============================================================================= 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 -9.482 -2.746 4.399 -99.200 -91.000 TYR 20 0.840 5.554 1.929 -2.155 -99.200 -91.000 PHE 24 1.000 12.095 6.473 -1.757 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1by6A13 ALA 44 HA 0.00 -0.08 0.16 -0.75 4.34 3.67 1by6A13 ALA 44 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 1by6A13 VAL 45 H 0.00 0.15 -0.05 -0.55 8.24 7.79 1by6A13 VAL 45 HA 0.00 0.16 0.80 -0.75 4.13 4.34 1by6A13 VAL 45 HB 0.00 -0.01 0.15 -0.04 2.12 2.22 1by6A13 VAL 45 HG13 0.00 -0.01 -0.00 -0.04 0.97 0.91 1by6A13 VAL 45 HG23 0.00 0.02 -0.31 -0.04 0.95 0.62 1by6A13 ASP 46 H 0.00 0.22 -0.13 -0.55 8.40 7.94 1by6A13 ASP 46 HA 0.00 0.14 0.61 -0.75 4.63 4.64 1by6A13 ASP 46 HB2 0.00 -0.07 -0.26 -0.04 2.71 2.34 1by6A13 ASP 46 HB3 0.00 0.01 0.17 -0.04 2.70 2.85 1by6A13 GLU 47 H 0.00 0.14 -0.10 -0.55 8.60 8.10 1by6A13 GLU 47 HA 0.01 0.04 0.43 -0.75 4.29 4.01 1by6A13 GLU 47 HB2 0.00 0.25 -0.35 -0.04 2.09 1.95 1by6A13 GLU 47 HB3 0.00 0.01 0.03 -0.04 1.99 2.00 1by6A13 GLU 47 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 1by6A13 GLU 47 HG3 0.01 -0.04 -0.00 -0.04 2.34 2.26 1by6A13 LYS 48 H 0.01 0.14 0.09 -0.55 8.42 8.11 1by6A13 LYS 48 HA 0.01 0.11 0.44 -0.75 4.32 4.12 1by6A13 LYS 48 HB2 0.01 -0.01 0.11 -0.04 1.87 1.93 1by6A13 LYS 48 HB3 0.01 -0.04 0.10 -0.04 1.79 1.81 1by6A13 LYS 48 HG2 0.01 0.11 0.10 -0.04 1.46 1.65 1by6A13 LYS 48 HG3 0.01 0.00 0.06 -0.04 1.46 1.49 1by6A13 LYS 48 HD2 0.01 0.03 -0.05 -0.04 1.69 1.64 1by6A13 LYS 48 HD3 0.01 -0.09 0.03 -0.04 1.68 1.59 1by6A13 LYS 48 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 1by6A13 LYS 48 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1by6A13 LEU 49 H 0.01 -0.08 -0.31 -0.55 8.37 7.44 1by6A13 LEU 49 HA 0.02 -0.01 0.27 -0.75 4.35 3.86 1by6A13 LEU 49 HB2 0.02 0.13 -0.72 -0.04 1.64 1.02 1by6A13 LEU 49 HB3 0.03 0.07 -0.06 -0.04 1.64 1.64 1by6A13 LEU 49 HG 0.02 -0.06 0.05 -0.04 1.64 1.60 1by6A13 LEU 49 HD13 0.01 0.05 -0.07 -0.04 0.93 0.87 1by6A13 LEU 49 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 1by6A13 ARG 50 H 0.03 0.12 0.09 -0.55 8.46 8.16 1by6A13 ARG 50 HA 0.03 -0.05 0.36 -0.75 4.34 3.92 1by6A13 ARG 50 HB2 0.03 0.02 0.16 -0.04 1.90 2.07 1by6A13 ARG 50 HB3 0.09 0.06 0.21 -0.04 1.80 2.11 1by6A13 ARG 50 HG2 0.08 0.06 0.03 -0.04 1.67 1.80 1by6A13 ARG 50 HG3 0.12 -0.11 -0.14 -0.04 1.67 1.50 1by6A13 ARG 50 HD2 -0.08 0.02 -0.04 -0.04 3.22 3.08 1by6A13 ARG 50 HD3 -0.00 -0.08 -0.01 -0.04 3.22 3.09 1by6A13 ASP 51 H 0.03 0.12 0.37 -0.55 8.40 8.38 1by6A13 ASP 51 HA 0.06 0.20 0.70 -0.75 4.63 4.84 1by6A13 ASP 51 HB2 0.02 0.29 0.11 -0.04 2.71 3.10 1by6A13 ASP 51 HB3 0.02 -0.10 0.07 -0.04 2.70 2.65 1by6A13 LEU 52 H 0.03 0.08 0.07 -0.55 8.37 8.01 1by6A13 LEU 52 HA 0.03 0.11 0.28 -0.75 4.35 4.02 1by6A13 LEU 52 HB2 0.00 0.04 0.10 -0.04 1.64 1.74 1by6A13 LEU 52 HB3 0.01 0.00 0.13 -0.04 1.64 1.74 1by6A13 LEU 52 HG -0.03 -0.15 -0.28 -0.04 1.64 1.14 1by6A13 LEU 52 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.85 1by6A13 LEU 52 HD23 -0.05 -0.00 -0.17 -0.04 0.89 0.62 1by6A13 TYR 53 H 0.14 0.07 -0.95 -0.55 8.29 6.99 1by6A13 TYR 53 HA -0.00 -0.03 0.21 -0.75 4.56 3.99 1by6A13 TYR 53 HB2 -0.00 0.07 -0.04 -0.04 3.06 3.05 1by6A13 TYR 53 HB3 -0.00 0.09 -0.07 -0.04 2.98 2.96 1by6A13 TYR 53 HD2 0.00 0.02 0.04 -0.04 7.15 7.17 1by6A13 TYR 53 HE2 0.00 -0.00 -0.00 -0.04 6.85 6.81 1by6A13 SER 54 H 0.12 0.54 -0.46 -0.55 8.46 8.12 1by6A13 SER 54 HA 0.07 0.07 0.45 -0.75 4.49 4.33 1by6A13 SER 54 HB2 0.04 0.07 0.12 -0.04 3.95 4.14 1by6A13 SER 54 HB3 0.03 -0.02 0.13 -0.04 3.93 4.03 1by6A13 LYS 55 H 0.08 0.27 -0.71 -0.55 8.42 7.50 1by6A13 LYS 55 HA 0.02 0.18 0.83 -0.75 4.32 4.60 1by6A13 LYS 55 HB2 0.02 -0.01 0.15 -0.04 1.87 1.99 1by6A13 LYS 55 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 1by6A13 LYS 55 HG2 0.02 0.22 -0.81 -0.04 1.46 0.85 1by6A13 LYS 55 HG3 0.02 -0.10 -0.12 -0.04 1.46 1.22 1by6A13 LYS 55 HD2 0.01 -0.06 0.03 -0.04 1.69 1.62 1by6A13 LYS 55 HD3 0.01 0.10 0.06 -0.04 1.68 1.81 1by6A13 LYS 55 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1by6A13 LYS 55 HE3 0.00 -0.06 -0.02 -0.04 2.99 2.87 1by6A13 SER 56 H 0.01 0.13 0.10 -0.55 8.46 8.16 1by6A13 SER 56 HA 0.00 0.17 0.58 -0.75 4.49 4.49 1by6A13 SER 56 HB2 -0.02 -0.17 0.04 -0.04 3.95 3.75 1by6A13 SER 56 HB3 -0.03 -0.04 0.04 -0.04 3.93 3.86 1by6A13 THR 57 H -0.03 0.11 0.13 -0.55 8.28 7.94 1by6A13 THR 57 HA -0.07 0.02 0.24 -0.75 4.39 3.83 1by6A13 THR 57 HB -0.13 0.13 0.32 -0.04 4.32 4.59 1by6A13 THR 57 HG23 -0.24 0.00 0.02 -0.04 1.22 0.96 1by6A13 ALA 58 H -0.04 0.01 -0.08 -0.55 8.40 7.74 1by6A13 ALA 58 HA -0.03 0.01 0.26 -0.75 4.34 3.82 1by6A13 ALA 58 HB3 -0.03 0.02 0.00 -0.04 1.41 1.36 1by6A13 ALA 59 H -0.03 0.02 -0.24 -0.55 8.40 7.61 1by6A13 ALA 59 HA 0.00 -0.05 0.32 -0.75 4.34 3.86 1by6A13 ALA 59 HB3 -0.02 0.05 -0.06 -0.04 1.41 1.34 1by6A13 MET 60 H -0.02 0.27 -0.09 -0.55 8.47 8.09 1by6A13 MET 60 HA 0.01 0.08 0.34 -0.75 4.52 4.20 1by6A13 MET 60 HB2 -0.05 -0.11 -0.13 -0.04 2.15 1.82 1by6A13 MET 60 HB3 -0.01 0.15 -0.20 -0.04 2.03 1.93 1by6A13 MET 60 HG2 -0.09 -0.04 -0.02 -0.04 2.63 2.44 1by6A13 MET 60 HG3 0.05 0.10 -0.01 -0.04 2.56 2.67 1by6A13 MET 60 HE3 -0.02 0.00 -0.00 -0.04 2.10 2.04 1by6A13 SER 61 H 0.03 0.08 -0.04 -0.55 8.46 7.99 1by6A13 SER 61 HA 0.04 -0.04 0.28 -0.75 4.49 4.02 1by6A13 SER 61 HB2 0.05 -0.01 0.17 -0.04 3.95 4.12 1by6A13 SER 61 HB3 0.05 -0.06 -0.04 -0.04 3.93 3.84 1by6A13 THR 62 H 0.03 -0.11 -0.41 -0.55 8.28 7.24 1by6A13 THR 62 HA 0.03 -0.15 0.35 -0.75 4.39 3.87 1by6A13 THR 62 HB 0.02 0.21 -0.46 -0.04 4.32 4.05 1by6A13 THR 62 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.03 1by6A13 TYR 63 H 0.06 -0.08 0.15 -0.55 8.29 7.87 1by6A13 TYR 63 HA -0.04 0.12 0.45 -0.75 4.56 4.33 1by6A13 TYR 63 HB2 -0.02 0.58 -0.49 -0.04 3.06 3.09 1by6A13 TYR 63 HB3 -0.04 -0.21 -0.07 -0.04 2.98 2.63 1by6A13 TYR 63 HD2 -0.04 -0.01 -0.03 -0.04 7.15 7.02 1by6A13 TYR 63 HE2 -0.01 -0.01 -0.13 -0.04 6.85 6.66 1by6A13 THR 64 H 0.09 0.12 0.17 -0.55 8.28 8.11 1by6A13 THR 64 HA 0.01 0.03 0.31 -0.75 4.39 3.98 1by6A13 THR 64 HB -0.07 0.28 -0.10 -0.04 4.32 4.40 1by6A13 THR 64 HG23 -0.05 0.01 0.08 -0.04 1.22 1.22 1by6A13 GLY 65 H 0.16 -0.02 -0.66 -0.55 8.43 7.36 1by6A13 GLY 65 HA2 -0.08 -0.02 0.18 -0.51 4.01 3.58 1by6A13 GLY 65 HA3 -0.03 0.02 0.30 -0.51 4.01 3.78 1by6A13 ILE 66 H 0.27 0.10 -0.18 -0.55 8.25 7.89 1by6A13 ILE 66 HA -0.15 0.19 0.90 -0.75 4.18 4.36 1by6A13 ILE 66 HB -0.58 0.00 0.18 -0.04 1.89 1.46 1by6A13 ILE 66 HG12 -0.12 0.28 -0.84 -0.04 1.49 0.76 1by6A13 ILE 66 HG13 -0.20 -0.05 -0.09 -0.04 1.21 0.83 1by6A13 ILE 66 HG23 -1.90 -0.01 -0.03 -0.04 0.93 -1.05 1by6A13 ILE 66 HD13 -0.16 -0.03 0.00 -0.04 0.88 0.65 1by6A13 PHE 67 H -0.40 0.28 0.20 -0.55 8.34 7.87 1by6A13 PHE 67 HA 0.20 -0.02 0.36 -0.75 4.62 4.42 1by6A13 PHE 67 HB2 0.02 -0.03 0.03 -0.04 3.15 3.13 1by6A13 PHE 67 HB3 0.06 0.27 0.27 -0.04 3.06 3.62 1by6A13 PHE 67 HD2 -0.02 0.08 -0.27 -0.04 7.28 7.04 1by6A13 PHE 67 HE2 -0.01 -0.00 -0.04 -0.04 7.38 7.29 1by6A13 PHE 67 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 1by6A13 THR 68 H 0.19 0.09 0.10 -0.55 8.28 8.11 1by6A13 THR 68 HA 0.04 0.13 0.48 -0.75 4.39 4.28 1by6A13 THR 68 HB -0.15 -0.00 -0.04 -0.04 4.32 4.09 1by6A13 THR 68 HG23 -0.23 0.05 0.12 -0.04 1.22 1.13 1by6A13 ASP 69 H 0.11 0.07 0.16 -0.55 8.40 8.20 1by6A13 ASP 69 HA 0.03 0.21 0.71 -0.75 4.63 4.83 1by6A13 ASP 69 HB2 0.11 -0.02 0.13 -0.04 2.71 2.90 1by6A13 ASP 69 HB3 0.06 0.03 0.01 -0.04 2.70 2.76 1by6A13 GLN 70 H 0.02 0.22 0.06 -0.55 8.47 8.22 1by6A13 GLN 70 HA 0.01 0.07 0.37 -0.75 4.36 4.06 1by6A13 GLN 70 HB2 0.03 0.01 -0.06 -0.04 2.15 2.09 1by6A13 GLN 70 HB3 0.04 0.20 -0.18 -0.04 2.02 2.04 1by6A13 GLN 70 HG2 0.02 0.01 -0.04 -0.04 2.40 2.36 1by6A13 GLN 70 HG3 0.01 0.03 -0.27 -0.04 2.39 2.12 1by6A13 GLN 70 HE21 0.00 0.01 -0.08 -0.04 6.97 6.86 1by6A13 GLN 70 HE22 0.00 0.01 -0.02 -0.04 7.69 7.65 1by6A13 VAL 71 H 0.03 0.93 0.19 -0.55 8.24 8.84 1by6A13 VAL 71 HA -0.04 0.10 0.52 -0.75 4.13 3.95 1by6A13 VAL 71 HB 0.04 -0.01 0.11 -0.04 2.12 2.22 1by6A13 VAL 71 HG13 -0.16 -0.00 0.10 -0.04 0.97 0.88 1by6A13 VAL 71 HG23 0.02 -0.01 0.00 -0.04 0.95 0.91 1by6A13 LEU 72 H -0.02 0.18 -1.14 -0.55 8.37 6.85 1by6A13 LEU 72 HA -0.09 0.06 0.38 -0.75 4.35 3.95 1by6A13 LEU 72 HB2 -0.01 -0.07 -0.77 -0.04 1.64 0.75 1by6A13 LEU 72 HB3 0.00 0.32 0.05 -0.04 1.64 1.97 1by6A13 LEU 72 HG -0.08 0.05 0.04 -0.04 1.64 1.60 1by6A13 LEU 72 HD13 0.09 0.02 0.01 -0.04 0.93 1.01 1by6A13 LEU 72 HD23 -0.02 -0.04 -0.00 -0.04 0.89 0.79 1by6A13 SER 73 H -0.03 0.17 -0.08 -0.55 8.46 7.97 1by6A13 SER 73 HA -0.02 -0.06 0.37 -0.75 4.49 4.03 1by6A13 SER 73 HB2 -0.01 0.23 -0.55 -0.04 3.95 3.59 1by6A13 SER 73 HB3 -0.01 0.05 0.08 -0.04 3.93 4.00 1by6A13 VAL 74 H -0.03 0.02 0.14 -0.55 8.24 7.82 1by6A13 VAL 74 HA -0.01 0.31 0.91 -0.75 4.13 4.59 1by6A13 VAL 74 HB -0.03 -0.09 0.11 -0.04 2.12 2.08 1by6A13 VAL 74 HG13 -0.02 0.03 -0.09 -0.04 0.97 0.85 1by6A13 VAL 74 HG23 -0.02 0.04 -0.16 -0.04 0.95 0.77 1by6A13 LEU 75 H -0.02 -0.02 0.14 -0.55 8.37 7.92 1by6A13 LEU 75 HA -0.01 0.16 0.41 -0.75 4.35 4.15 1by6A13 LEU 75 HB2 -0.02 -0.06 0.16 -0.04 1.64 1.68 1by6A13 LEU 75 HB3 -0.02 0.01 0.00 -0.04 1.64 1.60 1by6A13 LEU 75 HG -0.02 0.02 0.01 -0.04 1.64 1.61 1by6A13 LEU 75 HD13 -0.01 0.03 0.05 -0.04 0.93 0.95 1by6A13 LEU 75 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 1by6A13 LYS 76 H -0.01 -0.13 -0.18 -0.55 8.42 7.54 1by6A13 LYS 76 HA -0.01 0.22 0.55 -0.75 4.32 4.33 1by6A13 LYS 76 HB2 -0.01 -0.19 0.11 -0.04 1.87 1.73 1by6A13 LYS 76 HB3 -0.01 0.05 -0.04 -0.04 1.79 1.75 1by6A13 LYS 76 HG2 -0.01 -0.03 -0.11 -0.04 1.46 1.27 1by6A13 LYS 76 HG3 -0.01 0.01 0.00 -0.04 1.46 1.42 1by6A13 LYS 76 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.63 1by6A13 LYS 76 HD3 -0.01 0.08 -0.01 -0.04 1.68 1.70 1by6A13 LYS 76 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.96 1by6A13 LYS 76 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.88 1by6A13 GLY 77 H -0.01 -0.10 -0.27 -0.55 8.43 7.50 1by6A13 GLY 77 HA2 -0.01 0.11 0.22 -0.51 4.01 3.82 1by6A13 GLY 77 HA3 -0.00 0.28 0.73 -0.51 4.01 4.50 1by6A13 GLU 78 H -0.00 -0.13 -0.30 -0.55 8.60 7.62 1by6A13 GLU 78 HA -0.00 0.07 0.31 -0.75 4.29 3.92 1by6A13 GLU 78 HB2 -0.00 -0.00 -0.74 -0.04 2.09 1.30 1by6A13 GLU 78 HB3 -0.00 -0.01 0.11 -0.04 1.99 2.04 1by6A13 GLU 78 HG2 -0.00 0.27 0.31 -0.04 2.34 2.88 1by6A13 GLU 78 HG3 0.00 -0.05 0.07 -0.04 2.34 2.31 1by6A13 GLU 79 H -0.00 -0.07 0.02 -0.55 8.60 8.00 1by6A13 GLU 79 HA -0.00 0.30 0.68 -0.75 4.29 4.51 1by6A13 GLU 79 HB2 -0.00 0.06 -0.07 -0.04 2.09 2.03 1by6A13 GLU 79 HB3 -0.01 -0.12 0.08 -0.04 1.99 1.90 1by6A13 GLU 79 HG2 -0.00 0.00 0.01 -0.04 2.34 2.31 1by6A13 GLU 79 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36