============================================================================= 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 -10.176 13.176 -18.457 -99.200 -91.000 TYR 6 0.840 -2.799 11.235 -14.889 -99.200 -91.000 TYR 22 0.840 4.512 -3.851 -12.397 -99.200 -91.000 TRP 43 1.040 5.552 4.576 -2.103 -99.200 -91.000 TRP6 43 1.020 7.139 2.833 -2.217 -99.200 -91.000 TYR 48 0.840 -2.718 -8.320 -1.760 -99.200 -91.000 TYR 54 0.840 5.312 1.391 3.735 -99.200 -91.000 TYR 59 0.840 -2.665 6.313 -11.952 -99.200 -91.000 HIS 65 0.900 -14.297 3.008 -10.213 -99.200 -91.000 HIS 66 0.900 -21.004 7.839 -13.068 -99.200 -91.000 HIS 67 0.900 -23.121 1.865 -17.474 -99.200 -91.000 HIS 68 0.900 -18.961 9.146 -20.301 -99.200 -91.000 HIS 69 0.900 -20.543 4.738 -24.394 -99.200 -91.000 HIS 70 0.900 -11.589 2.948 -24.253 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kq8A9 MET 1 HA -0.02 -0.07 0.19 -0.75 4.52 3.87 2kq8A9 MET 1 HB2 -0.02 -0.03 -0.02 -0.04 2.15 2.03 2kq8A9 MET 1 HB3 -0.02 0.00 0.04 -0.04 2.03 2.02 2kq8A9 MET 1 HG2 -0.02 0.01 0.07 -0.04 2.63 2.65 2kq8A9 MET 1 HG3 -0.02 -0.02 0.14 -0.04 2.56 2.62 2kq8A9 MET 1 HE3 -0.01 0.00 0.02 -0.04 2.10 2.07 2kq8A9 ILE 2 H -0.03 0.20 0.06 -0.55 8.25 7.93 2kq8A9 ILE 2 HA -0.05 0.11 0.90 -0.75 4.18 4.38 2kq8A9 ILE 2 HB -0.04 -0.00 0.10 -0.04 1.89 1.90 2kq8A9 ILE 2 HG12 -0.05 0.05 -0.09 -0.04 1.49 1.36 2kq8A9 ILE 2 HG13 -0.04 0.03 -0.44 -0.04 1.21 0.72 2kq8A9 ILE 2 HG23 -0.08 -0.00 -0.14 -0.04 0.93 0.67 2kq8A9 ILE 2 HD13 -0.05 -0.01 -0.05 -0.04 0.88 0.73 2kq8A9 GLY 3 H -0.06 0.13 0.05 -0.55 8.43 8.01 2kq8A9 GLY 3 HA2 -0.06 0.23 0.75 -0.51 4.01 4.41 2kq8A9 GLY 3 HA3 -0.06 0.01 0.41 -0.51 4.01 3.86 2kq8A9 ASP 4 H -0.05 0.14 0.17 -0.55 8.40 8.10 2kq8A9 ASP 4 HA -0.04 0.06 0.40 -0.75 4.63 4.30 2kq8A9 ASP 4 HB2 -0.18 0.00 -0.24 -0.04 2.71 2.25 2kq8A9 ASP 4 HB3 -0.37 0.08 0.17 -0.04 2.70 2.54 2kq8A9 TYR 5 H 0.03 0.06 -0.05 -0.55 8.29 7.79 2kq8A9 TYR 5 HA -0.01 0.13 0.27 -0.75 4.56 4.21 2kq8A9 TYR 5 HB2 -0.00 0.04 0.16 -0.04 3.06 3.21 2kq8A9 TYR 5 HB3 -0.03 -0.05 0.01 -0.04 2.98 2.86 2kq8A9 TYR 5 HD2 0.01 -0.06 -0.13 -0.04 7.15 6.93 2kq8A9 TYR 5 HE2 0.01 -0.05 -0.04 -0.04 6.85 6.73 2kq8A9 TYR 6 H -0.08 0.28 -0.69 -0.55 8.29 7.25 2kq8A9 TYR 6 HA -0.01 0.15 0.94 -0.75 4.56 4.88 2kq8A9 TYR 6 HB2 -0.22 0.02 0.05 -0.04 3.06 2.87 2kq8A9 TYR 6 HB3 -0.19 0.05 0.07 -0.04 2.98 2.88 2kq8A9 TYR 6 HD2 -0.08 0.03 -0.08 -0.04 7.15 6.98 2kq8A9 TYR 6 HE2 0.03 -0.03 -0.03 -0.04 6.85 6.78 2kq8A9 ILE 7 H -0.05 0.25 0.07 -0.55 8.25 7.97 2kq8A9 ILE 7 HA -0.66 0.04 0.62 -0.75 4.18 3.43 2kq8A9 ILE 7 HB -0.11 -0.15 0.20 -0.04 1.89 1.79 2kq8A9 ILE 7 HG12 -0.04 -0.00 0.08 -0.04 1.49 1.49 2kq8A9 ILE 7 HG13 -0.08 0.22 0.21 -0.04 1.21 1.52 2kq8A9 ILE 7 HG23 -0.18 0.04 0.02 -0.04 0.93 0.77 2kq8A9 ILE 7 HD13 -0.15 0.05 0.07 -0.04 0.88 0.81 2kq8A9 ASN 8 H -0.63 0.07 0.21 -0.55 8.53 7.62 2kq8A9 ASN 8 HA 0.18 -0.06 0.35 -0.75 4.76 4.48 2kq8A9 ASN 8 HB2 0.01 0.26 0.11 -0.04 2.88 3.22 2kq8A9 ASN 8 HB3 0.01 0.26 0.28 -0.04 2.79 3.30 2kq8A9 ASN 8 HD21 0.15 0.11 -0.06 -0.04 7.03 7.19 2kq8A9 ASN 8 HD22 0.22 -0.02 -0.19 -0.04 7.74 7.71 2kq8A9 ALA 9 H 0.25 0.03 0.03 -0.55 8.40 8.16 2kq8A9 ALA 9 HA 0.06 0.29 0.68 -0.75 4.34 4.63 2kq8A9 ALA 9 HB3 -0.02 -0.05 0.13 -0.04 1.41 1.43 2kq8A9 SER 10 H -0.01 -0.14 0.06 -0.55 8.46 7.82 2kq8A9 SER 10 HA -0.00 0.30 0.70 -0.75 4.49 4.73 2kq8A9 SER 10 HB2 -0.04 -0.18 0.12 -0.04 3.95 3.81 2kq8A9 SER 10 HB3 -0.03 0.05 0.02 -0.04 3.93 3.93 2kq8A9 ALA 11 H -0.04 0.14 0.12 -0.55 8.40 8.08 2kq8A9 ALA 11 HA -0.01 0.27 0.81 -0.75 4.34 4.66 2kq8A9 ALA 11 HB3 -0.03 0.02 0.03 -0.04 1.41 1.39 2kq8A9 LEU 12 H -0.04 -0.10 -0.18 -0.55 8.37 7.51 2kq8A9 LEU 12 HA -0.12 0.21 0.64 -0.75 4.35 4.33 2kq8A9 LEU 12 HB2 -0.19 -0.13 0.23 -0.04 1.64 1.51 2kq8A9 LEU 12 HB3 -0.37 0.12 0.15 -0.04 1.64 1.50 2kq8A9 LEU 12 HG -0.15 -0.20 0.05 -0.04 1.64 1.31 2kq8A9 LEU 12 HD13 -0.33 0.03 0.06 -0.04 0.93 0.65 2kq8A9 LEU 12 HD23 -0.22 0.05 -0.05 -0.04 0.89 0.62 2kq8A9 ASN 13 H -0.03 0.48 -0.17 -0.55 8.53 8.25 2kq8A9 ASN 13 HA 0.05 0.27 0.70 -0.75 4.76 5.03 2kq8A9 ASN 13 HB2 0.01 -0.05 0.05 -0.04 2.88 2.84 2kq8A9 ASN 13 HB3 0.02 -0.05 -0.10 -0.04 2.79 2.62 2kq8A9 ASN 13 HD21 0.10 0.14 -0.42 -0.04 7.03 6.81 2kq8A9 ASN 13 HD22 0.09 0.05 -0.45 -0.04 7.74 7.39 2kq8A9 VAL 14 H -0.04 0.43 0.20 -0.55 8.24 8.27 2kq8A9 VAL 14 HA -0.08 0.16 0.66 -0.75 4.13 4.12 2kq8A9 VAL 14 HB -0.13 0.01 -0.15 -0.04 2.12 1.81 2kq8A9 VAL 14 HG13 -0.15 -0.01 -0.07 -0.04 0.97 0.70 2kq8A9 VAL 14 HG23 -0.01 0.02 -0.16 -0.04 0.95 0.75 2kq8A9 ARG 15 H -0.09 0.36 -0.46 -0.55 8.46 7.71 2kq8A9 ARG 15 HA -0.05 0.31 0.34 -0.75 4.34 4.19 2kq8A9 ARG 15 HB2 -0.14 0.13 0.07 -0.04 1.90 1.91 2kq8A9 ARG 15 HB3 -0.18 -0.01 0.13 -0.04 1.80 1.70 2kq8A9 ARG 15 HG2 -0.11 -0.08 -0.21 -0.04 1.67 1.23 2kq8A9 ARG 15 HG3 -0.22 0.02 0.01 -0.04 1.67 1.44 2kq8A9 ARG 15 HD2 -0.07 0.13 -0.01 -0.04 3.22 3.24 2kq8A9 ARG 15 HD3 -0.10 0.09 0.20 -0.04 3.22 3.37 2kq8A9 SER 16 H -0.15 0.52 -0.63 -0.55 8.46 7.65 2kq8A9 SER 16 HA -0.21 0.11 0.25 -0.75 4.49 3.88 2kq8A9 SER 16 HB2 -0.11 0.02 0.09 -0.04 3.95 3.90 2kq8A9 SER 16 HB3 -0.08 0.15 -0.28 -0.04 3.93 3.67 2kq8A9 GLY 17 H -0.30 0.05 -0.55 -0.55 8.43 7.08 2kq8A9 GLY 17 HA2 -0.85 -0.25 0.30 -0.51 4.01 2.70 2kq8A9 GLY 17 HA3 -1.29 0.17 0.90 -0.51 4.01 3.28 2kq8A9 GLU 18 H 0.12 0.12 0.10 -0.55 8.60 8.40 2kq8A9 GLU 18 HA 0.09 0.15 0.68 -0.75 4.29 4.46 2kq8A9 GLU 18 HB2 0.20 -0.19 0.18 -0.04 2.09 2.24 2kq8A9 GLU 18 HB3 0.15 0.09 0.07 -0.04 1.99 2.26 2kq8A9 GLU 18 HG2 0.86 -0.06 0.13 -0.04 2.34 3.23 2kq8A9 GLU 18 HG3 0.31 0.07 0.05 -0.04 2.34 2.73 2kq8A9 GLY 19 H 0.13 0.04 0.09 -0.55 8.43 8.15 2kq8A9 GLY 19 HA2 0.13 0.21 0.36 -0.51 4.01 4.20 2kq8A9 GLY 19 HA3 0.12 0.08 0.35 -0.51 4.01 4.04 2kq8A9 THR 20 H 0.07 0.12 0.02 -0.55 8.28 7.94 2kq8A9 THR 20 HA 0.12 0.06 0.32 -0.75 4.39 4.14 2kq8A9 THR 20 HB 0.01 0.05 0.13 -0.04 4.32 4.47 2kq8A9 THR 20 HG23 0.20 0.01 0.06 -0.04 1.22 1.44 2kq8A9 ASN 21 H 0.02 0.11 -0.24 -0.55 8.53 7.88 2kq8A9 ASN 21 HA -0.11 0.16 0.47 -0.75 4.76 4.53 2kq8A9 ASN 21 HB2 -0.01 0.19 -0.15 -0.04 2.88 2.87 2kq8A9 ASN 21 HB3 -0.03 -0.02 0.10 -0.04 2.79 2.80 2kq8A9 ASN 21 HD21 -0.02 0.01 0.05 -0.04 7.03 7.03 2kq8A9 ASN 21 HD22 -0.04 0.03 0.03 -0.04 7.74 7.72 2kq8A9 TYR 22 H -0.08 0.31 -0.12 -0.55 8.29 7.85 2kq8A9 TYR 22 HA -0.10 0.10 0.22 -0.75 4.56 4.03 2kq8A9 TYR 22 HB2 -0.09 0.09 0.14 -0.04 3.06 3.16 2kq8A9 TYR 22 HB3 -0.09 0.12 -0.06 -0.04 2.98 2.92 2kq8A9 TYR 22 HD2 -0.05 -0.03 -0.10 -0.04 7.15 6.92 2kq8A9 TYR 22 HE2 -0.03 0.03 -0.03 -0.04 6.85 6.78 2kq8A9 ARG 23 H -0.29 -0.01 -0.91 -0.55 8.46 6.70 2kq8A9 ARG 23 HA -0.14 0.13 0.46 -0.75 4.34 4.04 2kq8A9 ARG 23 HB2 -0.28 -0.02 -0.01 -0.04 1.90 1.55 2kq8A9 ARG 23 HB3 -0.15 0.00 -0.04 -0.04 1.80 1.57 2kq8A9 ARG 23 HG2 -0.07 0.03 -0.11 -0.04 1.67 1.47 2kq8A9 ARG 23 HG3 -0.09 0.01 0.03 -0.04 1.67 1.57 2kq8A9 ARG 23 HD2 -0.06 0.00 -0.02 -0.04 3.22 3.10 2kq8A9 ARG 23 HD3 -0.11 -0.01 -0.02 -0.04 3.22 3.04 2kq8A9 ILE 24 H -0.09 0.31 -0.13 -0.55 8.25 7.79 2kq8A9 ILE 24 HA -0.03 0.10 0.49 -0.75 4.18 3.99 2kq8A9 ILE 24 HB -0.03 -0.02 0.00 -0.04 1.89 1.80 2kq8A9 ILE 24 HG12 -0.08 0.48 0.26 -0.04 1.49 2.11 2kq8A9 ILE 24 HG13 -0.15 -0.03 0.02 -0.04 1.21 1.01 2kq8A9 ILE 24 HG23 -0.03 -0.01 0.02 -0.04 0.93 0.87 2kq8A9 ILE 24 HD13 -0.05 -0.03 0.01 -0.04 0.88 0.77 2kq8A9 ILE 25 H -0.12 0.14 -0.11 -0.55 8.25 7.62 2kq8A9 ILE 25 HA -0.22 0.13 0.85 -0.75 4.18 4.18 2kq8A9 ILE 25 HB -0.34 0.12 0.06 -0.04 1.89 1.69 2kq8A9 ILE 25 HG12 -1.32 0.06 -0.21 -0.04 1.49 -0.02 2kq8A9 ILE 25 HG13 -0.33 -0.13 -0.40 -0.04 1.21 0.32 2kq8A9 ILE 25 HG23 -0.73 -0.03 -0.11 -0.04 0.93 0.02 2kq8A9 ILE 25 HD13 -0.43 -0.01 -0.09 -0.04 0.88 0.31 2kq8A9 GLY 26 H -0.08 0.07 0.01 -0.55 8.43 7.89 2kq8A9 GLY 26 HA2 -0.02 0.26 0.93 -0.51 4.01 4.66 2kq8A9 GLY 26 HA3 -0.02 0.03 0.32 -0.51 4.01 3.84 2kq8A9 ALA 27 H -0.01 0.20 0.06 -0.55 8.40 8.10 2kq8A9 ALA 27 HA -0.01 -0.06 0.70 -0.75 4.34 4.21 2kq8A9 ALA 27 HB3 -0.00 0.09 0.06 -0.04 1.41 1.51 2kq8A9 LEU 28 H 0.03 0.10 -0.12 -0.55 8.37 7.83 2kq8A9 LEU 28 HA 0.05 0.28 0.62 -0.75 4.35 4.54 2kq8A9 LEU 28 HB2 0.15 0.02 -0.07 -0.04 1.64 1.70 2kq8A9 LEU 28 HB3 0.31 -0.10 0.11 -0.04 1.64 1.92 2kq8A9 LEU 28 HG 0.07 -0.01 -0.17 -0.04 1.64 1.50 2kq8A9 LEU 28 HD13 0.04 0.04 0.02 -0.04 0.93 0.99 2kq8A9 LEU 28 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.86 2kq8A9 PRO 29 HA 0.04 0.05 0.60 -0.51 4.44 4.63 2kq8A9 PRO 29 HB2 0.05 0.09 0.05 -0.04 2.28 2.42 2kq8A9 PRO 29 HB3 0.04 -0.02 0.05 -0.04 2.02 2.05 2kq8A9 PRO 29 HG2 0.05 0.10 0.01 -0.04 2.03 2.15 2kq8A9 PRO 29 HG3 0.04 -0.07 -0.04 -0.04 2.03 1.91 2kq8A9 PRO 29 HD2 0.03 0.20 0.08 -0.04 3.68 3.95 2kq8A9 PRO 29 HD3 0.03 0.04 -0.38 -0.04 3.65 3.30 2kq8A9 GLN 30 H 0.04 0.39 0.23 -0.55 8.47 8.58 2kq8A9 GLN 30 HA 0.02 -0.09 0.32 -0.75 4.36 3.86 2kq8A9 GLN 30 HB2 0.02 -0.04 -0.10 -0.04 2.15 1.99 2kq8A9 GLN 30 HB3 0.02 0.28 0.41 -0.04 2.02 2.69 2kq8A9 GLN 30 HG2 0.01 -0.06 -0.06 -0.04 2.40 2.26 2kq8A9 GLN 30 HG3 0.01 -0.00 -0.03 -0.04 2.39 2.33 2kq8A9 GLN 30 HE21 0.00 -0.00 -0.11 -0.04 6.97 6.82 2kq8A9 GLN 30 HE22 0.00 -0.01 -0.12 -0.04 7.69 7.51 2kq8A9 GLY 31 H 0.00 0.03 -0.04 -0.55 8.43 7.88 2kq8A9 GLY 31 HA2 -0.01 0.15 0.48 -0.51 4.01 4.12 2kq8A9 GLY 31 HA3 -0.02 0.04 0.25 -0.51 4.01 3.78 2kq8A9 GLN 32 H -0.02 -0.02 0.09 -0.55 8.47 7.97 2kq8A9 GLN 32 HA -0.03 0.30 0.82 -0.75 4.36 4.69 2kq8A9 GLN 32 HB2 -0.07 -0.21 0.30 -0.04 2.15 2.13 2kq8A9 GLN 32 HB3 -0.05 0.08 0.11 -0.04 2.02 2.12 2kq8A9 GLN 32 HG2 -0.08 0.19 -0.04 -0.04 2.40 2.43 2kq8A9 GLN 32 HG3 -0.12 -0.06 -0.31 -0.04 2.39 1.86 2kq8A9 GLN 32 HE21 -0.07 0.10 0.00 -0.04 6.97 6.96 2kq8A9 GLN 32 HE22 -0.10 -0.02 0.00 -0.04 7.69 7.53 2kq8A9 LYS 33 H -0.02 0.24 0.27 -0.55 8.42 8.36 2kq8A9 LYS 33 HA -0.00 0.30 0.84 -0.75 4.32 4.71 2kq8A9 LYS 33 HB2 -0.01 -0.00 0.13 -0.04 1.87 1.95 2kq8A9 LYS 33 HB3 -0.01 0.02 0.18 -0.04 1.79 1.94 2kq8A9 LYS 33 HG2 -0.01 0.14 -0.12 -0.04 1.46 1.43 2kq8A9 LYS 33 HG3 -0.02 -0.10 -0.25 -0.04 1.46 1.05 2kq8A9 LYS 33 HD2 -0.01 -0.05 -0.06 -0.04 1.69 1.52 2kq8A9 LYS 33 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.62 2kq8A9 LYS 33 HE2 -0.02 -0.03 -0.07 -0.04 2.99 2.83 2kq8A9 LYS 33 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 2kq8A9 VAL 34 H 0.02 -0.08 0.10 -0.55 8.24 7.73 2kq8A9 VAL 34 HA 0.04 0.01 0.77 -0.75 4.13 4.20 2kq8A9 VAL 34 HB 0.18 0.05 -0.00 -0.04 2.12 2.31 2kq8A9 VAL 34 HG13 0.11 -0.05 0.19 -0.04 0.97 1.17 2kq8A9 VAL 34 HG23 0.09 0.00 -0.06 -0.04 0.95 0.94 2kq8A9 GLN 35 H 0.01 0.36 0.03 -0.55 8.47 8.33 2kq8A9 GLN 35 HA 0.02 0.07 0.37 -0.75 4.36 4.07 2kq8A9 GLN 35 HB2 0.02 -0.04 -0.23 -0.04 2.15 1.86 2kq8A9 GLN 35 HB3 0.01 0.05 -0.10 -0.04 2.02 1.95 2kq8A9 GLN 35 HG2 0.01 0.09 0.10 -0.04 2.40 2.57 2kq8A9 GLN 35 HG3 0.02 -0.01 0.06 -0.04 2.39 2.41 2kq8A9 GLN 35 HE21 0.01 0.03 0.00 -0.04 6.97 6.98 2kq8A9 GLN 35 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 2kq8A9 VAL 36 H 0.01 -0.01 0.04 -0.55 8.24 7.73 2kq8A9 VAL 36 HA 0.01 0.05 0.33 -0.75 4.13 3.77 2kq8A9 VAL 36 HB 0.03 0.02 -0.05 -0.04 2.12 2.08 2kq8A9 VAL 36 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.81 2kq8A9 VAL 36 HG23 0.02 0.00 -0.19 -0.04 0.95 0.74 2kq8A9 ILE 37 H 0.00 0.51 0.28 -0.55 8.25 8.50 2kq8A9 ILE 37 HA 0.01 0.14 0.53 -0.75 4.18 4.10 2kq8A9 ILE 37 HB -0.00 -0.07 0.17 -0.04 1.89 1.94 2kq8A9 ILE 37 HG12 -0.00 0.00 0.03 -0.04 1.49 1.48 2kq8A9 ILE 37 HG13 -0.00 -0.07 0.02 -0.04 1.21 1.11 2kq8A9 ILE 37 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.82 2kq8A9 ILE 37 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.79 2kq8A9 SER 38 H 0.02 0.15 0.24 -0.55 8.46 8.32 2kq8A9 SER 38 HA 0.03 0.25 0.72 -0.75 4.49 4.74 2kq8A9 SER 38 HB2 0.04 0.01 0.11 -0.04 3.95 4.08 2kq8A9 SER 38 HB3 0.03 0.10 -0.09 -0.04 3.93 3.92 2kq8A9 GLU 39 H 0.06 0.27 0.18 -0.55 8.60 8.56 2kq8A9 GLU 39 HA 0.13 0.15 1.08 -0.75 4.29 4.89 2kq8A9 GLU 39 HB2 0.06 0.01 0.04 -0.04 2.09 2.15 2kq8A9 GLU 39 HB3 0.09 0.02 -0.11 -0.04 1.99 1.95 2kq8A9 GLU 39 HG2 0.09 -0.02 -0.12 -0.04 2.34 2.24 2kq8A9 GLU 39 HG3 0.06 -0.03 -0.45 -0.04 2.34 1.88 2kq8A9 ASN 40 H 0.18 0.78 0.24 -0.55 8.53 9.19 2kq8A9 ASN 40 HA 0.06 0.08 0.71 -0.75 4.76 4.86 2kq8A9 ASN 40 HB2 0.11 0.06 -0.27 -0.04 2.88 2.74 2kq8A9 ASN 40 HB3 0.18 0.01 -0.02 -0.04 2.79 2.91 2kq8A9 ASN 40 HD21 0.07 0.00 -0.04 -0.04 7.03 7.02 2kq8A9 ASN 40 HD22 0.04 0.01 -0.01 -0.04 7.74 7.74 2kq8A9 SER 41 H 0.01 0.22 0.13 -0.55 8.46 8.27 2kq8A9 SER 41 HA -0.07 0.07 0.34 -0.75 4.49 4.08 2kq8A9 SER 41 HB2 -0.09 -0.01 -0.17 -0.04 3.95 3.64 2kq8A9 SER 41 HB3 -0.16 0.20 0.02 -0.04 3.93 3.95 2kq8A9 GLY 42 H 0.03 0.03 -0.62 -0.55 8.43 7.33 2kq8A9 GLY 42 HA2 0.04 0.01 0.28 -0.51 4.01 3.83 2kq8A9 GLY 42 HA3 -0.05 0.22 0.84 -0.51 4.01 4.51 2kq8A9 TRP 43 H 0.11 0.25 -0.33 -0.55 7.97 7.46 2kq8A9 TRP 43 HA 0.07 0.15 0.81 -0.75 4.62 4.89 2kq8A9 TRP 43 HB2 -0.06 0.06 0.02 -0.04 3.23 3.22 2kq8A9 TRP 43 HB3 0.22 -0.04 -0.01 -0.04 3.23 3.37 2kq8A9 TRP 43 HD1 0.03 0.04 -0.27 -0.04 7.22 6.98 2kq8A9 TRP 43 HE1 0.02 -0.01 -0.12 -0.04 10.20 10.05 2kq8A9 TRP 43 HE3 -0.15 0.01 -0.07 -0.04 7.59 7.34 2kq8A9 TRP 43 HZ2 0.01 -0.13 0.09 -0.04 7.44 7.37 2kq8A9 TRP 43 HZ3 -0.01 0.03 0.01 -0.04 7.13 7.11 2kq8A9 TRP 43 HH2 0.01 0.00 0.08 -0.04 7.19 7.23 2kq8A9 SER 44 H 0.22 0.72 0.39 -0.55 8.46 9.25 2kq8A9 SER 44 HA 0.17 0.14 1.01 -0.75 4.49 5.06 2kq8A9 SER 44 HB2 0.05 -0.09 0.03 -0.04 3.95 3.90 2kq8A9 SER 44 HB3 0.06 0.05 0.02 -0.04 3.93 4.02 2kq8A9 LYS 45 H 0.08 0.95 0.43 -0.55 8.42 9.32 2kq8A9 LYS 45 HA -0.29 0.20 0.68 -0.75 4.32 4.15 2kq8A9 LYS 45 HB2 0.01 -0.07 0.25 -0.04 1.87 2.02 2kq8A9 LYS 45 HB3 -0.07 0.01 0.03 -0.04 1.79 1.72 2kq8A9 LYS 45 HG2 0.16 0.00 -0.12 -0.04 1.46 1.46 2kq8A9 LYS 45 HG3 0.06 -0.02 -0.10 -0.04 1.46 1.36 2kq8A9 LYS 45 HD2 -0.54 0.09 -0.00 -0.04 1.69 1.20 2kq8A9 LYS 45 HD3 0.05 0.00 -0.08 -0.04 1.68 1.62 2kq8A9 LYS 45 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.87 2kq8A9 LYS 45 HE3 -0.10 -0.01 -0.06 -0.04 2.99 2.78 2kq8A9 ILE 46 H -0.21 0.73 0.43 -0.55 8.25 8.66 2kq8A9 ILE 46 HA -0.03 0.15 0.85 -0.75 4.18 4.39 2kq8A9 ILE 46 HB 0.00 -0.07 0.00 -0.04 1.89 1.79 2kq8A9 ILE 46 HG12 -0.09 0.13 -0.30 -0.04 1.49 1.19 2kq8A9 ILE 46 HG13 -0.06 -0.04 -0.29 -0.04 1.21 0.77 2kq8A9 ILE 46 HG23 -0.02 -0.04 -0.21 -0.04 0.93 0.62 2kq8A9 ILE 46 HD13 -0.07 0.00 -0.25 -0.04 0.88 0.52 2kq8A9 ASN 47 H 0.00 0.29 -0.12 -0.55 8.53 8.15 2kq8A9 ASN 47 HA -0.00 0.37 0.94 -0.75 4.76 5.31 2kq8A9 ASN 47 HB2 -0.02 0.06 -0.13 -0.04 2.88 2.75 2kq8A9 ASN 47 HB3 -0.01 -0.11 0.05 -0.04 2.79 2.68 2kq8A9 ASN 47 HD21 -0.02 -0.01 -0.29 -0.04 7.03 6.68 2kq8A9 ASN 47 HD22 -0.01 0.25 -0.47 -0.04 7.74 7.47 2kq8A9 TYR 48 H 0.09 0.80 0.10 -0.55 8.29 8.73 2kq8A9 TYR 48 HA -0.02 0.05 0.95 -0.75 4.56 4.79 2kq8A9 TYR 48 HB2 -0.04 -0.05 -0.15 -0.04 3.06 2.79 2kq8A9 TYR 48 HB3 -0.03 0.08 0.07 -0.04 2.98 3.06 2kq8A9 TYR 48 HD2 -0.02 -0.02 -0.10 -0.04 7.15 6.97 2kq8A9 TYR 48 HE2 -0.01 0.07 -0.03 -0.04 6.85 6.84 2kq8A9 ASN 49 H -0.27 0.15 0.12 -0.55 8.53 7.98 2kq8A9 ASN 49 HA -0.15 0.06 0.31 -0.75 4.76 4.23 2kq8A9 ASN 49 HB2 -0.01 0.16 -0.21 -0.04 2.88 2.77 2kq8A9 ASN 49 HB3 -0.05 0.04 0.24 -0.04 2.79 2.98 2kq8A9 ASN 49 HD21 -0.10 0.02 0.01 -0.04 7.03 6.91 2kq8A9 ASN 49 HD22 -0.04 0.03 0.02 -0.04 7.74 7.71 2kq8A9 GLY 50 H -0.04 -0.01 -0.47 -0.55 8.43 7.36 2kq8A9 GLY 50 HA2 -0.02 -0.01 0.21 -0.51 4.01 3.68 2kq8A9 GLY 50 HA3 -0.01 0.21 0.55 -0.51 4.01 4.25 2kq8A9 GLN 51 H 0.03 0.37 -0.58 -0.55 8.47 7.74 2kq8A9 GLN 51 HA 0.02 0.14 0.72 -0.75 4.36 4.48 2kq8A9 GLN 51 HB2 0.03 0.04 -0.00 -0.04 2.15 2.18 2kq8A9 GLN 51 HB3 0.03 0.03 -0.00 -0.04 2.02 2.04 2kq8A9 GLN 51 HG2 0.09 0.44 0.15 -0.04 2.40 3.04 2kq8A9 GLN 51 HG3 0.07 -0.13 -0.11 -0.04 2.39 2.18 2kq8A9 GLN 51 HE21 0.08 -0.02 -0.02 -0.04 6.97 6.97 2kq8A9 GLN 51 HE22 0.19 0.05 -0.03 -0.04 7.69 7.85 2kq8A9 THR 52 H 0.01 0.16 0.18 -0.55 8.28 8.08 2kq8A9 THR 52 HA -0.05 0.12 0.75 -0.75 4.39 4.45 2kq8A9 THR 52 HB 0.01 -0.01 0.17 -0.04 4.32 4.44 2kq8A9 THR 52 HG23 -0.13 0.00 -0.08 -0.04 1.22 0.97 2kq8A9 GLY 53 H -0.12 0.69 0.43 -0.55 8.43 8.89 2kq8A9 GLY 53 HA2 0.01 0.19 0.87 -0.51 4.01 4.57 2kq8A9 GLY 53 HA3 -0.05 -0.01 0.25 -0.51 4.01 3.69 2kq8A9 TYR 54 H 0.03 0.22 0.16 -0.55 8.29 8.15 2kq8A9 TYR 54 HA -0.01 0.50 1.00 -0.75 4.56 5.29 2kq8A9 TYR 54 HB2 0.19 -0.02 0.00 -0.04 3.06 3.19 2kq8A9 TYR 54 HB3 0.30 -0.05 -0.04 -0.04 2.98 3.15 2kq8A9 TYR 54 HD2 0.21 -0.02 -0.29 -0.04 7.15 7.01 2kq8A9 TYR 54 HE2 0.11 0.00 -0.14 -0.04 6.85 6.78 2kq8A9 ILE 55 H -0.04 0.44 0.28 -0.55 8.25 8.38 2kq8A9 ILE 55 HA -0.59 0.10 0.60 -0.75 4.18 3.53 2kq8A9 ILE 55 HB -0.15 0.20 0.10 -0.04 1.89 2.00 2kq8A9 ILE 55 HG12 -0.07 -0.02 -0.14 -0.04 1.49 1.22 2kq8A9 ILE 55 HG13 -0.07 -0.00 -0.07 -0.04 1.21 1.03 2kq8A9 ILE 55 HG23 -0.18 -0.07 -0.24 -0.04 0.93 0.40 2kq8A9 ILE 55 HD13 -0.01 0.03 -0.27 -0.04 0.88 0.59 2kq8A9 GLY 56 H -0.26 0.23 0.20 -0.55 8.43 8.05 2kq8A9 GLY 56 HA2 0.22 0.10 0.61 -0.51 4.01 4.43 2kq8A9 GLY 56 HA3 0.08 0.09 0.29 -0.51 4.01 3.96 2kq8A9 THR 57 H 0.18 0.29 0.23 -0.55 8.28 8.44 2kq8A9 THR 57 HA 0.06 0.08 0.22 -0.75 4.39 3.99 2kq8A9 THR 57 HB 0.08 0.01 0.03 -0.04 4.32 4.40 2kq8A9 THR 57 HG23 0.04 0.01 -0.01 -0.04 1.22 1.21 2kq8A9 ARG 58 H 0.11 -0.06 -0.53 -0.55 8.46 7.43 2kq8A9 ARG 58 HA 0.04 0.07 0.31 -0.75 4.34 4.01 2kq8A9 ARG 58 HB2 0.19 -0.02 0.05 -0.04 1.90 2.09 2kq8A9 ARG 58 HB3 0.17 0.04 0.00 -0.04 1.80 1.98 2kq8A9 ARG 58 HG2 0.10 0.04 0.01 -0.04 1.67 1.78 2kq8A9 ARG 58 HG3 0.13 -0.11 0.02 -0.04 1.67 1.67 2kq8A9 ARG 58 HD2 0.15 0.00 0.00 -0.04 3.22 3.34 2kq8A9 ARG 58 HD3 0.14 0.04 -0.00 -0.04 3.22 3.35 2kq8A9 TYR 59 H 0.16 0.19 -0.13 -0.55 8.29 7.96 2kq8A9 TYR 59 HA -0.03 0.10 1.12 -0.75 4.56 5.00 2kq8A9 TYR 59 HB2 -0.05 -0.07 0.15 -0.04 3.06 3.05 2kq8A9 TYR 59 HB3 -0.06 0.30 0.13 -0.04 2.98 3.31 2kq8A9 TYR 59 HD2 -0.06 -0.03 0.02 -0.04 7.15 7.04 2kq8A9 TYR 59 HE2 -0.19 -0.02 -0.03 -0.04 6.85 6.57 2kq8A9 LEU 60 H -0.04 0.23 0.16 -0.55 8.37 8.18 2kq8A9 LEU 60 HA 0.04 0.11 0.66 -0.75 4.35 4.41 2kq8A9 LEU 60 HB2 -0.00 0.08 -0.16 -0.04 1.64 1.52 2kq8A9 LEU 60 HB3 0.01 0.02 -0.05 -0.04 1.64 1.58 2kq8A9 LEU 60 HG 0.01 -0.03 -0.10 -0.04 1.64 1.48 2kq8A9 LEU 60 HD13 0.01 -0.01 0.00 -0.04 0.93 0.90 2kq8A9 LEU 60 HD23 0.02 0.11 -0.35 -0.04 0.89 0.64 2kq8A9 SER 61 H 0.03 0.10 0.04 -0.55 8.46 8.09 2kq8A9 SER 61 HA 0.09 0.12 0.57 -0.75 4.49 4.51 2kq8A9 SER 61 HB2 0.06 -0.02 0.06 -0.04 3.95 4.01 2kq8A9 SER 61 HB3 0.15 0.11 -0.05 -0.04 3.93 4.10 2kq8A9 LYS 62 H -0.01 0.25 0.13 -0.55 8.42 8.23 2kq8A9 LYS 62 HA -0.07 0.13 0.79 -0.75 4.32 4.41 2kq8A9 LYS 62 HB2 -0.08 0.09 -0.02 -0.04 1.87 1.82 2kq8A9 LYS 62 HB3 -0.15 0.14 0.01 -0.04 1.79 1.76 2kq8A9 LYS 62 HG2 -0.08 0.00 0.02 -0.04 1.46 1.36 2kq8A9 LYS 62 HG3 -0.09 -0.21 0.04 -0.04 1.46 1.16 2kq8A9 LYS 62 HD2 -0.05 0.03 0.02 -0.04 1.69 1.65 2kq8A9 LYS 62 HD3 -0.06 0.07 -0.05 -0.04 1.68 1.61 2kq8A9 LYS 62 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.84 2kq8A9 LYS 62 HE3 -0.04 -0.06 0.01 -0.04 2.99 2.86 2kq8A9 LEU 63 H -0.10 0.16 0.10 -0.55 8.37 7.98 2kq8A9 LEU 63 HA -0.14 0.12 0.26 -0.75 4.35 3.84 2kq8A9 LEU 63 HB2 -0.04 -0.02 0.08 -0.04 1.64 1.62 2kq8A9 LEU 63 HB3 -0.01 -0.00 0.04 -0.04 1.64 1.62 2kq8A9 LEU 63 HG 0.01 0.03 -0.02 -0.04 1.64 1.62 2kq8A9 LEU 63 HD13 -0.02 0.00 0.00 -0.04 0.93 0.88 2kq8A9 LEU 63 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 2kq8A9 GLU 64 H -0.16 -0.01 -0.36 -0.55 8.60 7.52 2kq8A9 GLU 64 HA -0.05 0.04 0.56 -0.75 4.29 4.08 2kq8A9 GLU 64 HB2 -0.10 -0.01 0.13 -0.04 2.09 2.07 2kq8A9 GLU 64 HB3 -0.13 0.05 0.01 -0.04 1.99 1.88 2kq8A9 GLU 64 HG2 -0.07 0.00 0.01 -0.04 2.34 2.24 2kq8A9 GLU 64 HG3 -0.06 0.03 -0.04 -0.04 2.34 2.23 2kq8A9 HIS 65 H 0.11 0.18 0.17 -0.55 8.41 8.33 2kq8A9 HIS 65 HA 0.06 0.25 0.94 -0.75 4.63 5.13 2kq8A9 HIS 65 HB2 0.11 -0.15 0.19 -0.04 3.26 3.37 2kq8A9 HIS 65 HB3 0.09 0.08 0.06 -0.04 3.20 3.38 2kq8A9 HIS 65 HD2 0.05 -0.05 -0.02 -0.04 6.97 6.90 2kq8A9 HIS 65 HE1 0.02 -0.13 -0.04 -0.04 7.75 7.56 2kq8A9 HIS 66 H 0.36 0.04 0.15 -0.55 8.41 8.42 2kq8A9 HIS 66 HA 0.08 0.00 0.34 -0.75 4.63 4.30 2kq8A9 HIS 66 HB2 0.07 0.30 0.02 -0.04 3.26 3.62 2kq8A9 HIS 66 HB3 -0.03 -0.04 0.04 -0.04 3.20 3.13 2kq8A9 HIS 66 HD2 0.05 -0.10 -0.01 -0.04 6.97 6.87 2kq8A9 HIS 66 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.69 2kq8A9 HIS 67 H -0.10 0.17 0.05 -0.55 8.41 7.98 2kq8A9 HIS 67 HA 0.11 0.21 0.83 -0.75 4.63 5.03 2kq8A9 HIS 67 HB2 0.07 -0.03 0.11 -0.04 3.26 3.37 2kq8A9 HIS 67 HB3 0.05 0.06 0.05 -0.04 3.20 3.31 2kq8A9 HIS 67 HD2 -0.00 -0.02 0.02 -0.04 6.97 6.92 2kq8A9 HIS 67 HE1 0.01 0.02 0.04 -0.04 7.75 7.77 2kq8A9 HIS 68 H 0.18 0.30 -0.09 -0.55 8.41 8.26 2kq8A9 HIS 68 HA -0.13 0.14 0.68 -0.75 4.63 4.57 2kq8A9 HIS 68 HB2 -0.03 0.01 0.01 -0.04 3.26 3.21 2kq8A9 HIS 68 HB3 -0.08 0.08 -0.03 -0.04 3.20 3.12 2kq8A9 HIS 68 HD2 -0.34 0.09 0.16 -0.04 6.97 6.84 2kq8A9 HIS 68 HE1 -0.06 -0.03 0.01 -0.04 7.75 7.63 2kq8A9 HIS 69 H 0.18 -0.11 -0.41 -0.55 8.41 7.53 2kq8A9 HIS 69 HA 0.13 -0.10 0.31 -0.75 4.63 4.21 2kq8A9 HIS 69 HB2 0.07 -0.04 0.01 -0.04 3.26 3.26 2kq8A9 HIS 69 HB3 0.10 -0.01 -0.09 -0.04 3.20 3.16 2kq8A9 HIS 69 HD2 0.04 0.03 -0.11 -0.04 6.97 6.88 2kq8A9 HIS 69 HE1 -0.02 -0.06 -0.01 -0.04 7.75 7.62 2kq8A9 HIS 70 H 0.24 0.05 0.01 -0.55 8.41 8.17 2kq8A9 HIS 70 HA 0.07 0.31 0.68 -0.75 4.63 4.93 2kq8A9 HIS 70 HB2 0.05 0.01 -0.04 -0.04 3.26 3.25 2kq8A9 HIS 70 HB3 0.05 -0.01 0.07 -0.04 3.20 3.27 2kq8A9 HIS 70 HD2 0.00 0.05 -0.02 -0.04 6.97 6.96 2kq8A9 HIS 70 HE1 0.02 -0.02 0.01 -0.04 7.75 7.71