============================================================================= 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 -9.961 0.790 5.317 -99.200 -91.000 TYR 20 0.840 2.046 1.159 -0.567 -99.200 -91.000 PHE 24 1.000 10.733 3.297 -1.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1by6A17 ALA 44 HA -0.00 -0.09 0.18 -0.75 4.34 3.67 1by6A17 ALA 44 HB3 -0.00 -0.01 0.03 -0.04 1.41 1.39 1by6A17 VAL 45 H -0.00 0.14 -0.04 -0.55 8.24 7.78 1by6A17 VAL 45 HA -0.00 0.17 0.85 -0.75 4.13 4.40 1by6A17 VAL 45 HB -0.00 -0.03 0.15 -0.04 2.12 2.20 1by6A17 VAL 45 HG13 -0.00 0.00 -0.04 -0.04 0.97 0.88 1by6A17 VAL 45 HG23 -0.00 0.02 -0.31 -0.04 0.95 0.61 1by6A17 ASP 46 H -0.00 0.08 -0.01 -0.55 8.40 7.92 1by6A17 ASP 46 HA 0.00 0.20 0.84 -0.75 4.63 4.91 1by6A17 ASP 46 HB2 -0.00 0.02 -0.03 -0.04 2.71 2.66 1by6A17 ASP 46 HB3 -0.00 -0.09 -0.09 -0.04 2.70 2.48 1by6A17 GLU 47 H -0.01 -0.02 0.08 -0.55 8.60 8.11 1by6A17 GLU 47 HA -0.01 0.03 0.32 -0.75 4.29 3.87 1by6A17 GLU 47 HB2 -0.01 0.02 0.13 -0.04 2.09 2.19 1by6A17 GLU 47 HB3 -0.01 -0.02 0.16 -0.04 1.99 2.08 1by6A17 GLU 47 HG2 -0.01 0.00 -0.00 -0.04 2.34 2.29 1by6A17 GLU 47 HG3 -0.01 0.02 -0.21 -0.04 2.34 2.10 1by6A17 LYS 48 H -0.01 0.11 0.09 -0.55 8.42 8.06 1by6A17 LYS 48 HA -0.00 0.10 0.40 -0.75 4.32 4.06 1by6A17 LYS 48 HB2 0.00 -0.07 0.17 -0.04 1.87 1.93 1by6A17 LYS 48 HB3 -0.00 0.24 -0.45 -0.04 1.79 1.53 1by6A17 LYS 48 HG2 0.00 0.30 -0.01 -0.04 1.46 1.71 1by6A17 LYS 48 HG3 0.01 -0.17 -0.11 -0.04 1.46 1.15 1by6A17 LYS 48 HD2 0.01 -0.10 0.09 -0.04 1.69 1.64 1by6A17 LYS 48 HD3 0.00 -0.07 0.12 -0.04 1.68 1.70 1by6A17 LYS 48 HE2 0.00 0.06 -0.01 -0.04 2.99 3.00 1by6A17 LYS 48 HE3 0.00 0.05 0.00 -0.04 2.99 3.01 1by6A17 LEU 49 H 0.01 0.13 0.12 -0.55 8.37 8.08 1by6A17 LEU 49 HA 0.01 0.09 0.37 -0.75 4.35 4.07 1by6A17 LEU 49 HB2 0.01 -0.03 0.23 -0.04 1.64 1.81 1by6A17 LEU 49 HB3 0.02 0.01 0.10 -0.04 1.64 1.72 1by6A17 LEU 49 HG 0.01 0.01 0.06 -0.04 1.64 1.68 1by6A17 LEU 49 HD13 0.01 0.02 0.02 -0.04 0.93 0.93 1by6A17 LEU 49 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 1by6A17 ARG 50 H 0.02 0.01 0.03 -0.55 8.46 7.97 1by6A17 ARG 50 HA 0.08 0.25 0.71 -0.75 4.34 4.62 1by6A17 ARG 50 HB2 0.04 0.09 0.04 -0.04 1.90 2.04 1by6A17 ARG 50 HB3 0.03 -0.05 0.16 -0.04 1.80 1.90 1by6A17 ARG 50 HG2 0.05 -0.17 -0.10 -0.04 1.67 1.41 1by6A17 ARG 50 HG3 0.11 -0.09 -0.17 -0.04 1.67 1.47 1by6A17 ARG 50 HD2 0.03 0.02 -0.06 -0.04 3.22 3.17 1by6A17 ARG 50 HD3 0.05 0.07 -0.02 -0.04 3.22 3.28 1by6A17 ASP 51 H 0.02 0.06 0.01 -0.55 8.40 7.94 1by6A17 ASP 51 HA 0.01 0.10 0.19 -0.75 4.63 4.17 1by6A17 ASP 51 HB2 -0.00 -0.14 -0.36 -0.04 2.71 2.17 1by6A17 ASP 51 HB3 -0.02 0.21 0.04 -0.04 2.70 2.89 1by6A17 LEU 52 H 0.03 0.06 -0.15 -0.55 8.37 7.77 1by6A17 LEU 52 HA 0.04 0.03 0.22 -0.75 4.35 3.89 1by6A17 LEU 52 HB2 0.01 0.06 -0.60 -0.04 1.64 1.07 1by6A17 LEU 52 HB3 0.02 0.01 0.09 -0.04 1.64 1.72 1by6A17 LEU 52 HG 0.01 -0.05 -0.00 -0.04 1.64 1.56 1by6A17 LEU 52 HD13 0.00 0.01 -0.10 -0.04 0.93 0.80 1by6A17 LEU 52 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 1by6A17 TYR 53 H 0.11 0.16 -0.94 -0.55 8.29 7.08 1by6A17 TYR 53 HA -0.01 0.12 0.28 -0.75 4.56 4.19 1by6A17 TYR 53 HB2 -0.02 -0.10 -0.15 -0.04 3.06 2.76 1by6A17 TYR 53 HB3 -0.02 0.05 -0.08 -0.04 2.98 2.88 1by6A17 TYR 53 HD2 -0.01 0.00 0.05 -0.04 7.15 7.15 1by6A17 TYR 53 HE2 -0.01 0.01 0.01 -0.04 6.85 6.83 1by6A17 SER 54 H -0.03 0.49 -0.32 -0.55 8.46 8.06 1by6A17 SER 54 HA -0.05 -0.08 0.30 -0.75 4.49 3.91 1by6A17 SER 54 HB2 -0.25 -0.04 -0.73 -0.04 3.95 2.89 1by6A17 SER 54 HB3 -0.08 0.07 0.03 -0.04 3.93 3.91 1by6A17 LYS 55 H 0.06 0.53 -0.69 -0.55 8.42 7.76 1by6A17 LYS 55 HA 0.02 -0.08 0.36 -0.75 4.32 3.87 1by6A17 LYS 55 HB2 -0.00 0.21 0.19 -0.04 1.87 2.23 1by6A17 LYS 55 HB3 -0.00 -0.10 0.02 -0.04 1.79 1.67 1by6A17 LYS 55 HG2 0.00 -0.07 -0.11 -0.04 1.46 1.24 1by6A17 LYS 55 HG3 0.01 0.13 -0.29 -0.04 1.46 1.27 1by6A17 LYS 55 HD2 -0.01 0.24 -0.24 -0.04 1.69 1.64 1by6A17 LYS 55 HD3 -0.00 -0.07 -0.14 -0.04 1.68 1.42 1by6A17 LYS 55 HE2 0.00 -0.00 -0.25 -0.04 2.99 2.70 1by6A17 LYS 55 HE3 -0.02 -0.09 -0.14 -0.04 2.99 2.71 1by6A17 SER 56 H -0.00 0.07 0.08 -0.55 8.46 8.06 1by6A17 SER 56 HA -0.04 -0.03 0.33 -0.75 4.49 4.00 1by6A17 SER 56 HB2 -0.00 0.29 0.38 -0.04 3.95 4.58 1by6A17 SER 56 HB3 -0.01 -0.08 0.17 -0.04 3.93 3.97 1by6A17 THR 57 H 0.01 0.15 0.19 -0.55 8.28 8.08 1by6A17 THR 57 HA 0.01 0.03 0.29 -0.75 4.39 3.96 1by6A17 THR 57 HB 0.08 0.12 0.18 -0.04 4.32 4.66 1by6A17 THR 57 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22 1by6A17 ALA 58 H 0.01 -0.01 -0.27 -0.55 8.40 7.58 1by6A17 ALA 58 HA 0.06 -0.00 0.22 -0.75 4.34 3.86 1by6A17 ALA 58 HB3 0.05 0.01 -0.01 -0.04 1.41 1.43 1by6A17 ALA 59 H 0.02 0.12 -0.64 -0.55 8.40 7.36 1by6A17 ALA 59 HA 0.06 0.12 0.54 -0.75 4.34 4.30 1by6A17 ALA 59 HB3 0.08 0.04 0.03 -0.04 1.41 1.52 1by6A17 MET 60 H -0.06 0.11 -0.15 -0.55 8.47 7.82 1by6A17 MET 60 HA -0.08 0.10 0.42 -0.75 4.52 4.21 1by6A17 MET 60 HB2 -0.16 -0.06 0.09 -0.04 2.15 1.98 1by6A17 MET 60 HB3 -0.32 0.05 0.09 -0.04 2.03 1.81 1by6A17 MET 60 HG2 -0.17 -0.06 0.07 -0.04 2.63 2.43 1by6A17 MET 60 HG3 -0.14 0.09 0.18 -0.04 2.56 2.65 1by6A17 MET 60 HE3 -0.09 -0.00 -0.03 -0.04 2.10 1.93 1by6A17 SER 61 H -0.05 0.66 -0.40 -0.55 8.46 8.13 1by6A17 SER 61 HA -0.03 -0.08 0.31 -0.75 4.49 3.94 1by6A17 SER 61 HB2 -0.09 -0.04 -0.02 -0.04 3.95 3.76 1by6A17 SER 61 HB3 -0.07 0.13 -0.53 -0.04 3.93 3.41 1by6A17 THR 62 H 0.02 0.05 0.00 -0.55 8.28 7.80 1by6A17 THR 62 HA 0.03 -0.07 0.32 -0.75 4.39 3.91 1by6A17 THR 62 HB 0.03 0.17 -0.39 -0.04 4.32 4.08 1by6A17 THR 62 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.16 1by6A17 TYR 63 H 0.07 0.07 -0.18 -0.55 8.29 7.70 1by6A17 TYR 63 HA -0.06 -0.00 0.36 -0.75 4.56 4.10 1by6A17 TYR 63 HB2 -0.03 0.41 -0.88 -0.04 3.06 2.52 1by6A17 TYR 63 HB3 -0.02 -0.11 -0.20 -0.04 2.98 2.60 1by6A17 TYR 63 HD2 -0.04 0.11 -0.04 -0.04 7.15 7.14 1by6A17 TYR 63 HE2 -0.05 -0.04 -0.03 -0.04 6.85 6.70 1by6A17 THR 64 H -0.22 0.04 0.09 -0.55 8.28 7.64 1by6A17 THR 64 HA 0.01 0.23 0.84 -0.75 4.39 4.72 1by6A17 THR 64 HB -0.04 -0.06 0.13 -0.04 4.32 4.30 1by6A17 THR 64 HG23 0.02 0.01 0.01 -0.04 1.22 1.22 1by6A17 GLY 65 H -0.26 -0.05 0.11 -0.55 8.43 7.68 1by6A17 GLY 65 HA2 0.04 0.24 0.72 -0.51 4.01 4.50 1by6A17 GLY 65 HA3 0.06 -0.04 0.37 -0.51 4.01 3.90 1by6A17 ILE 66 H 0.16 0.12 0.05 -0.55 8.25 8.03 1by6A17 ILE 66 HA -0.25 0.18 0.59 -0.75 4.18 3.94 1by6A17 ILE 66 HB 0.10 -0.02 0.07 -0.04 1.89 1.99 1by6A17 ILE 66 HG12 0.12 0.27 -0.28 -0.04 1.49 1.56 1by6A17 ILE 66 HG13 0.05 -0.12 -0.72 -0.04 1.21 0.37 1by6A17 ILE 66 HG23 0.12 -0.00 0.08 -0.04 0.93 1.08 1by6A17 ILE 66 HD13 0.11 -0.01 -0.06 -0.04 0.88 0.88 1by6A17 PHE 67 H -1.01 0.19 0.04 -0.55 8.34 7.01 1by6A17 PHE 67 HA -0.01 0.17 0.88 -0.75 4.62 4.91 1by6A17 PHE 67 HB2 -0.02 -0.00 0.04 -0.04 3.15 3.12 1by6A17 PHE 67 HB3 -0.02 0.07 -0.08 -0.04 3.06 2.98 1by6A17 PHE 67 HD2 -0.04 -0.04 -0.08 -0.04 7.28 7.08 1by6A17 PHE 67 HE2 -0.05 0.04 0.05 -0.04 7.38 7.39 1by6A17 PHE 67 HZ -0.05 0.04 0.04 -0.04 7.32 7.30 1by6A17 THR 68 H 0.08 0.16 0.05 -0.55 8.28 8.02 1by6A17 THR 68 HA 0.03 0.17 0.54 -0.75 4.39 4.38 1by6A17 THR 68 HB -0.02 0.02 0.13 -0.04 4.32 4.41 1by6A17 THR 68 HG23 -0.15 0.02 -0.36 -0.04 1.22 0.69 1by6A17 ASP 69 H 0.10 0.19 0.02 -0.55 8.40 8.17 1by6A17 ASP 69 HA 0.03 0.17 0.70 -0.75 4.63 4.79 1by6A17 ASP 69 HB2 0.03 0.14 -0.12 -0.04 2.71 2.72 1by6A17 ASP 69 HB3 0.05 -0.05 0.02 -0.04 2.70 2.68 1by6A17 GLN 70 H 0.02 0.22 0.06 -0.55 8.47 8.23 1by6A17 GLN 70 HA 0.02 0.06 0.41 -0.75 4.36 4.09 1by6A17 GLN 70 HB2 0.01 0.01 -0.09 -0.04 2.15 2.04 1by6A17 GLN 70 HB3 0.02 0.23 0.05 -0.04 2.02 2.28 1by6A17 GLN 70 HG2 0.00 0.03 -0.02 -0.04 2.40 2.37 1by6A17 GLN 70 HG3 0.00 0.01 -0.20 -0.04 2.39 2.16 1by6A17 GLN 70 HE21 0.00 0.02 0.00 -0.04 6.97 6.96 1by6A17 GLN 70 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 1by6A17 VAL 71 H 0.04 0.99 0.14 -0.55 8.24 8.86 1by6A17 VAL 71 HA 0.00 0.09 0.48 -0.75 4.13 3.95 1by6A17 VAL 71 HB 0.04 -0.01 0.11 -0.04 2.12 2.22 1by6A17 VAL 71 HG13 -0.07 0.01 0.07 -0.04 0.97 0.94 1by6A17 VAL 71 HG23 -0.03 0.03 0.04 -0.04 0.95 0.94 1by6A17 LEU 72 H 0.03 0.38 -0.81 -0.55 8.37 7.42 1by6A17 LEU 72 HA 0.06 0.27 0.73 -0.75 4.35 4.66 1by6A17 LEU 72 HB2 0.04 -0.13 -0.41 -0.04 1.64 1.10 1by6A17 LEU 72 HB3 0.03 0.04 -0.16 -0.04 1.64 1.51 1by6A17 LEU 72 HG 0.03 0.01 0.04 -0.04 1.64 1.67 1by6A17 LEU 72 HD13 0.08 0.01 -0.15 -0.04 0.93 0.83 1by6A17 LEU 72 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77 1by6A17 SER 73 H 0.02 0.19 0.00 -0.55 8.46 8.13 1by6A17 SER 73 HA 0.01 0.21 0.75 -0.75 4.49 4.70 1by6A17 SER 73 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 1by6A17 SER 73 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 1by6A17 VAL 74 H 0.01 0.10 -0.53 -0.55 8.24 7.27 1by6A17 VAL 74 HA 0.00 0.22 0.69 -0.75 4.13 4.29 1by6A17 VAL 74 HB -0.01 0.00 -0.03 -0.04 2.12 2.05 1by6A17 VAL 74 HG13 -0.01 0.01 0.01 -0.04 0.97 0.94 1by6A17 VAL 74 HG23 -0.00 0.06 -0.23 -0.04 0.95 0.74 1by6A17 LEU 75 H 0.01 0.18 -0.40 -0.55 8.37 7.61 1by6A17 LEU 75 HA 0.03 0.05 0.23 -0.75 4.35 3.91 1by6A17 LEU 75 HB2 0.01 -0.01 -0.03 -0.04 1.64 1.58 1by6A17 LEU 75 HB3 0.01 0.03 -0.14 -0.04 1.64 1.51 1by6A17 LEU 75 HG 0.01 -0.00 -0.05 -0.04 1.64 1.56 1by6A17 LEU 75 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 1by6A17 LEU 75 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 1by6A17 LYS 76 H 0.00 -0.01 -0.68 -0.55 8.42 7.18 1by6A17 LYS 76 HA -0.00 0.06 0.31 -0.75 4.32 3.93 1by6A17 LYS 76 HB2 0.01 -0.08 -0.73 -0.04 1.87 1.02 1by6A17 LYS 76 HB3 0.00 -0.04 0.04 -0.04 1.79 1.75 1by6A17 LYS 76 HG2 0.00 0.24 0.34 -0.04 1.46 2.00 1by6A17 LYS 76 HG3 0.00 -0.07 0.05 -0.04 1.46 1.40 1by6A17 LYS 76 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.62 1by6A17 LYS 76 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.54 1by6A17 LYS 76 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 1by6A17 LYS 76 HE3 -0.01 0.09 0.06 -0.04 2.99 3.08 1by6A17 GLY 77 H -0.01 0.18 -0.00 -0.55 8.43 8.05 1by6A17 GLY 77 HA2 -0.00 0.01 0.37 -0.51 4.01 3.87 1by6A17 GLY 77 HA3 -0.00 0.11 0.55 -0.51 4.01 4.15 1by6A17 GLU 78 H -0.00 0.42 0.25 -0.55 8.60 8.73 1by6A17 GLU 78 HA 0.00 0.06 0.60 -0.75 4.29 4.20 1by6A17 GLU 78 HB2 -0.00 -0.01 -0.03 -0.04 2.09 2.01 1by6A17 GLU 78 HB3 -0.00 0.02 -0.02 -0.04 1.99 1.95 1by6A17 GLU 78 HG2 -0.00 -0.05 -0.71 -0.04 2.34 1.53 1by6A17 GLU 78 HG3 -0.00 -0.03 -0.09 -0.04 2.34 2.18 1by6A17 GLU 79 H 0.00 0.11 0.01 -0.55 8.60 8.18 1by6A17 GLU 79 HA 0.00 0.23 0.59 -0.75 4.29 4.36 1by6A17 GLU 79 HB2 0.00 0.08 -0.25 -0.04 2.09 1.88 1by6A17 GLU 79 HB3 0.00 -0.02 -0.05 -0.04 1.99 1.87 1by6A17 GLU 79 HG2 0.00 0.00 -0.02 -0.04 2.34 2.28 1by6A17 GLU 79 HG3 0.00 -0.00 0.02 -0.04 2.34 2.32