============================================================================= 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 -9.397 8.869 -16.256 -99.200 -91.000 TYR 6 0.840 1.005 10.579 -18.460 -99.200 -91.000 TYR 22 0.840 6.044 -5.961 -11.157 -99.200 -91.000 TRP 43 1.040 5.802 4.737 -2.481 -99.200 -91.000 TRP6 43 1.020 7.424 3.023 -2.543 -99.200 -91.000 TYR 48 0.840 -3.819 -7.189 -1.619 -99.200 -91.000 TYR 54 0.840 5.778 0.535 3.129 -99.200 -91.000 TYR 59 0.840 -3.453 7.129 -11.374 -99.200 -91.000 HIS 65 0.900 -23.104 3.682 -7.487 -99.200 -91.000 HIS 66 0.900 -16.014 3.325 -12.824 -99.200 -91.000 HIS 67 0.900 -24.981 -1.284 -12.481 -99.200 -91.000 HIS 68 0.900 -21.181 -3.913 -17.901 -99.200 -91.000 HIS 69 0.900 -15.799 -4.840 -12.666 -99.200 -91.000 HIS 70 0.900 -14.873 -2.199 -18.763 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kq8A8 MET 1 HA 0.01 -0.07 0.18 -0.75 4.52 3.89 2kq8A8 MET 1 HB2 0.00 0.00 0.05 -0.04 2.15 2.16 2kq8A8 MET 1 HB3 -0.01 -0.00 0.12 -0.04 2.03 2.10 2kq8A8 MET 1 HG2 -0.01 -0.05 -0.21 -0.04 2.63 2.32 2kq8A8 MET 1 HG3 0.01 0.01 -0.08 -0.04 2.56 2.45 2kq8A8 MET 1 HE3 0.00 -0.00 -0.05 -0.04 2.10 2.01 2kq8A8 ILE 2 H 0.02 0.17 0.04 -0.55 8.25 7.93 2kq8A8 ILE 2 HA -0.09 0.15 1.03 -0.75 4.18 4.52 2kq8A8 ILE 2 HB -0.18 0.01 0.04 -0.04 1.89 1.72 2kq8A8 ILE 2 HG12 0.04 0.00 0.08 -0.04 1.49 1.57 2kq8A8 ILE 2 HG13 0.08 -0.01 0.18 -0.04 1.21 1.42 2kq8A8 ILE 2 HG23 -0.07 0.03 -0.09 -0.04 0.93 0.75 2kq8A8 ILE 2 HD13 0.09 0.00 -0.00 -0.04 0.88 0.93 2kq8A8 GLY 3 H -0.06 0.23 0.07 -0.55 8.43 8.11 2kq8A8 GLY 3 HA2 0.15 0.23 0.73 -0.51 4.01 4.61 2kq8A8 GLY 3 HA3 0.05 0.03 0.32 -0.51 4.01 3.91 2kq8A8 ASP 4 H -0.23 0.08 0.02 -0.55 8.40 7.72 2kq8A8 ASP 4 HA 0.01 0.13 0.73 -0.75 4.63 4.75 2kq8A8 ASP 4 HB2 -0.27 0.04 0.21 -0.04 2.71 2.65 2kq8A8 ASP 4 HB3 -0.06 0.01 0.04 -0.04 2.70 2.66 2kq8A8 TYR 5 H 0.22 0.27 0.02 -0.55 8.29 8.25 2kq8A8 TYR 5 HA 0.25 0.14 0.78 -0.75 4.56 4.98 2kq8A8 TYR 5 HB2 0.10 0.04 0.12 -0.04 3.06 3.28 2kq8A8 TYR 5 HB3 0.09 -0.04 0.07 -0.04 2.98 3.06 2kq8A8 TYR 5 HD2 0.08 -0.03 -0.19 -0.04 7.15 6.97 2kq8A8 TYR 5 HE2 0.08 0.03 -0.10 -0.04 6.85 6.81 2kq8A8 TYR 6 H 0.38 0.29 0.00 -0.55 8.29 8.41 2kq8A8 TYR 6 HA 0.05 0.16 0.53 -0.75 4.56 4.54 2kq8A8 TYR 6 HB2 0.10 0.05 -0.30 -0.04 3.06 2.88 2kq8A8 TYR 6 HB3 0.11 0.00 -0.08 -0.04 2.98 2.98 2kq8A8 TYR 6 HD2 0.05 0.06 -0.00 -0.04 7.15 7.21 2kq8A8 TYR 6 HE2 0.02 0.02 0.02 -0.04 6.85 6.86 2kq8A8 ILE 7 H -0.70 0.19 0.04 -0.55 8.25 7.23 2kq8A8 ILE 7 HA -0.26 0.06 0.37 -0.75 4.18 3.59 2kq8A8 ILE 7 HB -0.05 0.06 0.30 -0.04 1.89 2.16 2kq8A8 ILE 7 HG12 0.07 0.03 -0.01 -0.04 1.49 1.54 2kq8A8 ILE 7 HG13 0.38 -0.12 -0.35 -0.04 1.21 1.08 2kq8A8 ILE 7 HG23 -0.06 0.02 -0.06 -0.04 0.93 0.79 2kq8A8 ILE 7 HD13 0.18 0.01 -0.04 -0.04 0.88 0.99 2kq8A8 ASN 8 H -0.59 0.37 0.31 -0.55 8.53 8.07 2kq8A8 ASN 8 HA -0.28 0.15 0.60 -0.75 4.76 4.47 2kq8A8 ASN 8 HB2 -1.70 -0.06 0.11 -0.04 2.88 1.19 2kq8A8 ASN 8 HB3 -0.41 0.14 -0.12 -0.04 2.79 2.35 2kq8A8 ASN 8 HD21 -0.08 0.08 0.20 -0.04 7.03 7.19 2kq8A8 ASN 8 HD22 -0.06 -0.11 0.13 -0.04 7.74 7.66 2kq8A8 ALA 9 H -0.68 0.11 -0.14 -0.55 8.40 7.14 2kq8A8 ALA 9 HA 0.12 -0.06 0.21 -0.75 4.34 3.85 2kq8A8 ALA 9 HB3 0.01 0.05 -0.03 -0.04 1.41 1.40 2kq8A8 SER 10 H 0.17 0.11 0.10 -0.55 8.46 8.30 2kq8A8 SER 10 HA 0.17 0.11 0.30 -0.75 4.49 4.31 2kq8A8 SER 10 HB2 0.36 0.00 0.07 -0.04 3.95 4.34 2kq8A8 SER 10 HB3 0.11 -0.01 0.04 -0.04 3.93 4.03 2kq8A8 ALA 11 H 0.01 0.17 -0.43 -0.55 8.40 7.60 2kq8A8 ALA 11 HA 0.01 0.11 0.87 -0.75 4.34 4.58 2kq8A8 ALA 11 HB3 -0.01 -0.00 -0.04 -0.04 1.41 1.32 2kq8A8 LEU 12 H -0.01 -0.01 0.04 -0.55 8.37 7.84 2kq8A8 LEU 12 HA -0.03 -0.04 -0.24 -0.75 4.35 3.29 2kq8A8 LEU 12 HB2 -0.07 0.29 -0.09 -0.04 1.64 1.72 2kq8A8 LEU 12 HB3 -0.05 -0.00 0.09 -0.04 1.64 1.64 2kq8A8 LEU 12 HG -0.03 -0.09 -0.23 -0.04 1.64 1.24 2kq8A8 LEU 12 HD13 -0.05 0.02 -0.07 -0.04 0.93 0.79 2kq8A8 LEU 12 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.71 2kq8A8 ASN 13 H -0.01 -0.08 -0.30 -0.55 8.53 7.60 2kq8A8 ASN 13 HA -0.01 0.12 0.18 -0.75 4.76 4.30 2kq8A8 ASN 13 HB2 0.02 -0.07 -0.07 -0.04 2.88 2.72 2kq8A8 ASN 13 HB3 0.09 -0.06 -0.35 -0.04 2.79 2.43 2kq8A8 ASN 13 HD21 0.02 -0.18 -0.19 -0.04 7.03 6.64 2kq8A8 ASN 13 HD22 0.04 0.40 -0.26 -0.04 7.74 7.89 2kq8A8 VAL 14 H -0.03 0.30 -0.07 -0.55 8.24 7.89 2kq8A8 VAL 14 HA -0.06 0.12 0.44 -0.75 4.13 3.87 2kq8A8 VAL 14 HB -0.11 0.02 0.05 -0.04 2.12 2.04 2kq8A8 VAL 14 HG13 -0.14 -0.03 0.02 -0.04 0.97 0.78 2kq8A8 VAL 14 HG23 -0.02 -0.01 0.04 -0.04 0.95 0.92 2kq8A8 ARG 15 H -0.07 0.59 -0.61 -0.55 8.46 7.81 2kq8A8 ARG 15 HA -0.06 0.40 0.38 -0.75 4.34 4.30 2kq8A8 ARG 15 HB2 -0.07 0.19 0.06 -0.04 1.90 2.05 2kq8A8 ARG 15 HB3 -0.03 -0.19 0.17 -0.04 1.80 1.71 2kq8A8 ARG 15 HG2 -0.04 -0.01 -0.02 -0.04 1.67 1.56 2kq8A8 ARG 15 HG3 -0.04 -0.03 0.05 -0.04 1.67 1.60 2kq8A8 ARG 15 HD2 0.14 -0.15 0.09 -0.04 3.22 3.26 2kq8A8 ARG 15 HD3 0.01 0.33 0.26 -0.04 3.22 3.77 2kq8A8 SER 16 H -0.15 0.37 -1.06 -0.55 8.46 7.07 2kq8A8 SER 16 HA -0.20 0.02 0.29 -0.75 4.49 3.84 2kq8A8 SER 16 HB2 -0.11 -0.09 -0.66 -0.04 3.95 3.05 2kq8A8 SER 16 HB3 -0.15 -0.04 0.05 -0.04 3.93 3.75 2kq8A8 GLY 17 H -0.32 0.01 0.28 -0.55 8.43 7.86 2kq8A8 GLY 17 HA2 -1.24 -0.04 0.14 -0.51 4.01 2.36 2kq8A8 GLY 17 HA3 -0.94 0.07 0.84 -0.51 4.01 3.46 2kq8A8 GLU 18 H -0.40 0.17 0.13 -0.55 8.60 7.95 2kq8A8 GLU 18 HA -0.05 0.26 0.91 -0.75 4.29 4.66 2kq8A8 GLU 18 HB2 0.37 -0.06 0.04 -0.04 2.09 2.39 2kq8A8 GLU 18 HB3 0.24 0.04 0.15 -0.04 1.99 2.38 2kq8A8 GLU 18 HG2 0.08 0.06 0.14 -0.04 2.34 2.59 2kq8A8 GLU 18 HG3 0.13 -0.01 0.09 -0.04 2.34 2.51 2kq8A8 GLY 19 H -0.11 0.21 -0.53 -0.55 8.43 7.45 2kq8A8 GLY 19 HA2 -0.03 0.13 0.28 -0.51 4.01 3.88 2kq8A8 GLY 19 HA3 -0.06 0.19 0.81 -0.51 4.01 4.44 2kq8A8 THR 20 H -0.09 -0.02 0.09 -0.55 8.28 7.72 2kq8A8 THR 20 HA 0.11 0.18 0.51 -0.75 4.39 4.44 2kq8A8 THR 20 HB -0.12 0.02 0.26 -0.04 4.32 4.43 2kq8A8 THR 20 HG23 0.28 0.02 -0.01 -0.04 1.22 1.47 2kq8A8 ASN 21 H -0.08 0.53 0.31 -0.55 8.53 8.74 2kq8A8 ASN 21 HA -0.03 0.21 0.85 -0.75 4.76 5.04 2kq8A8 ASN 21 HB2 -0.09 0.03 0.22 -0.04 2.88 3.00 2kq8A8 ASN 21 HB3 -0.06 -0.02 0.25 -0.04 2.79 2.92 2kq8A8 ASN 21 HD21 0.00 0.01 0.06 -0.04 7.03 7.06 2kq8A8 ASN 21 HD22 0.07 0.01 0.00 -0.04 7.74 7.78 2kq8A8 TYR 22 H 0.24 0.23 -0.62 -0.55 8.29 7.58 2kq8A8 TYR 22 HA -0.11 0.24 -0.07 -0.75 4.56 3.87 2kq8A8 TYR 22 HB2 -0.07 0.01 0.04 -0.04 3.06 3.00 2kq8A8 TYR 22 HB3 -0.07 -0.06 -0.03 -0.04 2.98 2.78 2kq8A8 TYR 22 HD2 -0.04 0.06 -0.22 -0.04 7.15 6.91 2kq8A8 TYR 22 HE2 -0.02 0.00 -0.05 -0.04 6.85 6.75 2kq8A8 ARG 23 H -0.62 0.02 -0.66 -0.55 8.46 6.65 2kq8A8 ARG 23 HA -0.39 0.04 0.28 -0.75 4.34 3.52 2kq8A8 ARG 23 HB2 -0.50 -0.02 0.03 -0.04 1.90 1.36 2kq8A8 ARG 23 HB3 -0.27 -0.00 0.02 -0.04 1.80 1.51 2kq8A8 ARG 23 HG2 -0.13 0.05 -0.24 -0.04 1.67 1.31 2kq8A8 ARG 23 HG3 -0.17 -0.02 0.01 -0.04 1.67 1.45 2kq8A8 ARG 23 HD2 -0.12 -0.02 -0.02 -0.04 3.22 3.02 2kq8A8 ARG 23 HD3 -0.12 -0.01 -0.05 -0.04 3.22 3.01 2kq8A8 ILE 24 H -0.17 0.48 -0.14 -0.55 8.25 7.88 2kq8A8 ILE 24 HA -0.07 0.03 0.25 -0.75 4.18 3.64 2kq8A8 ILE 24 HB -0.15 -0.06 0.11 -0.04 1.89 1.75 2kq8A8 ILE 24 HG12 -0.06 -0.02 0.01 -0.04 1.49 1.39 2kq8A8 ILE 24 HG13 -0.11 0.11 0.14 -0.04 1.21 1.31 2kq8A8 ILE 24 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.76 2kq8A8 ILE 24 HD13 -0.06 -0.02 0.03 -0.04 0.88 0.78 2kq8A8 ILE 25 H -0.19 0.15 -0.04 -0.55 8.25 7.61 2kq8A8 ILE 25 HA -0.24 0.14 0.87 -0.75 4.18 4.20 2kq8A8 ILE 25 HB -0.35 0.28 0.08 -0.04 1.89 1.85 2kq8A8 ILE 25 HG12 -1.98 0.04 -0.20 -0.04 1.49 -0.69 2kq8A8 ILE 25 HG13 -0.46 -0.14 -0.26 -0.04 1.21 0.31 2kq8A8 ILE 25 HG23 -0.53 -0.04 0.02 -0.04 0.93 0.34 2kq8A8 ILE 25 HD13 -0.48 -0.03 -0.09 -0.04 0.88 0.24 2kq8A8 GLY 26 H -0.11 0.02 -0.02 -0.55 8.43 7.78 2kq8A8 GLY 26 HA2 -0.05 0.20 0.58 -0.51 4.01 4.23 2kq8A8 GLY 26 HA3 -0.03 0.03 0.20 -0.51 4.01 3.70 2kq8A8 ALA 27 H -0.02 0.13 0.06 -0.55 8.40 8.02 2kq8A8 ALA 27 HA -0.01 -0.11 0.31 -0.75 4.34 3.77 2kq8A8 ALA 27 HB3 0.01 0.04 0.14 -0.04 1.41 1.55 2kq8A8 LEU 28 H 0.02 0.15 0.13 -0.55 8.37 8.12 2kq8A8 LEU 28 HA 0.01 0.14 0.75 -0.75 4.35 4.50 2kq8A8 LEU 28 HB2 0.01 0.06 0.14 -0.04 1.64 1.81 2kq8A8 LEU 28 HB3 0.04 0.00 0.26 -0.04 1.64 1.89 2kq8A8 LEU 28 HG -0.01 -0.06 -0.07 -0.04 1.64 1.46 2kq8A8 LEU 28 HD13 -0.02 0.04 0.04 -0.04 0.93 0.95 2kq8A8 LEU 28 HD23 -0.07 0.03 0.07 -0.04 0.89 0.88 2kq8A8 PRO 29 HA 0.05 0.09 0.44 -0.51 4.44 4.51 2kq8A8 PRO 29 HB2 0.13 0.04 0.10 -0.04 2.28 2.50 2kq8A8 PRO 29 HB3 0.11 -0.04 0.03 -0.04 2.02 2.07 2kq8A8 PRO 29 HG2 0.08 0.14 0.00 -0.04 2.03 2.21 2kq8A8 PRO 29 HG3 0.05 -0.01 0.03 -0.04 2.03 2.06 2kq8A8 PRO 29 HD2 0.02 0.03 0.22 -0.04 3.68 3.91 2kq8A8 PRO 29 HD3 0.00 0.66 0.28 -0.04 3.65 4.56 2kq8A8 GLN 30 H 0.02 -0.00 -0.31 -0.55 8.47 7.62 2kq8A8 GLN 30 HA -0.00 0.07 0.19 -0.75 4.36 3.86 2kq8A8 GLN 30 HB2 -0.02 0.03 -0.18 -0.04 2.15 1.94 2kq8A8 GLN 30 HB3 -0.00 0.22 0.08 -0.04 2.02 2.28 2kq8A8 GLN 30 HG2 -0.01 0.01 -0.09 -0.04 2.40 2.26 2kq8A8 GLN 30 HG3 -0.02 0.00 0.04 -0.04 2.39 2.37 2kq8A8 GLN 30 HE21 -0.02 0.02 -0.06 -0.04 6.97 6.87 2kq8A8 GLN 30 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.57 2kq8A8 GLY 31 H 0.00 0.13 -0.01 -0.55 8.43 8.00 2kq8A8 GLY 31 HA2 0.02 0.23 0.42 -0.51 4.01 4.17 2kq8A8 GLY 31 HA3 0.01 0.01 0.30 -0.51 4.01 3.81 2kq8A8 GLN 32 H 0.01 0.66 -0.08 -0.55 8.47 8.52 2kq8A8 GLN 32 HA -0.01 0.07 0.42 -0.75 4.36 4.09 2kq8A8 GLN 32 HB2 -0.03 -0.26 0.22 -0.04 2.15 2.03 2kq8A8 GLN 32 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.98 2kq8A8 GLN 32 HG2 0.01 0.31 0.05 -0.04 2.40 2.73 2kq8A8 GLN 32 HG3 -0.01 -0.07 0.09 -0.04 2.39 2.36 2kq8A8 GLN 32 HE21 -0.00 -0.04 -0.12 -0.04 6.97 6.76 2kq8A8 GLN 32 HE22 -0.01 -0.05 -0.02 -0.04 7.69 7.57 2kq8A8 LYS 33 H -0.02 -0.10 0.09 -0.55 8.42 7.83 2kq8A8 LYS 33 HA -0.01 0.25 0.63 -0.75 4.32 4.42 2kq8A8 LYS 33 HB2 -0.04 0.09 -0.10 -0.04 1.87 1.78 2kq8A8 LYS 33 HB3 -0.06 -0.09 0.05 -0.04 1.79 1.65 2kq8A8 LYS 33 HG2 -0.02 0.04 0.06 -0.04 1.46 1.50 2kq8A8 LYS 33 HG3 -0.03 0.01 -0.00 -0.04 1.46 1.39 2kq8A8 LYS 33 HD2 -0.06 -0.05 -0.06 -0.04 1.69 1.49 2kq8A8 LYS 33 HD3 -0.03 -0.01 -0.48 -0.04 1.68 1.12 2kq8A8 LYS 33 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 2kq8A8 LYS 33 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 2kq8A8 VAL 34 H -0.02 -0.07 0.16 -0.55 8.24 7.76 2kq8A8 VAL 34 HA 0.02 0.07 0.65 -0.75 4.13 4.12 2kq8A8 VAL 34 HB 0.04 0.11 0.16 -0.04 2.12 2.39 2kq8A8 VAL 34 HG13 0.18 -0.00 0.14 -0.04 0.97 1.25 2kq8A8 VAL 34 HG23 0.13 -0.02 -0.11 -0.04 0.95 0.91 2kq8A8 GLN 35 H 0.02 0.19 0.14 -0.55 8.47 8.28 2kq8A8 GLN 35 HA 0.03 0.20 0.80 -0.75 4.36 4.63 2kq8A8 GLN 35 HB2 0.02 -0.01 0.11 -0.04 2.15 2.22 2kq8A8 GLN 35 HB3 0.01 0.03 -0.18 -0.04 2.02 1.85 2kq8A8 GLN 35 HG2 0.02 0.18 -0.15 -0.04 2.40 2.41 2kq8A8 GLN 35 HG3 0.01 -0.03 -0.02 -0.04 2.39 2.31 2kq8A8 GLN 35 HE21 0.02 0.26 -0.17 -0.04 6.97 7.03 2kq8A8 GLN 35 HE22 0.01 -0.11 -0.13 -0.04 7.69 7.43 2kq8A8 VAL 36 H 0.03 -0.08 -0.11 -0.55 8.24 7.54 2kq8A8 VAL 36 HA 0.03 -0.04 0.35 -0.75 4.13 3.72 2kq8A8 VAL 36 HB 0.03 0.34 0.37 -0.04 2.12 2.81 2kq8A8 VAL 36 HG13 0.05 -0.02 -0.31 -0.04 0.97 0.64 2kq8A8 VAL 36 HG23 0.03 -0.02 -0.30 -0.04 0.95 0.62 2kq8A8 ILE 37 H 0.04 0.37 0.28 -0.55 8.25 8.39 2kq8A8 ILE 37 HA 0.02 0.09 0.45 -0.75 4.18 3.99 2kq8A8 ILE 37 HB 0.04 0.02 0.12 -0.04 1.89 2.03 2kq8A8 ILE 37 HG12 0.02 0.04 0.02 -0.04 1.49 1.52 2kq8A8 ILE 37 HG13 0.02 -0.15 0.10 -0.04 1.21 1.13 2kq8A8 ILE 37 HG23 0.03 0.00 -0.06 -0.04 0.93 0.86 2kq8A8 ILE 37 HD13 0.01 0.01 -0.18 -0.04 0.88 0.68 2kq8A8 SER 38 H 0.06 0.26 0.13 -0.55 8.46 8.36 2kq8A8 SER 38 HA 0.04 0.13 0.36 -0.75 4.49 4.26 2kq8A8 SER 38 HB2 0.04 0.05 0.00 -0.04 3.95 4.00 2kq8A8 SER 38 HB3 0.03 0.21 0.06 -0.04 3.93 4.19 2kq8A8 GLU 39 H 0.04 0.21 0.11 -0.55 8.60 8.42 2kq8A8 GLU 39 HA 0.09 -0.04 0.87 -0.75 4.29 4.45 2kq8A8 GLU 39 HB2 0.04 0.02 0.11 -0.04 2.09 2.22 2kq8A8 GLU 39 HB3 0.06 0.07 -0.03 -0.04 1.99 2.05 2kq8A8 GLU 39 HG2 0.04 0.06 -0.04 -0.04 2.34 2.36 2kq8A8 GLU 39 HG3 0.05 -0.06 -0.13 -0.04 2.34 2.16 2kq8A8 ASN 40 H 0.11 0.41 0.36 -0.55 8.53 8.86 2kq8A8 ASN 40 HA 0.04 0.17 0.69 -0.75 4.76 4.90 2kq8A8 ASN 40 HB2 0.04 0.07 0.03 -0.04 2.88 2.97 2kq8A8 ASN 40 HB3 0.01 -0.09 0.13 -0.04 2.79 2.81 2kq8A8 ASN 40 HD21 0.06 0.07 -0.35 -0.04 7.03 6.77 2kq8A8 ASN 40 HD22 0.10 0.00 -0.13 -0.04 7.74 7.67 2kq8A8 SER 41 H -0.01 0.14 0.09 -0.55 8.46 8.14 2kq8A8 SER 41 HA -0.01 0.11 0.54 -0.75 4.49 4.37 2kq8A8 SER 41 HB2 -0.06 0.03 0.19 -0.04 3.95 4.07 2kq8A8 SER 41 HB3 -0.03 0.04 0.14 -0.04 3.93 4.05 2kq8A8 GLY 42 H 0.01 0.63 0.12 -0.55 8.43 8.65 2kq8A8 GLY 42 HA2 -0.03 0.00 0.31 -0.51 4.01 3.78 2kq8A8 GLY 42 HA3 -0.20 0.17 0.86 -0.51 4.01 4.34 2kq8A8 TRP 43 H 0.03 0.18 -0.17 -0.55 7.97 7.45 2kq8A8 TRP 43 HA 0.03 0.16 1.00 -0.75 4.62 5.05 2kq8A8 TRP 43 HB2 -0.09 0.00 -0.06 -0.04 3.23 3.04 2kq8A8 TRP 43 HB3 0.10 -0.01 -0.07 -0.04 3.23 3.21 2kq8A8 TRP 43 HD1 0.02 0.14 -0.24 -0.04 7.22 7.10 2kq8A8 TRP 43 HE1 0.02 0.05 -0.11 -0.04 10.20 10.11 2kq8A8 TRP 43 HE3 -0.08 0.01 -0.11 -0.04 7.59 7.37 2kq8A8 TRP 43 HZ2 0.02 0.05 -0.01 -0.04 7.44 7.46 2kq8A8 TRP 43 HZ3 0.06 0.05 -0.04 -0.04 7.13 7.16 2kq8A8 TRP 43 HH2 0.03 0.06 -0.00 -0.04 7.19 7.23 2kq8A8 SER 44 H 0.22 0.90 0.37 -0.55 8.46 9.41 2kq8A8 SER 44 HA 0.16 0.01 1.13 -0.75 4.49 5.04 2kq8A8 SER 44 HB2 0.08 -0.02 0.03 -0.04 3.95 3.99 2kq8A8 SER 44 HB3 0.08 0.06 -0.10 -0.04 3.93 3.93 2kq8A8 LYS 45 H 0.17 0.54 0.37 -0.55 8.42 8.94 2kq8A8 LYS 45 HA 0.21 0.16 0.69 -0.75 4.32 4.64 2kq8A8 LYS 45 HB2 0.35 -0.00 0.10 -0.04 1.87 2.27 2kq8A8 LYS 45 HB3 0.14 0.00 0.22 -0.04 1.79 2.11 2kq8A8 LYS 45 HG2 0.02 -0.07 -0.22 -0.04 1.46 1.16 2kq8A8 LYS 45 HG3 -0.05 0.09 0.05 -0.04 1.46 1.51 2kq8A8 LYS 45 HD2 0.10 -0.01 -0.03 -0.04 1.69 1.70 2kq8A8 LYS 45 HD3 0.07 0.01 -0.05 -0.04 1.68 1.66 2kq8A8 LYS 45 HE2 0.43 0.01 -0.04 -0.04 2.99 3.35 2kq8A8 LYS 45 HE3 0.32 -0.02 -0.01 -0.04 2.99 3.24 2kq8A8 ILE 46 H -0.08 0.71 0.41 -0.55 8.25 8.75 2kq8A8 ILE 46 HA 0.02 -0.00 0.79 -0.75 4.18 4.23 2kq8A8 ILE 46 HB 0.05 -0.04 0.01 -0.04 1.89 1.87 2kq8A8 ILE 46 HG12 -0.02 -0.01 -0.33 -0.04 1.49 1.09 2kq8A8 ILE 46 HG13 -0.02 0.03 -0.19 -0.04 1.21 1.00 2kq8A8 ILE 46 HG23 0.02 -0.01 -0.27 -0.04 0.93 0.64 2kq8A8 ILE 46 HD13 -0.07 0.06 -0.27 -0.04 0.88 0.56 2kq8A8 ASN 47 H 0.02 0.14 0.12 -0.55 8.53 8.27 2kq8A8 ASN 47 HA -0.01 0.31 1.01 -0.75 4.76 5.31 2kq8A8 ASN 47 HB2 -0.01 0.02 -0.05 -0.04 2.88 2.79 2kq8A8 ASN 47 HB3 -0.01 -0.02 0.12 -0.04 2.79 2.84 2kq8A8 ASN 47 HD21 -0.02 0.17 -0.51 -0.04 7.03 6.64 2kq8A8 ASN 47 HD22 -0.02 -0.02 -0.31 -0.04 7.74 7.34 2kq8A8 TYR 48 H 0.07 0.78 0.14 -0.55 8.29 8.73 2kq8A8 TYR 48 HA -0.03 0.10 0.91 -0.75 4.56 4.79 2kq8A8 TYR 48 HB2 -0.05 -0.05 -0.13 -0.04 3.06 2.78 2kq8A8 TYR 48 HB3 -0.05 0.06 0.06 -0.04 2.98 3.02 2kq8A8 TYR 48 HD2 -0.04 -0.01 -0.11 -0.04 7.15 6.95 2kq8A8 TYR 48 HE2 -0.03 0.06 0.00 -0.04 6.85 6.85 2kq8A8 ASN 49 H -0.26 0.19 0.14 -0.55 8.53 8.06 2kq8A8 ASN 49 HA -0.15 0.05 0.32 -0.75 4.76 4.23 2kq8A8 ASN 49 HB2 -0.21 -0.02 -0.13 -0.04 2.88 2.48 2kq8A8 ASN 49 HB3 -0.02 0.17 0.12 -0.04 2.79 3.02 2kq8A8 ASN 49 HD21 -0.01 0.04 0.05 -0.04 7.03 7.06 2kq8A8 ASN 49 HD22 -0.03 -0.00 0.05 -0.04 7.74 7.72 2kq8A8 GLY 50 H -0.05 0.04 -0.40 -0.55 8.43 7.46 2kq8A8 GLY 50 HA2 -0.03 -0.01 0.21 -0.51 4.01 3.67 2kq8A8 GLY 50 HA3 -0.03 0.18 0.53 -0.51 4.01 4.19 2kq8A8 GLN 51 H -0.00 0.35 -0.60 -0.55 8.47 7.68 2kq8A8 GLN 51 HA -0.01 0.19 0.93 -0.75 4.36 4.71 2kq8A8 GLN 51 HB2 -0.01 0.00 0.05 -0.04 2.15 2.15 2kq8A8 GLN 51 HB3 -0.00 0.04 -0.04 -0.04 2.02 1.97 2kq8A8 GLN 51 HG2 0.04 0.46 0.13 -0.04 2.40 2.99 2kq8A8 GLN 51 HG3 0.02 -0.08 -0.14 -0.04 2.39 2.14 2kq8A8 GLN 51 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 2kq8A8 GLN 51 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.62 2kq8A8 THR 52 H -0.03 0.16 0.17 -0.55 8.28 8.03 2kq8A8 THR 52 HA -0.09 0.10 0.69 -0.75 4.39 4.33 2kq8A8 THR 52 HB -0.06 -0.00 0.15 -0.04 4.32 4.36 2kq8A8 THR 52 HG23 -0.21 0.00 -0.07 -0.04 1.22 0.90 2kq8A8 GLY 53 H -0.21 0.62 0.47 -0.55 8.43 8.76 2kq8A8 GLY 53 HA2 -0.24 0.15 0.71 -0.51 4.01 4.12 2kq8A8 GLY 53 HA3 -0.16 0.02 0.33 -0.51 4.01 3.69 2kq8A8 TYR 54 H -0.08 0.23 0.17 -0.55 8.29 8.06 2kq8A8 TYR 54 HA 0.02 0.28 0.92 -0.75 4.56 5.03 2kq8A8 TYR 54 HB2 0.17 -0.04 -0.04 -0.04 3.06 3.12 2kq8A8 TYR 54 HB3 0.33 -0.02 -0.10 -0.04 2.98 3.15 2kq8A8 TYR 54 HD2 0.21 -0.02 -0.17 -0.04 7.15 7.14 2kq8A8 TYR 54 HE2 0.11 0.02 -0.09 -0.04 6.85 6.85 2kq8A8 ILE 55 H 0.05 0.73 0.33 -0.55 8.25 8.82 2kq8A8 ILE 55 HA -0.38 -0.16 1.05 -0.75 4.18 3.93 2kq8A8 ILE 55 HB -0.11 0.22 0.13 -0.04 1.89 2.09 2kq8A8 ILE 55 HG12 -0.03 -0.00 -0.09 -0.04 1.49 1.32 2kq8A8 ILE 55 HG13 0.00 0.13 0.08 -0.04 1.21 1.38 2kq8A8 ILE 55 HG23 -0.14 -0.05 -0.12 -0.04 0.93 0.58 2kq8A8 ILE 55 HD13 0.01 0.01 -0.31 -0.04 0.88 0.55 2kq8A8 GLY 56 H -0.26 0.42 0.25 -0.55 8.43 8.29 2kq8A8 GLY 56 HA2 0.14 0.06 0.61 -0.51 4.01 4.32 2kq8A8 GLY 56 HA3 0.00 0.10 0.32 -0.51 4.01 3.92 2kq8A8 THR 57 H 0.20 0.32 0.28 -0.55 8.28 8.53 2kq8A8 THR 57 HA 0.06 0.09 0.24 -0.75 4.39 4.02 2kq8A8 THR 57 HB 0.08 0.03 0.02 -0.04 4.32 4.42 2kq8A8 THR 57 HG23 0.04 0.01 0.00 -0.04 1.22 1.22 2kq8A8 ARG 58 H 0.11 -0.06 -0.52 -0.55 8.46 7.44 2kq8A8 ARG 58 HA 0.02 0.07 0.42 -0.75 4.34 4.10 2kq8A8 ARG 58 HB2 0.19 0.00 0.05 -0.04 1.90 2.10 2kq8A8 ARG 58 HB3 0.18 0.02 0.02 -0.04 1.80 1.98 2kq8A8 ARG 58 HG2 0.10 0.03 0.02 -0.04 1.67 1.78 2kq8A8 ARG 58 HG3 0.14 -0.09 0.04 -0.04 1.67 1.72 2kq8A8 ARG 58 HD2 0.14 0.01 0.02 -0.04 3.22 3.36 2kq8A8 ARG 58 HD3 0.13 0.01 0.01 -0.04 3.22 3.34 2kq8A8 TYR 59 H 0.15 0.23 -0.18 -0.55 8.29 7.94 2kq8A8 TYR 59 HA -0.02 0.16 0.89 -0.75 4.56 4.84 2kq8A8 TYR 59 HB2 -0.02 -0.06 0.10 -0.04 3.06 3.04 2kq8A8 TYR 59 HB3 -0.03 0.03 -0.02 -0.04 2.98 2.92 2kq8A8 TYR 59 HD2 -0.01 -0.05 -0.16 -0.04 7.15 6.89 2kq8A8 TYR 59 HE2 -0.02 0.02 -0.02 -0.04 6.85 6.79 2kq8A8 LEU 60 H -0.03 0.27 0.04 -0.55 8.37 8.11 2kq8A8 LEU 60 HA 0.02 0.11 0.75 -0.75 4.35 4.48 2kq8A8 LEU 60 HB2 0.01 0.05 -0.33 -0.04 1.64 1.32 2kq8A8 LEU 60 HB3 -0.01 0.01 -0.11 -0.04 1.64 1.49 2kq8A8 LEU 60 HG 0.01 -0.05 -0.09 -0.04 1.64 1.47 2kq8A8 LEU 60 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 2kq8A8 LEU 60 HD23 0.01 0.01 -0.29 -0.04 0.89 0.58 2kq8A8 SER 61 H 0.01 0.12 0.01 -0.55 8.46 8.06 2kq8A8 SER 61 HA 0.01 0.11 0.57 -0.75 4.49 4.43 2kq8A8 SER 61 HB2 0.01 -0.02 0.13 -0.04 3.95 4.02 2kq8A8 SER 61 HB3 0.00 0.05 0.02 -0.04 3.93 3.96 2kq8A8 LYS 62 H -0.00 0.20 0.19 -0.55 8.42 8.25 2kq8A8 LYS 62 HA 0.01 0.22 0.84 -0.75 4.32 4.63 2kq8A8 LYS 62 HB2 -0.00 0.09 -0.06 -0.04 1.87 1.86 2kq8A8 LYS 62 HB3 0.01 0.01 -0.02 -0.04 1.79 1.75 2kq8A8 LYS 62 HG2 0.01 0.06 0.02 -0.04 1.46 1.52 2kq8A8 LYS 62 HG3 0.02 -0.27 0.14 -0.04 1.46 1.30 2kq8A8 LYS 62 HD2 0.01 0.01 0.06 -0.04 1.69 1.73 2kq8A8 LYS 62 HD3 0.01 0.03 0.13 -0.04 1.68 1.81 2kq8A8 LYS 62 HE2 0.00 0.02 -0.13 -0.04 2.99 2.84 2kq8A8 LYS 62 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 2kq8A8 LEU 63 H 0.02 0.12 0.12 -0.55 8.37 8.08 2kq8A8 LEU 63 HA -0.00 0.04 0.43 -0.75 4.35 4.06 2kq8A8 LEU 63 HB2 0.03 -0.09 0.22 -0.04 1.64 1.76 2kq8A8 LEU 63 HB3 0.02 0.18 0.07 -0.04 1.64 1.86 2kq8A8 LEU 63 HG 0.01 0.04 0.06 -0.04 1.64 1.72 2kq8A8 LEU 63 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 2kq8A8 LEU 63 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 2kq8A8 GLU 64 H 0.05 -0.01 0.05 -0.55 8.60 8.14 2kq8A8 GLU 64 HA 0.10 0.03 0.28 -0.75 4.29 3.95 2kq8A8 GLU 64 HB2 0.08 0.02 -0.45 -0.04 2.09 1.69 2kq8A8 GLU 64 HB3 0.22 0.07 0.08 -0.04 1.99 2.31 2kq8A8 GLU 64 HG2 0.10 0.01 0.03 -0.04 2.34 2.44 2kq8A8 GLU 64 HG3 0.15 0.05 -0.03 -0.04 2.34 2.47 2kq8A8 HIS 65 H 0.20 0.16 0.02 -0.55 8.41 8.25 2kq8A8 HIS 65 HA 0.06 0.25 0.92 -0.75 4.63 5.12 2kq8A8 HIS 65 HB2 0.04 -0.04 0.00 -0.04 3.26 3.22 2kq8A8 HIS 65 HB3 0.03 0.00 0.24 -0.04 3.20 3.42 2kq8A8 HIS 65 HD2 0.03 0.01 -0.06 -0.04 6.97 6.90 2kq8A8 HIS 65 HE1 0.07 -0.01 -0.03 -0.04 7.75 7.74 2kq8A8 HIS 66 H 0.10 0.31 -0.20 -0.55 8.41 8.08 2kq8A8 HIS 66 HA 0.07 0.18 0.92 -0.75 4.63 5.05 2kq8A8 HIS 66 HB2 -0.04 0.01 0.16 -0.04 3.26 3.35 2kq8A8 HIS 66 HB3 -0.01 0.08 0.08 -0.04 3.20 3.30 2kq8A8 HIS 66 HD2 0.06 -0.13 -0.14 -0.04 6.97 6.71 2kq8A8 HIS 66 HE1 0.13 -0.05 0.03 -0.04 7.75 7.80 2kq8A8 HIS 67 H 0.13 0.25 -0.03 -0.55 8.41 8.21 2kq8A8 HIS 67 HA -0.02 0.05 0.61 -0.75 4.63 4.52 2kq8A8 HIS 67 HB2 0.05 0.01 0.03 -0.04 3.26 3.31 2kq8A8 HIS 67 HB3 0.05 0.04 0.07 -0.04 3.20 3.32 2kq8A8 HIS 67 HD2 0.08 0.04 -0.25 -0.04 6.97 6.79 2kq8A8 HIS 67 HE1 0.03 0.00 -0.00 -0.04 7.75 7.73 2kq8A8 HIS 68 H -0.24 0.16 0.15 -0.55 8.41 7.94 2kq8A8 HIS 68 HA -0.03 0.01 0.30 -0.75 4.63 4.16 2kq8A8 HIS 68 HB2 0.21 -0.08 -0.17 -0.04 3.26 3.19 2kq8A8 HIS 68 HB3 0.13 0.40 -0.10 -0.04 3.20 3.59 2kq8A8 HIS 68 HD2 0.02 -0.02 0.05 -0.04 6.97 6.97 2kq8A8 HIS 68 HE1 0.02 -0.05 0.04 -0.04 7.75 7.72 2kq8A8 HIS 69 H -0.04 0.18 -0.62 -0.55 8.41 7.38 2kq8A8 HIS 69 HA 0.03 0.05 0.26 -0.75 4.63 4.21 2kq8A8 HIS 69 HB2 -0.45 0.22 0.36 -0.04 3.26 3.36 2kq8A8 HIS 69 HB3 -0.16 -0.03 0.02 -0.04 3.20 2.99 2kq8A8 HIS 69 HD2 -0.17 -0.06 -0.26 -0.04 6.97 6.43 2kq8A8 HIS 69 HE1 -0.05 0.02 0.01 -0.04 7.75 7.69 2kq8A8 HIS 70 H -0.27 0.57 -0.14 -0.55 8.41 8.02 2kq8A8 HIS 70 HA 0.19 0.15 0.23 -0.75 4.63 4.44 2kq8A8 HIS 70 HB2 0.11 -0.02 0.04 -0.04 3.26 3.35 2kq8A8 HIS 70 HB3 0.16 0.10 -0.09 -0.04 3.20 3.34 2kq8A8 HIS 70 HD2 0.07 0.01 -0.16 -0.04 6.97 6.85 2kq8A8 HIS 70 HE1 -0.02 -0.01 0.00 -0.04 7.75 7.68