============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 14 1.000 12.631 0.243 31.182 -99.200 -91.000 HIS 42 0.900 10.231 11.460 37.760 -99.200 -91.000 HIS 44 0.900 13.466 18.625 31.454 -99.200 -91.000 TYR 49 0.840 3.439 7.882 29.802 -99.200 -91.000 PHE 56 1.000 3.188 8.580 18.130 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k79A1 GLY 1 HA2 -0.06 0.06 0.19 -0.51 4.01 3.69 3k79A1 GLY 1 HA3 -0.05 -0.04 0.21 -0.51 4.01 3.62 3k79A1 THR 2 H -0.05 0.16 0.13 -0.55 8.28 7.97 3k79A1 THR 2 HA -0.12 0.13 0.34 -0.75 4.39 3.99 3k79A1 THR 2 HB -0.04 0.05 0.11 -0.04 4.32 4.40 3k79A1 THR 2 HG23 -0.03 0.03 0.07 -0.04 1.22 1.25 3k79A1 LYS 3 H -0.05 0.08 -0.22 -0.55 8.42 7.67 3k79A1 LYS 3 HA -0.04 0.13 0.52 -0.75 4.32 4.17 3k79A1 LYS 3 HB2 -0.03 0.00 0.07 -0.04 1.87 1.88 3k79A1 LYS 3 HB3 -0.03 0.01 0.04 -0.04 1.79 1.77 3k79A1 LYS 3 HG2 -0.02 0.00 -0.06 -0.04 1.46 1.34 3k79A1 LYS 3 HG3 -0.02 0.02 0.05 -0.04 1.46 1.47 3k79A1 LYS 3 HD2 -0.02 0.01 0.00 -0.04 1.69 1.64 3k79A1 LYS 3 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.61 3k79A1 LYS 3 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 3k79A1 LYS 3 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3k79A1 GLN 4 H -0.07 0.12 -0.10 -0.55 8.47 7.88 3k79A1 GLN 4 HA -0.05 0.03 0.54 -0.75 4.36 4.13 3k79A1 GLN 4 HB2 -0.09 0.25 0.11 -0.04 2.15 2.37 3k79A1 GLN 4 HB3 -0.07 0.00 -0.03 -0.04 2.02 1.88 3k79A1 GLN 4 HG2 -0.03 -0.01 0.04 -0.04 2.40 2.36 3k79A1 GLN 4 HG3 -0.04 -0.09 0.04 -0.04 2.39 2.25 3k79A1 GLN 4 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 3k79A1 GLN 4 HE22 -0.02 -0.03 0.01 -0.04 7.69 7.61 3k79A1 GLU 5 H -0.20 0.56 -0.17 -0.55 8.60 8.25 3k79A1 GLU 5 HA -0.44 0.03 0.51 -0.75 4.29 3.63 3k79A1 GLU 5 HB2 -0.29 0.06 0.17 -0.04 2.09 2.00 3k79A1 GLU 5 HB3 -0.61 -0.01 -0.01 -0.04 1.99 1.33 3k79A1 GLU 5 HG2 -1.83 -0.04 0.01 -0.04 2.34 0.43 3k79A1 GLU 5 HG3 -0.49 0.16 0.02 -0.04 2.34 1.99 3k79A1 LYS 6 H -0.08 0.66 -0.01 -0.55 8.42 8.43 3k79A1 LYS 6 HA 0.02 0.01 0.49 -0.75 4.32 4.10 3k79A1 LYS 6 HB2 -0.01 0.09 0.19 -0.04 1.87 2.09 3k79A1 LYS 6 HB3 -0.02 0.07 0.16 -0.04 1.79 1.96 3k79A1 LYS 6 HG2 0.02 -0.06 -0.03 -0.04 1.46 1.35 3k79A1 LYS 6 HG3 0.02 0.00 0.07 -0.04 1.46 1.52 3k79A1 LYS 6 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 3k79A1 LYS 6 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 3k79A1 LYS 6 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 3k79A1 LYS 6 HE3 -0.00 0.03 0.01 -0.04 2.99 2.98 3k79A1 THR 7 H -0.03 0.46 -0.31 -0.55 8.28 7.85 3k79A1 THR 7 HA 0.01 0.00 0.50 -0.75 4.39 4.14 3k79A1 THR 7 HB -0.02 0.16 0.23 -0.04 4.32 4.66 3k79A1 THR 7 HG23 0.00 -0.02 -0.07 -0.04 1.22 1.09 3k79A1 ALA 8 H 0.01 0.46 -0.21 -0.55 8.40 8.12 3k79A1 ALA 8 HA 0.07 -0.00 0.30 -0.75 4.34 3.95 3k79A1 ALA 8 HB3 0.09 0.04 0.11 -0.04 1.41 1.60 3k79A1 LEU 9 H 0.10 0.49 -0.14 -0.55 8.37 8.26 3k79A1 LEU 9 HA 0.16 0.03 0.58 -0.75 4.35 4.37 3k79A1 LEU 9 HB2 0.15 0.06 -0.01 -0.04 1.64 1.81 3k79A1 LEU 9 HB3 0.11 0.07 0.08 -0.04 1.64 1.85 3k79A1 LEU 9 HG 0.20 -0.03 -0.21 -0.04 1.64 1.56 3k79A1 LEU 9 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.77 3k79A1 LEU 9 HD23 0.07 0.01 -0.10 -0.04 0.89 0.82 3k79A1 ASN 10 H 0.08 0.61 -0.10 -0.55 8.53 8.58 3k79A1 ASN 10 HA 0.10 0.01 0.52 -0.75 4.76 4.64 3k79A1 ASN 10 HB2 0.04 0.14 0.21 -0.04 2.88 3.22 3k79A1 ASN 10 HB3 0.02 -0.07 0.02 -0.04 2.79 2.72 3k79A1 ASN 10 HD21 0.02 -0.06 -0.02 -0.04 7.03 6.92 3k79A1 ASN 10 HD22 0.01 -0.05 -0.01 -0.04 7.74 7.64 3k79A1 MET 11 H 0.09 0.58 -0.15 -0.55 8.47 8.44 3k79A1 MET 11 HA 0.17 0.01 0.51 -0.75 4.52 4.45 3k79A1 MET 11 HB2 0.07 0.05 0.12 -0.04 2.15 2.35 3k79A1 MET 11 HB3 0.09 0.11 0.11 -0.04 2.03 2.30 3k79A1 MET 11 HG2 0.11 0.00 -0.14 -0.04 2.63 2.56 3k79A1 MET 11 HG3 0.17 -0.06 0.07 -0.04 2.56 2.69 3k79A1 MET 11 HE3 0.08 -0.01 -0.01 -0.04 2.10 2.12 3k79A1 ALA 12 H 0.14 0.46 -0.25 -0.55 8.40 8.21 3k79A1 ALA 12 HA 0.11 0.03 0.64 -0.75 4.34 4.36 3k79A1 ALA 12 HB3 0.20 0.04 0.11 -0.04 1.41 1.72 3k79A1 ARG 13 H 0.17 0.61 -0.11 -0.55 8.46 8.58 3k79A1 ARG 13 HA -0.43 0.02 0.47 -0.75 4.34 3.64 3k79A1 ARG 13 HB2 0.08 0.12 0.18 -0.04 1.90 2.25 3k79A1 ARG 13 HB3 0.03 0.07 0.17 -0.04 1.80 2.03 3k79A1 ARG 13 HG2 -0.18 -0.05 -0.02 -0.04 1.67 1.37 3k79A1 ARG 13 HG3 -0.72 -0.01 0.05 -0.04 1.67 0.95 3k79A1 ARG 13 HD2 0.01 -0.00 0.00 -0.04 3.22 3.19 3k79A1 ARG 13 HD3 -0.05 -0.02 -0.00 -0.04 3.22 3.11 3k79A1 PHE 14 H 0.20 0.73 -0.05 -0.55 8.34 8.66 3k79A1 PHE 14 HA -0.03 -0.01 0.37 -0.75 4.62 4.20 3k79A1 PHE 14 HB2 0.00 0.06 0.14 -0.04 3.15 3.31 3k79A1 PHE 14 HB3 0.01 0.10 0.19 -0.04 3.06 3.32 3k79A1 PHE 14 HD2 0.00 0.02 0.02 -0.04 7.28 7.28 3k79A1 PHE 14 HE2 0.00 -0.00 -0.01 -0.04 7.38 7.33 3k79A1 PHE 14 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 3k79A1 ILE 15 H 0.07 0.54 -0.30 -0.55 8.25 8.01 3k79A1 ILE 15 HA -0.27 -0.02 0.33 -0.75 4.18 3.46 3k79A1 ILE 15 HB 0.02 0.15 0.22 -0.04 1.89 2.23 3k79A1 ILE 15 HG12 -0.00 -0.09 0.04 -0.04 1.49 1.41 3k79A1 ILE 15 HG13 0.11 0.20 0.12 -0.04 1.21 1.60 3k79A1 ILE 15 HG23 -0.02 -0.03 -0.11 -0.04 0.93 0.73 3k79A1 ILE 15 HD13 0.05 -0.02 -0.01 -0.04 0.88 0.86 3k79A1 ARG 16 H -0.06 0.56 -0.24 -0.55 8.46 8.18 3k79A1 ARG 16 HA -0.06 -0.04 0.44 -0.75 4.34 3.92 3k79A1 ARG 16 HB2 -0.09 0.14 0.05 -0.04 1.90 1.96 3k79A1 ARG 16 HB3 -0.16 0.12 0.08 -0.04 1.80 1.79 3k79A1 ARG 16 HG2 -0.12 -0.06 -0.07 -0.04 1.67 1.37 3k79A1 ARG 16 HG3 -0.24 -0.04 -0.11 -0.04 1.67 1.23 3k79A1 ARG 16 HD2 -0.14 -0.03 -0.00 -0.04 3.22 3.00 3k79A1 ARG 16 HD3 -0.09 0.00 0.00 -0.04 3.22 3.10 3k79A1 SER 17 H -0.09 0.48 -0.22 -0.55 8.46 8.08 3k79A1 SER 17 HA 0.00 0.07 0.68 -0.75 4.49 4.49 3k79A1 SER 17 HB2 -0.02 -0.06 0.10 -0.04 3.95 3.93 3k79A1 SER 17 HB3 -0.03 0.03 0.09 -0.04 3.93 3.97 3k79A1 GLN 18 H -0.27 0.61 -0.01 -0.55 8.47 8.26 3k79A1 GLN 18 HA -0.17 -0.00 0.43 -0.75 4.36 3.87 3k79A1 GLN 18 HB2 -0.34 0.16 0.20 -0.04 2.15 2.12 3k79A1 GLN 18 HB3 -0.22 -0.06 -0.04 -0.04 2.02 1.66 3k79A1 GLN 18 HG2 -0.86 0.04 0.07 -0.04 2.40 1.62 3k79A1 GLN 18 HG3 -1.06 -0.02 -0.02 -0.04 2.39 1.26 3k79A1 GLN 18 HE21 -0.06 -0.01 -0.00 -0.04 6.97 6.86 3k79A1 GLN 18 HE22 -0.16 0.01 -0.01 -0.04 7.69 7.49 3k79A1 THR 19 H -0.05 0.53 -0.21 -0.55 8.28 8.00 3k79A1 THR 19 HA -0.01 0.02 0.58 -0.75 4.39 4.22 3k79A1 THR 19 HB 0.09 -0.05 -0.02 -0.04 4.32 4.30 3k79A1 THR 19 HG23 -0.00 0.04 -0.01 -0.04 1.22 1.20 3k79A1 LEU 20 H 0.09 0.42 -0.20 -0.55 8.37 8.14 3k79A1 LEU 20 HA -0.36 0.02 0.62 -0.75 4.35 3.88 3k79A1 LEU 20 HB2 -0.06 0.08 0.18 -0.04 1.64 1.80 3k79A1 LEU 20 HB3 -0.03 0.15 0.21 -0.04 1.64 1.93 3k79A1 LEU 20 HG -0.11 -0.04 -0.23 -0.04 1.64 1.22 3k79A1 LEU 20 HD13 -0.34 -0.01 0.04 -0.04 0.93 0.58 3k79A1 LEU 20 HD23 -0.02 0.00 0.01 -0.04 0.89 0.84 3k79A1 THR 21 H -0.05 0.61 -0.03 -0.55 8.28 8.25 3k79A1 THR 21 HA -0.05 -0.01 0.48 -0.75 4.39 4.07 3k79A1 THR 21 HB -0.05 0.14 0.16 -0.04 4.32 4.53 3k79A1 THR 21 HG23 -0.03 -0.02 -0.11 -0.04 1.22 1.02 3k79A1 LEU 22 H -0.05 0.47 -0.26 -0.55 8.37 7.98 3k79A1 LEU 22 HA -0.03 0.02 0.52 -0.75 4.35 4.10 3k79A1 LEU 22 HB2 -0.03 0.06 0.13 -0.04 1.64 1.76 3k79A1 LEU 22 HB3 -0.02 0.09 0.19 -0.04 1.64 1.85 3k79A1 LEU 22 HG -0.01 -0.03 -0.09 -0.04 1.64 1.46 3k79A1 LEU 22 HD13 -0.02 -0.02 0.06 -0.04 0.93 0.91 3k79A1 LEU 22 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.84 3k79A1 LEU 23 H -0.06 0.57 -0.19 -0.55 8.37 8.14 3k79A1 LEU 23 HA -0.03 -0.05 0.37 -0.75 4.35 3.88 3k79A1 LEU 23 HB2 -0.08 0.08 0.10 -0.04 1.64 1.69 3k79A1 LEU 23 HB3 -0.13 0.30 0.23 -0.04 1.64 1.99 3k79A1 LEU 23 HG -0.08 -0.01 -0.23 -0.04 1.64 1.27 3k79A1 LEU 23 HD13 -0.03 -0.05 0.02 -0.04 0.93 0.83 3k79A1 LEU 23 HD23 -0.16 -0.01 0.01 -0.04 0.89 0.69 3k79A1 GLU 24 H -0.06 0.48 -0.25 -0.55 8.60 8.22 3k79A1 GLU 24 HA -0.04 0.01 0.44 -0.75 4.29 3.94 3k79A1 GLU 24 HB2 -0.04 0.14 0.18 -0.04 2.09 2.33 3k79A1 GLU 24 HB3 -0.03 -0.04 0.00 -0.04 1.99 1.88 3k79A1 GLU 24 HG2 -0.05 -0.04 0.03 -0.04 2.34 2.23 3k79A1 GLU 24 HG3 -0.08 0.15 0.05 -0.04 2.34 2.42 3k79A1 LYS 25 H -0.03 0.57 -0.04 -0.55 8.42 8.37 3k79A1 LYS 25 HA -0.02 0.02 0.51 -0.75 4.32 4.09 3k79A1 LYS 25 HB2 -0.02 0.11 0.18 -0.04 1.87 2.10 3k79A1 LYS 25 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.71 3k79A1 LYS 25 HG2 -0.01 -0.04 0.06 -0.04 1.46 1.42 3k79A1 LYS 25 HG3 -0.02 0.20 0.11 -0.04 1.46 1.70 3k79A1 LYS 25 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 3k79A1 LYS 25 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 3k79A1 LYS 25 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.91 3k79A1 LYS 25 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3k79A1 LEU 26 H -0.02 0.55 -0.20 -0.55 8.37 8.16 3k79A1 LEU 26 HA -0.01 0.06 0.57 -0.75 4.35 4.22 3k79A1 LEU 26 HB2 -0.02 0.16 0.12 -0.04 1.64 1.87 3k79A1 LEU 26 HB3 -0.01 -0.10 -0.01 -0.04 1.64 1.48 3k79A1 LEU 26 HG -0.01 0.05 -0.01 -0.04 1.64 1.63 3k79A1 LEU 26 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.69 3k79A1 LEU 26 HD23 -0.01 -0.03 -0.00 -0.04 0.89 0.81 3k79A1 ASN 27 H -0.02 0.60 -0.04 -0.55 8.53 8.52 3k79A1 ASN 27 HA -0.01 -0.03 0.63 -0.75 4.76 4.60 3k79A1 ASN 27 HB2 -0.02 0.12 0.18 -0.04 2.88 3.11 3k79A1 ASN 27 HB3 -0.02 -0.03 0.00 -0.04 2.79 2.70 3k79A1 ASN 27 HD21 -0.03 -0.05 -0.03 -0.04 7.03 6.88 3k79A1 ASN 27 HD22 -0.03 -0.00 -0.05 -0.04 7.74 7.61 3k79A1 GLU 28 H -0.02 0.45 -0.19 -0.55 8.60 8.30 3k79A1 GLU 28 HA -0.01 0.04 0.52 -0.75 4.29 4.08 3k79A1 GLU 28 HB2 -0.01 0.05 0.18 -0.04 2.09 2.27 3k79A1 GLU 28 HB3 -0.01 -0.05 0.09 -0.04 1.99 1.98 3k79A1 GLU 28 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.26 3k79A1 GLU 28 HG3 -0.02 0.24 0.11 -0.04 2.34 2.63 3k79A1 LEU 29 H -0.01 0.29 -0.42 -0.55 8.37 7.69 3k79A1 LEU 29 HA -0.01 0.06 0.43 -0.75 4.35 4.08 3k79A1 LEU 29 HB2 -0.01 0.04 0.13 -0.04 1.64 1.76 3k79A1 LEU 29 HB3 -0.01 -0.07 0.09 -0.04 1.64 1.60 3k79A1 LEU 29 HG -0.01 0.16 0.07 -0.04 1.64 1.82 3k79A1 LEU 29 HD13 -0.01 -0.04 -0.02 -0.04 0.93 0.83 3k79A1 LEU 29 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.84 3k79A1 ASP 30 H -0.01 0.33 -0.64 -0.55 8.40 7.54 3k79A1 ASP 30 HA -0.01 0.02 0.27 -0.75 4.63 4.16 3k79A1 ASP 30 HB2 -0.01 0.06 -0.11 -0.04 2.71 2.62 3k79A1 ASP 30 HB3 -0.00 0.11 0.24 -0.04 2.70 3.01 3k79A1 ALA 31 H -0.01 0.53 -0.07 -0.55 8.40 8.30 3k79A1 ALA 31 HA -0.00 0.16 0.77 -0.75 4.34 4.51 3k79A1 ALA 31 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46 3k79A1 ASP 32 H -0.00 0.27 0.12 -0.55 8.40 8.24 3k79A1 ASP 32 HA -0.00 0.10 -0.04 -0.75 4.63 3.93 3k79A1 ASP 32 HB2 -0.00 0.03 0.01 -0.04 2.71 2.71 3k79A1 ASP 32 HB3 -0.00 0.11 0.02 -0.04 2.70 2.78 3k79A1 GLU 33 H -0.00 0.14 0.06 -0.55 8.60 8.25 3k79A1 GLU 33 HA 0.00 0.10 0.46 -0.75 4.29 4.10 3k79A1 GLU 33 HB2 0.00 0.04 0.13 -0.04 2.09 2.21 3k79A1 GLU 33 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 3k79A1 GLU 33 HG2 0.00 -0.01 -0.14 -0.04 2.34 2.15 3k79A1 GLU 33 HG3 0.00 0.01 0.07 -0.04 2.34 2.39 3k79A1 GLN 34 H -0.00 0.17 -0.35 -0.55 8.47 7.74 3k79A1 GLN 34 HA 0.00 0.07 0.35 -0.75 4.36 4.03 3k79A1 GLN 34 HB2 -0.00 0.11 0.09 -0.04 2.15 2.30 3k79A1 GLN 34 HB3 -0.00 0.03 0.02 -0.04 2.02 2.03 3k79A1 GLN 34 HG2 -0.00 0.06 0.01 -0.04 2.40 2.42 3k79A1 GLN 34 HG3 -0.00 0.01 -0.01 -0.04 2.39 2.35 3k79A1 GLN 34 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.90 3k79A1 GLN 34 HE22 -0.00 0.05 -0.04 -0.04 7.69 7.66 3k79A1 ALA 35 H -0.00 0.52 -0.10 -0.55 8.40 8.27 3k79A1 ALA 35 HA -0.01 0.01 0.40 -0.75 4.34 4.00 3k79A1 ALA 35 HB3 -0.01 0.05 -0.03 -0.04 1.41 1.38 3k79A1 ASP 36 H 0.00 0.39 -0.30 -0.55 8.40 7.94 3k79A1 ASP 36 HA 0.01 0.04 0.40 -0.75 4.63 4.33 3k79A1 ASP 36 HB2 0.01 0.10 0.19 -0.04 2.71 2.96 3k79A1 ASP 36 HB3 0.01 -0.03 -0.02 -0.04 2.70 2.62 3k79A1 ILE 37 H 0.01 0.50 -0.03 -0.55 8.25 8.17 3k79A1 ILE 37 HA 0.02 0.02 0.64 -0.75 4.18 4.12 3k79A1 ILE 37 HB 0.01 0.12 0.19 -0.04 1.89 2.16 3k79A1 ILE 37 HG12 0.01 -0.04 0.06 -0.04 1.49 1.48 3k79A1 ILE 37 HG13 0.01 0.21 0.15 -0.04 1.21 1.53 3k79A1 ILE 37 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 3k79A1 ILE 37 HD13 0.00 -0.02 -0.01 -0.04 0.88 0.81 3k79A1 ALA 38 H 0.01 0.75 -0.01 -0.55 8.40 8.60 3k79A1 ALA 38 HA 0.03 -0.02 0.51 -0.75 4.34 4.10 3k79A1 ALA 38 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 3k79A1 GLU 39 H 0.02 0.45 -0.34 -0.55 8.60 8.18 3k79A1 GLU 39 HA 0.03 0.02 0.48 -0.75 4.29 4.06 3k79A1 GLU 39 HB2 0.00 0.09 0.14 -0.04 2.09 2.28 3k79A1 GLU 39 HB3 0.02 0.11 0.14 -0.04 1.99 2.22 3k79A1 GLU 39 HG2 0.03 -0.04 -0.11 -0.04 2.34 2.18 3k79A1 GLU 39 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 3k79A1 SER 40 H 0.05 0.45 -0.08 -0.55 8.46 8.33 3k79A1 SER 40 HA 0.07 0.02 0.62 -0.75 4.49 4.45 3k79A1 SER 40 HB2 0.08 -0.01 0.15 -0.04 3.95 4.13 3k79A1 SER 40 HB3 0.07 0.15 0.27 -0.04 3.93 4.38 3k79A1 LEU 41 H 0.08 0.64 -0.08 -0.55 8.37 8.46 3k79A1 LEU 41 HA 0.11 -0.01 0.45 -0.75 4.35 4.14 3k79A1 LEU 41 HB2 0.04 0.03 0.13 -0.04 1.64 1.80 3k79A1 LEU 41 HB3 0.06 0.18 0.23 -0.04 1.64 2.07 3k79A1 LEU 41 HG 0.04 -0.02 -0.13 -0.04 1.64 1.50 3k79A1 LEU 41 HD13 0.02 -0.02 0.05 -0.04 0.93 0.94 3k79A1 LEU 41 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 3k79A1 HIS 42 H 0.16 0.61 -0.19 -0.55 8.41 8.44 3k79A1 HIS 42 HA -0.00 -0.01 0.35 -0.75 4.63 4.22 3k79A1 HIS 42 HB2 -0.01 0.08 -0.02 -0.04 3.26 3.27 3k79A1 HIS 42 HB3 -0.01 0.15 0.14 -0.04 3.20 3.44 3k79A1 HIS 42 HD2 -0.04 0.00 0.05 -0.04 6.97 6.94 3k79A1 HIS 42 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.66 3k79A1 ASP 43 H 0.06 0.40 -0.26 -0.55 8.40 8.05 3k79A1 ASP 43 HA -0.12 0.03 0.49 -0.75 4.63 4.27 3k79A1 ASP 43 HB2 -0.10 0.14 0.22 -0.04 2.71 2.92 3k79A1 ASP 43 HB3 -0.16 -0.05 0.05 -0.04 2.70 2.49 3k79A1 HIS 44 H 0.02 0.56 -0.09 -0.55 8.41 8.35 3k79A1 HIS 44 HA -0.02 -0.00 0.62 -0.75 4.63 4.47 3k79A1 HIS 44 HB2 -0.01 0.14 0.19 -0.04 3.26 3.54 3k79A1 HIS 44 HB3 -0.01 -0.06 0.05 -0.04 3.20 3.15 3k79A1 HIS 44 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.92 3k79A1 HIS 44 HE1 0.00 -0.03 -0.00 -0.04 7.75 7.68 3k79A1 ALA 45 H 0.01 0.69 0.02 -0.55 8.40 8.57 3k79A1 ALA 45 HA 0.02 -0.01 0.50 -0.75 4.34 4.09 3k79A1 ALA 45 HB3 -0.05 0.02 0.06 -0.04 1.41 1.39 3k79A1 ASP 46 H -0.18 0.57 -0.26 -0.55 8.40 7.98 3k79A1 ASP 46 HA -0.03 -0.01 0.50 -0.75 4.63 4.34 3k79A1 ASP 46 HB2 -0.31 0.08 0.15 -0.04 2.71 2.58 3k79A1 ASP 46 HB3 -0.13 0.14 0.15 -0.04 2.70 2.81 3k79A1 GLU 47 H -0.06 0.54 -0.02 -0.55 8.60 8.51 3k79A1 GLU 47 HA -0.02 0.01 0.56 -0.75 4.29 4.08 3k79A1 GLU 47 HB2 -0.08 0.04 0.17 -0.04 2.09 2.19 3k79A1 GLU 47 HB3 -0.00 0.10 0.25 -0.04 1.99 2.30 3k79A1 GLU 47 HG2 0.01 -0.02 -0.19 -0.04 2.34 2.10 3k79A1 GLU 47 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.30 3k79A1 LEU 48 H 0.03 0.65 -0.08 -0.55 8.37 8.42 3k79A1 LEU 48 HA 0.01 -0.02 0.40 -0.75 4.35 3.99 3k79A1 LEU 48 HB2 0.04 0.02 0.14 -0.04 1.64 1.79 3k79A1 LEU 48 HB3 0.05 0.16 0.19 -0.04 1.64 2.00 3k79A1 LEU 48 HG 0.06 -0.02 -0.11 -0.04 1.64 1.52 3k79A1 LEU 48 HD13 0.02 -0.02 0.04 -0.04 0.93 0.94 3k79A1 LEU 48 HD23 0.05 -0.00 0.01 -0.04 0.89 0.91 3k79A1 TYR 49 H 0.13 0.55 -0.13 -0.55 8.29 8.29 3k79A1 TYR 49 HA 0.01 -0.03 0.37 -0.75 4.56 4.15 3k79A1 TYR 49 HB2 0.00 0.05 -0.07 -0.04 3.06 3.00 3k79A1 TYR 49 HB3 -0.03 0.10 0.13 -0.04 2.98 3.14 3k79A1 TYR 49 HD2 0.01 0.03 -0.07 -0.04 7.15 7.07 3k79A1 TYR 49 HE2 0.02 0.01 -0.02 -0.04 6.85 6.81 3k79A1 ARG 50 H 0.02 0.55 -0.19 -0.55 8.46 8.29 3k79A1 ARG 50 HA -0.27 0.02 0.53 -0.75 4.34 3.87 3k79A1 ARG 50 HB2 -0.03 0.16 0.20 -0.04 1.90 2.19 3k79A1 ARG 50 HB3 -0.06 -0.05 0.01 -0.04 1.80 1.66 3k79A1 ARG 50 HG2 -0.00 -0.05 0.05 -0.04 1.67 1.63 3k79A1 ARG 50 HG3 0.08 0.12 0.08 -0.04 1.67 1.90 3k79A1 ARG 50 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 3k79A1 ARG 50 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 3k79A1 SER 51 H -0.07 0.49 -0.16 -0.55 8.46 8.18 3k79A1 SER 51 HA -0.10 0.05 0.48 -0.75 4.49 4.16 3k79A1 SER 51 HB2 -0.06 -0.01 0.09 -0.04 3.95 3.93 3k79A1 SER 51 HB3 -0.05 0.12 0.18 -0.04 3.93 4.14 3k79A1 VAL 52 H -0.10 0.69 0.02 -0.55 8.24 8.30 3k79A1 VAL 52 HA -0.26 0.02 0.52 -0.75 4.13 3.65 3k79A1 VAL 52 HB -0.02 0.09 0.14 -0.04 2.12 2.29 3k79A1 VAL 52 HG13 0.15 -0.00 -0.17 -0.04 0.97 0.91 3k79A1 VAL 52 HG23 0.02 0.03 0.03 -0.04 0.95 0.98 3k79A1 LEU 53 H -0.31 0.57 -0.19 -0.55 8.37 7.90 3k79A1 LEU 53 HA -0.13 -0.04 0.45 -0.75 4.35 3.87 3k79A1 LEU 53 HB2 -0.75 0.14 0.19 -0.04 1.64 1.18 3k79A1 LEU 53 HB3 -0.31 0.13 0.12 -0.04 1.64 1.53 3k79A1 LEU 53 HG -0.13 0.01 -0.08 -0.04 1.64 1.40 3k79A1 LEU 53 HD13 -0.08 -0.03 0.05 -0.04 0.93 0.83 3k79A1 LEU 53 HD23 -0.19 -0.01 -0.00 -0.04 0.89 0.65 3k79A1 ALA 54 H -0.17 0.45 -0.31 -0.55 8.40 7.82 3k79A1 ALA 54 HA -0.09 0.01 0.41 -0.75 4.34 3.93 3k79A1 ALA 54 HB3 -0.10 0.04 0.14 -0.04 1.41 1.44 3k79A1 ARG 55 H -0.25 0.33 -0.22 -0.55 8.46 7.77 3k79A1 ARG 55 HA -0.16 0.05 0.45 -0.75 4.34 3.92 3k79A1 ARG 55 HB2 -0.37 0.03 0.11 -0.04 1.90 1.63 3k79A1 ARG 55 HB3 -1.05 0.01 0.10 -0.04 1.80 0.83 3k79A1 ARG 55 HG2 -0.50 -0.02 -0.09 -0.04 1.67 1.02 3k79A1 ARG 55 HG3 -0.18 -0.01 0.05 -0.04 1.67 1.49 3k79A1 ARG 55 HD2 -0.22 -0.00 -0.00 -0.04 3.22 2.96 3k79A1 ARG 55 HD3 -0.49 -0.01 -0.01 -0.04 3.22 2.66 3k79A1 PHE 56 H -0.15 0.55 0.02 -0.55 8.34 8.21 3k79A1 PHE 56 HA -0.02 0.17 0.83 -0.75 4.62 4.86 3k79A1 PHE 56 HB2 -0.02 0.09 -0.02 -0.04 3.15 3.17 3k79A1 PHE 56 HB3 -0.01 -0.10 0.01 -0.04 3.06 2.92 3k79A1 PHE 56 HD2 -0.01 0.09 -0.13 -0.04 7.28 7.19 3k79A1 PHE 56 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.29 3k79A1 PHE 56 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.23 3k79A1 GLY 57 H 0.00 0.44 -0.09 -0.55 8.43 8.24 3k79A1 GLY 57 HA2 0.04 -0.05 0.26 -0.51 4.01 3.74 3k79A1 GLY 57 HA3 -0.01 0.17 0.25 -0.51 4.01 3.91