============================================================================= 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 -9.562 -0.385 5.567 -99.200 -91.000 TYR 20 0.840 2.995 6.881 -6.695 -99.200 -91.000 PHE 24 1.000 10.591 6.142 0.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1by6A14 ALA 44 HA 0.00 -0.08 0.18 -0.75 4.34 3.68 1by6A14 ALA 44 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 1by6A14 VAL 45 H 0.00 0.14 -0.04 -0.55 8.24 7.79 1by6A14 VAL 45 HA 0.00 0.16 0.83 -0.75 4.13 4.37 1by6A14 VAL 45 HB 0.00 -0.01 0.15 -0.04 2.12 2.23 1by6A14 VAL 45 HG13 0.00 -0.01 0.01 -0.04 0.97 0.93 1by6A14 VAL 45 HG23 0.00 0.02 -0.32 -0.04 0.95 0.61 1by6A14 ASP 46 H 0.00 0.20 -0.10 -0.55 8.40 7.95 1by6A14 ASP 46 HA 0.00 0.18 0.67 -0.75 4.63 4.73 1by6A14 ASP 46 HB2 0.00 -0.08 -0.20 -0.04 2.71 2.40 1by6A14 ASP 46 HB3 0.00 0.01 0.15 -0.04 2.70 2.83 1by6A14 GLU 47 H 0.00 0.13 -0.11 -0.55 8.60 8.09 1by6A14 GLU 47 HA 0.01 0.14 0.58 -0.75 4.29 4.26 1by6A14 GLU 47 HB2 0.00 -0.04 0.01 -0.04 2.09 2.02 1by6A14 GLU 47 HB3 0.00 -0.01 0.13 -0.04 1.99 2.07 1by6A14 GLU 47 HG2 0.00 0.01 -0.58 -0.04 2.34 1.73 1by6A14 GLU 47 HG3 0.00 -0.03 -0.06 -0.04 2.34 2.21 1by6A14 LYS 48 H 0.01 0.20 -0.04 -0.55 8.42 8.04 1by6A14 LYS 48 HA 0.01 0.15 0.94 -0.75 4.32 4.67 1by6A14 LYS 48 HB2 0.01 -0.01 -0.03 -0.04 1.87 1.79 1by6A14 LYS 48 HB3 0.01 -0.02 0.14 -0.04 1.79 1.88 1by6A14 LYS 48 HG2 0.01 0.11 -0.12 -0.04 1.46 1.42 1by6A14 LYS 48 HG3 0.01 -0.03 0.00 -0.04 1.46 1.40 1by6A14 LYS 48 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.64 1by6A14 LYS 48 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 1by6A14 LYS 48 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.96 1by6A14 LYS 48 HE3 0.02 -0.04 0.02 -0.04 2.99 2.94 1by6A14 LEU 49 H 0.01 0.15 0.06 -0.55 8.37 8.04 1by6A14 LEU 49 HA 0.01 0.04 0.32 -0.75 4.35 3.97 1by6A14 LEU 49 HB2 0.01 0.05 0.09 -0.04 1.64 1.74 1by6A14 LEU 49 HB3 0.01 -0.17 0.08 -0.04 1.64 1.52 1by6A14 LEU 49 HG 0.01 0.04 0.05 -0.04 1.64 1.69 1by6A14 LEU 49 HD13 0.01 0.00 0.05 -0.04 0.93 0.95 1by6A14 LEU 49 HD23 0.01 0.02 -0.05 -0.04 0.89 0.82 1by6A14 ARG 50 H 0.02 0.06 0.19 -0.55 8.46 8.18 1by6A14 ARG 50 HA 0.05 0.26 0.66 -0.75 4.34 4.55 1by6A14 ARG 50 HB2 0.04 0.13 0.08 -0.04 1.90 2.11 1by6A14 ARG 50 HB3 0.03 -0.05 0.17 -0.04 1.80 1.92 1by6A14 ARG 50 HG2 0.07 -0.21 -0.29 -0.04 1.67 1.20 1by6A14 ARG 50 HG3 0.12 0.04 -0.01 -0.04 1.67 1.78 1by6A14 ARG 50 HD2 0.06 0.04 -0.08 -0.04 3.22 3.19 1by6A14 ARG 50 HD3 0.05 0.08 -0.02 -0.04 3.22 3.29 1by6A14 ASP 51 H 0.02 0.03 0.04 -0.55 8.40 7.94 1by6A14 ASP 51 HA 0.01 0.06 0.32 -0.75 4.63 4.26 1by6A14 ASP 51 HB2 0.00 0.05 -0.65 -0.04 2.71 2.08 1by6A14 ASP 51 HB3 -0.01 -0.06 0.23 -0.04 2.70 2.82 1by6A14 LEU 52 H 0.03 0.07 -0.06 -0.55 8.37 7.87 1by6A14 LEU 52 HA 0.06 0.02 0.22 -0.75 4.35 3.90 1by6A14 LEU 52 HB2 0.02 -0.12 -0.43 -0.04 1.64 1.07 1by6A14 LEU 52 HB3 0.03 0.07 0.02 -0.04 1.64 1.72 1by6A14 LEU 52 HG 0.03 -0.04 0.03 -0.04 1.64 1.63 1by6A14 LEU 52 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 1by6A14 LEU 52 HD23 0.05 0.03 0.04 -0.04 0.89 0.96 1by6A14 TYR 53 H 0.11 -0.09 -1.03 -0.55 8.29 6.73 1by6A14 TYR 53 HA 0.00 0.00 0.31 -0.75 4.56 4.12 1by6A14 TYR 53 HB2 0.00 -0.09 -0.10 -0.04 3.06 2.83 1by6A14 TYR 53 HB3 0.00 0.21 -0.36 -0.04 2.98 2.79 1by6A14 TYR 53 HD2 0.00 -0.00 0.04 -0.04 7.15 7.15 1by6A14 TYR 53 HE2 0.00 -0.02 0.01 -0.04 6.85 6.80 1by6A14 SER 54 H -0.08 0.27 0.09 -0.55 8.46 8.20 1by6A14 SER 54 HA -0.13 -0.11 0.41 -0.75 4.49 3.91 1by6A14 SER 54 HB2 -0.20 -0.09 0.14 -0.04 3.95 3.75 1by6A14 SER 54 HB3 -0.26 0.00 -0.01 -0.04 3.93 3.62 1by6A14 LYS 55 H -0.07 0.13 -0.02 -0.55 8.42 7.90 1by6A14 LYS 55 HA -0.06 0.26 0.80 -0.75 4.32 4.56 1by6A14 LYS 55 HB2 0.01 0.25 -0.03 -0.04 1.87 2.06 1by6A14 LYS 55 HB3 -0.01 -0.06 -0.05 -0.04 1.79 1.63 1by6A14 LYS 55 HG2 -0.01 -0.05 -0.13 -0.04 1.46 1.24 1by6A14 LYS 55 HG3 0.00 0.01 0.10 -0.04 1.46 1.53 1by6A14 LYS 55 HD2 0.02 0.05 -0.00 -0.04 1.69 1.72 1by6A14 LYS 55 HD3 0.01 -0.05 -0.06 -0.04 1.68 1.53 1by6A14 LYS 55 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1by6A14 LYS 55 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1by6A14 SER 56 H -0.06 -0.02 -0.03 -0.55 8.46 7.81 1by6A14 SER 56 HA -0.02 0.15 0.61 -0.75 4.49 4.48 1by6A14 SER 56 HB2 -0.03 0.08 -0.05 -0.04 3.95 3.92 1by6A14 SER 56 HB3 -0.02 0.02 0.03 -0.04 3.93 3.92 1by6A14 THR 57 H -0.06 -0.03 -0.03 -0.55 8.28 7.62 1by6A14 THR 57 HA -0.04 0.12 0.40 -0.75 4.39 4.12 1by6A14 THR 57 HB -0.07 -0.07 0.13 -0.04 4.32 4.27 1by6A14 THR 57 HG23 -0.04 0.03 -0.08 -0.04 1.22 1.10 1by6A14 ALA 58 H -0.07 0.04 -0.11 -0.55 8.40 7.72 1by6A14 ALA 58 HA -0.03 0.01 0.32 -0.75 4.34 3.90 1by6A14 ALA 58 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 1by6A14 ALA 59 H -0.02 -0.13 -1.12 -0.55 8.40 6.57 1by6A14 ALA 59 HA 0.02 0.07 0.43 -0.75 4.34 4.10 1by6A14 ALA 59 HB3 -0.00 -0.00 0.05 -0.04 1.41 1.41 1by6A14 MET 60 H 0.03 -0.09 -0.06 -0.55 8.47 7.80 1by6A14 MET 60 HA -0.03 0.03 0.35 -0.75 4.52 4.13 1by6A14 MET 60 HB2 -0.07 0.30 0.16 -0.04 2.15 2.50 1by6A14 MET 60 HB3 -0.00 0.08 -0.26 -0.04 2.03 1.81 1by6A14 MET 60 HG2 -0.33 -0.02 0.02 -0.04 2.63 2.25 1by6A14 MET 60 HG3 -0.22 0.01 0.08 -0.04 2.56 2.39 1by6A14 MET 60 HE3 -0.14 -0.01 -0.03 -0.04 2.10 1.87 1by6A14 SER 61 H 0.01 0.11 0.07 -0.55 8.46 8.10 1by6A14 SER 61 HA 0.02 -0.06 0.37 -0.75 4.49 4.07 1by6A14 SER 61 HB2 0.02 0.20 -0.03 -0.04 3.95 4.10 1by6A14 SER 61 HB3 0.02 -0.02 0.08 -0.04 3.93 3.96 1by6A14 THR 62 H 0.03 0.00 -0.01 -0.55 8.28 7.76 1by6A14 THR 62 HA 0.02 -0.08 0.31 -0.75 4.39 3.89 1by6A14 THR 62 HB 0.04 0.12 -0.34 -0.04 4.32 4.10 1by6A14 THR 62 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 1by6A14 TYR 63 H 0.08 -0.02 -0.24 -0.55 8.29 7.56 1by6A14 TYR 63 HA -0.04 -0.03 0.43 -0.75 4.56 4.17 1by6A14 TYR 63 HB2 -0.02 0.42 -0.35 -0.04 3.06 3.07 1by6A14 TYR 63 HB3 -0.02 -0.03 -0.01 -0.04 2.98 2.87 1by6A14 TYR 63 HD2 -0.02 0.04 -0.15 -0.04 7.15 6.97 1by6A14 TYR 63 HE2 -0.01 -0.04 -0.05 -0.04 6.85 6.71 1by6A14 THR 64 H -0.15 0.00 0.06 -0.55 8.28 7.65 1by6A14 THR 64 HA 0.04 0.27 0.86 -0.75 4.39 4.81 1by6A14 THR 64 HB -0.10 -0.08 0.09 -0.04 4.32 4.20 1by6A14 THR 64 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.17 1by6A14 GLY 65 H -0.25 -0.08 0.06 -0.55 8.43 7.61 1by6A14 GLY 65 HA2 -0.19 0.30 0.86 -0.51 4.01 4.48 1by6A14 GLY 65 HA3 -0.45 -0.07 0.39 -0.51 4.01 3.37 1by6A14 ILE 66 H -1.09 0.12 0.15 -0.55 8.25 6.88 1by6A14 ILE 66 HA -0.26 0.19 0.65 -0.75 4.18 4.01 1by6A14 ILE 66 HB 0.28 -0.03 -0.01 -0.04 1.89 2.09 1by6A14 ILE 66 HG12 0.07 0.13 -0.05 -0.04 1.49 1.60 1by6A14 ILE 66 HG13 0.00 -0.09 -0.82 -0.04 1.21 0.26 1by6A14 ILE 66 HG23 0.17 -0.00 0.13 -0.04 0.93 1.18 1by6A14 ILE 66 HD13 0.16 -0.01 -0.05 -0.04 0.88 0.94 1by6A14 PHE 67 H -0.70 0.06 0.06 -0.55 8.34 7.22 1by6A14 PHE 67 HA -0.04 0.05 0.45 -0.75 4.62 4.32 1by6A14 PHE 67 HB2 -0.02 -0.05 0.02 -0.04 3.15 3.06 1by6A14 PHE 67 HB3 -0.02 0.31 0.15 -0.04 3.06 3.46 1by6A14 PHE 67 HD2 -0.02 0.12 -0.25 -0.04 7.28 7.09 1by6A14 PHE 67 HE2 -0.01 0.06 -0.02 -0.04 7.38 7.37 1by6A14 PHE 67 HZ -0.00 0.05 0.00 -0.04 7.32 7.33 1by6A14 THR 68 H 0.06 0.18 0.08 -0.55 8.28 8.05 1by6A14 THR 68 HA 0.06 0.17 0.63 -0.75 4.39 4.50 1by6A14 THR 68 HB -0.03 0.04 0.16 -0.04 4.32 4.45 1by6A14 THR 68 HG23 -0.15 0.03 -0.33 -0.04 1.22 0.73 1by6A14 ASP 69 H 0.09 0.17 0.08 -0.55 8.40 8.18 1by6A14 ASP 69 HA 0.02 0.20 0.66 -0.75 4.63 4.76 1by6A14 ASP 69 HB2 0.02 -0.10 -0.25 -0.04 2.71 2.34 1by6A14 ASP 69 HB3 0.02 0.03 -0.05 -0.04 2.70 2.66 1by6A14 GLN 70 H 0.02 0.27 0.05 -0.55 8.47 8.25 1by6A14 GLN 70 HA 0.01 0.11 0.37 -0.75 4.36 4.10 1by6A14 GLN 70 HB2 0.01 0.02 -0.07 -0.04 2.15 2.07 1by6A14 GLN 70 HB3 0.01 0.20 -0.05 -0.04 2.02 2.14 1by6A14 GLN 70 HG2 0.00 0.02 -0.03 -0.04 2.40 2.35 1by6A14 GLN 70 HG3 -0.00 0.02 -0.27 -0.04 2.39 2.09 1by6A14 GLN 70 HE21 -0.01 0.00 -0.06 -0.04 6.97 6.86 1by6A14 GLN 70 HE22 -0.00 0.03 -0.00 -0.04 7.69 7.67 1by6A14 VAL 71 H 0.02 0.97 0.25 -0.55 8.24 8.93 1by6A14 VAL 71 HA -0.02 0.11 0.44 -0.75 4.13 3.91 1by6A14 VAL 71 HB 0.00 0.01 0.08 -0.04 2.12 2.17 1by6A14 VAL 71 HG13 -0.13 -0.00 0.05 -0.04 0.97 0.85 1by6A14 VAL 71 HG23 -0.05 0.00 0.04 -0.04 0.95 0.90 1by6A14 LEU 72 H 0.03 0.01 -1.16 -0.55 8.37 6.70 1by6A14 LEU 72 HA 0.04 0.19 0.70 -0.75 4.35 4.52 1by6A14 LEU 72 HB2 0.11 -0.05 -0.39 -0.04 1.64 1.27 1by6A14 LEU 72 HB3 0.05 0.03 -0.06 -0.04 1.64 1.62 1by6A14 LEU 72 HG 0.10 0.07 -0.01 -0.04 1.64 1.76 1by6A14 LEU 72 HD13 0.06 0.02 0.01 -0.04 0.93 0.97 1by6A14 LEU 72 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.83 1by6A14 SER 73 H 0.01 0.26 -0.29 -0.55 8.46 7.89 1by6A14 SER 73 HA 0.01 0.03 0.38 -0.75 4.49 4.16 1by6A14 SER 73 HB2 0.01 0.11 -0.37 -0.04 3.95 3.66 1by6A14 SER 73 HB3 0.01 0.06 -0.03 -0.04 3.93 3.93 1by6A14 VAL 74 H 0.01 0.02 0.01 -0.55 8.24 7.73 1by6A14 VAL 74 HA 0.00 0.34 0.79 -0.75 4.13 4.50 1by6A14 VAL 74 HB -0.00 -0.07 0.05 -0.04 2.12 2.06 1by6A14 VAL 74 HG13 -0.00 0.02 -0.11 -0.04 0.97 0.84 1by6A14 VAL 74 HG23 -0.00 0.06 -0.19 -0.04 0.95 0.78 1by6A14 LEU 75 H 0.00 -0.02 0.07 -0.55 8.37 7.88 1by6A14 LEU 75 HA 0.00 0.16 0.38 -0.75 4.35 4.14 1by6A14 LEU 75 HB2 0.01 -0.03 0.13 -0.04 1.64 1.70 1by6A14 LEU 75 HB3 0.01 -0.01 0.03 -0.04 1.64 1.62 1by6A14 LEU 75 HG 0.00 0.02 -0.01 -0.04 1.64 1.61 1by6A14 LEU 75 HD13 0.00 0.02 -0.03 -0.04 0.93 0.88 1by6A14 LEU 75 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 1by6A14 LYS 76 H 0.01 -0.01 -0.16 -0.55 8.42 7.70 1by6A14 LYS 76 HA 0.00 0.13 0.36 -0.75 4.32 4.05 1by6A14 LYS 76 HB2 0.01 0.01 0.04 -0.04 1.87 1.89 1by6A14 LYS 76 HB3 0.00 -0.16 -0.09 -0.04 1.79 1.50 1by6A14 LYS 76 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.37 1by6A14 LYS 76 HG3 0.00 0.07 0.06 -0.04 1.46 1.55 1by6A14 LYS 76 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1by6A14 LYS 76 HD3 0.00 0.01 -0.00 -0.04 1.68 1.66 1by6A14 LYS 76 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1by6A14 LYS 76 HE3 0.00 0.03 0.04 -0.04 2.99 3.02 1by6A14 GLY 77 H 0.00 -0.03 -0.80 -0.55 8.43 7.05 1by6A14 GLY 77 HA2 0.00 0.13 0.23 -0.51 4.01 3.87 1by6A14 GLY 77 HA3 0.00 0.16 0.73 -0.51 4.01 4.40 1by6A14 GLU 78 H 0.00 -0.10 -0.18 -0.55 8.60 7.78 1by6A14 GLU 78 HA 0.00 0.27 0.41 -0.75 4.29 4.22 1by6A14 GLU 78 HB2 0.00 0.29 0.25 -0.04 2.09 2.59 1by6A14 GLU 78 HB3 0.00 -0.10 -0.40 -0.04 1.99 1.45 1by6A14 GLU 78 HG2 0.00 -0.01 -0.05 -0.04 2.34 2.24 1by6A14 GLU 78 HG3 0.00 -0.03 -0.36 -0.04 2.34 1.92 1by6A14 GLU 79 H 0.00 0.02 -0.05 -0.55 8.60 8.04 1by6A14 GLU 79 HA 0.00 0.10 0.14 -0.75 4.29 3.78 1by6A14 GLU 79 HB2 0.00 0.06 0.06 -0.04 2.09 2.17 1by6A14 GLU 79 HB3 0.00 0.03 0.05 -0.04 1.99 2.03 1by6A14 GLU 79 HG2 0.00 -0.13 -0.07 -0.04 2.34 2.11 1by6A14 GLU 79 HG3 0.00 0.05 -0.07 -0.04 2.34 2.29