============================================================================= 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 -4.486 -3.168 1.800 -99.200 -91.000 TYR 20 0.840 3.593 4.381 -6.885 -99.200 -91.000 PHE 24 1.000 14.377 8.308 -0.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1by6A19 ALA 44 HA 0.00 -0.07 0.18 -0.75 4.34 3.70 1by6A19 ALA 44 HB3 0.00 -0.01 0.05 -0.04 1.41 1.41 1by6A19 VAL 45 H 0.00 0.16 -0.04 -0.55 8.24 7.82 1by6A19 VAL 45 HA 0.00 0.12 0.82 -0.75 4.13 4.32 1by6A19 VAL 45 HB 0.00 0.02 0.10 -0.04 2.12 2.20 1by6A19 VAL 45 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.88 1by6A19 VAL 45 HG23 0.00 0.04 -0.32 -0.04 0.95 0.63 1by6A19 ASP 46 H 0.00 0.20 0.02 -0.55 8.40 8.08 1by6A19 ASP 46 HA 0.00 0.14 0.42 -0.75 4.63 4.44 1by6A19 ASP 46 HB2 0.00 0.04 0.11 -0.04 2.71 2.83 1by6A19 ASP 46 HB3 0.01 -0.09 0.04 -0.04 2.70 2.61 1by6A19 GLU 47 H 0.00 0.04 -0.29 -0.55 8.60 7.80 1by6A19 GLU 47 HA 0.01 0.00 0.22 -0.75 4.29 3.77 1by6A19 GLU 47 HB2 0.00 0.02 -0.14 -0.04 2.09 1.94 1by6A19 GLU 47 HB3 0.00 0.18 -0.22 -0.04 1.99 1.91 1by6A19 GLU 47 HG2 0.00 0.04 0.04 -0.04 2.34 2.37 1by6A19 GLU 47 HG3 0.00 -0.04 0.22 -0.04 2.34 2.47 1by6A19 LYS 48 H 0.01 -0.09 -0.83 -0.55 8.42 6.95 1by6A19 LYS 48 HA 0.01 0.18 0.35 -0.75 4.32 4.11 1by6A19 LYS 48 HB2 0.02 -0.08 0.13 -0.04 1.87 1.89 1by6A19 LYS 48 HB3 0.01 0.10 0.05 -0.04 1.79 1.91 1by6A19 LYS 48 HG2 0.01 -0.05 -0.06 -0.04 1.46 1.33 1by6A19 LYS 48 HG3 0.01 -0.05 -0.05 -0.04 1.46 1.33 1by6A19 LYS 48 HD2 0.01 -0.05 0.06 -0.04 1.69 1.68 1by6A19 LYS 48 HD3 0.01 0.06 0.02 -0.04 1.68 1.72 1by6A19 LYS 48 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1by6A19 LYS 48 HE3 0.01 -0.09 0.04 -0.04 2.99 2.92 1by6A19 LEU 49 H 0.01 0.91 0.12 -0.55 8.37 8.86 1by6A19 LEU 49 HA 0.02 -0.08 0.24 -0.75 4.35 3.78 1by6A19 LEU 49 HB2 0.01 0.07 0.14 -0.04 1.64 1.82 1by6A19 LEU 49 HB3 0.02 0.02 0.16 -0.04 1.64 1.80 1by6A19 LEU 49 HG 0.02 -0.05 -0.01 -0.04 1.64 1.56 1by6A19 LEU 49 HD13 0.02 0.01 0.01 -0.04 0.93 0.92 1by6A19 LEU 49 HD23 0.05 0.00 -0.19 -0.04 0.89 0.72 1by6A19 ARG 50 H 0.03 0.07 0.25 -0.55 8.46 8.26 1by6A19 ARG 50 HA 0.04 -0.05 0.41 -0.75 4.34 3.99 1by6A19 ARG 50 HB2 0.05 -0.01 -0.02 -0.04 1.90 1.87 1by6A19 ARG 50 HB3 0.09 0.31 -0.25 -0.04 1.80 1.91 1by6A19 ARG 50 HG2 0.13 -0.00 0.18 -0.04 1.67 1.93 1by6A19 ARG 50 HG3 0.05 -0.15 0.10 -0.04 1.67 1.62 1by6A19 ARG 50 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 1by6A19 ARG 50 HD3 0.02 -0.01 0.03 -0.04 3.22 3.21 1by6A19 ASP 51 H 0.03 0.26 0.03 -0.55 8.40 8.18 1by6A19 ASP 51 HA 0.05 0.11 0.21 -0.75 4.63 4.24 1by6A19 ASP 51 HB2 0.02 0.06 0.12 -0.04 2.71 2.88 1by6A19 ASP 51 HB3 0.03 -0.05 0.02 -0.04 2.70 2.66 1by6A19 LEU 52 H 0.04 -0.03 -0.74 -0.55 8.37 7.10 1by6A19 LEU 52 HA 0.03 -0.07 0.28 -0.75 4.35 3.84 1by6A19 LEU 52 HB2 0.02 -0.04 0.05 -0.04 1.64 1.62 1by6A19 LEU 52 HB3 0.02 0.06 0.02 -0.04 1.64 1.70 1by6A19 LEU 52 HG -0.01 0.05 -0.28 -0.04 1.64 1.37 1by6A19 LEU 52 HD13 0.00 -0.04 0.01 -0.04 0.93 0.86 1by6A19 LEU 52 HD23 -0.04 0.03 -0.08 -0.04 0.89 0.75 1by6A19 TYR 53 H 0.15 0.40 -0.22 -0.55 8.29 8.07 1by6A19 TYR 53 HA 0.01 0.00 0.24 -0.75 4.56 4.05 1by6A19 TYR 53 HB2 0.01 0.11 0.13 -0.04 3.06 3.26 1by6A19 TYR 53 HB3 0.01 0.00 -0.06 -0.04 2.98 2.89 1by6A19 TYR 53 HD2 0.01 0.05 0.02 -0.04 7.15 7.19 1by6A19 TYR 53 HE2 0.01 -0.02 0.00 -0.04 6.85 6.81 1by6A19 SER 54 H 0.14 0.36 -0.46 -0.55 8.46 7.95 1by6A19 SER 54 HA 0.10 0.05 0.55 -0.75 4.49 4.44 1by6A19 SER 54 HB2 0.05 0.09 0.15 -0.04 3.95 4.21 1by6A19 SER 54 HB3 0.04 -0.06 -0.03 -0.04 3.93 3.83 1by6A19 LYS 55 H 0.05 0.14 -0.02 -0.55 8.42 8.04 1by6A19 LYS 55 HA 0.02 0.03 0.35 -0.75 4.32 3.97 1by6A19 LYS 55 HB2 0.03 0.02 0.11 -0.04 1.87 1.98 1by6A19 LYS 55 HB3 0.02 -0.12 0.18 -0.04 1.79 1.84 1by6A19 LYS 55 HG2 0.01 -0.00 0.15 -0.04 1.46 1.58 1by6A19 LYS 55 HG3 0.01 0.06 0.06 -0.04 1.46 1.55 1by6A19 LYS 55 HD2 0.01 0.04 0.03 -0.04 1.69 1.73 1by6A19 LYS 55 HD3 0.01 -0.06 0.08 -0.04 1.68 1.67 1by6A19 LYS 55 HE2 0.01 -0.09 0.08 -0.04 2.99 2.95 1by6A19 LYS 55 HE3 0.01 0.07 0.05 -0.04 2.99 3.07 1by6A19 SER 56 H 0.01 -0.03 0.12 -0.55 8.46 8.02 1by6A19 SER 56 HA 0.01 0.20 0.50 -0.75 4.49 4.44 1by6A19 SER 56 HB2 -0.00 -0.15 0.00 -0.04 3.95 3.77 1by6A19 SER 56 HB3 0.00 0.07 0.09 -0.04 3.93 4.05 1by6A19 THR 57 H 0.00 -0.05 0.02 -0.55 8.28 7.70 1by6A19 THR 57 HA -0.02 -0.07 0.18 -0.75 4.39 3.72 1by6A19 THR 57 HB -0.04 0.22 0.21 -0.04 4.32 4.68 1by6A19 THR 57 HG23 -0.13 -0.04 -0.08 -0.04 1.22 0.93 1by6A19 ALA 58 H -0.00 -0.07 -0.10 -0.55 8.40 7.69 1by6A19 ALA 58 HA 0.01 -0.15 0.33 -0.75 4.34 3.78 1by6A19 ALA 58 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 1by6A19 ALA 59 H -0.01 -0.08 -0.04 -0.55 8.40 7.72 1by6A19 ALA 59 HA 0.02 0.30 0.81 -0.75 4.34 4.73 1by6A19 ALA 59 HB3 -0.05 0.01 -0.05 -0.04 1.41 1.28 1by6A19 MET 60 H -0.02 -0.21 -0.02 -0.55 8.47 7.66 1by6A19 MET 60 HA -0.13 0.28 0.78 -0.75 4.52 4.70 1by6A19 MET 60 HB2 -0.06 0.06 -0.03 -0.04 2.15 2.08 1by6A19 MET 60 HB3 -0.03 -0.19 0.17 -0.04 2.03 1.94 1by6A19 MET 60 HG2 -0.03 -0.01 -0.02 -0.04 2.63 2.53 1by6A19 MET 60 HG3 -0.02 0.03 -0.22 -0.04 2.56 2.31 1by6A19 MET 60 HE3 -0.03 -0.01 -0.03 -0.04 2.10 1.99 1by6A19 SER 61 H -0.00 -0.01 0.07 -0.55 8.46 7.97 1by6A19 SER 61 HA 0.02 0.06 0.31 -0.75 4.49 4.13 1by6A19 SER 61 HB2 0.02 -0.11 0.11 -0.04 3.95 3.93 1by6A19 SER 61 HB3 0.01 0.06 0.07 -0.04 3.93 4.03 1by6A19 THR 62 H 0.05 -0.07 -0.19 -0.55 8.28 7.52 1by6A19 THR 62 HA 0.06 0.01 0.43 -0.75 4.39 4.13 1by6A19 THR 62 HB 0.06 0.04 0.05 -0.04 4.32 4.44 1by6A19 THR 62 HG23 0.02 0.00 -0.15 -0.04 1.22 1.06 1by6A19 TYR 63 H 0.09 0.13 0.09 -0.55 8.29 8.05 1by6A19 TYR 63 HA -0.00 -0.07 0.33 -0.75 4.56 4.06 1by6A19 TYR 63 HB2 -0.00 0.25 -0.93 -0.04 3.06 2.34 1by6A19 TYR 63 HB3 0.00 -0.04 -0.08 -0.04 2.98 2.82 1by6A19 TYR 63 HD2 -0.00 0.14 -0.02 -0.04 7.15 7.23 1by6A19 TYR 63 HE2 -0.01 -0.02 0.00 -0.04 6.85 6.79 1by6A19 THR 64 H -0.24 0.09 -0.06 -0.55 8.28 7.53 1by6A19 THR 64 HA 0.03 0.15 0.50 -0.75 4.39 4.31 1by6A19 THR 64 HB -0.01 -0.03 0.02 -0.04 4.32 4.26 1by6A19 THR 64 HG23 0.03 0.07 0.13 -0.04 1.22 1.41 1by6A19 GLY 65 H -0.07 0.16 0.08 -0.55 8.43 8.05 1by6A19 GLY 65 HA2 -0.01 0.13 0.62 -0.51 4.01 4.24 1by6A19 GLY 65 HA3 -0.04 0.06 0.44 -0.51 4.01 3.95 1by6A19 ILE 66 H -0.03 0.60 -0.00 -0.55 8.25 8.26 1by6A19 ILE 66 HA -0.10 0.14 0.86 -0.75 4.18 4.33 1by6A19 ILE 66 HB -0.10 0.10 -0.00 -0.04 1.89 1.85 1by6A19 ILE 66 HG12 -0.38 -0.31 -0.70 -0.04 1.49 0.06 1by6A19 ILE 66 HG13 -1.23 0.11 -0.14 -0.04 1.21 -0.09 1by6A19 ILE 66 HG23 -0.10 0.02 0.08 -0.04 0.93 0.88 1by6A19 ILE 66 HD13 -0.52 0.06 -0.09 -0.04 0.88 0.29 1by6A19 PHE 67 H 0.14 0.11 -0.12 -0.55 8.34 7.92 1by6A19 PHE 67 HA -0.01 0.11 0.39 -0.75 4.62 4.36 1by6A19 PHE 67 HB2 -0.02 0.01 0.12 -0.04 3.15 3.22 1by6A19 PHE 67 HB3 -0.02 -0.03 0.04 -0.04 3.06 3.00 1by6A19 PHE 67 HD2 -0.01 -0.01 -0.10 -0.04 7.28 7.12 1by6A19 PHE 67 HE2 -0.00 0.00 -0.01 -0.04 7.38 7.33 1by6A19 PHE 67 HZ -0.00 0.01 0.00 -0.04 7.32 7.29 1by6A19 THR 68 H 0.06 -0.05 -0.47 -0.55 8.28 7.27 1by6A19 THR 68 HA -0.09 0.13 0.57 -0.75 4.39 4.24 1by6A19 THR 68 HB -0.00 0.02 -0.02 -0.04 4.32 4.27 1by6A19 THR 68 HG23 0.06 0.01 -0.03 -0.04 1.22 1.22 1by6A19 ASP 69 H -0.04 -0.01 -0.03 -0.55 8.40 7.78 1by6A19 ASP 69 HA -0.02 0.00 0.31 -0.75 4.63 4.16 1by6A19 ASP 69 HB2 -0.03 0.09 0.07 -0.04 2.71 2.80 1by6A19 ASP 69 HB3 0.00 0.04 0.07 -0.04 2.70 2.78 1by6A19 GLN 70 H -0.02 0.12 0.11 -0.55 8.47 8.14 1by6A19 GLN 70 HA -0.02 0.04 0.38 -0.75 4.36 4.01 1by6A19 GLN 70 HB2 0.01 -0.02 -0.13 -0.04 2.15 1.96 1by6A19 GLN 70 HB3 -0.03 0.25 0.04 -0.04 2.02 2.24 1by6A19 GLN 70 HG2 -0.01 0.01 -0.04 -0.04 2.40 2.32 1by6A19 GLN 70 HG3 -0.03 0.01 -0.23 -0.04 2.39 2.10 1by6A19 GLN 70 HE21 -0.01 0.00 -0.08 -0.04 6.97 6.84 1by6A19 GLN 70 HE22 -0.01 0.03 -0.03 -0.04 7.69 7.64 1by6A19 VAL 71 H -0.11 0.83 0.31 -0.55 8.24 8.72 1by6A19 VAL 71 HA -0.13 -0.04 0.36 -0.75 4.13 3.57 1by6A19 VAL 71 HB -0.34 0.24 0.07 -0.04 2.12 2.06 1by6A19 VAL 71 HG13 -0.48 -0.06 0.03 -0.04 0.97 0.42 1by6A19 VAL 71 HG23 -0.29 -0.02 0.10 -0.04 0.95 0.70 1by6A19 LEU 72 H -0.10 0.58 -0.54 -0.55 8.37 7.76 1by6A19 LEU 72 HA -0.06 0.05 0.57 -0.75 4.35 4.16 1by6A19 LEU 72 HB2 -0.06 0.14 0.06 -0.04 1.64 1.74 1by6A19 LEU 72 HB3 -0.03 -0.04 -0.08 -0.04 1.64 1.45 1by6A19 LEU 72 HG -0.01 -0.04 0.15 -0.04 1.64 1.69 1by6A19 LEU 72 HD13 -0.02 0.00 0.01 -0.04 0.93 0.89 1by6A19 LEU 72 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.82 1by6A19 SER 73 H -0.05 1.08 -0.45 -0.55 8.46 8.50 1by6A19 SER 73 HA -0.01 0.10 0.80 -0.75 4.49 4.61 1by6A19 SER 73 HB2 -0.01 0.00 0.15 -0.04 3.95 4.06 1by6A19 SER 73 HB3 -0.02 -0.12 0.01 -0.04 3.93 3.76 1by6A19 VAL 74 H -0.03 0.14 -0.30 -0.55 8.24 7.50 1by6A19 VAL 74 HA -0.02 0.22 0.84 -0.75 4.13 4.41 1by6A19 VAL 74 HB -0.04 0.12 0.12 -0.04 2.12 2.28 1by6A19 VAL 74 HG13 -0.02 -0.00 -0.09 -0.04 0.97 0.82 1by6A19 VAL 74 HG23 -0.03 0.03 -0.18 -0.04 0.95 0.73 1by6A19 LEU 75 H -0.02 0.10 0.05 -0.55 8.37 7.95 1by6A19 LEU 75 HA -0.01 0.07 0.32 -0.75 4.35 3.98 1by6A19 LEU 75 HB2 -0.01 0.03 0.15 -0.04 1.64 1.76 1by6A19 LEU 75 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.60 1by6A19 LEU 75 HG -0.00 -0.00 0.00 -0.04 1.64 1.60 1by6A19 LEU 75 HD13 -0.00 0.01 -0.10 -0.04 0.93 0.80 1by6A19 LEU 75 HD23 -0.00 0.00 0.04 -0.04 0.89 0.89 1by6A19 LYS 76 H -0.01 0.00 -0.49 -0.55 8.42 7.36 1by6A19 LYS 76 HA -0.00 0.07 0.36 -0.75 4.32 4.00 1by6A19 LYS 76 HB2 -0.01 -0.07 -0.06 -0.04 1.87 1.70 1by6A19 LYS 76 HB3 -0.00 -0.05 -0.06 -0.04 1.79 1.64 1by6A19 LYS 76 HG2 -0.00 0.00 -0.02 -0.04 1.46 1.40 1by6A19 LYS 76 HG3 -0.00 0.00 0.00 -0.04 1.46 1.42 1by6A19 LYS 76 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 1by6A19 LYS 76 HD3 -0.00 0.05 0.01 -0.04 1.68 1.69 1by6A19 LYS 76 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1by6A19 LYS 76 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.96 1by6A19 GLY 77 H -0.01 0.09 -0.34 -0.55 8.43 7.63 1by6A19 GLY 77 HA2 -0.00 0.08 0.34 -0.51 4.01 3.92 1by6A19 GLY 77 HA3 -0.00 0.18 0.86 -0.51 4.01 4.53 1by6A19 GLU 78 H -0.00 0.11 -0.28 -0.55 8.60 7.88 1by6A19 GLU 78 HA -0.00 0.19 0.61 -0.75 4.29 4.34 1by6A19 GLU 78 HB2 -0.00 -0.03 -0.06 -0.04 2.09 1.96 1by6A19 GLU 78 HB3 -0.00 0.00 0.17 -0.04 1.99 2.12 1by6A19 GLU 78 HG2 -0.00 -0.01 -0.73 -0.04 2.34 1.55 1by6A19 GLU 78 HG3 -0.00 -0.05 -0.07 -0.04 2.34 2.17 1by6A19 GLU 79 H -0.00 0.03 -0.11 -0.55 8.60 7.97 1by6A19 GLU 79 HA 0.00 0.27 0.70 -0.75 4.29 4.51 1by6A19 GLU 79 HB2 -0.00 0.08 -0.14 -0.04 2.09 1.99 1by6A19 GLU 79 HB3 -0.00 -0.08 -0.02 -0.04 1.99 1.85 1by6A19 GLU 79 HG2 0.00 0.01 0.00 -0.04 2.34 2.31 1by6A19 GLU 79 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32