============================================================================= 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 -14.069 11.651 -16.737 -99.200 -91.000 TYR 6 0.840 -8.260 11.424 -18.695 -99.200 -91.000 TYR 22 0.840 6.489 -0.733 -10.229 -99.200 -91.000 TRP 43 1.040 6.700 4.223 -1.981 -99.200 -91.000 TRP6 43 1.020 8.287 2.545 -1.498 -99.200 -91.000 TYR 48 0.840 -2.380 -8.044 -1.856 -99.200 -91.000 TYR 54 0.840 5.890 0.005 3.719 -99.200 -91.000 TYR 59 0.840 -1.992 5.555 -10.911 -99.200 -91.000 HIS 65 0.900 -21.262 11.318 -4.030 -99.200 -91.000 HIS 66 0.900 -17.762 11.242 -8.813 -99.200 -91.000 HIS 67 0.900 -20.974 2.561 -8.243 -99.200 -91.000 HIS 68 0.900 -13.135 5.255 -9.433 -99.200 -91.000 HIS 69 0.900 -16.754 8.216 -15.468 -99.200 -91.000 HIS 70 0.900 -13.867 -1.226 -17.480 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kq8A5 MET 1 HA 0.02 -0.15 0.23 -0.75 4.52 3.87 2kq8A5 MET 1 HB2 0.01 0.00 0.08 -0.04 2.15 2.21 2kq8A5 MET 1 HB3 0.01 -0.04 -0.05 -0.04 2.03 1.92 2kq8A5 MET 1 HG2 0.01 -0.01 0.01 -0.04 2.63 2.60 2kq8A5 MET 1 HG3 0.01 -0.02 0.03 -0.04 2.56 2.54 2kq8A5 MET 1 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 2kq8A5 ILE 2 H 0.02 0.02 0.06 -0.55 8.25 7.80 2kq8A5 ILE 2 HA 0.02 -0.01 0.27 -0.75 4.18 3.71 2kq8A5 ILE 2 HB 0.03 -0.21 0.17 -0.04 1.89 1.84 2kq8A5 ILE 2 HG12 0.02 0.10 -0.50 -0.04 1.49 1.07 2kq8A5 ILE 2 HG13 0.02 0.05 -0.06 -0.04 1.21 1.17 2kq8A5 ILE 2 HG23 0.03 -0.00 -0.03 -0.04 0.93 0.88 2kq8A5 ILE 2 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.83 2kq8A5 GLY 3 H -0.01 -0.02 0.04 -0.55 8.43 7.90 2kq8A5 GLY 3 HA2 -0.02 0.00 0.28 -0.51 4.01 3.77 2kq8A5 GLY 3 HA3 -0.03 0.27 0.86 -0.51 4.01 4.59 2kq8A5 ASP 4 H -0.02 0.03 0.18 -0.55 8.40 8.05 2kq8A5 ASP 4 HA -0.16 0.12 0.43 -0.75 4.63 4.27 2kq8A5 ASP 4 HB2 -0.62 0.18 -0.03 -0.04 2.71 2.20 2kq8A5 ASP 4 HB3 -0.09 -0.06 -0.01 -0.04 2.70 2.50 2kq8A5 TYR 5 H 0.09 0.03 0.23 -0.55 8.29 8.10 2kq8A5 TYR 5 HA -0.18 0.18 1.06 -0.75 4.56 4.87 2kq8A5 TYR 5 HB2 -0.02 -0.02 0.15 -0.04 3.06 3.13 2kq8A5 TYR 5 HB3 -0.27 0.06 0.01 -0.04 2.98 2.74 2kq8A5 TYR 5 HD2 -0.28 -0.03 0.00 -0.04 7.15 6.80 2kq8A5 TYR 5 HE2 -0.18 0.02 -0.01 -0.04 6.85 6.64 2kq8A5 TYR 6 H -0.26 0.19 0.17 -0.55 8.29 7.84 2kq8A5 TYR 6 HA 0.03 0.02 0.30 -0.75 4.56 4.16 2kq8A5 TYR 6 HB2 0.04 0.18 -0.15 -0.04 3.06 3.09 2kq8A5 TYR 6 HB3 0.03 0.02 0.16 -0.04 2.98 3.15 2kq8A5 TYR 6 HD2 0.05 0.03 -0.07 -0.04 7.15 7.12 2kq8A5 TYR 6 HE2 -0.01 0.02 -0.01 -0.04 6.85 6.81 2kq8A5 ILE 7 H -0.02 0.07 -0.55 -0.55 8.25 7.19 2kq8A5 ILE 7 HA -0.18 0.18 0.63 -0.75 4.18 4.06 2kq8A5 ILE 7 HB -0.02 0.11 -0.12 -0.04 1.89 1.81 2kq8A5 ILE 7 HG12 -0.12 0.03 -0.06 -0.04 1.49 1.30 2kq8A5 ILE 7 HG13 -0.16 0.05 0.15 -0.04 1.21 1.21 2kq8A5 ILE 7 HG23 -0.02 0.02 -0.14 -0.04 0.93 0.75 2kq8A5 ILE 7 HD13 -0.04 0.01 -0.01 -0.04 0.88 0.80 2kq8A5 ASN 8 H -0.38 0.31 0.11 -0.55 8.53 8.02 2kq8A5 ASN 8 HA -0.20 -0.01 0.51 -0.75 4.76 4.30 2kq8A5 ASN 8 HB2 -0.16 0.10 0.28 -0.04 2.88 3.06 2kq8A5 ASN 8 HB3 -0.18 0.14 0.18 -0.04 2.79 2.88 2kq8A5 ASN 8 HD21 -0.04 0.56 0.09 -0.04 7.03 7.60 2kq8A5 ASN 8 HD22 -0.02 -0.03 -0.07 -0.04 7.74 7.57 2kq8A5 ALA 9 H -0.20 0.60 -0.11 -0.55 8.40 8.14 2kq8A5 ALA 9 HA -0.13 -0.01 0.23 -0.75 4.34 3.67 2kq8A5 ALA 9 HB3 0.06 0.04 -0.07 -0.04 1.41 1.39 2kq8A5 SER 10 H -0.02 0.10 0.10 -0.55 8.46 8.10 2kq8A5 SER 10 HA -0.06 0.24 0.60 -0.75 4.49 4.51 2kq8A5 SER 10 HB2 0.06 -0.02 0.05 -0.04 3.95 4.00 2kq8A5 SER 10 HB3 0.03 0.02 0.17 -0.04 3.93 4.10 2kq8A5 ALA 11 H 0.04 0.32 0.02 -0.55 8.40 8.23 2kq8A5 ALA 11 HA 0.00 0.12 0.77 -0.75 4.34 4.47 2kq8A5 ALA 11 HB3 -0.00 0.03 -0.03 -0.04 1.41 1.36 2kq8A5 LEU 12 H -0.04 0.14 0.08 -0.55 8.37 8.01 2kq8A5 LEU 12 HA -0.08 -0.02 0.24 -0.75 4.35 3.74 2kq8A5 LEU 12 HB2 -0.29 0.29 -0.05 -0.04 1.64 1.55 2kq8A5 LEU 12 HB3 -0.25 0.06 0.18 -0.04 1.64 1.59 2kq8A5 LEU 12 HG -0.43 0.04 -0.06 -0.04 1.64 1.15 2kq8A5 LEU 12 HD13 -0.17 -0.00 -0.03 -0.04 0.93 0.68 2kq8A5 LEU 12 HD23 -0.17 -0.01 -0.15 -0.04 0.89 0.52 2kq8A5 ASN 13 H 0.00 -0.02 -0.33 -0.55 8.53 7.63 2kq8A5 ASN 13 HA 0.05 0.18 -0.07 -0.75 4.76 4.15 2kq8A5 ASN 13 HB2 0.02 -0.16 -0.02 -0.04 2.88 2.68 2kq8A5 ASN 13 HB3 0.02 0.03 -0.16 -0.04 2.79 2.64 2kq8A5 ASN 13 HD21 0.01 -0.04 -0.17 -0.04 7.03 6.80 2kq8A5 ASN 13 HD22 0.00 0.06 -0.24 -0.04 7.74 7.52 2kq8A5 VAL 14 H -0.00 0.05 -0.02 -0.55 8.24 7.72 2kq8A5 VAL 14 HA -0.01 0.27 0.76 -0.75 4.13 4.40 2kq8A5 VAL 14 HB 0.05 0.05 -0.12 -0.04 2.12 2.06 2kq8A5 VAL 14 HG13 0.06 -0.00 -0.11 -0.04 0.97 0.87 2kq8A5 VAL 14 HG23 0.06 -0.02 -0.24 -0.04 0.95 0.70 2kq8A5 ARG 15 H -0.05 -0.15 -0.40 -0.55 8.46 7.31 2kq8A5 ARG 15 HA -0.16 0.03 -0.02 -0.75 4.34 3.44 2kq8A5 ARG 15 HB2 -0.07 -0.03 -0.03 -0.04 1.90 1.73 2kq8A5 ARG 15 HB3 -0.05 0.12 0.21 -0.04 1.80 2.04 2kq8A5 ARG 15 HG2 -0.05 0.08 -0.07 -0.04 1.67 1.59 2kq8A5 ARG 15 HG3 -0.04 -0.31 -0.04 -0.04 1.67 1.23 2kq8A5 ARG 15 HD2 -0.03 -0.11 0.02 -0.04 3.22 3.06 2kq8A5 ARG 15 HD3 -0.05 -0.02 0.02 -0.04 3.22 3.13 2kq8A5 SER 16 H -0.07 0.47 0.36 -0.55 8.46 8.67 2kq8A5 SER 16 HA -0.07 0.00 0.48 -0.75 4.49 4.15 2kq8A5 SER 16 HB2 -0.10 0.19 0.35 -0.04 3.95 4.35 2kq8A5 SER 16 HB3 0.04 0.11 0.09 -0.04 3.93 4.13 2kq8A5 GLY 17 H -0.20 -0.02 0.06 -0.55 8.43 7.72 2kq8A5 GLY 17 HA2 -0.23 0.15 0.18 -0.51 4.01 3.60 2kq8A5 GLY 17 HA3 -0.23 0.01 0.26 -0.51 4.01 3.54 2kq8A5 GLU 18 H -0.19 0.20 -0.17 -0.55 8.60 7.89 2kq8A5 GLU 18 HA -0.09 0.21 0.76 -0.75 4.29 4.42 2kq8A5 GLU 18 HB2 -0.13 -0.10 0.12 -0.04 2.09 1.93 2kq8A5 GLU 18 HB3 -0.05 0.01 0.21 -0.04 1.99 2.12 2kq8A5 GLU 18 HG2 -0.05 0.11 -0.00 -0.04 2.34 2.35 2kq8A5 GLU 18 HG3 -0.09 -0.06 -0.01 -0.04 2.34 2.14 2kq8A5 GLY 19 H -0.40 0.62 -0.55 -0.55 8.43 7.55 2kq8A5 GLY 19 HA2 -1.02 0.19 0.37 -0.51 4.01 3.04 2kq8A5 GLY 19 HA3 -1.40 0.04 0.49 -0.51 4.01 2.63 2kq8A5 THR 20 H -0.07 0.61 -0.03 -0.55 8.28 8.24 2kq8A5 THR 20 HA -0.13 0.14 0.52 -0.75 4.39 4.16 2kq8A5 THR 20 HB -0.06 -0.02 0.03 -0.04 4.32 4.23 2kq8A5 THR 20 HG23 0.18 0.01 0.02 -0.04 1.22 1.39 2kq8A5 ASN 21 H -0.25 0.10 -0.37 -0.55 8.53 7.47 2kq8A5 ASN 21 HA -0.38 0.18 0.85 -0.75 4.76 4.65 2kq8A5 ASN 21 HB2 -0.13 0.10 0.00 -0.04 2.88 2.82 2kq8A5 ASN 21 HB3 -0.14 -0.03 0.09 -0.04 2.79 2.66 2kq8A5 ASN 21 HD21 -0.07 0.06 -0.03 -0.04 7.03 6.95 2kq8A5 ASN 21 HD22 -0.06 0.05 -0.08 -0.04 7.74 7.61 2kq8A5 TYR 22 H -0.27 0.23 0.15 -0.55 8.29 7.84 2kq8A5 TYR 22 HA -0.12 0.07 0.56 -0.75 4.56 4.31 2kq8A5 TYR 22 HB2 -0.07 0.02 0.09 -0.04 3.06 3.07 2kq8A5 TYR 22 HB3 -0.10 0.03 0.05 -0.04 2.98 2.92 2kq8A5 TYR 22 HD2 -0.08 -0.03 -0.01 -0.04 7.15 6.98 2kq8A5 TYR 22 HE2 -0.02 0.03 0.03 -0.04 6.85 6.85 2kq8A5 ARG 23 H 0.02 0.07 0.08 -0.55 8.46 8.07 2kq8A5 ARG 23 HA 0.00 0.15 0.19 -0.75 4.34 3.93 2kq8A5 ARG 23 HB2 -0.00 -0.00 0.03 -0.04 1.90 1.89 2kq8A5 ARG 23 HB3 0.00 0.07 0.10 -0.04 1.80 1.93 2kq8A5 ARG 23 HG2 0.03 0.04 0.02 -0.04 1.67 1.73 2kq8A5 ARG 23 HG3 0.06 -0.10 0.10 -0.04 1.67 1.69 2kq8A5 ARG 23 HD2 0.01 0.04 0.02 -0.04 3.22 3.24 2kq8A5 ARG 23 HD3 0.03 0.02 0.02 -0.04 3.22 3.25 2kq8A5 ILE 24 H -0.07 -0.03 -0.70 -0.55 8.25 6.90 2kq8A5 ILE 24 HA -0.05 0.12 0.34 -0.75 4.18 3.84 2kq8A5 ILE 24 HB -0.07 -0.03 -0.01 -0.04 1.89 1.74 2kq8A5 ILE 24 HG12 -0.10 0.03 -0.22 -0.04 1.49 1.17 2kq8A5 ILE 24 HG13 -0.04 0.03 0.04 -0.04 1.21 1.19 2kq8A5 ILE 24 HG23 -0.14 0.01 -0.05 -0.04 0.93 0.71 2kq8A5 ILE 24 HD13 -0.06 0.00 -0.05 -0.04 0.88 0.73 2kq8A5 ILE 25 H -0.14 0.14 -0.05 -0.55 8.25 7.65 2kq8A5 ILE 25 HA -0.35 0.24 0.85 -0.75 4.18 4.17 2kq8A5 ILE 25 HB -0.37 -0.24 0.04 -0.04 1.89 1.28 2kq8A5 ILE 25 HG12 -0.95 0.09 -0.12 -0.04 1.49 0.46 2kq8A5 ILE 25 HG13 -0.32 -0.13 -0.36 -0.04 1.21 0.36 2kq8A5 ILE 25 HG23 -1.08 0.03 -0.28 -0.04 0.93 -0.44 2kq8A5 ILE 25 HD13 -0.40 0.00 -0.11 -0.04 0.88 0.34 2kq8A5 GLY 26 H -0.16 0.12 -0.06 -0.55 8.43 7.78 2kq8A5 GLY 26 HA2 -0.02 0.21 0.74 -0.51 4.01 4.43 2kq8A5 GLY 26 HA3 0.06 0.02 0.27 -0.51 4.01 3.85 2kq8A5 ALA 27 H 0.07 0.25 -0.01 -0.55 8.40 8.16 2kq8A5 ALA 27 HA 0.06 0.09 0.75 -0.75 4.34 4.49 2kq8A5 ALA 27 HB3 0.02 0.01 -0.05 -0.04 1.41 1.35 2kq8A5 LEU 28 H 0.10 0.17 -0.14 -0.55 8.37 7.95 2kq8A5 LEU 28 HA 0.02 0.16 0.41 -0.75 4.35 4.19 2kq8A5 LEU 28 HB2 0.03 0.10 -0.12 -0.04 1.64 1.61 2kq8A5 LEU 28 HB3 0.01 -0.03 0.06 -0.04 1.64 1.64 2kq8A5 LEU 28 HG -0.01 -0.13 -0.03 -0.04 1.64 1.43 2kq8A5 LEU 28 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 2kq8A5 LEU 28 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 2kq8A5 PRO 29 HA 0.02 0.36 0.71 -0.51 4.44 5.02 2kq8A5 PRO 29 HB2 0.02 0.07 0.25 -0.04 2.28 2.58 2kq8A5 PRO 29 HB3 0.04 0.06 0.05 -0.04 2.02 2.13 2kq8A5 PRO 29 HG2 0.02 0.07 0.03 -0.04 2.03 2.11 2kq8A5 PRO 29 HG3 0.03 -0.02 -0.06 -0.04 2.03 1.94 2kq8A5 PRO 29 HD2 0.02 0.15 -0.10 -0.04 3.68 3.71 2kq8A5 PRO 29 HD3 0.03 -0.06 -0.15 -0.04 3.65 3.44 2kq8A5 GLN 30 H -0.00 0.18 -0.37 -0.55 8.47 7.73 2kq8A5 GLN 30 HA -0.00 0.22 0.77 -0.75 4.36 4.59 2kq8A5 GLN 30 HB2 0.00 0.00 -0.33 -0.04 2.15 1.79 2kq8A5 GLN 30 HB3 -0.00 -0.18 0.08 -0.04 2.02 1.88 2kq8A5 GLN 30 HG2 -0.01 0.08 0.04 -0.04 2.40 2.47 2kq8A5 GLN 30 HG3 -0.01 -0.01 -0.03 -0.04 2.39 2.30 2kq8A5 GLN 30 HE21 -0.01 0.05 0.05 -0.04 6.97 7.03 2kq8A5 GLN 30 HE22 -0.01 -0.02 -0.06 -0.04 7.69 7.56 2kq8A5 GLY 31 H -0.01 0.13 0.03 -0.55 8.43 8.04 2kq8A5 GLY 31 HA2 -0.01 0.18 0.62 -0.51 4.01 4.29 2kq8A5 GLY 31 HA3 -0.01 0.02 0.41 -0.51 4.01 3.91 2kq8A5 GLN 32 H -0.02 0.57 -0.65 -0.55 8.47 7.83 2kq8A5 GLN 32 HA -0.04 0.10 0.56 -0.75 4.36 4.23 2kq8A5 GLN 32 HB2 -0.05 0.07 -0.32 -0.04 2.15 1.82 2kq8A5 GLN 32 HB3 -0.05 0.09 0.03 -0.04 2.02 2.05 2kq8A5 GLN 32 HG2 -0.14 0.01 0.03 -0.04 2.40 2.25 2kq8A5 GLN 32 HG3 -0.09 -0.18 0.14 -0.04 2.39 2.22 2kq8A5 GLN 32 HE21 -0.04 0.27 0.46 -0.04 6.97 7.61 2kq8A5 GLN 32 HE22 -0.05 -0.02 0.11 -0.04 7.69 7.69 2kq8A5 LYS 33 H -0.05 0.16 0.11 -0.55 8.42 8.09 2kq8A5 LYS 33 HA -0.02 0.21 0.50 -0.75 4.32 4.25 2kq8A5 LYS 33 HB2 -0.02 0.04 0.18 -0.04 1.87 2.03 2kq8A5 LYS 33 HB3 -0.02 0.02 0.09 -0.04 1.79 1.84 2kq8A5 LYS 33 HG2 -0.05 -0.02 0.06 -0.04 1.46 1.41 2kq8A5 LYS 33 HG3 -0.04 -0.04 -0.12 -0.04 1.46 1.21 2kq8A5 LYS 33 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 2kq8A5 LYS 33 HD3 -0.02 0.04 0.02 -0.04 1.68 1.67 2kq8A5 LYS 33 HE2 -0.04 0.03 -0.04 -0.04 2.99 2.90 2kq8A5 LYS 33 HE3 -0.04 -0.14 -0.05 -0.04 2.99 2.72 2kq8A5 VAL 34 H -0.04 -0.02 -0.85 -0.55 8.24 6.77 2kq8A5 VAL 34 HA -0.01 0.40 0.82 -0.75 4.13 4.59 2kq8A5 VAL 34 HB -0.02 0.09 0.09 -0.04 2.12 2.25 2kq8A5 VAL 34 HG13 0.20 -0.00 -0.18 -0.04 0.97 0.94 2kq8A5 VAL 34 HG23 -0.26 -0.08 0.03 -0.04 0.95 0.60 2kq8A5 GLN 35 H 0.01 0.33 0.36 -0.55 8.47 8.63 2kq8A5 GLN 35 HA 0.02 0.17 0.78 -0.75 4.36 4.58 2kq8A5 GLN 35 HB2 0.01 0.01 -0.08 -0.04 2.15 2.05 2kq8A5 GLN 35 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 2kq8A5 GLN 35 HG2 0.00 -0.05 -0.67 -0.04 2.40 1.64 2kq8A5 GLN 35 HG3 0.01 -0.02 -0.12 -0.04 2.39 2.22 2kq8A5 GLN 35 HE21 0.00 0.01 -0.24 -0.04 6.97 6.71 2kq8A5 GLN 35 HE22 0.01 0.27 -0.10 -0.04 7.69 7.83 2kq8A5 VAL 36 H 0.02 0.20 0.13 -0.55 8.24 8.04 2kq8A5 VAL 36 HA 0.03 0.16 1.02 -0.75 4.13 4.59 2kq8A5 VAL 36 HB 0.03 0.00 -0.07 -0.04 2.12 2.05 2kq8A5 VAL 36 HG13 0.03 0.00 0.02 -0.04 0.97 0.99 2kq8A5 VAL 36 HG23 0.05 0.03 -0.30 -0.04 0.95 0.69 2kq8A5 ILE 37 H 0.03 0.41 0.27 -0.55 8.25 8.41 2kq8A5 ILE 37 HA 0.02 0.09 0.57 -0.75 4.18 4.12 2kq8A5 ILE 37 HB 0.04 -0.04 0.15 -0.04 1.89 2.00 2kq8A5 ILE 37 HG12 0.02 -0.02 -0.02 -0.04 1.49 1.43 2kq8A5 ILE 37 HG13 0.02 -0.01 -0.08 -0.04 1.21 1.10 2kq8A5 ILE 37 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.86 2kq8A5 ILE 37 HD13 0.02 0.04 -0.09 -0.04 0.88 0.80 2kq8A5 SER 38 H 0.05 0.26 0.23 -0.55 8.46 8.46 2kq8A5 SER 38 HA 0.04 0.18 0.61 -0.75 4.49 4.57 2kq8A5 SER 38 HB2 0.04 0.09 -0.07 -0.04 3.95 3.96 2kq8A5 SER 38 HB3 0.05 -0.06 0.01 -0.04 3.93 3.90 2kq8A5 GLU 39 H 0.05 0.23 0.19 -0.55 8.60 8.52 2kq8A5 GLU 39 HA 0.09 0.05 1.13 -0.75 4.29 4.81 2kq8A5 GLU 39 HB2 0.07 0.10 0.02 -0.04 2.09 2.24 2kq8A5 GLU 39 HB3 0.07 0.02 -0.06 -0.04 1.99 1.98 2kq8A5 GLU 39 HG2 0.05 0.07 -0.08 -0.04 2.34 2.34 2kq8A5 GLU 39 HG3 0.05 -0.05 -0.05 -0.04 2.34 2.24 2kq8A5 ASN 40 H 0.10 0.36 0.25 -0.55 8.53 8.69 2kq8A5 ASN 40 HA 0.05 0.19 0.78 -0.75 4.76 5.02 2kq8A5 ASN 40 HB2 0.07 0.12 0.05 -0.04 2.88 3.08 2kq8A5 ASN 40 HB3 0.03 -0.08 0.12 -0.04 2.79 2.82 2kq8A5 ASN 40 HD21 0.02 -0.03 0.06 -0.04 7.03 7.04 2kq8A5 ASN 40 HD22 0.03 -0.00 -0.04 -0.04 7.74 7.69 2kq8A5 SER 41 H 0.03 0.17 0.09 -0.55 8.46 8.19 2kq8A5 SER 41 HA 0.04 0.11 0.47 -0.75 4.49 4.37 2kq8A5 SER 41 HB2 0.02 0.01 0.14 -0.04 3.95 4.08 2kq8A5 SER 41 HB3 0.00 0.00 0.25 -0.04 3.93 4.15 2kq8A5 GLY 42 H 0.10 0.53 0.15 -0.55 8.43 8.67 2kq8A5 GLY 42 HA2 0.12 -0.01 0.32 -0.51 4.01 3.92 2kq8A5 GLY 42 HA3 0.02 0.15 0.79 -0.51 4.01 4.46 2kq8A5 TRP 43 H 0.18 0.16 -0.03 -0.55 7.97 7.73 2kq8A5 TRP 43 HA 0.06 0.46 1.14 -0.75 4.62 5.53 2kq8A5 TRP 43 HB2 -0.04 -0.06 0.02 -0.04 3.23 3.11 2kq8A5 TRP 43 HB3 0.07 0.01 -0.06 -0.04 3.23 3.21 2kq8A5 TRP 43 HD1 0.04 0.17 -0.53 -0.04 7.22 6.86 2kq8A5 TRP 43 HE1 0.04 0.00 -0.11 -0.04 10.20 10.09 2kq8A5 TRP 43 HE3 -0.22 -0.02 -0.10 -0.04 7.59 7.22 2kq8A5 TRP 43 HZ2 -0.00 0.00 -0.14 -0.04 7.44 7.26 2kq8A5 TRP 43 HZ3 -0.05 0.00 -0.06 -0.04 7.13 6.98 2kq8A5 TRP 43 HH2 -0.02 -0.00 0.03 -0.04 7.19 7.16 2kq8A5 SER 44 H 0.18 0.74 0.36 -0.55 8.46 9.20 2kq8A5 SER 44 HA 0.16 0.02 1.12 -0.75 4.49 5.04 2kq8A5 SER 44 HB2 0.08 0.02 -0.00 -0.04 3.95 4.01 2kq8A5 SER 44 HB3 0.09 0.07 -0.01 -0.04 3.93 4.03 2kq8A5 LYS 45 H 0.16 0.36 0.36 -0.55 8.42 8.75 2kq8A5 LYS 45 HA 0.19 0.16 0.80 -0.75 4.32 4.72 2kq8A5 LYS 45 HB2 0.29 -0.03 0.13 -0.04 1.87 2.22 2kq8A5 LYS 45 HB3 0.12 0.01 0.29 -0.04 1.79 2.18 2kq8A5 LYS 45 HG2 0.04 -0.02 -0.13 -0.04 1.46 1.31 2kq8A5 LYS 45 HG3 0.05 0.06 0.11 -0.04 1.46 1.64 2kq8A5 LYS 45 HD2 0.10 -0.04 0.02 -0.04 1.69 1.72 2kq8A5 LYS 45 HD3 0.09 0.00 0.00 -0.04 1.68 1.73 2kq8A5 LYS 45 HE2 0.39 0.01 -0.00 -0.04 2.99 3.34 2kq8A5 LYS 45 HE3 0.26 -0.01 0.01 -0.04 2.99 3.21 2kq8A5 ILE 46 H -0.10 0.56 0.45 -0.55 8.25 8.62 2kq8A5 ILE 46 HA 0.01 0.14 1.11 -0.75 4.18 4.69 2kq8A5 ILE 46 HB 0.02 -0.00 -0.08 -0.04 1.89 1.79 2kq8A5 ILE 46 HG12 -0.10 0.11 -0.25 -0.04 1.49 1.21 2kq8A5 ILE 46 HG13 -0.07 -0.09 -0.32 -0.04 1.21 0.69 2kq8A5 ILE 46 HG23 0.01 0.01 -0.33 -0.04 0.93 0.58 2kq8A5 ILE 46 HD13 -0.07 -0.02 -0.24 -0.04 0.88 0.51 2kq8A5 ASN 47 H 0.01 0.56 0.28 -0.55 8.53 8.84 2kq8A5 ASN 47 HA -0.01 0.23 0.84 -0.75 4.76 5.06 2kq8A5 ASN 47 HB2 -0.01 0.04 -0.00 -0.04 2.88 2.87 2kq8A5 ASN 47 HB3 -0.00 0.04 0.23 -0.04 2.79 3.02 2kq8A5 ASN 47 HD21 -0.01 0.06 -0.04 -0.04 7.03 6.99 2kq8A5 ASN 47 HD22 -0.01 0.01 -0.12 -0.04 7.74 7.58 2kq8A5 TYR 48 H 0.08 0.71 0.03 -0.55 8.29 8.56 2kq8A5 TYR 48 HA -0.04 0.13 0.77 -0.75 4.56 4.67 2kq8A5 TYR 48 HB2 -0.06 0.03 -0.12 -0.04 3.06 2.87 2kq8A5 TYR 48 HB3 -0.05 0.04 0.07 -0.04 2.98 3.00 2kq8A5 TYR 48 HD2 -0.04 0.04 -0.08 -0.04 7.15 7.04 2kq8A5 TYR 48 HE2 -0.02 0.01 -0.11 -0.04 6.85 6.68 2kq8A5 ASN 49 H -0.10 0.31 -0.14 -0.55 8.53 8.06 2kq8A5 ASN 49 HA -0.10 0.02 0.26 -0.75 4.76 4.19 2kq8A5 ASN 49 HB2 -0.28 0.15 -0.29 -0.04 2.88 2.41 2kq8A5 ASN 49 HB3 -0.12 0.03 0.23 -0.04 2.79 2.88 2kq8A5 ASN 49 HD21 -0.37 0.04 -0.07 -0.04 7.03 6.58 2kq8A5 ASN 49 HD22 -0.24 0.01 -0.02 -0.04 7.74 7.45 2kq8A5 GLY 50 H -0.03 0.07 -0.28 -0.55 8.43 7.65 2kq8A5 GLY 50 HA2 -0.01 0.00 0.25 -0.51 4.01 3.74 2kq8A5 GLY 50 HA3 -0.02 0.17 0.50 -0.51 4.01 4.16 2kq8A5 GLN 51 H 0.01 0.30 -0.71 -0.55 8.47 7.53 2kq8A5 GLN 51 HA -0.00 0.18 0.90 -0.75 4.36 4.69 2kq8A5 GLN 51 HB2 0.02 -0.00 0.05 -0.04 2.15 2.17 2kq8A5 GLN 51 HB3 0.03 0.02 -0.02 -0.04 2.02 2.01 2kq8A5 GLN 51 HG2 0.12 0.49 0.09 -0.04 2.40 3.07 2kq8A5 GLN 51 HG3 0.11 -0.06 -0.17 -0.04 2.39 2.22 2kq8A5 GLN 51 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.93 2kq8A5 GLN 51 HE22 0.06 -0.02 -0.01 -0.04 7.69 7.67 2kq8A5 THR 52 H -0.03 0.13 0.15 -0.55 8.28 7.98 2kq8A5 THR 52 HA -0.11 0.14 0.55 -0.75 4.39 4.22 2kq8A5 THR 52 HB -0.07 -0.02 0.11 -0.04 4.32 4.30 2kq8A5 THR 52 HG23 -0.23 0.02 -0.02 -0.04 1.22 0.95 2kq8A5 GLY 53 H -0.30 0.36 0.31 -0.55 8.43 8.26 2kq8A5 GLY 53 HA2 -0.28 0.20 0.60 -0.51 4.01 4.02 2kq8A5 GLY 53 HA3 -0.22 -0.04 0.34 -0.51 4.01 3.58 2kq8A5 TYR 54 H -0.20 0.74 0.35 -0.55 8.29 8.63 2kq8A5 TYR 54 HA -0.06 0.29 0.96 -0.75 4.56 5.00 2kq8A5 TYR 54 HB2 -0.31 -0.02 -0.00 -0.04 3.06 2.69 2kq8A5 TYR 54 HB3 0.13 -0.05 -0.05 -0.04 2.98 2.97 2kq8A5 TYR 54 HD2 0.10 0.01 -0.11 -0.04 7.15 7.10 2kq8A5 TYR 54 HE2 0.09 -0.01 -0.06 -0.04 6.85 6.83 2kq8A5 ILE 55 H 0.00 0.51 0.33 -0.55 8.25 8.55 2kq8A5 ILE 55 HA -0.29 0.33 0.97 -0.75 4.18 4.44 2kq8A5 ILE 55 HB -0.06 0.09 0.02 -0.04 1.89 1.90 2kq8A5 ILE 55 HG12 -0.01 -0.00 -0.11 -0.04 1.49 1.33 2kq8A5 ILE 55 HG13 0.01 -0.00 0.04 -0.04 1.21 1.22 2kq8A5 ILE 55 HG23 -0.11 0.01 -0.39 -0.04 0.93 0.40 2kq8A5 ILE 55 HD13 0.04 0.02 -0.42 -0.04 0.88 0.48 2kq8A5 GLY 56 H -0.08 0.24 0.19 -0.55 8.43 8.23 2kq8A5 GLY 56 HA2 0.18 0.24 0.83 -0.51 4.01 4.75 2kq8A5 GLY 56 HA3 0.10 -0.01 0.44 -0.51 4.01 4.03 2kq8A5 THR 57 H 0.20 0.64 0.29 -0.55 8.28 8.86 2kq8A5 THR 57 HA 0.09 0.07 0.11 -0.75 4.39 3.90 2kq8A5 THR 57 HB 0.10 -0.04 0.01 -0.04 4.32 4.35 2kq8A5 THR 57 HG23 0.06 -0.00 -0.04 -0.04 1.22 1.20 2kq8A5 ARG 58 H 0.14 0.01 -0.58 -0.55 8.46 7.48 2kq8A5 ARG 58 HA 0.02 0.08 0.44 -0.75 4.34 4.13 2kq8A5 ARG 58 HB2 0.19 -0.03 0.04 -0.04 1.90 2.06 2kq8A5 ARG 58 HB3 0.09 0.00 -0.01 -0.04 1.80 1.84 2kq8A5 ARG 58 HG2 0.03 0.03 0.03 -0.04 1.67 1.72 2kq8A5 ARG 58 HG3 0.08 -0.04 -0.01 -0.04 1.67 1.66 2kq8A5 ARG 58 HD2 0.11 -0.01 0.00 -0.04 3.22 3.28 2kq8A5 ARG 58 HD3 0.09 0.01 0.00 -0.04 3.22 3.28 2kq8A5 TYR 59 H 0.21 0.51 -0.15 -0.55 8.29 8.30 2kq8A5 TYR 59 HA -0.01 0.04 1.01 -0.75 4.56 4.84 2kq8A5 TYR 59 HB2 -0.02 -0.04 0.14 -0.04 3.06 3.10 2kq8A5 TYR 59 HB3 -0.03 0.16 -0.07 -0.04 2.98 2.99 2kq8A5 TYR 59 HD2 -0.02 0.08 -0.14 -0.04 7.15 7.02 2kq8A5 TYR 59 HE2 -0.01 -0.06 -0.12 -0.04 6.85 6.62 2kq8A5 LEU 60 H -0.01 0.20 0.17 -0.55 8.37 8.18 2kq8A5 LEU 60 HA 0.04 0.32 0.57 -0.75 4.35 4.53 2kq8A5 LEU 60 HB2 0.02 -0.01 -0.22 -0.04 1.64 1.39 2kq8A5 LEU 60 HB3 0.02 -0.02 -0.12 -0.04 1.64 1.48 2kq8A5 LEU 60 HG 0.05 0.30 -0.19 -0.04 1.64 1.76 2kq8A5 LEU 60 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.78 2kq8A5 LEU 60 HD23 0.03 0.03 0.07 -0.04 0.89 0.99 2kq8A5 SER 61 H 0.02 0.20 0.09 -0.55 8.46 8.23 2kq8A5 SER 61 HA -0.01 0.18 0.90 -0.75 4.49 4.80 2kq8A5 SER 61 HB2 0.02 0.01 0.12 -0.04 3.95 4.05 2kq8A5 SER 61 HB3 0.03 0.05 -0.04 -0.04 3.93 3.93 2kq8A5 LYS 62 H 0.10 0.24 0.13 -0.55 8.42 8.33 2kq8A5 LYS 62 HA 0.03 0.19 0.93 -0.75 4.32 4.72 2kq8A5 LYS 62 HB2 0.04 0.06 -0.08 -0.04 1.87 1.85 2kq8A5 LYS 62 HB3 0.06 0.01 0.00 -0.04 1.79 1.83 2kq8A5 LYS 62 HG2 0.03 -0.17 -0.01 -0.04 1.46 1.27 2kq8A5 LYS 62 HG3 0.03 0.03 0.10 -0.04 1.46 1.57 2kq8A5 LYS 62 HD2 0.03 0.05 -0.04 -0.04 1.69 1.69 2kq8A5 LYS 62 HD3 0.03 0.03 -0.03 -0.04 1.68 1.67 2kq8A5 LYS 62 HE2 0.04 -0.06 -0.00 -0.04 2.99 2.92 2kq8A5 LYS 62 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 2kq8A5 LEU 63 H 0.02 0.15 0.14 -0.55 8.37 8.13 2kq8A5 LEU 63 HA -0.03 0.08 0.44 -0.75 4.35 4.08 2kq8A5 LEU 63 HB2 -0.01 0.03 0.14 -0.04 1.64 1.76 2kq8A5 LEU 63 HB3 0.00 -0.06 0.16 -0.04 1.64 1.69 2kq8A5 LEU 63 HG -0.03 0.19 -0.10 -0.04 1.64 1.65 2kq8A5 LEU 63 HD13 -0.06 -0.01 0.06 -0.04 0.93 0.88 2kq8A5 LEU 63 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2kq8A5 GLU 64 H 0.02 -0.01 -0.01 -0.55 8.60 8.04 2kq8A5 GLU 64 HA 0.08 0.04 0.23 -0.75 4.29 3.89 2kq8A5 GLU 64 HB2 0.05 0.04 0.05 -0.04 2.09 2.20 2kq8A5 GLU 64 HB3 0.00 0.02 -0.23 -0.04 1.99 1.75 2kq8A5 GLU 64 HG2 0.05 -0.18 0.01 -0.04 2.34 2.18 2kq8A5 GLU 64 HG3 -0.02 0.14 -0.04 -0.04 2.34 2.38 2kq8A5 HIS 65 H -0.05 0.15 0.00 -0.55 8.41 7.97 2kq8A5 HIS 65 HA -0.04 0.20 0.42 -0.75 4.63 4.45 2kq8A5 HIS 65 HB2 -0.05 0.02 0.15 -0.04 3.26 3.34 2kq8A5 HIS 65 HB3 -0.03 0.08 0.06 -0.04 3.20 3.26 2kq8A5 HIS 65 HD2 -0.02 -0.06 -0.10 -0.04 6.97 6.74 2kq8A5 HIS 65 HE1 -0.07 -0.00 0.02 -0.04 7.75 7.66 2kq8A5 HIS 66 H -0.05 0.05 -0.00 -0.55 8.41 7.85 2kq8A5 HIS 66 HA -0.10 0.21 0.77 -0.75 4.63 4.75 2kq8A5 HIS 66 HB2 -0.32 -0.04 0.01 -0.04 3.26 2.87 2kq8A5 HIS 66 HB3 -0.29 0.04 -0.09 -0.04 3.20 2.82 2kq8A5 HIS 66 HD2 -0.08 -0.00 0.03 -0.04 6.97 6.87 2kq8A5 HIS 66 HE1 -0.16 -0.02 -0.06 -0.04 7.75 7.47 2kq8A5 HIS 67 H -0.19 -0.06 0.08 -0.55 8.41 7.70 2kq8A5 HIS 67 HA -0.17 -0.01 0.41 -0.75 4.63 4.10 2kq8A5 HIS 67 HB2 -0.08 0.27 0.25 -0.04 3.26 3.66 2kq8A5 HIS 67 HB3 -0.07 0.04 0.08 -0.04 3.20 3.21 2kq8A5 HIS 67 HD2 -0.04 -0.06 -0.24 -0.04 6.97 6.58 2kq8A5 HIS 67 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.66 2kq8A5 HIS 68 H -0.34 0.09 0.08 -0.55 8.41 7.70 2kq8A5 HIS 68 HA -0.27 0.01 0.26 -0.75 4.63 3.88 2kq8A5 HIS 68 HB2 -0.05 0.01 0.06 -0.04 3.26 3.24 2kq8A5 HIS 68 HB3 -0.07 -0.08 -0.03 -0.04 3.20 2.97 2kq8A5 HIS 68 HD2 -0.07 -0.02 0.06 -0.04 6.97 6.90 2kq8A5 HIS 68 HE1 -0.11 0.01 -0.02 -0.04 7.75 7.59 2kq8A5 HIS 69 H -0.20 0.10 0.17 -0.55 8.41 7.94 2kq8A5 HIS 69 HA 0.01 0.17 0.26 -0.75 4.63 4.32 2kq8A5 HIS 69 HB2 -0.14 -0.04 0.12 -0.04 3.26 3.17 2kq8A5 HIS 69 HB3 -0.04 0.00 0.05 -0.04 3.20 3.18 2kq8A5 HIS 69 HD2 -0.74 0.07 0.09 -0.04 6.97 6.35 2kq8A5 HIS 69 HE1 0.02 0.01 0.00 -0.04 7.75 7.73 2kq8A5 HIS 70 H 0.12 -0.01 -0.25 -0.55 8.41 7.73 2kq8A5 HIS 70 HA 0.02 -0.03 0.11 -0.75 4.63 3.99 2kq8A5 HIS 70 HB2 0.04 0.02 -0.14 -0.04 3.26 3.13 2kq8A5 HIS 70 HB3 0.04 0.36 0.23 -0.04 3.20 3.79 2kq8A5 HIS 70 HD2 0.03 0.04 0.05 -0.04 6.97 7.04 2kq8A5 HIS 70 HE1 0.01 -0.02 0.01 -0.04 7.75 7.71