============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 19 1.000 0.087 8.830 9.691 -99.200 -91.000 HIS 31 0.900 -9.661 -2.158 0.645 -99.200 -91.000 PHE 40 1.000 0.554 1.507 8.935 -99.200 -91.000 TYR 43 0.840 2.965 -2.289 0.529 -99.200 -91.000 HIS 54 0.900 14.973 4.844 -6.452 -99.200 -91.000 HIS 56 0.900 4.046 3.292 -5.166 -99.200 -91.000 HIS 74 0.900 -7.715 -24.094 -5.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kq6A12 ASN 1 HA 0.01 0.05 0.16 -0.75 4.76 4.23 2kq6A12 ASN 1 HB2 0.01 -0.06 0.05 -0.04 2.88 2.83 2kq6A12 ASN 1 HB3 0.01 -0.08 0.16 -0.04 2.79 2.83 2kq6A12 ASN 1 HD21 0.01 -0.02 0.03 -0.04 7.03 7.00 2kq6A12 ASN 1 HD22 0.01 0.04 0.03 -0.04 7.74 7.77 2kq6A12 THR 2 H 0.01 0.14 0.10 -0.55 8.28 7.98 2kq6A12 THR 2 HA 0.01 0.10 0.39 -0.75 4.39 4.13 2kq6A12 THR 2 HB 0.01 -0.01 0.11 -0.04 4.32 4.39 2kq6A12 THR 2 HG23 0.01 -0.00 -0.03 -0.04 1.22 1.15 2kq6A12 VAL 3 H 0.01 -0.03 -0.70 -0.55 8.24 6.97 2kq6A12 VAL 3 HA 0.01 0.04 0.35 -0.75 4.13 3.77 2kq6A12 VAL 3 HB 0.01 -0.05 0.03 -0.04 2.12 2.07 2kq6A12 VAL 3 HG13 0.01 0.02 -0.09 -0.04 0.97 0.87 2kq6A12 VAL 3 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.87 2kq6A12 ASP 4 H 0.01 0.37 -0.24 -0.55 8.40 7.99 2kq6A12 ASP 4 HA 0.02 -0.01 0.40 -0.75 4.63 4.28 2kq6A12 ASP 4 HB2 0.01 0.12 0.06 -0.04 2.71 2.87 2kq6A12 ASP 4 HB3 0.01 -0.21 0.11 -0.04 2.70 2.57 2kq6A12 ASP 5 H 0.03 0.04 0.17 -0.55 8.40 8.08 2kq6A12 ASP 5 HA 0.02 0.10 0.42 -0.75 4.63 4.41 2kq6A12 ASP 5 HB2 0.02 -0.07 0.17 -0.04 2.71 2.79 2kq6A12 ASP 5 HB3 0.02 0.31 -0.14 -0.04 2.70 2.85 2kq6A12 ILE 6 H 0.04 0.16 0.17 -0.55 8.25 8.06 2kq6A12 ILE 6 HA 0.11 0.17 0.53 -0.75 4.18 4.24 2kq6A12 ILE 6 HB 0.04 0.01 0.11 -0.04 1.89 2.01 2kq6A12 ILE 6 HG12 0.05 0.10 0.07 -0.04 1.49 1.67 2kq6A12 ILE 6 HG13 0.03 -0.15 0.15 -0.04 1.21 1.20 2kq6A12 ILE 6 HG23 0.12 0.02 -0.01 -0.04 0.93 1.02 2kq6A12 ILE 6 HD13 -0.04 0.03 0.04 -0.04 0.88 0.87 2kq6A12 SER 7 H 0.05 0.14 -0.09 -0.55 8.46 8.00 2kq6A12 SER 7 HA 0.06 0.05 0.31 -0.75 4.49 4.16 2kq6A12 SER 7 HB2 0.03 0.05 -0.05 -0.04 3.95 3.93 2kq6A12 SER 7 HB3 0.02 0.04 0.03 -0.04 3.93 3.99 2kq6A12 GLU 8 H 0.05 0.20 -1.21 -0.55 8.60 7.10 2kq6A12 GLU 8 HA 0.02 0.07 0.40 -0.75 4.29 4.03 2kq6A12 GLU 8 HB2 0.02 0.00 0.08 -0.04 2.09 2.15 2kq6A12 GLU 8 HB3 0.03 0.09 0.12 -0.04 1.99 2.19 2kq6A12 GLU 8 HG2 0.01 -0.02 -0.12 -0.04 2.34 2.16 2kq6A12 GLU 8 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 2kq6A12 SER 9 H 0.04 0.38 0.02 -0.55 8.46 8.35 2kq6A12 SER 9 HA 0.00 0.07 0.40 -0.75 4.49 4.22 2kq6A12 SER 9 HB2 -0.04 -0.01 -0.00 -0.04 3.95 3.85 2kq6A12 SER 9 HB3 -0.02 0.03 0.13 -0.04 3.93 4.03 2kq6A12 LEU 10 H 0.07 0.16 -0.19 -0.55 8.37 7.86 2kq6A12 LEU 10 HA 0.08 0.03 0.31 -0.75 4.35 4.02 2kq6A12 LEU 10 HB2 0.05 0.06 -0.00 -0.04 1.64 1.71 2kq6A12 LEU 10 HB3 0.09 0.02 -0.03 -0.04 1.64 1.67 2kq6A12 LEU 10 HG 0.12 0.04 0.00 -0.04 1.64 1.76 2kq6A12 LEU 10 HD13 0.14 -0.00 -0.05 -0.04 0.93 0.97 2kq6A12 LEU 10 HD23 0.18 -0.01 -0.08 -0.04 0.89 0.93 2kq6A12 ARG 11 H 0.03 0.29 -0.37 -0.55 8.46 7.86 2kq6A12 ARG 11 HA 0.02 0.00 0.38 -0.75 4.34 3.99 2kq6A12 ARG 11 HB2 0.00 0.07 0.10 -0.04 1.90 2.03 2kq6A12 ARG 11 HB3 0.03 0.08 0.11 -0.04 1.80 1.97 2kq6A12 ARG 11 HG2 0.05 -0.02 -0.36 -0.04 1.67 1.30 2kq6A12 ARG 11 HG3 -0.00 -0.05 -0.03 -0.04 1.67 1.55 2kq6A12 ARG 11 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.10 2kq6A12 ARG 11 HD3 0.01 0.03 -0.08 -0.04 3.22 3.14 2kq6A12 GLN 12 H 0.03 0.57 -0.14 -0.55 8.47 8.39 2kq6A12 GLN 12 HA 0.00 0.06 0.37 -0.75 4.36 4.05 2kq6A12 GLN 12 HB2 0.00 0.28 -0.13 -0.04 2.15 2.26 2kq6A12 GLN 12 HB3 -0.05 -0.04 0.08 -0.04 2.02 1.98 2kq6A12 GLN 12 HG2 -0.05 -0.21 -0.09 -0.04 2.40 2.01 2kq6A12 GLN 12 HG3 -0.03 0.05 0.02 -0.04 2.39 2.40 2kq6A12 GLN 12 HE21 -0.04 0.03 -0.02 -0.04 6.97 6.90 2kq6A12 GLN 12 HE22 -0.05 -0.04 -0.04 -0.04 7.69 7.52 2kq6A12 GLY 13 H 0.02 0.63 0.52 -0.55 8.43 9.05 2kq6A12 GLY 13 HA2 0.09 0.02 0.26 -0.51 4.01 3.87 2kq6A12 GLY 13 HA3 0.02 0.13 0.59 -0.51 4.01 4.24 2kq6A12 GLY 14 H -0.10 0.07 -0.19 -0.55 8.43 7.66 2kq6A12 GLY 14 HA2 -0.07 0.09 0.40 -0.51 4.01 3.92 2kq6A12 GLY 14 HA3 -0.10 0.04 0.25 -0.51 4.01 3.69 2kq6A12 GLY 15 H -0.35 0.10 -0.14 -0.55 8.43 7.49 2kq6A12 GLY 15 HA2 -0.49 0.01 0.23 -0.51 4.01 3.25 2kq6A12 GLY 15 HA3 -0.16 0.10 0.66 -0.51 4.01 4.10 2kq6A12 LYS 16 H -0.09 0.22 -0.17 -0.55 8.42 7.82 2kq6A12 LYS 16 HA -0.04 0.03 0.44 -0.75 4.32 3.99 2kq6A12 LYS 16 HB2 -0.05 0.02 0.07 -0.04 1.87 1.86 2kq6A12 LYS 16 HB3 -0.04 -0.05 -0.03 -0.04 1.79 1.64 2kq6A12 LYS 16 HG2 -0.02 -0.03 -0.02 -0.04 1.46 1.34 2kq6A12 LYS 16 HG3 -0.04 0.03 0.05 -0.04 1.46 1.46 2kq6A12 LYS 16 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 2kq6A12 LYS 16 HD3 -0.03 0.04 0.01 -0.04 1.68 1.65 2kq6A12 LYS 16 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2kq6A12 LYS 16 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 2kq6A12 LEU 17 H -0.02 -0.01 0.30 -0.55 8.37 8.10 2kq6A12 LEU 17 HA -0.05 0.05 0.61 -0.75 4.35 4.21 2kq6A12 LEU 17 HB2 -0.02 0.12 -0.05 -0.04 1.64 1.66 2kq6A12 LEU 17 HB3 0.03 -0.04 -0.13 -0.04 1.64 1.47 2kq6A12 LEU 17 HG -0.08 0.17 -0.23 -0.04 1.64 1.46 2kq6A12 LEU 17 HD13 -0.02 0.02 -0.09 -0.04 0.93 0.80 2kq6A12 LEU 17 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.74 2kq6A12 ASN 18 H -0.09 0.18 0.15 -0.55 8.53 8.23 2kq6A12 ASN 18 HA 0.01 0.26 0.73 -0.75 4.76 5.00 2kq6A12 ASN 18 HB2 -0.11 0.09 -0.11 -0.04 2.88 2.71 2kq6A12 ASN 18 HB3 -0.25 -0.06 0.10 -0.04 2.79 2.54 2kq6A12 ASN 18 HD21 0.29 0.11 -0.03 -0.04 7.03 7.36 2kq6A12 ASN 18 HD22 0.08 0.05 -0.16 -0.04 7.74 7.67 2kq6A12 PHE 19 H 0.21 0.31 0.06 -0.55 8.34 8.37 2kq6A12 PHE 19 HA -0.07 0.07 0.33 -0.75 4.62 4.19 2kq6A12 PHE 19 HB2 -0.47 0.04 0.06 -0.04 3.15 2.74 2kq6A12 PHE 19 HB3 -0.09 0.11 0.16 -0.04 3.06 3.20 2kq6A12 PHE 19 HD2 -0.07 0.05 -0.09 -0.04 7.28 7.13 2kq6A12 PHE 19 HE2 -0.03 0.03 0.00 -0.04 7.38 7.35 2kq6A12 PHE 19 HZ -0.02 0.03 0.00 -0.04 7.32 7.29 2kq6A12 ASP 20 H -1.44 0.04 -0.56 -0.55 8.40 5.89 2kq6A12 ASP 20 HA -0.14 0.09 0.45 -0.75 4.63 4.28 2kq6A12 ASP 20 HB2 -0.68 0.04 0.04 -0.04 2.71 2.07 2kq6A12 ASP 20 HB3 -0.47 -0.04 0.03 -0.04 2.70 2.18 2kq6A12 GLU 21 H -0.30 0.13 0.04 -0.55 8.60 7.93 2kq6A12 GLU 21 HA -0.10 0.09 0.41 -0.75 4.29 3.93 2kq6A12 GLU 21 HB2 -0.11 -0.20 0.25 -0.04 2.09 2.00 2kq6A12 GLU 21 HB3 -0.08 0.11 0.05 -0.04 1.99 2.03 2kq6A12 GLU 21 HG2 -0.18 -0.07 0.09 -0.04 2.34 2.14 2kq6A12 GLU 21 HG3 -0.11 -0.00 0.04 -0.04 2.34 2.23 2kq6A12 LEU 22 H -0.07 0.33 -0.19 -0.55 8.37 7.89 2kq6A12 LEU 22 HA -0.02 0.14 0.47 -0.75 4.35 4.19 2kq6A12 LEU 22 HB2 0.07 0.04 -0.09 -0.04 1.64 1.62 2kq6A12 LEU 22 HB3 0.04 0.03 -0.05 -0.04 1.64 1.62 2kq6A12 LEU 22 HG 0.01 -0.02 -0.09 -0.04 1.64 1.49 2kq6A12 LEU 22 HD13 0.14 0.02 -0.11 -0.04 0.93 0.94 2kq6A12 LEU 22 HD23 0.15 -0.02 -0.32 -0.04 0.89 0.66 2kq6A12 ARG 23 H -0.03 0.36 -0.13 -0.55 8.46 8.11 2kq6A12 ARG 23 HA 0.01 0.02 0.37 -0.75 4.34 3.98 2kq6A12 ARG 23 HB2 -0.07 0.07 0.17 -0.04 1.90 2.04 2kq6A12 ARG 23 HB3 -0.03 -0.00 0.20 -0.04 1.80 1.92 2kq6A12 ARG 23 HG2 -0.01 -0.05 -0.13 -0.04 1.67 1.44 2kq6A12 ARG 23 HG3 -0.04 -0.02 -0.05 -0.04 1.67 1.51 2kq6A12 ARG 23 HD2 -0.03 0.01 -0.06 -0.04 3.22 3.09 2kq6A12 ARG 23 HD3 -0.01 0.00 -0.12 -0.04 3.22 3.05 2kq6A12 GLN 24 H -0.05 0.48 -0.04 -0.55 8.47 8.32 2kq6A12 GLN 24 HA -0.02 0.01 0.37 -0.75 4.36 3.97 2kq6A12 GLN 24 HB2 -0.05 0.14 0.12 -0.04 2.15 2.32 2kq6A12 GLN 24 HB3 -0.03 -0.04 0.04 -0.04 2.02 1.95 2kq6A12 GLN 24 HG2 -0.04 -0.08 0.18 -0.04 2.40 2.41 2kq6A12 GLN 24 HG3 -0.06 -0.06 0.06 -0.04 2.39 2.29 2kq6A12 GLN 24 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 2kq6A12 GLN 24 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.64 2kq6A12 ASP 25 H -0.04 0.21 -0.55 -0.55 8.40 7.47 2kq6A12 ASP 25 HA -0.04 0.05 0.48 -0.75 4.63 4.37 2kq6A12 ASP 25 HB2 -0.04 0.12 0.20 -0.04 2.71 2.95 2kq6A12 ASP 25 HB3 -0.05 -0.05 0.03 -0.04 2.70 2.59 2kq6A12 LEU 26 H -0.05 0.57 -0.08 -0.55 8.37 8.27 2kq6A12 LEU 26 HA -0.26 -0.01 0.39 -0.75 4.35 3.72 2kq6A12 LEU 26 HB2 -0.02 0.09 0.12 -0.04 1.64 1.79 2kq6A12 LEU 26 HB3 -0.12 -0.11 0.00 -0.04 1.64 1.37 2kq6A12 LEU 26 HG -0.05 0.14 0.06 -0.04 1.64 1.75 2kq6A12 LEU 26 HD13 0.08 -0.04 -0.17 -0.04 0.93 0.76 2kq6A12 LEU 26 HD23 -0.16 -0.03 -0.05 -0.04 0.89 0.62 2kq6A12 LYS 27 H -0.03 0.50 -0.37 -0.55 8.42 7.97 2kq6A12 LYS 27 HA 0.02 0.02 0.33 -0.75 4.32 3.94 2kq6A12 LYS 27 HB2 -0.00 0.06 0.08 -0.04 1.87 1.97 2kq6A12 LYS 27 HB3 -0.01 0.14 0.08 -0.04 1.79 1.96 2kq6A12 LYS 27 HG2 0.01 0.01 -0.08 -0.04 1.46 1.36 2kq6A12 LYS 27 HG3 0.01 -0.04 0.00 -0.04 1.46 1.39 2kq6A12 LYS 27 HD2 -0.00 0.03 -0.02 -0.04 1.69 1.65 2kq6A12 LYS 27 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 2kq6A12 LYS 27 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.97 2kq6A12 LYS 27 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2kq6A12 GLY 28 H -0.03 0.33 -0.27 -0.55 8.43 7.92 2kq6A12 GLY 28 HA2 -0.00 0.03 0.41 -0.51 4.01 3.94 2kq6A12 GLY 28 HA3 -0.02 0.07 0.31 -0.51 4.01 3.87 2kq6A12 LYS 29 H -0.08 0.26 -0.31 -0.55 8.42 7.74 2kq6A12 LYS 29 HA 0.02 0.05 0.42 -0.75 4.32 4.05 2kq6A12 LYS 29 HB2 -0.58 0.07 0.14 -0.04 1.87 1.46 2kq6A12 LYS 29 HB3 -0.07 -0.06 0.16 -0.04 1.79 1.78 2kq6A12 LYS 29 HG2 -0.14 0.23 0.06 -0.04 1.46 1.57 2kq6A12 LYS 29 HG3 -0.24 -0.09 0.01 -0.04 1.46 1.10 2kq6A12 LYS 29 HD2 -0.03 -0.04 0.03 -0.04 1.69 1.62 2kq6A12 LYS 29 HD3 -0.03 0.03 -0.06 -0.04 1.68 1.58 2kq6A12 LYS 29 HE2 -0.05 0.05 -0.03 -0.04 2.99 2.92 2kq6A12 LYS 29 HE3 -0.05 -0.05 -0.02 -0.04 2.99 2.83 2kq6A12 GLY 30 H 0.05 0.27 -0.99 -0.55 8.43 7.22 2kq6A12 GLY 30 HA2 0.07 0.06 0.29 -0.51 4.01 3.93 2kq6A12 GLY 30 HA3 0.08 -0.00 0.44 -0.51 4.01 4.02 2kq6A12 HIS 31 H 0.25 0.27 -0.24 -0.55 8.41 8.14 2kq6A12 HIS 31 HA 0.02 0.04 0.39 -0.75 4.63 4.32 2kq6A12 HIS 31 HB2 0.03 0.10 -0.06 -0.04 3.26 3.29 2kq6A12 HIS 31 HB3 0.03 -0.12 0.03 -0.04 3.20 3.10 2kq6A12 HIS 31 HD2 0.05 -0.05 -0.04 -0.04 6.97 6.88 2kq6A12 HIS 31 HE1 0.02 0.04 0.03 -0.04 7.75 7.80 2kq6A12 THR 32 H 0.03 0.05 0.16 -0.55 8.28 7.96 2kq6A12 THR 32 HA 0.04 0.25 0.68 -0.75 4.39 4.61 2kq6A12 THR 32 HB 0.02 -0.05 0.13 -0.04 4.32 4.38 2kq6A12 THR 32 HG23 -0.01 0.06 0.03 -0.04 1.22 1.27 2kq6A12 ASP 33 H 0.03 0.23 0.17 -0.55 8.40 8.28 2kq6A12 ASP 33 HA 0.05 0.12 0.37 -0.75 4.63 4.41 2kq6A12 ASP 33 HB2 0.03 -0.02 0.13 -0.04 2.71 2.80 2kq6A12 ASP 33 HB3 0.03 0.05 0.03 -0.04 2.70 2.77 2kq6A12 ALA 34 H 0.03 0.09 -0.08 -0.55 8.40 7.89 2kq6A12 ALA 34 HA 0.03 0.11 0.37 -0.75 4.34 4.10 2kq6A12 ALA 34 HB3 0.01 0.03 0.04 -0.04 1.41 1.44 2kq6A12 GLU 35 H 0.03 0.05 -0.25 -0.55 8.60 7.88 2kq6A12 GLU 35 HA 0.03 0.11 0.45 -0.75 4.29 4.13 2kq6A12 GLU 35 HB2 0.04 -0.03 0.13 -0.04 2.09 2.19 2kq6A12 GLU 35 HB3 0.05 0.05 -0.02 -0.04 1.99 2.03 2kq6A12 GLU 35 HG2 -0.00 -0.08 0.01 -0.04 2.34 2.23 2kq6A12 GLU 35 HG3 -0.04 0.04 0.04 -0.04 2.34 2.34 2kq6A12 ILE 36 H 0.09 0.55 -0.12 -0.55 8.25 8.23 2kq6A12 ILE 36 HA 0.15 0.02 0.32 -0.75 4.18 3.91 2kq6A12 ILE 36 HB 0.09 0.04 0.09 -0.04 1.89 2.07 2kq6A12 ILE 36 HG12 0.11 -0.05 -0.12 -0.04 1.49 1.40 2kq6A12 ILE 36 HG13 0.16 0.01 -0.08 -0.04 1.21 1.25 2kq6A12 ILE 36 HG23 0.06 -0.01 -0.14 -0.04 0.93 0.81 2kq6A12 ILE 36 HD13 0.08 0.00 -0.40 -0.04 0.88 0.52 2kq6A12 GLU 37 H 0.12 0.65 -0.08 -0.55 8.60 8.74 2kq6A12 GLU 37 HA 0.47 0.02 0.39 -0.75 4.29 4.41 2kq6A12 GLU 37 HB2 0.23 -0.02 0.04 -0.04 2.09 2.30 2kq6A12 GLU 37 HB3 0.13 0.02 0.11 -0.04 1.99 2.21 2kq6A12 GLU 37 HG2 0.07 0.12 0.19 -0.04 2.34 2.68 2kq6A12 GLU 37 HG3 0.06 0.01 -0.14 -0.04 2.34 2.22 2kq6A12 ALA 38 H 0.07 0.38 -0.28 -0.55 8.40 8.02 2kq6A12 ALA 38 HA -0.10 0.04 0.43 -0.75 4.34 3.96 2kq6A12 ALA 38 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 2kq6A12 ILE 39 H 0.04 0.64 -0.11 -0.55 8.25 8.27 2kq6A12 ILE 39 HA -0.25 0.03 0.39 -0.75 4.18 3.59 2kq6A12 ILE 39 HB 0.13 0.18 0.17 -0.04 1.89 2.33 2kq6A12 ILE 39 HG12 0.19 -0.05 -0.04 -0.04 1.49 1.55 2kq6A12 ILE 39 HG13 0.18 -0.02 0.02 -0.04 1.21 1.35 2kq6A12 ILE 39 HG23 0.28 -0.02 -0.17 -0.04 0.93 0.98 2kq6A12 ILE 39 HD13 0.06 -0.04 -0.01 -0.04 0.88 0.85 2kq6A12 PHE 40 H 0.25 0.44 -0.16 -0.55 8.34 8.32 2kq6A12 PHE 40 HA 0.13 0.03 0.44 -0.75 4.62 4.46 2kq6A12 PHE 40 HB2 0.12 -0.12 0.04 -0.04 3.15 3.15 2kq6A12 PHE 40 HB3 0.08 0.10 0.10 -0.04 3.06 3.31 2kq6A12 PHE 40 HD2 0.08 -0.01 0.06 -0.04 7.28 7.36 2kq6A12 PHE 40 HE2 0.01 -0.05 0.04 -0.04 7.38 7.33 2kq6A12 PHE 40 HZ -0.02 -0.01 -0.01 -0.04 7.32 7.24 2kq6A12 THR 41 H -0.82 0.32 -0.29 -0.55 8.28 6.94 2kq6A12 THR 41 HA -1.03 0.08 0.40 -0.75 4.39 3.08 2kq6A12 THR 41 HB -0.42 0.06 0.23 -0.04 4.32 4.15 2kq6A12 THR 41 HG23 -0.24 -0.02 -0.08 -0.04 1.22 0.84 2kq6A12 LYS 42 H -0.39 0.44 -0.24 -0.55 8.42 7.67 2kq6A12 LYS 42 HA -0.19 0.04 0.37 -0.75 4.32 3.79 2kq6A12 LYS 42 HB2 -0.69 0.08 0.13 -0.04 1.87 1.35 2kq6A12 LYS 42 HB3 -0.33 -0.06 -0.04 -0.04 1.79 1.32 2kq6A12 LYS 42 HG2 -0.17 -0.05 0.00 -0.04 1.46 1.21 2kq6A12 LYS 42 HG3 -0.24 0.14 0.08 -0.04 1.46 1.40 2kq6A12 LYS 42 HD2 -0.26 -0.00 -0.07 -0.04 1.69 1.32 2kq6A12 LYS 42 HD3 -0.17 -0.04 -0.03 -0.04 1.68 1.41 2kq6A12 LYS 42 HE2 -0.11 -0.01 -0.03 -0.04 2.99 2.79 2kq6A12 LYS 42 HE3 -0.08 -0.03 -0.04 -0.04 2.99 2.79 2kq6A12 TYR 43 H -0.48 0.40 -0.11 -0.55 8.29 7.55 2kq6A12 TYR 43 HA 0.01 0.03 0.48 -0.75 4.56 4.33 2kq6A12 TYR 43 HB2 0.07 0.01 0.07 -0.04 3.06 3.17 2kq6A12 TYR 43 HB3 0.07 -0.07 0.05 -0.04 2.98 2.98 2kq6A12 TYR 43 HD2 0.04 -0.04 -0.08 -0.04 7.15 7.03 2kq6A12 TYR 43 HE2 0.02 -0.06 -0.03 -0.04 6.85 6.74 2kq6A12 ASP 44 H 0.00 0.73 -0.23 -0.55 8.40 8.35 2kq6A12 ASP 44 HA 0.10 0.01 0.82 -0.75 4.63 4.80 2kq6A12 ASP 44 HB2 0.20 0.08 0.15 -0.04 2.71 3.10 2kq6A12 ASP 44 HB3 0.20 -0.20 0.12 -0.04 2.70 2.78 2kq6A12 GLN 45 H 0.04 0.16 0.09 -0.55 8.47 8.21 2kq6A12 GLN 45 HA -0.03 0.26 0.43 -0.75 4.36 4.26 2kq6A12 GLN 45 HB2 0.02 -0.16 0.15 -0.04 2.15 2.13 2kq6A12 GLN 45 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 2kq6A12 GLN 45 HG2 0.04 0.02 0.09 -0.04 2.40 2.51 2kq6A12 GLN 45 HG3 0.02 -0.04 0.06 -0.04 2.39 2.38 2kq6A12 GLN 45 HE21 -0.01 0.02 0.02 -0.04 6.97 6.97 2kq6A12 GLN 45 HE22 0.00 -0.07 0.03 -0.04 7.69 7.61 2kq6A12 ASP 46 H 0.04 -0.02 0.02 -0.55 8.40 7.90 2kq6A12 ASP 46 HA 0.02 0.26 0.71 -0.75 4.63 4.87 2kq6A12 ASP 46 HB2 0.05 -0.15 0.05 -0.04 2.71 2.62 2kq6A12 ASP 46 HB3 0.03 0.06 0.10 -0.04 2.70 2.85 2kq6A12 GLY 47 H 0.10 0.08 -0.38 -0.55 8.43 7.68 2kq6A12 GLY 47 HA2 0.33 0.02 0.28 -0.51 4.01 4.12 2kq6A12 GLY 47 HA3 0.31 0.13 0.30 -0.51 4.01 4.24 2kq6A12 ASP 48 H 0.11 -0.13 -0.55 -0.55 8.40 7.28 2kq6A12 ASP 48 HA 0.15 0.16 0.77 -0.75 4.63 4.96 2kq6A12 ASP 48 HB2 0.04 0.17 -0.07 -0.04 2.71 2.80 2kq6A12 ASP 48 HB3 0.06 -0.06 -0.07 -0.04 2.70 2.58 2kq6A12 GLN 49 H 0.12 -0.09 0.05 -0.55 8.47 8.01 2kq6A12 GLN 49 HA 0.07 0.17 0.85 -0.75 4.36 4.69 2kq6A12 GLN 49 HB2 0.06 0.12 0.06 -0.04 2.15 2.35 2kq6A12 GLN 49 HB3 0.06 0.05 0.00 -0.04 2.02 2.08 2kq6A12 GLN 49 HG2 0.06 0.07 0.03 -0.04 2.40 2.51 2kq6A12 GLN 49 HG3 0.07 -0.21 0.07 -0.04 2.39 2.28 2kq6A12 GLN 49 HE21 0.09 -0.32 0.10 -0.04 6.97 6.81 2kq6A12 GLN 49 HE22 0.11 0.15 0.12 -0.04 7.69 8.03 2kq6A12 GLU 50 H 0.05 0.11 0.14 -0.55 8.60 8.36 2kq6A12 GLU 50 HA 0.04 0.33 0.56 -0.75 4.29 4.47 2kq6A12 GLU 50 HB2 0.02 0.00 0.05 -0.04 2.09 2.13 2kq6A12 GLU 50 HB3 0.00 -0.05 0.04 -0.04 1.99 1.94 2kq6A12 GLU 50 HG2 -0.00 -0.02 -0.16 -0.04 2.34 2.12 2kq6A12 GLU 50 HG3 0.02 0.00 -0.01 -0.04 2.34 2.31 2kq6A12 LEU 51 H 0.03 0.09 0.31 -0.55 8.37 8.26 2kq6A12 LEU 51 HA 0.07 0.03 0.69 -0.75 4.35 4.39 2kq6A12 LEU 51 HB2 0.03 0.18 0.28 -0.04 1.64 2.08 2kq6A12 LEU 51 HB3 0.10 0.01 0.07 -0.04 1.64 1.78 2kq6A12 LEU 51 HG 0.10 0.06 0.10 -0.04 1.64 1.86 2kq6A12 LEU 51 HD13 0.16 -0.00 -0.06 -0.04 0.93 0.99 2kq6A12 LEU 51 HD23 0.13 -0.01 -0.19 -0.04 0.89 0.78 2kq6A12 THR 52 H 0.06 0.14 0.18 -0.55 8.28 8.11 2kq6A12 THR 52 HA 0.01 0.18 0.48 -0.75 4.39 4.30 2kq6A12 THR 52 HB 0.05 0.13 0.10 -0.04 4.32 4.55 2kq6A12 THR 52 HG23 0.10 -0.05 0.04 -0.04 1.22 1.27 2kq6A12 GLU 53 H -0.02 0.16 0.16 -0.55 8.60 8.35 2kq6A12 GLU 53 HA 0.00 0.18 0.44 -0.75 4.29 4.16 2kq6A12 GLU 53 HB2 -0.32 -0.08 0.18 -0.04 2.09 1.82 2kq6A12 GLU 53 HB3 -0.18 0.08 0.03 -0.04 1.99 1.87 2kq6A12 GLU 53 HG2 -0.06 0.10 0.05 -0.04 2.34 2.40 2kq6A12 GLU 53 HG3 -0.06 -0.06 0.12 -0.04 2.34 2.30 2kq6A12 HIS 54 H -0.25 0.11 0.04 -0.55 8.41 7.75 2kq6A12 HIS 54 HA 0.01 0.10 0.34 -0.75 4.63 4.34 2kq6A12 HIS 54 HB2 0.02 -0.06 0.11 -0.04 3.26 3.28 2kq6A12 HIS 54 HB3 0.01 0.09 0.04 -0.04 3.20 3.30 2kq6A12 HIS 54 HD2 0.01 -0.03 0.08 -0.04 6.97 6.99 2kq6A12 HIS 54 HE1 0.01 0.05 0.01 -0.04 7.75 7.78 2kq6A12 GLU 55 H 0.13 0.01 -0.24 -0.55 8.60 7.96 2kq6A12 GLU 55 HA 0.07 0.08 0.39 -0.75 4.29 4.08 2kq6A12 GLU 55 HB2 0.08 -0.05 0.12 -0.04 2.09 2.21 2kq6A12 GLU 55 HB3 0.09 -0.02 0.09 -0.04 1.99 2.11 2kq6A12 GLU 55 HG2 0.09 0.05 0.10 -0.04 2.34 2.53 2kq6A12 GLU 55 HG3 0.09 0.05 -0.06 -0.04 2.34 2.38 2kq6A12 HIS 56 H 0.11 0.42 -0.25 -0.55 8.41 8.15 2kq6A12 HIS 56 HA -0.08 0.03 0.41 -0.75 4.63 4.23 2kq6A12 HIS 56 HB2 -0.03 0.10 0.05 -0.04 3.26 3.34 2kq6A12 HIS 56 HB3 -0.05 -0.04 0.18 -0.04 3.20 3.25 2kq6A12 HIS 56 HD2 -0.05 -0.02 -0.11 -0.04 6.97 6.74 2kq6A12 HIS 56 HE1 -0.09 0.26 0.14 -0.04 7.75 8.02 2kq6A12 GLN 57 H 0.00 0.98 0.08 -0.55 8.47 8.99 2kq6A12 GLN 57 HA -0.16 0.01 0.45 -0.75 4.36 3.91 2kq6A12 GLN 57 HB2 -0.03 0.11 0.08 -0.04 2.15 2.26 2kq6A12 GLN 57 HB3 -0.03 -0.03 -0.02 -0.04 2.02 1.90 2kq6A12 GLN 57 HG2 -0.04 -0.04 -0.01 -0.04 2.40 2.27 2kq6A12 GLN 57 HG3 -0.03 -0.01 0.04 -0.04 2.39 2.35 2kq6A12 GLN 57 HE21 0.02 0.69 0.26 -0.04 6.97 7.90 2kq6A12 GLN 57 HE22 0.20 -0.03 0.05 -0.04 7.69 7.87 2kq6A12 GLN 58 H -0.02 0.52 -0.26 -0.55 8.47 8.16 2kq6A12 GLN 58 HA -0.01 0.00 0.45 -0.75 4.36 4.04 2kq6A12 GLN 58 HB2 0.02 0.18 0.26 -0.04 2.15 2.57 2kq6A12 GLN 58 HB3 0.02 -0.03 0.03 -0.04 2.02 1.99 2kq6A12 GLN 58 HG2 0.02 -0.05 0.04 -0.04 2.40 2.38 2kq6A12 GLN 58 HG3 0.05 0.05 0.09 -0.04 2.39 2.54 2kq6A12 GLN 58 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.94 2kq6A12 GLN 58 HE22 0.03 -0.03 -0.04 -0.04 7.69 7.61 2kq6A12 MET 59 H -0.08 0.53 0.02 -0.55 8.47 8.39 2kq6A12 MET 59 HA -0.01 0.02 0.41 -0.75 4.52 4.19 2kq6A12 MET 59 HB2 -0.32 -0.05 0.01 -0.04 2.15 1.74 2kq6A12 MET 59 HB3 0.01 0.03 0.11 -0.04 2.03 2.13 2kq6A12 MET 59 HG2 -0.21 0.22 0.27 -0.04 2.63 2.87 2kq6A12 MET 59 HG3 -0.45 0.09 0.02 -0.04 2.56 2.17 2kq6A12 MET 59 HE3 -0.88 -0.01 -0.09 -0.04 2.10 1.09 2kq6A12 ARG 60 H -0.26 0.48 -0.33 -0.55 8.46 7.80 2kq6A12 ARG 60 HA -0.21 0.01 0.40 -0.75 4.34 3.78 2kq6A12 ARG 60 HB2 -0.47 0.19 0.15 -0.04 1.90 1.73 2kq6A12 ARG 60 HB3 -0.18 0.10 0.19 -0.04 1.80 1.86 2kq6A12 ARG 60 HG2 -0.10 -0.06 -0.12 -0.04 1.67 1.36 2kq6A12 ARG 60 HG3 -0.16 -0.02 0.04 -0.04 1.67 1.50 2kq6A12 ARG 60 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.08 2kq6A12 ARG 60 HD3 -0.13 0.03 -0.02 -0.04 3.22 3.06 2kq6A12 ASP 61 H -0.08 0.59 -0.06 -0.55 8.40 8.30 2kq6A12 ASP 61 HA -0.03 -0.01 0.41 -0.75 4.63 4.24 2kq6A12 ASP 61 HB2 -0.03 0.19 0.17 -0.04 2.71 3.01 2kq6A12 ASP 61 HB3 -0.02 -0.06 0.05 -0.04 2.70 2.64 2kq6A12 ASP 62 H -0.04 0.35 -0.40 -0.55 8.40 7.76 2kq6A12 ASP 62 HA 0.00 0.01 0.43 -0.75 4.63 4.32 2kq6A12 ASP 62 HB2 0.01 0.03 0.09 -0.04 2.71 2.80 2kq6A12 ASP 62 HB3 0.03 0.12 0.13 -0.04 2.70 2.94 2kq6A12 LEU 63 H -0.03 0.67 -0.12 -0.55 8.37 8.34 2kq6A12 LEU 63 HA 0.03 -0.00 0.42 -0.75 4.35 4.05 2kq6A12 LEU 63 HB2 -0.06 0.12 0.12 -0.04 1.64 1.78 2kq6A12 LEU 63 HB3 -0.05 0.09 0.17 -0.04 1.64 1.81 2kq6A12 LEU 63 HG 0.03 -0.07 -0.04 -0.04 1.64 1.52 2kq6A12 LEU 63 HD13 0.11 -0.01 -0.02 -0.04 0.93 0.97 2kq6A12 LEU 63 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.78 2kq6A12 GLU 64 H -0.02 0.64 -0.02 -0.55 8.60 8.65 2kq6A12 GLU 64 HA -0.00 -0.01 0.39 -0.75 4.29 3.91 2kq6A12 GLU 64 HB2 -0.01 0.11 0.14 -0.04 2.09 2.29 2kq6A12 GLU 64 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.93 2kq6A12 GLU 64 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 2kq6A12 GLU 64 HG3 -0.03 0.19 0.08 -0.04 2.34 2.54 2kq6A12 LYS 65 H -0.00 0.46 -0.25 -0.55 8.42 8.08 2kq6A12 LYS 65 HA 0.00 -0.02 0.35 -0.75 4.32 3.90 2kq6A12 LYS 65 HB2 0.00 0.17 0.17 -0.04 1.87 2.18 2kq6A12 LYS 65 HB3 0.01 -0.05 0.01 -0.04 1.79 1.71 2kq6A12 LYS 65 HG2 0.00 -0.07 0.04 -0.04 1.46 1.39 2kq6A12 LYS 65 HG3 -0.00 0.14 0.12 -0.04 1.46 1.67 2kq6A12 LYS 65 HD2 -0.00 -0.05 -0.03 -0.04 1.69 1.57 2kq6A12 LYS 65 HD3 0.00 0.02 -0.08 -0.04 1.68 1.57 2kq6A12 LYS 65 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2kq6A12 LYS 65 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92 2kq6A12 GLU 66 H 0.01 0.45 -0.37 -0.55 8.60 8.15 2kq6A12 GLU 66 HA 0.01 -0.01 0.40 -0.75 4.29 3.94 2kq6A12 GLU 66 HB2 0.02 -0.06 0.08 -0.04 2.09 2.09 2kq6A12 GLU 66 HB3 0.03 0.17 0.22 -0.04 1.99 2.36 2kq6A12 GLU 66 HG2 0.02 0.09 -0.02 -0.04 2.34 2.39 2kq6A12 GLU 66 HG3 0.02 -0.07 -0.27 -0.04 2.34 1.97 2kq6A12 ARG 67 H 0.01 0.44 -0.19 -0.55 8.46 8.17 2kq6A12 ARG 67 HA 0.01 0.01 0.40 -0.75 4.34 4.01 2kq6A12 ARG 67 HB2 0.01 0.14 0.19 -0.04 1.90 2.19 2kq6A12 ARG 67 HB3 0.01 -0.04 0.03 -0.04 1.80 1.76 2kq6A12 ARG 67 HG2 0.02 -0.08 0.03 -0.04 1.67 1.60 2kq6A12 ARG 67 HG3 0.01 0.25 0.13 -0.04 1.67 2.02 2kq6A12 ARG 67 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 2kq6A12 ARG 67 HD3 0.01 -0.08 -0.04 -0.04 3.22 3.07 2kq6A12 GLU 68 H 0.01 0.41 -0.05 -0.55 8.60 8.43 2kq6A12 GLU 68 HA 0.01 0.03 0.44 -0.75 4.29 4.02 2kq6A12 GLU 68 HB2 0.01 -0.02 0.04 -0.04 2.09 2.07 2kq6A12 GLU 68 HB3 0.01 -0.02 0.08 -0.04 1.99 2.02 2kq6A12 GLU 68 HG2 0.01 0.11 0.16 -0.04 2.34 2.57 2kq6A12 GLU 68 HG3 0.01 0.11 0.01 -0.04 2.34 2.42 2kq6A12 ASP 69 H 0.01 0.41 -0.34 -0.55 8.40 7.93 2kq6A12 ASP 69 HA 0.01 -0.00 0.46 -0.75 4.63 4.35 2kq6A12 ASP 69 HB2 0.01 0.07 0.08 -0.04 2.71 2.83 2kq6A12 ASP 69 HB3 0.01 0.05 0.15 -0.04 2.70 2.87 2kq6A12 LEU 70 H 0.01 0.81 0.02 -0.55 8.37 8.67 2kq6A12 LEU 70 HA 0.01 0.02 0.38 -0.75 4.35 4.00 2kq6A12 LEU 70 HB2 0.01 0.06 0.14 -0.04 1.64 1.80 2kq6A12 LEU 70 HB3 0.01 0.03 0.11 -0.04 1.64 1.75 2kq6A12 LEU 70 HG -0.00 0.10 -0.03 -0.04 1.64 1.67 2kq6A12 LEU 70 HD13 -0.00 -0.03 0.01 -0.04 0.93 0.87 2kq6A12 LEU 70 HD23 0.00 -0.03 -0.04 -0.04 0.89 0.79 2kq6A12 ASP 71 H 0.02 0.38 -0.26 -0.55 8.40 7.99 2kq6A12 ASP 71 HA 0.03 0.02 0.30 -0.75 4.63 4.22 2kq6A12 ASP 71 HB2 0.02 0.04 0.13 -0.04 2.71 2.85 2kq6A12 ASP 71 HB3 0.02 -0.06 -0.01 -0.04 2.70 2.61 2kq6A12 LEU 72 H 0.02 0.40 -0.13 -0.55 8.37 8.11 2kq6A12 LEU 72 HA 0.03 -0.04 0.37 -0.75 4.35 3.95 2kq6A12 LEU 72 HB2 0.01 -0.01 0.15 -0.04 1.64 1.75 2kq6A12 LEU 72 HB3 0.02 0.08 0.17 -0.04 1.64 1.87 2kq6A12 LEU 72 HG 0.02 -0.01 -0.17 -0.04 1.64 1.44 2kq6A12 LEU 72 HD13 0.01 -0.02 0.06 -0.04 0.93 0.94 2kq6A12 LEU 72 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 2kq6A12 ASP 73 H 0.02 0.72 -0.21 -0.55 8.40 8.38 2kq6A12 ASP 73 HA 0.03 -0.06 0.49 -0.75 4.63 4.35 2kq6A12 ASP 73 HB2 0.01 0.08 0.15 -0.04 2.71 2.90 2kq6A12 ASP 73 HB3 0.01 -0.11 0.00 -0.04 2.70 2.56 2kq6A12 HIS 74 H 0.12 0.31 0.32 -0.55 8.41 8.61 2kq6A12 HIS 74 HA 0.00 0.13 0.45 -0.75 4.63 4.46 2kq6A12 HIS 74 HB2 0.00 0.09 0.17 -0.04 3.26 3.49 2kq6A12 HIS 74 HB3 0.00 -0.09 0.18 -0.04 3.20 3.25 2kq6A12 HIS 74 HD2 -0.00 -0.04 -0.08 -0.04 6.97 6.81 2kq6A12 HIS 74 HE1 -0.00 -0.04 0.03 -0.04 7.75 7.70 2kq6A12 SER 75 H 0.05 0.22 0.08 -0.55 8.46 8.26 2kq6A12 SER 75 HA -0.08 0.11 0.41 -0.75 4.49 4.17 2kq6A12 SER 75 HB2 -0.22 0.20 -0.09 -0.04 3.95 3.81 2kq6A12 SER 75 HB3 0.00 0.00 -0.09 -0.04 3.93 3.81 2kq6A12 SER 76 H -0.02 -0.06 0.19 -0.55 8.46 8.02 2kq6A12 SER 76 HA 0.00 0.14 0.48 -0.75 4.49 4.36 2kq6A12 SER 76 HB2 -0.01 -0.03 -0.10 -0.04 3.95 3.77 2kq6A12 SER 76 HB3 -0.00 -0.00 0.12 -0.04 3.93 4.01 2kq6A12 LEU 77 H -0.02 -0.16 0.18 -0.55 8.37 7.83 2kq6A12 LEU 77 HA -0.01 0.12 0.43 -0.75 4.35 4.14 2kq6A12 LEU 77 HB2 -0.01 -0.02 0.13 -0.04 1.64 1.69 2kq6A12 LEU 77 HB3 -0.01 0.02 0.01 -0.04 1.64 1.62 2kq6A12 LEU 77 HG -0.01 0.04 0.06 -0.04 1.64 1.69 2kq6A12 LEU 77 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 2kq6A12 LEU 77 HD23 -0.02 0.01 0.03 -0.04 0.89 0.87 2kq6A12 PRO 78 HA 0.00 0.15 0.26 -0.51 4.44 4.34 2kq6A12 PRO 78 HB2 -0.00 0.02 0.07 -0.04 2.28 2.33 2kq6A12 PRO 78 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 2kq6A12 PRO 78 HG2 -0.00 0.02 0.07 -0.04 2.03 2.07 2kq6A12 PRO 78 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 2kq6A12 PRO 78 HD2 -0.01 0.05 0.18 -0.04 3.68 3.86 2kq6A12 PRO 78 HD3 -0.01 0.16 0.18 -0.04 3.65 3.94