============================================================================= 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 4.845 14.939 -7.851 -99.200 -91.000 TYR 6 0.840 -2.926 19.537 -10.132 -99.200 -91.000 TYR 22 0.840 6.202 -6.068 -11.188 -99.200 -91.000 TRP 43 1.040 4.866 4.619 -1.923 -99.200 -91.000 TRP6 43 1.020 6.684 3.152 -1.641 -99.200 -91.000 TYR 48 0.840 -4.189 -6.225 -0.159 -99.200 -91.000 TYR 54 0.840 4.995 0.590 2.473 -99.200 -91.000 TYR 59 0.840 -0.549 6.848 -11.801 -99.200 -91.000 HIS 65 0.900 -21.969 4.332 -3.808 -99.200 -91.000 HIS 66 0.900 -22.661 -0.427 -10.712 -99.200 -91.000 HIS 67 0.900 -22.141 5.215 -11.763 -99.200 -91.000 HIS 68 0.900 -29.625 1.174 -9.523 -99.200 -91.000 HIS 69 0.900 -27.932 5.421 -17.008 -99.200 -91.000 HIS 70 0.900 -32.670 4.608 -16.490 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kq8A15 MET 1 HA -0.01 -0.08 0.18 -0.75 4.52 3.85 2kq8A15 MET 1 HB2 -0.02 0.00 0.12 -0.04 2.15 2.22 2kq8A15 MET 1 HB3 -0.02 -0.03 -0.01 -0.04 2.03 1.93 2kq8A15 MET 1 HG2 -0.01 0.00 0.02 -0.04 2.63 2.59 2kq8A15 MET 1 HG3 -0.01 -0.01 0.02 -0.04 2.56 2.52 2kq8A15 MET 1 HE3 -0.01 0.00 0.02 -0.04 2.10 2.07 2kq8A15 ILE 2 H -0.00 0.19 0.02 -0.55 8.25 7.90 2kq8A15 ILE 2 HA -0.07 0.08 0.72 -0.75 4.18 4.15 2kq8A15 ILE 2 HB -0.08 0.15 -0.08 -0.04 1.89 1.84 2kq8A15 ILE 2 HG12 -0.42 -0.07 -0.28 -0.04 1.49 0.68 2kq8A15 ILE 2 HG13 -0.20 -0.04 0.04 -0.04 1.21 0.97 2kq8A15 ILE 2 HG23 -0.02 0.01 0.03 -0.04 0.93 0.90 2kq8A15 ILE 2 HD13 -0.22 0.03 -0.05 -0.04 0.88 0.59 2kq8A15 GLY 3 H -0.07 0.22 0.07 -0.55 8.43 8.10 2kq8A15 GLY 3 HA2 0.20 0.24 0.79 -0.51 4.01 4.73 2kq8A15 GLY 3 HA3 0.01 0.06 0.37 -0.51 4.01 3.94 2kq8A15 ASP 4 H -0.23 0.11 -0.05 -0.55 8.40 7.68 2kq8A15 ASP 4 HA -0.35 0.11 0.37 -0.75 4.63 4.01 2kq8A15 ASP 4 HB2 -0.20 0.03 0.12 -0.04 2.71 2.63 2kq8A15 ASP 4 HB3 -0.10 0.07 0.17 -0.04 2.70 2.80 2kq8A15 TYR 5 H -0.06 0.41 -0.71 -0.55 8.29 7.37 2kq8A15 TYR 5 HA -0.04 0.12 0.45 -0.75 4.56 4.34 2kq8A15 TYR 5 HB2 -0.09 -0.05 0.02 -0.04 3.06 2.90 2kq8A15 TYR 5 HB3 -0.05 0.08 -0.12 -0.04 2.98 2.85 2kq8A15 TYR 5 HD2 -0.07 0.02 -0.08 -0.04 7.15 6.97 2kq8A15 TYR 5 HE2 -0.05 0.12 0.00 -0.04 6.85 6.88 2kq8A15 TYR 6 H -0.12 0.02 0.04 -0.55 8.29 7.68 2kq8A15 TYR 6 HA 0.07 -0.10 0.42 -0.75 4.56 4.19 2kq8A15 TYR 6 HB2 0.05 0.24 0.15 -0.04 3.06 3.46 2kq8A15 TYR 6 HB3 0.05 0.05 0.10 -0.04 2.98 3.14 2kq8A15 TYR 6 HD2 0.03 0.06 -0.07 -0.04 7.15 7.13 2kq8A15 TYR 6 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 2kq8A15 ILE 7 H 0.16 -0.03 0.10 -0.55 8.25 7.93 2kq8A15 ILE 7 HA 0.12 0.34 0.62 -0.75 4.18 4.52 2kq8A15 ILE 7 HB 0.06 0.16 0.21 -0.04 1.89 2.28 2kq8A15 ILE 7 HG12 0.08 0.02 -0.24 -0.04 1.49 1.32 2kq8A15 ILE 7 HG13 0.05 0.03 -0.04 -0.04 1.21 1.20 2kq8A15 ILE 7 HG23 -0.00 -0.06 -0.13 -0.04 0.93 0.70 2kq8A15 ILE 7 HD13 0.07 -0.05 0.03 -0.04 0.88 0.88 2kq8A15 ASN 8 H 0.13 0.25 -0.05 -0.55 8.53 8.31 2kq8A15 ASN 8 HA 0.12 -0.16 0.35 -0.75 4.76 4.32 2kq8A15 ASN 8 HB2 0.07 -0.03 -0.03 -0.04 2.88 2.85 2kq8A15 ASN 8 HB3 0.08 -0.05 -0.13 -0.04 2.79 2.64 2kq8A15 ASN 8 HD21 0.08 -0.15 -0.31 -0.04 7.03 6.61 2kq8A15 ASN 8 HD22 0.08 -0.04 -0.05 -0.04 7.74 7.68 2kq8A15 ALA 9 H 0.08 0.32 0.13 -0.55 8.40 8.38 2kq8A15 ALA 9 HA 0.04 0.07 0.48 -0.75 4.34 4.18 2kq8A15 ALA 9 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 2kq8A15 SER 10 H -0.06 0.29 0.23 -0.55 8.46 8.37 2kq8A15 SER 10 HA -0.01 -0.03 0.47 -0.75 4.49 4.16 2kq8A15 SER 10 HB2 -0.02 0.25 -0.05 -0.04 3.95 4.09 2kq8A15 SER 10 HB3 -0.04 -0.00 -0.07 -0.04 3.93 3.77 2kq8A15 ALA 11 H -0.03 0.03 0.07 -0.55 8.40 7.92 2kq8A15 ALA 11 HA -0.04 -0.04 0.30 -0.75 4.34 3.80 2kq8A15 ALA 11 HB3 -0.09 0.07 -0.01 -0.04 1.41 1.34 2kq8A15 LEU 12 H -0.04 0.09 -0.00 -0.55 8.37 7.88 2kq8A15 LEU 12 HA 0.00 0.07 0.28 -0.75 4.35 3.95 2kq8A15 LEU 12 HB2 -0.04 0.16 -0.27 -0.04 1.64 1.45 2kq8A15 LEU 12 HB3 0.11 0.03 0.15 -0.04 1.64 1.90 2kq8A15 LEU 12 HG -0.10 -0.09 -0.14 -0.04 1.64 1.27 2kq8A15 LEU 12 HD13 -0.11 0.02 -0.04 -0.04 0.93 0.75 2kq8A15 LEU 12 HD23 -0.02 0.01 0.03 -0.04 0.89 0.86 2kq8A15 ASN 13 H -0.01 0.01 -0.27 -0.55 8.53 7.71 2kq8A15 ASN 13 HA 0.04 0.28 0.89 -0.75 4.76 5.22 2kq8A15 ASN 13 HB2 0.05 0.05 -0.29 -0.04 2.88 2.65 2kq8A15 ASN 13 HB3 0.01 -0.15 0.09 -0.04 2.79 2.70 2kq8A15 ASN 13 HD21 0.03 0.01 0.11 -0.04 7.03 7.14 2kq8A15 ASN 13 HD22 0.04 0.10 0.03 -0.04 7.74 7.87 2kq8A15 VAL 14 H -0.03 0.06 0.13 -0.55 8.24 7.86 2kq8A15 VAL 14 HA -0.07 0.16 0.43 -0.75 4.13 3.89 2kq8A15 VAL 14 HB -0.11 -0.18 -0.12 -0.04 2.12 1.67 2kq8A15 VAL 14 HG13 -0.17 0.06 -0.04 -0.04 0.97 0.78 2kq8A15 VAL 14 HG23 0.01 0.01 -0.08 -0.04 0.95 0.84 2kq8A15 ARG 15 H -0.09 0.61 -0.38 -0.55 8.46 8.05 2kq8A15 ARG 15 HA -0.09 0.48 0.25 -0.75 4.34 4.23 2kq8A15 ARG 15 HB2 -0.09 0.36 -0.00 -0.04 1.90 2.12 2kq8A15 ARG 15 HB3 -0.04 0.17 0.14 -0.04 1.80 2.04 2kq8A15 ARG 15 HG2 -0.02 -0.17 -0.22 -0.04 1.67 1.21 2kq8A15 ARG 15 HG3 0.01 0.14 -0.01 -0.04 1.67 1.77 2kq8A15 ARG 15 HD2 0.05 -0.03 0.17 -0.04 3.22 3.37 2kq8A15 ARG 15 HD3 -0.01 -0.09 0.18 -0.04 3.22 3.26 2kq8A15 SER 16 H -0.17 0.08 -0.59 -0.55 8.46 7.24 2kq8A15 SER 16 HA -0.11 -0.07 0.28 -0.75 4.49 3.84 2kq8A15 SER 16 HB2 -0.18 -0.04 -0.09 -0.04 3.95 3.59 2kq8A15 SER 16 HB3 -0.12 0.16 0.35 -0.04 3.93 4.28 2kq8A15 GLY 17 H -0.18 0.39 0.09 -0.55 8.43 8.18 2kq8A15 GLY 17 HA2 -0.48 -0.05 0.27 -0.51 4.01 3.24 2kq8A15 GLY 17 HA3 -0.27 0.05 0.27 -0.51 4.01 3.55 2kq8A15 GLU 18 H -0.68 -0.04 0.08 -0.55 8.60 7.41 2kq8A15 GLU 18 HA -0.16 0.35 1.06 -0.75 4.29 4.79 2kq8A15 GLU 18 HB2 -0.37 -0.04 0.03 -0.04 2.09 1.67 2kq8A15 GLU 18 HB3 0.13 -0.17 0.22 -0.04 1.99 2.12 2kq8A15 GLU 18 HG2 0.10 0.06 -0.14 -0.04 2.34 2.32 2kq8A15 GLU 18 HG3 0.05 0.14 0.14 -0.04 2.34 2.63 2kq8A15 GLY 19 H 0.09 0.03 0.18 -0.55 8.43 8.19 2kq8A15 GLY 19 HA2 0.07 0.32 0.83 -0.51 4.01 4.72 2kq8A15 GLY 19 HA3 0.10 0.06 0.30 -0.51 4.01 3.96 2kq8A15 THR 20 H 0.02 -0.19 0.08 -0.55 8.28 7.64 2kq8A15 THR 20 HA 0.11 0.14 0.41 -0.75 4.39 4.30 2kq8A15 THR 20 HB 0.03 0.09 0.00 -0.04 4.32 4.40 2kq8A15 THR 20 HG23 0.18 0.02 0.04 -0.04 1.22 1.42 2kq8A15 ASN 21 H -0.04 0.01 -0.26 -0.55 8.53 7.70 2kq8A15 ASN 21 HA -0.09 0.13 0.65 -0.75 4.76 4.70 2kq8A15 ASN 21 HB2 -0.05 0.04 -0.16 -0.04 2.88 2.67 2kq8A15 ASN 21 HB3 -0.08 0.14 -0.12 -0.04 2.79 2.69 2kq8A15 ASN 21 HD21 -0.06 0.06 0.01 -0.04 7.03 7.00 2kq8A15 ASN 21 HD22 -0.09 -0.03 0.03 -0.04 7.74 7.60 2kq8A15 TYR 22 H -0.44 0.13 0.06 -0.55 8.29 7.49 2kq8A15 TYR 22 HA -0.06 0.30 0.79 -0.75 4.56 4.83 2kq8A15 TYR 22 HB2 -0.03 0.00 0.09 -0.04 3.06 3.09 2kq8A15 TYR 22 HB3 -0.03 0.06 -0.18 -0.04 2.98 2.79 2kq8A15 TYR 22 HD2 -0.01 0.03 -0.22 -0.04 7.15 6.91 2kq8A15 TYR 22 HE2 -0.00 0.02 -0.06 -0.04 6.85 6.76 2kq8A15 ARG 23 H -0.26 0.01 0.02 -0.55 8.46 7.69 2kq8A15 ARG 23 HA -0.17 0.12 0.21 -0.75 4.34 3.74 2kq8A15 ARG 23 HB2 -0.18 -0.03 0.13 -0.04 1.90 1.77 2kq8A15 ARG 23 HB3 -0.14 0.05 -0.01 -0.04 1.80 1.65 2kq8A15 ARG 23 HG2 -0.43 0.05 -0.01 -0.04 1.67 1.24 2kq8A15 ARG 23 HG3 -0.57 -0.13 0.07 -0.04 1.67 1.00 2kq8A15 ARG 23 HD2 -0.21 0.02 0.02 -0.04 3.22 3.00 2kq8A15 ARG 23 HD3 -0.17 0.01 0.03 -0.04 3.22 3.05 2kq8A15 ILE 24 H -0.11 0.06 -0.06 -0.55 8.25 7.59 2kq8A15 ILE 24 HA -0.06 0.08 0.21 -0.75 4.18 3.66 2kq8A15 ILE 24 HB -0.12 -0.01 0.02 -0.04 1.89 1.74 2kq8A15 ILE 24 HG12 -0.04 0.04 -0.01 -0.04 1.49 1.44 2kq8A15 ILE 24 HG13 -0.06 -0.02 -0.03 -0.04 1.21 1.05 2kq8A15 ILE 24 HG23 -0.04 -0.00 -0.12 -0.04 0.93 0.73 2kq8A15 ILE 24 HD13 -0.09 -0.03 0.04 -0.04 0.88 0.77 2kq8A15 ILE 25 H -0.14 0.17 -0.12 -0.55 8.25 7.61 2kq8A15 ILE 25 HA -0.11 0.19 0.84 -0.75 4.18 4.35 2kq8A15 ILE 25 HB -0.35 0.55 0.01 -0.04 1.89 2.05 2kq8A15 ILE 25 HG12 -0.71 -0.00 -0.11 -0.04 1.49 0.62 2kq8A15 ILE 25 HG13 -0.23 0.06 -0.57 -0.04 1.21 0.42 2kq8A15 ILE 25 HG23 -0.20 -0.07 -0.00 -0.04 0.93 0.62 2kq8A15 ILE 25 HD13 -0.51 -0.03 -0.16 -0.04 0.88 0.14 2kq8A15 GLY 26 H -0.08 0.05 -0.01 -0.55 8.43 7.85 2kq8A15 GLY 26 HA2 -0.04 0.27 0.77 -0.51 4.01 4.50 2kq8A15 GLY 26 HA3 -0.03 0.04 0.26 -0.51 4.01 3.77 2kq8A15 ALA 27 H -0.04 0.25 0.00 -0.55 8.40 8.06 2kq8A15 ALA 27 HA -0.03 -0.05 0.58 -0.75 4.34 4.08 2kq8A15 ALA 27 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 2kq8A15 LEU 28 H -0.03 0.16 -0.12 -0.55 8.37 7.82 2kq8A15 LEU 28 HA 0.01 0.15 0.55 -0.75 4.35 4.31 2kq8A15 LEU 28 HB2 -0.01 0.05 -0.09 -0.04 1.64 1.55 2kq8A15 LEU 28 HB3 -0.01 -0.04 0.11 -0.04 1.64 1.66 2kq8A15 LEU 28 HG 0.04 0.03 -0.08 -0.04 1.64 1.59 2kq8A15 LEU 28 HD13 0.01 0.01 0.07 -0.04 0.93 0.98 2kq8A15 LEU 28 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 2kq8A15 PRO 29 HA 0.09 0.26 0.43 -0.51 4.44 4.71 2kq8A15 PRO 29 HB2 0.05 -0.10 0.09 -0.04 2.28 2.28 2kq8A15 PRO 29 HB3 0.05 0.07 0.01 -0.04 2.02 2.12 2kq8A15 PRO 29 HG2 0.03 -0.20 -0.02 -0.04 2.03 1.81 2kq8A15 PRO 29 HG3 0.03 0.25 -0.01 -0.04 2.03 2.25 2kq8A15 PRO 29 HD2 0.02 0.11 0.05 -0.04 3.68 3.82 2kq8A15 PRO 29 HD3 0.01 0.04 -0.15 -0.04 3.65 3.51 2kq8A15 GLN 30 H 0.05 0.08 -0.03 -0.55 8.47 8.02 2kq8A15 GLN 30 HA 0.04 -0.06 0.43 -0.75 4.36 4.01 2kq8A15 GLN 30 HB2 0.04 -0.20 -0.25 -0.04 2.15 1.70 2kq8A15 GLN 30 HB3 0.04 0.22 0.20 -0.04 2.02 2.43 2kq8A15 GLN 30 HG2 0.05 0.01 0.05 -0.04 2.40 2.47 2kq8A15 GLN 30 HG3 0.05 -0.14 0.05 -0.04 2.39 2.31 2kq8A15 GLN 30 HE21 0.05 0.16 -0.21 -0.04 6.97 6.93 2kq8A15 GLN 30 HE22 0.05 -0.00 -0.17 -0.04 7.69 7.53 2kq8A15 GLY 31 H 0.02 0.09 0.13 -0.55 8.43 8.12 2kq8A15 GLY 31 HA2 0.01 0.03 0.34 -0.51 4.01 3.89 2kq8A15 GLY 31 HA3 0.02 0.08 0.38 -0.51 4.01 3.98 2kq8A15 GLN 32 H 0.02 0.29 0.27 -0.55 8.47 8.49 2kq8A15 GLN 32 HA -0.00 0.05 0.36 -0.75 4.36 4.01 2kq8A15 GLN 32 HB2 0.02 0.07 0.06 -0.04 2.15 2.25 2kq8A15 GLN 32 HB3 0.01 -0.00 0.10 -0.04 2.02 2.08 2kq8A15 GLN 32 HG2 0.00 0.00 0.04 -0.04 2.40 2.41 2kq8A15 GLN 32 HG3 0.01 -0.05 0.09 -0.04 2.39 2.40 2kq8A15 GLN 32 HE21 0.01 0.02 0.05 -0.04 6.97 7.01 2kq8A15 GLN 32 HE22 0.01 0.00 0.02 -0.04 7.69 7.68 2kq8A15 LYS 33 H 0.03 0.18 -0.96 -0.55 8.42 7.11 2kq8A15 LYS 33 HA 0.01 0.14 0.78 -0.75 4.32 4.49 2kq8A15 LYS 33 HB2 0.08 -0.00 -0.36 -0.04 1.87 1.55 2kq8A15 LYS 33 HB3 0.22 0.17 0.05 -0.04 1.79 2.19 2kq8A15 LYS 33 HG2 0.07 -0.10 -0.44 -0.04 1.46 0.95 2kq8A15 LYS 33 HG3 0.09 0.02 -0.11 -0.04 1.46 1.43 2kq8A15 LYS 33 HD2 0.45 -0.00 0.04 -0.04 1.69 2.14 2kq8A15 LYS 33 HD3 0.13 0.08 0.09 -0.04 1.68 1.93 2kq8A15 LYS 33 HE2 0.10 -0.02 -0.02 -0.04 2.99 3.01 2kq8A15 LYS 33 HE3 0.19 -0.04 0.00 -0.04 2.99 3.10 2kq8A15 VAL 34 H -0.11 0.17 0.06 -0.55 8.24 7.81 2kq8A15 VAL 34 HA 0.00 0.08 0.55 -0.75 4.13 4.01 2kq8A15 VAL 34 HB -0.02 -0.06 -0.02 -0.04 2.12 1.98 2kq8A15 VAL 34 HG13 -0.11 0.03 -0.01 -0.04 0.97 0.84 2kq8A15 VAL 34 HG23 -0.21 -0.01 -0.04 -0.04 0.95 0.65 2kq8A15 GLN 35 H 0.04 0.06 0.19 -0.55 8.47 8.21 2kq8A15 GLN 35 HA 0.08 0.23 0.90 -0.75 4.36 4.81 2kq8A15 GLN 35 HB2 0.05 0.08 0.05 -0.04 2.15 2.29 2kq8A15 GLN 35 HB3 0.05 -0.17 0.02 -0.04 2.02 1.88 2kq8A15 GLN 35 HG2 0.04 -0.05 0.19 -0.04 2.40 2.54 2kq8A15 GLN 35 HG3 0.04 0.12 -0.00 -0.04 2.39 2.50 2kq8A15 GLN 35 HE21 0.04 0.08 0.03 -0.04 6.97 7.07 2kq8A15 GLN 35 HE22 0.04 0.00 0.03 -0.04 7.69 7.72 2kq8A15 VAL 36 H 0.04 0.02 0.10 -0.55 8.24 7.85 2kq8A15 VAL 36 HA 0.06 0.08 0.47 -0.75 4.13 3.98 2kq8A15 VAL 36 HB 0.05 0.16 -0.20 -0.04 2.12 2.09 2kq8A15 VAL 36 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.88 2kq8A15 VAL 36 HG23 0.05 0.01 -0.23 -0.04 0.95 0.74 2kq8A15 ILE 37 H 0.05 0.20 0.06 -0.55 8.25 8.02 2kq8A15 ILE 37 HA 0.02 0.21 1.00 -0.75 4.18 4.66 2kq8A15 ILE 37 HB 0.03 0.19 0.22 -0.04 1.89 2.29 2kq8A15 ILE 37 HG12 -0.00 0.02 0.00 -0.04 1.49 1.46 2kq8A15 ILE 37 HG13 0.01 -0.17 -0.36 -0.04 1.21 0.65 2kq8A15 ILE 37 HG23 0.01 -0.00 -0.06 -0.04 0.93 0.84 2kq8A15 ILE 37 HD13 -0.01 0.05 0.05 -0.04 0.88 0.93 2kq8A15 SER 38 H 0.06 0.24 0.28 -0.55 8.46 8.50 2kq8A15 SER 38 HA 0.05 0.14 0.64 -0.75 4.49 4.57 2kq8A15 SER 38 HB2 0.04 0.12 -0.12 -0.04 3.95 3.95 2kq8A15 SER 38 HB3 0.05 -0.03 -0.01 -0.04 3.93 3.89 2kq8A15 GLU 39 H 0.05 0.20 0.20 -0.55 8.60 8.51 2kq8A15 GLU 39 HA 0.11 0.17 0.97 -0.75 4.29 4.78 2kq8A15 GLU 39 HB2 0.04 0.00 0.07 -0.04 2.09 2.16 2kq8A15 GLU 39 HB3 0.05 0.02 -0.08 -0.04 1.99 1.94 2kq8A15 GLU 39 HG2 0.05 0.05 -0.09 -0.04 2.34 2.31 2kq8A15 GLU 39 HG3 0.08 -0.02 -0.17 -0.04 2.34 2.20 2kq8A15 ASN 40 H 0.08 0.93 0.28 -0.55 8.53 9.28 2kq8A15 ASN 40 HA 0.00 0.03 0.56 -0.75 4.76 4.60 2kq8A15 ASN 40 HB2 0.05 0.10 -0.16 -0.04 2.88 2.83 2kq8A15 ASN 40 HB3 0.06 -0.01 0.04 -0.04 2.79 2.85 2kq8A15 ASN 40 HD21 0.04 -0.01 -0.05 -0.04 7.03 6.97 2kq8A15 ASN 40 HD22 0.00 0.01 -0.04 -0.04 7.74 7.67 2kq8A15 SER 41 H -0.05 0.19 0.12 -0.55 8.46 8.17 2kq8A15 SER 41 HA -0.12 0.06 0.34 -0.75 4.49 4.02 2kq8A15 SER 41 HB2 -0.12 -0.01 -0.13 -0.04 3.95 3.64 2kq8A15 SER 41 HB3 -0.24 0.17 -0.02 -0.04 3.93 3.81 2kq8A15 GLY 42 H -0.08 0.03 -0.38 -0.55 8.43 7.46 2kq8A15 GLY 42 HA2 -0.10 0.00 0.33 -0.51 4.01 3.73 2kq8A15 GLY 42 HA3 -0.26 0.24 0.91 -0.51 4.01 4.39 2kq8A15 TRP 43 H -0.14 0.31 -0.23 -0.55 7.97 7.36 2kq8A15 TRP 43 HA -0.02 0.14 0.91 -0.75 4.62 4.89 2kq8A15 TRP 43 HB2 -0.23 0.06 0.04 -0.04 3.23 3.06 2kq8A15 TRP 43 HB3 0.03 -0.01 0.08 -0.04 3.23 3.29 2kq8A15 TRP 43 HD1 -0.06 -0.08 -0.01 -0.04 7.22 7.03 2kq8A15 TRP 43 HE1 -0.06 -0.00 0.00 -0.04 10.20 10.10 2kq8A15 TRP 43 HE3 -1.15 0.06 -0.06 -0.04 7.59 6.39 2kq8A15 TRP 43 HZ2 -0.04 -0.05 0.06 -0.04 7.44 7.37 2kq8A15 TRP 43 HZ3 -0.30 0.06 -0.02 -0.04 7.13 6.83 2kq8A15 TRP 43 HH2 -0.05 0.03 0.03 -0.04 7.19 7.17 2kq8A15 SER 44 H 0.25 0.52 0.40 -0.55 8.46 9.08 2kq8A15 SER 44 HA 0.17 0.19 1.12 -0.75 4.49 5.23 2kq8A15 SER 44 HB2 0.11 0.01 -0.04 -0.04 3.95 3.99 2kq8A15 SER 44 HB3 0.11 0.02 0.11 -0.04 3.93 4.13 2kq8A15 LYS 45 H 0.17 0.87 0.41 -0.55 8.42 9.32 2kq8A15 LYS 45 HA 0.21 0.17 0.59 -0.75 4.32 4.53 2kq8A15 LYS 45 HB2 0.26 0.00 0.09 -0.04 1.87 2.18 2kq8A15 LYS 45 HB3 0.10 -0.08 0.17 -0.04 1.79 1.94 2kq8A15 LYS 45 HG2 -0.02 -0.02 -0.14 -0.04 1.46 1.25 2kq8A15 LYS 45 HG3 -0.10 0.12 0.08 -0.04 1.46 1.51 2kq8A15 LYS 45 HD2 0.08 -0.03 -0.04 -0.04 1.69 1.65 2kq8A15 LYS 45 HD3 0.05 0.00 -0.04 -0.04 1.68 1.66 2kq8A15 LYS 45 HE2 0.43 0.02 -0.04 -0.04 2.99 3.36 2kq8A15 LYS 45 HE3 0.28 -0.02 -0.04 -0.04 2.99 3.17 2kq8A15 ILE 46 H -0.11 0.74 0.20 -0.55 8.25 8.54 2kq8A15 ILE 46 HA -0.01 0.12 0.63 -0.75 4.18 4.17 2kq8A15 ILE 46 HB 0.08 -0.05 -0.12 -0.04 1.89 1.76 2kq8A15 ILE 46 HG12 -0.00 -0.01 -0.64 -0.04 1.49 0.79 2kq8A15 ILE 46 HG13 0.11 -0.04 -0.50 -0.04 1.21 0.74 2kq8A15 ILE 46 HG23 0.07 0.01 -0.56 -0.04 0.93 0.41 2kq8A15 ILE 46 HD13 0.15 0.01 -0.26 -0.04 0.88 0.74 2kq8A15 ASN 47 H -0.07 0.18 0.03 -0.55 8.53 8.12 2kq8A15 ASN 47 HA -0.05 0.24 0.92 -0.75 4.76 5.12 2kq8A15 ASN 47 HB2 -0.06 0.03 -0.19 -0.04 2.88 2.62 2kq8A15 ASN 47 HB3 -0.09 -0.03 0.06 -0.04 2.79 2.69 2kq8A15 ASN 47 HD21 -0.06 -0.02 -0.21 -0.04 7.03 6.71 2kq8A15 ASN 47 HD22 -0.04 0.17 -0.45 -0.04 7.74 7.38 2kq8A15 TYR 48 H 0.06 0.52 0.06 -0.55 8.29 8.38 2kq8A15 TYR 48 HA -0.04 0.15 1.01 -0.75 4.56 4.93 2kq8A15 TYR 48 HB2 -0.06 -0.01 0.01 -0.04 3.06 2.96 2kq8A15 TYR 48 HB3 -0.04 0.05 -0.06 -0.04 2.98 2.89 2kq8A15 TYR 48 HD2 -0.04 -0.05 -0.17 -0.04 7.15 6.85 2kq8A15 TYR 48 HE2 -0.02 0.05 -0.04 -0.04 6.85 6.80 2kq8A15 ASN 49 H -0.04 0.22 0.11 -0.55 8.53 8.27 2kq8A15 ASN 49 HA -0.01 0.07 0.32 -0.75 4.76 4.38 2kq8A15 ASN 49 HB2 0.06 -0.02 -0.19 -0.04 2.88 2.69 2kq8A15 ASN 49 HB3 0.03 0.13 0.17 -0.04 2.79 3.08 2kq8A15 ASN 49 HD21 0.02 -0.01 0.03 -0.04 7.03 7.03 2kq8A15 ASN 49 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 2kq8A15 GLY 50 H -0.03 0.04 -0.37 -0.55 8.43 7.53 2kq8A15 GLY 50 HA2 -0.03 -0.01 0.23 -0.51 4.01 3.69 2kq8A15 GLY 50 HA3 -0.02 0.15 0.40 -0.51 4.01 4.04 2kq8A15 GLN 51 H -0.00 0.27 -0.73 -0.55 8.47 7.46 2kq8A15 GLN 51 HA -0.02 0.14 0.67 -0.75 4.36 4.40 2kq8A15 GLN 51 HB2 -0.02 -0.01 0.05 -0.04 2.15 2.13 2kq8A15 GLN 51 HB3 -0.01 0.03 0.01 -0.04 2.02 2.00 2kq8A15 GLN 51 HG2 0.01 0.40 0.10 -0.04 2.40 2.87 2kq8A15 GLN 51 HG3 -0.02 -0.04 -0.21 -0.04 2.39 2.08 2kq8A15 GLN 51 HE21 -0.03 -0.03 0.00 -0.04 6.97 6.87 2kq8A15 GLN 51 HE22 -0.02 -0.00 0.00 -0.04 7.69 7.62 2kq8A15 THR 52 H -0.04 0.13 0.15 -0.55 8.28 7.97 2kq8A15 THR 52 HA -0.12 0.07 0.51 -0.75 4.39 4.09 2kq8A15 THR 52 HB -0.06 -0.02 0.17 -0.04 4.32 4.37 2kq8A15 THR 52 HG23 -0.27 0.01 -0.06 -0.04 1.22 0.87 2kq8A15 GLY 53 H -0.20 0.50 0.42 -0.55 8.43 8.60 2kq8A15 GLY 53 HA2 -0.21 0.40 0.90 -0.51 4.01 4.59 2kq8A15 GLY 53 HA3 -0.10 -0.10 0.21 -0.51 4.01 3.51 2kq8A15 TYR 54 H -0.13 0.13 -0.42 -0.55 8.29 7.31 2kq8A15 TYR 54 HA -0.02 0.23 0.78 -0.75 4.56 4.80 2kq8A15 TYR 54 HB2 -0.64 -0.13 -0.12 -0.04 3.06 2.12 2kq8A15 TYR 54 HB3 -0.15 -0.00 -0.00 -0.04 2.98 2.79 2kq8A15 TYR 54 HD2 0.01 -0.03 -0.22 -0.04 7.15 6.87 2kq8A15 TYR 54 HE2 0.16 -0.00 -0.09 -0.04 6.85 6.88 2kq8A15 ILE 55 H 0.11 0.57 0.35 -0.55 8.25 8.73 2kq8A15 ILE 55 HA -0.12 0.41 0.76 -0.75 4.18 4.47 2kq8A15 ILE 55 HB 0.02 0.05 0.06 -0.04 1.89 1.98 2kq8A15 ILE 55 HG12 0.07 0.22 0.04 -0.04 1.49 1.77 2kq8A15 ILE 55 HG13 0.10 -0.06 0.24 -0.04 1.21 1.45 2kq8A15 ILE 55 HG23 0.02 0.02 -0.16 -0.04 0.93 0.76 2kq8A15 ILE 55 HD13 0.08 -0.03 -0.16 -0.04 0.88 0.74 2kq8A15 GLY 56 H -0.08 0.44 0.22 -0.55 8.43 8.47 2kq8A15 GLY 56 HA2 0.35 0.07 0.86 -0.51 4.01 4.77 2kq8A15 GLY 56 HA3 0.05 0.03 0.44 -0.51 4.01 4.01 2kq8A15 THR 57 H 0.21 0.30 0.21 -0.55 8.28 8.46 2kq8A15 THR 57 HA 0.07 0.07 0.15 -0.75 4.39 3.93 2kq8A15 THR 57 HB 0.03 0.02 0.07 -0.04 4.32 4.39 2kq8A15 THR 57 HG23 0.04 -0.02 -0.01 -0.04 1.22 1.19 2kq8A15 ARG 58 H 0.01 -0.03 -0.57 -0.55 8.46 7.32 2kq8A15 ARG 58 HA -0.11 0.00 0.42 -0.75 4.34 3.90 2kq8A15 ARG 58 HB2 -0.13 -0.06 0.03 -0.04 1.90 1.70 2kq8A15 ARG 58 HB3 -0.41 0.07 -0.06 -0.04 1.80 1.36 2kq8A15 ARG 58 HG2 -0.27 0.04 -0.01 -0.04 1.67 1.39 2kq8A15 ARG 58 HG3 -0.26 -0.06 -0.01 -0.04 1.67 1.30 2kq8A15 ARG 58 HD2 -0.16 0.04 -0.03 -0.04 3.22 3.04 2kq8A15 ARG 58 HD3 -0.27 0.01 -0.02 -0.04 3.22 2.89 2kq8A15 TYR 59 H 0.04 0.68 0.04 -0.55 8.29 8.50 2kq8A15 TYR 59 HA 0.04 0.11 0.86 -0.75 4.56 4.81 2kq8A15 TYR 59 HB2 0.02 0.09 0.07 -0.04 3.06 3.19 2kq8A15 TYR 59 HB3 0.02 0.13 -0.12 -0.04 2.98 2.96 2kq8A15 TYR 59 HD2 0.03 0.02 0.06 -0.04 7.15 7.21 2kq8A15 TYR 59 HE2 0.04 0.01 -0.04 -0.04 6.85 6.82 2kq8A15 LEU 60 H 0.18 0.15 0.07 -0.55 8.37 8.22 2kq8A15 LEU 60 HA 0.08 0.10 0.71 -0.75 4.35 4.49 2kq8A15 LEU 60 HB2 0.09 -0.13 -0.02 -0.04 1.64 1.54 2kq8A15 LEU 60 HB3 0.06 0.02 -0.14 -0.04 1.64 1.54 2kq8A15 LEU 60 HG 0.09 0.18 -0.58 -0.04 1.64 1.28 2kq8A15 LEU 60 HD13 0.06 -0.02 -0.09 -0.04 0.93 0.84 2kq8A15 LEU 60 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.88 2kq8A15 SER 61 H 0.04 0.22 0.08 -0.55 8.46 8.26 2kq8A15 SER 61 HA 0.02 0.32 0.83 -0.75 4.49 4.91 2kq8A15 SER 61 HB2 0.00 0.10 -0.02 -0.04 3.95 3.99 2kq8A15 SER 61 HB3 -0.00 -0.29 0.06 -0.04 3.93 3.66 2kq8A15 LYS 62 H 0.02 0.35 0.06 -0.55 8.42 8.29 2kq8A15 LYS 62 HA 0.03 0.04 0.79 -0.75 4.32 4.43 2kq8A15 LYS 62 HB2 0.04 0.02 -0.23 -0.04 1.87 1.66 2kq8A15 LYS 62 HB3 0.03 0.09 0.03 -0.04 1.79 1.90 2kq8A15 LYS 62 HG2 0.04 0.01 -0.28 -0.04 1.46 1.19 2kq8A15 LYS 62 HG3 0.04 -0.07 -0.00 -0.04 1.46 1.39 2kq8A15 LYS 62 HD2 0.04 0.00 -0.07 -0.04 1.69 1.62 2kq8A15 LYS 62 HD3 0.04 0.06 -0.08 -0.04 1.68 1.66 2kq8A15 LYS 62 HE2 0.06 -0.01 -0.06 -0.04 2.99 2.95 2kq8A15 LYS 62 HE3 0.05 -0.05 -0.02 -0.04 2.99 2.92 2kq8A15 LEU 63 H 0.03 0.10 0.03 -0.55 8.37 7.98 2kq8A15 LEU 63 HA 0.01 0.13 0.59 -0.75 4.35 4.32 2kq8A15 LEU 63 HB2 0.01 -0.05 0.06 -0.04 1.64 1.63 2kq8A15 LEU 63 HB3 0.02 0.01 0.09 -0.04 1.64 1.72 2kq8A15 LEU 63 HG 0.02 0.20 -0.14 -0.04 1.64 1.68 2kq8A15 LEU 63 HD13 0.00 -0.01 0.04 -0.04 0.93 0.93 2kq8A15 LEU 63 HD23 0.01 -0.01 0.01 -0.04 0.89 0.87 2kq8A15 GLU 64 H 0.04 -0.11 -0.04 -0.55 8.60 7.94 2kq8A15 GLU 64 HA 0.07 -0.06 0.23 -0.75 4.29 3.78 2kq8A15 GLU 64 HB2 0.15 -0.13 0.15 -0.04 2.09 2.23 2kq8A15 GLU 64 HB3 0.06 -0.06 -0.11 -0.04 1.99 1.84 2kq8A15 GLU 64 HG2 -0.01 0.08 -0.47 -0.04 2.34 1.89 2kq8A15 GLU 64 HG3 -0.11 0.39 0.01 -0.04 2.34 2.58 2kq8A15 HIS 65 H 0.27 0.03 0.12 -0.55 8.41 8.29 2kq8A15 HIS 65 HA 0.06 0.06 0.64 -0.75 4.63 4.63 2kq8A15 HIS 65 HB2 0.05 0.04 0.06 -0.04 3.26 3.37 2kq8A15 HIS 65 HB3 0.04 -0.05 0.10 -0.04 3.20 3.24 2kq8A15 HIS 65 HD2 0.06 0.12 -0.21 -0.04 6.97 6.89 2kq8A15 HIS 65 HE1 0.04 0.00 -0.02 -0.04 7.75 7.72 2kq8A15 HIS 66 H 0.17 0.06 0.14 -0.55 8.41 8.23 2kq8A15 HIS 66 HA -0.18 0.13 0.54 -0.75 4.63 4.37 2kq8A15 HIS 66 HB2 -0.04 0.02 0.11 -0.04 3.26 3.31 2kq8A15 HIS 66 HB3 0.02 -0.06 0.13 -0.04 3.20 3.25 2kq8A15 HIS 66 HD2 -0.17 0.01 0.04 -0.04 6.97 6.81 2kq8A15 HIS 66 HE1 -0.07 -0.09 0.01 -0.04 7.75 7.55 2kq8A15 HIS 67 H -0.65 0.14 0.18 -0.55 8.41 7.53 2kq8A15 HIS 67 HA -0.07 0.07 0.49 -0.75 4.63 4.37 2kq8A15 HIS 67 HB2 -0.07 0.04 0.05 -0.04 3.26 3.23 2kq8A15 HIS 67 HB3 -0.20 0.04 0.08 -0.04 3.20 3.09 2kq8A15 HIS 67 HD2 -0.14 0.04 0.04 -0.04 6.97 6.87 2kq8A15 HIS 67 HE1 -0.12 -0.02 -0.04 -0.04 7.75 7.52 2kq8A15 HIS 68 H 0.22 0.14 0.16 -0.55 8.41 8.39 2kq8A15 HIS 68 HA 0.09 0.08 0.74 -0.75 4.63 4.78 2kq8A15 HIS 68 HB2 0.09 0.01 0.11 -0.04 3.26 3.44 2kq8A15 HIS 68 HB3 0.06 0.09 -0.05 -0.04 3.20 3.26 2kq8A15 HIS 68 HD2 0.14 0.07 -0.07 -0.04 6.97 7.06 2kq8A15 HIS 68 HE1 0.08 -0.02 0.01 -0.04 7.75 7.77 2kq8A15 HIS 69 H -0.05 0.06 0.18 -0.55 8.41 8.06 2kq8A15 HIS 69 HA -0.08 0.21 0.78 -0.75 4.63 4.78 2kq8A15 HIS 69 HB2 -0.01 0.04 0.02 -0.04 3.26 3.28 2kq8A15 HIS 69 HB3 -0.05 -0.06 0.07 -0.04 3.20 3.11 2kq8A15 HIS 69 HD2 -0.11 0.03 0.04 -0.04 6.97 6.89 2kq8A15 HIS 69 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.69 2kq8A15 HIS 70 H -0.07 -0.07 0.03 -0.55 8.41 7.76 2kq8A15 HIS 70 HA -0.02 0.24 0.37 -0.75 4.63 4.47 2kq8A15 HIS 70 HB2 -0.02 -0.04 -0.02 -0.04 3.26 3.15 2kq8A15 HIS 70 HB3 0.00 0.02 0.06 -0.04 3.20 3.23 2kq8A15 HIS 70 HD2 -0.06 -0.02 0.06 -0.04 6.97 6.91 2kq8A15 HIS 70 HE1 -0.07 -0.02 -0.02 -0.04 7.75 7.60