============================================================================= 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 -12.069 5.442 -4.944 -99.200 -91.000 TYR 20 0.840 5.322 10.727 -6.289 -99.200 -91.000 PHE 24 1.000 9.424 7.518 -1.173 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1by6A2 ALA 44 HA 0.01 -0.07 0.15 -0.75 4.34 3.67 1by6A2 ALA 44 HB3 0.01 -0.00 0.01 -0.04 1.41 1.38 1by6A2 VAL 45 H 0.00 0.15 -0.07 -0.55 8.24 7.78 1by6A2 VAL 45 HA 0.00 0.13 0.81 -0.75 4.13 4.32 1by6A2 VAL 45 HB 0.00 -0.00 0.14 -0.04 2.12 2.22 1by6A2 VAL 45 HG13 0.00 -0.01 0.01 -0.04 0.97 0.93 1by6A2 VAL 45 HG23 0.00 0.01 -0.31 -0.04 0.95 0.62 1by6A2 ASP 46 H 0.00 0.18 -0.26 -0.55 8.40 7.78 1by6A2 ASP 46 HA 0.00 0.10 0.52 -0.75 4.63 4.50 1by6A2 ASP 46 HB2 0.00 -0.11 -0.32 -0.04 2.71 2.25 1by6A2 ASP 46 HB3 0.00 0.06 0.16 -0.04 2.70 2.88 1by6A2 GLU 47 H 0.00 0.08 -0.03 -0.55 8.60 8.11 1by6A2 GLU 47 HA 0.00 -0.06 0.38 -0.75 4.29 3.86 1by6A2 GLU 47 HB2 0.00 -0.05 -0.34 -0.04 2.09 1.66 1by6A2 GLU 47 HB3 0.00 0.28 0.24 -0.04 1.99 2.47 1by6A2 GLU 47 HG2 -0.00 0.02 -0.02 -0.04 2.34 2.30 1by6A2 GLU 47 HG3 -0.00 -0.08 -0.09 -0.04 2.34 2.13 1by6A2 LYS 48 H 0.00 0.06 0.08 -0.55 8.42 8.01 1by6A2 LYS 48 HA 0.01 0.04 0.27 -0.75 4.32 3.89 1by6A2 LYS 48 HB2 0.00 -0.02 0.15 -0.04 1.87 1.96 1by6A2 LYS 48 HB3 0.00 -0.13 0.15 -0.04 1.79 1.78 1by6A2 LYS 48 HG2 0.01 0.12 -0.04 -0.04 1.46 1.51 1by6A2 LYS 48 HG3 0.01 -0.02 0.03 -0.04 1.46 1.43 1by6A2 LYS 48 HD2 0.00 -0.07 -0.04 -0.04 1.69 1.54 1by6A2 LYS 48 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 1by6A2 LYS 48 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1by6A2 LYS 48 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1by6A2 LEU 49 H 0.00 -0.08 -0.16 -0.55 8.37 7.58 1by6A2 LEU 49 HA -0.00 -0.05 0.28 -0.75 4.35 3.81 1by6A2 LEU 49 HB2 0.00 0.38 -0.63 -0.04 1.64 1.35 1by6A2 LEU 49 HB3 -0.00 0.01 0.13 -0.04 1.64 1.74 1by6A2 LEU 49 HG -0.00 -0.10 0.02 -0.04 1.64 1.51 1by6A2 LEU 49 HD13 -0.00 0.07 -0.03 -0.04 0.93 0.93 1by6A2 LEU 49 HD23 -0.01 -0.00 0.06 -0.04 0.89 0.89 1by6A2 ARG 50 H -0.01 0.10 0.16 -0.55 8.46 8.16 1by6A2 ARG 50 HA 0.02 0.02 0.64 -0.75 4.34 4.27 1by6A2 ARG 50 HB2 -0.01 0.02 0.07 -0.04 1.90 1.94 1by6A2 ARG 50 HB3 -0.03 0.04 0.18 -0.04 1.80 1.95 1by6A2 ARG 50 HG2 -0.05 0.05 -0.03 -0.04 1.67 1.60 1by6A2 ARG 50 HG3 0.04 0.04 -0.36 -0.04 1.67 1.35 1by6A2 ARG 50 HD2 0.12 0.02 -0.02 -0.04 3.22 3.30 1by6A2 ARG 50 HD3 0.07 -0.30 0.05 -0.04 3.22 3.00 1by6A2 ASP 51 H 0.04 -0.06 0.23 -0.55 8.40 8.06 1by6A2 ASP 51 HA 0.06 0.24 0.82 -0.75 4.63 4.99 1by6A2 ASP 51 HB2 0.03 0.09 -0.08 -0.04 2.71 2.71 1by6A2 ASP 51 HB3 0.03 -0.02 -0.06 -0.04 2.70 2.61 1by6A2 LEU 52 H 0.05 0.05 0.19 -0.55 8.37 8.12 1by6A2 LEU 52 HA 0.03 0.11 0.31 -0.75 4.35 4.04 1by6A2 LEU 52 HB2 0.03 0.05 0.16 -0.04 1.64 1.84 1by6A2 LEU 52 HB3 0.05 -0.03 0.09 -0.04 1.64 1.71 1by6A2 LEU 52 HG 0.01 -0.03 0.07 -0.04 1.64 1.65 1by6A2 LEU 52 HD13 0.01 0.02 0.03 -0.04 0.93 0.95 1by6A2 LEU 52 HD23 0.03 0.01 -0.13 -0.04 0.89 0.76 1by6A2 TYR 53 H 0.17 -0.01 -0.54 -0.55 8.29 7.36 1by6A2 TYR 53 HA 0.00 0.01 0.30 -0.75 4.56 4.11 1by6A2 TYR 53 HB2 0.00 -0.06 -0.01 -0.04 3.06 2.96 1by6A2 TYR 53 HB3 0.00 0.09 -0.12 -0.04 2.98 2.91 1by6A2 TYR 53 HD2 0.00 0.00 -0.07 -0.04 7.15 7.04 1by6A2 TYR 53 HE2 0.00 0.01 -0.02 -0.04 6.85 6.81 1by6A2 SER 54 H 0.08 0.53 -0.59 -0.55 8.46 7.93 1by6A2 SER 54 HA -0.11 0.08 0.58 -0.75 4.49 4.29 1by6A2 SER 54 HB2 0.01 -0.03 0.18 -0.04 3.95 4.07 1by6A2 SER 54 HB3 0.06 -0.04 0.04 -0.04 3.93 3.96 1by6A2 LYS 55 H -0.08 0.29 -0.58 -0.55 8.42 7.49 1by6A2 LYS 55 HA -0.02 0.09 0.45 -0.75 4.32 4.08 1by6A2 LYS 55 HB2 -0.03 0.33 0.16 -0.04 1.87 2.29 1by6A2 LYS 55 HB3 -0.04 -0.21 0.18 -0.04 1.79 1.68 1by6A2 LYS 55 HG2 -0.01 -0.07 0.12 -0.04 1.46 1.46 1by6A2 LYS 55 HG3 -0.00 0.04 0.07 -0.04 1.46 1.52 1by6A2 LYS 55 HD2 0.00 -0.02 0.05 -0.04 1.69 1.67 1by6A2 LYS 55 HD3 -0.01 0.01 0.04 -0.04 1.68 1.68 1by6A2 LYS 55 HE2 -0.01 -0.05 0.06 -0.04 2.99 2.95 1by6A2 LYS 55 HE3 -0.00 0.02 0.04 -0.04 2.99 3.01 1by6A2 SER 56 H -0.03 0.11 0.11 -0.55 8.46 8.11 1by6A2 SER 56 HA -0.03 0.03 0.33 -0.75 4.49 4.08 1by6A2 SER 56 HB2 -0.03 -0.04 0.10 -0.04 3.95 3.95 1by6A2 SER 56 HB3 -0.02 0.04 0.03 -0.04 3.93 3.93 1by6A2 THR 57 H -0.05 0.00 -0.10 -0.55 8.28 7.58 1by6A2 THR 57 HA -0.06 0.05 0.30 -0.75 4.39 3.93 1by6A2 THR 57 HB -0.11 -0.09 0.09 -0.04 4.32 4.16 1by6A2 THR 57 HG23 -0.09 0.03 -0.09 -0.04 1.22 1.02 1by6A2 ALA 58 H -0.16 0.01 -0.18 -0.55 8.40 7.52 1by6A2 ALA 58 HA -0.12 -0.03 0.36 -0.75 4.34 3.80 1by6A2 ALA 58 HB3 -0.20 -0.01 0.08 -0.04 1.41 1.24 1by6A2 ALA 59 H -0.06 0.17 -0.62 -0.55 8.40 7.35 1by6A2 ALA 59 HA -0.00 -0.00 0.46 -0.75 4.34 4.03 1by6A2 ALA 59 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1by6A2 MET 60 H 0.01 -0.12 -0.05 -0.55 8.47 7.77 1by6A2 MET 60 HA -0.03 0.08 0.39 -0.75 4.52 4.21 1by6A2 MET 60 HB2 -0.05 0.33 0.05 -0.04 2.15 2.44 1by6A2 MET 60 HB3 0.02 0.01 -0.16 -0.04 2.03 1.86 1by6A2 MET 60 HG2 -0.22 0.00 0.03 -0.04 2.63 2.41 1by6A2 MET 60 HG3 -0.09 -0.03 0.08 -0.04 2.56 2.47 1by6A2 MET 60 HE3 -0.18 -0.01 -0.02 -0.04 2.10 1.85 1by6A2 SER 61 H -0.01 0.14 0.05 -0.55 8.46 8.09 1by6A2 SER 61 HA -0.02 -0.03 0.34 -0.75 4.49 4.03 1by6A2 SER 61 HB2 0.00 0.19 -0.13 -0.04 3.95 3.97 1by6A2 SER 61 HB3 -0.03 -0.00 0.09 -0.04 3.93 3.95 1by6A2 THR 62 H -0.01 0.02 -0.06 -0.55 8.28 7.67 1by6A2 THR 62 HA -0.01 -0.07 0.29 -0.75 4.39 3.86 1by6A2 THR 62 HB -0.19 0.18 -0.27 -0.04 4.32 3.99 1by6A2 THR 62 HG23 -0.30 -0.03 0.06 -0.04 1.22 0.90 1by6A2 TYR 63 H 0.08 -0.02 -0.29 -0.55 8.29 7.51 1by6A2 TYR 63 HA -0.02 0.05 0.66 -0.75 4.56 4.50 1by6A2 TYR 63 HB2 -0.09 0.41 -0.28 -0.04 3.06 3.06 1by6A2 TYR 63 HB3 -0.03 -0.04 0.17 -0.04 2.98 3.03 1by6A2 TYR 63 HD2 -0.05 0.06 -0.09 -0.04 7.15 7.03 1by6A2 TYR 63 HE2 -0.00 -0.02 -0.03 -0.04 6.85 6.76 1by6A2 THR 64 H 0.08 -0.05 -0.03 -0.55 8.28 7.74 1by6A2 THR 64 HA 0.11 0.32 0.90 -0.75 4.39 4.97 1by6A2 THR 64 HB 0.06 -0.17 0.13 -0.04 4.32 4.30 1by6A2 THR 64 HG23 0.05 0.05 -0.01 -0.04 1.22 1.26 1by6A2 GLY 65 H 0.06 -0.17 0.14 -0.55 8.43 7.92 1by6A2 GLY 65 HA2 0.04 0.22 0.65 -0.51 4.01 4.41 1by6A2 GLY 65 HA3 0.03 0.05 0.27 -0.51 4.01 3.85 1by6A2 ILE 66 H 0.03 -0.03 0.07 -0.55 8.25 7.77 1by6A2 ILE 66 HA -0.11 0.24 0.64 -0.75 4.18 4.20 1by6A2 ILE 66 HB -0.04 -0.04 0.06 -0.04 1.89 1.83 1by6A2 ILE 66 HG12 -0.05 0.21 -0.04 -0.04 1.49 1.57 1by6A2 ILE 66 HG13 -0.02 -0.18 -0.78 -0.04 1.21 0.20 1by6A2 ILE 66 HG23 -0.12 0.01 0.02 -0.04 0.93 0.80 1by6A2 ILE 66 HD13 -0.03 -0.00 -0.05 -0.04 0.88 0.76 1by6A2 PHE 67 H 0.21 0.10 -0.01 -0.55 8.34 8.09 1by6A2 PHE 67 HA -0.03 -0.01 0.43 -0.75 4.62 4.25 1by6A2 PHE 67 HB2 -0.04 -0.02 0.06 -0.04 3.15 3.11 1by6A2 PHE 67 HB3 -0.07 -0.09 0.05 -0.04 3.06 2.91 1by6A2 PHE 67 HD2 -0.12 -0.11 -0.09 -0.04 7.28 6.92 1by6A2 PHE 67 HE2 -0.12 -0.00 -0.00 -0.04 7.38 7.22 1by6A2 PHE 67 HZ -0.07 0.01 0.02 -0.04 7.32 7.24 1by6A2 THR 68 H -0.01 0.16 0.33 -0.55 8.28 8.21 1by6A2 THR 68 HA -0.24 0.17 0.83 -0.75 4.39 4.40 1by6A2 THR 68 HB -0.11 -0.02 0.05 -0.04 4.32 4.19 1by6A2 THR 68 HG23 -0.26 0.07 -0.38 -0.04 1.22 0.61 1by6A2 ASP 69 H -0.05 0.21 0.08 -0.55 8.40 8.09 1by6A2 ASP 69 HA -0.00 0.06 0.36 -0.75 4.63 4.30 1by6A2 ASP 69 HB2 -0.01 0.05 -0.64 -0.04 2.71 2.06 1by6A2 ASP 69 HB3 0.00 0.05 0.10 -0.04 2.70 2.82 1by6A2 GLN 70 H 0.04 0.95 0.08 -0.55 8.47 8.99 1by6A2 GLN 70 HA 0.04 0.10 0.29 -0.75 4.36 4.04 1by6A2 GLN 70 HB2 0.12 -0.02 -0.05 -0.04 2.15 2.16 1by6A2 GLN 70 HB3 0.09 0.00 -0.01 -0.04 2.02 2.06 1by6A2 GLN 70 HG2 0.07 -0.05 0.05 -0.04 2.40 2.43 1by6A2 GLN 70 HG3 0.04 0.03 0.01 -0.04 2.39 2.43 1by6A2 GLN 70 HE21 0.03 -0.01 0.03 -0.04 6.97 6.98 1by6A2 GLN 70 HE22 0.02 0.03 0.05 -0.04 7.69 7.75 1by6A2 VAL 71 H 0.11 0.10 -0.21 -0.55 8.24 7.70 1by6A2 VAL 71 HA 0.03 0.02 0.32 -0.75 4.13 3.75 1by6A2 VAL 71 HB 0.10 -0.02 -0.04 -0.04 2.12 2.12 1by6A2 VAL 71 HG13 0.04 0.02 -0.12 -0.04 0.97 0.87 1by6A2 VAL 71 HG23 0.08 0.01 -0.00 -0.04 0.95 1.00 1by6A2 LEU 72 H 0.04 0.48 -0.39 -0.55 8.37 7.95 1by6A2 LEU 72 HA 0.02 0.04 0.60 -0.75 4.35 4.25 1by6A2 LEU 72 HB2 0.02 -0.11 0.10 -0.04 1.64 1.61 1by6A2 LEU 72 HB3 0.01 0.03 0.02 -0.04 1.64 1.66 1by6A2 LEU 72 HG 0.01 -0.03 0.03 -0.04 1.64 1.61 1by6A2 LEU 72 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1by6A2 LEU 72 HD23 0.01 0.01 0.12 -0.04 0.89 0.98 1by6A2 SER 73 H 0.02 0.88 -0.19 -0.55 8.46 8.63 1by6A2 SER 73 HA 0.01 0.37 0.88 -0.75 4.49 4.99 1by6A2 SER 73 HB2 0.01 -0.08 -0.18 -0.04 3.95 3.66 1by6A2 SER 73 HB3 0.01 -0.07 0.09 -0.04 3.93 3.93 1by6A2 VAL 74 H 0.01 0.10 -0.24 -0.55 8.24 7.57 1by6A2 VAL 74 HA 0.01 0.19 0.87 -0.75 4.13 4.44 1by6A2 VAL 74 HB 0.01 0.03 0.05 -0.04 2.12 2.17 1by6A2 VAL 74 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 1by6A2 VAL 74 HG23 0.02 0.04 -0.29 -0.04 0.95 0.67 1by6A2 LEU 75 H 0.01 0.19 0.09 -0.55 8.37 8.11 1by6A2 LEU 75 HA 0.01 0.04 0.35 -0.75 4.35 4.00 1by6A2 LEU 75 HB2 0.01 0.07 0.17 -0.04 1.64 1.85 1by6A2 LEU 75 HB3 0.01 -0.02 0.03 -0.04 1.64 1.61 1by6A2 LEU 75 HG 0.01 0.02 -0.01 -0.04 1.64 1.61 1by6A2 LEU 75 HD13 0.00 0.00 -0.17 -0.04 0.93 0.72 1by6A2 LEU 75 HD23 0.00 -0.01 0.05 -0.04 0.89 0.89 1by6A2 LYS 76 H 0.01 0.09 -0.46 -0.55 8.42 7.50 1by6A2 LYS 76 HA 0.00 0.23 0.68 -0.75 4.32 4.48 1by6A2 LYS 76 HB2 0.00 0.03 -0.08 -0.04 1.87 1.79 1by6A2 LYS 76 HB3 0.00 -0.10 0.18 -0.04 1.79 1.83 1by6A2 LYS 76 HG2 0.00 0.38 -0.12 -0.04 1.46 1.69 1by6A2 LYS 76 HG3 0.00 -0.02 -0.17 -0.04 1.46 1.23 1by6A2 LYS 76 HD2 0.00 -0.07 0.04 -0.04 1.69 1.62 1by6A2 LYS 76 HD3 0.00 0.03 0.05 -0.04 1.68 1.72 1by6A2 LYS 76 HE2 0.00 0.01 -0.02 -0.04 2.99 2.93 1by6A2 LYS 76 HE3 0.00 -0.03 0.00 -0.04 2.99 2.93 1by6A2 GLY 77 H 0.01 0.34 -0.36 -0.55 8.43 7.87 1by6A2 GLY 77 HA2 0.01 0.14 0.24 -0.51 4.01 3.89 1by6A2 GLY 77 HA3 0.00 0.00 0.32 -0.51 4.01 3.83 1by6A2 GLU 78 H 0.00 0.22 0.39 -0.55 8.60 8.67 1by6A2 GLU 78 HA 0.00 0.22 0.73 -0.75 4.29 4.48 1by6A2 GLU 78 HB2 0.00 -0.03 0.03 -0.04 2.09 2.05 1by6A2 GLU 78 HB3 0.00 -0.01 0.16 -0.04 1.99 2.10 1by6A2 GLU 78 HG2 0.00 -0.16 -0.66 -0.04 2.34 1.48 1by6A2 GLU 78 HG3 0.00 -0.04 -0.09 -0.04 2.34 2.18 1by6A2 GLU 79 H 0.00 0.60 0.06 -0.55 8.60 8.72 1by6A2 GLU 79 HA 0.00 0.04 0.20 -0.75 4.29 3.78 1by6A2 GLU 79 HB2 0.00 0.03 0.13 -0.04 2.09 2.21 1by6A2 GLU 79 HB3 0.00 -0.04 0.06 -0.04 1.99 1.97 1by6A2 GLU 79 HG2 0.00 -0.01 0.02 -0.04 2.34 2.32 1by6A2 GLU 79 HG3 0.00 0.00 0.02 -0.04 2.34 2.32