============================================================================= 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 -6.343 18.819 -9.661 -99.200 -91.000 TYR 6 0.840 -2.983 12.863 -3.933 -99.200 -91.000 TYR 22 0.840 6.544 -5.146 -12.439 -99.200 -91.000 TRP 43 1.040 5.865 5.058 -2.141 -99.200 -91.000 TRP6 43 1.020 7.659 3.530 -2.069 -99.200 -91.000 TYR 48 0.840 -3.857 -8.452 -0.943 -99.200 -91.000 TYR 54 0.840 5.690 1.332 3.425 -99.200 -91.000 TYR 59 0.840 -2.264 6.973 -11.316 -99.200 -91.000 HIS 65 0.900 -21.190 6.703 -9.144 -99.200 -91.000 HIS 66 0.900 -13.459 6.292 -13.719 -99.200 -91.000 HIS 67 0.900 -20.242 10.210 -16.214 -99.200 -91.000 HIS 68 0.900 -17.506 4.717 -20.873 -99.200 -91.000 HIS 69 0.900 -17.042 11.823 -25.158 -99.200 -91.000 HIS 70 0.900 -23.516 8.782 -23.769 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kq8A1 MET 1 HA 0.03 -0.11 0.22 -0.75 4.52 3.90 2kq8A1 MET 1 HB2 0.02 0.01 0.06 -0.04 2.15 2.20 2kq8A1 MET 1 HB3 0.01 0.03 0.00 -0.04 2.03 2.04 2kq8A1 MET 1 HG2 0.02 0.04 -0.12 -0.04 2.63 2.53 2kq8A1 MET 1 HG3 0.02 -0.06 0.06 -0.04 2.56 2.55 2kq8A1 MET 1 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 2kq8A1 ILE 2 H 0.03 0.11 0.11 -0.55 8.25 7.95 2kq8A1 ILE 2 HA 0.03 0.01 0.33 -0.75 4.18 3.80 2kq8A1 ILE 2 HB 0.01 0.26 0.17 -0.04 1.89 2.29 2kq8A1 ILE 2 HG12 0.01 -0.02 -0.01 -0.04 1.49 1.44 2kq8A1 ILE 2 HG13 0.01 -0.10 -0.45 -0.04 1.21 0.64 2kq8A1 ILE 2 HG23 0.01 -0.00 0.12 -0.04 0.93 1.01 2kq8A1 ILE 2 HD13 0.01 0.01 -0.05 -0.04 0.88 0.81 2kq8A1 GLY 3 H 0.03 0.02 -0.44 -0.55 8.43 7.50 2kq8A1 GLY 3 HA2 -0.01 0.24 0.66 -0.51 4.01 4.39 2kq8A1 GLY 3 HA3 0.01 0.05 0.19 -0.51 4.01 3.74 2kq8A1 ASP 4 H 0.06 -0.03 -0.30 -0.55 8.40 7.59 2kq8A1 ASP 4 HA 0.13 0.03 0.52 -0.75 4.63 4.56 2kq8A1 ASP 4 HB2 0.13 -0.04 0.08 -0.04 2.71 2.84 2kq8A1 ASP 4 HB3 0.10 0.05 0.13 -0.04 2.70 2.94 2kq8A1 TYR 5 H -0.16 0.24 0.21 -0.55 8.29 8.02 2kq8A1 TYR 5 HA -0.04 0.22 0.71 -0.75 4.56 4.70 2kq8A1 TYR 5 HB2 -0.07 0.05 -0.20 -0.04 3.06 2.79 2kq8A1 TYR 5 HB3 -0.15 -0.01 0.04 -0.04 2.98 2.82 2kq8A1 TYR 5 HD2 -0.05 0.02 0.04 -0.04 7.15 7.11 2kq8A1 TYR 5 HE2 -0.02 -0.02 0.01 -0.04 6.85 6.77 2kq8A1 TYR 6 H 0.08 0.01 -0.08 -0.55 8.29 7.75 2kq8A1 TYR 6 HA -0.12 0.05 0.49 -0.75 4.56 4.22 2kq8A1 TYR 6 HB2 -0.08 -0.02 0.02 -0.04 3.06 2.94 2kq8A1 TYR 6 HB3 -0.14 0.14 0.14 -0.04 2.98 3.08 2kq8A1 TYR 6 HD2 -0.01 -0.05 0.04 -0.04 7.15 7.09 2kq8A1 TYR 6 HE2 0.03 -0.03 -0.07 -0.04 6.85 6.74 2kq8A1 ILE 7 H -0.14 0.11 0.21 -0.55 8.25 7.88 2kq8A1 ILE 7 HA -0.23 0.12 0.49 -0.75 4.18 3.80 2kq8A1 ILE 7 HB -0.62 0.00 0.09 -0.04 1.89 1.32 2kq8A1 ILE 7 HG12 -0.06 -0.00 0.03 -0.04 1.49 1.41 2kq8A1 ILE 7 HG13 -0.17 0.05 0.06 -0.04 1.21 1.12 2kq8A1 ILE 7 HG23 -0.16 -0.01 -0.15 -0.04 0.93 0.56 2kq8A1 ILE 7 HD13 -0.09 -0.02 0.10 -0.04 0.88 0.84 2kq8A1 ASN 8 H -0.42 0.33 0.04 -0.55 8.53 7.93 2kq8A1 ASN 8 HA -0.20 -0.10 0.44 -0.75 4.76 4.15 2kq8A1 ASN 8 HB2 -0.06 0.02 -0.32 -0.04 2.88 2.48 2kq8A1 ASN 8 HB3 -0.10 0.09 0.18 -0.04 2.79 2.93 2kq8A1 ASN 8 HD21 -0.07 0.06 -0.16 -0.04 7.03 6.82 2kq8A1 ASN 8 HD22 -0.03 -0.13 -0.46 -0.04 7.74 7.07 2kq8A1 ALA 9 H -0.15 0.48 0.45 -0.55 8.40 8.63 2kq8A1 ALA 9 HA -0.23 0.06 0.29 -0.75 4.34 3.71 2kq8A1 ALA 9 HB3 0.03 0.01 -0.11 -0.04 1.41 1.30 2kq8A1 SER 10 H 0.00 0.16 0.01 -0.55 8.46 8.09 2kq8A1 SER 10 HA 0.06 0.12 0.54 -0.75 4.49 4.46 2kq8A1 SER 10 HB2 0.14 -0.01 0.13 -0.04 3.95 4.18 2kq8A1 SER 10 HB3 0.11 0.02 0.05 -0.04 3.93 4.07 2kq8A1 ALA 11 H 0.07 0.20 -0.13 -0.55 8.40 7.98 2kq8A1 ALA 11 HA 0.02 0.20 0.63 -0.75 4.34 4.43 2kq8A1 ALA 11 HB3 -0.00 0.01 -0.06 -0.04 1.41 1.31 2kq8A1 LEU 12 H -0.04 0.17 0.01 -0.55 8.37 7.97 2kq8A1 LEU 12 HA -0.02 -0.02 0.45 -0.75 4.35 4.00 2kq8A1 LEU 12 HB2 -0.06 -0.00 0.06 -0.04 1.64 1.59 2kq8A1 LEU 12 HB3 -0.05 0.25 0.07 -0.04 1.64 1.87 2kq8A1 LEU 12 HG -0.04 -0.05 0.04 -0.04 1.64 1.55 2kq8A1 LEU 12 HD13 -0.04 0.03 0.06 -0.04 0.93 0.94 2kq8A1 LEU 12 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.74 2kq8A1 ASN 13 H -0.01 0.16 0.23 -0.55 8.53 8.37 2kq8A1 ASN 13 HA 0.01 0.24 0.34 -0.75 4.76 4.59 2kq8A1 ASN 13 HB2 0.01 -0.04 0.03 -0.04 2.88 2.84 2kq8A1 ASN 13 HB3 0.01 -0.06 -0.00 -0.04 2.79 2.70 2kq8A1 ASN 13 HD21 0.03 -0.04 -0.12 -0.04 7.03 6.86 2kq8A1 ASN 13 HD22 0.05 -0.04 -0.26 -0.04 7.74 7.45 2kq8A1 VAL 14 H -0.04 0.07 0.19 -0.55 8.24 7.92 2kq8A1 VAL 14 HA -0.04 0.05 0.38 -0.75 4.13 3.76 2kq8A1 VAL 14 HB -0.14 0.19 -0.03 -0.04 2.12 2.09 2kq8A1 VAL 14 HG13 -0.21 0.00 -0.23 -0.04 0.97 0.49 2kq8A1 VAL 14 HG23 0.00 -0.00 -0.02 -0.04 0.95 0.89 2kq8A1 ARG 15 H -0.11 0.51 -0.11 -0.55 8.46 8.20 2kq8A1 ARG 15 HA -0.12 0.08 0.14 -0.75 4.34 3.69 2kq8A1 ARG 15 HB2 -0.18 -0.07 -0.18 -0.04 1.90 1.43 2kq8A1 ARG 15 HB3 -0.12 -0.11 0.18 -0.04 1.80 1.70 2kq8A1 ARG 15 HG2 -0.13 0.17 0.15 -0.04 1.67 1.82 2kq8A1 ARG 15 HG3 -0.18 0.00 -0.26 -0.04 1.67 1.18 2kq8A1 ARG 15 HD2 -0.09 0.01 -0.05 -0.04 3.22 3.05 2kq8A1 ARG 15 HD3 -0.12 -0.04 -0.02 -0.04 3.22 3.00 2kq8A1 SER 16 H -0.10 0.17 0.17 -0.55 8.46 8.15 2kq8A1 SER 16 HA 0.02 -0.15 0.40 -0.75 4.49 4.01 2kq8A1 SER 16 HB2 -0.01 0.18 -0.03 -0.04 3.95 4.05 2kq8A1 SER 16 HB3 -0.03 0.23 0.29 -0.04 3.93 4.37 2kq8A1 GLY 17 H -0.10 0.01 -0.63 -0.55 8.43 7.17 2kq8A1 GLY 17 HA2 -0.11 0.22 0.81 -0.51 4.01 4.41 2kq8A1 GLY 17 HA3 -0.08 0.28 0.28 -0.51 4.01 3.98 2kq8A1 GLU 18 H -0.13 -0.08 -0.20 -0.55 8.60 7.65 2kq8A1 GLU 18 HA -0.20 0.20 0.87 -0.75 4.29 4.41 2kq8A1 GLU 18 HB2 -0.36 -0.29 0.08 -0.04 2.09 1.47 2kq8A1 GLU 18 HB3 -0.85 0.10 0.05 -0.04 1.99 1.24 2kq8A1 GLU 18 HG2 -0.50 0.52 0.29 -0.04 2.34 2.60 2kq8A1 GLU 18 HG3 -0.30 -0.09 0.10 -0.04 2.34 2.01 2kq8A1 GLY 19 H -0.06 -0.09 -0.03 -0.55 8.43 7.70 2kq8A1 GLY 19 HA2 0.03 0.07 0.24 -0.51 4.01 3.84 2kq8A1 GLY 19 HA3 0.02 0.30 0.80 -0.51 4.01 4.62 2kq8A1 THR 20 H -0.09 -0.17 -0.05 -0.55 8.28 7.42 2kq8A1 THR 20 HA 0.05 0.28 0.77 -0.75 4.39 4.74 2kq8A1 THR 20 HB -0.18 -0.06 0.09 -0.04 4.32 4.14 2kq8A1 THR 20 HG23 0.14 0.03 -0.03 -0.04 1.22 1.31 2kq8A1 ASN 21 H -0.09 -0.04 0.06 -0.55 8.53 7.92 2kq8A1 ASN 21 HA -0.13 0.23 0.82 -0.75 4.76 4.93 2kq8A1 ASN 21 HB2 -0.08 -0.02 0.22 -0.04 2.88 2.96 2kq8A1 ASN 21 HB3 -0.09 -0.00 0.14 -0.04 2.79 2.79 2kq8A1 ASN 21 HD21 -0.07 -0.04 0.06 -0.04 7.03 6.93 2kq8A1 ASN 21 HD22 -0.02 0.05 0.01 -0.04 7.74 7.73 2kq8A1 TYR 22 H -0.31 0.32 0.02 -0.55 8.29 7.78 2kq8A1 TYR 22 HA -0.09 -0.01 0.62 -0.75 4.56 4.32 2kq8A1 TYR 22 HB2 -0.07 0.16 0.25 -0.04 3.06 3.36 2kq8A1 TYR 22 HB3 -0.07 -0.11 0.03 -0.04 2.98 2.79 2kq8A1 TYR 22 HD2 -0.04 -0.00 -0.16 -0.04 7.15 6.91 2kq8A1 TYR 22 HE2 -0.02 0.04 -0.05 -0.04 6.85 6.78 2kq8A1 ARG 23 H -0.25 0.03 -0.26 -0.55 8.46 7.43 2kq8A1 ARG 23 HA -0.02 0.28 0.78 -0.75 4.34 4.62 2kq8A1 ARG 23 HB2 -0.37 -0.07 0.00 -0.04 1.90 1.42 2kq8A1 ARG 23 HB3 -0.15 0.03 -0.04 -0.04 1.80 1.60 2kq8A1 ARG 23 HG2 -0.04 0.05 0.12 -0.04 1.67 1.76 2kq8A1 ARG 23 HG3 -0.07 -0.00 0.00 -0.04 1.67 1.56 2kq8A1 ARG 23 HD2 -0.04 0.01 0.01 -0.04 3.22 3.16 2kq8A1 ARG 23 HD3 -0.09 -0.02 -0.01 -0.04 3.22 3.06 2kq8A1 ILE 24 H -0.09 0.02 -0.23 -0.55 8.25 7.40 2kq8A1 ILE 24 HA -0.06 0.13 0.42 -0.75 4.18 3.91 2kq8A1 ILE 24 HB -0.10 -0.05 0.12 -0.04 1.89 1.82 2kq8A1 ILE 24 HG12 -0.06 0.06 -0.03 -0.04 1.49 1.42 2kq8A1 ILE 24 HG13 -0.09 -0.17 -0.02 -0.04 1.21 0.89 2kq8A1 ILE 24 HG23 -0.06 0.02 -0.14 -0.04 0.93 0.71 2kq8A1 ILE 24 HD13 -0.05 0.02 0.05 -0.04 0.88 0.86 2kq8A1 ILE 25 H -0.11 0.07 -0.06 -0.55 8.25 7.59 2kq8A1 ILE 25 HA -0.15 0.24 0.66 -0.75 4.18 4.18 2kq8A1 ILE 25 HB -0.35 -0.03 -0.24 -0.04 1.89 1.23 2kq8A1 ILE 25 HG12 -0.38 0.16 -0.30 -0.04 1.49 0.93 2kq8A1 ILE 25 HG13 -0.22 -0.21 -0.53 -0.04 1.21 0.21 2kq8A1 ILE 25 HG23 -0.80 -0.08 -0.05 -0.04 0.93 -0.04 2kq8A1 ILE 25 HD13 -0.57 0.02 -0.21 -0.04 0.88 0.08 2kq8A1 GLY 26 H -0.16 0.11 -0.08 -0.55 8.43 7.75 2kq8A1 GLY 26 HA2 -0.06 0.31 0.85 -0.51 4.01 4.61 2kq8A1 GLY 26 HA3 -0.05 0.02 0.30 -0.51 4.01 3.78 2kq8A1 ALA 27 H -0.02 0.27 0.06 -0.55 8.40 8.16 2kq8A1 ALA 27 HA -0.02 -0.07 1.03 -0.75 4.34 4.52 2kq8A1 ALA 27 HB3 -0.01 0.02 0.07 -0.04 1.41 1.46 2kq8A1 LEU 28 H 0.01 0.08 0.00 -0.55 8.37 7.92 2kq8A1 LEU 28 HA 0.03 0.20 0.43 -0.75 4.35 4.25 2kq8A1 LEU 28 HB2 0.05 0.01 0.19 -0.04 1.64 1.85 2kq8A1 LEU 28 HB3 0.03 0.10 0.13 -0.04 1.64 1.87 2kq8A1 LEU 28 HG 0.04 -0.20 -0.34 -0.04 1.64 1.09 2kq8A1 LEU 28 HD13 0.21 0.01 -0.05 -0.04 0.93 1.05 2kq8A1 LEU 28 HD23 0.09 0.01 -0.04 -0.04 0.89 0.91 2kq8A1 PRO 29 HA 0.04 0.23 0.59 -0.51 4.44 4.79 2kq8A1 PRO 29 HB2 0.02 0.08 0.03 -0.04 2.28 2.36 2kq8A1 PRO 29 HB3 0.02 0.04 0.05 -0.04 2.02 2.10 2kq8A1 PRO 29 HG2 0.02 0.06 0.04 -0.04 2.03 2.11 2kq8A1 PRO 29 HG3 0.01 -0.10 0.06 -0.04 2.03 1.95 2kq8A1 PRO 29 HD2 0.02 0.21 0.10 -0.04 3.68 3.97 2kq8A1 PRO 29 HD3 0.02 -0.06 -0.02 -0.04 3.65 3.54 2kq8A1 GLN 30 H 0.02 0.15 0.10 -0.55 8.47 8.20 2kq8A1 GLN 30 HA 0.01 -0.03 0.42 -0.75 4.36 4.01 2kq8A1 GLN 30 HB2 0.02 -0.01 -0.08 -0.04 2.15 2.03 2kq8A1 GLN 30 HB3 0.02 0.20 0.11 -0.04 2.02 2.31 2kq8A1 GLN 30 HG2 0.02 -0.02 -0.03 -0.04 2.40 2.33 2kq8A1 GLN 30 HG3 0.02 0.03 -0.16 -0.04 2.39 2.23 2kq8A1 GLN 30 HE21 0.02 0.02 0.01 -0.04 6.97 6.97 2kq8A1 GLN 30 HE22 0.01 -0.00 0.03 -0.04 7.69 7.68 2kq8A1 GLY 31 H 0.01 0.15 0.07 -0.55 8.43 8.12 2kq8A1 GLY 31 HA2 0.01 -0.02 0.37 -0.51 4.01 3.86 2kq8A1 GLY 31 HA3 0.01 0.23 0.80 -0.51 4.01 4.54 2kq8A1 GLN 32 H 0.02 0.08 -0.68 -0.55 8.47 7.34 2kq8A1 GLN 32 HA 0.00 0.15 0.74 -0.75 4.36 4.51 2kq8A1 GLN 32 HB2 0.03 0.28 0.04 -0.04 2.15 2.46 2kq8A1 GLN 32 HB3 0.02 -0.18 0.20 -0.04 2.02 2.02 2kq8A1 GLN 32 HG2 0.03 -0.02 0.01 -0.04 2.40 2.37 2kq8A1 GLN 32 HG3 0.01 -0.02 -0.07 -0.04 2.39 2.27 2kq8A1 GLN 32 HE21 0.01 0.08 -0.08 -0.04 6.97 6.94 2kq8A1 GLN 32 HE22 0.01 -0.05 -0.12 -0.04 7.69 7.50 2kq8A1 LYS 33 H -0.01 0.09 0.15 -0.55 8.42 8.09 2kq8A1 LYS 33 HA -0.02 0.11 0.59 -0.75 4.32 4.24 2kq8A1 LYS 33 HB2 -0.04 0.03 0.09 -0.04 1.87 1.90 2kq8A1 LYS 33 HB3 -0.09 0.01 0.08 -0.04 1.79 1.75 2kq8A1 LYS 33 HG2 -0.08 -0.01 0.01 -0.04 1.46 1.34 2kq8A1 LYS 33 HG3 -0.04 -0.01 0.10 -0.04 1.46 1.47 2kq8A1 LYS 33 HD2 -0.06 -0.01 0.03 -0.04 1.69 1.60 2kq8A1 LYS 33 HD3 -0.05 0.03 0.02 -0.04 1.68 1.64 2kq8A1 LYS 33 HE2 -0.12 0.02 0.00 -0.04 2.99 2.85 2kq8A1 LYS 33 HE3 -0.16 -0.06 -0.00 -0.04 2.99 2.73 2kq8A1 VAL 34 H -0.02 0.06 0.12 -0.55 8.24 7.85 2kq8A1 VAL 34 HA -0.01 -0.03 0.47 -0.75 4.13 3.80 2kq8A1 VAL 34 HB 0.07 0.28 0.24 -0.04 2.12 2.67 2kq8A1 VAL 34 HG13 0.15 0.00 -0.18 -0.04 0.97 0.90 2kq8A1 VAL 34 HG23 -0.17 -0.04 -0.03 -0.04 0.95 0.66 2kq8A1 GLN 35 H 0.01 0.16 0.18 -0.55 8.47 8.28 2kq8A1 GLN 35 HA 0.02 0.16 0.71 -0.75 4.36 4.50 2kq8A1 GLN 35 HB2 0.01 -0.01 0.14 -0.04 2.15 2.24 2kq8A1 GLN 35 HB3 0.01 0.03 -0.12 -0.04 2.02 1.90 2kq8A1 GLN 35 HG2 0.00 -0.11 -0.04 -0.04 2.40 2.21 2kq8A1 GLN 35 HG3 0.00 0.10 -0.38 -0.04 2.39 2.07 2kq8A1 GLN 35 HE21 0.00 0.01 -0.06 -0.04 6.97 6.88 2kq8A1 GLN 35 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 2kq8A1 VAL 36 H 0.01 0.13 0.11 -0.55 8.24 7.93 2kq8A1 VAL 36 HA -0.00 0.13 0.66 -0.75 4.13 4.16 2kq8A1 VAL 36 HB 0.00 -0.03 -0.12 -0.04 2.12 1.93 2kq8A1 VAL 36 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.85 2kq8A1 VAL 36 HG23 -0.00 0.01 0.03 -0.04 0.95 0.94 2kq8A1 ILE 37 H -0.00 0.63 0.38 -0.55 8.25 8.70 2kq8A1 ILE 37 HA 0.00 0.10 0.60 -0.75 4.18 4.12 2kq8A1 ILE 37 HB -0.01 -0.00 0.21 -0.04 1.89 2.06 2kq8A1 ILE 37 HG12 -0.01 -0.02 0.03 -0.04 1.49 1.45 2kq8A1 ILE 37 HG13 -0.01 0.05 0.05 -0.04 1.21 1.26 2kq8A1 ILE 37 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.83 2kq8A1 ILE 37 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.70 2kq8A1 SER 38 H 0.01 0.24 0.24 -0.55 8.46 8.41 2kq8A1 SER 38 HA 0.02 0.09 0.45 -0.75 4.49 4.30 2kq8A1 SER 38 HB2 0.03 0.07 0.02 -0.04 3.95 4.03 2kq8A1 SER 38 HB3 0.02 0.19 0.07 -0.04 3.93 4.17 2kq8A1 GLU 39 H 0.04 0.18 0.13 -0.55 8.60 8.41 2kq8A1 GLU 39 HA 0.10 0.07 0.74 -0.75 4.29 4.44 2kq8A1 GLU 39 HB2 0.05 0.00 0.07 -0.04 2.09 2.18 2kq8A1 GLU 39 HB3 0.08 0.06 -0.12 -0.04 1.99 1.97 2kq8A1 GLU 39 HG2 0.01 0.05 -0.04 -0.04 2.34 2.32 2kq8A1 GLU 39 HG3 0.02 -0.05 -0.08 -0.04 2.34 2.19 2kq8A1 ASN 40 H 0.17 0.88 0.33 -0.55 8.53 9.37 2kq8A1 ASN 40 HA 0.07 0.13 0.92 -0.75 4.76 5.12 2kq8A1 ASN 40 HB2 0.12 0.04 -0.15 -0.04 2.88 2.85 2kq8A1 ASN 40 HB3 0.26 0.00 0.11 -0.04 2.79 3.12 2kq8A1 ASN 40 HD21 0.22 -0.01 -0.04 -0.04 7.03 7.16 2kq8A1 ASN 40 HD22 0.08 0.01 -0.05 -0.04 7.74 7.74 2kq8A1 SER 41 H 0.02 0.23 0.08 -0.55 8.46 8.24 2kq8A1 SER 41 HA -0.04 0.06 0.32 -0.75 4.49 4.08 2kq8A1 SER 41 HB2 -0.06 -0.02 -0.13 -0.04 3.95 3.70 2kq8A1 SER 41 HB3 -0.13 0.22 0.02 -0.04 3.93 4.00 2kq8A1 GLY 42 H 0.04 0.05 -0.74 -0.55 8.43 7.23 2kq8A1 GLY 42 HA2 0.05 0.00 0.28 -0.51 4.01 3.83 2kq8A1 GLY 42 HA3 -0.08 0.23 0.86 -0.51 4.01 4.50 2kq8A1 TRP 43 H 0.03 0.25 -0.14 -0.55 7.97 7.56 2kq8A1 TRP 43 HA 0.06 0.06 0.83 -0.75 4.62 4.82 2kq8A1 TRP 43 HB2 0.06 0.06 0.05 -0.04 3.23 3.36 2kq8A1 TRP 43 HB3 0.20 -0.02 0.08 -0.04 3.23 3.45 2kq8A1 TRP 43 HD1 0.04 -0.05 -0.17 -0.04 7.22 6.99 2kq8A1 TRP 43 HE1 0.02 0.05 -0.06 -0.04 10.20 10.17 2kq8A1 TRP 43 HE3 -0.24 0.01 -0.06 -0.04 7.59 7.26 2kq8A1 TRP 43 HZ2 0.00 0.05 -0.08 -0.04 7.44 7.37 2kq8A1 TRP 43 HZ3 -0.10 0.01 -0.04 -0.04 7.13 6.96 2kq8A1 TRP 43 HH2 -0.02 0.02 -0.05 -0.04 7.19 7.09 2kq8A1 SER 44 H 0.24 0.72 0.37 -0.55 8.46 9.24 2kq8A1 SER 44 HA 0.14 0.06 0.87 -0.75 4.49 4.80 2kq8A1 SER 44 HB2 0.04 0.02 -0.01 -0.04 3.95 3.97 2kq8A1 SER 44 HB3 0.03 0.00 -0.12 -0.04 3.93 3.81 2kq8A1 LYS 45 H 0.07 0.74 0.37 -0.55 8.42 9.04 2kq8A1 LYS 45 HA -0.24 0.17 0.81 -0.75 4.32 4.31 2kq8A1 LYS 45 HB2 0.01 0.12 0.36 -0.04 1.87 2.33 2kq8A1 LYS 45 HB3 -0.06 -0.03 0.07 -0.04 1.79 1.73 2kq8A1 LYS 45 HG2 0.15 -0.01 0.03 -0.04 1.46 1.58 2kq8A1 LYS 45 HG3 0.06 -0.01 0.02 -0.04 1.46 1.48 2kq8A1 LYS 45 HD2 -0.60 0.08 0.08 -0.04 1.69 1.21 2kq8A1 LYS 45 HD3 0.05 -0.01 -0.00 -0.04 1.68 1.67 2kq8A1 LYS 45 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2kq8A1 LYS 45 HE3 -0.12 -0.01 -0.04 -0.04 2.99 2.78 2kq8A1 ILE 46 H -0.18 0.52 0.35 -0.55 8.25 8.39 2kq8A1 ILE 46 HA -0.03 0.13 0.81 -0.75 4.18 4.33 2kq8A1 ILE 46 HB 0.01 0.01 -0.09 -0.04 1.89 1.78 2kq8A1 ILE 46 HG12 -0.05 -0.08 -0.17 -0.04 1.49 1.15 2kq8A1 ILE 46 HG13 -0.04 0.15 -0.15 -0.04 1.21 1.13 2kq8A1 ILE 46 HG23 -0.01 0.01 -0.32 -0.04 0.93 0.57 2kq8A1 ILE 46 HD13 -0.08 0.00 -0.20 -0.04 0.88 0.56 2kq8A1 ASN 47 H -0.00 0.25 0.12 -0.55 8.53 8.35 2kq8A1 ASN 47 HA -0.00 0.20 0.87 -0.75 4.76 5.07 2kq8A1 ASN 47 HB2 -0.03 0.03 -0.06 -0.04 2.88 2.79 2kq8A1 ASN 47 HB3 -0.01 -0.02 0.14 -0.04 2.79 2.85 2kq8A1 ASN 47 HD21 -0.02 0.02 -0.07 -0.04 7.03 6.92 2kq8A1 ASN 47 HD22 -0.01 0.05 -0.13 -0.04 7.74 7.61 2kq8A1 TYR 48 H 0.10 0.79 0.05 -0.55 8.29 8.69 2kq8A1 TYR 48 HA -0.03 0.13 0.67 -0.75 4.56 4.58 2kq8A1 TYR 48 HB2 -0.03 -0.02 -0.14 -0.04 3.06 2.83 2kq8A1 TYR 48 HB3 -0.03 0.09 0.10 -0.04 2.98 3.10 2kq8A1 TYR 48 HD2 -0.02 0.02 -0.08 -0.04 7.15 7.03 2kq8A1 TYR 48 HE2 -0.01 0.05 -0.07 -0.04 6.85 6.78 2kq8A1 ASN 49 H -0.13 0.27 0.05 -0.55 8.53 8.17 2kq8A1 ASN 49 HA -0.13 0.03 0.31 -0.75 4.76 4.22 2kq8A1 ASN 49 HB2 -0.48 -0.03 -0.21 -0.04 2.88 2.11 2kq8A1 ASN 49 HB3 -0.19 0.17 0.09 -0.04 2.79 2.82 2kq8A1 ASN 49 HD21 -0.06 0.03 0.15 -0.04 7.03 7.10 2kq8A1 ASN 49 HD22 -0.06 -0.00 0.04 -0.04 7.74 7.67 2kq8A1 GLY 50 H -0.03 0.05 -0.30 -0.55 8.43 7.60 2kq8A1 GLY 50 HA2 -0.01 -0.01 0.24 -0.51 4.01 3.71 2kq8A1 GLY 50 HA3 -0.01 0.20 0.49 -0.51 4.01 4.17 2kq8A1 GLN 51 H 0.03 0.35 -0.74 -0.55 8.47 7.56 2kq8A1 GLN 51 HA 0.02 0.16 0.98 -0.75 4.36 4.76 2kq8A1 GLN 51 HB2 0.04 0.03 -0.02 -0.04 2.15 2.16 2kq8A1 GLN 51 HB3 0.04 0.02 0.00 -0.04 2.02 2.04 2kq8A1 GLN 51 HG2 0.10 0.24 0.04 -0.04 2.40 2.75 2kq8A1 GLN 51 HG3 0.16 -0.13 0.03 -0.04 2.39 2.41 2kq8A1 GLN 51 HE21 0.05 -0.07 -0.09 -0.04 6.97 6.82 2kq8A1 GLN 51 HE22 0.05 0.05 -0.03 -0.04 7.69 7.72 2kq8A1 THR 52 H 0.01 0.16 0.15 -0.55 8.28 8.06 2kq8A1 THR 52 HA -0.02 0.08 0.59 -0.75 4.39 4.28 2kq8A1 THR 52 HB 0.00 0.01 0.02 -0.04 4.32 4.30 2kq8A1 THR 52 HG23 -0.08 0.01 0.06 -0.04 1.22 1.17 2kq8A1 GLY 53 H -0.12 0.52 0.41 -0.55 8.43 8.68 2kq8A1 GLY 53 HA2 0.01 0.07 0.54 -0.51 4.01 4.12 2kq8A1 GLY 53 HA3 -0.06 0.03 0.36 -0.51 4.01 3.84 2kq8A1 TYR 54 H 0.04 0.18 0.24 -0.55 8.29 8.20 2kq8A1 TYR 54 HA 0.02 0.37 0.91 -0.75 4.56 5.10 2kq8A1 TYR 54 HB2 0.09 -0.06 0.07 -0.04 3.06 3.12 2kq8A1 TYR 54 HB3 0.31 -0.02 0.00 -0.04 2.98 3.24 2kq8A1 TYR 54 HD2 0.22 -0.04 -0.19 -0.04 7.15 7.10 2kq8A1 TYR 54 HE2 0.11 0.00 -0.07 -0.04 6.85 6.85 2kq8A1 ILE 55 H 0.04 0.43 0.30 -0.55 8.25 8.46 2kq8A1 ILE 55 HA -0.44 0.05 0.80 -0.75 4.18 3.84 2kq8A1 ILE 55 HB -0.12 0.07 -0.04 -0.04 1.89 1.77 2kq8A1 ILE 55 HG12 -0.05 0.23 -0.09 -0.04 1.49 1.54 2kq8A1 ILE 55 HG13 -0.04 -0.05 -0.01 -0.04 1.21 1.07 2kq8A1 ILE 55 HG23 -0.14 0.01 -0.26 -0.04 0.93 0.51 2kq8A1 ILE 55 HD13 -0.02 -0.01 -0.33 -0.04 0.88 0.48 2kq8A1 GLY 56 H -0.23 0.16 0.01 -0.55 8.43 7.83 2kq8A1 GLY 56 HA2 0.20 0.07 0.65 -0.51 4.01 4.41 2kq8A1 GLY 56 HA3 0.04 0.13 0.41 -0.51 4.01 4.09 2kq8A1 THR 57 H 0.18 0.30 0.28 -0.55 8.28 8.49 2kq8A1 THR 57 HA -0.06 0.10 0.21 -0.75 4.39 3.89 2kq8A1 THR 57 HB -0.06 0.03 0.03 -0.04 4.32 4.29 2kq8A1 THR 57 HG23 -0.26 -0.01 0.00 -0.04 1.22 0.90 2kq8A1 ARG 58 H 0.11 -0.02 -0.73 -0.55 8.46 7.26 2kq8A1 ARG 58 HA 0.16 0.02 0.40 -0.75 4.34 4.17 2kq8A1 ARG 58 HB2 0.30 0.07 0.03 -0.04 1.90 2.25 2kq8A1 ARG 58 HB3 0.21 -0.02 0.03 -0.04 1.80 1.98 2kq8A1 ARG 58 HG2 0.24 0.01 0.01 -0.04 1.67 1.89 2kq8A1 ARG 58 HG3 0.21 -0.08 0.01 -0.04 1.67 1.77 2kq8A1 ARG 58 HD2 0.20 0.04 0.01 -0.04 3.22 3.43 2kq8A1 ARG 58 HD3 0.18 0.00 0.01 -0.04 3.22 3.38 2kq8A1 TYR 59 H 0.15 0.39 -0.16 -0.55 8.29 8.11 2kq8A1 TYR 59 HA -0.02 0.13 1.02 -0.75 4.56 4.94 2kq8A1 TYR 59 HB2 -0.02 0.02 0.07 -0.04 3.06 3.09 2kq8A1 TYR 59 HB3 -0.03 0.00 -0.13 -0.04 2.98 2.78 2kq8A1 TYR 59 HD2 -0.01 -0.02 -0.20 -0.04 7.15 6.88 2kq8A1 TYR 59 HE2 -0.01 -0.02 -0.13 -0.04 6.85 6.65 2kq8A1 LEU 60 H -0.03 0.37 0.20 -0.55 8.37 8.36 2kq8A1 LEU 60 HA 0.02 0.08 0.46 -0.75 4.35 4.14 2kq8A1 LEU 60 HB2 -0.06 -0.01 -0.20 -0.04 1.64 1.33 2kq8A1 LEU 60 HB3 -0.02 -0.06 -0.00 -0.04 1.64 1.52 2kq8A1 LEU 60 HG -0.04 0.14 -0.53 -0.04 1.64 1.17 2kq8A1 LEU 60 HD13 -0.07 -0.02 -0.13 -0.04 0.93 0.68 2kq8A1 LEU 60 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 2kq8A1 SER 61 H 0.01 0.15 0.06 -0.55 8.46 8.13 2kq8A1 SER 61 HA 0.02 0.34 1.06 -0.75 4.49 5.16 2kq8A1 SER 61 HB2 0.04 0.02 -0.02 -0.04 3.95 3.95 2kq8A1 SER 61 HB3 0.04 0.04 0.01 -0.04 3.93 3.99 2kq8A1 LYS 62 H 0.02 0.02 0.13 -0.55 8.42 8.04 2kq8A1 LYS 62 HA 0.03 0.09 0.36 -0.75 4.32 4.04 2kq8A1 LYS 62 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 2kq8A1 LYS 62 HB3 0.01 0.15 -0.02 -0.04 1.79 1.89 2kq8A1 LYS 62 HG2 -0.01 0.01 -0.18 -0.04 1.46 1.24 2kq8A1 LYS 62 HG3 -0.00 -0.09 -0.21 -0.04 1.46 1.11 2kq8A1 LYS 62 HD2 0.02 0.07 -0.53 -0.04 1.69 1.20 2kq8A1 LYS 62 HD3 0.02 -0.00 -0.13 -0.04 1.68 1.52 2kq8A1 LYS 62 HE2 0.02 -0.03 -0.12 -0.04 2.99 2.82 2kq8A1 LYS 62 HE3 0.02 0.03 -0.14 -0.04 2.99 2.85 2kq8A1 LEU 63 H 0.02 -0.03 0.12 -0.55 8.37 7.94 2kq8A1 LEU 63 HA 0.04 0.21 0.66 -0.75 4.35 4.51 2kq8A1 LEU 63 HB2 -0.01 0.00 0.10 -0.04 1.64 1.70 2kq8A1 LEU 63 HB3 -0.03 -0.02 0.20 -0.04 1.64 1.76 2kq8A1 LEU 63 HG 0.03 -0.03 0.19 -0.04 1.64 1.79 2kq8A1 LEU 63 HD13 0.03 0.02 0.04 -0.04 0.93 0.97 2kq8A1 LEU 63 HD23 -0.07 0.01 0.11 -0.04 0.89 0.90 2kq8A1 GLU 64 H 0.09 0.08 -1.03 -0.55 8.60 7.18 2kq8A1 GLU 64 HA 0.30 0.09 0.51 -0.75 4.29 4.43 2kq8A1 GLU 64 HB2 0.04 -0.09 0.09 -0.04 2.09 2.08 2kq8A1 GLU 64 HB3 0.08 0.02 -0.00 -0.04 1.99 2.05 2kq8A1 GLU 64 HG2 0.06 -0.03 -0.15 -0.04 2.34 2.18 2kq8A1 GLU 64 HG3 0.09 0.05 -0.17 -0.04 2.34 2.27 2kq8A1 HIS 65 H -0.10 0.12 0.11 -0.55 8.41 8.00 2kq8A1 HIS 65 HA -0.20 0.01 0.27 -0.75 4.63 3.95 2kq8A1 HIS 65 HB2 -0.04 0.22 -0.03 -0.04 3.26 3.36 2kq8A1 HIS 65 HB3 -0.09 -0.01 0.25 -0.04 3.20 3.31 2kq8A1 HIS 65 HD2 -0.07 -0.01 0.04 -0.04 6.97 6.89 2kq8A1 HIS 65 HE1 -0.04 -0.00 -0.02 -0.04 7.75 7.65 2kq8A1 HIS 66 H -0.32 -0.03 -0.11 -0.55 8.41 7.41 2kq8A1 HIS 66 HA -0.06 0.12 0.65 -0.75 4.63 4.58 2kq8A1 HIS 66 HB2 0.01 0.02 0.01 -0.04 3.26 3.26 2kq8A1 HIS 66 HB3 -0.00 0.26 0.05 -0.04 3.20 3.47 2kq8A1 HIS 66 HD2 0.00 0.14 0.03 -0.04 6.97 7.10 2kq8A1 HIS 66 HE1 0.03 0.01 -0.05 -0.04 7.75 7.69 2kq8A1 HIS 67 H 0.11 0.16 0.18 -0.55 8.41 8.31 2kq8A1 HIS 67 HA -0.17 0.13 0.52 -0.75 4.63 4.35 2kq8A1 HIS 67 HB2 -0.02 0.04 0.14 -0.04 3.26 3.38 2kq8A1 HIS 67 HB3 -0.14 -0.17 0.04 -0.04 3.20 2.88 2kq8A1 HIS 67 HD2 -0.23 -0.04 -0.03 -0.04 6.97 6.62 2kq8A1 HIS 67 HE1 -0.01 0.04 0.02 -0.04 7.75 7.76 2kq8A1 HIS 68 H -0.38 0.16 0.03 -0.55 8.41 7.67 2kq8A1 HIS 68 HA 0.14 0.19 0.72 -0.75 4.63 4.93 2kq8A1 HIS 68 HB2 0.09 0.03 0.18 -0.04 3.26 3.53 2kq8A1 HIS 68 HB3 0.09 0.02 0.05 -0.04 3.20 3.31 2kq8A1 HIS 68 HD2 0.12 0.20 -0.17 -0.04 6.97 7.08 2kq8A1 HIS 68 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 2kq8A1 HIS 69 H 0.16 0.13 -0.76 -0.55 8.41 7.39 2kq8A1 HIS 69 HA 0.05 -0.05 0.29 -0.75 4.63 4.17 2kq8A1 HIS 69 HB2 0.08 -0.02 -0.02 -0.04 3.26 3.26 2kq8A1 HIS 69 HB3 0.13 0.28 0.46 -0.04 3.20 4.02 2kq8A1 HIS 69 HD2 0.04 -0.02 0.00 -0.04 6.97 6.95 2kq8A1 HIS 69 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 2kq8A1 HIS 70 H -0.15 0.06 -0.04 -0.55 8.41 7.73 2kq8A1 HIS 70 HA -0.20 0.04 0.15 -0.75 4.63 3.87 2kq8A1 HIS 70 HB2 -0.29 -0.04 -0.18 -0.04 3.26 2.72 2kq8A1 HIS 70 HB3 -0.06 0.23 0.12 -0.04 3.20 3.44 2kq8A1 HIS 70 HD2 -0.12 -0.01 -0.00 -0.04 6.97 6.79 2kq8A1 HIS 70 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.71