============================================================================= 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 5.661 1.873 -14.075 -99.200 -91.000 TYR 6 0.840 -0.275 4.550 -18.315 -99.200 -91.000 TYR 22 0.840 9.036 -4.455 -11.757 -99.200 -91.000 TRP 43 1.040 5.766 5.038 -2.837 -99.200 -91.000 TRP6 43 1.020 7.696 3.681 -2.816 -99.200 -91.000 TYR 48 0.840 -2.356 -6.952 -2.469 -99.200 -91.000 TYR 54 0.840 6.526 0.645 2.282 -99.200 -91.000 TYR 59 0.840 -3.319 9.477 -9.921 -99.200 -91.000 HIS 65 0.900 -16.922 4.104 -7.751 -99.200 -91.000 HIS 66 0.900 -22.409 -1.897 -6.896 -99.200 -91.000 HIS 67 0.900 -16.135 -4.181 -3.355 -99.200 -91.000 HIS 68 0.900 -14.772 -5.695 -13.576 -99.200 -91.000 HIS 69 0.900 -16.030 -11.541 -9.711 -99.200 -91.000 HIS 70 0.900 -11.032 -10.093 -16.299 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kq8A3 MET 1 HA 0.01 -0.05 0.07 -0.75 4.52 3.80 2kq8A3 MET 1 HB2 0.01 -0.22 0.12 -0.04 2.15 2.02 2kq8A3 MET 1 HB3 0.01 0.03 0.04 -0.04 2.03 2.08 2kq8A3 MET 1 HG2 0.01 0.04 -0.22 -0.04 2.63 2.41 2kq8A3 MET 1 HG3 0.01 -0.01 -0.02 -0.04 2.56 2.50 2kq8A3 MET 1 HE3 0.00 0.00 -0.03 -0.04 2.10 2.03 2kq8A3 ILE 2 H 0.02 0.05 0.06 -0.55 8.25 7.83 2kq8A3 ILE 2 HA 0.01 -0.06 0.35 -0.75 4.18 3.72 2kq8A3 ILE 2 HB -0.00 0.28 0.30 -0.04 1.89 2.43 2kq8A3 ILE 2 HG12 0.00 -0.02 -0.44 -0.04 1.49 0.99 2kq8A3 ILE 2 HG13 0.00 0.02 -0.07 -0.04 1.21 1.13 2kq8A3 ILE 2 HG23 -0.01 -0.02 0.09 -0.04 0.93 0.95 2kq8A3 ILE 2 HD13 0.00 -0.02 0.01 -0.04 0.88 0.84 2kq8A3 GLY 3 H 0.03 0.00 -0.04 -0.55 8.43 7.88 2kq8A3 GLY 3 HA2 0.04 0.11 0.31 -0.51 4.01 3.96 2kq8A3 GLY 3 HA3 0.04 0.14 0.34 -0.51 4.01 4.02 2kq8A3 ASP 4 H 0.06 0.15 -0.00 -0.55 8.40 8.06 2kq8A3 ASP 4 HA -0.05 0.27 0.56 -0.75 4.63 4.66 2kq8A3 ASP 4 HB2 0.10 0.00 0.16 -0.04 2.71 2.93 2kq8A3 ASP 4 HB3 0.28 0.05 0.14 -0.04 2.70 3.13 2kq8A3 TYR 5 H 0.14 0.26 -0.34 -0.55 8.29 7.80 2kq8A3 TYR 5 HA 0.00 0.07 0.60 -0.75 4.56 4.48 2kq8A3 TYR 5 HB2 -0.05 0.04 -0.01 -0.04 3.06 3.00 2kq8A3 TYR 5 HB3 -0.09 0.03 0.00 -0.04 2.98 2.88 2kq8A3 TYR 5 HD2 -0.08 -0.01 -0.09 -0.04 7.15 6.93 2kq8A3 TYR 5 HE2 -0.04 -0.02 0.09 -0.04 6.85 6.84 2kq8A3 TYR 6 H 0.17 0.23 0.16 -0.55 8.29 8.30 2kq8A3 TYR 6 HA -0.18 0.19 0.96 -0.75 4.56 4.78 2kq8A3 TYR 6 HB2 -0.05 0.03 0.16 -0.04 3.06 3.15 2kq8A3 TYR 6 HB3 -0.08 -0.06 -0.05 -0.04 2.98 2.75 2kq8A3 TYR 6 HD2 -0.10 0.15 -0.13 -0.04 7.15 7.03 2kq8A3 TYR 6 HE2 -0.09 -0.00 -0.05 -0.04 6.85 6.67 2kq8A3 ILE 7 H -0.08 0.31 0.01 -0.55 8.25 7.94 2kq8A3 ILE 7 HA 0.05 0.40 0.50 -0.75 4.18 4.38 2kq8A3 ILE 7 HB 0.07 -0.00 0.15 -0.04 1.89 2.07 2kq8A3 ILE 7 HG12 0.08 0.08 0.13 -0.04 1.49 1.74 2kq8A3 ILE 7 HG13 0.04 0.11 0.33 -0.04 1.21 1.66 2kq8A3 ILE 7 HG23 -0.02 0.00 0.03 -0.04 0.93 0.89 2kq8A3 ILE 7 HD13 0.04 -0.08 0.17 -0.04 0.88 0.97 2kq8A3 ASN 8 H -0.10 0.02 -0.20 -0.55 8.53 7.71 2kq8A3 ASN 8 HA -0.30 0.20 0.55 -0.75 4.76 4.46 2kq8A3 ASN 8 HB2 -0.71 0.06 0.15 -0.04 2.88 2.34 2kq8A3 ASN 8 HB3 -0.84 -0.00 0.04 -0.04 2.79 1.95 2kq8A3 ASN 8 HD21 -0.15 0.03 0.01 -0.04 7.03 6.88 2kq8A3 ASN 8 HD22 0.04 0.01 -0.02 -0.04 7.74 7.73 2kq8A3 ALA 9 H 0.06 0.12 -1.11 -0.55 8.40 6.92 2kq8A3 ALA 9 HA 0.04 0.26 0.75 -0.75 4.34 4.63 2kq8A3 ALA 9 HB3 0.04 -0.03 0.07 -0.04 1.41 1.45 2kq8A3 SER 10 H 0.02 0.16 0.06 -0.55 8.46 8.15 2kq8A3 SER 10 HA 0.07 0.26 0.77 -0.75 4.49 4.83 2kq8A3 SER 10 HB2 0.02 -0.00 0.10 -0.04 3.95 4.02 2kq8A3 SER 10 HB3 0.04 0.05 0.18 -0.04 3.93 4.16 2kq8A3 ALA 11 H 0.05 0.03 -0.40 -0.55 8.40 7.54 2kq8A3 ALA 11 HA 0.05 0.28 0.87 -0.75 4.34 4.78 2kq8A3 ALA 11 HB3 0.02 0.02 -0.02 -0.04 1.41 1.39 2kq8A3 LEU 12 H 0.05 0.16 0.08 -0.55 8.37 8.12 2kq8A3 LEU 12 HA 0.04 0.12 0.41 -0.75 4.35 4.16 2kq8A3 LEU 12 HB2 0.08 0.19 0.05 -0.04 1.64 1.92 2kq8A3 LEU 12 HB3 0.06 0.01 0.08 -0.04 1.64 1.76 2kq8A3 LEU 12 HG 0.04 0.05 -0.07 -0.04 1.64 1.61 2kq8A3 LEU 12 HD13 0.05 -0.03 0.05 -0.04 0.93 0.96 2kq8A3 LEU 12 HD23 0.07 -0.02 -0.00 -0.04 0.89 0.90 2kq8A3 ASN 13 H 0.05 0.53 -0.50 -0.55 8.53 8.06 2kq8A3 ASN 13 HA 0.06 0.25 0.47 -0.75 4.76 4.80 2kq8A3 ASN 13 HB2 0.06 -0.06 0.05 -0.04 2.88 2.89 2kq8A3 ASN 13 HB3 0.07 0.18 0.16 -0.04 2.79 3.16 2kq8A3 ASN 13 HD21 0.15 0.20 -0.38 -0.04 7.03 6.96 2kq8A3 ASN 13 HD22 0.13 0.52 -0.14 -0.04 7.74 8.20 2kq8A3 VAL 14 H 0.02 0.11 -0.08 -0.55 8.24 7.74 2kq8A3 VAL 14 HA -0.06 0.15 0.65 -0.75 4.13 4.11 2kq8A3 VAL 14 HB -0.23 -0.04 0.09 -0.04 2.12 1.90 2kq8A3 VAL 14 HG13 0.05 0.01 -0.10 -0.04 0.97 0.90 2kq8A3 VAL 14 HG23 0.05 0.10 -0.28 -0.04 0.95 0.77 2kq8A3 ARG 15 H -0.02 0.26 -0.72 -0.55 8.46 7.43 2kq8A3 ARG 15 HA -0.06 0.25 0.27 -0.75 4.34 4.04 2kq8A3 ARG 15 HB2 0.03 0.12 0.05 -0.04 1.90 2.06 2kq8A3 ARG 15 HB3 0.04 -0.15 0.13 -0.04 1.80 1.78 2kq8A3 ARG 15 HG2 0.06 -0.13 -0.02 -0.04 1.67 1.55 2kq8A3 ARG 15 HG3 0.01 0.08 0.06 -0.04 1.67 1.78 2kq8A3 ARG 15 HD2 -0.01 0.21 0.06 -0.04 3.22 3.44 2kq8A3 ARG 15 HD3 0.02 -0.06 -0.09 -0.04 3.22 3.04 2kq8A3 SER 16 H -0.18 0.51 -0.58 -0.55 8.46 7.67 2kq8A3 SER 16 HA -0.24 0.21 0.42 -0.75 4.49 4.12 2kq8A3 SER 16 HB2 -0.16 -0.12 -0.07 -0.04 3.95 3.56 2kq8A3 SER 16 HB3 -0.17 0.31 0.06 -0.04 3.93 4.10 2kq8A3 GLY 17 H -0.19 -0.06 -0.84 -0.55 8.43 6.80 2kq8A3 GLY 17 HA2 -0.18 -0.12 0.30 -0.51 4.01 3.49 2kq8A3 GLY 17 HA3 -0.89 0.08 0.46 -0.51 4.01 3.16 2kq8A3 GLU 18 H 0.04 -0.01 0.07 -0.55 8.60 8.15 2kq8A3 GLU 18 HA 0.34 -0.01 0.34 -0.75 4.29 4.20 2kq8A3 GLU 18 HB2 0.27 -0.06 -0.15 -0.04 2.09 2.11 2kq8A3 GLU 18 HB3 0.29 0.27 0.18 -0.04 1.99 2.68 2kq8A3 GLU 18 HG2 0.22 -0.13 0.09 -0.04 2.34 2.47 2kq8A3 GLU 18 HG3 0.36 0.00 0.11 -0.04 2.34 2.77 2kq8A3 GLY 19 H -0.01 0.12 0.07 -0.55 8.43 8.07 2kq8A3 GLY 19 HA2 -0.12 0.15 0.35 -0.51 4.01 3.88 2kq8A3 GLY 19 HA3 -0.43 0.00 0.36 -0.51 4.01 3.43 2kq8A3 THR 20 H -0.05 0.73 -0.24 -0.55 8.28 8.17 2kq8A3 THR 20 HA -0.01 0.14 0.81 -0.75 4.39 4.57 2kq8A3 THR 20 HB 0.19 0.00 -0.03 -0.04 4.32 4.44 2kq8A3 THR 20 HG23 -0.29 0.04 -0.04 -0.04 1.22 0.89 2kq8A3 ASN 21 H -0.17 0.35 0.13 -0.55 8.53 8.29 2kq8A3 ASN 21 HA -0.59 0.11 0.48 -0.75 4.76 4.01 2kq8A3 ASN 21 HB2 -0.17 0.15 -0.08 -0.04 2.88 2.74 2kq8A3 ASN 21 HB3 -0.17 0.01 0.06 -0.04 2.79 2.65 2kq8A3 ASN 21 HD21 -0.16 0.15 0.11 -0.04 7.03 7.10 2kq8A3 ASN 21 HD22 -0.12 0.00 0.07 -0.04 7.74 7.66 2kq8A3 TYR 22 H -0.42 0.14 0.12 -0.55 8.29 7.58 2kq8A3 TYR 22 HA -0.09 0.32 0.91 -0.75 4.56 4.95 2kq8A3 TYR 22 HB2 -0.05 0.02 -0.02 -0.04 3.06 2.97 2kq8A3 TYR 22 HB3 -0.07 0.02 0.08 -0.04 2.98 2.96 2kq8A3 TYR 22 HD2 -0.11 0.08 -0.26 -0.04 7.15 6.81 2kq8A3 TYR 22 HE2 -0.14 0.01 -0.15 -0.04 6.85 6.53 2kq8A3 ARG 23 H -0.08 -0.09 0.03 -0.55 8.46 7.76 2kq8A3 ARG 23 HA 0.02 0.29 0.91 -0.75 4.34 4.81 2kq8A3 ARG 23 HB2 -0.01 -0.04 -0.06 -0.04 1.90 1.76 2kq8A3 ARG 23 HB3 -0.03 -0.01 0.00 -0.04 1.80 1.73 2kq8A3 ARG 23 HG2 0.00 0.04 -0.04 -0.04 1.67 1.63 2kq8A3 ARG 23 HG3 0.02 0.03 0.02 -0.04 1.67 1.70 2kq8A3 ARG 23 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.14 2kq8A3 ARG 23 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.13 2kq8A3 ILE 24 H -0.07 -0.10 0.04 -0.55 8.25 7.56 2kq8A3 ILE 24 HA -0.02 0.09 0.38 -0.75 4.18 3.87 2kq8A3 ILE 24 HB -0.10 -0.04 0.14 -0.04 1.89 1.84 2kq8A3 ILE 24 HG12 -0.03 0.05 0.05 -0.04 1.49 1.52 2kq8A3 ILE 24 HG13 -0.07 -0.14 0.10 -0.04 1.21 1.07 2kq8A3 ILE 24 HG23 -0.05 0.01 -0.07 -0.04 0.93 0.78 2kq8A3 ILE 24 HD13 -0.03 0.02 0.06 -0.04 0.88 0.89 2kq8A3 ILE 25 H -0.14 0.09 -0.08 -0.55 8.25 7.57 2kq8A3 ILE 25 HA -0.39 0.19 0.78 -0.75 4.18 4.00 2kq8A3 ILE 25 HB -0.35 0.09 0.10 -0.04 1.89 1.69 2kq8A3 ILE 25 HG12 -0.54 0.12 -0.25 -0.04 1.49 0.79 2kq8A3 ILE 25 HG13 -0.25 -0.14 -0.27 -0.04 1.21 0.51 2kq8A3 ILE 25 HG23 -1.47 -0.05 0.02 -0.04 0.93 -0.61 2kq8A3 ILE 25 HD13 -0.26 0.01 -0.11 -0.04 0.88 0.48 2kq8A3 GLY 26 H -0.24 0.04 -0.07 -0.55 8.43 7.61 2kq8A3 GLY 26 HA2 -0.03 0.26 0.81 -0.51 4.01 4.54 2kq8A3 GLY 26 HA3 0.00 0.00 0.18 -0.51 4.01 3.69 2kq8A3 ALA 27 H 0.05 0.24 -0.06 -0.55 8.40 8.08 2kq8A3 ALA 27 HA 0.04 -0.03 0.73 -0.75 4.34 4.32 2kq8A3 ALA 27 HB3 0.04 0.03 -0.19 -0.04 1.41 1.25 2kq8A3 LEU 28 H 0.10 0.08 -0.09 -0.55 8.37 7.91 2kq8A3 LEU 28 HA 0.07 0.25 0.61 -0.75 4.35 4.53 2kq8A3 LEU 28 HB2 0.13 0.00 -0.26 -0.04 1.64 1.47 2kq8A3 LEU 28 HB3 0.16 -0.08 0.15 -0.04 1.64 1.83 2kq8A3 LEU 28 HG 0.04 -0.00 0.01 -0.04 1.64 1.65 2kq8A3 LEU 28 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.73 2kq8A3 LEU 28 HD23 0.06 0.04 0.08 -0.04 0.89 1.02 2kq8A3 PRO 29 HA 0.04 0.03 0.60 -0.51 4.44 4.60 2kq8A3 PRO 29 HB2 0.06 0.08 0.18 -0.04 2.28 2.57 2kq8A3 PRO 29 HB3 0.05 0.06 0.16 -0.04 2.02 2.25 2kq8A3 PRO 29 HG2 0.07 0.17 0.08 -0.04 2.03 2.31 2kq8A3 PRO 29 HG3 0.06 -0.06 0.07 -0.04 2.03 2.06 2kq8A3 PRO 29 HD2 0.07 0.20 0.12 -0.04 3.68 4.04 2kq8A3 PRO 29 HD3 0.07 0.10 -0.09 -0.04 3.65 3.69 2kq8A3 GLN 30 H -0.01 0.17 0.25 -0.55 8.47 8.33 2kq8A3 GLN 30 HA -0.23 0.29 0.87 -0.75 4.36 4.53 2kq8A3 GLN 30 HB2 -0.04 0.07 -0.13 -0.04 2.15 2.01 2kq8A3 GLN 30 HB3 -0.08 -0.18 0.13 -0.04 2.02 1.84 2kq8A3 GLN 30 HG2 -0.16 -0.08 -0.09 -0.04 2.40 2.04 2kq8A3 GLN 30 HG3 -0.10 0.09 0.02 -0.04 2.39 2.36 2kq8A3 GLN 30 HE21 0.02 0.05 -0.06 -0.04 6.97 6.95 2kq8A3 GLN 30 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 2kq8A3 GLY 31 H -0.06 0.05 0.23 -0.55 8.43 8.10 2kq8A3 GLY 31 HA2 -0.03 0.18 0.40 -0.51 4.01 4.05 2kq8A3 GLY 31 HA3 -0.06 0.08 0.27 -0.51 4.01 3.78 2kq8A3 GLN 32 H -0.08 -0.05 -0.25 -0.55 8.47 7.54 2kq8A3 GLN 32 HA -0.01 0.24 0.63 -0.75 4.36 4.47 2kq8A3 GLN 32 HB2 -0.03 -0.16 0.12 -0.04 2.15 2.04 2kq8A3 GLN 32 HB3 0.01 0.07 0.01 -0.04 2.02 2.06 2kq8A3 GLN 32 HG2 0.06 0.12 -0.05 -0.04 2.40 2.49 2kq8A3 GLN 32 HG3 -0.07 -0.06 -0.08 -0.04 2.39 2.14 2kq8A3 GLN 32 HE21 0.02 -0.06 -0.00 -0.04 6.97 6.88 2kq8A3 GLN 32 HE22 0.05 0.02 0.00 -0.04 7.69 7.73 2kq8A3 LYS 33 H -0.06 0.04 0.09 -0.55 8.42 7.93 2kq8A3 LYS 33 HA -0.03 0.30 0.81 -0.75 4.32 4.65 2kq8A3 LYS 33 HB2 -0.07 -0.05 0.08 -0.04 1.87 1.80 2kq8A3 LYS 33 HB3 -0.06 -0.03 0.11 -0.04 1.79 1.77 2kq8A3 LYS 33 HG2 -0.04 0.03 -0.01 -0.04 1.46 1.39 2kq8A3 LYS 33 HG3 -0.03 0.07 0.01 -0.04 1.46 1.47 2kq8A3 LYS 33 HD2 -0.02 -0.12 -0.53 -0.04 1.69 0.97 2kq8A3 LYS 33 HD3 -0.03 -0.01 -0.06 -0.04 1.68 1.54 2kq8A3 LYS 33 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 2kq8A3 LYS 33 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 2kq8A3 VAL 34 H -0.05 -0.11 -0.30 -0.55 8.24 7.24 2kq8A3 VAL 34 HA -0.01 0.68 1.06 -0.75 4.13 5.12 2kq8A3 VAL 34 HB -0.00 -0.15 0.25 -0.04 2.12 2.17 2kq8A3 VAL 34 HG13 0.13 0.03 -0.12 -0.04 0.97 0.97 2kq8A3 VAL 34 HG23 -0.12 -0.05 0.11 -0.04 0.95 0.85 2kq8A3 GLN 35 H -0.00 0.37 0.12 -0.55 8.47 8.41 2kq8A3 GLN 35 HA 0.00 0.19 0.83 -0.75 4.36 4.63 2kq8A3 GLN 35 HB2 -0.00 0.09 -0.05 -0.04 2.15 2.14 2kq8A3 GLN 35 HB3 -0.01 0.07 -0.17 -0.04 2.02 1.88 2kq8A3 GLN 35 HG2 -0.01 0.05 0.06 -0.04 2.40 2.45 2kq8A3 GLN 35 HG3 -0.00 -0.07 -0.14 -0.04 2.39 2.13 2kq8A3 GLN 35 HE21 -0.01 -0.06 -0.07 -0.04 6.97 6.80 2kq8A3 GLN 35 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 2kq8A3 VAL 36 H 0.01 0.19 0.09 -0.55 8.24 7.97 2kq8A3 VAL 36 HA 0.01 0.07 0.70 -0.75 4.13 4.15 2kq8A3 VAL 36 HB 0.02 0.01 -0.14 -0.04 2.12 1.97 2kq8A3 VAL 36 HG13 0.02 0.00 -0.16 -0.04 0.97 0.80 2kq8A3 VAL 36 HG23 0.01 0.02 0.01 -0.04 0.95 0.95 2kq8A3 ILE 37 H 0.00 0.55 0.36 -0.55 8.25 8.61 2kq8A3 ILE 37 HA 0.00 0.14 0.80 -0.75 4.18 4.37 2kq8A3 ILE 37 HB -0.01 0.09 0.19 -0.04 1.89 2.12 2kq8A3 ILE 37 HG12 -0.01 -0.02 -0.06 -0.04 1.49 1.37 2kq8A3 ILE 37 HG13 -0.01 -0.04 -0.18 -0.04 1.21 0.94 2kq8A3 ILE 37 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 2kq8A3 ILE 37 HD13 -0.02 -0.00 -0.22 -0.04 0.88 0.59 2kq8A3 SER 38 H 0.02 0.39 0.33 -0.55 8.46 8.65 2kq8A3 SER 38 HA 0.03 0.13 0.46 -0.75 4.49 4.36 2kq8A3 SER 38 HB2 0.02 0.16 -0.15 -0.04 3.95 3.94 2kq8A3 SER 38 HB3 0.03 -0.05 -0.05 -0.04 3.93 3.82 2kq8A3 GLU 39 H 0.05 0.28 0.21 -0.55 8.60 8.59 2kq8A3 GLU 39 HA 0.11 0.12 1.07 -0.75 4.29 4.85 2kq8A3 GLU 39 HB2 0.10 0.00 -0.14 -0.04 2.09 2.01 2kq8A3 GLU 39 HB3 0.08 -0.00 -0.18 -0.04 1.99 1.84 2kq8A3 GLU 39 HG2 0.05 0.05 -0.14 -0.04 2.34 2.26 2kq8A3 GLU 39 HG3 0.04 -0.05 -0.02 -0.04 2.34 2.27 2kq8A3 ASN 40 H 0.15 0.96 0.34 -0.55 8.53 9.43 2kq8A3 ASN 40 HA 0.04 0.07 0.71 -0.75 4.76 4.83 2kq8A3 ASN 40 HB2 0.07 0.06 -0.24 -0.04 2.88 2.72 2kq8A3 ASN 40 HB3 0.08 0.02 0.04 -0.04 2.79 2.89 2kq8A3 ASN 40 HD21 0.04 0.00 -0.03 -0.04 7.03 7.01 2kq8A3 ASN 40 HD22 0.01 0.01 0.00 -0.04 7.74 7.72 2kq8A3 SER 41 H 0.00 0.22 0.14 -0.55 8.46 8.27 2kq8A3 SER 41 HA -0.05 0.07 0.36 -0.75 4.49 4.11 2kq8A3 SER 41 HB2 -0.11 -0.01 -0.11 -0.04 3.95 3.69 2kq8A3 SER 41 HB3 -0.18 0.22 0.05 -0.04 3.93 3.98 2kq8A3 GLY 42 H 0.06 0.03 -0.73 -0.55 8.43 7.25 2kq8A3 GLY 42 HA2 0.10 -0.02 0.27 -0.51 4.01 3.86 2kq8A3 GLY 42 HA3 0.08 0.26 0.89 -0.51 4.01 4.73 2kq8A3 TRP 43 H 0.18 0.35 -0.07 -0.55 7.97 7.88 2kq8A3 TRP 43 HA 0.08 0.30 1.06 -0.75 4.62 5.31 2kq8A3 TRP 43 HB2 0.05 0.06 0.12 -0.04 3.23 3.42 2kq8A3 TRP 43 HB3 0.18 -0.01 0.06 -0.04 3.23 3.42 2kq8A3 TRP 43 HD1 0.05 -0.07 -0.43 -0.04 7.22 6.72 2kq8A3 TRP 43 HE1 0.02 -0.05 -0.15 -0.04 10.20 9.99 2kq8A3 TRP 43 HE3 -0.41 -0.05 -0.02 -0.04 7.59 7.07 2kq8A3 TRP 43 HZ2 -0.02 -0.00 0.01 -0.04 7.44 7.38 2kq8A3 TRP 43 HZ3 -0.30 -0.04 -0.01 -0.04 7.13 6.74 2kq8A3 TRP 43 HH2 -0.09 -0.04 0.00 -0.04 7.19 7.02 2kq8A3 SER 44 H 0.21 0.56 0.39 -0.55 8.46 9.08 2kq8A3 SER 44 HA 0.15 0.11 1.24 -0.75 4.49 5.24 2kq8A3 SER 44 HB2 0.10 -0.05 -0.14 -0.04 3.95 3.82 2kq8A3 SER 44 HB3 0.06 -0.06 -0.06 -0.04 3.93 3.83 2kq8A3 LYS 45 H 0.07 0.61 0.36 -0.55 8.42 8.91 2kq8A3 LYS 45 HA -0.23 0.25 0.94 -0.75 4.32 4.53 2kq8A3 LYS 45 HB2 0.01 -0.02 0.23 -0.04 1.87 2.05 2kq8A3 LYS 45 HB3 -0.06 0.01 0.08 -0.04 1.79 1.77 2kq8A3 LYS 45 HG2 0.09 -0.03 -0.04 -0.04 1.46 1.45 2kq8A3 LYS 45 HG3 0.05 -0.01 -0.01 -0.04 1.46 1.44 2kq8A3 LYS 45 HD2 -0.57 0.13 0.07 -0.04 1.69 1.28 2kq8A3 LYS 45 HD3 -0.07 -0.01 -0.02 -0.04 1.68 1.53 2kq8A3 LYS 45 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.87 2kq8A3 LYS 45 HE3 -0.14 0.02 -0.01 -0.04 2.99 2.83 2kq8A3 ILE 46 H -0.14 0.48 0.28 -0.55 8.25 8.32 2kq8A3 ILE 46 HA -0.02 0.17 1.08 -0.75 4.18 4.66 2kq8A3 ILE 46 HB 0.01 0.14 -0.21 -0.04 1.89 1.80 2kq8A3 ILE 46 HG12 0.03 -0.03 -0.63 -0.04 1.49 0.81 2kq8A3 ILE 46 HG13 0.03 -0.03 -0.33 -0.04 1.21 0.83 2kq8A3 ILE 46 HG23 0.01 -0.01 -0.41 -0.04 0.93 0.47 2kq8A3 ILE 46 HD13 -0.08 0.04 -0.30 -0.04 0.88 0.51 2kq8A3 ASN 47 H 0.00 0.57 0.25 -0.55 8.53 8.80 2kq8A3 ASN 47 HA 0.00 0.25 0.95 -0.75 4.76 5.21 2kq8A3 ASN 47 HB2 -0.01 0.02 0.03 -0.04 2.88 2.88 2kq8A3 ASN 47 HB3 -0.01 -0.01 0.25 -0.04 2.79 2.98 2kq8A3 ASN 47 HD21 -0.03 0.43 0.13 -0.04 7.03 7.53 2kq8A3 ASN 47 HD22 -0.03 -0.09 -0.04 -0.04 7.74 7.53 2kq8A3 TYR 48 H 0.09 0.93 0.20 -0.55 8.29 8.96 2kq8A3 TYR 48 HA -0.03 0.06 0.87 -0.75 4.56 4.71 2kq8A3 TYR 48 HB2 -0.04 -0.03 -0.13 -0.04 3.06 2.82 2kq8A3 TYR 48 HB3 -0.04 0.10 0.05 -0.04 2.98 3.06 2kq8A3 TYR 48 HD2 -0.02 0.03 -0.04 -0.04 7.15 7.07 2kq8A3 TYR 48 HE2 -0.01 0.06 0.00 -0.04 6.85 6.86 2kq8A3 ASN 49 H -0.20 0.24 -0.05 -0.55 8.53 7.98 2kq8A3 ASN 49 HA -0.17 -0.00 0.25 -0.75 4.76 4.08 2kq8A3 ASN 49 HB2 -0.63 -0.08 -0.15 -0.04 2.88 1.99 2kq8A3 ASN 49 HB3 -0.28 0.19 -0.02 -0.04 2.79 2.64 2kq8A3 ASN 49 HD21 -0.12 0.04 0.03 -0.04 7.03 6.94 2kq8A3 ASN 49 HD22 -0.08 -0.00 0.03 -0.04 7.74 7.65 2kq8A3 GLY 50 H -0.05 0.06 -0.49 -0.55 8.43 7.41 2kq8A3 GLY 50 HA2 -0.02 -0.01 0.22 -0.51 4.01 3.69 2kq8A3 GLY 50 HA3 -0.03 0.16 0.56 -0.51 4.01 4.20 2kq8A3 GLN 51 H 0.01 0.37 -0.36 -0.55 8.47 7.94 2kq8A3 GLN 51 HA 0.01 0.18 0.87 -0.75 4.36 4.66 2kq8A3 GLN 51 HB2 0.03 -0.01 0.10 -0.04 2.15 2.23 2kq8A3 GLN 51 HB3 0.03 0.03 -0.05 -0.04 2.02 1.99 2kq8A3 GLN 51 HG2 0.12 0.28 0.04 -0.04 2.40 2.80 2kq8A3 GLN 51 HG3 0.14 -0.12 -0.17 -0.04 2.39 2.19 2kq8A3 GLN 51 HE21 0.22 -0.15 -0.09 -0.04 6.97 6.90 2kq8A3 GLN 51 HE22 0.09 0.28 0.10 -0.04 7.69 8.11 2kq8A3 THR 52 H -0.00 0.15 0.17 -0.55 8.28 8.04 2kq8A3 THR 52 HA -0.04 0.21 0.79 -0.75 4.39 4.59 2kq8A3 THR 52 HB -0.04 -0.01 0.09 -0.04 4.32 4.32 2kq8A3 THR 52 HG23 -0.12 0.02 0.03 -0.04 1.22 1.11 2kq8A3 GLY 53 H -0.15 0.44 0.36 -0.55 8.43 8.53 2kq8A3 GLY 53 HA2 -0.10 0.10 0.50 -0.51 4.01 4.00 2kq8A3 GLY 53 HA3 -0.10 0.03 0.33 -0.51 4.01 3.76 2kq8A3 TYR 54 H -0.04 0.21 0.21 -0.55 8.29 8.12 2kq8A3 TYR 54 HA -0.06 0.42 1.03 -0.75 4.56 5.19 2kq8A3 TYR 54 HB2 -0.36 0.06 0.09 -0.04 3.06 2.81 2kq8A3 TYR 54 HB3 -0.21 -0.01 0.05 -0.04 2.98 2.76 2kq8A3 TYR 54 HD2 0.11 -0.04 -0.13 -0.04 7.15 7.05 2kq8A3 TYR 54 HE2 0.10 -0.01 -0.09 -0.04 6.85 6.81 2kq8A3 ILE 55 H -0.00 0.32 0.29 -0.55 8.25 8.31 2kq8A3 ILE 55 HA -0.26 0.10 0.28 -0.75 4.18 3.54 2kq8A3 ILE 55 HB -0.05 0.11 0.05 -0.04 1.89 1.96 2kq8A3 ILE 55 HG12 -0.01 0.00 -0.23 -0.04 1.49 1.21 2kq8A3 ILE 55 HG13 -0.02 0.02 -0.15 -0.04 1.21 1.01 2kq8A3 ILE 55 HG23 -0.13 -0.04 -0.21 -0.04 0.93 0.52 2kq8A3 ILE 55 HD13 0.03 -0.00 -0.45 -0.04 0.88 0.42 2kq8A3 GLY 56 H -0.05 0.23 0.15 -0.55 8.43 8.21 2kq8A3 GLY 56 HA2 0.20 0.23 0.84 -0.51 4.01 4.76 2kq8A3 GLY 56 HA3 0.12 0.00 0.42 -0.51 4.01 4.04 2kq8A3 THR 57 H 0.18 0.59 0.29 -0.55 8.28 8.79 2kq8A3 THR 57 HA 0.07 0.05 0.13 -0.75 4.39 3.88 2kq8A3 THR 57 HB 0.09 0.01 -0.12 -0.04 4.32 4.25 2kq8A3 THR 57 HG23 0.05 -0.00 -0.11 -0.04 1.22 1.11 2kq8A3 ARG 58 H 0.14 0.05 -0.38 -0.55 8.46 7.71 2kq8A3 ARG 58 HA -0.02 0.07 0.30 -0.75 4.34 3.93 2kq8A3 ARG 58 HB2 0.27 -0.04 0.04 -0.04 1.90 2.13 2kq8A3 ARG 58 HB3 0.06 0.03 -0.02 -0.04 1.80 1.82 2kq8A3 ARG 58 HG2 0.05 0.02 -0.01 -0.04 1.67 1.70 2kq8A3 ARG 58 HG3 0.12 -0.04 0.04 -0.04 1.67 1.75 2kq8A3 ARG 58 HD2 0.17 -0.01 0.01 -0.04 3.22 3.36 2kq8A3 ARG 58 HD3 0.14 0.02 -0.01 -0.04 3.22 3.33 2kq8A3 TYR 59 H 0.24 0.14 -0.20 -0.55 8.29 7.92 2kq8A3 TYR 59 HA 0.04 0.17 0.99 -0.75 4.56 5.01 2kq8A3 TYR 59 HB2 0.05 -0.10 0.03 -0.04 3.06 3.00 2kq8A3 TYR 59 HB3 0.04 0.14 0.04 -0.04 2.98 3.16 2kq8A3 TYR 59 HD2 0.05 -0.02 -0.11 -0.04 7.15 7.02 2kq8A3 TYR 59 HE2 0.04 -0.00 -0.03 -0.04 6.85 6.81 2kq8A3 LEU 60 H 0.06 0.30 0.13 -0.55 8.37 8.31 2kq8A3 LEU 60 HA 0.08 0.04 0.65 -0.75 4.35 4.36 2kq8A3 LEU 60 HB2 0.03 0.02 -0.20 -0.04 1.64 1.45 2kq8A3 LEU 60 HB3 0.04 -0.04 -0.16 -0.04 1.64 1.44 2kq8A3 LEU 60 HG 0.07 0.23 -0.64 -0.04 1.64 1.26 2kq8A3 LEU 60 HD13 0.03 -0.03 -0.23 -0.04 0.93 0.66 2kq8A3 LEU 60 HD23 0.04 -0.04 -0.07 -0.04 0.89 0.78 2kq8A3 SER 61 H 0.06 0.12 0.07 -0.55 8.46 8.16 2kq8A3 SER 61 HA 0.06 0.17 0.96 -0.75 4.49 4.94 2kq8A3 SER 61 HB2 0.07 -0.07 0.13 -0.04 3.95 4.03 2kq8A3 SER 61 HB3 0.09 0.10 0.06 -0.04 3.93 4.14 2kq8A3 LYS 62 H 0.02 0.14 0.07 -0.55 8.42 8.09 2kq8A3 LYS 62 HA -0.01 0.19 0.48 -0.75 4.32 4.23 2kq8A3 LYS 62 HB2 -0.02 0.07 -0.05 -0.04 1.87 1.83 2kq8A3 LYS 62 HB3 -0.05 -0.07 0.02 -0.04 1.79 1.65 2kq8A3 LYS 62 HG2 -0.02 -0.16 0.11 -0.04 1.46 1.34 2kq8A3 LYS 62 HG3 -0.01 0.08 0.03 -0.04 1.46 1.52 2kq8A3 LYS 62 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.67 2kq8A3 LYS 62 HD3 -0.02 0.04 -0.05 -0.04 1.68 1.61 2kq8A3 LYS 62 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 2kq8A3 LYS 62 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.89 2kq8A3 LEU 63 H -0.02 0.17 0.09 -0.55 8.37 8.07 2kq8A3 LEU 63 HA 0.03 0.27 0.49 -0.75 4.35 4.38 2kq8A3 LEU 63 HB2 0.15 -0.00 0.17 -0.04 1.64 1.92 2kq8A3 LEU 63 HB3 -0.09 0.11 0.11 -0.04 1.64 1.72 2kq8A3 LEU 63 HG 0.04 -0.03 -0.16 -0.04 1.64 1.45 2kq8A3 LEU 63 HD13 0.05 0.03 -0.00 -0.04 0.93 0.97 2kq8A3 LEU 63 HD23 -0.01 -0.01 0.10 -0.04 0.89 0.93 2kq8A3 GLU 64 H -0.05 -0.00 -0.55 -0.55 8.60 7.45 2kq8A3 GLU 64 HA -0.04 0.16 0.59 -0.75 4.29 4.24 2kq8A3 GLU 64 HB2 -0.18 0.02 0.07 -0.04 2.09 1.96 2kq8A3 GLU 64 HB3 -0.08 0.01 0.04 -0.04 1.99 1.92 2kq8A3 GLU 64 HG2 -0.15 0.03 -0.03 -0.04 2.34 2.15 2kq8A3 GLU 64 HG3 -0.11 -0.14 -0.04 -0.04 2.34 2.01 2kq8A3 HIS 65 H 0.04 0.14 -0.35 -0.55 8.41 7.70 2kq8A3 HIS 65 HA -0.06 0.16 0.82 -0.75 4.63 4.81 2kq8A3 HIS 65 HB2 0.07 0.07 0.01 -0.04 3.26 3.36 2kq8A3 HIS 65 HB3 0.07 0.01 0.08 -0.04 3.20 3.32 2kq8A3 HIS 65 HD2 -0.00 0.07 0.05 -0.04 6.97 7.04 2kq8A3 HIS 65 HE1 0.02 -0.00 -0.02 -0.04 7.75 7.70 2kq8A3 HIS 66 H 0.12 0.08 0.09 -0.55 8.41 8.15 2kq8A3 HIS 66 HA -0.00 0.07 0.42 -0.75 4.63 4.36 2kq8A3 HIS 66 HB2 0.06 -0.02 0.11 -0.04 3.26 3.37 2kq8A3 HIS 66 HB3 0.06 0.03 -0.06 -0.04 3.20 3.19 2kq8A3 HIS 66 HD2 -0.05 0.01 0.02 -0.04 6.97 6.90 2kq8A3 HIS 66 HE1 0.02 0.00 0.01 -0.04 7.75 7.73 2kq8A3 HIS 67 H 0.07 0.09 0.15 -0.55 8.41 8.17 2kq8A3 HIS 67 HA 0.14 0.18 0.36 -0.75 4.63 4.55 2kq8A3 HIS 67 HB2 0.11 -0.07 0.22 -0.04 3.26 3.49 2kq8A3 HIS 67 HB3 0.09 -0.01 0.05 -0.04 3.20 3.29 2kq8A3 HIS 67 HD2 0.03 -0.09 0.04 -0.04 6.97 6.91 2kq8A3 HIS 67 HE1 0.01 0.23 0.16 -0.04 7.75 8.10 2kq8A3 HIS 68 H 0.28 0.31 0.26 -0.55 8.41 8.72 2kq8A3 HIS 68 HA 0.09 0.04 0.61 -0.75 4.63 4.62 2kq8A3 HIS 68 HB2 0.07 0.01 0.09 -0.04 3.26 3.40 2kq8A3 HIS 68 HB3 0.07 0.01 0.22 -0.04 3.20 3.45 2kq8A3 HIS 68 HD2 -0.02 -0.03 0.01 -0.04 6.97 6.89 2kq8A3 HIS 68 HE1 0.03 -0.05 -0.07 -0.04 7.75 7.62 2kq8A3 HIS 69 H 0.01 0.21 0.24 -0.55 8.41 8.32 2kq8A3 HIS 69 HA -0.05 0.16 0.79 -0.75 4.63 4.77 2kq8A3 HIS 69 HB2 -0.02 -0.06 0.06 -0.04 3.26 3.21 2kq8A3 HIS 69 HB3 0.01 0.04 0.02 -0.04 3.20 3.23 2kq8A3 HIS 69 HD2 0.03 0.15 0.14 -0.04 6.97 7.24 2kq8A3 HIS 69 HE1 -0.03 -0.01 -0.03 -0.04 7.75 7.64 2kq8A3 HIS 70 H 0.07 0.17 0.05 -0.55 8.41 8.16 2kq8A3 HIS 70 HA -0.23 0.25 0.71 -0.75 4.63 4.61 2kq8A3 HIS 70 HB2 -0.18 0.06 -0.23 -0.04 3.26 2.87 2kq8A3 HIS 70 HB3 -0.04 0.00 0.05 -0.04 3.20 3.16 2kq8A3 HIS 70 HD2 -0.02 0.04 -0.01 -0.04 6.97 6.94 2kq8A3 HIS 70 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71