============================================================================= 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 -5.402 -5.730 -16.193 -99.200 -91.000 TYR 6 0.840 -2.295 1.033 -20.325 -99.200 -91.000 TYR 22 0.840 6.378 -5.258 -11.674 -99.200 -91.000 TRP 43 1.040 5.748 4.229 -2.528 -99.200 -91.000 TRP6 43 1.020 7.476 2.630 -2.367 -99.200 -91.000 TYR 48 0.840 -3.896 -8.134 -1.176 -99.200 -91.000 TYR 54 0.840 5.585 0.239 2.433 -99.200 -91.000 TYR 59 0.840 -1.988 8.169 -11.726 -99.200 -91.000 HIS 65 0.900 -14.927 0.557 -13.340 -99.200 -91.000 HIS 66 0.900 -18.709 6.811 -9.057 -99.200 -91.000 HIS 67 0.900 -25.269 6.657 -10.318 -99.200 -91.000 HIS 68 0.900 -22.312 1.318 -18.609 -99.200 -91.000 HIS 69 0.900 -27.234 6.771 -19.465 -99.200 -91.000 HIS 70 0.900 -31.260 3.201 -13.179 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kq8A10 MET 1 HA -0.06 -0.09 0.16 -0.75 4.52 3.78 2kq8A10 MET 1 HB2 -0.22 -0.03 0.05 -0.04 2.15 1.91 2kq8A10 MET 1 HB3 -0.10 -0.03 0.06 -0.04 2.03 1.92 2kq8A10 MET 1 HG2 -0.11 0.02 -0.01 -0.04 2.63 2.48 2kq8A10 MET 1 HG3 -0.05 -0.01 0.01 -0.04 2.56 2.46 2kq8A10 MET 1 HE3 0.10 0.08 0.00 -0.04 2.10 2.24 2kq8A10 ILE 2 H -0.12 0.08 0.07 -0.55 8.25 7.73 2kq8A10 ILE 2 HA -0.21 0.25 0.77 -0.75 4.18 4.23 2kq8A10 ILE 2 HB -0.23 -0.20 0.06 -0.04 1.89 1.48 2kq8A10 ILE 2 HG12 -0.03 0.01 -0.28 -0.04 1.49 1.15 2kq8A10 ILE 2 HG13 0.02 -0.02 -0.04 -0.04 1.21 1.13 2kq8A10 ILE 2 HG23 0.00 0.03 -0.16 -0.04 0.93 0.76 2kq8A10 ILE 2 HD13 -0.03 0.01 0.02 -0.04 0.88 0.83 2kq8A10 GLY 3 H -0.18 0.08 -0.07 -0.55 8.43 7.71 2kq8A10 GLY 3 HA2 0.09 0.04 0.32 -0.51 4.01 3.94 2kq8A10 GLY 3 HA3 0.13 0.10 0.40 -0.51 4.01 4.13 2kq8A10 ASP 4 H 0.01 0.09 0.05 -0.55 8.40 8.01 2kq8A10 ASP 4 HA 0.10 -0.02 0.38 -0.75 4.63 4.34 2kq8A10 ASP 4 HB2 0.13 0.27 0.16 -0.04 2.71 3.23 2kq8A10 ASP 4 HB3 0.42 -0.00 -0.03 -0.04 2.70 3.05 2kq8A10 TYR 5 H 0.01 0.12 0.04 -0.55 8.29 7.92 2kq8A10 TYR 5 HA -0.10 0.15 0.50 -0.75 4.56 4.36 2kq8A10 TYR 5 HB2 -0.24 -0.04 0.19 -0.04 3.06 2.93 2kq8A10 TYR 5 HB3 -0.23 0.06 0.18 -0.04 2.98 2.95 2kq8A10 TYR 5 HD2 -0.07 0.00 0.00 -0.04 7.15 7.04 2kq8A10 TYR 5 HE2 -0.03 0.02 -0.05 -0.04 6.85 6.74 2kq8A10 TYR 6 H 0.04 0.68 0.17 -0.55 8.29 8.63 2kq8A10 TYR 6 HA -0.01 0.16 0.56 -0.75 4.56 4.52 2kq8A10 TYR 6 HB2 -0.02 0.03 -0.20 -0.04 3.06 2.84 2kq8A10 TYR 6 HB3 -0.05 -0.06 0.06 -0.04 2.98 2.90 2kq8A10 TYR 6 HD2 -0.00 -0.01 -0.15 -0.04 7.15 6.94 2kq8A10 TYR 6 HE2 0.01 -0.03 -0.05 -0.04 6.85 6.74 2kq8A10 ILE 7 H 0.05 0.13 0.07 -0.55 8.25 7.96 2kq8A10 ILE 7 HA -0.04 0.17 0.70 -0.75 4.18 4.25 2kq8A10 ILE 7 HB -0.31 -0.03 0.23 -0.04 1.89 1.74 2kq8A10 ILE 7 HG12 -0.06 -0.04 0.10 -0.04 1.49 1.45 2kq8A10 ILE 7 HG13 -0.11 -0.03 0.10 -0.04 1.21 1.13 2kq8A10 ILE 7 HG23 -0.39 0.00 -0.01 -0.04 0.93 0.49 2kq8A10 ILE 7 HD13 -0.05 0.05 0.04 -0.04 0.88 0.88 2kq8A10 ASN 8 H 0.05 0.35 0.09 -0.55 8.53 8.47 2kq8A10 ASN 8 HA 0.21 0.13 0.82 -0.75 4.76 5.17 2kq8A10 ASN 8 HB2 0.10 -0.03 -0.30 -0.04 2.88 2.61 2kq8A10 ASN 8 HB3 0.08 0.12 0.00 -0.04 2.79 2.96 2kq8A10 ASN 8 HD21 0.07 0.45 0.08 -0.04 7.03 7.59 2kq8A10 ASN 8 HD22 0.04 -0.06 -0.09 -0.04 7.74 7.60 2kq8A10 ALA 9 H 0.21 0.18 0.09 -0.55 8.40 8.34 2kq8A10 ALA 9 HA 0.09 0.16 0.51 -0.75 4.34 4.35 2kq8A10 ALA 9 HB3 0.01 0.00 0.19 -0.04 1.41 1.57 2kq8A10 SER 10 H 0.06 0.07 0.26 -0.55 8.46 8.30 2kq8A10 SER 10 HA -0.00 0.04 0.55 -0.75 4.49 4.32 2kq8A10 SER 10 HB2 0.02 0.10 -0.36 -0.04 3.95 3.66 2kq8A10 SER 10 HB3 0.06 -0.03 -0.07 -0.04 3.93 3.85 2kq8A10 ALA 11 H 0.04 0.07 0.21 -0.55 8.40 8.18 2kq8A10 ALA 11 HA 0.04 0.05 0.31 -0.75 4.34 3.99 2kq8A10 ALA 11 HB3 0.02 0.11 -0.09 -0.04 1.41 1.41 2kq8A10 LEU 12 H -0.01 0.10 0.20 -0.55 8.37 8.11 2kq8A10 LEU 12 HA -0.04 0.18 0.23 -0.75 4.35 3.96 2kq8A10 LEU 12 HB2 -0.02 0.10 0.27 -0.04 1.64 1.95 2kq8A10 LEU 12 HB3 -0.04 0.02 0.22 -0.04 1.64 1.80 2kq8A10 LEU 12 HG -0.29 -0.02 0.04 -0.04 1.64 1.33 2kq8A10 LEU 12 HD13 -0.39 -0.02 -0.11 -0.04 0.93 0.37 2kq8A10 LEU 12 HD23 -0.11 -0.08 -0.06 -0.04 0.89 0.60 2kq8A10 ASN 13 H 0.02 0.05 -0.93 -0.55 8.53 7.12 2kq8A10 ASN 13 HA 0.02 0.19 0.69 -0.75 4.76 4.91 2kq8A10 ASN 13 HB2 0.06 -0.10 -0.34 -0.04 2.88 2.45 2kq8A10 ASN 13 HB3 0.08 0.32 -0.06 -0.04 2.79 3.08 2kq8A10 ASN 13 HD21 0.12 0.25 -0.49 -0.04 7.03 6.87 2kq8A10 ASN 13 HD22 0.30 -0.13 -0.79 -0.04 7.74 7.09 2kq8A10 VAL 14 H -0.01 0.38 -0.16 -0.55 8.24 7.90 2kq8A10 VAL 14 HA -0.05 0.12 0.69 -0.75 4.13 4.13 2kq8A10 VAL 14 HB -0.06 -0.14 -0.16 -0.04 2.12 1.72 2kq8A10 VAL 14 HG13 -0.10 0.07 -0.04 -0.04 0.97 0.86 2kq8A10 VAL 14 HG23 -0.00 0.05 -0.24 -0.04 0.95 0.73 2kq8A10 ARG 15 H -0.04 0.18 -0.91 -0.55 8.46 7.14 2kq8A10 ARG 15 HA -0.04 0.19 0.03 -0.75 4.34 3.77 2kq8A10 ARG 15 HB2 -0.01 0.29 0.12 -0.04 1.90 2.26 2kq8A10 ARG 15 HB3 -0.02 -0.06 -0.03 -0.04 1.80 1.65 2kq8A10 ARG 15 HG2 0.02 -0.05 0.04 -0.04 1.67 1.64 2kq8A10 ARG 15 HG3 0.09 -0.10 0.15 -0.04 1.67 1.76 2kq8A10 ARG 15 HD2 0.04 0.42 0.30 -0.04 3.22 3.94 2kq8A10 ARG 15 HD3 0.04 -0.03 0.12 -0.04 3.22 3.31 2kq8A10 SER 16 H -0.10 0.03 -0.81 -0.55 8.46 7.03 2kq8A10 SER 16 HA -0.15 0.17 0.29 -0.75 4.49 4.04 2kq8A10 SER 16 HB2 -0.15 -0.08 -0.24 -0.04 3.95 3.44 2kq8A10 SER 16 HB3 -0.11 0.13 -0.06 -0.04 3.93 3.85 2kq8A10 GLY 17 H -0.13 0.03 -0.37 -0.55 8.43 7.42 2kq8A10 GLY 17 HA2 -0.42 -0.12 0.24 -0.51 4.01 3.21 2kq8A10 GLY 17 HA3 -0.30 0.20 0.82 -0.51 4.01 4.22 2kq8A10 GLU 18 H -0.01 0.05 -0.07 -0.55 8.60 8.02 2kq8A10 GLU 18 HA -0.01 0.20 0.68 -0.75 4.29 4.40 2kq8A10 GLU 18 HB2 0.03 0.11 -0.29 -0.04 2.09 1.90 2kq8A10 GLU 18 HB3 0.07 -0.24 0.09 -0.04 1.99 1.86 2kq8A10 GLU 18 HG2 -0.03 0.06 0.06 -0.04 2.34 2.39 2kq8A10 GLU 18 HG3 0.02 0.01 0.00 -0.04 2.34 2.33 2kq8A10 GLY 19 H 0.09 -0.05 0.18 -0.55 8.43 8.11 2kq8A10 GLY 19 HA2 0.21 0.28 0.76 -0.51 4.01 4.75 2kq8A10 GLY 19 HA3 0.09 0.08 0.29 -0.51 4.01 3.97 2kq8A10 THR 20 H 0.14 -0.07 0.18 -0.55 8.28 7.97 2kq8A10 THR 20 HA 0.12 0.12 0.50 -0.75 4.39 4.37 2kq8A10 THR 20 HB 0.25 0.01 0.15 -0.04 4.32 4.69 2kq8A10 THR 20 HG23 0.27 -0.01 0.07 -0.04 1.22 1.51 2kq8A10 ASN 21 H 0.05 -0.14 -0.46 -0.55 8.53 7.43 2kq8A10 ASN 21 HA -0.12 0.06 0.42 -0.75 4.76 4.36 2kq8A10 ASN 21 HB2 -0.05 0.18 0.01 -0.04 2.88 2.99 2kq8A10 ASN 21 HB3 -0.19 0.04 0.03 -0.04 2.79 2.63 2kq8A10 ASN 21 HD21 -0.10 0.02 0.09 -0.04 7.03 7.01 2kq8A10 ASN 21 HD22 -0.06 -0.05 0.07 -0.04 7.74 7.66 2kq8A10 TYR 22 H -0.45 0.15 0.04 -0.55 8.29 7.48 2kq8A10 TYR 22 HA -0.09 0.55 0.63 -0.75 4.56 4.90 2kq8A10 TYR 22 HB2 -0.04 0.06 0.13 -0.04 3.06 3.17 2kq8A10 TYR 22 HB3 -0.05 -0.02 -0.23 -0.04 2.98 2.64 2kq8A10 TYR 22 HD2 -0.03 -0.07 -0.24 -0.04 7.15 6.78 2kq8A10 TYR 22 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.79 2kq8A10 ARG 23 H -0.26 -0.04 0.08 -0.55 8.46 7.69 2kq8A10 ARG 23 HA -0.13 0.18 0.34 -0.75 4.34 3.98 2kq8A10 ARG 23 HB2 -0.14 0.05 0.05 -0.04 1.90 1.83 2kq8A10 ARG 23 HB3 -0.36 -0.03 0.06 -0.04 1.80 1.43 2kq8A10 ARG 23 HG2 -0.18 -0.14 0.13 -0.04 1.67 1.43 2kq8A10 ARG 23 HG3 -0.10 0.07 -0.12 -0.04 1.67 1.48 2kq8A10 ARG 23 HD2 -0.10 0.02 -0.00 -0.04 3.22 3.10 2kq8A10 ARG 23 HD3 -0.18 -0.01 0.04 -0.04 3.22 3.03 2kq8A10 ILE 24 H -0.10 -0.01 -0.17 -0.55 8.25 7.42 2kq8A10 ILE 24 HA -0.05 0.06 0.25 -0.75 4.18 3.69 2kq8A10 ILE 24 HB -0.11 -0.03 0.02 -0.04 1.89 1.73 2kq8A10 ILE 24 HG12 -0.08 -0.11 0.06 -0.04 1.49 1.32 2kq8A10 ILE 24 HG13 -0.04 0.08 0.05 -0.04 1.21 1.26 2kq8A10 ILE 24 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.70 2kq8A10 ILE 24 HD13 -0.03 0.00 -0.03 -0.04 0.88 0.78 2kq8A10 ILE 25 H -0.13 0.09 -0.26 -0.55 8.25 7.40 2kq8A10 ILE 25 HA -0.18 0.21 0.73 -0.75 4.18 4.19 2kq8A10 ILE 25 HB -0.33 0.40 -0.02 -0.04 1.89 1.90 2kq8A10 ILE 25 HG12 -1.75 -0.02 -0.14 -0.04 1.49 -0.47 2kq8A10 ILE 25 HG13 -0.50 0.08 -0.71 -0.04 1.21 0.04 2kq8A10 ILE 25 HG23 -0.60 -0.16 0.02 -0.04 0.93 0.15 2kq8A10 ILE 25 HD13 -0.25 -0.03 -0.18 -0.04 0.88 0.38 2kq8A10 GLY 26 H -0.13 0.02 -0.06 -0.55 8.43 7.71 2kq8A10 GLY 26 HA2 -0.00 0.19 0.71 -0.51 4.01 4.40 2kq8A10 GLY 26 HA3 0.02 0.03 0.16 -0.51 4.01 3.71 2kq8A10 ALA 27 H -0.01 0.16 -0.05 -0.55 8.40 7.95 2kq8A10 ALA 27 HA -0.02 0.14 0.68 -0.75 4.34 4.39 2kq8A10 ALA 27 HB3 -0.03 0.01 -0.20 -0.04 1.41 1.15 2kq8A10 LEU 28 H -0.01 0.09 -0.09 -0.55 8.37 7.80 2kq8A10 LEU 28 HA 0.04 0.21 0.47 -0.75 4.35 4.32 2kq8A10 LEU 28 HB2 0.07 0.05 -0.27 -0.04 1.64 1.45 2kq8A10 LEU 28 HB3 0.15 -0.09 0.13 -0.04 1.64 1.78 2kq8A10 LEU 28 HG 0.14 -0.06 0.02 -0.04 1.64 1.70 2kq8A10 LEU 28 HD13 0.11 -0.01 -0.11 -0.04 0.93 0.88 2kq8A10 LEU 28 HD23 0.05 0.03 0.10 -0.04 0.89 1.02 2kq8A10 PRO 29 HA 0.03 0.00 0.51 -0.51 4.44 4.48 2kq8A10 PRO 29 HB2 0.03 0.23 0.19 -0.04 2.28 2.69 2kq8A10 PRO 29 HB3 0.03 0.07 0.00 -0.04 2.02 2.08 2kq8A10 PRO 29 HG2 0.04 0.13 -0.18 -0.04 2.03 1.97 2kq8A10 PRO 29 HG3 0.03 -0.11 -0.08 -0.04 2.03 1.83 2kq8A10 PRO 29 HD2 0.04 0.21 0.04 -0.04 3.68 3.93 2kq8A10 PRO 29 HD3 0.03 0.10 0.00 -0.04 3.65 3.74 2kq8A10 GLN 30 H 0.07 0.32 0.07 -0.55 8.47 8.39 2kq8A10 GLN 30 HA 0.05 0.25 0.32 -0.75 4.36 4.23 2kq8A10 GLN 30 HB2 0.03 -0.11 -0.18 -0.04 2.15 1.85 2kq8A10 GLN 30 HB3 0.02 0.19 -0.06 -0.04 2.02 2.13 2kq8A10 GLN 30 HG2 0.02 -0.41 0.17 -0.04 2.40 2.14 2kq8A10 GLN 30 HG3 0.02 0.45 0.10 -0.04 2.39 2.92 2kq8A10 GLN 30 HE21 0.01 -0.04 0.01 -0.04 6.97 6.91 2kq8A10 GLN 30 HE22 0.02 0.09 -0.03 -0.04 7.69 7.72 2kq8A10 GLY 31 H 0.02 0.13 0.09 -0.55 8.43 8.12 2kq8A10 GLY 31 HA2 0.01 -0.01 0.38 -0.51 4.01 3.88 2kq8A10 GLY 31 HA3 0.02 0.16 0.61 -0.51 4.01 4.29 2kq8A10 GLN 32 H 0.02 0.40 0.11 -0.55 8.47 8.45 2kq8A10 GLN 32 HA -0.00 0.04 0.40 -0.75 4.36 4.04 2kq8A10 GLN 32 HB2 0.01 0.02 0.12 -0.04 2.15 2.26 2kq8A10 GLN 32 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 2kq8A10 GLN 32 HG2 -0.01 -0.02 -0.20 -0.04 2.40 2.13 2kq8A10 GLN 32 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.37 2kq8A10 GLN 32 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.92 2kq8A10 GLN 32 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 2kq8A10 LYS 33 H 0.00 0.25 -0.16 -0.55 8.42 7.96 2kq8A10 LYS 33 HA -0.03 0.15 0.63 -0.75 4.32 4.32 2kq8A10 LYS 33 HB2 -0.05 0.08 -0.30 -0.04 1.87 1.56 2kq8A10 LYS 33 HB3 -0.08 -0.00 -0.09 -0.04 1.79 1.57 2kq8A10 LYS 33 HG2 -0.11 0.02 -0.00 -0.04 1.46 1.32 2kq8A10 LYS 33 HG3 -0.11 -0.12 0.09 -0.04 1.46 1.28 2kq8A10 LYS 33 HD2 -0.05 -0.03 0.14 -0.04 1.69 1.71 2kq8A10 LYS 33 HD3 -0.04 0.10 0.06 -0.04 1.68 1.76 2kq8A10 LYS 33 HE2 -0.04 0.02 0.04 -0.04 2.99 2.97 2kq8A10 LYS 33 HE3 -0.06 0.03 0.02 -0.04 2.99 2.94 2kq8A10 VAL 34 H -0.05 0.08 0.09 -0.55 8.24 7.80 2kq8A10 VAL 34 HA -0.04 -0.01 0.49 -0.75 4.13 3.82 2kq8A10 VAL 34 HB 0.05 0.30 0.13 -0.04 2.12 2.56 2kq8A10 VAL 34 HG13 0.14 0.10 -0.09 -0.04 0.97 1.07 2kq8A10 VAL 34 HG23 -0.29 -0.06 -0.05 -0.04 0.95 0.51 2kq8A10 GLN 35 H 0.00 0.24 0.27 -0.55 8.47 8.44 2kq8A10 GLN 35 HA 0.01 0.18 0.87 -0.75 4.36 4.68 2kq8A10 GLN 35 HB2 -0.00 0.03 -0.14 -0.04 2.15 1.99 2kq8A10 GLN 35 HB3 -0.00 -0.05 0.03 -0.04 2.02 1.96 2kq8A10 GLN 35 HG2 0.00 0.24 -0.10 -0.04 2.40 2.51 2kq8A10 GLN 35 HG3 0.00 -0.02 0.10 -0.04 2.39 2.43 2kq8A10 GLN 35 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 2kq8A10 GLN 35 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 2kq8A10 VAL 36 H 0.01 0.17 0.14 -0.55 8.24 8.02 2kq8A10 VAL 36 HA 0.01 0.08 0.87 -0.75 4.13 4.34 2kq8A10 VAL 36 HB 0.02 0.00 -0.02 -0.04 2.12 2.08 2kq8A10 VAL 36 HG13 0.02 0.02 -0.04 -0.04 0.97 0.92 2kq8A10 VAL 36 HG23 0.02 0.01 -0.21 -0.04 0.95 0.73 2kq8A10 ILE 37 H 0.00 0.65 0.37 -0.55 8.25 8.72 2kq8A10 ILE 37 HA 0.01 0.15 0.81 -0.75 4.18 4.40 2kq8A10 ILE 37 HB 0.01 0.01 0.21 -0.04 1.89 2.07 2kq8A10 ILE 37 HG12 -0.00 -0.00 -0.05 -0.04 1.49 1.39 2kq8A10 ILE 37 HG13 -0.00 -0.05 -0.17 -0.04 1.21 0.94 2kq8A10 ILE 37 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.83 2kq8A10 ILE 37 HD13 -0.03 -0.01 -0.24 -0.04 0.88 0.56 2kq8A10 SER 38 H 0.03 0.31 0.30 -0.55 8.46 8.55 2kq8A10 SER 38 HA 0.03 0.08 0.42 -0.75 4.49 4.27 2kq8A10 SER 38 HB2 0.04 0.03 0.05 -0.04 3.95 4.02 2kq8A10 SER 38 HB3 0.03 0.23 0.05 -0.04 3.93 4.19 2kq8A10 GLU 39 H 0.04 0.23 0.16 -0.55 8.60 8.48 2kq8A10 GLU 39 HA 0.10 -0.00 1.11 -0.75 4.29 4.74 2kq8A10 GLU 39 HB2 0.08 0.16 -0.06 -0.04 2.09 2.23 2kq8A10 GLU 39 HB3 0.06 -0.04 -0.06 -0.04 1.99 1.91 2kq8A10 GLU 39 HG2 0.04 0.01 0.01 -0.04 2.34 2.36 2kq8A10 GLU 39 HG3 0.04 0.05 -0.06 -0.04 2.34 2.33 2kq8A10 ASN 40 H 0.13 0.54 0.34 -0.55 8.53 8.99 2kq8A10 ASN 40 HA 0.05 0.19 0.84 -0.75 4.76 5.09 2kq8A10 ASN 40 HB2 0.08 -0.13 0.19 -0.04 2.88 2.98 2kq8A10 ASN 40 HB3 0.03 -0.07 0.21 -0.04 2.79 2.92 2kq8A10 ASN 40 HD21 0.09 -0.13 0.08 -0.04 7.03 7.03 2kq8A10 ASN 40 HD22 0.15 0.01 -0.01 -0.04 7.74 7.85 2kq8A10 SER 41 H 0.02 0.16 0.13 -0.55 8.46 8.23 2kq8A10 SER 41 HA 0.04 0.17 0.45 -0.75 4.49 4.40 2kq8A10 SER 41 HB2 0.01 0.02 0.10 -0.04 3.95 4.05 2kq8A10 SER 41 HB3 0.00 -0.03 0.04 -0.04 3.93 3.90 2kq8A10 GLY 42 H 0.03 -0.07 -0.42 -0.55 8.43 7.43 2kq8A10 GLY 42 HA2 0.04 0.21 0.89 -0.51 4.01 4.65 2kq8A10 GLY 42 HA3 -0.12 -0.01 0.31 -0.51 4.01 3.68 2kq8A10 TRP 43 H 0.11 0.06 0.13 -0.55 7.97 7.73 2kq8A10 TRP 43 HA 0.07 0.38 1.06 -0.75 4.62 5.38 2kq8A10 TRP 43 HB2 0.02 -0.04 0.02 -0.04 3.23 3.19 2kq8A10 TRP 43 HB3 0.20 0.02 0.06 -0.04 3.23 3.47 2kq8A10 TRP 43 HD1 0.04 0.22 -0.46 -0.04 7.22 6.97 2kq8A10 TRP 43 HE1 0.01 -0.02 -0.10 -0.04 10.20 10.05 2kq8A10 TRP 43 HE3 -0.69 0.01 -0.06 -0.04 7.59 6.81 2kq8A10 TRP 43 HZ2 -0.01 -0.07 -0.02 -0.04 7.44 7.30 2kq8A10 TRP 43 HZ3 -0.28 0.04 -0.04 -0.04 7.13 6.81 2kq8A10 TRP 43 HH2 -0.06 0.01 -0.03 -0.04 7.19 7.08 2kq8A10 SER 44 H 0.27 0.51 0.36 -0.55 8.46 9.05 2kq8A10 SER 44 HA 0.17 0.05 1.18 -0.75 4.49 5.14 2kq8A10 SER 44 HB2 0.11 0.05 -0.06 -0.04 3.95 4.01 2kq8A10 SER 44 HB3 0.09 -0.03 -0.00 -0.04 3.93 3.94 2kq8A10 LYS 45 H 0.10 0.76 0.41 -0.55 8.42 9.14 2kq8A10 LYS 45 HA -0.20 0.24 0.88 -0.75 4.32 4.49 2kq8A10 LYS 45 HB2 0.05 0.09 0.32 -0.04 1.87 2.28 2kq8A10 LYS 45 HB3 -0.04 -0.02 0.07 -0.04 1.79 1.77 2kq8A10 LYS 45 HG2 0.14 0.01 -0.03 -0.04 1.46 1.54 2kq8A10 LYS 45 HG3 0.16 -0.01 0.02 -0.04 1.46 1.59 2kq8A10 LYS 45 HD2 0.13 -0.01 -0.02 -0.04 1.69 1.75 2kq8A10 LYS 45 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 2kq8A10 LYS 45 HE2 -0.16 -0.01 -0.03 -0.04 2.99 2.75 2kq8A10 LYS 45 HE3 -0.57 0.07 0.02 -0.04 2.99 2.48 2kq8A10 ILE 46 H -0.19 0.79 0.41 -0.55 8.25 8.71 2kq8A10 ILE 46 HA -0.02 0.10 0.95 -0.75 4.18 4.45 2kq8A10 ILE 46 HB 0.02 0.05 -0.08 -0.04 1.89 1.84 2kq8A10 ILE 46 HG12 -0.07 0.09 -0.30 -0.04 1.49 1.17 2kq8A10 ILE 46 HG13 -0.04 -0.09 -0.26 -0.04 1.21 0.78 2kq8A10 ILE 46 HG23 0.01 -0.03 -0.30 -0.04 0.93 0.57 2kq8A10 ILE 46 HD13 -0.03 0.01 -0.23 -0.04 0.88 0.59 2kq8A10 ASN 47 H 0.00 0.43 0.23 -0.55 8.53 8.65 2kq8A10 ASN 47 HA -0.01 0.34 1.12 -0.75 4.76 5.45 2kq8A10 ASN 47 HB2 -0.01 -0.07 0.00 -0.04 2.88 2.76 2kq8A10 ASN 47 HB3 -0.02 0.04 0.01 -0.04 2.79 2.78 2kq8A10 ASN 47 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.92 2kq8A10 ASN 47 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 2kq8A10 TYR 48 H 0.09 0.55 -0.01 -0.55 8.29 8.37 2kq8A10 TYR 48 HA -0.02 0.13 0.80 -0.75 4.56 4.72 2kq8A10 TYR 48 HB2 -0.04 -0.03 -0.11 -0.04 3.06 2.85 2kq8A10 TYR 48 HB3 -0.03 0.02 0.07 -0.04 2.98 3.00 2kq8A10 TYR 48 HD2 -0.02 -0.00 -0.07 -0.04 7.15 7.02 2kq8A10 TYR 48 HE2 -0.01 0.07 -0.03 -0.04 6.85 6.84 2kq8A10 ASN 49 H -0.13 0.28 0.04 -0.55 8.53 8.17 2kq8A10 ASN 49 HA -0.11 0.02 0.32 -0.75 4.76 4.25 2kq8A10 ASN 49 HB2 -0.23 0.15 -0.17 -0.04 2.88 2.59 2kq8A10 ASN 49 HB3 -0.12 0.03 0.17 -0.04 2.79 2.83 2kq8A10 ASN 49 HD21 -0.31 0.05 -0.07 -0.04 7.03 6.66 2kq8A10 ASN 49 HD22 -0.29 0.01 -0.05 -0.04 7.74 7.36 2kq8A10 GLY 50 H -0.03 0.07 -0.21 -0.55 8.43 7.71 2kq8A10 GLY 50 HA2 -0.01 -0.01 0.27 -0.51 4.01 3.74 2kq8A10 GLY 50 HA3 -0.01 0.19 0.60 -0.51 4.01 4.27 2kq8A10 GLN 51 H 0.02 0.31 -0.81 -0.55 8.47 7.44 2kq8A10 GLN 51 HA 0.02 0.15 0.72 -0.75 4.36 4.49 2kq8A10 GLN 51 HB2 0.10 0.25 0.04 -0.04 2.15 2.51 2kq8A10 GLN 51 HB3 0.05 -0.01 -0.10 -0.04 2.02 1.91 2kq8A10 GLN 51 HG2 0.05 0.02 -0.01 -0.04 2.40 2.42 2kq8A10 GLN 51 HG3 0.03 -0.03 0.01 -0.04 2.39 2.36 2kq8A10 GLN 51 HE21 0.06 0.35 0.05 -0.04 6.97 7.39 2kq8A10 GLN 51 HE22 0.00 0.13 0.06 -0.04 7.69 7.84 2kq8A10 THR 52 H 0.01 0.18 0.14 -0.55 8.28 8.06 2kq8A10 THR 52 HA -0.06 0.16 0.90 -0.75 4.39 4.63 2kq8A10 THR 52 HB 0.02 -0.01 0.19 -0.04 4.32 4.47 2kq8A10 THR 52 HG23 -0.10 0.00 -0.08 -0.04 1.22 1.00 2kq8A10 GLY 53 H -0.14 0.69 0.39 -0.55 8.43 8.83 2kq8A10 GLY 53 HA2 -0.08 0.18 0.98 -0.51 4.01 4.58 2kq8A10 GLY 53 HA3 -0.09 -0.03 0.20 -0.51 4.01 3.58 2kq8A10 TYR 54 H -0.04 0.27 0.23 -0.55 8.29 8.19 2kq8A10 TYR 54 HA -0.01 0.51 0.94 -0.75 4.56 5.25 2kq8A10 TYR 54 HB2 -0.36 0.04 0.05 -0.04 3.06 2.75 2kq8A10 TYR 54 HB3 -0.04 -0.08 0.01 -0.04 2.98 2.83 2kq8A10 TYR 54 HD2 0.17 -0.01 -0.19 -0.04 7.15 7.09 2kq8A10 TYR 54 HE2 0.14 -0.01 -0.10 -0.04 6.85 6.84 2kq8A10 ILE 55 H 0.07 0.27 0.29 -0.55 8.25 8.33 2kq8A10 ILE 55 HA -0.22 0.15 0.65 -0.75 4.18 4.00 2kq8A10 ILE 55 HB -0.02 0.22 0.13 -0.04 1.89 2.17 2kq8A10 ILE 55 HG12 0.00 0.03 -0.13 -0.04 1.49 1.34 2kq8A10 ILE 55 HG13 0.02 -0.04 -0.04 -0.04 1.21 1.10 2kq8A10 ILE 55 HG23 -0.08 -0.06 -0.16 -0.04 0.93 0.59 2kq8A10 ILE 55 HD13 0.05 -0.01 -0.31 -0.04 0.88 0.58 2kq8A10 GLY 56 H -0.06 0.24 0.20 -0.55 8.43 8.26 2kq8A10 GLY 56 HA2 0.27 0.17 0.66 -0.51 4.01 4.59 2kq8A10 GLY 56 HA3 0.12 0.01 0.42 -0.51 4.01 4.05 2kq8A10 THR 57 H 0.24 0.74 0.28 -0.55 8.28 8.99 2kq8A10 THR 57 HA 0.09 0.06 0.32 -0.75 4.39 4.11 2kq8A10 THR 57 HB 0.11 0.10 -0.21 -0.04 4.32 4.27 2kq8A10 THR 57 HG23 0.06 -0.01 -0.05 -0.04 1.22 1.17 2kq8A10 ARG 58 H 0.16 -0.03 -0.40 -0.55 8.46 7.63 2kq8A10 ARG 58 HA 0.05 0.13 0.55 -0.75 4.34 4.31 2kq8A10 ARG 58 HB2 0.19 -0.07 0.10 -0.04 1.90 2.08 2kq8A10 ARG 58 HB3 0.31 0.02 -0.07 -0.04 1.80 2.02 2kq8A10 ARG 58 HG2 0.10 0.04 0.03 -0.04 1.67 1.80 2kq8A10 ARG 58 HG3 0.13 -0.03 0.02 -0.04 1.67 1.76 2kq8A10 ARG 58 HD2 0.11 -0.01 0.00 -0.04 3.22 3.28 2kq8A10 ARG 58 HD3 0.03 0.05 0.09 -0.04 3.22 3.35 2kq8A10 TYR 59 H 0.23 0.09 -0.15 -0.55 8.29 7.92 2kq8A10 TYR 59 HA 0.03 0.16 0.88 -0.75 4.56 4.88 2kq8A10 TYR 59 HB2 0.03 -0.05 0.06 -0.04 3.06 3.06 2kq8A10 TYR 59 HB3 0.02 -0.03 -0.18 -0.04 2.98 2.75 2kq8A10 TYR 59 HD2 0.03 -0.14 -0.27 -0.04 7.15 6.73 2kq8A10 TYR 59 HE2 0.02 -0.05 0.01 -0.04 6.85 6.79 2kq8A10 LEU 60 H 0.02 0.19 0.06 -0.55 8.37 8.09 2kq8A10 LEU 60 HA 0.06 0.22 0.77 -0.75 4.35 4.65 2kq8A10 LEU 60 HB2 0.02 0.03 -0.17 -0.04 1.64 1.48 2kq8A10 LEU 60 HB3 0.03 -0.01 -0.09 -0.04 1.64 1.52 2kq8A10 LEU 60 HG 0.06 0.28 -0.28 -0.04 1.64 1.65 2kq8A10 LEU 60 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.77 2kq8A10 LEU 60 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.84 2kq8A10 SER 61 H 0.03 0.34 0.07 -0.55 8.46 8.35 2kq8A10 SER 61 HA 0.03 0.08 0.41 -0.75 4.49 4.26 2kq8A10 SER 61 HB2 0.03 0.07 -0.16 -0.04 3.95 3.85 2kq8A10 SER 61 HB3 0.05 0.18 -0.40 -0.04 3.93 3.71 2kq8A10 LYS 62 H 0.03 0.05 -0.04 -0.55 8.42 7.91 2kq8A10 LYS 62 HA 0.02 0.26 0.95 -0.75 4.32 4.80 2kq8A10 LYS 62 HB2 0.01 -0.02 -0.07 -0.04 1.87 1.74 2kq8A10 LYS 62 HB3 0.01 -0.16 0.13 -0.04 1.79 1.72 2kq8A10 LYS 62 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.36 2kq8A10 LYS 62 HG3 0.01 0.07 -0.08 -0.04 1.46 1.41 2kq8A10 LYS 62 HD2 0.01 0.09 0.03 -0.04 1.69 1.78 2kq8A10 LYS 62 HD3 0.01 -0.04 -0.10 -0.04 1.68 1.51 2kq8A10 LYS 62 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.89 2kq8A10 LYS 62 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2kq8A10 LEU 63 H 0.03 -0.10 0.12 -0.55 8.37 7.89 2kq8A10 LEU 63 HA 0.05 0.28 0.77 -0.75 4.35 4.70 2kq8A10 LEU 63 HB2 0.02 0.03 -0.11 -0.04 1.64 1.54 2kq8A10 LEU 63 HB3 0.02 -0.16 0.12 -0.04 1.64 1.58 2kq8A10 LEU 63 HG 0.07 0.17 -0.12 -0.04 1.64 1.72 2kq8A10 LEU 63 HD13 0.04 0.01 0.07 -0.04 0.93 1.00 2kq8A10 LEU 63 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.82 2kq8A10 GLU 64 H 0.08 -0.05 0.16 -0.55 8.60 8.24 2kq8A10 GLU 64 HA 0.25 -0.03 0.37 -0.75 4.29 4.13 2kq8A10 GLU 64 HB2 0.11 0.37 -0.31 -0.04 2.09 2.23 2kq8A10 GLU 64 HB3 -0.09 -0.03 0.22 -0.04 1.99 2.04 2kq8A10 GLU 64 HG2 0.01 0.05 -0.11 -0.04 2.34 2.25 2kq8A10 GLU 64 HG3 0.03 0.03 0.07 -0.04 2.34 2.43 2kq8A10 HIS 65 H -0.13 0.11 0.18 -0.55 8.41 8.02 2kq8A10 HIS 65 HA 0.02 0.03 0.28 -0.75 4.63 4.21 2kq8A10 HIS 65 HB2 0.05 0.27 -0.17 -0.04 3.26 3.38 2kq8A10 HIS 65 HB3 0.04 -0.07 0.18 -0.04 3.20 3.31 2kq8A10 HIS 65 HD2 0.03 0.20 -0.10 -0.04 6.97 7.06 2kq8A10 HIS 65 HE1 0.02 -0.08 0.09 -0.04 7.75 7.74 2kq8A10 HIS 66 H -0.01 -0.01 -0.24 -0.55 8.41 7.60 2kq8A10 HIS 66 HA 0.09 0.13 0.71 -0.75 4.63 4.81 2kq8A10 HIS 66 HB2 0.18 0.01 -0.05 -0.04 3.26 3.36 2kq8A10 HIS 66 HB3 0.08 0.05 -0.09 -0.04 3.20 3.20 2kq8A10 HIS 66 HD2 0.03 0.03 -0.10 -0.04 6.97 6.89 2kq8A10 HIS 66 HE1 -0.01 -0.01 0.04 -0.04 7.75 7.73 2kq8A10 HIS 67 H 0.07 0.13 0.09 -0.55 8.41 8.16 2kq8A10 HIS 67 HA 0.03 -0.02 0.35 -0.75 4.63 4.24 2kq8A10 HIS 67 HB2 -0.04 0.21 0.03 -0.04 3.26 3.42 2kq8A10 HIS 67 HB3 -0.02 -0.01 -0.05 -0.04 3.20 3.07 2kq8A10 HIS 67 HD2 0.13 -0.09 -0.20 -0.04 6.97 6.77 2kq8A10 HIS 67 HE1 -0.04 -0.02 -0.02 -0.04 7.75 7.63 2kq8A10 HIS 68 H 0.15 0.07 0.07 -0.55 8.41 8.16 2kq8A10 HIS 68 HA 0.06 0.20 0.57 -0.75 4.63 4.70 2kq8A10 HIS 68 HB2 0.05 0.07 0.07 -0.04 3.26 3.42 2kq8A10 HIS 68 HB3 0.07 -0.12 0.07 -0.04 3.20 3.17 2kq8A10 HIS 68 HD2 0.06 0.03 0.03 -0.04 6.97 7.04 2kq8A10 HIS 68 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.70 2kq8A10 HIS 69 H 0.18 -0.16 -0.07 -0.55 8.41 7.81 2kq8A10 HIS 69 HA 0.04 0.15 0.20 -0.75 4.63 4.26 2kq8A10 HIS 69 HB2 -0.04 0.27 0.08 -0.04 3.26 3.54 2kq8A10 HIS 69 HB3 0.11 -0.10 -0.10 -0.04 3.20 3.06 2kq8A10 HIS 69 HD2 0.06 -0.04 -0.13 -0.04 6.97 6.82 2kq8A10 HIS 69 HE1 0.00 -0.00 0.01 -0.04 7.75 7.72 2kq8A10 HIS 70 H 0.22 -0.01 0.05 -0.55 8.41 8.13 2kq8A10 HIS 70 HA 0.02 0.27 0.47 -0.75 4.63 4.63 2kq8A10 HIS 70 HB2 0.05 0.11 -0.08 -0.04 3.26 3.29 2kq8A10 HIS 70 HB3 0.07 -0.01 0.03 -0.04 3.20 3.25 2kq8A10 HIS 70 HD2 0.01 0.04 0.05 -0.04 6.97 7.03 2kq8A10 HIS 70 HE1 0.00 0.01 0.02 -0.04 7.75 7.73