============================================================================= 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 -9.939 6.169 -18.780 -99.200 -91.000 TYR 6 0.840 -12.265 10.807 -11.498 -99.200 -91.000 TYR 22 0.840 6.210 -4.479 -12.594 -99.200 -91.000 TRP 43 1.040 5.048 5.053 -2.690 -99.200 -91.000 TRP6 43 1.020 6.544 3.260 -3.042 -99.200 -91.000 TYR 48 0.840 -2.527 -6.270 -2.312 -99.200 -91.000 TYR 54 0.840 5.843 0.818 3.025 -99.200 -91.000 TYR 59 0.840 -3.141 6.746 -11.506 -99.200 -91.000 HIS 65 0.900 -21.083 -1.495 1.280 -99.200 -91.000 HIS 66 0.900 -21.791 -3.012 -5.681 -99.200 -91.000 HIS 67 0.900 -24.713 3.328 -0.902 -99.200 -91.000 HIS 68 0.900 -30.400 -3.900 -4.567 -99.200 -91.000 HIS 69 0.900 -25.507 -0.463 -10.425 -99.200 -91.000 HIS 70 0.900 -28.692 -5.871 -11.447 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kq8A6 MET 1 HA -0.00 -0.08 0.24 -0.75 4.52 3.91 2kq8A6 MET 1 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.14 2kq8A6 MET 1 HB3 -0.01 -0.03 0.05 -0.04 2.03 2.00 2kq8A6 MET 1 HG2 -0.00 -0.01 -0.33 -0.04 2.63 2.25 2kq8A6 MET 1 HG3 0.00 0.01 -0.02 -0.04 2.56 2.52 2kq8A6 MET 1 HE3 0.01 -0.00 -0.06 -0.04 2.10 2.00 2kq8A6 ILE 2 H -0.01 0.16 0.14 -0.55 8.25 7.99 2kq8A6 ILE 2 HA -0.06 0.17 0.93 -0.75 4.18 4.47 2kq8A6 ILE 2 HB -0.18 -0.06 0.03 -0.04 1.89 1.63 2kq8A6 ILE 2 HG12 -0.00 -0.00 0.04 -0.04 1.49 1.48 2kq8A6 ILE 2 HG13 0.03 -0.01 -0.11 -0.04 1.21 1.08 2kq8A6 ILE 2 HG23 -0.07 0.03 -0.13 -0.04 0.93 0.71 2kq8A6 ILE 2 HD13 0.02 0.01 -0.04 -0.04 0.88 0.82 2kq8A6 GLY 3 H -0.14 -0.02 0.16 -0.55 8.43 7.87 2kq8A6 GLY 3 HA2 0.14 0.07 0.31 -0.51 4.01 4.03 2kq8A6 GLY 3 HA3 0.05 0.13 0.40 -0.51 4.01 4.08 2kq8A6 ASP 4 H -0.08 -0.02 0.14 -0.55 8.40 7.89 2kq8A6 ASP 4 HA 0.11 0.18 0.75 -0.75 4.63 4.91 2kq8A6 ASP 4 HB2 0.11 0.02 0.25 -0.04 2.71 3.05 2kq8A6 ASP 4 HB3 0.35 -0.00 0.12 -0.04 2.70 3.13 2kq8A6 TYR 5 H 0.23 0.39 0.01 -0.55 8.29 8.38 2kq8A6 TYR 5 HA -0.10 0.16 0.71 -0.75 4.56 4.57 2kq8A6 TYR 5 HB2 0.02 0.07 0.15 -0.04 3.06 3.26 2kq8A6 TYR 5 HB3 0.01 -0.06 0.12 -0.04 2.98 3.01 2kq8A6 TYR 5 HD2 0.01 0.04 -0.14 -0.04 7.15 7.02 2kq8A6 TYR 5 HE2 0.00 0.04 -0.09 -0.04 6.85 6.76 2kq8A6 TYR 6 H -0.17 0.38 -0.44 -0.55 8.29 7.51 2kq8A6 TYR 6 HA 0.03 0.11 0.38 -0.75 4.56 4.34 2kq8A6 TYR 6 HB2 -0.01 0.02 0.20 -0.04 3.06 3.23 2kq8A6 TYR 6 HB3 0.00 -0.04 0.03 -0.04 2.98 2.94 2kq8A6 TYR 6 HD2 -0.04 -0.06 0.02 -0.04 7.15 7.04 2kq8A6 TYR 6 HE2 -0.05 -0.01 0.05 -0.04 6.85 6.80 2kq8A6 ILE 7 H -0.02 0.30 -0.86 -0.55 8.25 7.11 2kq8A6 ILE 7 HA -0.20 -0.02 0.32 -0.75 4.18 3.52 2kq8A6 ILE 7 HB -0.11 0.29 0.42 -0.04 1.89 2.45 2kq8A6 ILE 7 HG12 0.02 -0.05 -0.40 -0.04 1.49 1.02 2kq8A6 ILE 7 HG13 -0.01 0.02 -0.03 -0.04 1.21 1.15 2kq8A6 ILE 7 HG23 -0.57 -0.01 0.08 -0.04 0.93 0.39 2kq8A6 ILE 7 HD13 0.11 -0.00 0.02 -0.04 0.88 0.96 2kq8A6 ASN 8 H -1.24 0.17 0.10 -0.55 8.53 7.01 2kq8A6 ASN 8 HA -0.27 -0.01 0.47 -0.75 4.76 4.20 2kq8A6 ASN 8 HB2 -0.22 0.28 0.18 -0.04 2.88 3.09 2kq8A6 ASN 8 HB3 -0.11 0.11 0.12 -0.04 2.79 2.87 2kq8A6 ASN 8 HD21 -0.15 0.18 -0.34 -0.04 7.03 6.69 2kq8A6 ASN 8 HD22 -0.13 0.07 -0.08 -0.04 7.74 7.56 2kq8A6 ALA 9 H -0.39 0.48 -0.98 -0.55 8.40 6.96 2kq8A6 ALA 9 HA -0.18 0.11 0.29 -0.75 4.34 3.81 2kq8A6 ALA 9 HB3 -0.53 -0.00 0.10 -0.04 1.41 0.94 2kq8A6 SER 10 H 0.11 -0.05 -0.92 -0.55 8.46 7.05 2kq8A6 SER 10 HA 0.19 0.16 0.52 -0.75 4.49 4.60 2kq8A6 SER 10 HB2 0.26 -0.03 -0.12 -0.04 3.95 4.01 2kq8A6 SER 10 HB3 0.11 0.06 -0.03 -0.04 3.93 4.03 2kq8A6 ALA 11 H 0.09 0.39 -0.17 -0.55 8.40 8.16 2kq8A6 ALA 11 HA 0.04 0.07 0.30 -0.75 4.34 3.99 2kq8A6 ALA 11 HB3 0.01 0.08 -0.07 -0.04 1.41 1.39 2kq8A6 LEU 12 H 0.04 0.62 -0.76 -0.55 8.37 7.73 2kq8A6 LEU 12 HA 0.01 0.08 0.34 -0.75 4.35 4.03 2kq8A6 LEU 12 HB2 -0.00 -0.00 0.03 -0.04 1.64 1.62 2kq8A6 LEU 12 HB3 -0.01 -0.00 0.16 -0.04 1.64 1.75 2kq8A6 LEU 12 HG 0.03 0.24 0.12 -0.04 1.64 1.99 2kq8A6 LEU 12 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2kq8A6 LEU 12 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2kq8A6 ASN 13 H 0.03 0.16 -1.01 -0.55 8.53 7.16 2kq8A6 ASN 13 HA -0.07 0.31 0.73 -0.75 4.76 4.97 2kq8A6 ASN 13 HB2 -0.18 -0.08 -0.23 -0.04 2.88 2.35 2kq8A6 ASN 13 HB3 0.03 -0.04 -0.18 -0.04 2.79 2.56 2kq8A6 ASN 13 HD21 -0.33 0.07 0.05 -0.04 7.03 6.78 2kq8A6 ASN 13 HD22 -0.32 -0.02 -0.07 -0.04 7.74 7.28 2kq8A6 VAL 14 H 0.01 0.22 -0.32 -0.55 8.24 7.61 2kq8A6 VAL 14 HA -0.02 0.13 0.35 -0.75 4.13 3.84 2kq8A6 VAL 14 HB 0.02 0.19 0.14 -0.04 2.12 2.43 2kq8A6 VAL 14 HG13 0.01 -0.01 0.07 -0.04 0.97 1.00 2kq8A6 VAL 14 HG23 0.04 0.03 -0.05 -0.04 0.95 0.94 2kq8A6 ARG 15 H -0.06 0.73 -0.61 -0.55 8.46 7.96 2kq8A6 ARG 15 HA -0.16 0.12 0.54 -0.75 4.34 4.09 2kq8A6 ARG 15 HB2 0.02 0.12 -0.09 -0.04 1.90 1.91 2kq8A6 ARG 15 HB3 -0.02 -0.08 -0.21 -0.04 1.80 1.44 2kq8A6 ARG 15 HG2 -0.03 -0.06 -0.34 -0.04 1.67 1.21 2kq8A6 ARG 15 HG3 0.03 -0.06 -0.11 -0.04 1.67 1.48 2kq8A6 ARG 15 HD2 0.14 -0.04 -0.08 -0.04 3.22 3.19 2kq8A6 ARG 15 HD3 0.01 -0.03 -0.07 -0.04 3.22 3.09 2kq8A6 SER 16 H -0.25 0.24 -0.07 -0.55 8.46 7.84 2kq8A6 SER 16 HA -0.38 0.41 0.52 -0.75 4.49 4.28 2kq8A6 SER 16 HB2 -0.17 -0.19 0.10 -0.04 3.95 3.65 2kq8A6 SER 16 HB3 -0.24 0.03 0.28 -0.04 3.93 3.96 2kq8A6 GLY 17 H -0.25 0.15 -0.33 -0.55 8.43 7.45 2kq8A6 GLY 17 HA2 -0.24 -0.25 0.43 -0.51 4.01 3.43 2kq8A6 GLY 17 HA3 -0.26 0.20 0.99 -0.51 4.01 4.43 2kq8A6 GLU 18 H 0.14 0.13 0.13 -0.55 8.60 8.46 2kq8A6 GLU 18 HA -0.03 0.08 0.42 -0.75 4.29 4.01 2kq8A6 GLU 18 HB2 0.11 0.01 0.03 -0.04 2.09 2.20 2kq8A6 GLU 18 HB3 0.03 0.06 0.04 -0.04 1.99 2.09 2kq8A6 GLU 18 HG2 0.17 -0.12 0.09 -0.04 2.34 2.44 2kq8A6 GLU 18 HG3 0.11 0.05 0.03 -0.04 2.34 2.49 2kq8A6 GLY 19 H 0.05 -0.08 -0.47 -0.55 8.43 7.38 2kq8A6 GLY 19 HA2 0.11 0.17 0.13 -0.51 4.01 3.91 2kq8A6 GLY 19 HA3 0.15 0.14 0.62 -0.51 4.01 4.41 2kq8A6 THR 20 H -0.03 0.29 -0.03 -0.55 8.28 7.96 2kq8A6 THR 20 HA 0.01 0.14 0.59 -0.75 4.39 4.38 2kq8A6 THR 20 HB -0.04 -0.05 0.23 -0.04 4.32 4.41 2kq8A6 THR 20 HG23 0.16 -0.00 -0.01 -0.04 1.22 1.33 2kq8A6 ASN 21 H -0.16 0.17 0.06 -0.55 8.53 8.05 2kq8A6 ASN 21 HA -0.51 0.22 0.92 -0.75 4.76 4.64 2kq8A6 ASN 21 HB2 -0.12 0.00 0.13 -0.04 2.88 2.85 2kq8A6 ASN 21 HB3 -0.13 -0.17 0.06 -0.04 2.79 2.51 2kq8A6 ASN 21 HD21 -0.03 0.05 -0.02 -0.04 7.03 6.99 2kq8A6 ASN 21 HD22 -0.03 -0.02 0.01 -0.04 7.74 7.66 2kq8A6 TYR 22 H -0.44 0.20 0.08 -0.55 8.29 7.58 2kq8A6 TYR 22 HA -0.05 0.23 0.42 -0.75 4.56 4.41 2kq8A6 TYR 22 HB2 -0.02 0.00 -0.00 -0.04 3.06 3.00 2kq8A6 TYR 22 HB3 -0.03 0.04 0.09 -0.04 2.98 3.04 2kq8A6 TYR 22 HD2 -0.02 0.00 -0.18 -0.04 7.15 6.91 2kq8A6 TYR 22 HE2 -0.01 0.06 -0.11 -0.04 6.85 6.75 2kq8A6 ARG 23 H -0.04 -0.12 -0.32 -0.55 8.46 7.42 2kq8A6 ARG 23 HA 0.03 0.27 0.84 -0.75 4.34 4.73 2kq8A6 ARG 23 HB2 -0.01 -0.10 0.09 -0.04 1.90 1.83 2kq8A6 ARG 23 HB3 0.01 0.07 -0.04 -0.04 1.80 1.80 2kq8A6 ARG 23 HG2 0.04 0.09 -0.10 -0.04 1.67 1.67 2kq8A6 ARG 23 HG3 0.03 -0.12 -0.10 -0.04 1.67 1.43 2kq8A6 ARG 23 HD2 0.02 0.01 -0.03 -0.04 3.22 3.19 2kq8A6 ARG 23 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 2kq8A6 ILE 24 H -0.05 -0.06 0.01 -0.55 8.25 7.60 2kq8A6 ILE 24 HA 0.00 0.10 0.31 -0.75 4.18 3.84 2kq8A6 ILE 24 HB -0.03 -0.01 0.10 -0.04 1.89 1.91 2kq8A6 ILE 24 HG12 -0.10 0.00 -0.27 -0.04 1.49 1.09 2kq8A6 ILE 24 HG13 0.02 0.06 0.03 -0.04 1.21 1.27 2kq8A6 ILE 24 HG23 -0.11 -0.03 0.04 -0.04 0.93 0.79 2kq8A6 ILE 24 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.78 2kq8A6 ILE 25 H -0.16 0.11 -0.22 -0.55 8.25 7.43 2kq8A6 ILE 25 HA -0.71 0.24 0.75 -0.75 4.18 3.71 2kq8A6 ILE 25 HB -0.37 -0.18 0.04 -0.04 1.89 1.34 2kq8A6 ILE 25 HG12 -1.10 0.17 -0.20 -0.04 1.49 0.32 2kq8A6 ILE 25 HG13 -0.34 -0.15 -0.44 -0.04 1.21 0.24 2kq8A6 ILE 25 HG23 -0.96 0.11 0.15 -0.04 0.93 0.19 2kq8A6 ILE 25 HD13 -0.29 -0.01 -0.07 -0.04 0.88 0.47 2kq8A6 GLY 26 H -0.22 0.33 0.17 -0.55 8.43 8.16 2kq8A6 GLY 26 HA2 -0.04 0.02 0.29 -0.51 4.01 3.77 2kq8A6 GLY 26 HA3 -0.00 0.11 0.04 -0.51 4.01 3.64 2kq8A6 ALA 27 H 0.01 0.20 -0.04 -0.55 8.40 8.03 2kq8A6 ALA 27 HA 0.02 0.04 0.38 -0.75 4.34 4.03 2kq8A6 ALA 27 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 2kq8A6 LEU 28 H 0.07 0.32 0.13 -0.55 8.37 8.34 2kq8A6 LEU 28 HA 0.04 0.07 0.22 -0.75 4.35 3.92 2kq8A6 LEU 28 HB2 0.04 -0.03 0.09 -0.04 1.64 1.69 2kq8A6 LEU 28 HB3 0.05 0.21 0.18 -0.04 1.64 2.03 2kq8A6 LEU 28 HG 0.14 -0.02 0.08 -0.04 1.64 1.81 2kq8A6 LEU 28 HD13 0.05 -0.00 -0.04 -0.04 0.93 0.90 2kq8A6 LEU 28 HD23 0.12 0.01 -0.57 -0.04 0.89 0.40 2kq8A6 PRO 29 HA 0.06 0.10 0.64 -0.51 4.44 4.74 2kq8A6 PRO 29 HB2 0.04 0.11 0.00 -0.04 2.28 2.39 2kq8A6 PRO 29 HB3 0.05 -0.05 0.13 -0.04 2.02 2.11 2kq8A6 PRO 29 HG2 0.03 0.08 0.06 -0.04 2.03 2.16 2kq8A6 PRO 29 HG3 0.03 -0.01 0.09 -0.04 2.03 2.10 2kq8A6 PRO 29 HD2 0.03 0.13 0.02 -0.04 3.68 3.82 2kq8A6 PRO 29 HD3 0.04 0.07 0.08 -0.04 3.65 3.80 2kq8A6 GLN 30 H 0.02 0.44 0.22 -0.55 8.47 8.60 2kq8A6 GLN 30 HA 0.03 0.07 0.62 -0.75 4.36 4.32 2kq8A6 GLN 30 HB2 0.03 0.15 -0.29 -0.04 2.15 1.99 2kq8A6 GLN 30 HB3 0.02 -0.03 -0.14 -0.04 2.02 1.82 2kq8A6 GLN 30 HG2 0.03 -0.10 0.07 -0.04 2.40 2.35 2kq8A6 GLN 30 HG3 0.05 0.15 0.17 -0.04 2.39 2.71 2kq8A6 GLN 30 HE21 0.04 -0.05 0.02 -0.04 6.97 6.94 2kq8A6 GLN 30 HE22 0.04 -0.01 0.00 -0.04 7.69 7.68 2kq8A6 GLY 31 H 0.01 0.15 0.17 -0.55 8.43 8.21 2kq8A6 GLY 31 HA2 -0.01 0.05 0.39 -0.51 4.01 3.93 2kq8A6 GLY 31 HA3 -0.03 0.11 0.44 -0.51 4.01 4.02 2kq8A6 GLN 32 H -0.03 0.17 0.17 -0.55 8.47 8.24 2kq8A6 GLN 32 HA -0.04 0.24 0.63 -0.75 4.36 4.43 2kq8A6 GLN 32 HB2 -0.03 0.01 0.08 -0.04 2.15 2.16 2kq8A6 GLN 32 HB3 -0.04 0.03 0.14 -0.04 2.02 2.12 2kq8A6 GLN 32 HG2 -0.02 -0.07 0.00 -0.04 2.40 2.27 2kq8A6 GLN 32 HG3 -0.03 0.03 0.02 -0.04 2.39 2.37 2kq8A6 GLN 32 HE21 -0.03 0.00 0.01 -0.04 6.97 6.91 2kq8A6 GLN 32 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 2kq8A6 LYS 33 H -0.08 0.09 -0.28 -0.55 8.42 7.60 2kq8A6 LYS 33 HA -0.11 0.06 0.47 -0.75 4.32 3.98 2kq8A6 LYS 33 HB2 -0.23 -0.04 0.17 -0.04 1.87 1.72 2kq8A6 LYS 33 HB3 -0.12 -0.02 0.13 -0.04 1.79 1.74 2kq8A6 LYS 33 HG2 -0.13 0.07 0.11 -0.04 1.46 1.47 2kq8A6 LYS 33 HG3 -0.36 0.02 -0.16 -0.04 1.46 0.93 2kq8A6 LYS 33 HD2 -0.24 -0.03 0.02 -0.04 1.69 1.40 2kq8A6 LYS 33 HD3 -0.10 -0.06 0.04 -0.04 1.68 1.51 2kq8A6 LYS 33 HE2 -0.04 -0.06 0.03 -0.04 2.99 2.89 2kq8A6 LYS 33 HE3 -0.06 0.18 0.11 -0.04 2.99 3.18 2kq8A6 VAL 34 H -0.11 0.20 -0.52 -0.55 8.24 7.26 2kq8A6 VAL 34 HA -0.10 0.46 0.83 -0.75 4.13 4.56 2kq8A6 VAL 34 HB -0.46 0.01 -0.03 -0.04 2.12 1.60 2kq8A6 VAL 34 HG13 -0.04 0.00 0.01 -0.04 0.97 0.90 2kq8A6 VAL 34 HG23 0.15 -0.03 -0.24 -0.04 0.95 0.79 2kq8A6 GLN 35 H -0.03 0.28 0.16 -0.55 8.47 8.34 2kq8A6 GLN 35 HA -0.01 0.15 0.85 -0.75 4.36 4.60 2kq8A6 GLN 35 HB2 -0.03 0.05 -0.09 -0.04 2.15 2.04 2kq8A6 GLN 35 HB3 -0.02 -0.03 0.04 -0.04 2.02 1.97 2kq8A6 GLN 35 HG2 -0.01 0.16 -0.17 -0.04 2.40 2.35 2kq8A6 GLN 35 HG3 -0.01 -0.02 0.07 -0.04 2.39 2.38 2kq8A6 GLN 35 HE21 -0.01 0.03 -0.12 -0.04 6.97 6.83 2kq8A6 GLN 35 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.58 2kq8A6 VAL 36 H 0.00 0.15 0.07 -0.55 8.24 7.91 2kq8A6 VAL 36 HA 0.00 0.08 0.61 -0.75 4.13 4.06 2kq8A6 VAL 36 HB 0.01 -0.01 -0.02 -0.04 2.12 2.06 2kq8A6 VAL 36 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 2kq8A6 VAL 36 HG23 0.02 0.01 -0.28 -0.04 0.95 0.66 2kq8A6 ILE 37 H -0.00 0.51 0.37 -0.55 8.25 8.58 2kq8A6 ILE 37 HA 0.00 0.13 0.76 -0.75 4.18 4.32 2kq8A6 ILE 37 HB -0.00 0.03 0.18 -0.04 1.89 2.05 2kq8A6 ILE 37 HG12 -0.01 -0.01 -0.03 -0.04 1.49 1.39 2kq8A6 ILE 37 HG13 -0.01 0.02 -0.07 -0.04 1.21 1.11 2kq8A6 ILE 37 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 2kq8A6 ILE 37 HD13 -0.03 -0.00 -0.21 -0.04 0.88 0.59 2kq8A6 SER 38 H 0.02 0.34 0.27 -0.55 8.46 8.54 2kq8A6 SER 38 HA 0.03 0.04 0.32 -0.75 4.49 4.12 2kq8A6 SER 38 HB2 0.02 0.27 0.04 -0.04 3.95 4.24 2kq8A6 SER 38 HB3 0.03 -0.03 -0.13 -0.04 3.93 3.77 2kq8A6 GLU 39 H 0.05 0.16 0.14 -0.55 8.60 8.40 2kq8A6 GLU 39 HA 0.10 -0.01 0.77 -0.75 4.29 4.40 2kq8A6 GLU 39 HB2 0.06 -0.00 -0.01 -0.04 2.09 2.10 2kq8A6 GLU 39 HB3 0.10 0.07 -0.17 -0.04 1.99 1.95 2kq8A6 GLU 39 HG2 0.06 0.05 -0.07 -0.04 2.34 2.34 2kq8A6 GLU 39 HG3 0.06 -0.04 -0.11 -0.04 2.34 2.20 2kq8A6 ASN 40 H 0.16 0.87 0.27 -0.55 8.53 9.29 2kq8A6 ASN 40 HA 0.07 0.04 0.69 -0.75 4.76 4.81 2kq8A6 ASN 40 HB2 0.10 0.05 -0.19 -0.04 2.88 2.80 2kq8A6 ASN 40 HB3 0.16 0.01 0.06 -0.04 2.79 2.98 2kq8A6 ASN 40 HD21 0.05 0.05 0.03 -0.04 7.03 7.12 2kq8A6 ASN 40 HD22 0.04 -0.01 -0.01 -0.04 7.74 7.71 2kq8A6 SER 41 H 0.05 0.14 0.05 -0.55 8.46 8.15 2kq8A6 SER 41 HA 0.01 0.02 0.36 -0.75 4.49 4.13 2kq8A6 SER 41 HB2 0.00 -0.01 -0.07 -0.04 3.95 3.83 2kq8A6 SER 41 HB3 -0.01 0.18 0.04 -0.04 3.93 4.09 2kq8A6 GLY 42 H 0.05 0.07 -0.10 -0.55 8.43 7.91 2kq8A6 GLY 42 HA2 0.07 -0.01 0.35 -0.51 4.01 3.91 2kq8A6 GLY 42 HA3 -0.02 0.16 0.50 -0.51 4.01 4.15 2kq8A6 TRP 43 H 0.17 0.57 -0.24 -0.55 7.97 7.92 2kq8A6 TRP 43 HA 0.06 0.00 0.79 -0.75 4.62 4.71 2kq8A6 TRP 43 HB2 0.01 0.10 0.07 -0.04 3.23 3.37 2kq8A6 TRP 43 HB3 0.15 0.03 0.01 -0.04 3.23 3.38 2kq8A6 TRP 43 HD1 0.04 -0.09 -0.16 -0.04 7.22 6.96 2kq8A6 TRP 43 HE1 0.02 -0.10 -0.00 -0.04 10.20 10.08 2kq8A6 TRP 43 HE3 -0.14 0.02 -0.06 -0.04 7.59 7.36 2kq8A6 TRP 43 HZ2 -0.01 -0.09 0.07 -0.04 7.44 7.37 2kq8A6 TRP 43 HZ3 -0.07 -0.00 -0.00 -0.04 7.13 7.02 2kq8A6 TRP 43 HH2 -0.03 -0.02 0.05 -0.04 7.19 7.15 2kq8A6 SER 44 H 0.17 0.72 0.30 -0.55 8.46 9.10 2kq8A6 SER 44 HA 0.15 -0.00 1.00 -0.75 4.49 4.88 2kq8A6 SER 44 HB2 0.08 -0.01 -0.13 -0.04 3.95 3.85 2kq8A6 SER 44 HB3 0.04 -0.02 -0.10 -0.04 3.93 3.82 2kq8A6 LYS 45 H 0.09 0.72 0.38 -0.55 8.42 9.05 2kq8A6 LYS 45 HA -0.17 0.19 0.84 -0.75 4.32 4.43 2kq8A6 LYS 45 HB2 0.04 0.12 0.26 -0.04 1.87 2.25 2kq8A6 LYS 45 HB3 -0.06 -0.00 0.03 -0.04 1.79 1.72 2kq8A6 LYS 45 HG2 0.16 0.03 -0.02 -0.04 1.46 1.58 2kq8A6 LYS 45 HG3 0.18 0.00 -0.01 -0.04 1.46 1.59 2kq8A6 LYS 45 HD2 0.20 -0.00 -0.03 -0.04 1.69 1.82 2kq8A6 LYS 45 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.65 2kq8A6 LYS 45 HE2 -0.15 -0.00 -0.01 -0.04 2.99 2.78 2kq8A6 LYS 45 HE3 -0.49 0.05 0.00 -0.04 2.99 2.51 2kq8A6 ILE 46 H -0.22 0.63 0.39 -0.55 8.25 8.49 2kq8A6 ILE 46 HA -0.04 0.16 0.92 -0.75 4.18 4.48 2kq8A6 ILE 46 HB 0.02 0.04 -0.14 -0.04 1.89 1.76 2kq8A6 ILE 46 HG12 -0.09 0.03 -0.30 -0.04 1.49 1.09 2kq8A6 ILE 46 HG13 -0.04 -0.06 -0.42 -0.04 1.21 0.65 2kq8A6 ILE 46 HG23 -0.00 -0.03 -0.41 -0.04 0.93 0.45 2kq8A6 ILE 46 HD13 0.03 0.00 -0.28 -0.04 0.88 0.59 2kq8A6 ASN 47 H -0.02 0.35 0.19 -0.55 8.53 8.50 2kq8A6 ASN 47 HA -0.02 0.13 0.88 -0.75 4.76 5.00 2kq8A6 ASN 47 HB2 -0.03 0.02 -0.04 -0.04 2.88 2.79 2kq8A6 ASN 47 HB3 -0.03 -0.01 0.13 -0.04 2.79 2.85 2kq8A6 ASN 47 HD21 -0.02 -0.02 -0.22 -0.04 7.03 6.73 2kq8A6 ASN 47 HD22 -0.01 0.22 -0.46 -0.04 7.74 7.45 2kq8A6 TYR 48 H 0.08 0.81 0.16 -0.55 8.29 8.78 2kq8A6 TYR 48 HA -0.03 0.22 1.06 -0.75 4.56 5.05 2kq8A6 TYR 48 HB2 -0.06 -0.14 -0.06 -0.04 3.06 2.77 2kq8A6 TYR 48 HB3 -0.04 0.07 0.14 -0.04 2.98 3.11 2kq8A6 TYR 48 HD2 -0.03 0.01 -0.05 -0.04 7.15 7.04 2kq8A6 TYR 48 HE2 -0.02 0.02 0.01 -0.04 6.85 6.82 2kq8A6 ASN 49 H -0.25 1.00 0.37 -0.55 8.53 9.10 2kq8A6 ASN 49 HA -0.12 0.01 0.41 -0.75 4.76 4.31 2kq8A6 ASN 49 HB2 -0.13 0.00 -0.13 -0.04 2.88 2.58 2kq8A6 ASN 49 HB3 0.02 0.12 0.17 -0.04 2.79 3.06 2kq8A6 ASN 49 HD21 0.02 0.04 0.07 -0.04 7.03 7.12 2kq8A6 ASN 49 HD22 -0.00 -0.03 0.05 -0.04 7.74 7.71 2kq8A6 GLY 50 H -0.04 0.13 -0.36 -0.55 8.43 7.62 2kq8A6 GLY 50 HA2 -0.02 -0.02 0.25 -0.51 4.01 3.71 2kq8A6 GLY 50 HA3 -0.01 0.18 0.63 -0.51 4.01 4.30 2kq8A6 GLN 51 H 0.02 0.46 -0.59 -0.55 8.47 7.81 2kq8A6 GLN 51 HA 0.01 0.15 1.00 -0.75 4.36 4.76 2kq8A6 GLN 51 HB2 0.02 0.01 0.00 -0.04 2.15 2.15 2kq8A6 GLN 51 HB3 0.02 -0.00 -0.00 -0.04 2.02 2.00 2kq8A6 GLN 51 HG2 0.05 0.16 0.08 -0.04 2.40 2.64 2kq8A6 GLN 51 HG3 0.07 -0.05 0.05 -0.04 2.39 2.42 2kq8A6 GLN 51 HE21 0.03 -0.06 0.01 -0.04 6.97 6.91 2kq8A6 GLN 51 HE22 0.03 0.06 0.01 -0.04 7.69 7.75 2kq8A6 THR 52 H -0.00 0.15 0.17 -0.55 8.28 8.04 2kq8A6 THR 52 HA -0.05 0.04 0.65 -0.75 4.39 4.28 2kq8A6 THR 52 HB -0.04 -0.02 0.15 -0.04 4.32 4.37 2kq8A6 THR 52 HG23 -0.14 0.02 0.01 -0.04 1.22 1.07 2kq8A6 GLY 53 H -0.13 0.66 0.42 -0.55 8.43 8.83 2kq8A6 GLY 53 HA2 -0.06 0.17 0.87 -0.51 4.01 4.49 2kq8A6 GLY 53 HA3 -0.07 0.00 0.29 -0.51 4.01 3.72 2kq8A6 TYR 54 H -0.02 0.20 0.21 -0.55 8.29 8.13 2kq8A6 TYR 54 HA -0.06 0.33 1.01 -0.75 4.56 5.10 2kq8A6 TYR 54 HB2 0.02 -0.04 0.05 -0.04 3.06 3.05 2kq8A6 TYR 54 HB3 0.15 0.00 -0.00 -0.04 2.98 3.09 2kq8A6 TYR 54 HD2 0.16 -0.02 -0.17 -0.04 7.15 7.08 2kq8A6 TYR 54 HE2 0.09 0.01 -0.08 -0.04 6.85 6.82 2kq8A6 ILE 55 H -0.12 0.53 0.26 -0.55 8.25 8.37 2kq8A6 ILE 55 HA -0.64 0.06 0.50 -0.75 4.18 3.34 2kq8A6 ILE 55 HB -0.18 0.10 0.06 -0.04 1.89 1.83 2kq8A6 ILE 55 HG12 -0.06 0.03 -0.15 -0.04 1.49 1.27 2kq8A6 ILE 55 HG13 -0.09 0.02 -0.11 -0.04 1.21 0.99 2kq8A6 ILE 55 HG23 -0.21 -0.04 -0.17 -0.04 0.93 0.48 2kq8A6 ILE 55 HD13 -0.03 -0.02 -0.29 -0.04 0.88 0.50 2kq8A6 GLY 56 H -0.36 0.10 0.13 -0.55 8.43 7.75 2kq8A6 GLY 56 HA2 0.04 0.14 0.63 -0.51 4.01 4.31 2kq8A6 GLY 56 HA3 0.02 -0.03 0.37 -0.51 4.01 3.86 2kq8A6 THR 57 H 0.23 0.33 0.23 -0.55 8.28 8.52 2kq8A6 THR 57 HA 0.06 0.15 0.52 -0.75 4.39 4.37 2kq8A6 THR 57 HB 0.11 0.04 0.05 -0.04 4.32 4.48 2kq8A6 THR 57 HG23 0.06 -0.00 0.01 -0.04 1.22 1.24 2kq8A6 ARG 58 H 0.15 -0.07 -0.27 -0.55 8.46 7.72 2kq8A6 ARG 58 HA 0.06 0.17 0.53 -0.75 4.34 4.34 2kq8A6 ARG 58 HB2 0.18 -0.09 0.07 -0.04 1.90 2.02 2kq8A6 ARG 58 HB3 0.24 0.04 -0.10 -0.04 1.80 1.94 2kq8A6 ARG 58 HG2 0.10 0.00 -0.00 -0.04 1.67 1.73 2kq8A6 ARG 58 HG3 0.13 0.01 0.01 -0.04 1.67 1.77 2kq8A6 ARG 58 HD2 0.12 -0.02 0.02 -0.04 3.22 3.30 2kq8A6 ARG 58 HD3 0.05 0.05 0.11 -0.04 3.22 3.38 2kq8A6 TYR 59 H 0.16 0.08 -0.36 -0.55 8.29 7.62 2kq8A6 TYR 59 HA 0.01 0.11 0.81 -0.75 4.56 4.74 2kq8A6 TYR 59 HB2 0.01 -0.07 -0.11 -0.04 3.06 2.86 2kq8A6 TYR 59 HB3 -0.01 0.06 -0.17 -0.04 2.98 2.82 2kq8A6 TYR 59 HD2 0.01 -0.01 -0.18 -0.04 7.15 6.93 2kq8A6 TYR 59 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 2kq8A6 LEU 60 H -0.03 0.21 0.08 -0.55 8.37 8.09 2kq8A6 LEU 60 HA 0.05 0.15 0.57 -0.75 4.35 4.37 2kq8A6 LEU 60 HB2 0.01 -0.00 -0.13 -0.04 1.64 1.48 2kq8A6 LEU 60 HB3 0.02 -0.04 0.02 -0.04 1.64 1.60 2kq8A6 LEU 60 HG 0.02 0.22 -0.16 -0.04 1.64 1.68 2kq8A6 LEU 60 HD13 0.03 -0.09 -0.35 -0.04 0.93 0.47 2kq8A6 LEU 60 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.72 2kq8A6 SER 61 H 0.03 0.24 0.08 -0.55 8.46 8.26 2kq8A6 SER 61 HA 0.01 0.11 0.64 -0.75 4.49 4.49 2kq8A6 SER 61 HB2 0.03 -0.01 0.12 -0.04 3.95 4.05 2kq8A6 SER 61 HB3 0.02 0.11 0.08 -0.04 3.93 4.09 2kq8A6 LYS 62 H 0.02 0.15 0.08 -0.55 8.42 8.10 2kq8A6 LYS 62 HA 0.03 0.06 0.53 -0.75 4.32 4.19 2kq8A6 LYS 62 HB2 0.03 0.03 0.10 -0.04 1.87 1.99 2kq8A6 LYS 62 HB3 0.04 0.02 0.07 -0.04 1.79 1.87 2kq8A6 LYS 62 HG2 0.04 -0.12 0.02 -0.04 1.46 1.36 2kq8A6 LYS 62 HG3 0.03 0.03 0.07 -0.04 1.46 1.55 2kq8A6 LYS 62 HD2 0.03 0.02 -0.00 -0.04 1.69 1.70 2kq8A6 LYS 62 HD3 0.04 0.01 0.01 -0.04 1.68 1.70 2kq8A6 LYS 62 HE2 0.04 -0.02 0.00 -0.04 2.99 2.97 2kq8A6 LYS 62 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 2kq8A6 LEU 63 H 0.03 0.10 0.16 -0.55 8.37 8.12 2kq8A6 LEU 63 HA 0.04 0.43 0.31 -0.75 4.35 4.38 2kq8A6 LEU 63 HB2 0.04 -0.05 0.08 -0.04 1.64 1.67 2kq8A6 LEU 63 HB3 0.03 0.05 -0.03 -0.04 1.64 1.64 2kq8A6 LEU 63 HG 0.03 -0.10 0.10 -0.04 1.64 1.63 2kq8A6 LEU 63 HD13 0.05 -0.02 -0.23 -0.04 0.93 0.69 2kq8A6 LEU 63 HD23 0.01 0.02 0.00 -0.04 0.89 0.87 2kq8A6 GLU 64 H 0.06 -0.12 -0.56 -0.55 8.60 7.44 2kq8A6 GLU 64 HA 0.09 -0.07 0.25 -0.75 4.29 3.81 2kq8A6 GLU 64 HB2 0.05 0.07 -0.12 -0.04 2.09 2.05 2kq8A6 GLU 64 HB3 0.09 0.20 -0.10 -0.04 1.99 2.13 2kq8A6 GLU 64 HG2 0.16 -0.14 -0.24 -0.04 2.34 2.08 2kq8A6 GLU 64 HG3 0.07 -0.02 -0.08 -0.04 2.34 2.27 2kq8A6 HIS 65 H 0.16 0.08 -0.02 -0.55 8.41 8.08 2kq8A6 HIS 65 HA -0.04 0.24 0.93 -0.75 4.63 5.01 2kq8A6 HIS 65 HB2 -0.02 -0.03 0.05 -0.04 3.26 3.22 2kq8A6 HIS 65 HB3 -0.03 -0.03 0.18 -0.04 3.20 3.29 2kq8A6 HIS 65 HD2 -0.08 0.02 0.03 -0.04 6.97 6.89 2kq8A6 HIS 65 HE1 -0.15 -0.02 -0.01 -0.04 7.75 7.53 2kq8A6 HIS 66 H 0.08 0.42 -0.24 -0.55 8.41 8.12 2kq8A6 HIS 66 HA 0.10 0.01 0.29 -0.75 4.63 4.27 2kq8A6 HIS 66 HB2 -0.01 -0.00 -0.12 -0.04 3.26 3.09 2kq8A6 HIS 66 HB3 -0.04 0.03 0.00 -0.04 3.20 3.15 2kq8A6 HIS 66 HD2 -0.01 0.24 0.14 -0.04 6.97 7.29 2kq8A6 HIS 66 HE1 0.02 0.07 0.09 -0.04 7.75 7.89 2kq8A6 HIS 67 H 0.29 0.12 0.04 -0.55 8.41 8.32 2kq8A6 HIS 67 HA -0.08 0.12 0.45 -0.75 4.63 4.37 2kq8A6 HIS 67 HB2 0.05 -0.01 0.21 -0.04 3.26 3.47 2kq8A6 HIS 67 HB3 0.04 0.01 0.11 -0.04 3.20 3.32 2kq8A6 HIS 67 HD2 0.02 -0.03 0.08 -0.04 6.97 6.98 2kq8A6 HIS 67 HE1 0.04 -0.03 0.01 -0.04 7.75 7.73 2kq8A6 HIS 68 H -0.02 0.38 0.13 -0.55 8.41 8.36 2kq8A6 HIS 68 HA 0.05 -0.01 0.36 -0.75 4.63 4.27 2kq8A6 HIS 68 HB2 0.02 -0.03 -0.05 -0.04 3.26 3.15 2kq8A6 HIS 68 HB3 0.07 0.16 0.09 -0.04 3.20 3.48 2kq8A6 HIS 68 HD2 0.02 0.00 -0.01 -0.04 6.97 6.94 2kq8A6 HIS 68 HE1 0.04 -0.02 -0.03 -0.04 7.75 7.69 2kq8A6 HIS 69 H 0.21 0.25 0.04 -0.55 8.41 8.37 2kq8A6 HIS 69 HA -0.10 0.10 0.62 -0.75 4.63 4.49 2kq8A6 HIS 69 HB2 0.06 0.10 -0.47 -0.04 3.26 2.91 2kq8A6 HIS 69 HB3 0.06 -0.02 -0.17 -0.04 3.20 3.03 2kq8A6 HIS 69 HD2 -0.17 0.16 -0.21 -0.04 6.97 6.70 2kq8A6 HIS 69 HE1 -0.08 0.01 -0.00 -0.04 7.75 7.63 2kq8A6 HIS 70 H -0.61 0.13 0.03 -0.55 8.41 7.41 2kq8A6 HIS 70 HA 0.01 0.27 0.72 -0.75 4.63 4.87 2kq8A6 HIS 70 HB2 -0.04 0.03 0.06 -0.04 3.26 3.27 2kq8A6 HIS 70 HB3 -0.07 0.03 -0.10 -0.04 3.20 3.02 2kq8A6 HIS 70 HD2 -0.06 0.02 0.02 -0.04 6.97 6.90 2kq8A6 HIS 70 HE1 -0.12 0.02 -0.01 -0.04 7.75 7.59