============================================================================= 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 -10.310 -0.329 5.356 -99.200 -91.000 TYR 20 0.840 -0.206 3.019 -5.783 -99.200 -91.000 PHE 24 1.000 7.935 -3.504 -1.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1by6A8 ALA 44 HA 0.00 -0.05 0.18 -0.75 4.34 3.72 1by6A8 ALA 44 HB3 0.00 0.00 0.04 -0.04 1.41 1.41 1by6A8 VAL 45 H 0.00 0.16 0.01 -0.55 8.24 7.86 1by6A8 VAL 45 HA 0.00 0.14 0.59 -0.75 4.13 4.12 1by6A8 VAL 45 HB 0.00 0.00 0.13 -0.04 2.12 2.22 1by6A8 VAL 45 HG13 0.00 -0.00 0.12 -0.04 0.97 1.05 1by6A8 VAL 45 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 1by6A8 ASP 46 H 0.00 0.24 -0.82 -0.55 8.40 7.28 1by6A8 ASP 46 HA 0.00 0.03 0.35 -0.75 4.63 4.26 1by6A8 ASP 46 HB2 0.00 -0.02 0.16 -0.04 2.71 2.81 1by6A8 ASP 46 HB3 0.00 0.25 -0.24 -0.04 2.70 2.67 1by6A8 GLU 47 H 0.00 0.19 -0.10 -0.55 8.60 8.15 1by6A8 GLU 47 HA 0.00 0.05 0.45 -0.75 4.29 4.04 1by6A8 GLU 47 HB2 0.00 0.21 -0.02 -0.04 2.09 2.24 1by6A8 GLU 47 HB3 0.00 -0.04 -0.11 -0.04 1.99 1.80 1by6A8 GLU 47 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 1by6A8 GLU 47 HG3 0.01 0.02 0.05 -0.04 2.34 2.37 1by6A8 LYS 48 H 0.01 -0.03 0.11 -0.55 8.42 7.95 1by6A8 LYS 48 HA 0.01 0.24 0.66 -0.75 4.32 4.48 1by6A8 LYS 48 HB2 0.01 0.23 -0.11 -0.04 1.87 1.96 1by6A8 LYS 48 HB3 0.01 -0.13 -0.01 -0.04 1.79 1.62 1by6A8 LYS 48 HG2 0.02 -0.21 -0.41 -0.04 1.46 0.83 1by6A8 LYS 48 HG3 0.02 0.14 0.02 -0.04 1.46 1.59 1by6A8 LYS 48 HD2 0.02 -0.05 0.01 -0.04 1.69 1.63 1by6A8 LYS 48 HD3 0.01 0.16 -0.00 -0.04 1.68 1.81 1by6A8 LYS 48 HE2 0.01 0.11 -0.00 -0.04 2.99 3.07 1by6A8 LYS 48 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1by6A8 LEU 49 H 0.01 -0.04 0.15 -0.55 8.37 7.94 1by6A8 LEU 49 HA -0.00 0.02 0.32 -0.75 4.35 3.94 1by6A8 LEU 49 HB2 0.00 -0.09 -0.40 -0.04 1.64 1.12 1by6A8 LEU 49 HB3 0.01 0.26 0.34 -0.04 1.64 2.20 1by6A8 LEU 49 HG -0.02 -0.03 0.05 -0.04 1.64 1.60 1by6A8 LEU 49 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.85 1by6A8 LEU 49 HD23 -0.04 0.01 0.06 -0.04 0.89 0.89 1by6A8 ARG 50 H 0.01 0.01 -0.00 -0.55 8.46 7.93 1by6A8 ARG 50 HA 0.03 -0.02 0.31 -0.75 4.34 3.90 1by6A8 ARG 50 HB2 0.00 -0.01 -0.46 -0.04 1.90 1.39 1by6A8 ARG 50 HB3 0.04 0.02 0.20 -0.04 1.80 2.01 1by6A8 ARG 50 HG2 0.01 0.05 -0.01 -0.04 1.67 1.68 1by6A8 ARG 50 HG3 0.03 -0.00 0.02 -0.04 1.67 1.67 1by6A8 ARG 50 HD2 0.01 0.04 0.03 -0.04 3.22 3.26 1by6A8 ARG 50 HD3 0.01 -0.14 0.10 -0.04 3.22 3.15 1by6A8 ASP 51 H 0.03 0.04 -0.16 -0.55 8.40 7.77 1by6A8 ASP 51 HA 0.08 0.19 0.37 -0.75 4.63 4.52 1by6A8 ASP 51 HB2 0.03 -0.05 0.06 -0.04 2.71 2.70 1by6A8 ASP 51 HB3 0.03 0.01 -0.04 -0.04 2.70 2.66 1by6A8 LEU 52 H 0.04 -0.00 -0.21 -0.55 8.37 7.65 1by6A8 LEU 52 HA 0.01 0.08 0.24 -0.75 4.35 3.93 1by6A8 LEU 52 HB2 0.01 0.06 -0.01 -0.04 1.64 1.67 1by6A8 LEU 52 HB3 0.02 -0.07 0.04 -0.04 1.64 1.60 1by6A8 LEU 52 HG 0.05 0.10 -0.56 -0.04 1.64 1.18 1by6A8 LEU 52 HD13 0.02 0.01 -0.08 -0.04 0.93 0.83 1by6A8 LEU 52 HD23 0.05 -0.05 -0.21 -0.04 0.89 0.64 1by6A8 TYR 53 H 0.15 0.20 -0.90 -0.55 8.29 7.18 1by6A8 TYR 53 HA -0.01 -0.06 0.28 -0.75 4.56 4.01 1by6A8 TYR 53 HB2 -0.01 0.09 0.15 -0.04 3.06 3.25 1by6A8 TYR 53 HB3 -0.01 0.15 0.08 -0.04 2.98 3.17 1by6A8 TYR 53 HD2 -0.01 0.01 0.03 -0.04 7.15 7.14 1by6A8 TYR 53 HE2 -0.01 -0.03 -0.01 -0.04 6.85 6.76 1by6A8 SER 54 H -0.23 0.26 -0.31 -0.55 8.46 7.63 1by6A8 SER 54 HA -0.60 -0.15 0.46 -0.75 4.49 3.45 1by6A8 SER 54 HB2 -0.24 0.07 0.17 -0.04 3.95 3.91 1by6A8 SER 54 HB3 -0.18 0.04 0.27 -0.04 3.93 4.02 1by6A8 LYS 55 H -0.14 0.49 0.45 -0.55 8.42 8.67 1by6A8 LYS 55 HA -0.08 0.23 0.82 -0.75 4.32 4.54 1by6A8 LYS 55 HB2 -0.01 -0.04 -0.02 -0.04 1.87 1.76 1by6A8 LYS 55 HB3 -0.03 -0.05 0.10 -0.04 1.79 1.77 1by6A8 LYS 55 HG2 -0.04 0.19 -0.50 -0.04 1.46 1.06 1by6A8 LYS 55 HG3 -0.00 0.03 -0.60 -0.04 1.46 0.84 1by6A8 LYS 55 HD2 0.02 -0.14 -0.26 -0.04 1.69 1.27 1by6A8 LYS 55 HD3 0.00 -0.04 -0.10 -0.04 1.68 1.50 1by6A8 LYS 55 HE2 -0.01 0.05 -0.03 -0.04 2.99 2.95 1by6A8 LYS 55 HE3 -0.00 -0.05 -0.06 -0.04 2.99 2.84 1by6A8 SER 56 H -0.12 -0.03 0.01 -0.55 8.46 7.77 1by6A8 SER 56 HA -0.07 0.22 0.72 -0.75 4.49 4.60 1by6A8 SER 56 HB2 -0.02 -0.13 0.14 -0.04 3.95 3.90 1by6A8 SER 56 HB3 -0.03 0.05 0.05 -0.04 3.93 3.96 1by6A8 THR 57 H -0.06 0.16 0.16 -0.55 8.28 7.99 1by6A8 THR 57 HA -0.06 0.08 0.39 -0.75 4.39 4.05 1by6A8 THR 57 HB -0.02 0.00 0.18 -0.04 4.32 4.44 1by6A8 THR 57 HG23 -0.12 -0.01 -0.10 -0.04 1.22 0.96 1by6A8 ALA 58 H -0.15 -0.09 -0.66 -0.55 8.40 6.96 1by6A8 ALA 58 HA -0.14 0.21 0.83 -0.75 4.34 4.49 1by6A8 ALA 58 HB3 -0.14 -0.00 0.09 -0.04 1.41 1.32 1by6A8 ALA 59 H -0.19 0.20 -0.23 -0.55 8.40 7.63 1by6A8 ALA 59 HA -0.62 0.15 0.69 -0.75 4.34 3.81 1by6A8 ALA 59 HB3 -0.19 0.05 -0.15 -0.04 1.41 1.08 1by6A8 MET 60 H -0.16 0.16 0.12 -0.55 8.47 8.03 1by6A8 MET 60 HA -0.10 0.22 0.82 -0.75 4.52 4.70 1by6A8 MET 60 HB2 -0.07 0.06 -0.02 -0.04 2.15 2.08 1by6A8 MET 60 HB3 -0.09 0.03 0.07 -0.04 2.03 2.00 1by6A8 MET 60 HG2 -0.05 0.02 -0.03 -0.04 2.63 2.53 1by6A8 MET 60 HG3 -0.07 0.06 -0.21 -0.04 2.56 2.30 1by6A8 MET 60 HE3 -0.02 0.01 0.01 -0.04 2.10 2.05 1by6A8 SER 61 H -0.08 0.17 0.06 -0.55 8.46 8.07 1by6A8 SER 61 HA -0.13 0.02 0.39 -0.75 4.49 4.01 1by6A8 SER 61 HB2 -0.10 -0.06 -0.57 -0.04 3.95 3.17 1by6A8 SER 61 HB3 -0.16 0.09 0.25 -0.04 3.93 4.07 1by6A8 THR 62 H -0.19 0.59 -0.71 -0.55 8.28 7.43 1by6A8 THR 62 HA -0.34 0.14 0.40 -0.75 4.39 3.84 1by6A8 THR 62 HB -0.25 0.00 0.02 -0.04 4.32 4.05 1by6A8 THR 62 HG23 -0.10 -0.07 -0.10 -0.04 1.22 0.91 1by6A8 TYR 63 H 0.09 0.17 -0.21 -0.55 8.29 7.78 1by6A8 TYR 63 HA -0.05 0.04 0.08 -0.75 4.56 3.88 1by6A8 TYR 63 HB2 -0.03 -0.04 0.05 -0.04 3.06 3.00 1by6A8 TYR 63 HB3 -0.01 0.08 0.05 -0.04 2.98 3.06 1by6A8 TYR 63 HD2 -0.03 -0.02 -0.05 -0.04 7.15 7.02 1by6A8 TYR 63 HE2 -0.02 -0.03 0.02 -0.04 6.85 6.78 1by6A8 THR 64 H -0.07 0.10 0.20 -0.55 8.28 7.96 1by6A8 THR 64 HA -0.00 -0.07 0.36 -0.75 4.39 3.93 1by6A8 THR 64 HB 0.10 0.11 -0.24 -0.04 4.32 4.25 1by6A8 THR 64 HG23 0.03 -0.01 0.04 -0.04 1.22 1.23 1by6A8 GLY 65 H 0.05 0.09 -0.17 -0.55 8.43 7.85 1by6A8 GLY 65 HA2 0.20 -0.10 0.30 -0.51 4.01 3.89 1by6A8 GLY 65 HA3 0.10 0.03 0.33 -0.51 4.01 3.96 1by6A8 ILE 66 H 0.40 0.03 -0.13 -0.55 8.25 8.00 1by6A8 ILE 66 HA 0.13 0.07 0.37 -0.75 4.18 4.00 1by6A8 ILE 66 HB 0.12 0.56 -0.42 -0.04 1.89 2.11 1by6A8 ILE 66 HG12 0.08 -0.08 0.13 -0.04 1.49 1.57 1by6A8 ILE 66 HG13 0.05 0.01 0.08 -0.04 1.21 1.31 1by6A8 ILE 66 HG23 0.14 -0.02 -0.32 -0.04 0.93 0.69 1by6A8 ILE 66 HD13 -0.01 -0.02 0.02 -0.04 0.88 0.82 1by6A8 PHE 67 H 0.27 0.14 -0.02 -0.55 8.34 8.17 1by6A8 PHE 67 HA 0.01 0.05 0.49 -0.75 4.62 4.42 1by6A8 PHE 67 HB2 0.02 0.03 0.12 -0.04 3.15 3.27 1by6A8 PHE 67 HB3 0.03 0.18 -0.39 -0.04 3.06 2.83 1by6A8 PHE 67 HD2 0.02 -0.15 -0.00 -0.04 7.28 7.10 1by6A8 PHE 67 HE2 0.01 -0.02 0.03 -0.04 7.38 7.35 1by6A8 PHE 67 HZ 0.01 -0.01 0.02 -0.04 7.32 7.29 1by6A8 THR 68 H -0.04 0.27 0.17 -0.55 8.28 8.13 1by6A8 THR 68 HA -0.36 0.12 0.66 -0.75 4.39 4.05 1by6A8 THR 68 HB -0.15 -0.02 0.05 -0.04 4.32 4.16 1by6A8 THR 68 HG23 -0.20 0.01 -0.34 -0.04 1.22 0.65 1by6A8 ASP 69 H -0.12 0.10 0.04 -0.55 8.40 7.87 1by6A8 ASP 69 HA -0.04 0.04 0.27 -0.75 4.63 4.14 1by6A8 ASP 69 HB2 -0.05 -0.03 -0.21 -0.04 2.71 2.38 1by6A8 ASP 69 HB3 -0.03 0.20 -0.09 -0.04 2.70 2.75 1by6A8 GLN 70 H -0.02 0.12 0.05 -0.55 8.47 8.08 1by6A8 GLN 70 HA -0.00 0.03 0.36 -0.75 4.36 4.00 1by6A8 GLN 70 HB2 -0.00 -0.01 -0.04 -0.04 2.15 2.06 1by6A8 GLN 70 HB3 0.00 0.29 -0.18 -0.04 2.02 2.09 1by6A8 GLN 70 HG2 0.01 0.02 0.01 -0.04 2.40 2.40 1by6A8 GLN 70 HG3 0.02 0.03 -0.13 -0.04 2.39 2.27 1by6A8 GLN 70 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 1by6A8 GLN 70 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1by6A8 VAL 71 H 0.02 0.43 0.29 -0.55 8.24 8.43 1by6A8 VAL 71 HA 0.04 0.02 0.39 -0.75 4.13 3.82 1by6A8 VAL 71 HB 0.09 0.07 0.15 -0.04 2.12 2.39 1by6A8 VAL 71 HG13 0.13 -0.01 0.06 -0.04 0.97 1.11 1by6A8 VAL 71 HG23 0.05 -0.01 0.04 -0.04 0.95 0.99 1by6A8 LEU 72 H 0.01 0.69 -0.32 -0.55 8.37 8.21 1by6A8 LEU 72 HA 0.03 0.09 0.42 -0.75 4.35 4.13 1by6A8 LEU 72 HB2 -0.04 0.01 -0.84 -0.04 1.64 0.73 1by6A8 LEU 72 HB3 -0.03 -0.04 -0.02 -0.04 1.64 1.51 1by6A8 LEU 72 HG -0.05 0.16 0.03 -0.04 1.64 1.74 1by6A8 LEU 72 HD13 -0.11 -0.05 0.01 -0.04 0.93 0.74 1by6A8 LEU 72 HD23 0.00 -0.01 0.02 -0.04 0.89 0.87 1by6A8 SER 73 H 0.02 0.13 -0.05 -0.55 8.46 8.02 1by6A8 SER 73 HA 0.01 0.02 0.36 -0.75 4.49 4.12 1by6A8 SER 73 HB2 0.00 0.00 0.13 -0.04 3.95 4.05 1by6A8 SER 73 HB3 -0.00 0.18 -0.48 -0.04 3.93 3.59 1by6A8 VAL 74 H 0.02 0.04 0.08 -0.55 8.24 7.82 1by6A8 VAL 74 HA 0.01 0.35 0.81 -0.75 4.13 4.54 1by6A8 VAL 74 HB 0.02 -0.09 0.10 -0.04 2.12 2.11 1by6A8 VAL 74 HG13 0.01 0.03 -0.15 -0.04 0.97 0.82 1by6A8 VAL 74 HG23 0.02 0.05 -0.16 -0.04 0.95 0.82 1by6A8 LEU 75 H 0.01 0.06 0.08 -0.55 8.37 7.98 1by6A8 LEU 75 HA 0.01 0.15 0.21 -0.75 4.35 3.97 1by6A8 LEU 75 HB2 0.01 0.00 0.12 -0.04 1.64 1.74 1by6A8 LEU 75 HB3 0.01 -0.01 0.03 -0.04 1.64 1.64 1by6A8 LEU 75 HG 0.01 0.03 -0.02 -0.04 1.64 1.62 1by6A8 LEU 75 HD13 0.01 0.00 -0.13 -0.04 0.93 0.77 1by6A8 LEU 75 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1by6A8 LYS 76 H 0.01 0.03 -0.29 -0.55 8.42 7.62 1by6A8 LYS 76 HA 0.00 0.08 0.37 -0.75 4.32 4.02 1by6A8 LYS 76 HB2 0.00 -0.03 0.03 -0.04 1.87 1.84 1by6A8 LYS 76 HB3 0.00 0.01 -0.11 -0.04 1.79 1.66 1by6A8 LYS 76 HG2 0.00 0.05 0.07 -0.04 1.46 1.54 1by6A8 LYS 76 HG3 0.00 -0.00 0.06 -0.04 1.46 1.48 1by6A8 LYS 76 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1by6A8 LYS 76 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.59 1by6A8 LYS 76 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1by6A8 LYS 76 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 1by6A8 GLY 77 H 0.01 0.29 -0.97 -0.55 8.43 7.20 1by6A8 GLY 77 HA2 0.00 0.16 0.79 -0.51 4.01 4.45 1by6A8 GLY 77 HA3 0.00 -0.01 0.28 -0.51 4.01 3.77 1by6A8 GLU 78 H 0.01 0.17 -0.10 -0.55 8.60 8.13 1by6A8 GLU 78 HA 0.00 0.05 0.35 -0.75 4.29 3.94 1by6A8 GLU 78 HB2 0.01 0.25 0.01 -0.04 2.09 2.32 1by6A8 GLU 78 HB3 0.01 -0.02 -0.28 -0.04 1.99 1.66 1by6A8 GLU 78 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 1by6A8 GLU 78 HG3 0.01 -0.07 0.13 -0.04 2.34 2.36 1by6A8 GLU 79 H 0.00 0.04 0.06 -0.55 8.60 8.15 1by6A8 GLU 79 HA 0.01 0.15 0.54 -0.75 4.29 4.22 1by6A8 GLU 79 HB2 0.00 -0.03 0.08 -0.04 2.09 2.10 1by6A8 GLU 79 HB3 0.01 0.33 0.16 -0.04 1.99 2.45 1by6A8 GLU 79 HG2 0.00 -0.01 0.05 -0.04 2.34 2.35 1by6A8 GLU 79 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33