============================================================================= 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 -0.254 11.806 -1.355 -99.200 -91.000 TYR 6 0.840 -5.104 15.110 -6.181 -99.200 -91.000 TYR 22 0.840 6.453 -3.345 -10.589 -99.200 -91.000 TRP 43 1.040 5.143 4.963 -3.001 -99.200 -91.000 TRP6 43 1.020 6.981 3.504 -3.221 -99.200 -91.000 TYR 48 0.840 -4.882 -7.629 -0.018 -99.200 -91.000 TYR 54 0.840 5.625 -0.309 2.008 -99.200 -91.000 TYR 59 0.840 -3.477 11.679 -9.917 -99.200 -91.000 HIS 65 0.900 -12.071 -8.305 -12.342 -99.200 -91.000 HIS 66 0.900 -8.994 -13.397 -11.516 -99.200 -91.000 HIS 67 0.900 -0.752 -8.992 -13.688 -99.200 -91.000 HIS 68 0.900 -1.141 -17.233 -13.784 -99.200 -91.000 HIS 69 0.900 5.451 -13.783 -12.625 -99.200 -91.000 HIS 70 0.900 4.116 -15.665 -19.724 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kq8A18 MET 1 HA 0.02 -0.06 0.25 -0.75 4.52 3.97 2kq8A18 MET 1 HB2 0.02 0.15 0.17 -0.04 2.15 2.46 2kq8A18 MET 1 HB3 0.03 -0.14 0.02 -0.04 2.03 1.90 2kq8A18 MET 1 HG2 0.02 0.24 -0.32 -0.04 2.63 2.54 2kq8A18 MET 1 HG3 0.02 -0.06 0.04 -0.04 2.56 2.52 2kq8A18 MET 1 HE3 0.03 0.02 0.03 -0.04 2.10 2.14 2kq8A18 ILE 2 H 0.02 0.12 -0.00 -0.55 8.25 7.84 2kq8A18 ILE 2 HA 0.02 -0.14 0.36 -0.75 4.18 3.67 2kq8A18 ILE 2 HB 0.01 0.33 0.28 -0.04 1.89 2.46 2kq8A18 ILE 2 HG12 0.01 0.06 -0.29 -0.04 1.49 1.23 2kq8A18 ILE 2 HG13 0.01 -0.01 -0.05 -0.04 1.21 1.11 2kq8A18 ILE 2 HG23 0.01 -0.03 -0.07 -0.04 0.93 0.80 2kq8A18 ILE 2 HD13 0.01 -0.02 0.03 -0.04 0.88 0.85 2kq8A18 GLY 3 H 0.02 0.00 0.08 -0.55 8.43 7.98 2kq8A18 GLY 3 HA2 0.01 -0.03 0.29 -0.51 4.01 3.77 2kq8A18 GLY 3 HA3 0.01 0.27 0.84 -0.51 4.01 4.63 2kq8A18 ASP 4 H 0.04 0.01 0.04 -0.55 8.40 7.94 2kq8A18 ASP 4 HA 0.09 0.10 0.23 -0.75 4.63 4.29 2kq8A18 ASP 4 HB2 0.10 -0.00 0.01 -0.04 2.71 2.78 2kq8A18 ASP 4 HB3 0.06 0.04 0.04 -0.04 2.70 2.79 2kq8A18 TYR 5 H 0.13 0.06 -0.09 -0.55 8.29 7.84 2kq8A18 TYR 5 HA 0.06 0.14 0.52 -0.75 4.56 4.53 2kq8A18 TYR 5 HB2 0.07 0.06 -0.50 -0.04 3.06 2.64 2kq8A18 TYR 5 HB3 0.08 0.07 -0.00 -0.04 2.98 3.09 2kq8A18 TYR 5 HD2 0.08 0.07 -0.21 -0.04 7.15 7.04 2kq8A18 TYR 5 HE2 0.02 -0.09 -0.04 -0.04 6.85 6.70 2kq8A18 TYR 6 H 0.27 0.08 0.04 -0.55 8.29 8.14 2kq8A18 TYR 6 HA 0.01 0.12 0.72 -0.75 4.56 4.64 2kq8A18 TYR 6 HB2 0.22 -0.04 -0.25 -0.04 3.06 2.96 2kq8A18 TYR 6 HB3 -0.08 0.31 0.30 -0.04 2.98 3.47 2kq8A18 TYR 6 HD2 -0.41 0.08 0.06 -0.04 7.15 6.84 2kq8A18 TYR 6 HE2 -0.12 -0.03 -0.00 -0.04 6.85 6.65 2kq8A18 ILE 7 H 0.11 0.40 0.13 -0.55 8.25 8.33 2kq8A18 ILE 7 HA 0.01 -0.23 0.38 -0.75 4.18 3.59 2kq8A18 ILE 7 HB -0.04 0.32 -0.03 -0.04 1.89 2.10 2kq8A18 ILE 7 HG12 0.03 -0.05 -0.03 -0.04 1.49 1.40 2kq8A18 ILE 7 HG13 0.06 -0.18 -0.21 -0.04 1.21 0.85 2kq8A18 ILE 7 HG23 -0.01 -0.02 -0.30 -0.04 0.93 0.56 2kq8A18 ILE 7 HD13 0.02 0.02 -0.09 -0.04 0.88 0.80 2kq8A18 ASN 8 H 0.02 0.21 0.16 -0.55 8.53 8.37 2kq8A18 ASN 8 HA -0.03 0.25 0.95 -0.75 4.76 5.18 2kq8A18 ASN 8 HB2 0.27 -0.03 -0.03 -0.04 2.88 3.05 2kq8A18 ASN 8 HB3 0.14 0.04 0.09 -0.04 2.79 3.02 2kq8A18 ASN 8 HD21 0.48 -0.03 -0.05 -0.04 7.03 7.39 2kq8A18 ASN 8 HD22 0.19 0.03 -0.03 -0.04 7.74 7.89 2kq8A18 ALA 9 H -0.04 0.30 -0.09 -0.55 8.40 8.02 2kq8A18 ALA 9 HA -0.02 0.07 0.36 -0.75 4.34 3.99 2kq8A18 ALA 9 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 2kq8A18 SER 10 H 0.02 0.37 0.50 -0.55 8.46 8.81 2kq8A18 SER 10 HA 0.01 0.11 0.39 -0.75 4.49 4.24 2kq8A18 SER 10 HB2 0.02 -0.21 0.22 -0.04 3.95 3.94 2kq8A18 SER 10 HB3 0.01 0.07 0.05 -0.04 3.93 4.03 2kq8A18 ALA 11 H 0.02 0.09 -0.02 -0.55 8.40 7.95 2kq8A18 ALA 11 HA 0.03 -0.14 -0.17 -0.75 4.34 3.30 2kq8A18 ALA 11 HB3 0.02 0.05 -0.07 -0.04 1.41 1.37 2kq8A18 LEU 12 H 0.02 0.11 0.06 -0.55 8.37 8.01 2kq8A18 LEU 12 HA 0.02 0.01 0.29 -0.75 4.35 3.92 2kq8A18 LEU 12 HB2 0.02 0.31 -0.24 -0.04 1.64 1.69 2kq8A18 LEU 12 HB3 0.02 -0.05 0.11 -0.04 1.64 1.68 2kq8A18 LEU 12 HG 0.02 -0.01 -0.21 -0.04 1.64 1.40 2kq8A18 LEU 12 HD13 0.01 0.04 -0.04 -0.04 0.93 0.90 2kq8A18 LEU 12 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.83 2kq8A18 ASN 13 H 0.02 0.01 -0.97 -0.55 8.53 7.04 2kq8A18 ASN 13 HA 0.02 0.16 0.82 -0.75 4.76 5.01 2kq8A18 ASN 13 HB2 0.02 -0.01 -0.17 -0.04 2.88 2.68 2kq8A18 ASN 13 HB3 0.03 -0.03 0.10 -0.04 2.79 2.85 2kq8A18 ASN 13 HD21 0.01 -0.07 -0.08 -0.04 7.03 6.85 2kq8A18 ASN 13 HD22 0.00 0.02 -0.09 -0.04 7.74 7.64 2kq8A18 VAL 14 H 0.00 0.06 -0.06 -0.55 8.24 7.69 2kq8A18 VAL 14 HA 0.00 0.17 0.38 -0.75 4.13 3.93 2kq8A18 VAL 14 HB -0.03 0.08 0.18 -0.04 2.12 2.31 2kq8A18 VAL 14 HG13 -0.02 -0.06 -0.14 -0.04 0.97 0.70 2kq8A18 VAL 14 HG23 0.01 -0.03 0.15 -0.04 0.95 1.04 2kq8A18 ARG 15 H -0.05 0.40 -0.49 -0.55 8.46 7.77 2kq8A18 ARG 15 HA -0.12 -0.47 0.13 -0.75 4.34 3.13 2kq8A18 ARG 15 HB2 -0.05 0.03 -0.21 -0.04 1.90 1.63 2kq8A18 ARG 15 HB3 -0.03 0.34 0.12 -0.04 1.80 2.20 2kq8A18 ARG 15 HG2 -0.08 0.06 -0.08 -0.04 1.67 1.52 2kq8A18 ARG 15 HG3 -0.12 -0.12 -0.09 -0.04 1.67 1.30 2kq8A18 ARG 15 HD2 0.01 0.10 -0.19 -0.04 3.22 3.10 2kq8A18 ARG 15 HD3 -0.01 -0.04 -0.15 -0.04 3.22 2.98 2kq8A18 SER 16 H -0.10 0.10 -0.52 -0.55 8.46 7.40 2kq8A18 SER 16 HA -0.10 0.13 0.09 -0.75 4.49 3.86 2kq8A18 SER 16 HB2 -0.04 0.08 0.09 -0.04 3.95 4.04 2kq8A18 SER 16 HB3 -0.11 -0.03 -0.23 -0.04 3.93 3.52 2kq8A18 GLY 17 H -0.05 -0.05 -0.74 -0.55 8.43 7.05 2kq8A18 GLY 17 HA2 -0.05 0.18 0.48 -0.51 4.01 4.12 2kq8A18 GLY 17 HA3 -0.03 0.04 0.20 -0.51 4.01 3.71 2kq8A18 GLU 18 H -0.07 -0.01 -0.47 -0.55 8.60 7.51 2kq8A18 GLU 18 HA -0.01 0.19 0.61 -0.75 4.29 4.32 2kq8A18 GLU 18 HB2 -0.01 0.16 -0.09 -0.04 2.09 2.11 2kq8A18 GLU 18 HB3 -0.06 -0.11 0.15 -0.04 1.99 1.93 2kq8A18 GLU 18 HG2 0.03 0.02 0.05 -0.04 2.34 2.40 2kq8A18 GLU 18 HG3 -0.06 -0.18 -0.06 -0.04 2.34 2.00 2kq8A18 GLY 19 H -0.02 0.38 0.07 -0.55 8.43 8.31 2kq8A18 GLY 19 HA2 -1.03 0.01 0.24 -0.51 4.01 2.72 2kq8A18 GLY 19 HA3 -0.55 0.23 0.49 -0.51 4.01 3.67 2kq8A18 THR 20 H -0.67 0.15 0.14 -0.55 8.28 7.35 2kq8A18 THR 20 HA -0.05 0.17 0.61 -0.75 4.39 4.37 2kq8A18 THR 20 HB 0.41 0.01 0.08 -0.04 4.32 4.77 2kq8A18 THR 20 HG23 0.01 0.00 0.02 -0.04 1.22 1.21 2kq8A18 ASN 21 H -0.28 0.09 -0.02 -0.55 8.53 7.78 2kq8A18 ASN 21 HA -0.47 0.24 0.96 -0.75 4.76 4.74 2kq8A18 ASN 21 HB2 -0.11 0.08 -0.05 -0.04 2.88 2.75 2kq8A18 ASN 21 HB3 -0.11 -0.02 0.13 -0.04 2.79 2.75 2kq8A18 ASN 21 HD21 -0.05 0.05 -0.00 -0.04 7.03 6.99 2kq8A18 ASN 21 HD22 -0.07 0.04 -0.02 -0.04 7.74 7.66 2kq8A18 TYR 22 H -0.36 0.22 0.11 -0.55 8.29 7.71 2kq8A18 TYR 22 HA -0.11 0.35 0.68 -0.75 4.56 4.72 2kq8A18 TYR 22 HB2 -0.07 -0.02 0.02 -0.04 3.06 2.95 2kq8A18 TYR 22 HB3 -0.10 0.10 0.12 -0.04 2.98 3.06 2kq8A18 TYR 22 HD2 -0.05 0.06 -0.16 -0.04 7.15 6.96 2kq8A18 TYR 22 HE2 -0.02 0.04 -0.05 -0.04 6.85 6.77 2kq8A18 ARG 23 H -0.09 0.02 -0.23 -0.55 8.46 7.61 2kq8A18 ARG 23 HA -0.08 0.26 0.86 -0.75 4.34 4.64 2kq8A18 ARG 23 HB2 -0.07 -0.01 -0.05 -0.04 1.90 1.74 2kq8A18 ARG 23 HB3 -0.07 0.02 -0.03 -0.04 1.80 1.68 2kq8A18 ARG 23 HG2 -0.06 0.01 0.13 -0.04 1.67 1.71 2kq8A18 ARG 23 HG3 -0.08 0.01 0.05 -0.04 1.67 1.61 2kq8A18 ARG 23 HD2 -0.11 -0.00 -0.01 -0.04 3.22 3.06 2kq8A18 ARG 23 HD3 -0.07 0.02 -0.02 -0.04 3.22 3.11 2kq8A18 ILE 24 H -0.09 0.12 -0.23 -0.55 8.25 7.51 2kq8A18 ILE 24 HA -0.08 0.20 0.43 -0.75 4.18 3.97 2kq8A18 ILE 24 HB -0.09 -0.03 0.20 -0.04 1.89 1.93 2kq8A18 ILE 24 HG12 -0.07 -0.08 0.17 -0.04 1.49 1.48 2kq8A18 ILE 24 HG13 -0.11 -0.08 -0.01 -0.04 1.21 0.97 2kq8A18 ILE 24 HG23 -0.04 -0.00 0.01 -0.04 0.93 0.86 2kq8A18 ILE 24 HD13 -0.13 -0.01 0.00 -0.04 0.88 0.70 2kq8A18 ILE 25 H -0.13 0.02 -0.58 -0.55 8.25 7.01 2kq8A18 ILE 25 HA -0.20 0.03 0.04 -0.75 4.18 3.29 2kq8A18 ILE 25 HB -0.61 0.16 -0.03 -0.04 1.89 1.37 2kq8A18 ILE 25 HG12 -0.28 0.01 -0.17 -0.04 1.49 1.02 2kq8A18 ILE 25 HG13 -0.19 0.00 -0.58 -0.04 1.21 0.40 2kq8A18 ILE 25 HG23 -0.69 -0.08 0.04 -0.04 0.93 0.17 2kq8A18 ILE 25 HD13 -0.21 0.04 -0.19 -0.04 0.88 0.47 2kq8A18 GLY 26 H -0.23 0.20 0.07 -0.55 8.43 7.93 2kq8A18 GLY 26 HA2 -0.09 0.20 0.15 -0.51 4.01 3.76 2kq8A18 GLY 26 HA3 -0.09 -0.02 0.53 -0.51 4.01 3.92 2kq8A18 ALA 27 H -0.14 0.34 0.11 -0.55 8.40 8.16 2kq8A18 ALA 27 HA 0.02 0.15 0.41 -0.75 4.34 4.17 2kq8A18 ALA 27 HB3 -0.02 -0.00 -0.31 -0.04 1.41 1.03 2kq8A18 LEU 28 H 0.05 0.73 0.19 -0.55 8.37 8.80 2kq8A18 LEU 28 HA 0.14 0.17 0.71 -0.75 4.35 4.62 2kq8A18 LEU 28 HB2 0.04 0.41 0.14 -0.04 1.64 2.19 2kq8A18 LEU 28 HB3 0.11 -0.12 -0.05 -0.04 1.64 1.54 2kq8A18 LEU 28 HG 0.03 0.05 0.22 -0.04 1.64 1.90 2kq8A18 LEU 28 HD13 0.01 0.00 0.19 -0.04 0.93 1.09 2kq8A18 LEU 28 HD23 0.05 -0.03 -0.05 -0.04 0.89 0.82 2kq8A18 PRO 29 HA 0.01 0.08 0.31 -0.51 4.44 4.33 2kq8A18 PRO 29 HB2 0.02 0.07 0.25 -0.04 2.28 2.58 2kq8A18 PRO 29 HB3 0.03 0.01 0.08 -0.04 2.02 2.09 2kq8A18 PRO 29 HG2 0.03 0.08 0.05 -0.04 2.03 2.16 2kq8A18 PRO 29 HG3 0.03 -0.03 -0.03 -0.04 2.03 1.96 2kq8A18 PRO 29 HD2 0.05 0.17 -0.12 -0.04 3.68 3.74 2kq8A18 PRO 29 HD3 0.06 0.10 -0.61 -0.04 3.65 3.16 2kq8A18 GLN 30 H 0.00 0.54 0.20 -0.55 8.47 8.67 2kq8A18 GLN 30 HA -0.01 -0.05 0.43 -0.75 4.36 3.97 2kq8A18 GLN 30 HB2 -0.03 -0.03 -0.12 -0.04 2.15 1.92 2kq8A18 GLN 30 HB3 -0.05 0.22 0.12 -0.04 2.02 2.28 2kq8A18 GLN 30 HG2 -0.02 0.02 -0.15 -0.04 2.40 2.21 2kq8A18 GLN 30 HG3 -0.02 -0.05 0.03 -0.04 2.39 2.31 2kq8A18 GLN 30 HE21 -0.04 0.03 -0.03 -0.04 6.97 6.88 2kq8A18 GLN 30 HE22 -0.05 -0.02 -0.02 -0.04 7.69 7.57 2kq8A18 GLY 31 H -0.01 0.13 0.09 -0.55 8.43 8.10 2kq8A18 GLY 31 HA2 -0.00 0.00 0.32 -0.51 4.01 3.82 2kq8A18 GLY 31 HA3 -0.00 0.27 0.84 -0.51 4.01 4.61 2kq8A18 GLN 32 H 0.01 0.12 -0.22 -0.55 8.47 7.83 2kq8A18 GLN 32 HA -0.02 0.14 0.64 -0.75 4.36 4.36 2kq8A18 GLN 32 HB2 0.03 0.13 -0.22 -0.04 2.15 2.04 2kq8A18 GLN 32 HB3 0.06 -0.04 -0.12 -0.04 2.02 1.88 2kq8A18 GLN 32 HG2 -0.01 0.02 -0.06 -0.04 2.40 2.31 2kq8A18 GLN 32 HG3 -0.08 -0.07 -0.26 -0.04 2.39 1.94 2kq8A18 GLN 32 HE21 -0.22 0.00 0.00 -0.04 6.97 6.72 2kq8A18 GLN 32 HE22 -0.62 -0.04 -0.02 -0.04 7.69 6.96 2kq8A18 LYS 33 H -0.04 0.22 0.02 -0.55 8.42 8.06 2kq8A18 LYS 33 HA -0.01 0.21 0.99 -0.75 4.32 4.76 2kq8A18 LYS 33 HB2 -0.02 -0.01 0.18 -0.04 1.87 1.97 2kq8A18 LYS 33 HB3 -0.01 0.07 0.08 -0.04 1.79 1.89 2kq8A18 LYS 33 HG2 -0.01 0.10 -0.09 -0.04 1.46 1.42 2kq8A18 LYS 33 HG3 -0.01 -0.10 -0.28 -0.04 1.46 1.02 2kq8A18 LYS 33 HD2 -0.01 0.04 0.00 -0.04 1.69 1.68 2kq8A18 LYS 33 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.58 2kq8A18 LYS 33 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 2kq8A18 LYS 33 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 2kq8A18 VAL 34 H -0.02 0.13 -0.01 -0.55 8.24 7.79 2kq8A18 VAL 34 HA -0.07 0.23 0.90 -0.75 4.13 4.44 2kq8A18 VAL 34 HB -0.06 0.01 0.14 -0.04 2.12 2.16 2kq8A18 VAL 34 HG13 -0.37 -0.00 -0.04 -0.04 0.97 0.52 2kq8A18 VAL 34 HG23 0.09 -0.01 -0.20 -0.04 0.95 0.78 2kq8A18 GLN 35 H -0.02 0.22 0.16 -0.55 8.47 8.28 2kq8A18 GLN 35 HA 0.01 0.16 0.85 -0.75 4.36 4.63 2kq8A18 GLN 35 HB2 -0.01 -0.00 -0.22 -0.04 2.15 1.88 2kq8A18 GLN 35 HB3 -0.00 0.03 -0.11 -0.04 2.02 1.89 2kq8A18 GLN 35 HG2 0.00 0.03 -0.05 -0.04 2.40 2.34 2kq8A18 GLN 35 HG3 0.01 0.01 0.02 -0.04 2.39 2.39 2kq8A18 GLN 35 HE21 0.01 -0.16 0.12 -0.04 6.97 6.91 2kq8A18 GLN 35 HE22 0.01 0.01 0.06 -0.04 7.69 7.72 2kq8A18 VAL 36 H 0.02 0.16 0.07 -0.55 8.24 7.94 2kq8A18 VAL 36 HA 0.02 0.06 0.62 -0.75 4.13 4.09 2kq8A18 VAL 36 HB 0.03 0.02 0.09 -0.04 2.12 2.22 2kq8A18 VAL 36 HG13 0.05 0.01 -0.26 -0.04 0.97 0.73 2kq8A18 VAL 36 HG23 0.03 -0.01 -0.07 -0.04 0.95 0.86 2kq8A18 ILE 37 H 0.02 0.22 0.28 -0.55 8.25 8.21 2kq8A18 ILE 37 HA 0.02 0.10 0.45 -0.75 4.18 3.99 2kq8A18 ILE 37 HB 0.02 0.01 0.21 -0.04 1.89 2.09 2kq8A18 ILE 37 HG12 0.00 -0.02 0.05 -0.04 1.49 1.48 2kq8A18 ILE 37 HG13 0.00 0.02 0.04 -0.04 1.21 1.23 2kq8A18 ILE 37 HG23 0.02 -0.00 -0.05 -0.04 0.93 0.86 2kq8A18 ILE 37 HD13 -0.00 -0.02 0.19 -0.04 0.88 1.01 2kq8A18 SER 38 H 0.04 0.25 0.20 -0.55 8.46 8.40 2kq8A18 SER 38 HA 0.06 0.13 0.45 -0.75 4.49 4.38 2kq8A18 SER 38 HB2 0.04 0.20 -0.20 -0.04 3.95 3.95 2kq8A18 SER 38 HB3 0.05 -0.07 -0.09 -0.04 3.93 3.78 2kq8A18 GLU 39 H 0.09 0.26 0.19 -0.55 8.60 8.59 2kq8A18 GLU 39 HA 0.15 0.04 1.12 -0.75 4.29 4.84 2kq8A18 GLU 39 HB2 0.22 -0.04 -0.07 -0.04 2.09 2.15 2kq8A18 GLU 39 HB3 0.16 -0.08 -0.10 -0.04 1.99 1.93 2kq8A18 GLU 39 HG2 0.22 0.25 0.02 -0.04 2.34 2.80 2kq8A18 GLU 39 HG3 0.12 -0.06 0.07 -0.04 2.34 2.43 2kq8A18 ASN 40 H 0.18 0.85 0.22 -0.55 8.53 9.23 2kq8A18 ASN 40 HA 0.09 -0.00 0.40 -0.75 4.76 4.49 2kq8A18 ASN 40 HB2 0.08 0.24 0.09 -0.04 2.88 3.24 2kq8A18 ASN 40 HB3 0.10 -0.03 -0.02 -0.04 2.79 2.79 2kq8A18 ASN 40 HD21 0.04 0.08 0.12 -0.04 7.03 7.22 2kq8A18 ASN 40 HD22 0.02 -0.01 0.02 -0.04 7.74 7.72 2kq8A18 SER 41 H 0.06 0.19 0.14 -0.55 8.46 8.31 2kq8A18 SER 41 HA -0.02 0.07 0.34 -0.75 4.49 4.13 2kq8A18 SER 41 HB2 -0.06 -0.00 -0.18 -0.04 3.95 3.67 2kq8A18 SER 41 HB3 -0.13 0.20 0.11 -0.04 3.93 4.06 2kq8A18 GLY 42 H 0.19 0.07 -0.19 -0.55 8.43 7.96 2kq8A18 GLY 42 HA2 0.20 0.01 0.32 -0.51 4.01 4.03 2kq8A18 GLY 42 HA3 -0.02 0.21 0.71 -0.51 4.01 4.40 2kq8A18 TRP 43 H 0.10 0.34 -0.59 -0.55 7.97 7.27 2kq8A18 TRP 43 HA -0.02 0.18 0.97 -0.75 4.62 5.00 2kq8A18 TRP 43 HB2 0.03 0.10 0.01 -0.04 3.23 3.33 2kq8A18 TRP 43 HB3 0.12 -0.04 0.04 -0.04 3.23 3.31 2kq8A18 TRP 43 HD1 -0.04 -0.06 -0.42 -0.04 7.22 6.65 2kq8A18 TRP 43 HE1 -0.01 -0.00 -0.13 -0.04 10.20 10.02 2kq8A18 TRP 43 HE3 -0.20 0.04 -0.05 -0.04 7.59 7.35 2kq8A18 TRP 43 HZ2 -0.01 0.05 -0.13 -0.04 7.44 7.31 2kq8A18 TRP 43 HZ3 -0.16 0.03 -0.00 -0.04 7.13 6.95 2kq8A18 TRP 43 HH2 -0.05 0.04 -0.05 -0.04 7.19 7.09 2kq8A18 SER 44 H 0.20 0.44 0.37 -0.55 8.46 8.91 2kq8A18 SER 44 HA 0.17 0.11 1.14 -0.75 4.49 5.15 2kq8A18 SER 44 HB2 0.10 -0.03 -0.06 -0.04 3.95 3.91 2kq8A18 SER 44 HB3 0.06 -0.07 0.03 -0.04 3.93 3.91 2kq8A18 LYS 45 H 0.12 0.58 0.39 -0.55 8.42 8.95 2kq8A18 LYS 45 HA -0.11 0.21 0.84 -0.75 4.32 4.51 2kq8A18 LYS 45 HB2 0.16 -0.00 0.07 -0.04 1.87 2.05 2kq8A18 LYS 45 HB3 0.04 -0.04 0.12 -0.04 1.79 1.87 2kq8A18 LYS 45 HG2 -0.05 -0.03 -0.10 -0.04 1.46 1.25 2kq8A18 LYS 45 HG3 -0.16 0.05 0.05 -0.04 1.46 1.36 2kq8A18 LYS 45 HD2 0.09 -0.01 -0.05 -0.04 1.69 1.68 2kq8A18 LYS 45 HD3 0.15 -0.01 -0.05 -0.04 1.68 1.74 2kq8A18 LYS 45 HE2 0.56 -0.00 -0.07 -0.04 2.99 3.43 2kq8A18 LYS 45 HE3 0.22 -0.00 -0.08 -0.04 2.99 3.08 2kq8A18 ILE 46 H -0.23 0.61 0.38 -0.55 8.25 8.45 2kq8A18 ILE 46 HA -0.02 0.12 0.92 -0.75 4.18 4.45 2kq8A18 ILE 46 HB 0.05 0.01 -0.12 -0.04 1.89 1.79 2kq8A18 ILE 46 HG12 -0.10 0.14 -0.18 -0.04 1.49 1.31 2kq8A18 ILE 46 HG13 -0.09 -0.10 0.02 -0.04 1.21 1.00 2kq8A18 ILE 46 HG23 0.02 -0.01 -0.27 -0.04 0.93 0.63 2kq8A18 ILE 46 HD13 -0.04 0.01 -0.22 -0.04 0.88 0.59 2kq8A18 ASN 47 H -0.01 0.21 0.16 -0.55 8.53 8.34 2kq8A18 ASN 47 HA -0.02 0.30 1.04 -0.75 4.76 5.33 2kq8A18 ASN 47 HB2 -0.03 0.02 -0.01 -0.04 2.88 2.82 2kq8A18 ASN 47 HB3 -0.03 -0.02 0.16 -0.04 2.79 2.86 2kq8A18 ASN 47 HD21 -0.02 0.00 -0.16 -0.04 7.03 6.81 2kq8A18 ASN 47 HD22 -0.01 0.05 -0.26 -0.04 7.74 7.48 2kq8A18 TYR 48 H 0.07 0.97 0.23 -0.55 8.29 9.01 2kq8A18 TYR 48 HA -0.03 0.12 0.98 -0.75 4.56 4.88 2kq8A18 TYR 48 HB2 -0.05 -0.02 -0.14 -0.04 3.06 2.81 2kq8A18 TYR 48 HB3 -0.04 0.07 0.04 -0.04 2.98 3.01 2kq8A18 TYR 48 HD2 -0.03 -0.01 -0.19 -0.04 7.15 6.88 2kq8A18 TYR 48 HE2 -0.02 0.01 -0.08 -0.04 6.85 6.72 2kq8A18 ASN 49 H -0.16 0.21 0.11 -0.55 8.53 8.15 2kq8A18 ASN 49 HA -0.04 0.05 0.32 -0.75 4.76 4.34 2kq8A18 ASN 49 HB2 0.11 -0.03 -0.15 -0.04 2.88 2.76 2kq8A18 ASN 49 HB3 0.10 0.16 0.01 -0.04 2.79 3.02 2kq8A18 ASN 49 HD21 0.03 0.02 0.15 -0.04 7.03 7.19 2kq8A18 ASN 49 HD22 0.02 -0.00 0.06 -0.04 7.74 7.78 2kq8A18 GLY 50 H -0.01 0.03 -0.39 -0.55 8.43 7.51 2kq8A18 GLY 50 HA2 -0.01 -0.01 0.23 -0.51 4.01 3.70 2kq8A18 GLY 50 HA3 -0.00 0.17 0.51 -0.51 4.01 4.18 2kq8A18 GLN 51 H 0.03 0.37 -0.45 -0.55 8.47 7.87 2kq8A18 GLN 51 HA 0.00 0.20 0.95 -0.75 4.36 4.76 2kq8A18 GLN 51 HB2 -0.00 -0.03 0.07 -0.04 2.15 2.15 2kq8A18 GLN 51 HB3 0.01 0.03 -0.08 -0.04 2.02 1.94 2kq8A18 GLN 51 HG2 0.05 0.38 0.07 -0.04 2.40 2.86 2kq8A18 GLN 51 HG3 0.01 -0.04 -0.20 -0.04 2.39 2.12 2kq8A18 GLN 51 HE21 -0.02 -0.00 -0.03 -0.04 6.97 6.87 2kq8A18 GLN 51 HE22 -0.02 -0.01 -0.06 -0.04 7.69 7.56 2kq8A18 THR 52 H -0.02 0.16 0.17 -0.55 8.28 8.04 2kq8A18 THR 52 HA -0.10 0.23 0.96 -0.75 4.39 4.73 2kq8A18 THR 52 HB -0.04 -0.03 0.14 -0.04 4.32 4.34 2kq8A18 THR 52 HG23 -0.29 0.02 -0.03 -0.04 1.22 0.88 2kq8A18 GLY 53 H -0.20 0.74 0.46 -0.55 8.43 8.88 2kq8A18 GLY 53 HA2 -0.15 0.10 1.01 -0.51 4.01 4.46 2kq8A18 GLY 53 HA3 -0.15 0.20 0.35 -0.51 4.01 3.91 2kq8A18 TYR 54 H -0.08 0.20 0.24 -0.55 8.29 8.10 2kq8A18 TYR 54 HA -0.04 0.41 0.91 -0.75 4.56 5.09 2kq8A18 TYR 54 HB2 -0.21 -0.13 0.11 -0.04 3.06 2.78 2kq8A18 TYR 54 HB3 0.06 -0.01 0.03 -0.04 2.98 3.02 2kq8A18 TYR 54 HD2 0.10 -0.03 -0.14 -0.04 7.15 7.04 2kq8A18 TYR 54 HE2 0.08 0.01 -0.09 -0.04 6.85 6.80 2kq8A18 ILE 55 H -0.03 0.32 0.32 -0.55 8.25 8.32 2kq8A18 ILE 55 HA -0.40 0.48 1.06 -0.75 4.18 4.57 2kq8A18 ILE 55 HB -0.11 0.03 0.05 -0.04 1.89 1.83 2kq8A18 ILE 55 HG12 -0.04 -0.04 -0.06 -0.04 1.49 1.30 2kq8A18 ILE 55 HG13 -0.05 0.06 0.01 -0.04 1.21 1.19 2kq8A18 ILE 55 HG23 -0.12 -0.01 -0.08 -0.04 0.93 0.67 2kq8A18 ILE 55 HD13 -0.00 -0.03 -0.22 -0.04 0.88 0.59 2kq8A18 GLY 56 H -0.26 0.47 0.20 -0.55 8.43 8.30 2kq8A18 GLY 56 HA2 0.20 0.11 0.62 -0.51 4.01 4.43 2kq8A18 GLY 56 HA3 0.02 0.04 0.35 -0.51 4.01 3.91 2kq8A18 THR 57 H -0.01 0.61 0.38 -0.55 8.28 8.71 2kq8A18 THR 57 HA -0.04 0.04 0.26 -0.75 4.39 3.89 2kq8A18 THR 57 HB -0.43 0.05 -0.12 -0.04 4.32 3.79 2kq8A18 THR 57 HG23 0.09 -0.02 -0.11 -0.04 1.22 1.13 2kq8A18 ARG 58 H -0.19 0.06 -0.45 -0.55 8.46 7.33 2kq8A18 ARG 58 HA -0.14 0.08 0.35 -0.75 4.34 3.87 2kq8A18 ARG 58 HB2 0.16 -0.04 0.03 -0.04 1.90 2.02 2kq8A18 ARG 58 HB3 0.17 0.06 -0.01 -0.04 1.80 1.97 2kq8A18 ARG 58 HG2 -0.08 0.04 0.01 -0.04 1.67 1.60 2kq8A18 ARG 58 HG3 -0.13 -0.05 0.04 -0.04 1.67 1.49 2kq8A18 ARG 58 HD2 0.11 -0.00 -0.01 -0.04 3.22 3.28 2kq8A18 ARG 58 HD3 0.11 0.03 -0.02 -0.04 3.22 3.30 2kq8A18 TYR 59 H 0.18 0.20 -0.16 -0.55 8.29 7.96 2kq8A18 TYR 59 HA 0.13 0.08 0.78 -0.75 4.56 4.80 2kq8A18 TYR 59 HB2 0.04 -0.01 0.03 -0.04 3.06 3.08 2kq8A18 TYR 59 HB3 0.06 0.02 -0.11 -0.04 2.98 2.91 2kq8A18 TYR 59 HD2 0.07 -0.09 -0.24 -0.04 7.15 6.85 2kq8A18 TYR 59 HE2 0.05 0.00 -0.08 -0.04 6.85 6.78 2kq8A18 LEU 60 H 0.07 0.00 0.11 -0.55 8.37 8.01 2kq8A18 LEU 60 HA 0.06 0.25 0.99 -0.75 4.35 4.89 2kq8A18 LEU 60 HB2 0.03 -0.04 0.13 -0.04 1.64 1.72 2kq8A18 LEU 60 HB3 0.03 -0.18 0.07 -0.04 1.64 1.52 2kq8A18 LEU 60 HG 0.03 0.03 -0.26 -0.04 1.64 1.39 2kq8A18 LEU 60 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.85 2kq8A18 LEU 60 HD23 0.01 0.05 -0.08 -0.04 0.89 0.82 2kq8A18 SER 61 H 0.04 0.28 0.16 -0.55 8.46 8.40 2kq8A18 SER 61 HA 0.05 0.08 0.89 -0.75 4.49 4.75 2kq8A18 SER 61 HB2 0.09 0.02 -0.29 -0.04 3.95 3.73 2kq8A18 SER 61 HB3 0.05 0.05 -0.15 -0.04 3.93 3.85 2kq8A18 LYS 62 H 0.03 0.16 0.12 -0.55 8.42 8.18 2kq8A18 LYS 62 HA 0.03 0.02 0.47 -0.75 4.32 4.08 2kq8A18 LYS 62 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 2kq8A18 LYS 62 HB3 0.03 0.02 0.15 -0.04 1.79 1.94 2kq8A18 LYS 62 HG2 0.05 0.09 -0.44 -0.04 1.46 1.12 2kq8A18 LYS 62 HG3 0.04 0.00 -0.08 -0.04 1.46 1.38 2kq8A18 LYS 62 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 2kq8A18 LYS 62 HD3 0.03 0.00 -0.07 -0.04 1.68 1.61 2kq8A18 LYS 62 HE2 0.09 0.03 -0.19 -0.04 2.99 2.88 2kq8A18 LYS 62 HE3 0.04 0.00 -0.10 -0.04 2.99 2.89 2kq8A18 LEU 63 H 0.03 0.37 0.09 -0.55 8.37 8.31 2kq8A18 LEU 63 HA 0.02 0.14 0.88 -0.75 4.35 4.64 2kq8A18 LEU 63 HB2 0.01 0.26 0.33 -0.04 1.64 2.21 2kq8A18 LEU 63 HB3 0.02 0.00 0.06 -0.04 1.64 1.69 2kq8A18 LEU 63 HG 0.01 -0.00 -0.02 -0.04 1.64 1.59 2kq8A18 LEU 63 HD13 0.01 -0.07 -0.23 -0.04 0.93 0.61 2kq8A18 LEU 63 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 2kq8A18 GLU 64 H 0.04 0.39 0.27 -0.55 8.60 8.75 2kq8A18 GLU 64 HA 0.07 0.12 0.63 -0.75 4.29 4.35 2kq8A18 GLU 64 HB2 -0.01 -0.09 0.15 -0.04 2.09 2.10 2kq8A18 GLU 64 HB3 0.02 0.15 -0.06 -0.04 1.99 2.05 2kq8A18 GLU 64 HG2 0.05 -0.05 -0.13 -0.04 2.34 2.17 2kq8A18 GLU 64 HG3 0.06 -0.03 -0.17 -0.04 2.34 2.17 2kq8A18 HIS 65 H -0.13 0.17 0.17 -0.55 8.41 8.07 2kq8A18 HIS 65 HA -0.02 0.21 0.89 -0.75 4.63 4.95 2kq8A18 HIS 65 HB2 -0.06 0.09 0.21 -0.04 3.26 3.46 2kq8A18 HIS 65 HB3 -0.01 -0.01 -0.05 -0.04 3.20 3.09 2kq8A18 HIS 65 HD2 -0.07 0.01 -0.03 -0.04 6.97 6.84 2kq8A18 HIS 65 HE1 0.03 0.00 -0.01 -0.04 7.75 7.73 2kq8A18 HIS 66 H -0.06 0.13 0.05 -0.55 8.41 7.98 2kq8A18 HIS 66 HA 0.01 0.04 0.43 -0.75 4.63 4.36 2kq8A18 HIS 66 HB2 -0.31 -0.06 -0.20 -0.04 3.26 2.65 2kq8A18 HIS 66 HB3 -0.10 0.05 -0.09 -0.04 3.20 3.02 2kq8A18 HIS 66 HD2 0.05 -0.16 0.07 -0.04 6.97 6.88 2kq8A18 HIS 66 HE1 0.05 -0.01 0.01 -0.04 7.75 7.75 2kq8A18 HIS 67 H 0.28 0.05 0.02 -0.55 8.41 8.22 2kq8A18 HIS 67 HA 0.04 0.24 0.92 -0.75 4.63 5.07 2kq8A18 HIS 67 HB2 0.03 0.02 -0.19 -0.04 3.26 3.08 2kq8A18 HIS 67 HB3 0.06 -0.17 0.07 -0.04 3.20 3.12 2kq8A18 HIS 67 HD2 0.04 -0.02 -0.63 -0.04 6.97 6.32 2kq8A18 HIS 67 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.66 2kq8A18 HIS 68 H 0.28 0.01 0.08 -0.55 8.41 8.24 2kq8A18 HIS 68 HA 0.13 -0.05 0.40 -0.75 4.63 4.36 2kq8A18 HIS 68 HB2 0.02 -0.06 -0.02 -0.04 3.26 3.16 2kq8A18 HIS 68 HB3 -0.01 0.32 0.35 -0.04 3.20 3.81 2kq8A18 HIS 68 HD2 0.03 -0.04 -0.28 -0.04 6.97 6.63 2kq8A18 HIS 68 HE1 0.04 -0.03 -0.00 -0.04 7.75 7.71 2kq8A18 HIS 69 H -0.12 0.08 0.10 -0.55 8.41 7.93 2kq8A18 HIS 69 HA 0.08 0.09 0.54 -0.75 4.63 4.58 2kq8A18 HIS 69 HB2 -0.04 -0.00 0.08 -0.04 3.26 3.26 2kq8A18 HIS 69 HB3 -0.15 -0.02 0.16 -0.04 3.20 3.15 2kq8A18 HIS 69 HD2 -0.08 -0.05 -0.12 -0.04 6.97 6.66 2kq8A18 HIS 69 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.68 2kq8A18 HIS 70 H -0.17 0.16 0.10 -0.55 8.41 7.96 2kq8A18 HIS 70 HA -0.07 0.14 0.27 -0.75 4.63 4.21 2kq8A18 HIS 70 HB2 -0.08 0.08 0.06 -0.04 3.26 3.29 2kq8A18 HIS 70 HB3 -0.18 -0.02 0.10 -0.04 3.20 3.06 2kq8A18 HIS 70 HD2 0.00 0.02 0.02 -0.04 6.97 6.96 2kq8A18 HIS 70 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.68