============================================================================= 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 -9.217 2.541 0.650 -99.200 -91.000 TYR 20 0.840 1.432 1.726 -7.324 -99.200 -91.000 PHE 24 1.000 11.085 -0.555 -5.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1by6A4 ALA 44 HA 0.00 -0.08 0.19 -0.75 4.34 3.69 1by6A4 ALA 44 HB3 0.00 -0.00 0.03 -0.04 1.41 1.40 1by6A4 VAL 45 H 0.00 0.14 -0.03 -0.55 8.24 7.80 1by6A4 VAL 45 HA 0.00 0.22 0.85 -0.75 4.13 4.45 1by6A4 VAL 45 HB 0.00 0.00 0.17 -0.04 2.12 2.25 1by6A4 VAL 45 HG13 0.00 -0.02 0.04 -0.04 0.97 0.96 1by6A4 VAL 45 HG23 0.00 0.01 -0.24 -0.04 0.95 0.69 1by6A4 ASP 46 H 0.00 0.28 -0.25 -0.55 8.40 7.89 1by6A4 ASP 46 HA 0.00 0.20 0.83 -0.75 4.63 4.91 1by6A4 ASP 46 HB2 0.00 0.02 0.14 -0.04 2.71 2.83 1by6A4 ASP 46 HB3 0.00 -0.03 -0.08 -0.04 2.70 2.55 1by6A4 GLU 47 H 0.01 0.10 -0.42 -0.55 8.60 7.74 1by6A4 GLU 47 HA 0.01 0.05 0.35 -0.75 4.29 3.94 1by6A4 GLU 47 HB2 0.01 0.25 -0.26 -0.04 2.09 2.04 1by6A4 GLU 47 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.92 1by6A4 GLU 47 HG2 0.01 -0.00 -0.00 -0.04 2.34 2.30 1by6A4 GLU 47 HG3 0.02 0.02 -0.05 -0.04 2.34 2.28 1by6A4 LYS 48 H 0.01 0.11 -0.01 -0.55 8.42 7.97 1by6A4 LYS 48 HA 0.01 0.23 0.76 -0.75 4.32 4.56 1by6A4 LYS 48 HB2 0.00 0.04 0.15 -0.04 1.87 2.02 1by6A4 LYS 48 HB3 0.00 -0.11 0.18 -0.04 1.79 1.82 1by6A4 LYS 48 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.43 1by6A4 LYS 48 HG3 0.00 0.08 -0.04 -0.04 1.46 1.46 1by6A4 LYS 48 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 1by6A4 LYS 48 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.66 1by6A4 LYS 48 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1by6A4 LYS 48 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 1by6A4 LEU 49 H 0.01 0.11 0.12 -0.55 8.37 8.06 1by6A4 LEU 49 HA 0.02 0.01 0.33 -0.75 4.35 3.95 1by6A4 LEU 49 HB2 0.04 0.16 -0.58 -0.04 1.64 1.22 1by6A4 LEU 49 HB3 0.07 0.05 0.16 -0.04 1.64 1.88 1by6A4 LEU 49 HG 0.02 -0.08 0.03 -0.04 1.64 1.57 1by6A4 LEU 49 HD13 0.02 0.00 -0.13 -0.04 0.93 0.78 1by6A4 LEU 49 HD23 0.03 0.01 0.02 -0.04 0.89 0.92 1by6A4 ARG 50 H -0.00 -0.15 -0.75 -0.55 8.46 7.01 1by6A4 ARG 50 HA -0.04 -0.06 0.31 -0.75 4.34 3.79 1by6A4 ARG 50 HB2 -0.05 -0.03 -0.12 -0.04 1.90 1.66 1by6A4 ARG 50 HB3 -0.08 0.25 -0.08 -0.04 1.80 1.85 1by6A4 ARG 50 HG2 -0.19 -0.28 -0.19 -0.04 1.67 0.97 1by6A4 ARG 50 HG3 -0.09 0.01 -0.02 -0.04 1.67 1.54 1by6A4 ARG 50 HD2 -0.14 0.01 -0.02 -0.04 3.22 3.03 1by6A4 ARG 50 HD3 -0.08 0.01 -0.03 -0.04 3.22 3.08 1by6A4 ASP 51 H -0.04 0.12 0.02 -0.55 8.40 7.95 1by6A4 ASP 51 HA 0.04 0.23 0.72 -0.75 4.63 4.86 1by6A4 ASP 51 HB2 0.00 0.02 0.12 -0.04 2.71 2.81 1by6A4 ASP 51 HB3 -0.00 -0.01 0.24 -0.04 2.70 2.89 1by6A4 LEU 52 H -0.32 0.37 -0.54 -0.55 8.37 7.33 1by6A4 LEU 52 HA -0.12 0.15 0.55 -0.75 4.35 4.17 1by6A4 LEU 52 HB2 -0.16 -0.02 0.02 -0.04 1.64 1.44 1by6A4 LEU 52 HB3 -0.37 0.07 0.01 -0.04 1.64 1.32 1by6A4 LEU 52 HG -0.12 0.00 0.19 -0.04 1.64 1.67 1by6A4 LEU 52 HD13 -0.09 0.00 0.01 -0.04 0.93 0.81 1by6A4 LEU 52 HD23 -0.22 0.01 -0.12 -0.04 0.89 0.51 1by6A4 TYR 53 H -0.15 0.14 -0.52 -0.55 8.29 7.21 1by6A4 TYR 53 HA -0.02 0.13 0.55 -0.75 4.56 4.47 1by6A4 TYR 53 HB2 -0.01 0.04 0.02 -0.04 3.06 3.06 1by6A4 TYR 53 HB3 -0.02 -0.04 0.19 -0.04 2.98 3.07 1by6A4 TYR 53 HD2 -0.02 -0.00 0.04 -0.04 7.15 7.13 1by6A4 TYR 53 HE2 -0.02 0.07 0.04 -0.04 6.85 6.90 1by6A4 SER 54 H 0.01 0.14 -0.72 -0.55 8.46 7.35 1by6A4 SER 54 HA 0.05 0.06 0.59 -0.75 4.49 4.44 1by6A4 SER 54 HB2 0.01 0.01 0.23 -0.04 3.95 4.16 1by6A4 SER 54 HB3 0.02 0.00 0.08 -0.04 3.93 4.00 1by6A4 LYS 55 H 0.04 0.26 0.03 -0.55 8.42 8.19 1by6A4 LYS 55 HA 0.02 0.05 0.41 -0.75 4.32 4.04 1by6A4 LYS 55 HB2 0.01 0.28 0.15 -0.04 1.87 2.27 1by6A4 LYS 55 HB3 0.01 -0.04 -0.29 -0.04 1.79 1.43 1by6A4 LYS 55 HG2 0.02 -0.04 -0.03 -0.04 1.46 1.37 1by6A4 LYS 55 HG3 0.01 0.01 -0.01 -0.04 1.46 1.42 1by6A4 LYS 55 HD2 0.02 -0.04 -0.20 -0.04 1.69 1.43 1by6A4 LYS 55 HD3 0.02 -0.05 -0.25 -0.04 1.68 1.36 1by6A4 LYS 55 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1by6A4 LYS 55 HE3 -0.00 0.05 -0.06 -0.04 2.99 2.94 1by6A4 SER 56 H 0.03 0.32 0.15 -0.55 8.46 8.41 1by6A4 SER 56 HA 0.03 0.04 0.48 -0.75 4.49 4.28 1by6A4 SER 56 HB2 0.03 0.00 -0.18 -0.04 3.95 3.76 1by6A4 SER 56 HB3 0.03 -0.07 0.16 -0.04 3.93 4.01 1by6A4 THR 57 H -0.14 0.23 0.13 -0.55 8.28 7.94 1by6A4 THR 57 HA -0.31 0.07 0.41 -0.75 4.39 3.82 1by6A4 THR 57 HB -0.04 0.03 0.05 -0.04 4.32 4.31 1by6A4 THR 57 HG23 -0.01 0.00 -0.31 -0.04 1.22 0.86 1by6A4 ALA 58 H -0.00 0.97 0.18 -0.55 8.40 9.01 1by6A4 ALA 58 HA -0.12 0.04 0.33 -0.75 4.34 3.84 1by6A4 ALA 58 HB3 0.01 -0.03 0.08 -0.04 1.41 1.43 1by6A4 ALA 59 H -0.14 -0.18 -1.03 -0.55 8.40 6.50 1by6A4 ALA 59 HA -0.08 -0.03 0.13 -0.75 4.34 3.61 1by6A4 ALA 59 HB3 -0.06 0.03 0.03 -0.04 1.41 1.37 1by6A4 MET 60 H 0.01 -0.13 -0.27 -0.55 8.47 7.54 1by6A4 MET 60 HA 0.03 0.25 0.67 -0.75 4.52 4.70 1by6A4 MET 60 HB2 0.00 0.17 -0.26 -0.04 2.15 2.02 1by6A4 MET 60 HB3 0.01 -0.16 -0.09 -0.04 2.03 1.74 1by6A4 MET 60 HG2 0.01 0.00 -0.08 -0.04 2.63 2.52 1by6A4 MET 60 HG3 0.02 -0.01 -0.23 -0.04 2.56 2.29 1by6A4 MET 60 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 1by6A4 SER 61 H 0.03 0.06 -0.01 -0.55 8.46 8.00 1by6A4 SER 61 HA 0.03 0.07 0.31 -0.75 4.49 4.16 1by6A4 SER 61 HB2 0.05 -0.15 0.09 -0.04 3.95 3.90 1by6A4 SER 61 HB3 0.04 0.09 0.04 -0.04 3.93 4.06 1by6A4 THR 62 H 0.09 0.05 -0.10 -0.55 8.28 7.77 1by6A4 THR 62 HA 0.07 0.22 0.85 -0.75 4.39 4.77 1by6A4 THR 62 HB 0.09 -0.02 0.14 -0.04 4.32 4.49 1by6A4 THR 62 HG23 0.05 -0.00 -0.11 -0.04 1.22 1.11 1by6A4 TYR 63 H 0.12 0.27 -0.15 -0.55 8.29 7.98 1by6A4 TYR 63 HA 0.04 -0.00 0.34 -0.75 4.56 4.18 1by6A4 TYR 63 HB2 0.03 -0.07 -0.79 -0.04 3.06 2.19 1by6A4 TYR 63 HB3 0.03 0.04 -0.08 -0.04 2.98 2.93 1by6A4 TYR 63 HD2 0.04 0.16 0.06 -0.04 7.15 7.36 1by6A4 TYR 63 HE2 0.03 0.02 0.03 -0.04 6.85 6.89 1by6A4 THR 64 H -0.10 0.07 -0.01 -0.55 8.28 7.69 1by6A4 THR 64 HA 0.13 0.18 0.55 -0.75 4.39 4.49 1by6A4 THR 64 HB 0.06 -0.07 0.00 -0.04 4.32 4.27 1by6A4 THR 64 HG23 0.06 0.02 -0.01 -0.04 1.22 1.25 1by6A4 GLY 65 H 0.00 0.09 0.08 -0.55 8.43 8.05 1by6A4 GLY 65 HA2 0.13 0.14 0.61 -0.51 4.01 4.38 1by6A4 GLY 65 HA3 -0.03 0.03 0.41 -0.51 4.01 3.92 1by6A4 ILE 66 H 0.05 0.46 -0.08 -0.55 8.25 8.14 1by6A4 ILE 66 HA -0.27 0.06 0.37 -0.75 4.18 3.59 1by6A4 ILE 66 HB -0.22 0.26 -0.08 -0.04 1.89 1.80 1by6A4 ILE 66 HG12 -0.04 -0.00 0.04 -0.04 1.49 1.44 1by6A4 ILE 66 HG13 -0.11 0.02 0.05 -0.04 1.21 1.12 1by6A4 ILE 66 HG23 -0.35 -0.05 -0.29 -0.04 0.93 0.20 1by6A4 ILE 66 HD13 -0.17 -0.01 0.00 -0.04 0.88 0.66 1by6A4 PHE 67 H -1.00 0.21 0.14 -0.55 8.34 7.13 1by6A4 PHE 67 HA 0.02 0.16 0.81 -0.75 4.62 4.85 1by6A4 PHE 67 HB2 0.02 0.00 -0.03 -0.04 3.15 3.09 1by6A4 PHE 67 HB3 0.03 0.10 -0.13 -0.04 3.06 3.01 1by6A4 PHE 67 HD2 -0.00 0.06 -0.12 -0.04 7.28 7.18 1by6A4 PHE 67 HE2 -0.01 0.04 0.06 -0.04 7.38 7.43 1by6A4 PHE 67 HZ -0.01 0.00 0.02 -0.04 7.32 7.29 1by6A4 THR 68 H 0.13 0.28 0.20 -0.55 8.28 8.34 1by6A4 THR 68 HA 0.10 0.12 0.66 -0.75 4.39 4.51 1by6A4 THR 68 HB 0.01 -0.03 0.06 -0.04 4.32 4.32 1by6A4 THR 68 HG23 -0.08 0.02 -0.36 -0.04 1.22 0.76 1by6A4 ASP 69 H 0.05 0.13 0.08 -0.55 8.40 8.11 1by6A4 ASP 69 HA 0.03 0.06 0.31 -0.75 4.63 4.28 1by6A4 ASP 69 HB2 0.02 0.01 -0.08 -0.04 2.71 2.63 1by6A4 ASP 69 HB3 0.04 0.24 -0.29 -0.04 2.70 2.65 1by6A4 GLN 70 H 0.02 0.15 0.06 -0.55 8.47 8.17 1by6A4 GLN 70 HA 0.02 0.09 0.31 -0.75 4.36 4.02 1by6A4 GLN 70 HB2 0.03 0.10 -0.33 -0.04 2.15 1.90 1by6A4 GLN 70 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 1by6A4 GLN 70 HG2 0.02 -0.03 0.04 -0.04 2.40 2.39 1by6A4 GLN 70 HG3 0.02 0.04 0.01 -0.04 2.39 2.42 1by6A4 GLN 70 HE21 0.01 0.00 0.02 -0.04 6.97 6.96 1by6A4 GLN 70 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 1by6A4 VAL 71 H 0.04 0.20 0.26 -0.55 8.24 8.19 1by6A4 VAL 71 HA -0.00 0.00 0.33 -0.75 4.13 3.70 1by6A4 VAL 71 HB 0.09 0.10 0.06 -0.04 2.12 2.32 1by6A4 VAL 71 HG13 -0.06 -0.00 -0.09 -0.04 0.97 0.79 1by6A4 VAL 71 HG23 0.03 0.01 0.10 -0.04 0.95 1.05 1by6A4 LEU 72 H 0.06 0.37 -1.21 -0.55 8.37 7.05 1by6A4 LEU 72 HA 0.04 0.15 0.59 -0.75 4.35 4.38 1by6A4 LEU 72 HB2 0.16 -0.02 -0.21 -0.04 1.64 1.53 1by6A4 LEU 72 HB3 0.08 -0.08 -0.05 -0.04 1.64 1.55 1by6A4 LEU 72 HG 0.24 0.05 -0.04 -0.04 1.64 1.85 1by6A4 LEU 72 HD13 0.12 0.00 0.05 -0.04 0.93 1.06 1by6A4 LEU 72 HD23 0.07 0.00 0.09 -0.04 0.89 1.01 1by6A4 SER 73 H 0.01 0.75 -0.43 -0.55 8.46 8.25 1by6A4 SER 73 HA 0.01 0.11 0.58 -0.75 4.49 4.43 1by6A4 SER 73 HB2 0.02 -0.02 0.01 -0.04 3.95 3.91 1by6A4 SER 73 HB3 0.01 -0.00 0.15 -0.04 3.93 4.05 1by6A4 VAL 74 H -0.00 0.20 -0.02 -0.55 8.24 7.87 1by6A4 VAL 74 HA -0.00 0.22 0.85 -0.75 4.13 4.44 1by6A4 VAL 74 HB -0.01 0.09 0.00 -0.04 2.12 2.15 1by6A4 VAL 74 HG13 -0.01 -0.01 0.09 -0.04 0.97 1.00 1by6A4 VAL 74 HG23 -0.00 0.04 -0.29 -0.04 0.95 0.65 1by6A4 LEU 75 H -0.00 0.11 -0.08 -0.55 8.37 7.85 1by6A4 LEU 75 HA -0.01 0.16 0.69 -0.75 4.35 4.43 1by6A4 LEU 75 HB2 -0.01 -0.03 0.06 -0.04 1.64 1.61 1by6A4 LEU 75 HB3 -0.00 0.06 0.09 -0.04 1.64 1.74 1by6A4 LEU 75 HG -0.01 0.02 0.05 -0.04 1.64 1.65 1by6A4 LEU 75 HD13 -0.01 0.00 0.12 -0.04 0.93 1.00 1by6A4 LEU 75 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 1by6A4 LYS 76 H -0.00 0.09 -0.67 -0.55 8.42 7.28 1by6A4 LYS 76 HA -0.00 0.37 0.67 -0.75 4.32 4.61 1by6A4 LYS 76 HB2 0.00 -0.03 -0.13 -0.04 1.87 1.66 1by6A4 LYS 76 HB3 0.00 0.03 0.10 -0.04 1.79 1.88 1by6A4 LYS 76 HG2 0.00 0.28 -0.10 -0.04 1.46 1.60 1by6A4 LYS 76 HG3 0.00 -0.15 -0.45 -0.04 1.46 0.83 1by6A4 LYS 76 HD2 0.00 -0.03 -0.07 -0.04 1.69 1.56 1by6A4 LYS 76 HD3 0.00 0.01 -0.01 -0.04 1.68 1.63 1by6A4 LYS 76 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 1by6A4 LYS 76 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1by6A4 GLY 77 H -0.00 0.09 -0.05 -0.55 8.43 7.91 1by6A4 GLY 77 HA2 -0.00 0.21 0.75 -0.51 4.01 4.46 1by6A4 GLY 77 HA3 -0.00 0.03 0.31 -0.51 4.01 3.84 1by6A4 GLU 78 H -0.00 0.00 0.05 -0.55 8.60 8.10 1by6A4 GLU 78 HA -0.00 0.23 0.69 -0.75 4.29 4.45 1by6A4 GLU 78 HB2 -0.00 0.07 -0.12 -0.04 2.09 1.99 1by6A4 GLU 78 HB3 -0.00 -0.03 -0.03 -0.04 1.99 1.88 1by6A4 GLU 78 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.32 1by6A4 GLU 78 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.33 1by6A4 GLU 79 H -0.00 -0.00 -0.19 -0.55 8.60 7.86 1by6A4 GLU 79 HA -0.00 0.28 0.68 -0.75 4.29 4.49 1by6A4 GLU 79 HB2 -0.01 0.07 -0.10 -0.04 2.09 2.01 1by6A4 GLU 79 HB3 -0.01 -0.12 -0.05 -0.04 1.99 1.77 1by6A4 GLU 79 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 1by6A4 GLU 79 HG3 -0.01 0.10 0.04 -0.04 2.34 2.43