============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 5 0.840 -8.094 15.183 -18.134 -99.200 -91.000 TYR 6 0.840 -2.370 15.832 -14.445 -99.200 -91.000 TYR 22 0.840 6.340 -5.622 -12.146 -99.200 -91.000 TRP 43 1.040 4.777 4.807 -2.699 -99.200 -91.000 TRP6 43 1.020 6.323 3.066 -3.069 -99.200 -91.000 TYR 48 0.840 -2.673 -7.077 -1.849 -99.200 -91.000 TYR 54 0.840 5.626 0.576 2.784 -99.200 -91.000 TYR 59 0.840 0.778 5.977 -10.577 -99.200 -91.000 HIS 65 0.900 -19.688 9.923 -14.673 -99.200 -91.000 HIS 66 0.900 -14.057 4.180 -13.170 -99.200 -91.000 HIS 67 0.900 -19.905 2.890 -20.196 -99.200 -91.000 HIS 68 0.900 -16.107 -1.127 -14.876 -99.200 -91.000 HIS 69 0.900 -14.042 1.871 -22.241 -99.200 -91.000 HIS 70 0.900 -17.389 -6.919 -24.445 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kq8A13 MET 1 HA 0.00 -0.09 0.18 -0.75 4.52 3.86 2kq8A13 MET 1 HB2 -0.03 -0.00 0.03 -0.04 2.15 2.11 2kq8A13 MET 1 HB3 -0.02 -0.01 -0.12 -0.04 2.03 1.84 2kq8A13 MET 1 HG2 -0.06 0.00 -0.01 -0.04 2.63 2.52 2kq8A13 MET 1 HG3 -0.02 -0.00 0.01 -0.04 2.56 2.51 2kq8A13 MET 1 HE3 -0.03 -0.00 -0.00 -0.04 2.10 2.03 2kq8A13 ILE 2 H 0.01 0.13 0.01 -0.55 8.25 7.86 2kq8A13 ILE 2 HA 0.02 0.17 0.84 -0.75 4.18 4.45 2kq8A13 ILE 2 HB 0.01 0.00 0.22 -0.04 1.89 2.09 2kq8A13 ILE 2 HG12 0.01 0.00 0.00 -0.04 1.49 1.47 2kq8A13 ILE 2 HG13 0.01 -0.01 0.03 -0.04 1.21 1.19 2kq8A13 ILE 2 HG23 0.01 -0.01 -0.02 -0.04 0.93 0.87 2kq8A13 ILE 2 HD13 0.01 0.03 -0.08 -0.04 0.88 0.80 2kq8A13 GLY 3 H 0.06 0.44 -0.04 -0.55 8.43 8.34 2kq8A13 GLY 3 HA2 0.09 0.24 0.75 -0.51 4.01 4.59 2kq8A13 GLY 3 HA3 0.19 0.03 0.23 -0.51 4.01 3.95 2kq8A13 ASP 4 H 0.01 0.11 -0.16 -0.55 8.40 7.81 2kq8A13 ASP 4 HA -0.10 0.02 0.27 -0.75 4.63 4.07 2kq8A13 ASP 4 HB2 -0.35 0.24 0.11 -0.04 2.71 2.67 2kq8A13 ASP 4 HB3 -0.36 0.03 -0.01 -0.04 2.70 2.32 2kq8A13 TYR 5 H 0.02 0.73 -0.22 -0.55 8.29 8.28 2kq8A13 TYR 5 HA -0.12 0.14 0.57 -0.75 4.56 4.40 2kq8A13 TYR 5 HB2 -0.27 -0.01 0.06 -0.04 3.06 2.80 2kq8A13 TYR 5 HB3 -0.34 -0.00 0.05 -0.04 2.98 2.64 2kq8A13 TYR 5 HD2 0.00 0.06 0.10 -0.04 7.15 7.27 2kq8A13 TYR 5 HE2 0.01 -0.01 0.03 -0.04 6.85 6.84 2kq8A13 TYR 6 H 0.27 -0.01 -0.34 -0.55 8.29 7.65 2kq8A13 TYR 6 HA -0.01 0.17 0.61 -0.75 4.56 4.57 2kq8A13 TYR 6 HB2 0.02 -0.04 0.15 -0.04 3.06 3.14 2kq8A13 TYR 6 HB3 -0.01 0.04 0.08 -0.04 2.98 3.06 2kq8A13 TYR 6 HD2 0.06 -0.02 -0.01 -0.04 7.15 7.14 2kq8A13 TYR 6 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 2kq8A13 ILE 7 H -0.09 0.54 -0.06 -0.55 8.25 8.10 2kq8A13 ILE 7 HA -0.18 0.19 0.33 -0.75 4.18 3.77 2kq8A13 ILE 7 HB -0.03 0.17 0.02 -0.04 1.89 2.00 2kq8A13 ILE 7 HG12 -0.09 0.04 -0.12 -0.04 1.49 1.28 2kq8A13 ILE 7 HG13 -0.07 0.30 0.20 -0.04 1.21 1.60 2kq8A13 ILE 7 HG23 -0.08 -0.04 -0.34 -0.04 0.93 0.42 2kq8A13 ILE 7 HD13 -0.04 -0.04 -0.13 -0.04 0.88 0.63 2kq8A13 ASN 8 H -0.22 0.20 0.19 -0.55 8.53 8.15 2kq8A13 ASN 8 HA -0.11 0.13 0.76 -0.75 4.76 4.79 2kq8A13 ASN 8 HB2 -0.19 -0.02 0.09 -0.04 2.88 2.72 2kq8A13 ASN 8 HB3 0.05 0.07 0.31 -0.04 2.79 3.18 2kq8A13 ASN 8 HD21 0.21 0.34 0.04 -0.04 7.03 7.59 2kq8A13 ASN 8 HD22 0.11 0.37 0.10 -0.04 7.74 8.28 2kq8A13 ALA 9 H -0.09 0.36 -0.00 -0.55 8.40 8.13 2kq8A13 ALA 9 HA -0.11 0.14 0.88 -0.75 4.34 4.50 2kq8A13 ALA 9 HB3 -0.24 0.02 -0.05 -0.04 1.41 1.10 2kq8A13 SER 10 H -0.04 0.11 -0.21 -0.55 8.46 7.78 2kq8A13 SER 10 HA -0.01 0.19 0.53 -0.75 4.49 4.45 2kq8A13 SER 10 HB2 0.01 -0.19 0.01 -0.04 3.95 3.74 2kq8A13 SER 10 HB3 0.02 0.02 0.03 -0.04 3.93 3.95 2kq8A13 ALA 11 H 0.01 0.10 -0.07 -0.55 8.40 7.90 2kq8A13 ALA 11 HA 0.05 0.19 0.67 -0.75 4.34 4.49 2kq8A13 ALA 11 HB3 0.03 0.03 -0.03 -0.04 1.41 1.40 2kq8A13 LEU 12 H 0.02 0.17 0.04 -0.55 8.37 8.05 2kq8A13 LEU 12 HA 0.02 0.00 0.63 -0.75 4.35 4.25 2kq8A13 LEU 12 HB2 0.01 0.02 0.14 -0.04 1.64 1.78 2kq8A13 LEU 12 HB3 0.01 0.08 -0.02 -0.04 1.64 1.67 2kq8A13 LEU 12 HG -0.01 0.07 -0.02 -0.04 1.64 1.64 2kq8A13 LEU 12 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.75 2kq8A13 LEU 12 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.81 2kq8A13 ASN 13 H 0.02 0.27 -0.16 -0.55 8.53 8.11 2kq8A13 ASN 13 HA 0.04 0.12 0.22 -0.75 4.76 4.38 2kq8A13 ASN 13 HB2 0.01 -0.05 -0.08 -0.04 2.88 2.73 2kq8A13 ASN 13 HB3 0.00 0.21 -0.23 -0.04 2.79 2.74 2kq8A13 ASN 13 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 2kq8A13 ASN 13 HD22 0.00 0.02 -0.14 -0.04 7.74 7.58 2kq8A13 VAL 14 H 0.00 0.25 -0.03 -0.55 8.24 7.92 2kq8A13 VAL 14 HA -0.01 0.14 0.35 -0.75 4.13 3.86 2kq8A13 VAL 14 HB -0.08 -0.05 0.03 -0.04 2.12 1.99 2kq8A13 VAL 14 HG13 -0.15 -0.12 -0.07 -0.04 0.97 0.60 2kq8A13 VAL 14 HG23 -0.01 0.02 0.04 -0.04 0.95 0.95 2kq8A13 ARG 15 H -0.05 0.31 -0.01 -0.55 8.46 8.16 2kq8A13 ARG 15 HA -0.04 0.18 0.38 -0.75 4.34 4.11 2kq8A13 ARG 15 HB2 -0.04 0.27 -0.36 -0.04 1.90 1.73 2kq8A13 ARG 15 HB3 -0.03 -0.13 0.09 -0.04 1.80 1.68 2kq8A13 ARG 15 HG2 0.01 0.08 -0.29 -0.04 1.67 1.43 2kq8A13 ARG 15 HG3 0.01 0.03 -0.10 -0.04 1.67 1.58 2kq8A13 ARG 15 HD2 0.06 -0.02 0.03 -0.04 3.22 3.24 2kq8A13 ARG 15 HD3 0.02 -0.07 0.13 -0.04 3.22 3.26 2kq8A13 SER 16 H -0.18 -0.04 -0.63 -0.55 8.46 7.06 2kq8A13 SER 16 HA -0.31 0.08 0.40 -0.75 4.49 3.91 2kq8A13 SER 16 HB2 -0.23 -0.01 0.15 -0.04 3.95 3.82 2kq8A13 SER 16 HB3 -0.31 0.01 0.34 -0.04 3.93 3.93 2kq8A13 GLY 17 H -0.22 0.69 -0.25 -0.55 8.43 8.10 2kq8A13 GLY 17 HA2 -0.21 -0.06 0.47 -0.51 4.01 3.70 2kq8A13 GLY 17 HA3 -0.74 0.12 0.86 -0.51 4.01 3.75 2kq8A13 GLU 18 H 0.19 0.20 0.13 -0.55 8.60 8.57 2kq8A13 GLU 18 HA -0.51 0.11 0.32 -0.75 4.29 3.46 2kq8A13 GLU 18 HB2 0.28 -0.02 -0.00 -0.04 2.09 2.30 2kq8A13 GLU 18 HB3 0.04 0.05 0.11 -0.04 1.99 2.15 2kq8A13 GLU 18 HG2 0.98 -0.03 0.09 -0.04 2.34 3.35 2kq8A13 GLU 18 HG3 0.14 0.04 0.03 -0.04 2.34 2.52 2kq8A13 GLY 19 H -0.13 0.03 -0.78 -0.55 8.43 7.00 2kq8A13 GLY 19 HA2 -0.02 0.19 0.18 -0.51 4.01 3.85 2kq8A13 GLY 19 HA3 -0.03 0.16 0.69 -0.51 4.01 4.32 2kq8A13 THR 20 H 0.03 -0.00 -0.09 -0.55 8.28 7.68 2kq8A13 THR 20 HA 0.08 0.15 0.47 -0.75 4.39 4.33 2kq8A13 THR 20 HB 0.11 0.02 0.00 -0.04 4.32 4.42 2kq8A13 THR 20 HG23 0.25 -0.00 -0.04 -0.04 1.22 1.39 2kq8A13 ASN 21 H -0.07 0.15 0.03 -0.55 8.53 8.09 2kq8A13 ASN 21 HA -0.28 0.18 0.91 -0.75 4.76 4.82 2kq8A13 ASN 21 HB2 -0.10 0.05 0.23 -0.04 2.88 3.02 2kq8A13 ASN 21 HB3 -0.11 -0.11 0.11 -0.04 2.79 2.64 2kq8A13 ASN 21 HD21 0.02 -0.02 0.02 -0.04 7.03 7.01 2kq8A13 ASN 21 HD22 0.02 0.05 -0.03 -0.04 7.74 7.73 2kq8A13 TYR 22 H -0.75 0.34 -0.01 -0.55 8.29 7.32 2kq8A13 TYR 22 HA -0.07 0.33 0.63 -0.75 4.56 4.70 2kq8A13 TYR 22 HB2 -0.03 -0.03 0.06 -0.04 3.06 3.02 2kq8A13 TYR 22 HB3 -0.04 0.07 -0.03 -0.04 2.98 2.94 2kq8A13 TYR 22 HD2 -0.02 0.10 -0.19 -0.04 7.15 7.00 2kq8A13 TYR 22 HE2 -0.00 0.02 0.01 -0.04 6.85 6.83 2kq8A13 ARG 23 H -0.23 0.01 -0.23 -0.55 8.46 7.46 2kq8A13 ARG 23 HA 0.05 0.16 0.51 -0.75 4.34 4.31 2kq8A13 ARG 23 HB2 -0.02 0.05 0.02 -0.04 1.90 1.91 2kq8A13 ARG 23 HB3 -0.08 0.01 0.03 -0.04 1.80 1.72 2kq8A13 ARG 23 HG2 -0.19 -0.11 0.03 -0.04 1.67 1.36 2kq8A13 ARG 23 HG3 -0.07 0.05 -0.17 -0.04 1.67 1.44 2kq8A13 ARG 23 HD2 -0.10 0.01 -0.00 -0.04 3.22 3.09 2kq8A13 ARG 23 HD3 -0.08 0.01 -0.02 -0.04 3.22 3.09 2kq8A13 ILE 24 H -0.08 0.04 -0.36 -0.55 8.25 7.30 2kq8A13 ILE 24 HA 0.02 0.19 0.66 -0.75 4.18 4.29 2kq8A13 ILE 24 HB -0.02 0.00 -0.01 -0.04 1.89 1.82 2kq8A13 ILE 24 HG12 -0.15 -0.03 -0.36 -0.04 1.49 0.91 2kq8A13 ILE 24 HG13 0.09 0.04 -0.05 -0.04 1.21 1.25 2kq8A13 ILE 24 HG23 -0.12 -0.05 0.08 -0.04 0.93 0.80 2kq8A13 ILE 24 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.77 2kq8A13 ILE 25 H -0.16 0.26 -0.00 -0.55 8.25 7.79 2kq8A13 ILE 25 HA -0.28 0.18 0.81 -0.75 4.18 4.13 2kq8A13 ILE 25 HB -0.37 -0.06 -0.00 -0.04 1.89 1.42 2kq8A13 ILE 25 HG12 -2.33 0.08 -0.23 -0.04 1.49 -1.03 2kq8A13 ILE 25 HG13 -0.51 -0.09 -0.30 -0.04 1.21 0.27 2kq8A13 ILE 25 HG23 -0.53 0.01 -0.05 -0.04 0.93 0.32 2kq8A13 ILE 25 HD13 -0.45 0.02 -0.09 -0.04 0.88 0.31 2kq8A13 GLY 26 H -0.06 0.13 0.04 -0.55 8.43 8.00 2kq8A13 GLY 26 HA2 -0.02 0.13 0.92 -0.51 4.01 4.53 2kq8A13 GLY 26 HA3 0.01 0.14 0.29 -0.51 4.01 3.94 2kq8A13 ALA 27 H 0.02 0.12 0.12 -0.55 8.40 8.12 2kq8A13 ALA 27 HA 0.02 0.06 0.50 -0.75 4.34 4.16 2kq8A13 ALA 27 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 2kq8A13 LEU 28 H 0.04 0.24 0.20 -0.55 8.37 8.30 2kq8A13 LEU 28 HA 0.04 0.15 0.86 -0.75 4.35 4.65 2kq8A13 LEU 28 HB2 0.05 0.11 0.24 -0.04 1.64 2.00 2kq8A13 LEU 28 HB3 0.05 0.00 0.30 -0.04 1.64 1.95 2kq8A13 LEU 28 HG 0.04 0.00 0.07 -0.04 1.64 1.71 2kq8A13 LEU 28 HD13 0.09 0.02 0.03 -0.04 0.93 1.03 2kq8A13 LEU 28 HD23 0.05 0.00 -0.03 -0.04 0.89 0.87 2kq8A13 PRO 29 HA 0.06 0.12 0.26 -0.51 4.44 4.38 2kq8A13 PRO 29 HB2 0.14 -0.05 0.11 -0.04 2.28 2.44 2kq8A13 PRO 29 HB3 0.19 -0.00 0.01 -0.04 2.02 2.18 2kq8A13 PRO 29 HG2 0.13 0.07 -0.16 -0.04 2.03 2.04 2kq8A13 PRO 29 HG3 0.18 0.00 -0.01 -0.04 2.03 2.16 2kq8A13 PRO 29 HD2 0.05 0.13 0.14 -0.04 3.68 3.95 2kq8A13 PRO 29 HD3 0.05 0.58 0.19 -0.04 3.65 4.43 2kq8A13 GLN 30 H 0.05 0.08 -0.72 -0.55 8.47 7.33 2kq8A13 GLN 30 HA 0.03 0.05 0.31 -0.75 4.36 4.01 2kq8A13 GLN 30 HB2 0.02 0.16 0.14 -0.04 2.15 2.42 2kq8A13 GLN 30 HB3 0.01 0.04 -0.01 -0.04 2.02 2.03 2kq8A13 GLN 30 HG2 0.02 0.03 -0.15 -0.04 2.40 2.26 2kq8A13 GLN 30 HG3 0.01 -0.00 -0.05 -0.04 2.39 2.31 2kq8A13 GLN 30 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 2kq8A13 GLN 30 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 2kq8A13 GLY 31 H 0.02 0.50 0.14 -0.55 8.43 8.54 2kq8A13 GLY 31 HA2 0.03 -0.06 0.36 -0.51 4.01 3.83 2kq8A13 GLY 31 HA3 0.02 0.33 0.98 -0.51 4.01 4.83 2kq8A13 GLN 32 H -0.03 0.13 0.21 -0.55 8.47 8.23 2kq8A13 GLN 32 HA -0.02 0.15 0.50 -0.75 4.36 4.24 2kq8A13 GLN 32 HB2 -0.05 0.06 0.06 -0.04 2.15 2.17 2kq8A13 GLN 32 HB3 -0.05 0.06 0.17 -0.04 2.02 2.16 2kq8A13 GLN 32 HG2 -0.13 -0.03 0.22 -0.04 2.40 2.41 2kq8A13 GLN 32 HG3 -0.11 -0.05 0.10 -0.04 2.39 2.28 2kq8A13 GLN 32 HE21 -0.10 0.01 -0.00 -0.04 6.97 6.84 2kq8A13 GLN 32 HE22 -0.11 0.05 0.03 -0.04 7.69 7.61 2kq8A13 LYS 33 H -0.06 0.01 0.05 -0.55 8.42 7.87 2kq8A13 LYS 33 HA -0.02 0.25 0.52 -0.75 4.32 4.31 2kq8A13 LYS 33 HB2 -0.05 -0.08 0.05 -0.04 1.87 1.75 2kq8A13 LYS 33 HB3 -0.03 0.02 0.19 -0.04 1.79 1.93 2kq8A13 LYS 33 HG2 -0.03 0.13 0.03 -0.04 1.46 1.55 2kq8A13 LYS 33 HG3 -0.04 -0.09 -0.40 -0.04 1.46 0.89 2kq8A13 LYS 33 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.61 2kq8A13 LYS 33 HD3 -0.04 -0.07 -0.03 -0.04 1.68 1.49 2kq8A13 LYS 33 HE2 -0.03 -0.02 0.03 -0.04 2.99 2.93 2kq8A13 LYS 33 HE3 -0.02 0.04 0.02 -0.04 2.99 2.99 2kq8A13 VAL 34 H -0.01 0.11 -0.26 -0.55 8.24 7.53 2kq8A13 VAL 34 HA 0.02 0.16 0.83 -0.75 4.13 4.39 2kq8A13 VAL 34 HB 0.09 -0.05 0.09 -0.04 2.12 2.21 2kq8A13 VAL 34 HG13 0.18 0.02 -0.22 -0.04 0.97 0.91 2kq8A13 VAL 34 HG23 -0.05 0.06 -0.02 -0.04 0.95 0.90 2kq8A13 GLN 35 H 0.01 0.12 -0.09 -0.55 8.47 7.96 2kq8A13 GLN 35 HA 0.03 0.17 0.39 -0.75 4.36 4.19 2kq8A13 GLN 35 HB2 0.02 0.05 0.08 -0.04 2.15 2.25 2kq8A13 GLN 35 HB3 0.02 0.17 0.04 -0.04 2.02 2.20 2kq8A13 GLN 35 HG2 0.01 -0.48 0.12 -0.04 2.40 2.01 2kq8A13 GLN 35 HG3 0.01 0.08 -0.01 -0.04 2.39 2.44 2kq8A13 GLN 35 HE21 0.00 0.06 -0.08 -0.04 6.97 6.92 2kq8A13 GLN 35 HE22 0.00 0.04 -0.18 -0.04 7.69 7.51 2kq8A13 VAL 36 H 0.01 0.24 0.04 -0.55 8.24 7.99 2kq8A13 VAL 36 HA 0.01 0.09 0.69 -0.75 4.13 4.17 2kq8A13 VAL 36 HB 0.02 0.01 0.04 -0.04 2.12 2.15 2kq8A13 VAL 36 HG13 0.02 0.01 -0.25 -0.04 0.97 0.71 2kq8A13 VAL 36 HG23 0.02 0.01 -0.27 -0.04 0.95 0.66 2kq8A13 ILE 37 H 0.00 0.16 0.06 -0.55 8.25 7.92 2kq8A13 ILE 37 HA 0.01 0.21 0.99 -0.75 4.18 4.63 2kq8A13 ILE 37 HB -0.01 0.21 0.28 -0.04 1.89 2.32 2kq8A13 ILE 37 HG12 -0.01 0.04 0.03 -0.04 1.49 1.51 2kq8A13 ILE 37 HG13 -0.00 -0.15 -0.19 -0.04 1.21 0.83 2kq8A13 ILE 37 HG23 -0.00 -0.00 -0.04 -0.04 0.93 0.84 2kq8A13 ILE 37 HD13 -0.02 0.03 0.12 -0.04 0.88 0.97 2kq8A13 SER 38 H 0.01 0.29 0.26 -0.55 8.46 8.48 2kq8A13 SER 38 HA 0.03 0.09 0.43 -0.75 4.49 4.28 2kq8A13 SER 38 HB2 0.02 0.20 -0.04 -0.04 3.95 4.09 2kq8A13 SER 38 HB3 0.03 -0.04 -0.05 -0.04 3.93 3.82 2kq8A13 GLU 39 H 0.05 0.23 0.18 -0.55 8.60 8.51 2kq8A13 GLU 39 HA 0.12 0.15 1.17 -0.75 4.29 4.97 2kq8A13 GLU 39 HB2 0.12 0.01 -0.29 -0.04 2.09 1.88 2kq8A13 GLU 39 HB3 0.08 -0.01 -0.17 -0.04 1.99 1.86 2kq8A13 GLU 39 HG2 0.05 0.00 0.00 -0.04 2.34 2.36 2kq8A13 GLU 39 HG3 0.06 -0.00 -0.11 -0.04 2.34 2.25 2kq8A13 ASN 40 H 0.16 1.01 0.33 -0.55 8.53 9.49 2kq8A13 ASN 40 HA 0.07 0.03 0.60 -0.75 4.76 4.70 2kq8A13 ASN 40 HB2 0.08 0.07 -0.28 -0.04 2.88 2.71 2kq8A13 ASN 40 HB3 0.11 0.02 0.03 -0.04 2.79 2.90 2kq8A13 ASN 40 HD21 0.05 0.01 -0.02 -0.04 7.03 7.03 2kq8A13 ASN 40 HD22 0.04 -0.00 0.01 -0.04 7.74 7.74 2kq8A13 SER 41 H 0.04 0.19 0.15 -0.55 8.46 8.29 2kq8A13 SER 41 HA -0.02 0.06 0.35 -0.75 4.49 4.13 2kq8A13 SER 41 HB2 -0.01 -0.02 -0.13 -0.04 3.95 3.75 2kq8A13 SER 41 HB3 -0.02 0.24 0.13 -0.04 3.93 4.24 2kq8A13 GLY 42 H 0.06 0.03 -0.27 -0.55 8.43 7.70 2kq8A13 GLY 42 HA2 0.06 0.00 0.30 -0.51 4.01 3.86 2kq8A13 GLY 42 HA3 -0.04 0.22 0.69 -0.51 4.01 4.37 2kq8A13 TRP 43 H 0.20 0.31 -0.45 -0.55 7.97 7.48 2kq8A13 TRP 43 HA 0.06 0.15 1.09 -0.75 4.62 5.16 2kq8A13 TRP 43 HB2 0.02 0.03 0.02 -0.04 3.23 3.26 2kq8A13 TRP 43 HB3 0.17 0.05 0.01 -0.04 3.23 3.42 2kq8A13 TRP 43 HD1 0.04 0.12 0.00 -0.04 7.22 7.33 2kq8A13 TRP 43 HE1 -0.02 -0.08 0.03 -0.04 10.20 10.09 2kq8A13 TRP 43 HE3 -0.26 0.01 -0.03 -0.04 7.59 7.27 2kq8A13 TRP 43 HZ2 -0.07 -0.15 0.08 -0.04 7.44 7.26 2kq8A13 TRP 43 HZ3 -0.15 -0.01 0.01 -0.04 7.13 6.94 2kq8A13 TRP 43 HH2 -0.07 -0.05 0.04 -0.04 7.19 7.07 2kq8A13 SER 44 H 0.17 0.89 0.35 -0.55 8.46 9.32 2kq8A13 SER 44 HA 0.14 0.05 1.10 -0.75 4.49 5.03 2kq8A13 SER 44 HB2 0.03 -0.01 -0.03 -0.04 3.95 3.90 2kq8A13 SER 44 HB3 0.04 0.01 -0.11 -0.04 3.93 3.83 2kq8A13 LYS 45 H 0.06 0.70 0.46 -0.55 8.42 9.08 2kq8A13 LYS 45 HA -0.39 0.21 0.99 -0.75 4.32 4.37 2kq8A13 LYS 45 HB2 0.08 -0.01 0.06 -0.04 1.87 1.97 2kq8A13 LYS 45 HB3 -0.03 -0.02 0.15 -0.04 1.79 1.85 2kq8A13 LYS 45 HG2 -0.78 0.10 0.11 -0.04 1.46 0.86 2kq8A13 LYS 45 HG3 -0.10 -0.03 -0.00 -0.04 1.46 1.28 2kq8A13 LYS 45 HD2 -0.15 0.01 -0.48 -0.04 1.69 1.03 2kq8A13 LYS 45 HD3 -0.15 -0.01 -0.08 -0.04 1.68 1.40 2kq8A13 LYS 45 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 2kq8A13 LYS 45 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.84 2kq8A13 ILE 46 H -0.31 0.78 0.41 -0.55 8.25 8.58 2kq8A13 ILE 46 HA -0.06 0.12 0.81 -0.75 4.18 4.29 2kq8A13 ILE 46 HB -0.01 -0.04 -0.07 -0.04 1.89 1.74 2kq8A13 ILE 46 HG12 -0.12 0.07 -0.34 -0.04 1.49 1.06 2kq8A13 ILE 46 HG13 -0.06 -0.08 -0.41 -0.04 1.21 0.62 2kq8A13 ILE 46 HG23 -0.03 0.01 -0.37 -0.04 0.93 0.50 2kq8A13 ILE 46 HD13 -0.03 0.01 -0.29 -0.04 0.88 0.53 2kq8A13 ASN 47 H -0.02 0.20 0.10 -0.55 8.53 8.26 2kq8A13 ASN 47 HA -0.02 0.27 0.96 -0.75 4.76 5.21 2kq8A13 ASN 47 HB2 -0.03 0.04 -0.06 -0.04 2.88 2.79 2kq8A13 ASN 47 HB3 -0.02 0.02 0.13 -0.04 2.79 2.88 2kq8A13 ASN 47 HD21 -0.02 0.01 -0.32 -0.04 7.03 6.67 2kq8A13 ASN 47 HD22 -0.01 0.06 -0.50 -0.04 7.74 7.24 2kq8A13 TYR 48 H 0.08 0.80 0.12 -0.55 8.29 8.74 2kq8A13 TYR 48 HA -0.03 0.09 0.80 -0.75 4.56 4.66 2kq8A13 TYR 48 HB2 -0.06 -0.04 -0.16 -0.04 3.06 2.77 2kq8A13 TYR 48 HB3 -0.04 0.06 0.02 -0.04 2.98 2.98 2kq8A13 TYR 48 HD2 -0.03 0.01 -0.14 -0.04 7.15 6.95 2kq8A13 TYR 48 HE2 -0.02 0.10 -0.00 -0.04 6.85 6.89 2kq8A13 ASN 49 H -0.25 0.19 0.10 -0.55 8.53 8.03 2kq8A13 ASN 49 HA -0.18 0.03 0.31 -0.75 4.76 4.16 2kq8A13 ASN 49 HB2 -0.46 -0.04 -0.12 -0.04 2.88 2.21 2kq8A13 ASN 49 HB3 -0.10 0.22 -0.05 -0.04 2.79 2.81 2kq8A13 ASN 49 HD21 -0.04 -0.00 0.05 -0.04 7.03 7.00 2kq8A13 ASN 49 HD22 -0.02 0.04 0.04 -0.04 7.74 7.76 2kq8A13 GLY 50 H -0.06 0.04 -0.41 -0.55 8.43 7.46 2kq8A13 GLY 50 HA2 -0.03 -0.00 0.20 -0.51 4.01 3.67 2kq8A13 GLY 50 HA3 -0.03 0.18 0.51 -0.51 4.01 4.17 2kq8A13 GLN 51 H 0.01 0.30 -0.55 -0.55 8.47 7.68 2kq8A13 GLN 51 HA 0.01 0.20 0.94 -0.75 4.36 4.75 2kq8A13 GLN 51 HB2 0.03 -0.03 0.07 -0.04 2.15 2.18 2kq8A13 GLN 51 HB3 0.02 0.04 -0.12 -0.04 2.02 1.92 2kq8A13 GLN 51 HG2 0.08 0.41 0.03 -0.04 2.40 2.87 2kq8A13 GLN 51 HG3 0.06 -0.03 -0.30 -0.04 2.39 2.08 2kq8A13 GLN 51 HE21 0.05 0.09 -0.02 -0.04 6.97 7.04 2kq8A13 GLN 51 HE22 0.05 -0.03 -0.02 -0.04 7.69 7.65 2kq8A13 THR 52 H 0.01 0.15 0.14 -0.55 8.28 8.03 2kq8A13 THR 52 HA -0.05 0.12 0.64 -0.75 4.39 4.34 2kq8A13 THR 52 HB 0.03 -0.01 0.15 -0.04 4.32 4.45 2kq8A13 THR 52 HG23 -0.08 0.02 -0.02 -0.04 1.22 1.09 2kq8A13 GLY 53 H -0.13 0.74 0.47 -0.55 8.43 8.96 2kq8A13 GLY 53 HA2 -0.01 0.18 0.93 -0.51 4.01 4.59 2kq8A13 GLY 53 HA3 -0.06 -0.03 0.25 -0.51 4.01 3.65 2kq8A13 TYR 54 H -0.05 0.21 0.25 -0.55 8.29 8.14 2kq8A13 TYR 54 HA -0.09 0.31 1.06 -0.75 4.56 5.09 2kq8A13 TYR 54 HB2 -0.20 -0.04 0.10 -0.04 3.06 2.87 2kq8A13 TYR 54 HB3 -0.13 0.03 0.05 -0.04 2.98 2.89 2kq8A13 TYR 54 HD2 0.13 -0.01 -0.22 -0.04 7.15 7.01 2kq8A13 TYR 54 HE2 0.09 0.00 -0.09 -0.04 6.85 6.81 2kq8A13 ILE 55 H -0.11 0.70 0.35 -0.55 8.25 8.65 2kq8A13 ILE 55 HA -0.48 0.08 0.35 -0.75 4.18 3.38 2kq8A13 ILE 55 HB -0.13 0.11 0.12 -0.04 1.89 1.95 2kq8A13 ILE 55 HG12 -0.07 -0.03 -0.17 -0.04 1.49 1.18 2kq8A13 ILE 55 HG13 -0.06 -0.06 0.01 -0.04 1.21 1.06 2kq8A13 ILE 55 HG23 -0.17 -0.04 -0.21 -0.04 0.93 0.46 2kq8A13 ILE 55 HD13 -0.01 0.06 -0.12 -0.04 0.88 0.77 2kq8A13 GLY 56 H -0.19 0.26 0.20 -0.55 8.43 8.16 2kq8A13 GLY 56 HA2 0.17 0.18 0.92 -0.51 4.01 4.77 2kq8A13 GLY 56 HA3 0.11 -0.05 0.43 -0.51 4.01 3.99 2kq8A13 THR 57 H 0.23 0.29 0.26 -0.55 8.28 8.51 2kq8A13 THR 57 HA 0.08 0.18 0.64 -0.75 4.39 4.54 2kq8A13 THR 57 HB 0.12 0.02 0.03 -0.04 4.32 4.45 2kq8A13 THR 57 HG23 0.06 0.01 -0.03 -0.04 1.22 1.22 2kq8A13 ARG 58 H 0.21 -0.07 -0.01 -0.55 8.46 8.03 2kq8A13 ARG 58 HA 0.07 0.25 0.62 -0.75 4.34 4.51 2kq8A13 ARG 58 HB2 0.31 -0.09 0.08 -0.04 1.90 2.16 2kq8A13 ARG 58 HB3 0.08 0.05 -0.05 -0.04 1.80 1.84 2kq8A13 ARG 58 HG2 0.08 0.12 -0.01 -0.04 1.67 1.82 2kq8A13 ARG 58 HG3 0.13 -0.09 -0.01 -0.04 1.67 1.66 2kq8A13 ARG 58 HD2 0.17 -0.03 0.01 -0.04 3.22 3.33 2kq8A13 ARG 58 HD3 0.13 0.02 -0.02 -0.04 3.22 3.31 2kq8A13 TYR 59 H 0.37 -0.10 -0.11 -0.55 8.29 7.90 2kq8A13 TYR 59 HA 0.02 -0.02 0.94 -0.75 4.56 4.74 2kq8A13 TYR 59 HB2 0.02 -0.20 0.22 -0.04 3.06 3.06 2kq8A13 TYR 59 HB3 -0.00 0.29 0.14 -0.04 2.98 3.37 2kq8A13 TYR 59 HD2 0.06 -0.07 -0.05 -0.04 7.15 7.05 2kq8A13 TYR 59 HE2 0.06 -0.02 -0.06 -0.04 6.85 6.78 2kq8A13 LEU 60 H 0.01 0.20 0.18 -0.55 8.37 8.22 2kq8A13 LEU 60 HA 0.03 0.08 0.56 -0.75 4.35 4.26 2kq8A13 LEU 60 HB2 0.02 0.03 -0.36 -0.04 1.64 1.29 2kq8A13 LEU 60 HB3 0.02 -0.04 -0.14 -0.04 1.64 1.43 2kq8A13 LEU 60 HG 0.05 0.29 -0.45 -0.04 1.64 1.49 2kq8A13 LEU 60 HD13 0.03 0.00 -0.10 -0.04 0.93 0.83 2kq8A13 LEU 60 HD23 0.01 -0.04 0.06 -0.04 0.89 0.88 2kq8A13 SER 61 H 0.01 0.20 0.05 -0.55 8.46 8.18 2kq8A13 SER 61 HA -0.03 0.16 0.79 -0.75 4.49 4.66 2kq8A13 SER 61 HB2 0.01 -0.06 -0.02 -0.04 3.95 3.84 2kq8A13 SER 61 HB3 0.02 -0.02 0.14 -0.04 3.93 4.03 2kq8A13 LYS 62 H -0.03 0.13 -0.10 -0.55 8.42 7.87 2kq8A13 LYS 62 HA 0.02 0.24 0.80 -0.75 4.32 4.63 2kq8A13 LYS 62 HB2 0.00 0.06 -0.13 -0.04 1.87 1.76 2kq8A13 LYS 62 HB3 0.00 -0.02 -0.02 -0.04 1.79 1.71 2kq8A13 LYS 62 HG2 0.01 0.03 0.04 -0.04 1.46 1.50 2kq8A13 LYS 62 HG3 0.02 -0.31 0.17 -0.04 1.46 1.31 2kq8A13 LYS 62 HD2 0.02 0.08 0.02 -0.04 1.69 1.77 2kq8A13 LYS 62 HD3 0.01 0.05 -0.06 -0.04 1.68 1.64 2kq8A13 LYS 62 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 2kq8A13 LYS 62 HE3 0.02 -0.01 0.02 -0.04 2.99 2.97 2kq8A13 LEU 63 H 0.03 0.07 0.10 -0.55 8.37 8.02 2kq8A13 LEU 63 HA 0.09 0.16 0.67 -0.75 4.35 4.51 2kq8A13 LEU 63 HB2 0.04 -0.01 0.12 -0.04 1.64 1.75 2kq8A13 LEU 63 HB3 0.04 -0.14 0.20 -0.04 1.64 1.71 2kq8A13 LEU 63 HG 0.07 0.29 -0.11 -0.04 1.64 1.85 2kq8A13 LEU 63 HD13 0.05 -0.01 0.05 -0.04 0.93 0.98 2kq8A13 LEU 63 HD23 0.03 -0.02 0.01 -0.04 0.89 0.86 2kq8A13 GLU 64 H 0.05 -0.04 0.05 -0.55 8.60 8.11 2kq8A13 GLU 64 HA 0.06 -0.00 0.26 -0.75 4.29 3.85 2kq8A13 GLU 64 HB2 0.00 0.21 -0.38 -0.04 2.09 1.89 2kq8A13 GLU 64 HB3 0.06 -0.05 0.02 -0.04 1.99 1.98 2kq8A13 GLU 64 HG2 -0.13 0.09 -0.12 -0.04 2.34 2.14 2kq8A13 GLU 64 HG3 -0.03 -0.02 -0.02 -0.04 2.34 2.23 2kq8A13 HIS 65 H 0.14 0.15 0.01 -0.55 8.41 8.16 2kq8A13 HIS 65 HA 0.04 0.20 0.70 -0.75 4.63 4.82 2kq8A13 HIS 65 HB2 0.01 0.01 -0.07 -0.04 3.26 3.17 2kq8A13 HIS 65 HB3 0.01 -0.02 0.17 -0.04 3.20 3.31 2kq8A13 HIS 65 HD2 -0.01 0.06 0.01 -0.04 6.97 6.99 2kq8A13 HIS 65 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.64 2kq8A13 HIS 66 H -0.14 0.32 -0.04 -0.55 8.41 8.01 2kq8A13 HIS 66 HA -0.18 0.13 0.89 -0.75 4.63 4.71 2kq8A13 HIS 66 HB2 -0.16 0.06 -0.09 -0.04 3.26 3.03 2kq8A13 HIS 66 HB3 -0.11 0.01 -0.19 -0.04 3.20 2.87 2kq8A13 HIS 66 HD2 -0.05 -0.11 -0.19 -0.04 6.97 6.57 2kq8A13 HIS 66 HE1 -0.14 -0.02 -0.05 -0.04 7.75 7.49 2kq8A13 HIS 67 H -0.09 0.16 0.10 -0.55 8.41 8.03 2kq8A13 HIS 67 HA -0.24 0.09 0.60 -0.75 4.63 4.33 2kq8A13 HIS 67 HB2 -0.20 -0.02 0.03 -0.04 3.26 3.03 2kq8A13 HIS 67 HB3 -0.21 -0.01 0.11 -0.04 3.20 3.03 2kq8A13 HIS 67 HD2 -0.08 -0.03 0.01 -0.04 6.97 6.83 2kq8A13 HIS 67 HE1 -0.02 -0.09 -0.01 -0.04 7.75 7.59 2kq8A13 HIS 68 H -0.34 0.13 0.18 -0.55 8.41 7.84 2kq8A13 HIS 68 HA -0.25 0.05 0.52 -0.75 4.63 4.21 2kq8A13 HIS 68 HB2 -0.28 -0.05 0.12 -0.04 3.26 3.02 2kq8A13 HIS 68 HB3 -0.15 0.11 -0.02 -0.04 3.20 3.09 2kq8A13 HIS 68 HD2 -0.20 -0.01 0.08 -0.04 6.97 6.80 2kq8A13 HIS 68 HE1 0.01 -0.01 0.03 -0.04 7.75 7.73 2kq8A13 HIS 69 H -0.01 0.12 0.20 -0.55 8.41 8.17 2kq8A13 HIS 69 HA 0.01 0.09 0.63 -0.75 4.63 4.61 2kq8A13 HIS 69 HB2 0.05 0.00 0.11 -0.04 3.26 3.38 2kq8A13 HIS 69 HB3 0.06 -0.03 0.04 -0.04 3.20 3.23 2kq8A13 HIS 69 HD2 0.01 -0.01 0.07 -0.04 6.97 6.99 2kq8A13 HIS 69 HE1 0.05 -0.03 0.01 -0.04 7.75 7.73 2kq8A13 HIS 70 H 0.16 0.11 0.07 -0.55 8.41 8.22 2kq8A13 HIS 70 HA 0.05 0.04 0.19 -0.75 4.63 4.15 2kq8A13 HIS 70 HB2 0.05 -0.05 -0.17 -0.04 3.26 3.06 2kq8A13 HIS 70 HB3 0.03 0.22 0.24 -0.04 3.20 3.64 2kq8A13 HIS 70 HD2 0.00 0.01 0.03 -0.04 6.97 6.98 2kq8A13 HIS 70 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72