============================================================================= 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 -9.390 0.480 -2.595 -99.200 -91.000 TYR 20 0.840 3.409 3.182 -2.201 -99.200 -91.000 PHE 24 1.000 10.470 -1.226 0.791 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1by6A11 ALA 44 HA 0.00 -0.07 0.23 -0.75 4.34 3.74 1by6A11 ALA 44 HB3 0.00 0.00 0.02 -0.04 1.41 1.40 1by6A11 VAL 45 H 0.00 0.16 0.10 -0.55 8.24 7.95 1by6A11 VAL 45 HA 0.01 0.19 0.83 -0.75 4.13 4.40 1by6A11 VAL 45 HB 0.00 0.00 0.09 -0.04 2.12 2.18 1by6A11 VAL 45 HG13 0.00 0.01 0.06 -0.04 0.97 1.00 1by6A11 VAL 45 HG23 0.00 0.02 -0.06 -0.04 0.95 0.88 1by6A11 ASP 46 H 0.00 0.09 -0.14 -0.55 8.40 7.81 1by6A11 ASP 46 HA 0.00 0.11 0.42 -0.75 4.63 4.41 1by6A11 ASP 46 HB2 0.00 0.01 -0.01 -0.04 2.71 2.67 1by6A11 ASP 46 HB3 0.00 0.05 0.10 -0.04 2.70 2.81 1by6A11 GLU 47 H 0.01 0.01 -0.88 -0.55 8.60 7.19 1by6A11 GLU 47 HA 0.01 0.11 0.35 -0.75 4.29 4.01 1by6A11 GLU 47 HB2 0.01 0.17 -0.36 -0.04 2.09 1.87 1by6A11 GLU 47 HB3 0.01 -0.03 -0.08 -0.04 1.99 1.86 1by6A11 GLU 47 HG2 0.01 0.00 0.03 -0.04 2.34 2.34 1by6A11 GLU 47 HG3 0.01 -0.06 0.12 -0.04 2.34 2.37 1by6A11 LYS 48 H 0.01 0.28 -0.11 -0.55 8.42 8.05 1by6A11 LYS 48 HA 0.01 0.18 0.84 -0.75 4.32 4.61 1by6A11 LYS 48 HB2 0.01 0.05 0.23 -0.04 1.87 2.12 1by6A11 LYS 48 HB3 0.01 -0.01 0.33 -0.04 1.79 2.07 1by6A11 LYS 48 HG2 0.01 -0.13 0.10 -0.04 1.46 1.41 1by6A11 LYS 48 HG3 0.01 0.25 0.10 -0.04 1.46 1.78 1by6A11 LYS 48 HD2 0.01 -0.07 0.12 -0.04 1.69 1.71 1by6A11 LYS 48 HD3 0.01 -0.05 0.05 -0.04 1.68 1.66 1by6A11 LYS 48 HE2 0.01 0.12 -0.02 -0.04 2.99 3.06 1by6A11 LYS 48 HE3 0.01 -0.03 0.02 -0.04 2.99 2.94 1by6A11 LEU 49 H 0.02 0.30 -0.27 -0.55 8.37 7.88 1by6A11 LEU 49 HA 0.02 0.14 0.47 -0.75 4.35 4.23 1by6A11 LEU 49 HB2 0.03 0.01 0.00 -0.04 1.64 1.64 1by6A11 LEU 49 HB3 0.05 0.05 0.11 -0.04 1.64 1.81 1by6A11 LEU 49 HG 0.02 0.02 -0.04 -0.04 1.64 1.59 1by6A11 LEU 49 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.81 1by6A11 LEU 49 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 1by6A11 ARG 50 H 0.02 0.42 -0.68 -0.55 8.46 7.66 1by6A11 ARG 50 HA 0.03 0.02 0.31 -0.75 4.34 3.94 1by6A11 ARG 50 HB2 0.02 0.05 -0.12 -0.04 1.90 1.80 1by6A11 ARG 50 HB3 0.05 0.27 -0.06 -0.04 1.80 2.02 1by6A11 ARG 50 HG2 0.07 0.02 0.02 -0.04 1.67 1.74 1by6A11 ARG 50 HG3 0.05 -0.16 0.01 -0.04 1.67 1.53 1by6A11 ARG 50 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 1by6A11 ARG 50 HD3 -0.00 0.05 -0.02 -0.04 3.22 3.21 1by6A11 ASP 51 H 0.03 0.15 -0.07 -0.55 8.40 7.97 1by6A11 ASP 51 HA 0.04 0.12 0.23 -0.75 4.63 4.26 1by6A11 ASP 51 HB2 0.02 -0.02 0.04 -0.04 2.71 2.71 1by6A11 ASP 51 HB3 0.02 0.05 -0.00 -0.04 2.70 2.72 1by6A11 LEU 52 H 0.04 -0.01 -0.71 -0.55 8.37 7.15 1by6A11 LEU 52 HA 0.03 0.00 0.29 -0.75 4.35 3.92 1by6A11 LEU 52 HB2 0.04 -0.04 0.04 -0.04 1.64 1.64 1by6A11 LEU 52 HB3 0.07 0.06 -0.02 -0.04 1.64 1.70 1by6A11 LEU 52 HG 0.04 -0.03 0.07 -0.04 1.64 1.67 1by6A11 LEU 52 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 1by6A11 LEU 52 HD23 0.11 0.02 -0.25 -0.04 0.89 0.72 1by6A11 TYR 53 H 0.15 0.86 -0.39 -0.55 8.29 8.35 1by6A11 TYR 53 HA 0.01 0.11 0.78 -0.75 4.56 4.70 1by6A11 TYR 53 HB2 0.01 -0.07 -0.03 -0.04 3.06 2.92 1by6A11 TYR 53 HB3 0.01 0.15 0.06 -0.04 2.98 3.16 1by6A11 TYR 53 HD2 0.01 0.02 0.02 -0.04 7.15 7.15 1by6A11 TYR 53 HE2 0.01 0.00 0.03 -0.04 6.85 6.86 1by6A11 SER 54 H 0.03 0.87 -0.17 -0.55 8.46 8.64 1by6A11 SER 54 HA -0.01 0.18 0.73 -0.75 4.49 4.63 1by6A11 SER 54 HB2 0.05 -0.02 -0.05 -0.04 3.95 3.88 1by6A11 SER 54 HB3 0.01 -0.02 0.13 -0.04 3.93 4.01 1by6A11 LYS 55 H -0.12 0.06 -0.49 -0.55 8.42 7.31 1by6A11 LYS 55 HA -0.04 0.21 0.81 -0.75 4.32 4.54 1by6A11 LYS 55 HB2 -0.04 -0.06 0.04 -0.04 1.87 1.77 1by6A11 LYS 55 HB3 -0.03 -0.04 -0.01 -0.04 1.79 1.68 1by6A11 LYS 55 HG2 -0.01 -0.00 -0.04 -0.04 1.46 1.36 1by6A11 LYS 55 HG3 -0.02 0.13 -0.81 -0.04 1.46 0.72 1by6A11 LYS 55 HD2 0.00 0.02 -0.17 -0.04 1.69 1.50 1by6A11 LYS 55 HD3 -0.01 -0.03 -0.09 -0.04 1.68 1.51 1by6A11 LYS 55 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1by6A11 LYS 55 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 1by6A11 SER 56 H -0.10 0.14 -0.03 -0.55 8.46 7.92 1by6A11 SER 56 HA -0.12 0.13 0.36 -0.75 4.49 4.11 1by6A11 SER 56 HB2 -0.04 -0.03 0.12 -0.04 3.95 3.96 1by6A11 SER 56 HB3 -0.04 0.11 -0.66 -0.04 3.93 3.30 1by6A11 THR 57 H -0.04 0.12 0.10 -0.55 8.28 7.91 1by6A11 THR 57 HA -0.01 0.02 0.36 -0.75 4.39 4.01 1by6A11 THR 57 HB -0.06 0.15 -0.30 -0.04 4.32 4.07 1by6A11 THR 57 HG23 0.06 0.00 0.06 -0.04 1.22 1.30 1by6A11 ALA 58 H -0.01 0.03 -0.06 -0.55 8.40 7.81 1by6A11 ALA 58 HA 0.01 -0.11 0.24 -0.75 4.34 3.72 1by6A11 ALA 58 HB3 -0.00 0.03 0.02 -0.04 1.41 1.42 1by6A11 ALA 59 H 0.00 -0.08 -0.32 -0.55 8.40 7.46 1by6A11 ALA 59 HA 0.09 0.20 0.80 -0.75 4.34 4.68 1by6A11 ALA 59 HB3 0.02 0.12 0.07 -0.04 1.41 1.58 1by6A11 MET 60 H 0.07 -0.08 -0.14 -0.55 8.47 7.77 1by6A11 MET 60 HA 0.12 0.13 0.40 -0.75 4.52 4.42 1by6A11 MET 60 HB2 0.02 0.34 0.25 -0.04 2.15 2.72 1by6A11 MET 60 HB3 0.00 -0.15 -0.26 -0.04 2.03 1.58 1by6A11 MET 60 HG2 -0.01 0.05 -0.03 -0.04 2.63 2.60 1by6A11 MET 60 HG3 0.01 -0.02 -0.26 -0.04 2.56 2.25 1by6A11 MET 60 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.03 1by6A11 SER 61 H 0.02 0.16 0.07 -0.55 8.46 8.16 1by6A11 SER 61 HA 0.02 0.11 0.35 -0.75 4.49 4.21 1by6A11 SER 61 HB2 0.00 0.07 0.13 -0.04 3.95 4.11 1by6A11 SER 61 HB3 0.01 -0.17 0.08 -0.04 3.93 3.81 1by6A11 THR 62 H 0.05 -0.21 -0.73 -0.55 8.28 6.85 1by6A11 THR 62 HA 0.05 0.26 0.69 -0.75 4.39 4.64 1by6A11 THR 62 HB 0.02 -0.06 -0.33 -0.04 4.32 3.91 1by6A11 THR 62 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.09 1by6A11 TYR 63 H 0.18 0.54 -0.08 -0.55 8.29 8.38 1by6A11 TYR 63 HA 0.04 -0.04 0.23 -0.75 4.56 4.04 1by6A11 TYR 63 HB2 0.02 -0.04 0.06 -0.04 3.06 3.06 1by6A11 TYR 63 HB3 0.02 0.04 0.13 -0.04 2.98 3.13 1by6A11 TYR 63 HD2 0.04 -0.00 -0.20 -0.04 7.15 6.94 1by6A11 TYR 63 HE2 0.05 -0.00 -0.07 -0.04 6.85 6.80 1by6A11 THR 64 H -0.18 0.03 0.15 -0.55 8.28 7.72 1by6A11 THR 64 HA 0.10 0.10 0.56 -0.75 4.39 4.40 1by6A11 THR 64 HB 0.05 -0.08 0.05 -0.04 4.32 4.30 1by6A11 THR 64 HG23 0.06 -0.01 0.00 -0.04 1.22 1.23 1by6A11 GLY 65 H -0.02 0.18 0.14 -0.55 8.43 8.18 1by6A11 GLY 65 HA2 0.08 0.10 0.60 -0.51 4.01 4.29 1by6A11 GLY 65 HA3 -0.05 0.03 0.43 -0.51 4.01 3.91 1by6A11 ILE 66 H -0.02 0.45 0.00 -0.55 8.25 8.14 1by6A11 ILE 66 HA -0.27 0.07 0.39 -0.75 4.18 3.62 1by6A11 ILE 66 HB -0.23 0.26 -0.16 -0.04 1.89 1.71 1by6A11 ILE 66 HG12 -0.08 -0.03 0.06 -0.04 1.49 1.40 1by6A11 ILE 66 HG13 -0.11 0.03 0.06 -0.04 1.21 1.16 1by6A11 ILE 66 HG23 -0.67 -0.05 -0.29 -0.04 0.93 -0.11 1by6A11 ILE 66 HD13 -0.09 -0.00 0.00 -0.04 0.88 0.75 1by6A11 PHE 67 H -1.03 0.22 0.17 -0.55 8.34 7.15 1by6A11 PHE 67 HA 0.01 0.17 0.83 -0.75 4.62 4.88 1by6A11 PHE 67 HB2 0.02 -0.08 0.06 -0.04 3.15 3.10 1by6A11 PHE 67 HB3 0.02 0.12 -0.08 -0.04 3.06 3.08 1by6A11 PHE 67 HD2 -0.03 0.03 -0.12 -0.04 7.28 7.13 1by6A11 PHE 67 HE2 -0.02 0.06 0.05 -0.04 7.38 7.43 1by6A11 PHE 67 HZ -0.01 0.00 0.02 -0.04 7.32 7.29 1by6A11 THR 68 H 0.15 0.15 0.11 -0.55 8.28 8.14 1by6A11 THR 68 HA 0.08 0.15 0.60 -0.75 4.39 4.47 1by6A11 THR 68 HB 0.01 0.01 0.18 -0.04 4.32 4.48 1by6A11 THR 68 HG23 -0.08 0.00 -0.18 -0.04 1.22 0.93 1by6A11 ASP 69 H 0.15 0.17 0.12 -0.55 8.40 8.29 1by6A11 ASP 69 HA 0.05 0.13 0.45 -0.75 4.63 4.50 1by6A11 ASP 69 HB2 0.04 0.02 0.11 -0.04 2.71 2.84 1by6A11 ASP 69 HB3 0.05 0.20 -0.46 -0.04 2.70 2.45 1by6A11 GLN 70 H 0.03 0.24 0.08 -0.55 8.47 8.28 1by6A11 GLN 70 HA 0.02 0.09 0.41 -0.75 4.36 4.12 1by6A11 GLN 70 HB2 0.02 0.03 -0.03 -0.04 2.15 2.14 1by6A11 GLN 70 HB3 0.03 0.17 -0.18 -0.04 2.02 2.00 1by6A11 GLN 70 HG2 0.01 0.03 -0.01 -0.04 2.40 2.39 1by6A11 GLN 70 HG3 0.00 0.03 -0.21 -0.04 2.39 2.18 1by6A11 GLN 70 HE21 -0.00 0.01 -0.08 -0.04 6.97 6.86 1by6A11 GLN 70 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 1by6A11 VAL 71 H 0.02 0.76 0.48 -0.55 8.24 8.95 1by6A11 VAL 71 HA -0.03 0.10 0.48 -0.75 4.13 3.92 1by6A11 VAL 71 HB -0.06 0.03 0.15 -0.04 2.12 2.19 1by6A11 VAL 71 HG13 -0.26 0.01 0.10 -0.04 0.97 0.78 1by6A11 VAL 71 HG23 -0.05 0.00 0.06 -0.04 0.95 0.92 1by6A11 LEU 72 H 0.03 0.03 -1.13 -0.55 8.37 6.76 1by6A11 LEU 72 HA 0.04 0.21 0.77 -0.75 4.35 4.62 1by6A11 LEU 72 HB2 0.11 -0.15 -0.27 -0.04 1.64 1.29 1by6A11 LEU 72 HB3 0.07 0.06 -0.03 -0.04 1.64 1.70 1by6A11 LEU 72 HG 0.12 0.02 0.01 -0.04 1.64 1.75 1by6A11 LEU 72 HD13 0.30 -0.01 -0.28 -0.04 0.93 0.89 1by6A11 LEU 72 HD23 0.17 -0.00 -0.11 -0.04 0.89 0.90 1by6A11 SER 73 H 0.01 0.27 -0.23 -0.55 8.46 7.96 1by6A11 SER 73 HA 0.02 0.22 0.82 -0.75 4.49 4.79 1by6A11 SER 73 HB2 0.01 0.03 0.09 -0.04 3.95 4.04 1by6A11 SER 73 HB3 0.01 -0.12 -0.06 -0.04 3.93 3.73 1by6A11 VAL 74 H 0.00 -0.04 -0.13 -0.55 8.24 7.52 1by6A11 VAL 74 HA -0.00 0.31 0.76 -0.75 4.13 4.44 1by6A11 VAL 74 HB -0.01 -0.06 0.05 -0.04 2.12 2.05 1by6A11 VAL 74 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.80 1by6A11 VAL 74 HG23 -0.01 0.03 -0.13 -0.04 0.95 0.81 1by6A11 LEU 75 H -0.00 0.00 -0.05 -0.55 8.37 7.78 1by6A11 LEU 75 HA 0.00 0.07 0.22 -0.75 4.35 3.89 1by6A11 LEU 75 HB2 0.01 -0.00 0.08 -0.04 1.64 1.69 1by6A11 LEU 75 HB3 0.02 0.02 -0.10 -0.04 1.64 1.54 1by6A11 LEU 75 HG 0.02 0.00 -0.02 -0.04 1.64 1.60 1by6A11 LEU 75 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 1by6A11 LEU 75 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1by6A11 LYS 76 H 0.01 0.01 -0.85 -0.55 8.42 7.04 1by6A11 LYS 76 HA 0.01 0.06 0.77 -0.75 4.32 4.41 1by6A11 LYS 76 HB2 0.01 -0.03 -0.12 -0.04 1.87 1.69 1by6A11 LYS 76 HB3 0.01 0.06 -0.14 -0.04 1.79 1.69 1by6A11 LYS 76 HG2 0.01 0.02 -0.05 -0.04 1.46 1.40 1by6A11 LYS 76 HG3 0.01 -0.07 0.04 -0.04 1.46 1.39 1by6A11 LYS 76 HD2 0.01 0.04 -0.23 -0.04 1.69 1.48 1by6A11 LYS 76 HD3 0.01 0.01 -0.09 -0.04 1.68 1.56 1by6A11 LYS 76 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 1by6A11 LYS 76 HE3 0.01 -0.03 0.01 -0.04 2.99 2.93 1by6A11 GLY 77 H 0.00 0.08 0.12 -0.55 8.43 8.09 1by6A11 GLY 77 HA2 0.00 -0.03 0.33 -0.51 4.01 3.80 1by6A11 GLY 77 HA3 0.00 0.15 0.51 -0.51 4.01 4.17 1by6A11 GLU 78 H 0.00 -0.09 -0.26 -0.55 8.60 7.71 1by6A11 GLU 78 HA 0.00 0.01 0.29 -0.75 4.29 3.83 1by6A11 GLU 78 HB2 -0.00 0.24 0.05 -0.04 2.09 2.35 1by6A11 GLU 78 HB3 -0.00 0.33 -0.29 -0.04 1.99 1.99 1by6A11 GLU 78 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.28 1by6A11 GLU 78 HG3 -0.00 -0.04 0.08 -0.04 2.34 2.34 1by6A11 GLU 79 H 0.00 -0.05 0.02 -0.55 8.60 8.02 1by6A11 GLU 79 HA -0.00 0.17 0.45 -0.75 4.29 4.16 1by6A11 GLU 79 HB2 0.00 0.09 -0.09 -0.04 2.09 2.05 1by6A11 GLU 79 HB3 0.00 0.15 0.01 -0.04 1.99 2.12 1by6A11 GLU 79 HG2 0.00 0.01 0.06 -0.04 2.34 2.38 1by6A11 GLU 79 HG3 0.00 -0.07 0.08 -0.04 2.34 2.31