============================================================================= 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 -13.554 7.658 -3.132 -99.200 -91.000 TYR 20 0.840 3.805 8.709 -6.401 -99.200 -91.000 PHE 24 1.000 10.027 1.194 -2.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1by6A12 ALA 44 HA 0.00 -0.08 0.18 -0.75 4.34 3.68 1by6A12 ALA 44 HB3 0.00 -0.01 0.03 -0.04 1.41 1.39 1by6A12 VAL 45 H 0.00 0.14 -0.04 -0.55 8.24 7.80 1by6A12 VAL 45 HA 0.00 0.17 0.86 -0.75 4.13 4.41 1by6A12 VAL 45 HB 0.00 -0.01 0.16 -0.04 2.12 2.23 1by6A12 VAL 45 HG13 0.00 -0.01 -0.01 -0.04 0.97 0.91 1by6A12 VAL 45 HG23 0.00 0.02 -0.29 -0.04 0.95 0.64 1by6A12 ASP 46 H 0.00 0.22 -0.14 -0.55 8.40 7.94 1by6A12 ASP 46 HA 0.00 0.16 0.65 -0.75 4.63 4.69 1by6A12 ASP 46 HB2 0.00 -0.06 -0.22 -0.04 2.71 2.39 1by6A12 ASP 46 HB3 0.00 0.01 0.19 -0.04 2.70 2.86 1by6A12 GLU 47 H 0.00 0.18 -0.11 -0.55 8.60 8.12 1by6A12 GLU 47 HA 0.00 0.19 0.76 -0.75 4.29 4.49 1by6A12 GLU 47 HB2 0.00 0.03 -0.21 -0.04 2.09 1.87 1by6A12 GLU 47 HB3 0.00 0.03 0.15 -0.04 1.99 2.13 1by6A12 GLU 47 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 1by6A12 GLU 47 HG3 0.00 -0.05 0.11 -0.04 2.34 2.36 1by6A12 LYS 48 H 0.00 0.19 -0.16 -0.55 8.42 7.90 1by6A12 LYS 48 HA 0.01 0.21 0.83 -0.75 4.32 4.60 1by6A12 LYS 48 HB2 0.01 -0.04 -0.00 -0.04 1.87 1.79 1by6A12 LYS 48 HB3 0.01 -0.00 0.17 -0.04 1.79 1.92 1by6A12 LYS 48 HG2 0.01 0.05 0.07 -0.04 1.46 1.55 1by6A12 LYS 48 HG3 0.01 0.01 0.03 -0.04 1.46 1.46 1by6A12 LYS 48 HD2 0.01 -0.04 0.09 -0.04 1.69 1.71 1by6A12 LYS 48 HD3 0.01 0.06 0.03 -0.04 1.68 1.75 1by6A12 LYS 48 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 1by6A12 LYS 48 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1by6A12 LEU 49 H 0.01 0.22 -0.25 -0.55 8.37 7.80 1by6A12 LEU 49 HA 0.00 0.02 0.27 -0.75 4.35 3.90 1by6A12 LEU 49 HB2 0.01 0.02 -0.00 -0.04 1.64 1.63 1by6A12 LEU 49 HB3 0.01 0.01 -0.06 -0.04 1.64 1.57 1by6A12 LEU 49 HG 0.00 -0.04 -0.02 -0.04 1.64 1.54 1by6A12 LEU 49 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 1by6A12 LEU 49 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 1by6A12 ARG 50 H 0.01 0.13 0.11 -0.55 8.46 8.15 1by6A12 ARG 50 HA 0.02 0.11 0.44 -0.75 4.34 4.17 1by6A12 ARG 50 HB2 0.01 0.08 0.17 -0.04 1.90 2.11 1by6A12 ARG 50 HB3 0.01 0.03 0.21 -0.04 1.80 2.00 1by6A12 ARG 50 HG2 0.05 0.02 0.13 -0.04 1.67 1.83 1by6A12 ARG 50 HG3 0.07 -0.19 0.02 -0.04 1.67 1.53 1by6A12 ARG 50 HD2 0.06 -0.00 0.04 -0.04 3.22 3.28 1by6A12 ARG 50 HD3 0.03 0.05 0.05 -0.04 3.22 3.31 1by6A12 ASP 51 H 0.03 0.78 0.34 -0.55 8.40 9.00 1by6A12 ASP 51 HA 0.04 0.04 0.25 -0.75 4.63 4.21 1by6A12 ASP 51 HB2 0.02 0.01 0.07 -0.04 2.71 2.77 1by6A12 ASP 51 HB3 0.02 0.02 -0.02 -0.04 2.70 2.69 1by6A12 LEU 52 H 0.04 0.05 -0.55 -0.55 8.37 7.36 1by6A12 LEU 52 HA 0.03 0.12 0.20 -0.75 4.35 3.94 1by6A12 LEU 52 HB2 0.04 0.05 0.05 -0.04 1.64 1.74 1by6A12 LEU 52 HB3 0.08 -0.08 0.06 -0.04 1.64 1.65 1by6A12 LEU 52 HG 0.06 -0.03 -0.30 -0.04 1.64 1.33 1by6A12 LEU 52 HD13 0.03 0.02 -0.03 -0.04 0.93 0.91 1by6A12 LEU 52 HD23 0.07 0.01 -0.03 -0.04 0.89 0.90 1by6A12 TYR 53 H 0.18 0.20 -0.13 -0.55 8.29 7.99 1by6A12 TYR 53 HA 0.00 -0.05 0.36 -0.75 4.56 4.12 1by6A12 TYR 53 HB2 0.00 -0.02 0.13 -0.04 3.06 3.13 1by6A12 TYR 53 HB3 0.00 0.08 -0.01 -0.04 2.98 3.02 1by6A12 TYR 53 HD2 0.00 0.00 -0.05 -0.04 7.15 7.06 1by6A12 TYR 53 HE2 0.00 0.02 -0.01 -0.04 6.85 6.82 1by6A12 SER 54 H 0.11 0.19 -0.58 -0.55 8.46 7.63 1by6A12 SER 54 HA 0.02 0.03 0.48 -0.75 4.49 4.26 1by6A12 SER 54 HB2 0.06 -0.05 0.07 -0.04 3.95 3.99 1by6A12 SER 54 HB3 0.06 -0.03 0.12 -0.04 3.93 4.04 1by6A12 LYS 55 H 0.00 0.72 -0.30 -0.55 8.42 8.28 1by6A12 LYS 55 HA -0.02 0.10 0.62 -0.75 4.32 4.26 1by6A12 LYS 55 HB2 0.01 -0.04 0.00 -0.04 1.87 1.80 1by6A12 LYS 55 HB3 -0.00 -0.04 0.14 -0.04 1.79 1.85 1by6A12 LYS 55 HG2 0.00 0.25 -0.22 -0.04 1.46 1.45 1by6A12 LYS 55 HG3 0.01 -0.06 -0.69 -0.04 1.46 0.68 1by6A12 LYS 55 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 1by6A12 LYS 55 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 1by6A12 LYS 55 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.87 1by6A12 LYS 55 HE3 0.01 -0.06 -0.11 -0.04 2.99 2.79 1by6A12 SER 56 H -0.07 0.11 0.02 -0.55 8.46 7.98 1by6A12 SER 56 HA -0.01 0.21 0.95 -0.75 4.49 4.89 1by6A12 SER 56 HB2 -0.03 -0.10 -0.04 -0.04 3.95 3.73 1by6A12 SER 56 HB3 -0.01 -0.03 -0.04 -0.04 3.93 3.82 1by6A12 THR 57 H -0.14 0.21 0.13 -0.55 8.28 7.93 1by6A12 THR 57 HA -0.05 0.19 0.85 -0.75 4.39 4.63 1by6A12 THR 57 HB -0.08 -0.02 0.02 -0.04 4.32 4.20 1by6A12 THR 57 HG23 -0.26 0.03 -0.01 -0.04 1.22 0.94 1by6A12 ALA 58 H -0.09 0.10 -0.38 -0.55 8.40 7.48 1by6A12 ALA 58 HA -0.10 0.14 0.51 -0.75 4.34 4.13 1by6A12 ALA 58 HB3 -0.07 0.01 0.09 -0.04 1.41 1.40 1by6A12 ALA 59 H -0.05 0.52 -0.48 -0.55 8.40 7.85 1by6A12 ALA 59 HA -0.00 -0.00 0.24 -0.75 4.34 3.82 1by6A12 ALA 59 HB3 -0.05 -0.02 -0.09 -0.04 1.41 1.22 1by6A12 MET 60 H -0.01 -0.13 -0.60 -0.55 8.47 7.18 1by6A12 MET 60 HA 0.03 0.12 0.33 -0.75 4.52 4.25 1by6A12 MET 60 HB2 -0.00 -0.01 -0.13 -0.04 2.15 1.97 1by6A12 MET 60 HB3 -0.00 0.09 0.11 -0.04 2.03 2.19 1by6A12 MET 60 HG2 0.02 0.03 -0.18 -0.04 2.63 2.46 1by6A12 MET 60 HG3 0.01 0.02 -0.05 -0.04 2.56 2.50 1by6A12 MET 60 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 1by6A12 SER 61 H 0.02 0.11 0.04 -0.55 8.46 8.08 1by6A12 SER 61 HA 0.02 0.07 0.29 -0.75 4.49 4.12 1by6A12 SER 61 HB2 0.01 -0.01 0.06 -0.04 3.95 3.97 1by6A12 SER 61 HB3 0.01 0.03 0.11 -0.04 3.93 4.04 1by6A12 THR 62 H 0.01 0.10 0.06 -0.55 8.28 7.91 1by6A12 THR 62 HA 0.01 0.00 0.39 -0.75 4.39 4.04 1by6A12 THR 62 HB 0.05 0.17 -0.49 -0.04 4.32 4.01 1by6A12 THR 62 HG23 0.09 0.00 -0.10 -0.04 1.22 1.17 1by6A12 TYR 63 H 0.14 1.01 -0.05 -0.55 8.29 8.83 1by6A12 TYR 63 HA 0.00 0.13 0.79 -0.75 4.56 4.73 1by6A12 TYR 63 HB2 -0.00 -0.11 -0.03 -0.04 3.06 2.88 1by6A12 TYR 63 HB3 0.00 0.11 0.20 -0.04 2.98 3.25 1by6A12 TYR 63 HD2 0.01 0.03 -0.04 -0.04 7.15 7.11 1by6A12 TYR 63 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.77 1by6A12 THR 64 H -0.01 -0.01 -0.30 -0.55 8.28 7.41 1by6A12 THR 64 HA 0.13 0.29 0.91 -0.75 4.39 4.97 1by6A12 THR 64 HB 0.05 -0.12 0.01 -0.04 4.32 4.22 1by6A12 THR 64 HG23 0.07 0.02 -0.05 -0.04 1.22 1.21 1by6A12 GLY 65 H -0.04 0.02 0.08 -0.55 8.43 7.95 1by6A12 GLY 65 HA2 0.02 0.12 0.73 -0.51 4.01 4.37 1by6A12 GLY 65 HA3 -0.18 -0.01 0.32 -0.51 4.01 3.62 1by6A12 ILE 66 H -0.67 0.13 0.12 -0.55 8.25 7.28 1by6A12 ILE 66 HA -0.27 0.04 0.35 -0.75 4.18 3.54 1by6A12 ILE 66 HB -0.30 0.24 -0.30 -0.04 1.89 1.49 1by6A12 ILE 66 HG12 -0.08 -0.04 0.15 -0.04 1.49 1.49 1by6A12 ILE 66 HG13 -0.19 -0.00 0.08 -0.04 1.21 1.06 1by6A12 ILE 66 HG23 0.08 0.02 -0.22 -0.04 0.93 0.77 1by6A12 ILE 66 HD13 -0.14 -0.00 0.00 -0.04 0.88 0.70 1by6A12 PHE 67 H -1.10 0.14 0.14 -0.55 8.34 6.97 1by6A12 PHE 67 HA -0.01 0.18 0.88 -0.75 4.62 4.92 1by6A12 PHE 67 HB2 0.00 0.07 0.02 -0.04 3.15 3.21 1by6A12 PHE 67 HB3 0.00 0.08 -0.06 -0.04 3.06 3.04 1by6A12 PHE 67 HD2 -0.00 0.11 -0.03 -0.04 7.28 7.31 1by6A12 PHE 67 HE2 -0.00 0.11 0.08 -0.04 7.38 7.53 1by6A12 PHE 67 HZ -0.01 0.01 0.03 -0.04 7.32 7.31 1by6A12 THR 68 H 0.09 0.29 0.18 -0.55 8.28 8.29 1by6A12 THR 68 HA 0.09 0.12 0.62 -0.75 4.39 4.46 1by6A12 THR 68 HB -0.01 -0.03 0.04 -0.04 4.32 4.28 1by6A12 THR 68 HG23 -0.11 0.03 -0.40 -0.04 1.22 0.70 1by6A12 ASP 69 H 0.04 0.13 0.01 -0.55 8.40 8.03 1by6A12 ASP 69 HA 0.02 0.00 0.36 -0.75 4.63 4.26 1by6A12 ASP 69 HB2 0.02 0.02 -0.73 -0.04 2.71 1.97 1by6A12 ASP 69 HB3 0.02 0.03 0.06 -0.04 2.70 2.77 1by6A12 GLN 70 H 0.02 0.16 0.03 -0.55 8.47 8.13 1by6A12 GLN 70 HA 0.01 0.05 0.36 -0.75 4.36 4.03 1by6A12 GLN 70 HB2 0.03 0.16 0.27 -0.04 2.15 2.57 1by6A12 GLN 70 HB3 0.02 -0.01 0.04 -0.04 2.02 2.02 1by6A12 GLN 70 HG2 0.02 -0.04 -0.68 -0.04 2.40 1.66 1by6A12 GLN 70 HG3 0.02 0.04 -0.10 -0.04 2.39 2.30 1by6A12 GLN 70 HE21 0.01 0.03 -0.02 -0.04 6.97 6.94 1by6A12 GLN 70 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 1by6A12 VAL 71 H 0.04 0.96 0.11 -0.55 8.24 8.81 1by6A12 VAL 71 HA 0.00 0.07 0.42 -0.75 4.13 3.87 1by6A12 VAL 71 HB 0.08 0.06 0.03 -0.04 2.12 2.26 1by6A12 VAL 71 HG13 -0.04 -0.01 0.07 -0.04 0.97 0.95 1by6A12 VAL 71 HG23 0.02 0.02 0.02 -0.04 0.95 0.97 1by6A12 LEU 72 H 0.03 0.36 -0.98 -0.55 8.37 7.24 1by6A12 LEU 72 HA 0.04 0.12 0.41 -0.75 4.35 4.16 1by6A12 LEU 72 HB2 0.12 0.02 -0.72 -0.04 1.64 1.02 1by6A12 LEU 72 HB3 0.06 -0.07 -0.03 -0.04 1.64 1.56 1by6A12 LEU 72 HG 0.18 0.11 0.06 -0.04 1.64 1.95 1by6A12 LEU 72 HD13 0.08 -0.01 0.05 -0.04 0.93 1.01 1by6A12 LEU 72 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 1by6A12 SER 73 H 0.01 0.13 -0.06 -0.55 8.46 7.99 1by6A12 SER 73 HA 0.01 -0.02 0.24 -0.75 4.49 3.97 1by6A12 SER 73 HB2 0.02 -0.16 -0.53 -0.04 3.95 3.23 1by6A12 SER 73 HB3 0.01 0.24 0.25 -0.04 3.93 4.39 1by6A12 VAL 74 H -0.00 0.12 0.10 -0.55 8.24 7.91 1by6A12 VAL 74 HA -0.00 0.27 0.85 -0.75 4.13 4.50 1by6A12 VAL 74 HB -0.01 -0.03 0.05 -0.04 2.12 2.09 1by6A12 VAL 74 HG13 -0.01 0.01 0.06 -0.04 0.97 1.00 1by6A12 VAL 74 HG23 -0.00 0.04 -0.10 -0.04 0.95 0.85 1by6A12 LEU 75 H -0.00 -0.03 -0.07 -0.55 8.37 7.72 1by6A12 LEU 75 HA -0.00 0.21 0.68 -0.75 4.35 4.48 1by6A12 LEU 75 HB2 -0.00 -0.06 0.06 -0.04 1.64 1.59 1by6A12 LEU 75 HB3 -0.00 0.02 -0.03 -0.04 1.64 1.59 1by6A12 LEU 75 HG -0.00 0.02 -0.02 -0.04 1.64 1.60 1by6A12 LEU 75 HD13 -0.00 0.01 0.05 -0.04 0.93 0.95 1by6A12 LEU 75 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 1by6A12 LYS 76 H 0.00 0.01 -0.23 -0.55 8.42 7.64 1by6A12 LYS 76 HA 0.00 0.27 0.67 -0.75 4.32 4.50 1by6A12 LYS 76 HB2 0.00 0.12 -0.22 -0.04 1.87 1.73 1by6A12 LYS 76 HB3 0.00 -0.11 0.09 -0.04 1.79 1.74 1by6A12 LYS 76 HG2 0.00 -0.10 0.15 -0.04 1.46 1.47 1by6A12 LYS 76 HG3 0.00 0.08 0.05 -0.04 1.46 1.55 1by6A12 LYS 76 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 1by6A12 LYS 76 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 1by6A12 LYS 76 HE2 0.00 -0.00 0.01 -0.04 2.99 2.95 1by6A12 LYS 76 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 1by6A12 GLY 77 H 0.00 0.23 -0.22 -0.55 8.43 7.89 1by6A12 GLY 77 HA2 0.00 0.08 0.37 -0.51 4.01 3.95 1by6A12 GLY 77 HA3 0.00 0.06 0.38 -0.51 4.01 3.95 1by6A12 GLU 78 H 0.00 0.61 0.39 -0.55 8.60 9.06 1by6A12 GLU 78 HA 0.01 0.08 0.44 -0.75 4.29 4.06 1by6A12 GLU 78 HB2 0.01 0.14 -0.21 -0.04 2.09 1.99 1by6A12 GLU 78 HB3 0.00 -0.04 -0.02 -0.04 1.99 1.89 1by6A12 GLU 78 HG2 0.01 -0.03 0.07 -0.04 2.34 2.35 1by6A12 GLU 78 HG3 0.01 -0.03 0.21 -0.04 2.34 2.48 1by6A12 GLU 79 H 0.00 0.15 -0.00 -0.55 8.60 8.20 1by6A12 GLU 79 HA 0.00 0.08 0.20 -0.75 4.29 3.81 1by6A12 GLU 79 HB2 0.00 0.05 0.12 -0.04 2.09 2.22 1by6A12 GLU 79 HB3 0.00 -0.08 0.03 -0.04 1.99 1.90 1by6A12 GLU 79 HG2 0.00 -0.00 0.02 -0.04 2.34 2.32 1by6A12 GLU 79 HG3 0.00 0.01 0.02 -0.04 2.34 2.34