============================================================================= 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 -9.732 4.279 -2.214 -99.200 -91.000 TYR 20 0.840 1.560 6.591 1.011 -99.200 -91.000 PHE 24 1.000 10.254 7.085 -6.093 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1by6A18 ALA 44 HA 0.00 -0.04 0.19 -0.75 4.34 3.75 1by6A18 ALA 44 HB3 0.01 -0.01 0.05 -0.04 1.41 1.41 1by6A18 VAL 45 H 0.00 0.18 0.00 -0.55 8.24 7.88 1by6A18 VAL 45 HA 0.01 0.13 0.91 -0.75 4.13 4.43 1by6A18 VAL 45 HB 0.00 0.02 0.21 -0.04 2.12 2.31 1by6A18 VAL 45 HG13 0.00 -0.00 0.04 -0.04 0.97 0.97 1by6A18 VAL 45 HG23 0.00 0.01 -0.17 -0.04 0.95 0.76 1by6A18 ASP 46 H 0.01 0.05 -0.15 -0.55 8.40 7.77 1by6A18 ASP 46 HA 0.00 0.18 0.57 -0.75 4.63 4.63 1by6A18 ASP 46 HB2 0.01 -0.08 -0.22 -0.04 2.71 2.37 1by6A18 ASP 46 HB3 0.01 0.04 0.15 -0.04 2.70 2.86 1by6A18 GLU 47 H 0.01 0.17 0.06 -0.55 8.60 8.30 1by6A18 GLU 47 HA 0.01 0.02 0.34 -0.75 4.29 3.90 1by6A18 GLU 47 HB2 0.01 0.27 0.13 -0.04 2.09 2.46 1by6A18 GLU 47 HB3 0.01 0.01 0.13 -0.04 1.99 2.10 1by6A18 GLU 47 HG2 0.01 -0.07 -0.70 -0.04 2.34 1.53 1by6A18 GLU 47 HG3 0.01 0.05 -0.12 -0.04 2.34 2.24 1by6A18 LYS 48 H 0.01 -0.12 -0.44 -0.55 8.42 7.31 1by6A18 LYS 48 HA 0.02 0.15 0.22 -0.75 4.32 3.95 1by6A18 LYS 48 HB2 0.01 0.04 -0.01 -0.04 1.87 1.87 1by6A18 LYS 48 HB3 0.01 -0.00 0.06 -0.04 1.79 1.82 1by6A18 LYS 48 HG2 0.02 0.13 0.04 -0.04 1.46 1.60 1by6A18 LYS 48 HG3 0.03 -0.23 -0.16 -0.04 1.46 1.06 1by6A18 LYS 48 HD2 0.02 -0.08 0.07 -0.04 1.69 1.66 1by6A18 LYS 48 HD3 0.02 0.12 0.11 -0.04 1.68 1.88 1by6A18 LYS 48 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 1by6A18 LYS 48 HE3 0.01 0.05 0.01 -0.04 2.99 3.02 1by6A18 LEU 49 H 0.02 -0.07 -0.73 -0.55 8.37 7.04 1by6A18 LEU 49 HA 0.02 -0.02 0.21 -0.75 4.35 3.80 1by6A18 LEU 49 HB2 0.05 0.20 -0.57 -0.04 1.64 1.28 1by6A18 LEU 49 HB3 0.08 0.00 0.12 -0.04 1.64 1.81 1by6A18 LEU 49 HG 0.01 -0.04 0.03 -0.04 1.64 1.61 1by6A18 LEU 49 HD13 0.01 0.00 -0.01 -0.04 0.93 0.90 1by6A18 LEU 49 HD23 0.04 0.01 -0.01 -0.04 0.89 0.88 1by6A18 ARG 50 H 0.03 -0.07 -0.62 -0.55 8.46 7.25 1by6A18 ARG 50 HA 0.04 -0.02 0.30 -0.75 4.34 3.90 1by6A18 ARG 50 HB2 0.03 0.01 -0.05 -0.04 1.90 1.84 1by6A18 ARG 50 HB3 0.05 0.28 -0.34 -0.04 1.80 1.76 1by6A18 ARG 50 HG2 0.11 0.03 0.14 -0.04 1.67 1.91 1by6A18 ARG 50 HG3 0.07 -0.22 0.01 -0.04 1.67 1.49 1by6A18 ARG 50 HD2 0.05 0.00 0.00 -0.04 3.22 3.23 1by6A18 ARG 50 HD3 0.03 0.02 0.02 -0.04 3.22 3.25 1by6A18 ASP 51 H 0.03 0.10 0.02 -0.55 8.40 8.01 1by6A18 ASP 51 HA 0.03 0.15 0.29 -0.75 4.63 4.35 1by6A18 ASP 51 HB2 0.01 0.01 0.14 -0.04 2.71 2.84 1by6A18 ASP 51 HB3 0.01 -0.03 -0.02 -0.04 2.70 2.62 1by6A18 LEU 52 H 0.04 -0.02 -0.61 -0.55 8.37 7.23 1by6A18 LEU 52 HA 0.01 0.06 0.30 -0.75 4.35 3.96 1by6A18 LEU 52 HB2 0.03 0.00 0.06 -0.04 1.64 1.68 1by6A18 LEU 52 HB3 0.05 0.01 0.03 -0.04 1.64 1.70 1by6A18 LEU 52 HG 0.02 -0.02 0.05 -0.04 1.64 1.64 1by6A18 LEU 52 HD13 0.02 0.01 -0.00 -0.04 0.93 0.92 1by6A18 LEU 52 HD23 0.05 -0.01 -0.21 -0.04 0.89 0.68 1by6A18 TYR 53 H 0.15 0.50 -0.15 -0.55 8.29 8.25 1by6A18 TYR 53 HA -0.02 -0.09 0.36 -0.75 4.56 4.05 1by6A18 TYR 53 HB2 -0.01 -0.10 0.14 -0.04 3.06 3.06 1by6A18 TYR 53 HB3 -0.01 0.40 0.19 -0.04 2.98 3.52 1by6A18 TYR 53 HD2 -0.02 0.03 0.04 -0.04 7.15 7.16 1by6A18 TYR 53 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.77 1by6A18 SER 54 H -0.09 0.56 -0.73 -0.55 8.46 7.65 1by6A18 SER 54 HA -0.47 0.08 0.53 -0.75 4.49 3.87 1by6A18 SER 54 HB2 -0.16 -0.03 0.09 -0.04 3.95 3.81 1by6A18 SER 54 HB3 -0.11 0.01 0.11 -0.04 3.93 3.91 1by6A18 LYS 55 H -0.11 0.22 -0.60 -0.55 8.42 7.37 1by6A18 LYS 55 HA -0.07 0.12 0.64 -0.75 4.32 4.26 1by6A18 LYS 55 HB2 -0.03 -0.07 0.07 -0.04 1.87 1.80 1by6A18 LYS 55 HB3 -0.03 -0.05 0.01 -0.04 1.79 1.68 1by6A18 LYS 55 HG2 -0.06 0.25 -0.21 -0.04 1.46 1.41 1by6A18 LYS 55 HG3 -0.06 -0.02 -0.72 -0.04 1.46 0.63 1by6A18 LYS 55 HD2 -0.02 -0.09 -0.11 -0.04 1.69 1.44 1by6A18 LYS 55 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.53 1by6A18 LYS 55 HE2 -0.03 0.04 -0.07 -0.04 2.99 2.89 1by6A18 LYS 55 HE3 -0.02 0.01 -0.18 -0.04 2.99 2.75 1by6A18 SER 56 H -0.03 0.42 0.13 -0.55 8.46 8.44 1by6A18 SER 56 HA -0.01 0.02 0.32 -0.75 4.49 4.07 1by6A18 SER 56 HB2 0.02 0.00 0.15 -0.04 3.95 4.07 1by6A18 SER 56 HB3 0.01 0.01 0.12 -0.04 3.93 4.03 1by6A18 THR 57 H -0.04 0.10 0.03 -0.55 8.28 7.82 1by6A18 THR 57 HA -0.29 0.07 0.41 -0.75 4.39 3.82 1by6A18 THR 57 HB -0.22 -0.04 0.17 -0.04 4.32 4.19 1by6A18 THR 57 HG23 -0.01 0.02 0.06 -0.04 1.22 1.25 1by6A18 ALA 58 H -0.09 1.05 0.09 -0.55 8.40 8.90 1by6A18 ALA 58 HA -0.09 0.15 0.61 -0.75 4.34 4.26 1by6A18 ALA 58 HB3 -0.08 0.13 0.01 -0.04 1.41 1.43 1by6A18 ALA 59 H -0.13 0.14 -0.53 -0.55 8.40 7.33 1by6A18 ALA 59 HA -0.02 0.01 0.25 -0.75 4.34 3.83 1by6A18 ALA 59 HB3 -0.02 -0.00 -0.06 -0.04 1.41 1.28 1by6A18 MET 60 H -0.04 0.03 -0.26 -0.55 8.47 7.65 1by6A18 MET 60 HA 0.01 0.19 0.65 -0.75 4.52 4.62 1by6A18 MET 60 HB2 -0.02 0.07 -0.05 -0.04 2.15 2.11 1by6A18 MET 60 HB3 -0.00 -0.16 0.14 -0.04 2.03 1.96 1by6A18 MET 60 HG2 -0.02 0.19 -0.89 -0.04 2.63 1.87 1by6A18 MET 60 HG3 -0.02 -0.03 -0.10 -0.04 2.56 2.37 1by6A18 MET 60 HE3 -0.01 -0.03 0.01 -0.04 2.10 2.03 1by6A18 SER 61 H 0.01 0.14 0.08 -0.55 8.46 8.14 1by6A18 SER 61 HA 0.02 0.00 0.38 -0.75 4.49 4.14 1by6A18 SER 61 HB2 0.02 0.16 -0.34 -0.04 3.95 3.75 1by6A18 SER 61 HB3 0.04 -0.01 0.13 -0.04 3.93 4.04 1by6A18 THR 62 H 0.08 0.26 0.35 -0.55 8.28 8.42 1by6A18 THR 62 HA 0.07 0.07 0.57 -0.75 4.39 4.35 1by6A18 THR 62 HB 0.07 -0.05 -0.01 -0.04 4.32 4.29 1by6A18 THR 62 HG23 0.03 -0.03 -0.14 -0.04 1.22 1.04 1by6A18 TYR 63 H 0.11 0.16 -0.07 -0.55 8.29 7.93 1by6A18 TYR 63 HA 0.01 -0.06 0.39 -0.75 4.56 4.15 1by6A18 TYR 63 HB2 0.02 0.14 -0.66 -0.04 3.06 2.51 1by6A18 TYR 63 HB3 0.02 0.02 0.08 -0.04 2.98 3.05 1by6A18 TYR 63 HD2 0.02 0.16 0.09 -0.04 7.15 7.38 1by6A18 TYR 63 HE2 0.03 -0.02 0.04 -0.04 6.85 6.87 1by6A18 THR 64 H -0.12 -0.01 0.09 -0.55 8.28 7.69 1by6A18 THR 64 HA 0.02 0.23 0.81 -0.75 4.39 4.70 1by6A18 THR 64 HB -0.05 -0.11 0.13 -0.04 4.32 4.25 1by6A18 THR 64 HG23 -0.00 0.02 0.00 -0.04 1.22 1.20 1by6A18 GLY 65 H -0.14 -0.09 0.06 -0.55 8.43 7.71 1by6A18 GLY 65 HA2 0.01 0.31 0.77 -0.51 4.01 4.59 1by6A18 GLY 65 HA3 -0.03 -0.12 0.39 -0.51 4.01 3.74 1by6A18 ILE 66 H 0.11 -0.04 0.15 -0.55 8.25 7.92 1by6A18 ILE 66 HA -0.18 0.10 0.42 -0.75 4.18 3.77 1by6A18 ILE 66 HB 0.06 0.26 -0.41 -0.04 1.89 1.76 1by6A18 ILE 66 HG12 0.12 -0.05 0.23 -0.04 1.49 1.74 1by6A18 ILE 66 HG13 0.22 0.04 0.15 -0.04 1.21 1.57 1by6A18 ILE 66 HG23 0.12 -0.01 -0.15 -0.04 0.93 0.85 1by6A18 ILE 66 HD13 0.10 0.01 0.02 -0.04 0.88 0.97 1by6A18 PHE 67 H -0.00 -0.10 0.18 -0.55 8.34 7.86 1by6A18 PHE 67 HA -0.03 0.08 0.42 -0.75 4.62 4.34 1by6A18 PHE 67 HB2 -0.01 0.03 0.21 -0.04 3.15 3.33 1by6A18 PHE 67 HB3 -0.02 0.23 -0.50 -0.04 3.06 2.74 1by6A18 PHE 67 HD2 -0.02 -0.11 -0.02 -0.04 7.28 7.09 1by6A18 PHE 67 HE2 -0.02 0.03 -0.01 -0.04 7.38 7.34 1by6A18 PHE 67 HZ -0.01 0.04 -0.02 -0.04 7.32 7.29 1by6A18 THR 68 H -0.20 -0.01 0.19 -0.55 8.28 7.72 1by6A18 THR 68 HA -0.46 0.29 0.90 -0.75 4.39 4.37 1by6A18 THR 68 HB -0.24 0.12 0.07 -0.04 4.32 4.23 1by6A18 THR 68 HG23 -0.49 -0.03 -0.14 -0.04 1.22 0.52 1by6A18 ASP 69 H -0.11 -0.11 0.08 -0.55 8.40 7.71 1by6A18 ASP 69 HA -0.06 0.17 0.36 -0.75 4.63 4.34 1by6A18 ASP 69 HB2 -0.05 0.04 0.08 -0.04 2.71 2.75 1by6A18 ASP 69 HB3 -0.03 -0.12 0.15 -0.04 2.70 2.66 1by6A18 GLN 70 H -0.02 0.05 -0.07 -0.55 8.47 7.89 1by6A18 GLN 70 HA -0.01 0.12 0.29 -0.75 4.36 4.00 1by6A18 GLN 70 HB2 0.02 -0.11 0.06 -0.04 2.15 2.07 1by6A18 GLN 70 HB3 0.01 0.10 -0.03 -0.04 2.02 2.06 1by6A18 GLN 70 HG2 0.02 -0.07 0.04 -0.04 2.40 2.36 1by6A18 GLN 70 HG3 0.02 0.08 0.01 -0.04 2.39 2.47 1by6A18 GLN 70 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.89 1by6A18 GLN 70 HE22 0.01 0.06 -0.05 -0.04 7.69 7.68 1by6A18 VAL 71 H -0.02 0.08 -0.24 -0.55 8.24 7.52 1by6A18 VAL 71 HA -0.01 0.04 0.31 -0.75 4.13 3.72 1by6A18 VAL 71 HB -0.10 0.03 -0.02 -0.04 2.12 1.99 1by6A18 VAL 71 HG13 -0.03 0.01 -0.08 -0.04 0.97 0.83 1by6A18 VAL 71 HG23 0.04 0.03 0.04 -0.04 0.95 1.01 1by6A18 LEU 72 H -0.06 0.28 -0.64 -0.55 8.37 7.40 1by6A18 LEU 72 HA -0.04 -0.00 0.66 -0.75 4.35 4.21 1by6A18 LEU 72 HB2 -0.08 0.04 0.15 -0.04 1.64 1.71 1by6A18 LEU 72 HB3 -0.05 0.05 0.15 -0.04 1.64 1.75 1by6A18 LEU 72 HG -0.03 -0.07 0.21 -0.04 1.64 1.70 1by6A18 LEU 72 HD13 -0.05 -0.01 0.03 -0.04 0.93 0.86 1by6A18 LEU 72 HD23 -0.04 -0.01 0.06 -0.04 0.89 0.85 1by6A18 SER 73 H -0.02 0.90 -0.38 -0.55 8.46 8.42 1by6A18 SER 73 HA -0.01 0.21 0.88 -0.75 4.49 4.82 1by6A18 SER 73 HB2 -0.01 -0.08 0.15 -0.04 3.95 3.97 1by6A18 SER 73 HB3 -0.02 0.06 -0.05 -0.04 3.93 3.89 1by6A18 VAL 74 H -0.01 0.03 -0.23 -0.55 8.24 7.47 1by6A18 VAL 74 HA -0.00 0.19 0.82 -0.75 4.13 4.38 1by6A18 VAL 74 HB -0.01 0.07 0.09 -0.04 2.12 2.24 1by6A18 VAL 74 HG13 -0.00 -0.00 -0.08 -0.04 0.97 0.84 1by6A18 VAL 74 HG23 -0.00 0.07 -0.21 -0.04 0.95 0.77 1by6A18 LEU 75 H -0.01 0.12 0.13 -0.55 8.37 8.06 1by6A18 LEU 75 HA -0.01 0.08 0.40 -0.75 4.35 4.07 1by6A18 LEU 75 HB2 -0.01 0.04 0.20 -0.04 1.64 1.83 1by6A18 LEU 75 HB3 -0.01 0.02 0.06 -0.04 1.64 1.66 1by6A18 LEU 75 HG -0.01 0.00 0.02 -0.04 1.64 1.61 1by6A18 LEU 75 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.88 1by6A18 LEU 75 HD23 -0.01 -0.00 0.05 -0.04 0.89 0.89 1by6A18 LYS 76 H -0.01 0.07 -0.26 -0.55 8.42 7.66 1by6A18 LYS 76 HA -0.01 0.23 0.72 -0.75 4.32 4.50 1by6A18 LYS 76 HB2 -0.01 -0.01 -0.18 -0.04 1.87 1.64 1by6A18 LYS 76 HB3 -0.01 0.02 -0.12 -0.04 1.79 1.63 1by6A18 LYS 76 HG2 -0.01 0.09 -0.16 -0.04 1.46 1.33 1by6A18 LYS 76 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 1by6A18 LYS 76 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 1by6A18 LYS 76 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 1by6A18 LYS 76 HE2 -0.01 0.00 0.00 -0.04 2.99 2.95 1by6A18 LYS 76 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 1by6A18 GLY 77 H -0.01 0.08 -0.62 -0.55 8.43 7.34 1by6A18 GLY 77 HA2 -0.01 0.13 0.09 -0.51 4.01 3.71 1by6A18 GLY 77 HA3 -0.00 -0.01 0.24 -0.51 4.01 3.73 1by6A18 GLU 78 H -0.00 0.08 0.15 -0.55 8.60 8.29 1by6A18 GLU 78 HA -0.01 -0.05 0.37 -0.75 4.29 3.86 1by6A18 GLU 78 HB2 -0.00 -0.04 0.16 -0.04 2.09 2.16 1by6A18 GLU 78 HB3 -0.00 0.05 0.24 -0.04 1.99 2.23 1by6A18 GLU 78 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.33 1by6A18 GLU 78 HG3 -0.00 0.03 0.04 -0.04 2.34 2.37 1by6A18 GLU 79 H -0.01 0.33 0.32 -0.55 8.60 8.69 1by6A18 GLU 79 HA -0.01 0.19 0.67 -0.75 4.29 4.38 1by6A18 GLU 79 HB2 -0.01 0.00 -0.30 -0.04 2.09 1.74 1by6A18 GLU 79 HB3 -0.02 0.20 -0.01 -0.04 1.99 2.12 1by6A18 GLU 79 HG2 -0.02 -0.03 0.06 -0.04 2.34 2.31 1by6A18 GLU 79 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.29