============================================================================= 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 -1.114 12.232 -18.004 -99.200 -91.000 TYR 6 0.840 1.075 4.097 -18.040 -99.200 -91.000 TYR 22 0.840 7.858 -5.086 -10.387 -99.200 -91.000 TRP 43 1.040 5.933 4.410 -2.094 -99.200 -91.000 TRP6 43 1.020 7.743 3.029 -1.497 -99.200 -91.000 TYR 48 0.840 -4.292 -5.958 -0.509 -99.200 -91.000 TYR 54 0.840 5.477 -0.019 3.006 -99.200 -91.000 TYR 59 0.840 -0.418 6.661 -11.600 -99.200 -91.000 HIS 65 0.900 -19.665 5.988 -9.594 -99.200 -91.000 HIS 66 0.900 -23.201 6.639 -3.152 -99.200 -91.000 HIS 67 0.900 -20.619 13.608 -7.389 -99.200 -91.000 HIS 68 0.900 -17.856 9.655 0.053 -99.200 -91.000 HIS 69 0.900 -24.733 15.316 -0.336 -99.200 -91.000 HIS 70 0.900 -16.330 17.323 4.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kq8A2 MET 1 HA 0.03 -0.05 0.14 -0.75 4.52 3.89 2kq8A2 MET 1 HB2 0.02 -0.18 0.11 -0.04 2.15 2.06 2kq8A2 MET 1 HB3 -0.02 0.02 0.03 -0.04 2.03 2.01 2kq8A2 MET 1 HG2 0.08 -0.03 -0.52 -0.04 2.63 2.12 2kq8A2 MET 1 HG3 0.08 0.10 -0.08 -0.04 2.56 2.61 2kq8A2 MET 1 HE3 0.17 0.03 -0.12 -0.04 2.10 2.13 2kq8A2 ILE 2 H 0.04 -0.04 0.11 -0.55 8.25 7.80 2kq8A2 ILE 2 HA 0.04 0.28 0.91 -0.75 4.18 4.66 2kq8A2 ILE 2 HB 0.03 0.06 0.01 -0.04 1.89 1.94 2kq8A2 ILE 2 HG12 0.03 -0.02 0.13 -0.04 1.49 1.58 2kq8A2 ILE 2 HG13 0.03 -0.25 0.13 -0.04 1.21 1.08 2kq8A2 ILE 2 HG23 0.02 0.01 -0.04 -0.04 0.93 0.89 2kq8A2 ILE 2 HD13 0.01 0.03 -0.01 -0.04 0.88 0.88 2kq8A2 GLY 3 H 0.05 -0.07 0.14 -0.55 8.43 8.00 2kq8A2 GLY 3 HA2 0.08 0.20 0.42 -0.51 4.01 4.21 2kq8A2 GLY 3 HA3 0.05 0.06 0.29 -0.51 4.01 3.90 2kq8A2 ASP 4 H 0.07 -0.08 0.09 -0.55 8.40 7.93 2kq8A2 ASP 4 HA 0.02 0.06 0.41 -0.75 4.63 4.37 2kq8A2 ASP 4 HB2 0.10 0.02 0.15 -0.04 2.71 2.94 2kq8A2 ASP 4 HB3 0.24 0.07 0.01 -0.04 2.70 2.98 2kq8A2 TYR 5 H -0.02 0.16 0.20 -0.55 8.29 8.08 2kq8A2 TYR 5 HA 0.09 0.10 0.66 -0.75 4.56 4.65 2kq8A2 TYR 5 HB2 -0.03 0.10 0.07 -0.04 3.06 3.16 2kq8A2 TYR 5 HB3 -0.10 -0.02 0.23 -0.04 2.98 3.05 2kq8A2 TYR 5 HD2 -0.02 -0.00 -0.05 -0.04 7.15 7.03 2kq8A2 TYR 5 HE2 -0.01 -0.00 -0.05 -0.04 6.85 6.75 2kq8A2 TYR 6 H 0.23 0.12 0.07 -0.55 8.29 8.17 2kq8A2 TYR 6 HA -0.01 0.23 0.82 -0.75 4.56 4.85 2kq8A2 TYR 6 HB2 0.25 -0.14 0.03 -0.04 3.06 3.16 2kq8A2 TYR 6 HB3 0.08 0.23 -0.15 -0.04 2.98 3.09 2kq8A2 TYR 6 HD2 0.01 0.07 -0.14 -0.04 7.15 7.05 2kq8A2 TYR 6 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.73 2kq8A2 ILE 7 H 0.34 -0.05 0.12 -0.55 8.25 8.11 2kq8A2 ILE 7 HA -0.69 -0.03 0.41 -0.75 4.18 3.11 2kq8A2 ILE 7 HB -0.27 0.21 0.28 -0.04 1.89 2.06 2kq8A2 ILE 7 HG12 -0.49 0.03 0.04 -0.04 1.49 1.03 2kq8A2 ILE 7 HG13 -0.62 -0.14 -0.27 -0.04 1.21 0.14 2kq8A2 ILE 7 HG23 -0.23 -0.00 0.03 -0.04 0.93 0.69 2kq8A2 ILE 7 HD13 -0.32 0.01 -0.03 -0.04 0.88 0.50 2kq8A2 ASN 8 H 0.11 0.05 0.05 -0.55 8.53 8.19 2kq8A2 ASN 8 HA 0.07 0.00 0.27 -0.75 4.76 4.34 2kq8A2 ASN 8 HB2 -0.03 0.33 0.06 -0.04 2.88 3.20 2kq8A2 ASN 8 HB3 -0.01 -0.15 0.17 -0.04 2.79 2.76 2kq8A2 ASN 8 HD21 -0.11 0.01 -0.33 -0.04 7.03 6.56 2kq8A2 ASN 8 HD22 -0.07 0.26 0.03 -0.04 7.74 7.91 2kq8A2 ALA 9 H 0.01 0.09 0.08 -0.55 8.40 8.04 2kq8A2 ALA 9 HA 0.01 0.00 0.27 -0.75 4.34 3.86 2kq8A2 ALA 9 HB3 0.03 0.08 -0.00 -0.04 1.41 1.48 2kq8A2 SER 10 H -0.01 0.08 -0.30 -0.55 8.46 7.68 2kq8A2 SER 10 HA -0.10 0.19 0.53 -0.75 4.49 4.36 2kq8A2 SER 10 HB2 -0.20 0.24 -0.42 -0.04 3.95 3.53 2kq8A2 SER 10 HB3 -0.23 -0.04 -0.32 -0.04 3.93 3.30 2kq8A2 ALA 11 H -0.19 0.20 0.08 -0.55 8.40 7.94 2kq8A2 ALA 11 HA -0.08 0.09 0.49 -0.75 4.34 4.09 2kq8A2 ALA 11 HB3 -0.10 0.05 0.15 -0.04 1.41 1.47 2kq8A2 LEU 12 H -0.21 0.12 -0.22 -0.55 8.37 7.52 2kq8A2 LEU 12 HA -0.09 0.05 0.49 -0.75 4.35 4.04 2kq8A2 LEU 12 HB2 -0.28 0.04 -0.04 -0.04 1.64 1.33 2kq8A2 LEU 12 HB3 -0.22 -0.00 -0.29 -0.04 1.64 1.08 2kq8A2 LEU 12 HG -0.28 -0.02 -0.03 -0.04 1.64 1.26 2kq8A2 LEU 12 HD13 -0.80 0.01 -0.04 -0.04 0.93 0.05 2kq8A2 LEU 12 HD23 -0.44 0.01 -0.00 -0.04 0.89 0.42 2kq8A2 ASN 13 H -0.03 0.47 -0.32 -0.55 8.53 8.11 2kq8A2 ASN 13 HA 0.07 0.12 0.73 -0.75 4.76 4.93 2kq8A2 ASN 13 HB2 -0.01 0.28 -0.14 -0.04 2.88 2.97 2kq8A2 ASN 13 HB3 -0.01 -0.04 0.01 -0.04 2.79 2.70 2kq8A2 ASN 13 HD21 -0.00 -0.02 -0.28 -0.04 7.03 6.69 2kq8A2 ASN 13 HD22 -0.00 0.03 -0.06 -0.04 7.74 7.67 2kq8A2 VAL 14 H -0.02 0.13 0.02 -0.55 8.24 7.82 2kq8A2 VAL 14 HA 0.01 0.16 0.95 -0.75 4.13 4.51 2kq8A2 VAL 14 HB -0.03 0.20 0.29 -0.04 2.12 2.54 2kq8A2 VAL 14 HG13 0.02 0.01 -0.13 -0.04 0.97 0.84 2kq8A2 VAL 14 HG23 -0.00 -0.02 -0.20 -0.04 0.95 0.68 2kq8A2 ARG 15 H -0.07 0.72 0.30 -0.55 8.46 8.86 2kq8A2 ARG 15 HA -0.08 0.15 0.91 -0.75 4.34 4.56 2kq8A2 ARG 15 HB2 -0.22 0.10 0.07 -0.04 1.90 1.81 2kq8A2 ARG 15 HB3 -0.27 -0.12 -0.04 -0.04 1.80 1.33 2kq8A2 ARG 15 HG2 -0.60 -0.01 -0.06 -0.04 1.67 0.95 2kq8A2 ARG 15 HG3 -0.11 0.02 0.00 -0.04 1.67 1.55 2kq8A2 ARG 15 HD2 -0.06 -0.00 -0.20 -0.04 3.22 2.92 2kq8A2 ARG 15 HD3 0.23 -0.03 -0.10 -0.04 3.22 3.29 2kq8A2 SER 16 H -0.12 0.19 0.11 -0.55 8.46 8.09 2kq8A2 SER 16 HA -0.11 0.19 0.48 -0.75 4.49 4.30 2kq8A2 SER 16 HB2 -0.10 -0.21 -0.20 -0.04 3.95 3.40 2kq8A2 SER 16 HB3 -0.15 0.05 -0.06 -0.04 3.93 3.73 2kq8A2 GLY 17 H -0.09 0.00 0.03 -0.55 8.43 7.82 2kq8A2 GLY 17 HA2 -0.06 0.32 0.68 -0.51 4.01 4.45 2kq8A2 GLY 17 HA3 -0.11 -0.07 -0.02 -0.51 4.01 3.30 2kq8A2 GLU 18 H -0.10 -0.04 0.05 -0.55 8.60 7.96 2kq8A2 GLU 18 HA -0.11 0.12 0.58 -0.75 4.29 4.12 2kq8A2 GLU 18 HB2 -0.21 0.03 -0.32 -0.04 2.09 1.54 2kq8A2 GLU 18 HB3 -0.15 -0.03 0.08 -0.04 1.99 1.85 2kq8A2 GLU 18 HG2 -0.11 0.02 0.10 -0.04 2.34 2.31 2kq8A2 GLU 18 HG3 -0.14 -0.02 0.01 -0.04 2.34 2.15 2kq8A2 GLY 19 H -0.03 0.29 0.07 -0.55 8.43 8.21 2kq8A2 GLY 19 HA2 0.02 0.12 0.24 -0.51 4.01 3.89 2kq8A2 GLY 19 HA3 -0.24 0.12 0.87 -0.51 4.01 4.25 2kq8A2 THR 20 H -0.29 0.16 0.14 -0.55 8.28 7.75 2kq8A2 THR 20 HA 0.07 0.13 0.40 -0.75 4.39 4.23 2kq8A2 THR 20 HB -0.07 0.00 0.05 -0.04 4.32 4.26 2kq8A2 THR 20 HG23 0.09 0.02 0.05 -0.04 1.22 1.33 2kq8A2 ASN 21 H -0.16 0.11 -0.16 -0.55 8.53 7.78 2kq8A2 ASN 21 HA -0.26 0.20 0.84 -0.75 4.76 4.79 2kq8A2 ASN 21 HB2 -0.11 0.10 -0.08 -0.04 2.88 2.75 2kq8A2 ASN 21 HB3 -0.15 -0.03 0.14 -0.04 2.79 2.71 2kq8A2 ASN 21 HD21 -0.09 0.07 0.01 -0.04 7.03 6.98 2kq8A2 ASN 21 HD22 -0.12 0.04 0.01 -0.04 7.74 7.62 2kq8A2 TYR 22 H -0.69 0.22 0.05 -0.55 8.29 7.31 2kq8A2 TYR 22 HA -0.12 -0.02 0.59 -0.75 4.56 4.25 2kq8A2 TYR 22 HB2 -0.09 0.12 -0.15 -0.04 3.06 2.90 2kq8A2 TYR 22 HB3 -0.10 -0.09 -0.48 -0.04 2.98 2.27 2kq8A2 TYR 22 HD2 -0.07 0.06 -0.29 -0.04 7.15 6.82 2kq8A2 TYR 22 HE2 -0.03 0.05 -0.06 -0.04 6.85 6.77 2kq8A2 ARG 23 H -0.28 -0.04 0.04 -0.55 8.46 7.63 2kq8A2 ARG 23 HA -0.05 0.33 0.88 -0.75 4.34 4.75 2kq8A2 ARG 23 HB2 -0.28 -0.07 -0.05 -0.04 1.90 1.46 2kq8A2 ARG 23 HB3 -0.17 0.02 -0.03 -0.04 1.80 1.57 2kq8A2 ARG 23 HG2 -0.06 0.06 0.11 -0.04 1.67 1.74 2kq8A2 ARG 23 HG3 -0.03 0.01 0.00 -0.04 1.67 1.62 2kq8A2 ARG 23 HD2 -0.04 0.01 -0.00 -0.04 3.22 3.15 2kq8A2 ARG 23 HD3 -0.09 -0.03 -0.02 -0.04 3.22 3.04 2kq8A2 ILE 24 H -0.15 -0.09 -0.09 -0.55 8.25 7.37 2kq8A2 ILE 24 HA -0.11 0.13 0.15 -0.75 4.18 3.60 2kq8A2 ILE 24 HB -0.14 0.09 -0.07 -0.04 1.89 1.72 2kq8A2 ILE 24 HG12 -0.16 -0.12 -0.03 -0.04 1.49 1.14 2kq8A2 ILE 24 HG13 -0.19 -0.14 -0.01 -0.04 1.21 0.82 2kq8A2 ILE 24 HG23 -0.11 0.00 -0.01 -0.04 0.93 0.77 2kq8A2 ILE 24 HD13 -0.15 0.02 -0.03 -0.04 0.88 0.69 2kq8A2 ILE 25 H -0.18 -0.06 -0.18 -0.55 8.25 7.28 2kq8A2 ILE 25 HA -0.16 0.30 0.98 -0.75 4.18 4.55 2kq8A2 ILE 25 HB -0.39 -0.15 0.03 -0.04 1.89 1.35 2kq8A2 ILE 25 HG12 -1.38 -0.02 -0.07 -0.04 1.49 -0.03 2kq8A2 ILE 25 HG13 -0.33 0.14 -0.13 -0.04 1.21 0.84 2kq8A2 ILE 25 HG23 -0.23 0.02 -0.20 -0.04 0.93 0.49 2kq8A2 ILE 25 HD13 -0.44 -0.06 -0.20 -0.04 0.88 0.14 2kq8A2 GLY 26 H -0.14 0.05 0.01 -0.55 8.43 7.80 2kq8A2 GLY 26 HA2 -0.07 0.23 0.35 -0.51 4.01 4.01 2kq8A2 GLY 26 HA3 -0.07 0.19 0.86 -0.51 4.01 4.48 2kq8A2 ALA 27 H -0.05 0.24 0.14 -0.55 8.40 8.19 2kq8A2 ALA 27 HA -0.03 -0.06 0.91 -0.75 4.34 4.41 2kq8A2 ALA 27 HB3 -0.03 0.04 0.13 -0.04 1.41 1.50 2kq8A2 LEU 28 H -0.02 0.14 -0.11 -0.55 8.37 7.83 2kq8A2 LEU 28 HA -0.01 0.16 0.40 -0.75 4.35 4.15 2kq8A2 LEU 28 HB2 -0.01 0.15 -0.15 -0.04 1.64 1.58 2kq8A2 LEU 28 HB3 -0.01 -0.04 -0.00 -0.04 1.64 1.55 2kq8A2 LEU 28 HG 0.01 -0.11 -0.16 -0.04 1.64 1.34 2kq8A2 LEU 28 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.88 2kq8A2 LEU 28 HD23 0.00 0.01 -0.03 -0.04 0.89 0.82 2kq8A2 PRO 29 HA 0.02 0.05 0.50 -0.51 4.44 4.50 2kq8A2 PRO 29 HB2 0.01 0.08 0.14 -0.04 2.28 2.47 2kq8A2 PRO 29 HB3 0.01 0.03 0.04 -0.04 2.02 2.07 2kq8A2 PRO 29 HG2 -0.00 0.08 0.03 -0.04 2.03 2.10 2kq8A2 PRO 29 HG3 -0.00 -0.01 -0.03 -0.04 2.03 1.95 2kq8A2 PRO 29 HD2 -0.00 0.17 0.01 -0.04 3.68 3.81 2kq8A2 PRO 29 HD3 -0.01 0.09 -0.08 -0.04 3.65 3.61 2kq8A2 GLN 30 H 0.03 0.27 0.07 -0.55 8.47 8.29 2kq8A2 GLN 30 HA 0.02 0.23 0.78 -0.75 4.36 4.63 2kq8A2 GLN 30 HB2 0.01 0.01 -0.11 -0.04 2.15 2.02 2kq8A2 GLN 30 HB3 0.02 -0.02 0.07 -0.04 2.02 2.05 2kq8A2 GLN 30 HG2 0.01 -0.00 -0.17 -0.04 2.40 2.20 2kq8A2 GLN 30 HG3 0.01 0.02 0.00 -0.04 2.39 2.38 2kq8A2 GLN 30 HE21 0.01 -0.01 -0.07 -0.04 6.97 6.86 2kq8A2 GLN 30 HE22 0.01 0.00 -0.03 -0.04 7.69 7.63 2kq8A2 GLY 31 H 0.03 0.09 0.05 -0.55 8.43 8.05 2kq8A2 GLY 31 HA2 0.02 0.21 0.80 -0.51 4.01 4.53 2kq8A2 GLY 31 HA3 0.01 0.05 0.25 -0.51 4.01 3.81 2kq8A2 GLN 32 H 0.02 0.27 -0.03 -0.55 8.47 8.18 2kq8A2 GLN 32 HA 0.02 0.07 0.79 -0.75 4.36 4.48 2kq8A2 GLN 32 HB2 0.03 0.03 0.01 -0.04 2.15 2.18 2kq8A2 GLN 32 HB3 0.02 0.05 0.17 -0.04 2.02 2.22 2kq8A2 GLN 32 HG2 0.04 -0.01 0.03 -0.04 2.40 2.42 2kq8A2 GLN 32 HG3 0.02 0.08 0.02 -0.04 2.39 2.47 2kq8A2 GLN 32 HE21 0.01 0.03 -0.03 -0.04 6.97 6.93 2kq8A2 GLN 32 HE22 0.00 0.07 -0.14 -0.04 7.69 7.58 2kq8A2 LYS 33 H -0.03 0.27 0.04 -0.55 8.42 8.15 2kq8A2 LYS 33 HA -0.02 0.16 0.38 -0.75 4.32 4.08 2kq8A2 LYS 33 HB2 -0.02 0.07 -0.22 -0.04 1.87 1.66 2kq8A2 LYS 33 HB3 -0.04 0.01 0.02 -0.04 1.79 1.73 2kq8A2 LYS 33 HG2 -0.04 -0.01 0.13 -0.04 1.46 1.49 2kq8A2 LYS 33 HG3 -0.02 0.03 0.06 -0.04 1.46 1.49 2kq8A2 LYS 33 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.63 2kq8A2 LYS 33 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 2kq8A2 LYS 33 HE2 -0.02 0.01 0.00 -0.04 2.99 2.95 2kq8A2 LYS 33 HE3 -0.02 0.00 0.00 -0.04 2.99 2.93 2kq8A2 VAL 34 H -0.05 0.01 0.02 -0.55 8.24 7.67 2kq8A2 VAL 34 HA -0.14 0.30 1.04 -0.75 4.13 4.58 2kq8A2 VAL 34 HB -0.41 0.07 -0.03 -0.04 2.12 1.71 2kq8A2 VAL 34 HG13 -0.03 -0.01 0.05 -0.04 0.97 0.94 2kq8A2 VAL 34 HG23 -0.44 0.01 -0.07 -0.04 0.95 0.41 2kq8A2 GLN 35 H -0.01 0.04 0.05 -0.55 8.47 8.00 2kq8A2 GLN 35 HA 0.00 0.13 0.71 -0.75 4.36 4.45 2kq8A2 GLN 35 HB2 0.03 0.06 0.11 -0.04 2.15 2.30 2kq8A2 GLN 35 HB3 0.05 0.04 -0.00 -0.04 2.02 2.06 2kq8A2 GLN 35 HG2 0.05 -0.09 0.08 -0.04 2.40 2.40 2kq8A2 GLN 35 HG3 0.02 0.01 0.09 -0.04 2.39 2.47 2kq8A2 GLN 35 HE21 0.06 -0.03 -0.05 -0.04 6.97 6.92 2kq8A2 GLN 35 HE22 0.06 0.07 -0.03 -0.04 7.69 7.76 2kq8A2 VAL 36 H -0.02 0.49 0.08 -0.55 8.24 8.25 2kq8A2 VAL 36 HA -0.00 0.19 0.62 -0.75 4.13 4.18 2kq8A2 VAL 36 HB -0.02 -0.04 -0.26 -0.04 2.12 1.75 2kq8A2 VAL 36 HG13 -0.02 0.03 -0.18 -0.04 0.97 0.76 2kq8A2 VAL 36 HG23 -0.01 0.01 0.05 -0.04 0.95 0.96 2kq8A2 ILE 37 H 0.00 0.02 0.19 -0.55 8.25 7.91 2kq8A2 ILE 37 HA 0.00 0.12 0.51 -0.75 4.18 4.06 2kq8A2 ILE 37 HB 0.02 0.14 0.22 -0.04 1.89 2.23 2kq8A2 ILE 37 HG12 -0.01 0.01 0.05 -0.04 1.49 1.50 2kq8A2 ILE 37 HG13 -0.02 -0.07 0.12 -0.04 1.21 1.20 2kq8A2 ILE 37 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 2kq8A2 ILE 37 HD13 -0.03 0.02 0.11 -0.04 0.88 0.94 2kq8A2 SER 38 H 0.04 0.25 0.13 -0.55 8.46 8.33 2kq8A2 SER 38 HA 0.03 0.09 0.31 -0.75 4.49 4.17 2kq8A2 SER 38 HB2 0.04 0.01 -0.01 -0.04 3.95 3.95 2kq8A2 SER 38 HB3 0.03 0.27 0.16 -0.04 3.93 4.35 2kq8A2 GLU 39 H 0.04 0.25 0.12 -0.55 8.60 8.47 2kq8A2 GLU 39 HA 0.09 0.00 1.09 -0.75 4.29 4.71 2kq8A2 GLU 39 HB2 0.04 0.03 0.08 -0.04 2.09 2.20 2kq8A2 GLU 39 HB3 0.06 0.07 0.02 -0.04 1.99 2.10 2kq8A2 GLU 39 HG2 0.04 0.05 -0.05 -0.04 2.34 2.34 2kq8A2 GLU 39 HG3 0.05 -0.00 -0.18 -0.04 2.34 2.17 2kq8A2 ASN 40 H 0.11 0.34 0.23 -0.55 8.53 8.66 2kq8A2 ASN 40 HA 0.03 0.22 0.83 -0.75 4.76 5.08 2kq8A2 ASN 40 HB2 0.05 0.19 0.19 -0.04 2.88 3.27 2kq8A2 ASN 40 HB3 -0.01 -0.13 0.19 -0.04 2.79 2.79 2kq8A2 ASN 40 HD21 0.04 0.11 -0.20 -0.04 7.03 6.94 2kq8A2 ASN 40 HD22 0.06 0.03 -0.15 -0.04 7.74 7.64 2kq8A2 SER 41 H -0.02 0.15 0.15 -0.55 8.46 8.19 2kq8A2 SER 41 HA -0.00 0.13 0.36 -0.75 4.49 4.22 2kq8A2 SER 41 HB2 -0.02 0.00 0.14 -0.04 3.95 4.03 2kq8A2 SER 41 HB3 -0.06 -0.02 0.04 -0.04 3.93 3.85 2kq8A2 GLY 42 H -0.08 -0.07 -0.36 -0.55 8.43 7.37 2kq8A2 GLY 42 HA2 -0.15 0.24 0.85 -0.51 4.01 4.45 2kq8A2 GLY 42 HA3 -0.38 -0.04 0.30 -0.51 4.01 3.39 2kq8A2 TRP 43 H -0.06 0.05 0.09 -0.55 7.97 7.50 2kq8A2 TRP 43 HA 0.06 0.17 0.98 -0.75 4.62 5.08 2kq8A2 TRP 43 HB2 0.03 -0.03 -0.05 -0.04 3.23 3.15 2kq8A2 TRP 43 HB3 0.14 0.00 -0.02 -0.04 3.23 3.31 2kq8A2 TRP 43 HD1 0.04 0.07 -0.20 -0.04 7.22 7.09 2kq8A2 TRP 43 HE1 0.02 0.09 -0.05 -0.04 10.20 10.22 2kq8A2 TRP 43 HE3 -0.36 0.01 -0.06 -0.04 7.59 7.14 2kq8A2 TRP 43 HZ2 0.00 0.05 0.00 -0.04 7.44 7.44 2kq8A2 TRP 43 HZ3 -0.21 0.03 -0.02 -0.04 7.13 6.89 2kq8A2 TRP 43 HH2 -0.03 0.03 0.01 -0.04 7.19 7.16 2kq8A2 SER 44 H 0.30 0.87 0.41 -0.55 8.46 9.49 2kq8A2 SER 44 HA 0.17 -0.05 1.01 -0.75 4.49 4.86 2kq8A2 SER 44 HB2 0.12 0.02 0.12 -0.04 3.95 4.17 2kq8A2 SER 44 HB3 0.12 -0.02 0.17 -0.04 3.93 4.16 2kq8A2 LYS 45 H 0.16 0.42 0.38 -0.55 8.42 8.83 2kq8A2 LYS 45 HA 0.24 0.10 0.69 -0.75 4.32 4.60 2kq8A2 LYS 45 HB2 0.28 -0.04 0.07 -0.04 1.87 2.14 2kq8A2 LYS 45 HB3 0.13 0.06 0.21 -0.04 1.79 2.14 2kq8A2 LYS 45 HG2 0.06 -0.03 -0.21 -0.04 1.46 1.24 2kq8A2 LYS 45 HG3 0.18 0.03 0.02 -0.04 1.46 1.64 2kq8A2 LYS 45 HD2 0.11 -0.00 -0.07 -0.04 1.69 1.69 2kq8A2 LYS 45 HD3 0.13 0.01 -0.06 -0.04 1.68 1.72 2kq8A2 LYS 45 HE2 0.37 0.00 -0.03 -0.04 2.99 3.29 2kq8A2 LYS 45 HE3 0.24 -0.03 -0.03 -0.04 2.99 3.13 2kq8A2 ILE 46 H -0.15 0.60 0.45 -0.55 8.25 8.60 2kq8A2 ILE 46 HA -0.02 0.13 0.89 -0.75 4.18 4.44 2kq8A2 ILE 46 HB 0.05 -0.03 -0.09 -0.04 1.89 1.77 2kq8A2 ILE 46 HG12 -0.04 0.18 -0.19 -0.04 1.49 1.41 2kq8A2 ILE 46 HG13 0.05 -0.08 -0.30 -0.04 1.21 0.84 2kq8A2 ILE 46 HG23 0.06 0.01 -0.35 -0.04 0.93 0.61 2kq8A2 ILE 46 HD13 0.15 -0.01 -0.16 -0.04 0.88 0.82 2kq8A2 ASN 47 H -0.06 0.26 0.13 -0.55 8.53 8.32 2kq8A2 ASN 47 HA -0.05 0.18 0.88 -0.75 4.76 5.02 2kq8A2 ASN 47 HB2 -0.06 0.03 0.14 -0.04 2.88 2.96 2kq8A2 ASN 47 HB3 -0.04 -0.07 -0.10 -0.04 2.79 2.53 2kq8A2 ASN 47 HD21 -0.03 0.01 -0.04 -0.04 7.03 6.93 2kq8A2 ASN 47 HD22 -0.02 0.03 -0.08 -0.04 7.74 7.63 2kq8A2 TYR 48 H 0.08 0.64 0.07 -0.55 8.29 8.52 2kq8A2 TYR 48 HA -0.04 0.16 0.90 -0.75 4.56 4.83 2kq8A2 TYR 48 HB2 -0.07 -0.01 0.05 -0.04 3.06 2.99 2kq8A2 TYR 48 HB3 -0.05 0.06 0.11 -0.04 2.98 3.07 2kq8A2 TYR 48 HD2 -0.05 -0.00 -0.13 -0.04 7.15 6.93 2kq8A2 TYR 48 HE2 -0.03 0.01 -0.06 -0.04 6.85 6.73 2kq8A2 ASN 49 H -0.08 0.30 -0.03 -0.55 8.53 8.17 2kq8A2 ASN 49 HA -0.03 0.05 0.32 -0.75 4.76 4.34 2kq8A2 ASN 49 HB2 0.04 0.18 -0.06 -0.04 2.88 3.00 2kq8A2 ASN 49 HB3 0.00 0.02 0.16 -0.04 2.79 2.93 2kq8A2 ASN 49 HD21 0.06 0.05 -0.07 -0.04 7.03 7.03 2kq8A2 ASN 49 HD22 0.03 0.01 -0.04 -0.04 7.74 7.70 2kq8A2 GLY 50 H -0.02 0.07 -0.19 -0.55 8.43 7.74 2kq8A2 GLY 50 HA2 -0.01 0.00 0.26 -0.51 4.01 3.74 2kq8A2 GLY 50 HA3 -0.01 0.20 0.45 -0.51 4.01 4.14 2kq8A2 GLN 51 H 0.01 0.30 -0.75 -0.55 8.47 7.49 2kq8A2 GLN 51 HA -0.01 0.19 1.02 -0.75 4.36 4.80 2kq8A2 GLN 51 HB2 -0.03 0.03 -0.05 -0.04 2.15 2.06 2kq8A2 GLN 51 HB3 -0.01 0.04 -0.00 -0.04 2.02 2.00 2kq8A2 GLN 51 HG2 0.03 0.08 0.05 -0.04 2.40 2.51 2kq8A2 GLN 51 HG3 -0.01 -0.06 -0.03 -0.04 2.39 2.25 2kq8A2 GLN 51 HE21 0.04 0.35 0.17 -0.04 6.97 7.49 2kq8A2 GLN 51 HE22 0.01 -0.05 0.08 -0.04 7.69 7.70 2kq8A2 THR 52 H -0.03 0.18 0.12 -0.55 8.28 8.00 2kq8A2 THR 52 HA -0.11 0.07 0.65 -0.75 4.39 4.25 2kq8A2 THR 52 HB -0.06 -0.02 0.11 -0.04 4.32 4.31 2kq8A2 THR 52 HG23 -0.29 0.01 -0.02 -0.04 1.22 0.88 2kq8A2 GLY 53 H -0.25 0.78 0.45 -0.55 8.43 8.86 2kq8A2 GLY 53 HA2 -0.20 0.16 0.91 -0.51 4.01 4.36 2kq8A2 GLY 53 HA3 -0.14 -0.03 0.28 -0.51 4.01 3.61 2kq8A2 TYR 54 H -0.13 0.20 0.23 -0.55 8.29 8.04 2kq8A2 TYR 54 HA 0.02 0.38 0.92 -0.75 4.56 5.13 2kq8A2 TYR 54 HB2 -0.37 -0.06 0.06 -0.04 3.06 2.65 2kq8A2 TYR 54 HB3 0.24 -0.02 -0.01 -0.04 2.98 3.15 2kq8A2 TYR 54 HD2 0.14 -0.00 -0.13 -0.04 7.15 7.11 2kq8A2 TYR 54 HE2 0.11 0.01 -0.07 -0.04 6.85 6.86 2kq8A2 ILE 55 H 0.11 0.47 0.32 -0.55 8.25 8.60 2kq8A2 ILE 55 HA -0.27 0.14 0.92 -0.75 4.18 4.22 2kq8A2 ILE 55 HB -0.02 0.17 0.08 -0.04 1.89 2.08 2kq8A2 ILE 55 HG12 0.02 0.05 0.00 -0.04 1.49 1.52 2kq8A2 ILE 55 HG13 0.05 -0.01 0.08 -0.04 1.21 1.29 2kq8A2 ILE 55 HG23 -0.10 0.00 0.01 -0.04 0.93 0.80 2kq8A2 ILE 55 HD13 0.08 0.01 -0.15 -0.04 0.88 0.78 2kq8A2 GLY 56 H -0.06 0.18 0.22 -0.55 8.43 8.22 2kq8A2 GLY 56 HA2 0.43 0.13 0.70 -0.51 4.01 4.77 2kq8A2 GLY 56 HA3 0.22 0.08 0.43 -0.51 4.01 4.23 2kq8A2 THR 57 H 0.21 0.31 0.28 -0.55 8.28 8.53 2kq8A2 THR 57 HA 0.10 0.09 0.23 -0.75 4.39 4.05 2kq8A2 THR 57 HB 0.07 0.04 -0.07 -0.04 4.32 4.32 2kq8A2 THR 57 HG23 0.09 -0.02 -0.02 -0.04 1.22 1.24 2kq8A2 ARG 58 H 0.16 -0.00 -0.47 -0.55 8.46 7.60 2kq8A2 ARG 58 HA 0.06 0.08 0.40 -0.75 4.34 4.13 2kq8A2 ARG 58 HB2 0.24 -0.04 0.01 -0.04 1.90 2.06 2kq8A2 ARG 58 HB3 0.16 0.02 -0.01 -0.04 1.80 1.93 2kq8A2 ARG 58 HG2 0.08 0.02 0.01 -0.04 1.67 1.75 2kq8A2 ARG 58 HG3 0.12 -0.03 0.02 -0.04 1.67 1.73 2kq8A2 ARG 58 HD2 0.14 0.00 0.01 -0.04 3.22 3.33 2kq8A2 ARG 58 HD3 0.14 0.01 -0.02 -0.04 3.22 3.30 2kq8A2 TYR 59 H 0.25 0.34 -0.28 -0.55 8.29 8.05 2kq8A2 TYR 59 HA 0.01 0.14 0.95 -0.75 4.56 4.90 2kq8A2 TYR 59 HB2 0.02 -0.06 0.08 -0.04 3.06 3.05 2kq8A2 TYR 59 HB3 -0.01 0.05 -0.15 -0.04 2.98 2.83 2kq8A2 TYR 59 HD2 0.01 0.10 -0.08 -0.04 7.15 7.14 2kq8A2 TYR 59 HE2 0.05 0.02 0.04 -0.04 6.85 6.91 2kq8A2 LEU 60 H -0.02 0.27 0.10 -0.55 8.37 8.17 2kq8A2 LEU 60 HA 0.05 0.16 0.56 -0.75 4.35 4.36 2kq8A2 LEU 60 HB2 0.02 0.03 -0.19 -0.04 1.64 1.46 2kq8A2 LEU 60 HB3 0.03 -0.02 -0.16 -0.04 1.64 1.45 2kq8A2 LEU 60 HG 0.07 0.22 -0.42 -0.04 1.64 1.47 2kq8A2 LEU 60 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.84 2kq8A2 LEU 60 HD23 0.05 -0.02 0.08 -0.04 0.89 0.96 2kq8A2 SER 61 H 0.02 0.22 0.20 -0.55 8.46 8.35 2kq8A2 SER 61 HA -0.01 0.15 0.94 -0.75 4.49 4.82 2kq8A2 SER 61 HB2 0.01 -0.07 0.15 -0.04 3.95 4.00 2kq8A2 SER 61 HB3 -0.00 0.06 0.06 -0.04 3.93 4.00 2kq8A2 LYS 62 H -0.00 0.18 0.07 -0.55 8.42 8.12 2kq8A2 LYS 62 HA 0.01 0.20 0.65 -0.75 4.32 4.43 2kq8A2 LYS 62 HB2 -0.00 0.11 -0.00 -0.04 1.87 1.93 2kq8A2 LYS 62 HB3 0.01 -0.08 -0.01 -0.04 1.79 1.67 2kq8A2 LYS 62 HG2 -0.01 -0.17 0.08 -0.04 1.46 1.32 2kq8A2 LYS 62 HG3 -0.00 0.08 -0.01 -0.04 1.46 1.49 2kq8A2 LYS 62 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.64 2kq8A2 LYS 62 HD3 -0.01 0.07 -0.02 -0.04 1.68 1.68 2kq8A2 LYS 62 HE2 0.00 0.00 0.00 -0.04 2.99 2.95 2kq8A2 LYS 62 HE3 -0.03 -0.06 -0.02 -0.04 2.99 2.84 2kq8A2 LEU 63 H 0.02 0.18 0.11 -0.55 8.37 8.13 2kq8A2 LEU 63 HA 0.07 0.21 0.42 -0.75 4.35 4.29 2kq8A2 LEU 63 HB2 0.04 0.02 0.08 -0.04 1.64 1.75 2kq8A2 LEU 63 HB3 0.06 0.00 0.08 -0.04 1.64 1.74 2kq8A2 LEU 63 HG 0.13 -0.04 0.16 -0.04 1.64 1.85 2kq8A2 LEU 63 HD13 0.06 0.02 0.02 -0.04 0.93 0.99 2kq8A2 LEU 63 HD23 0.05 0.01 0.03 -0.04 0.89 0.95 2kq8A2 GLU 64 H 0.05 0.09 -0.81 -0.55 8.60 7.39 2kq8A2 GLU 64 HA 0.22 0.09 0.55 -0.75 4.29 4.40 2kq8A2 GLU 64 HB2 0.03 -0.00 0.04 -0.04 2.09 2.12 2kq8A2 GLU 64 HB3 0.03 0.07 0.15 -0.04 1.99 2.20 2kq8A2 GLU 64 HG2 0.05 0.07 0.07 -0.04 2.34 2.48 2kq8A2 GLU 64 HG3 0.01 -0.04 0.08 -0.04 2.34 2.35 2kq8A2 HIS 65 H 0.17 0.57 -0.32 -0.55 8.41 8.29 2kq8A2 HIS 65 HA -0.11 0.14 0.67 -0.75 4.63 4.57 2kq8A2 HIS 65 HB2 -0.01 0.04 -0.08 -0.04 3.26 3.17 2kq8A2 HIS 65 HB3 0.02 0.03 0.14 -0.04 3.20 3.35 2kq8A2 HIS 65 HD2 -0.08 0.01 0.04 -0.04 6.97 6.89 2kq8A2 HIS 65 HE1 -0.03 -0.00 -0.00 -0.04 7.75 7.67 2kq8A2 HIS 66 H -0.18 -0.15 -0.07 -0.55 8.41 7.46 2kq8A2 HIS 66 HA -0.18 0.12 0.46 -0.75 4.63 4.28 2kq8A2 HIS 66 HB2 -0.14 -0.03 -0.47 -0.04 3.26 2.57 2kq8A2 HIS 66 HB3 -0.24 -0.01 -0.26 -0.04 3.20 2.64 2kq8A2 HIS 66 HD2 -0.07 0.07 0.06 -0.04 6.97 6.99 2kq8A2 HIS 66 HE1 -0.04 -0.02 0.03 -0.04 7.75 7.67 2kq8A2 HIS 67 H -0.14 -0.23 0.01 -0.55 8.41 7.51 2kq8A2 HIS 67 HA 0.04 -0.01 0.35 -0.75 4.63 4.26 2kq8A2 HIS 67 HB2 -0.07 0.23 0.13 -0.04 3.26 3.52 2kq8A2 HIS 67 HB3 -0.12 0.02 0.07 -0.04 3.20 3.14 2kq8A2 HIS 67 HD2 0.01 0.01 0.02 -0.04 6.97 6.96 2kq8A2 HIS 67 HE1 -0.00 0.02 -0.05 -0.04 7.75 7.68 2kq8A2 HIS 68 H 0.27 0.01 0.01 -0.55 8.41 8.16 2kq8A2 HIS 68 HA 0.08 0.07 0.40 -0.75 4.63 4.43 2kq8A2 HIS 68 HB2 0.04 -0.05 0.07 -0.04 3.26 3.28 2kq8A2 HIS 68 HB3 0.04 0.09 -0.12 -0.04 3.20 3.17 2kq8A2 HIS 68 HD2 -0.01 0.04 -0.03 -0.04 6.97 6.92 2kq8A2 HIS 68 HE1 0.00 0.20 -0.09 -0.04 7.75 7.82 2kq8A2 HIS 69 H 0.23 0.14 0.17 -0.55 8.41 8.40 2kq8A2 HIS 69 HA 0.10 0.04 0.57 -0.75 4.63 4.58 2kq8A2 HIS 69 HB2 0.06 -0.02 0.19 -0.04 3.26 3.45 2kq8A2 HIS 69 HB3 0.06 0.01 0.01 -0.04 3.20 3.24 2kq8A2 HIS 69 HD2 0.04 0.01 0.10 -0.04 6.97 7.07 2kq8A2 HIS 69 HE1 0.01 -0.03 0.01 -0.04 7.75 7.70 2kq8A2 HIS 70 H 0.14 0.14 0.10 -0.55 8.41 8.24 2kq8A2 HIS 70 HA 0.07 0.12 0.32 -0.75 4.63 4.39 2kq8A2 HIS 70 HB2 0.08 0.12 -0.36 -0.04 3.26 3.06 2kq8A2 HIS 70 HB3 0.05 0.02 -0.13 -0.04 3.20 3.10 2kq8A2 HIS 70 HD2 0.04 0.03 0.04 -0.04 6.97 7.03 2kq8A2 HIS 70 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70