0.04 1.46 1.42 1by6A10 LYS 76 HG3 0.00 -0.02 -0.00 -0.04 1.46 1.40 1by6A10 LYS 76 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 1by6A10 LYS 76 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 1by6A10 LYS 76 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1by6A10 LYS 76 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1by6A10 GLY 77 H 0.00 0.10 0.14 -0.55 8.43 8.13 1by6A10 GLY 77 HA2 0.00 -0.02 0.30 -0.51 4.01 3.79 1by6A10 GLY 77 HA3 0.00 0.27 0.74 -0.51 4.01 4.52 1by6A10 GLU 78 H 0.00 0.15 -0.04 -0.55 8.60 8.17 1by6A10 GLU 78 HA 0.00 0.05 0.39 -0.75 4.29 3.97 1by6A10 GLU 78 HB2 0.00 0.25 -0.18 -0.04 2.09 2.11 1by6A10 GLU 78 HB3 0.00 0.01 -0.14 -0.04 1.99 1.82 1by6A10 GLU 78 HG2 0.00 -0.02 0.05 -0.04 2.34 2.33 1by6A10 GLU 78 HG3 0.00 -0.04 0.18 -0.04 2.34 2.44 1by6A10 GLU 79 H 0.00 0.11 0.12 -0.55 8.60 8.29 1by6A10 GLU 79 HA 0.00 0.16 0.47 -0.75 4.29 4.17 1by6A10 GLU 79 HB2 0.00 0.09 -0.04 -0.04 2.09 2.09 1by6A10 GLU 79 HB3 0.00 0.33 0.02 -0.04 1.99 2.30 1by6A10 GLU 79 HG2 -0.00 -0.05 0.06 -0.04 2.34 2.31 1by6A10 GLU 79 HG3 -0.00 -0.03 0.09 -0.04 2.34 2.35