============================================================================= 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 -9.568 7.688 5.768 -99.200 -91.000 TYR 20 0.840 -0.614 -5.178 -3.579 -99.200 -91.000 PHE 24 1.000 7.164 -4.109 -1.626 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1by6A16 ALA 44 HA -0.01 -0.07 0.18 -0.75 4.34 3.68 1by6A16 ALA 44 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.39 1by6A16 VAL 45 H -0.00 0.15 -0.04 -0.55 8.24 7.80 1by6A16 VAL 45 HA -0.00 0.14 0.84 -0.75 4.13 4.36 1by6A16 VAL 45 HB -0.00 -0.00 0.15 -0.04 2.12 2.23 1by6A16 VAL 45 HG13 0.00 -0.01 0.02 -0.04 0.97 0.94 1by6A16 VAL 45 HG23 -0.00 0.02 -0.31 -0.04 0.95 0.61 1by6A16 ASP 46 H -0.00 0.18 -0.07 -0.55 8.40 7.96 1by6A16 ASP 46 HA 0.00 0.18 0.61 -0.75 4.63 4.66 1by6A16 ASP 46 HB2 -0.00 -0.04 -0.21 -0.04 2.71 2.41 1by6A16 ASP 46 HB3 -0.00 -0.04 0.15 -0.04 2.70 2.77 1by6A16 GLU 47 H 0.00 0.14 0.01 -0.55 8.60 8.20 1by6A16 GLU 47 HA -0.00 0.06 0.39 -0.75 4.29 3.98 1by6A16 GLU 47 HB2 -0.00 0.02 0.14 -0.04 2.09 2.21 1by6A16 GLU 47 HB3 0.00 0.02 0.20 -0.04 1.99 2.16 1by6A16 GLU 47 HG2 -0.00 0.02 0.06 -0.04 2.34 2.38 1by6A16 GLU 47 HG3 0.00 -0.00 0.09 -0.04 2.34 2.39 1by6A16 LYS 48 H 0.00 0.73 0.30 -0.55 8.42 8.90 1by6A16 LYS 48 HA 0.00 0.04 0.42 -0.75 4.32 4.03 1by6A16 LYS 48 HB2 0.00 0.33 -0.03 -0.04 1.87 2.13 1by6A16 LYS 48 HB3 0.01 -0.10 -0.24 -0.04 1.79 1.41 1by6A16 LYS 48 HG2 0.01 -0.16 -0.37 -0.04 1.46 0.90 1by6A16 LYS 48 HG3 0.01 0.06 -0.04 -0.04 1.46 1.45 1by6A16 LYS 48 HD2 0.01 0.07 -0.06 -0.04 1.69 1.67 1by6A16 LYS 48 HD3 0.01 -0.06 -0.07 -0.04 1.68 1.52 1by6A16 LYS 48 HE2 0.01 -0.03 -0.08 -0.04 2.99 2.85 1by6A16 LYS 48 HE3 0.01 0.03 -0.11 -0.04 2.99 2.87 1by6A16 LEU 49 H 0.01 0.20 0.08 -0.55 8.37 8.11 1by6A16 LEU 49 HA 0.01 0.07 0.44 -0.75 4.35 4.12 1by6A16 LEU 49 HB2 0.01 0.00 0.20 -0.04 1.64 1.81 1by6A16 LEU 49 HB3 0.01 0.04 0.27 -0.04 1.64 1.92 1by6A16 LEU 49 HG 0.01 0.01 0.07 -0.04 1.64 1.69 1by6A16 LEU 49 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1by6A16 LEU 49 HD23 0.01 0.01 0.05 -0.04 0.89 0.92 1by6A16 ARG 50 H 0.02 0.81 0.21 -0.55 8.46 8.94 1by6A16 ARG 50 HA 0.03 0.20 0.83 -0.75 4.34 4.65 1by6A16 ARG 50 HB2 0.01 0.06 -0.21 -0.04 1.90 1.72 1by6A16 ARG 50 HB3 0.02 -0.01 -0.04 -0.04 1.80 1.72 1by6A16 ARG 50 HG2 0.02 0.02 -0.14 -0.04 1.67 1.53 1by6A16 ARG 50 HG3 0.04 -0.04 -0.19 -0.04 1.67 1.44 1by6A16 ARG 50 HD2 0.01 0.01 -0.05 -0.04 3.22 3.14 1by6A16 ARG 50 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 1by6A16 ASP 51 H 0.02 0.25 0.20 -0.55 8.40 8.33 1by6A16 ASP 51 HA 0.04 0.08 0.35 -0.75 4.63 4.35 1by6A16 ASP 51 HB2 0.01 0.04 0.16 -0.04 2.71 2.88 1by6A16 ASP 51 HB3 0.01 0.07 0.07 -0.04 2.70 2.81 1by6A16 LEU 52 H 0.04 -0.01 -0.71 -0.55 8.37 7.14 1by6A16 LEU 52 HA 0.02 0.12 0.21 -0.75 4.35 3.95 1by6A16 LEU 52 HB2 0.03 0.03 -0.00 -0.04 1.64 1.66 1by6A16 LEU 52 HB3 0.06 -0.02 -0.02 -0.04 1.64 1.63 1by6A16 LEU 52 HG 0.06 -0.08 -0.35 -0.04 1.64 1.23 1by6A16 LEU 52 HD13 0.02 0.02 -0.03 -0.04 0.93 0.89 1by6A16 LEU 52 HD23 0.06 0.02 -0.04 -0.04 0.89 0.88 1by6A16 TYR 53 H 0.17 0.24 -0.10 -0.55 8.29 8.05 1by6A16 TYR 53 HA 0.01 -0.09 0.36 -0.75 4.56 4.09 1by6A16 TYR 53 HB2 0.01 -0.00 0.12 -0.04 3.06 3.14 1by6A16 TYR 53 HB3 0.00 0.11 0.04 -0.04 2.98 3.09 1by6A16 TYR 53 HD2 0.01 -0.00 -0.06 -0.04 7.15 7.05 1by6A16 TYR 53 HE2 0.01 0.01 -0.01 -0.04 6.85 6.81 1by6A16 SER 54 H 0.06 0.27 -0.95 -0.55 8.46 7.29 1by6A16 SER 54 HA -0.12 0.03 0.51 -0.75 4.49 4.14 1by6A16 SER 54 HB2 0.04 0.05 0.17 -0.04 3.95 4.16 1by6A16 SER 54 HB3 -0.00 -0.02 0.12 -0.04 3.93 3.98 1by6A16 LYS 55 H -0.08 0.55 -0.45 -0.55 8.42 7.88 1by6A16 LYS 55 HA -0.07 -0.06 0.33 -0.75 4.32 3.77 1by6A16 LYS 55 HB2 -0.03 -0.10 0.21 -0.04 1.87 1.91 1by6A16 LYS 55 HB3 -0.04 0.23 0.34 -0.04 1.79 2.28 1by6A16 LYS 55 HG2 -0.02 0.16 -0.40 -0.04 1.46 1.16 1by6A16 LYS 55 HG3 -0.01 -0.09 -0.04 -0.04 1.46 1.28 1by6A16 LYS 55 HD2 -0.01 -0.07 -0.04 -0.04 1.69 1.54 1by6A16 LYS 55 HD3 -0.02 0.18 -0.10 -0.04 1.68 1.69 1by6A16 LYS 55 HE2 0.00 0.05 0.00 -0.04 2.99 3.00 1by6A16 LYS 55 HE3 0.00 -0.10 -0.10 -0.04 2.99 2.75 1by6A16 SER 56 H -0.07 0.04 0.05 -0.55 8.46 7.93 1by6A16 SER 56 HA -0.01 0.19 0.74 -0.75 4.49 4.66 1by6A16 SER 56 HB2 0.02 -0.12 -0.13 -0.04 3.95 3.67 1by6A16 SER 56 HB3 0.02 0.04 -0.01 -0.04 3.93 3.94 1by6A16 THR 57 H 0.01 0.17 0.08 -0.55 8.28 7.99 1by6A16 THR 57 HA 0.04 0.12 0.29 -0.75 4.39 4.08 1by6A16 THR 57 HB 0.06 -0.02 0.13 -0.04 4.32 4.46 1by6A16 THR 57 HG23 -0.02 0.01 -0.13 -0.04 1.22 1.03 1by6A16 ALA 58 H -0.04 -0.13 -0.79 -0.55 8.40 6.90 1by6A16 ALA 58 HA -0.02 0.03 0.29 -0.75 4.34 3.88 1by6A16 ALA 58 HB3 -0.03 -0.02 -0.02 -0.04 1.41 1.30 1by6A16 ALA 59 H 0.02 0.32 -0.29 -0.55 8.40 7.90 1by6A16 ALA 59 HA 0.04 0.09 0.26 -0.75 4.34 3.99 1by6A16 ALA 59 HB3 0.02 -0.02 -0.06 -0.04 1.41 1.31 1by6A16 MET 60 H 0.03 0.07 0.03 -0.55 8.47 8.05 1by6A16 MET 60 HA 0.02 0.01 0.34 -0.75 4.52 4.14 1by6A16 MET 60 HB2 0.03 0.02 -0.00 -0.04 2.15 2.15 1by6A16 MET 60 HB3 0.10 0.31 -0.19 -0.04 2.03 2.22 1by6A16 MET 60 HG2 -0.06 0.00 0.05 -0.04 2.63 2.59 1by6A16 MET 60 HG3 0.02 0.01 0.15 -0.04 2.56 2.70 1by6A16 MET 60 HE3 -0.11 0.00 0.01 -0.04 2.10 1.96 1by6A16 SER 61 H 0.04 0.05 -0.08 -0.55 8.46 7.93 1by6A16 SER 61 HA 0.06 -0.02 0.28 -0.75 4.49 4.06 1by6A16 SER 61 HB2 0.05 -0.02 0.03 -0.04 3.95 3.97 1by6A16 SER 61 HB3 0.08 0.05 -0.44 -0.04 3.93 3.58 1by6A16 THR 62 H 0.08 0.01 -0.18 -0.55 8.28 7.64 1by6A16 THR 62 HA 0.09 -0.02 0.26 -0.75 4.39 3.96 1by6A16 THR 62 HB 0.07 -0.06 -0.04 -0.04 4.32 4.25 1by6A16 THR 62 HG23 0.16 -0.02 -0.27 -0.04 1.22 1.06 1by6A16 TYR 63 H 0.20 0.49 -0.71 -0.55 8.29 7.72 1by6A16 TYR 63 HA 0.08 -0.03 0.94 -0.75 4.56 4.80 1by6A16 TYR 63 HB2 0.03 0.28 0.17 -0.04 3.06 3.50 1by6A16 TYR 63 HB3 0.02 -0.08 0.30 -0.04 2.98 3.18 1by6A16 TYR 63 HD2 0.00 0.06 -0.12 -0.04 7.15 7.04 1by6A16 TYR 63 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.71 1by6A16 THR 64 H 0.10 0.09 -0.02 -0.55 8.28 7.91 1by6A16 THR 64 HA 0.12 0.21 0.69 -0.75 4.39 4.65 1by6A16 THR 64 HB 0.10 -0.11 0.10 -0.04 4.32 4.36 1by6A16 THR 64 HG23 0.06 0.02 -0.03 -0.04 1.22 1.22 1by6A16 GLY 65 H 0.04 -0.00 0.07 -0.55 8.43 7.99 1by6A16 GLY 65 HA2 0.04 0.21 0.58 -0.51 4.01 4.33 1by6A16 GLY 65 HA3 0.03 0.03 0.29 -0.51 4.01 3.85 1by6A16 ILE 66 H -0.34 0.10 -0.02 -0.55 8.25 7.44 1by6A16 ILE 66 HA -0.66 0.06 0.34 -0.75 4.18 3.16 1by6A16 ILE 66 HB -0.12 0.22 -0.27 -0.04 1.89 1.67 1by6A16 ILE 66 HG12 -0.35 0.03 0.00 -0.04 1.49 1.13 1by6A16 ILE 66 HG13 -0.10 -0.06 -0.21 -0.04 1.21 0.79 1by6A16 ILE 66 HG23 -0.20 -0.00 0.06 -0.04 0.93 0.75 1by6A16 ILE 66 HD13 0.02 0.01 -0.06 -0.04 0.88 0.80 1by6A16 PHE 67 H -0.23 -0.07 -0.07 -0.55 8.34 7.42 1by6A16 PHE 67 HA -0.05 0.04 0.32 -0.75 4.62 4.18 1by6A16 PHE 67 HB2 -0.04 0.04 -0.02 -0.04 3.15 3.09 1by6A16 PHE 67 HB3 -0.05 -0.05 0.10 -0.04 3.06 3.02 1by6A16 PHE 67 HD2 -0.07 -0.09 -0.06 -0.04 7.28 7.02 1by6A16 PHE 67 HE2 -0.07 0.19 0.11 -0.04 7.38 7.57 1by6A16 PHE 67 HZ -0.05 0.02 0.06 -0.04 7.32 7.30 1by6A16 THR 68 H 0.06 0.16 0.20 -0.55 8.28 8.16 1by6A16 THR 68 HA 0.01 0.09 0.87 -0.75 4.39 4.61 1by6A16 THR 68 HB -0.03 -0.06 0.05 -0.04 4.32 4.24 1by6A16 THR 68 HG23 -0.14 0.09 -0.29 -0.04 1.22 0.83 1by6A16 ASP 69 H 0.08 0.13 0.02 -0.55 8.40 8.09 1by6A16 ASP 69 HA 0.04 0.02 0.32 -0.75 4.63 4.25 1by6A16 ASP 69 HB2 0.02 -0.00 -0.18 -0.04 2.71 2.51 1by6A16 ASP 69 HB3 0.02 0.26 -0.07 -0.04 2.70 2.87 1by6A16 GLN 70 H 0.02 0.15 0.07 -0.55 8.47 8.16 1by6A16 GLN 70 HA 0.01 0.04 0.38 -0.75 4.36 4.04 1by6A16 GLN 70 HB2 0.01 -0.01 -0.07 -0.04 2.15 2.04 1by6A16 GLN 70 HB3 0.02 0.33 0.00 -0.04 2.02 2.33 1by6A16 GLN 70 HG2 0.01 0.02 -0.02 -0.04 2.40 2.37 1by6A16 GLN 70 HG3 0.01 -0.00 -0.23 -0.04 2.39 2.13 1by6A16 GLN 70 HE21 0.00 0.01 -0.06 -0.04 6.97 6.88 1by6A16 GLN 70 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 1by6A16 VAL 71 H 0.04 1.03 0.14 -0.55 8.24 8.91 1by6A16 VAL 71 HA -0.00 0.09 0.48 -0.75 4.13 3.95 1by6A16 VAL 71 HB 0.08 0.03 0.05 -0.04 2.12 2.24 1by6A16 VAL 71 HG13 -0.01 -0.01 0.11 -0.04 0.97 1.02 1by6A16 VAL 71 HG23 0.03 0.01 0.01 -0.04 0.95 0.96 1by6A16 LEU 72 H 0.01 0.17 -1.15 -0.55 8.37 6.84 1by6A16 LEU 72 HA -0.08 0.22 0.72 -0.75 4.35 4.46 1by6A16 LEU 72 HB2 0.04 -0.13 -0.28 -0.04 1.64 1.24 1by6A16 LEU 72 HB3 0.01 0.02 0.11 -0.04 1.64 1.74 1by6A16 LEU 72 HG -0.07 0.01 0.02 -0.04 1.64 1.56 1by6A16 LEU 72 HD13 -0.24 -0.02 -0.27 -0.04 0.93 0.36 1by6A16 LEU 72 HD23 0.23 -0.01 -0.08 -0.04 0.89 0.98 1by6A16 SER 73 H -0.02 0.19 -0.23 -0.55 8.46 7.85 1by6A16 SER 73 HA -0.02 0.03 0.35 -0.75 4.49 4.10 1by6A16 SER 73 HB2 -0.00 0.10 -0.66 -0.04 3.95 3.34 1by6A16 SER 73 HB3 -0.01 -0.01 0.15 -0.04 3.93 4.03 1by6A16 VAL 74 H -0.03 0.08 0.11 -0.55 8.24 7.85 1by6A16 VAL 74 HA -0.01 0.26 0.87 -0.75 4.13 4.49 1by6A16 VAL 74 HB -0.02 -0.05 0.08 -0.04 2.12 2.08 1by6A16 VAL 74 HG13 -0.01 0.03 -0.11 -0.04 0.97 0.84 1by6A16 VAL 74 HG23 -0.01 0.04 -0.12 -0.04 0.95 0.82 1by6A16 LEU 75 H -0.02 -0.05 0.09 -0.55 8.37 7.84 1by6A16 LEU 75 HA -0.02 0.09 0.31 -0.75 4.35 3.99 1by6A16 LEU 75 HB2 -0.02 -0.06 0.14 -0.04 1.64 1.66 1by6A16 LEU 75 HB3 -0.02 -0.02 0.01 -0.04 1.64 1.57 1by6A16 LEU 75 HG -0.02 0.01 -0.01 -0.04 1.64 1.58 1by6A16 LEU 75 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.85 1by6A16 LEU 75 HD23 -0.02 0.00 0.03 -0.04 0.89 0.86 1by6A16 LYS 76 H -0.01 -0.12 -0.37 -0.55 8.42 7.37 1by6A16 LYS 76 HA -0.01 0.20 0.63 -0.75 4.32 4.39 1by6A16 LYS 76 HB2 -0.01 0.04 -0.06 -0.04 1.87 1.80 1by6A16 LYS 76 HB3 -0.01 -0.18 -0.01 -0.04 1.79 1.55 1by6A16 LYS 76 HG2 -0.01 -0.13 -0.38 -0.04 1.46 0.91 1by6A16 LYS 76 HG3 -0.01 0.11 -0.36 -0.04 1.46 1.17 1by6A16 LYS 76 HD2 -0.00 0.04 -0.08 -0.04 1.69 1.60 1by6A16 LYS 76 HD3 -0.01 -0.03 -0.09 -0.04 1.68 1.52 1by6A16 LYS 76 HE2 -0.00 -0.00 -0.07 -0.04 2.99 2.88 1by6A16 LYS 76 HE3 -0.00 -0.00 -0.16 -0.04 2.99 2.78 1by6A16 GLY 77 H -0.01 -0.11 -0.17 -0.55 8.43 7.60 1by6A16 GLY 77 HA2 -0.01 0.05 0.33 -0.51 4.01 3.88 1by6A16 GLY 77 HA3 -0.00 0.21 0.58 -0.51 4.01 4.28 1by6A16 GLU 78 H -0.00 -0.12 -0.04 -0.55 8.60 7.89 1by6A16 GLU 78 HA -0.00 0.08 0.30 -0.75 4.29 3.91 1by6A16 GLU 78 HB2 -0.00 0.07 -0.82 -0.04 2.09 1.30 1by6A16 GLU 78 HB3 -0.00 -0.04 0.08 -0.04 1.99 1.99 1by6A16 GLU 78 HG2 -0.00 0.30 0.29 -0.04 2.34 2.89 1by6A16 GLU 78 HG3 -0.00 -0.05 0.05 -0.04 2.34 2.30 1by6A16 GLU 79 H -0.00 0.05 0.06 -0.55 8.60 8.16 1by6A16 GLU 79 HA -0.00 0.05 0.15 -0.75 4.29 3.74 1by6A16 GLU 79 HB2 -0.00 0.06 0.09 -0.04 2.09 2.19 1by6A16 GLU 79 HB3 -0.00 -0.04 0.13 -0.04 1.99 2.03 1by6A16 GLU 79 HG2 -0.00 0.07 -0.03 -0.04 2.34 2.33 1by6A16 GLU 79 HG3 0.00 0.03 0.02 -0.04 2.34 2.34