============================================================================= 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 4.507 -2.783 -12.506 -99.200 -91.000 TYR 6 0.840 -1.827 2.242 -19.960 -99.200 -91.000 TYR 22 0.840 4.663 0.021 -7.069 -99.200 -91.000 TRP 43 1.040 5.737 4.795 -2.459 -99.200 -91.000 TRP6 43 1.020 7.602 3.363 -2.372 -99.200 -91.000 TYR 48 0.840 -3.713 -8.623 -1.322 -99.200 -91.000 TYR 54 0.840 5.578 0.386 2.552 -99.200 -91.000 TYR 59 0.840 -3.470 6.407 -11.419 -99.200 -91.000 HIS 65 0.900 -22.580 1.291 -5.702 -99.200 -91.000 HIS 66 0.900 -18.412 -0.168 0.762 -99.200 -91.000 HIS 67 0.900 -25.403 -5.431 -0.389 -99.200 -91.000 HIS 68 0.900 -24.866 -0.645 5.541 -99.200 -91.000 HIS 69 0.900 -24.750 -8.984 5.471 -99.200 -91.000 HIS 70 0.900 -29.333 -3.185 9.329 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kq8A12 MET 1 HA -0.03 -0.09 0.14 -0.75 4.52 3.79 2kq8A12 MET 1 HB2 -0.02 0.01 -0.05 -0.04 2.15 2.05 2kq8A12 MET 1 HB3 -0.03 -0.09 0.06 -0.04 2.03 1.93 2kq8A12 MET 1 HG2 -0.02 0.00 0.02 -0.04 2.63 2.59 2kq8A12 MET 1 HG3 -0.02 -0.01 0.04 -0.04 2.56 2.53 2kq8A12 MET 1 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04 2kq8A12 ILE 2 H -0.08 0.06 0.05 -0.55 8.25 7.73 2kq8A12 ILE 2 HA -0.14 -0.08 0.41 -0.75 4.18 3.62 2kq8A12 ILE 2 HB -0.02 0.23 0.06 -0.04 1.89 2.12 2kq8A12 ILE 2 HG12 -0.02 -0.01 -0.01 -0.04 1.49 1.40 2kq8A12 ILE 2 HG13 -0.03 -0.04 -0.30 -0.04 1.21 0.80 2kq8A12 ILE 2 HG23 0.01 0.01 -0.22 -0.04 0.93 0.68 2kq8A12 ILE 2 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.77 2kq8A12 GLY 3 H -0.21 -0.04 0.17 -0.55 8.43 7.81 2kq8A12 GLY 3 HA2 0.24 0.10 0.38 -0.51 4.01 4.23 2kq8A12 GLY 3 HA3 0.10 0.20 0.57 -0.51 4.01 4.36 2kq8A12 ASP 4 H -0.19 -0.01 0.15 -0.55 8.40 7.81 2kq8A12 ASP 4 HA 0.06 0.17 0.88 -0.75 4.63 4.99 2kq8A12 ASP 4 HB2 -0.01 -0.04 0.03 -0.04 2.71 2.64 2kq8A12 ASP 4 HB3 0.00 0.10 -0.08 -0.04 2.70 2.68 2kq8A12 TYR 5 H 0.15 0.22 0.03 -0.55 8.29 8.14 2kq8A12 TYR 5 HA 0.04 0.18 0.84 -0.75 4.56 4.87 2kq8A12 TYR 5 HB2 -0.01 0.00 0.05 -0.04 3.06 3.06 2kq8A12 TYR 5 HB3 0.02 0.11 0.19 -0.04 2.98 3.25 2kq8A12 TYR 5 HD2 0.06 0.05 -0.16 -0.04 7.15 7.06 2kq8A12 TYR 5 HE2 0.16 0.08 -0.07 -0.04 6.85 6.98 2kq8A12 TYR 6 H 0.09 -0.01 -0.17 -0.55 8.29 7.65 2kq8A12 TYR 6 HA -0.02 -0.05 0.35 -0.75 4.56 4.09 2kq8A12 TYR 6 HB2 0.00 -0.07 -0.03 -0.04 3.06 2.92 2kq8A12 TYR 6 HB3 0.00 0.39 0.42 -0.04 2.98 3.75 2kq8A12 TYR 6 HD2 -0.02 0.09 -0.03 -0.04 7.15 7.16 2kq8A12 TYR 6 HE2 -0.00 -0.07 -0.05 -0.04 6.85 6.68 2kq8A12 ILE 7 H -0.72 0.11 0.11 -0.55 8.25 7.20 2kq8A12 ILE 7 HA -0.41 0.01 0.74 -0.75 4.18 3.77 2kq8A12 ILE 7 HB -0.21 -0.02 0.08 -0.04 1.89 1.69 2kq8A12 ILE 7 HG12 -0.14 0.02 -0.24 -0.04 1.49 1.09 2kq8A12 ILE 7 HG13 -0.28 -0.05 0.03 -0.04 1.21 0.86 2kq8A12 ILE 7 HG23 -0.36 0.00 0.10 -0.04 0.93 0.64 2kq8A12 ILE 7 HD13 0.03 0.01 -0.01 -0.04 0.88 0.86 2kq8A12 ASN 8 H -0.69 0.01 0.13 -0.55 8.53 7.43 2kq8A12 ASN 8 HA -0.22 -0.10 0.29 -0.75 4.76 3.98 2kq8A12 ASN 8 HB2 0.08 -0.03 -0.15 -0.04 2.88 2.74 2kq8A12 ASN 8 HB3 -0.06 0.28 0.14 -0.04 2.79 3.12 2kq8A12 ASN 8 HD21 0.07 0.07 0.01 -0.04 7.03 7.14 2kq8A12 ASN 8 HD22 0.09 0.01 0.04 -0.04 7.74 7.83 2kq8A12 ALA 9 H 0.07 0.06 0.10 -0.55 8.40 8.07 2kq8A12 ALA 9 HA 0.07 -0.02 0.37 -0.75 4.34 4.01 2kq8A12 ALA 9 HB3 0.19 0.07 0.03 -0.04 1.41 1.67 2kq8A12 SER 10 H 0.03 0.01 0.06 -0.55 8.46 8.02 2kq8A12 SER 10 HA -0.01 -0.03 0.35 -0.75 4.49 4.05 2kq8A12 SER 10 HB2 0.02 0.29 0.24 -0.04 3.95 4.45 2kq8A12 SER 10 HB3 -0.01 -0.00 0.29 -0.04 3.93 4.16 2kq8A12 ALA 11 H -0.05 -0.13 -0.24 -0.55 8.40 7.43 2kq8A12 ALA 11 HA -0.11 0.41 0.38 -0.75 4.34 4.27 2kq8A12 ALA 11 HB3 -0.40 -0.03 0.08 -0.04 1.41 1.02 2kq8A12 LEU 12 H -0.26 0.16 0.08 -0.55 8.37 7.81 2kq8A12 LEU 12 HA -0.37 0.12 0.52 -0.75 4.35 3.86 2kq8A12 LEU 12 HB2 -0.77 -0.04 0.27 -0.04 1.64 1.06 2kq8A12 LEU 12 HB3 -0.58 0.05 0.15 -0.04 1.64 1.22 2kq8A12 LEU 12 HG -0.11 0.15 0.09 -0.04 1.64 1.73 2kq8A12 LEU 12 HD13 -0.19 -0.10 0.19 -0.04 0.93 0.79 2kq8A12 LEU 12 HD23 -0.18 -0.02 0.10 -0.04 0.89 0.74 2kq8A12 ASN 13 H -0.11 0.49 -1.00 -0.55 8.53 7.37 2kq8A12 ASN 13 HA 0.01 0.17 0.04 -0.75 4.76 4.21 2kq8A12 ASN 13 HB2 -0.02 -0.01 -0.00 -0.04 2.88 2.81 2kq8A12 ASN 13 HB3 0.02 0.01 -0.10 -0.04 2.79 2.67 2kq8A12 ASN 13 HD21 0.05 0.09 -0.08 -0.04 7.03 7.05 2kq8A12 ASN 13 HD22 0.10 -0.05 -0.06 -0.04 7.74 7.69 2kq8A12 VAL 14 H -0.09 0.12 -0.08 -0.55 8.24 7.65 2kq8A12 VAL 14 HA -0.04 0.23 0.75 -0.75 4.13 4.33 2kq8A12 VAL 14 HB -0.03 0.02 0.17 -0.04 2.12 2.24 2kq8A12 VAL 14 HG13 0.08 0.03 0.06 -0.04 0.97 1.09 2kq8A12 VAL 14 HG23 0.01 0.01 -0.30 -0.04 0.95 0.64 2kq8A12 ARG 15 H -0.16 0.12 -0.43 -0.55 8.46 7.43 2kq8A12 ARG 15 HA -0.17 -0.03 0.08 -0.75 4.34 3.47 2kq8A12 ARG 15 HB2 -0.27 0.02 0.08 -0.04 1.90 1.68 2kq8A12 ARG 15 HB3 -0.04 0.01 0.09 -0.04 1.80 1.82 2kq8A12 ARG 15 HG2 -0.27 -0.15 0.05 -0.04 1.67 1.26 2kq8A12 ARG 15 HG3 -0.43 -0.04 0.00 -0.04 1.67 1.16 2kq8A12 ARG 15 HD2 -0.33 0.43 0.07 -0.04 3.22 3.36 2kq8A12 ARG 15 HD3 -0.20 -0.27 -0.11 -0.04 3.22 2.60 2kq8A12 SER 16 H -0.09 0.09 -0.38 -0.55 8.46 7.53 2kq8A12 SER 16 HA -0.06 -0.01 0.04 -0.75 4.49 3.70 2kq8A12 SER 16 HB2 -0.21 0.17 -0.01 -0.04 3.95 3.87 2kq8A12 SER 16 HB3 -0.09 -0.04 0.05 -0.04 3.93 3.80 2kq8A12 GLY 17 H 0.12 0.07 -0.20 -0.55 8.43 7.88 2kq8A12 GLY 17 HA2 -0.06 0.12 0.42 -0.51 4.01 3.98 2kq8A12 GLY 17 HA3 -0.13 -0.05 -0.05 -0.51 4.01 3.28 2kq8A12 GLU 18 H -0.04 0.16 0.23 -0.55 8.60 8.41 2kq8A12 GLU 18 HA 0.29 0.11 0.46 -0.75 4.29 4.40 2kq8A12 GLU 18 HB2 0.03 -0.10 0.12 -0.04 2.09 2.10 2kq8A12 GLU 18 HB3 0.13 0.02 0.08 -0.04 1.99 2.17 2kq8A12 GLU 18 HG2 0.07 0.20 0.14 -0.04 2.34 2.71 2kq8A12 GLU 18 HG3 0.02 -0.01 0.18 -0.04 2.34 2.49 2kq8A12 GLY 19 H -0.12 -0.09 -0.22 -0.55 8.43 7.45 2kq8A12 GLY 19 HA2 0.19 0.29 0.65 -0.51 4.01 4.64 2kq8A12 GLY 19 HA3 0.04 -0.05 0.38 -0.51 4.01 3.87 2kq8A12 THR 20 H -0.09 0.18 0.12 -0.55 8.28 7.94 2kq8A12 THR 20 HA -0.71 0.22 0.80 -0.75 4.39 3.95 2kq8A12 THR 20 HB -0.05 0.15 0.16 -0.04 4.32 4.54 2kq8A12 THR 20 HG23 0.17 -0.00 0.00 -0.04 1.22 1.35 2kq8A12 ASN 21 H -0.26 -0.04 -0.13 -0.55 8.53 7.54 2kq8A12 ASN 21 HA -0.06 0.11 0.52 -0.75 4.76 4.58 2kq8A12 ASN 21 HB2 -0.04 0.04 0.08 -0.04 2.88 2.92 2kq8A12 ASN 21 HB3 -0.06 0.10 0.09 -0.04 2.79 2.88 2kq8A12 ASN 21 HD21 -0.03 0.09 0.06 -0.04 7.03 7.12 2kq8A12 ASN 21 HD22 -0.02 0.04 0.10 -0.04 7.74 7.82 2kq8A12 TYR 22 H 0.06 0.38 0.17 -0.55 8.29 8.35 2kq8A12 TYR 22 HA -0.18 0.13 0.44 -0.75 4.56 4.20 2kq8A12 TYR 22 HB2 -0.54 0.04 -0.01 -0.04 3.06 2.51 2kq8A12 TYR 22 HB3 -0.39 -0.05 0.09 -0.04 2.98 2.59 2kq8A12 TYR 22 HD2 0.02 -0.11 -0.06 -0.04 7.15 6.95 2kq8A12 TYR 22 HE2 -0.27 0.15 -0.00 -0.04 6.85 6.69 2kq8A12 ARG 23 H 0.02 0.03 -0.36 -0.55 8.46 7.60 2kq8A12 ARG 23 HA -0.12 0.23 0.59 -0.75 4.34 4.28 2kq8A12 ARG 23 HB2 0.19 -0.05 0.01 -0.04 1.90 2.01 2kq8A12 ARG 23 HB3 0.06 -0.01 -0.05 -0.04 1.80 1.76 2kq8A12 ARG 23 HG2 0.01 0.07 0.04 -0.04 1.67 1.75 2kq8A12 ARG 23 HG3 0.03 0.04 0.04 -0.04 1.67 1.74 2kq8A12 ARG 23 HD2 0.12 -0.03 -0.00 -0.04 3.22 3.26 2kq8A12 ARG 23 HD3 0.06 -0.02 -0.03 -0.04 3.22 3.19 2kq8A12 ILE 24 H -0.06 0.03 -0.50 -0.55 8.25 7.17 2kq8A12 ILE 24 HA -0.04 0.02 0.33 -0.75 4.18 3.74 2kq8A12 ILE 24 HB -0.05 -0.03 0.10 -0.04 1.89 1.87 2kq8A12 ILE 24 HG12 -0.03 -0.05 0.07 -0.04 1.49 1.44 2kq8A12 ILE 24 HG13 -0.03 -0.03 0.06 -0.04 1.21 1.16 2kq8A12 ILE 24 HG23 -0.08 0.06 -0.23 -0.04 0.93 0.64 2kq8A12 ILE 24 HD13 -0.05 0.02 -0.10 -0.04 0.88 0.71 2kq8A12 ILE 25 H -0.13 0.11 -0.40 -0.55 8.25 7.28 2kq8A12 ILE 25 HA -0.14 0.17 0.80 -0.75 4.18 4.26 2kq8A12 ILE 25 HB -0.37 0.09 0.12 -0.04 1.89 1.69 2kq8A12 ILE 25 HG12 -0.22 0.04 -0.09 -0.04 1.49 1.18 2kq8A12 ILE 25 HG13 -0.19 -0.12 -0.50 -0.04 1.21 0.37 2kq8A12 ILE 25 HG23 -0.65 -0.02 -0.10 -0.04 0.93 0.13 2kq8A12 ILE 25 HD13 -0.61 -0.01 -0.07 -0.04 0.88 0.15 2kq8A12 GLY 26 H -0.21 0.30 0.12 -0.55 8.43 8.09 2kq8A12 GLY 26 HA2 -0.16 0.07 0.29 -0.51 4.01 3.70 2kq8A12 GLY 26 HA3 -0.11 0.23 0.74 -0.51 4.01 4.36 2kq8A12 ALA 27 H -0.10 0.29 0.05 -0.55 8.40 8.10 2kq8A12 ALA 27 HA -0.07 -0.05 0.65 -0.75 4.34 4.11 2kq8A12 ALA 27 HB3 -0.07 0.07 0.09 -0.04 1.41 1.46 2kq8A12 LEU 28 H -0.01 0.32 -0.08 -0.55 8.37 8.05 2kq8A12 LEU 28 HA 0.01 0.24 0.83 -0.75 4.35 4.67 2kq8A12 LEU 28 HB2 0.01 0.03 -0.20 -0.04 1.64 1.44 2kq8A12 LEU 28 HB3 0.06 -0.01 0.11 -0.04 1.64 1.76 2kq8A12 LEU 28 HG 0.03 -0.06 -0.13 -0.04 1.64 1.44 2kq8A12 LEU 28 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 2kq8A12 LEU 28 HD23 0.04 0.00 -0.05 -0.04 0.89 0.84 2kq8A12 PRO 29 HA 0.03 0.10 0.44 -0.51 4.44 4.50 2kq8A12 PRO 29 HB2 0.03 0.08 0.08 -0.04 2.28 2.43 2kq8A12 PRO 29 HB3 0.03 0.01 -0.02 -0.04 2.02 2.01 2kq8A12 PRO 29 HG2 0.03 0.02 0.02 -0.04 2.03 2.06 2kq8A12 PRO 29 HG3 0.02 -0.10 -0.10 -0.04 2.03 1.80 2kq8A12 PRO 29 HD2 0.02 0.13 0.04 -0.04 3.68 3.82 2kq8A12 PRO 29 HD3 0.01 0.31 -0.32 -0.04 3.65 3.60 2kq8A12 GLN 30 H 0.03 0.23 0.21 -0.55 8.47 8.39 2kq8A12 GLN 30 HA 0.02 0.18 0.79 -0.75 4.36 4.59 2kq8A12 GLN 30 HB2 0.01 -0.01 0.13 -0.04 2.15 2.23 2kq8A12 GLN 30 HB3 0.00 -0.15 0.09 -0.04 2.02 1.93 2kq8A12 GLN 30 HG2 0.00 0.00 0.03 -0.04 2.40 2.39 2kq8A12 GLN 30 HG3 0.01 0.03 0.04 -0.04 2.39 2.42 2kq8A12 GLN 30 HE21 0.02 0.07 -0.31 -0.04 6.97 6.71 2kq8A12 GLN 30 HE22 0.02 -0.03 -0.36 -0.04 7.69 7.28 2kq8A12 GLY 31 H 0.03 0.09 0.13 -0.55 8.43 8.13 2kq8A12 GLY 31 HA2 0.07 0.32 0.30 -0.51 4.01 4.18 2kq8A12 GLY 31 HA3 0.06 -0.03 0.32 -0.51 4.01 3.86 2kq8A12 GLN 32 H -0.00 -0.09 -0.21 -0.55 8.47 7.62 2kq8A12 GLN 32 HA -0.11 0.09 0.49 -0.75 4.36 4.08 2kq8A12 GLN 32 HB2 -0.04 -0.22 0.12 -0.04 2.15 1.96 2kq8A12 GLN 32 HB3 -0.07 0.09 0.02 -0.04 2.02 2.02 2kq8A12 GLN 32 HG2 -0.04 0.03 0.03 -0.04 2.40 2.38 2kq8A12 GLN 32 HG3 -0.03 0.02 0.04 -0.04 2.39 2.37 2kq8A12 GLN 32 HE21 -0.03 0.05 0.03 -0.04 6.97 6.97 2kq8A12 GLN 32 HE22 -0.02 0.00 0.04 -0.04 7.69 7.67 2kq8A12 LYS 33 H -0.03 -0.08 -0.06 -0.55 8.42 7.69 2kq8A12 LYS 33 HA -0.01 -0.08 0.37 -0.75 4.32 3.84 2kq8A12 LYS 33 HB2 0.01 0.30 -0.32 -0.04 1.87 1.82 2kq8A12 LYS 33 HB3 -0.01 0.24 -0.02 -0.04 1.79 1.96 2kq8A12 LYS 33 HG2 0.01 -0.41 -0.01 -0.04 1.46 1.01 2kq8A12 LYS 33 HG3 0.03 -0.07 0.06 -0.04 1.46 1.44 2kq8A12 LYS 33 HD2 0.02 0.01 -0.17 -0.04 1.69 1.51 2kq8A12 LYS 33 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 2kq8A12 LYS 33 HE2 0.03 -0.05 -0.15 -0.04 2.99 2.78 2kq8A12 LYS 33 HE3 0.03 -0.20 -0.05 -0.04 2.99 2.72 2kq8A12 VAL 34 H -0.02 0.11 0.15 -0.55 8.24 7.94 2kq8A12 VAL 34 HA -0.06 0.09 0.53 -0.75 4.13 3.94 2kq8A12 VAL 34 HB -0.06 0.12 0.23 -0.04 2.12 2.38 2kq8A12 VAL 34 HG13 -0.21 -0.05 0.11 -0.04 0.97 0.78 2kq8A12 VAL 34 HG23 0.04 0.03 0.01 -0.04 0.95 0.99 2kq8A12 GLN 35 H -0.00 -0.09 -0.20 -0.55 8.47 7.64 2kq8A12 GLN 35 HA 0.01 0.01 0.23 -0.75 4.36 3.86 2kq8A12 GLN 35 HB2 -0.01 0.08 -0.28 -0.04 2.15 1.89 2kq8A12 GLN 35 HB3 -0.01 0.19 0.12 -0.04 2.02 2.28 2kq8A12 GLN 35 HG2 0.01 -0.28 0.17 -0.04 2.40 2.26 2kq8A12 GLN 35 HG3 0.01 -0.03 0.04 -0.04 2.39 2.37 2kq8A12 GLN 35 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 2kq8A12 GLN 35 HE22 0.01 -0.03 0.00 -0.04 7.69 7.63 2kq8A12 VAL 36 H 0.01 0.12 0.10 -0.55 8.24 7.93 2kq8A12 VAL 36 HA 0.01 0.11 0.78 -0.75 4.13 4.27 2kq8A12 VAL 36 HB 0.02 -0.01 -0.11 -0.04 2.12 1.98 2kq8A12 VAL 36 HG13 0.02 0.00 -0.10 -0.04 0.97 0.86 2kq8A12 VAL 36 HG23 0.04 -0.01 -0.27 -0.04 0.95 0.66 2kq8A12 ILE 37 H 0.00 0.46 0.35 -0.55 8.25 8.51 2kq8A12 ILE 37 HA 0.01 0.11 0.67 -0.75 4.18 4.21 2kq8A12 ILE 37 HB 0.00 0.04 0.16 -0.04 1.89 2.05 2kq8A12 ILE 37 HG12 -0.01 0.00 -0.02 -0.04 1.49 1.43 2kq8A12 ILE 37 HG13 -0.01 -0.04 0.02 -0.04 1.21 1.14 2kq8A12 ILE 37 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.80 2kq8A12 ILE 37 HD13 -0.03 -0.00 -0.28 -0.04 0.88 0.53 2kq8A12 SER 38 H 0.03 0.41 0.25 -0.55 8.46 8.61 2kq8A12 SER 38 HA 0.04 0.08 0.40 -0.75 4.49 4.26 2kq8A12 SER 38 HB2 0.03 0.21 -0.15 -0.04 3.95 4.00 2kq8A12 SER 38 HB3 0.05 -0.04 -0.12 -0.04 3.93 3.77 2kq8A12 GLU 39 H 0.06 0.22 0.19 -0.55 8.60 8.51 2kq8A12 GLU 39 HA 0.13 0.15 1.24 -0.75 4.29 5.06 2kq8A12 GLU 39 HB2 0.10 0.03 -0.10 -0.04 2.09 2.08 2kq8A12 GLU 39 HB3 0.08 -0.02 -0.05 -0.04 1.99 1.96 2kq8A12 GLU 39 HG2 0.05 0.01 0.02 -0.04 2.34 2.38 2kq8A12 GLU 39 HG3 0.05 0.02 -0.05 -0.04 2.34 2.32 2kq8A12 ASN 40 H 0.14 0.88 0.40 -0.55 8.53 9.40 2kq8A12 ASN 40 HA 0.04 0.01 0.46 -0.75 4.76 4.52 2kq8A12 ASN 40 HB2 0.06 0.16 -0.23 -0.04 2.88 2.84 2kq8A12 ASN 40 HB3 0.08 0.02 -0.11 -0.04 2.79 2.74 2kq8A12 ASN 40 HD21 0.03 0.12 0.14 -0.04 7.03 7.28 2kq8A12 ASN 40 HD22 0.02 -0.01 0.07 -0.04 7.74 7.77 2kq8A12 SER 41 H -0.00 0.19 0.16 -0.55 8.46 8.25 2kq8A12 SER 41 HA -0.08 0.05 0.35 -0.75 4.49 4.06 2kq8A12 SER 41 HB2 -0.06 0.21 -0.04 -0.04 3.95 4.02 2kq8A12 SER 41 HB3 -0.13 0.02 0.18 -0.04 3.93 3.96 2kq8A12 GLY 42 H -0.02 0.01 -0.50 -0.55 8.43 7.37 2kq8A12 GLY 42 HA2 -0.06 -0.02 0.28 -0.51 4.01 3.70 2kq8A12 GLY 42 HA3 -0.30 0.23 0.75 -0.51 4.01 4.18 2kq8A12 TRP 43 H 0.09 0.41 -0.27 -0.55 7.97 7.66 2kq8A12 TRP 43 HA 0.08 0.11 1.02 -0.75 4.62 5.07 2kq8A12 TRP 43 HB2 0.06 0.06 -0.06 -0.04 3.23 3.24 2kq8A12 TRP 43 HB3 0.23 -0.01 -0.01 -0.04 3.23 3.40 2kq8A12 TRP 43 HD1 0.08 0.01 -0.06 -0.04 7.22 7.22 2kq8A12 TRP 43 HE1 0.12 -0.04 -0.07 -0.04 10.20 10.16 2kq8A12 TRP 43 HE3 -0.39 0.01 -0.11 -0.04 7.59 7.05 2kq8A12 TRP 43 HZ2 0.06 -0.04 -0.12 -0.04 7.44 7.29 2kq8A12 TRP 43 HZ3 -0.20 0.08 -0.01 -0.04 7.13 6.96 2kq8A12 TRP 43 HH2 -0.06 -0.16 -0.22 -0.04 7.19 6.71 2kq8A12 SER 44 H 0.31 0.76 0.35 -0.55 8.46 9.34 2kq8A12 SER 44 HA 0.18 0.06 1.09 -0.75 4.49 5.06 2kq8A12 SER 44 HB2 0.09 0.03 0.07 -0.04 3.95 4.10 2kq8A12 SER 44 HB3 0.08 0.03 -0.10 -0.04 3.93 3.90 2kq8A12 LYS 45 H 0.14 0.65 0.45 -0.55 8.42 9.10 2kq8A12 LYS 45 HA -0.19 0.24 0.77 -0.75 4.32 4.38 2kq8A12 LYS 45 HB2 0.16 -0.01 0.10 -0.04 1.87 2.08 2kq8A12 LYS 45 HB3 0.04 -0.02 0.26 -0.04 1.79 2.03 2kq8A12 LYS 45 HG2 -0.10 -0.06 -0.20 -0.04 1.46 1.05 2kq8A12 LYS 45 HG3 -0.40 0.09 0.01 -0.04 1.46 1.12 2kq8A12 LYS 45 HD2 0.04 -0.04 -0.05 -0.04 1.69 1.60 2kq8A12 LYS 45 HD3 -0.01 -0.00 -0.06 -0.04 1.68 1.56 2kq8A12 LYS 45 HE2 0.28 0.03 -0.05 -0.04 2.99 3.20 2kq8A12 LYS 45 HE3 0.28 0.01 -0.03 -0.04 2.99 3.20 2kq8A12 ILE 46 H -0.19 0.85 0.42 -0.55 8.25 8.77 2kq8A12 ILE 46 HA -0.02 0.02 1.04 -0.75 4.18 4.47 2kq8A12 ILE 46 HB 0.02 0.08 -0.11 -0.04 1.89 1.83 2kq8A12 ILE 46 HG12 -0.06 0.14 -0.24 -0.04 1.49 1.29 2kq8A12 ILE 46 HG13 -0.04 -0.07 -0.18 -0.04 1.21 0.87 2kq8A12 ILE 46 HG23 0.01 0.00 -0.29 -0.04 0.93 0.61 2kq8A12 ILE 46 HD13 -0.02 -0.02 -0.26 -0.04 0.88 0.54 2kq8A12 ASN 47 H -0.01 0.30 0.13 -0.55 8.53 8.41 2kq8A12 ASN 47 HA -0.01 0.34 0.99 -0.75 4.76 5.33 2kq8A12 ASN 47 HB2 -0.02 0.01 -0.06 -0.04 2.88 2.77 2kq8A12 ASN 47 HB3 -0.02 0.05 0.14 -0.04 2.79 2.92 2kq8A12 ASN 47 HD21 -0.02 0.03 -0.26 -0.04 7.03 6.75 2kq8A12 ASN 47 HD22 -0.01 0.00 -0.27 -0.04 7.74 7.42 2kq8A12 TYR 48 H 0.09 0.82 0.13 -0.55 8.29 8.78 2kq8A12 TYR 48 HA -0.03 0.14 0.91 -0.75 4.56 4.83 2kq8A12 TYR 48 HB2 -0.04 -0.01 -0.07 -0.04 3.06 2.91 2kq8A12 TYR 48 HB3 -0.03 0.03 0.14 -0.04 2.98 3.08 2kq8A12 TYR 48 HD2 -0.03 -0.01 -0.03 -0.04 7.15 7.03 2kq8A12 TYR 48 HE2 -0.02 -0.01 -0.01 -0.04 6.85 6.77 2kq8A12 ASN 49 H -0.15 0.30 -0.02 -0.55 8.53 8.13 2kq8A12 ASN 49 HA -0.11 0.04 0.31 -0.75 4.76 4.25 2kq8A12 ASN 49 HB2 -0.29 -0.03 -0.12 -0.04 2.88 2.39 2kq8A12 ASN 49 HB3 -0.06 0.17 0.11 -0.04 2.79 2.97 2kq8A12 ASN 49 HD21 -0.03 0.03 0.05 -0.04 7.03 7.05 2kq8A12 ASN 49 HD22 -0.04 -0.02 0.03 -0.04 7.74 7.68 2kq8A12 GLY 50 H -0.03 0.08 -0.24 -0.55 8.43 7.70 2kq8A12 GLY 50 HA2 -0.01 -0.01 0.25 -0.51 4.01 3.73 2kq8A12 GLY 50 HA3 -0.01 0.18 0.56 -0.51 4.01 4.24 2kq8A12 GLN 51 H 0.03 0.29 -0.67 -0.55 8.47 7.58 2kq8A12 GLN 51 HA 0.01 0.18 0.92 -0.75 4.36 4.72 2kq8A12 GLN 51 HB2 0.02 0.01 0.04 -0.04 2.15 2.18 2kq8A12 GLN 51 HB3 0.03 0.02 -0.02 -0.04 2.02 2.01 2kq8A12 GLN 51 HG2 0.12 0.43 0.08 -0.04 2.40 2.98 2kq8A12 GLN 51 HG3 0.07 -0.09 -0.18 -0.04 2.39 2.16 2kq8A12 GLN 51 HE21 0.10 0.09 0.03 -0.04 6.97 7.14 2kq8A12 GLN 51 HE22 0.07 -0.03 0.00 -0.04 7.69 7.69 2kq8A12 THR 52 H -0.00 0.14 0.16 -0.55 8.28 8.04 2kq8A12 THR 52 HA -0.07 0.20 0.79 -0.75 4.39 4.55 2kq8A12 THR 52 HB -0.03 -0.03 0.13 -0.04 4.32 4.36 2kq8A12 THR 52 HG23 -0.23 0.01 -0.09 -0.04 1.22 0.86 2kq8A12 GLY 53 H -0.16 0.81 0.44 -0.55 8.43 8.97 2kq8A12 GLY 53 HA2 -0.08 0.19 0.63 -0.51 4.01 4.23 2kq8A12 GLY 53 HA3 -0.08 0.01 0.26 -0.51 4.01 3.69 2kq8A12 TYR 54 H 0.04 0.40 -0.37 -0.55 8.29 7.81 2kq8A12 TYR 54 HA 0.02 0.29 0.94 -0.75 4.56 5.06 2kq8A12 TYR 54 HB2 -0.21 0.27 -0.02 -0.04 3.06 3.05 2kq8A12 TYR 54 HB3 0.05 -0.11 -0.06 -0.04 2.98 2.82 2kq8A12 TYR 54 HD2 0.17 -0.02 -0.17 -0.04 7.15 7.09 2kq8A12 TYR 54 HE2 0.12 -0.03 -0.08 -0.04 6.85 6.83 2kq8A12 ILE 55 H 0.08 0.46 0.28 -0.55 8.25 8.52 2kq8A12 ILE 55 HA -0.30 0.09 0.58 -0.75 4.18 3.79 2kq8A12 ILE 55 HB -0.15 0.30 0.15 -0.04 1.89 2.15 2kq8A12 ILE 55 HG12 -0.03 0.06 -0.09 -0.04 1.49 1.38 2kq8A12 ILE 55 HG13 -0.00 0.04 -0.03 -0.04 1.21 1.18 2kq8A12 ILE 55 HG23 -0.17 -0.04 -0.22 -0.04 0.93 0.45 2kq8A12 ILE 55 HD13 0.03 -0.01 -0.20 -0.04 0.88 0.65 2kq8A12 GLY 56 H -0.29 0.15 0.20 -0.55 8.43 7.95 2kq8A12 GLY 56 HA2 0.42 0.16 0.76 -0.51 4.01 4.83 2kq8A12 GLY 56 HA3 0.14 0.02 0.43 -0.51 4.01 4.09 2kq8A12 THR 57 H 0.23 0.31 0.25 -0.55 8.28 8.52 2kq8A12 THR 57 HA 0.07 0.12 0.11 -0.75 4.39 3.94 2kq8A12 THR 57 HB 0.09 0.02 -0.03 -0.04 4.32 4.36 2kq8A12 THR 57 HG23 0.05 0.00 -0.01 -0.04 1.22 1.22 2kq8A12 ARG 58 H 0.12 -0.03 -0.78 -0.55 8.46 7.22 2kq8A12 ARG 58 HA 0.01 0.10 0.48 -0.75 4.34 4.18 2kq8A12 ARG 58 HB2 0.17 -0.02 -0.01 -0.04 1.90 2.01 2kq8A12 ARG 58 HB3 0.10 0.01 0.04 -0.04 1.80 1.90 2kq8A12 ARG 58 HG2 0.08 0.03 -0.02 -0.04 1.67 1.71 2kq8A12 ARG 58 HG3 0.13 -0.06 -0.00 -0.04 1.67 1.70 2kq8A12 ARG 58 HD2 0.08 0.01 0.00 -0.04 3.22 3.28 2kq8A12 ARG 58 HD3 0.10 0.02 0.01 -0.04 3.22 3.31 2kq8A12 TYR 59 H 0.13 0.48 -0.12 -0.55 8.29 8.22 2kq8A12 TYR 59 HA -0.02 0.15 0.80 -0.75 4.56 4.74 2kq8A12 TYR 59 HB2 -0.06 -0.04 0.01 -0.04 3.06 2.93 2kq8A12 TYR 59 HB3 -0.06 -0.10 -0.22 -0.04 2.98 2.56 2kq8A12 TYR 59 HD2 -0.03 -0.05 -0.17 -0.04 7.15 6.87 2kq8A12 TYR 59 HE2 -0.03 -0.01 -0.01 -0.04 6.85 6.76 2kq8A12 LEU 60 H -0.02 0.25 -0.01 -0.55 8.37 8.03 2kq8A12 LEU 60 HA 0.02 0.19 0.67 -0.75 4.35 4.49 2kq8A12 LEU 60 HB2 0.02 0.04 -0.48 -0.04 1.64 1.18 2kq8A12 LEU 60 HB3 0.01 -0.04 -0.12 -0.04 1.64 1.45 2kq8A12 LEU 60 HG 0.02 0.12 0.00 -0.04 1.64 1.73 2kq8A12 LEU 60 HD13 0.03 -0.03 -0.15 -0.04 0.93 0.74 2kq8A12 LEU 60 HD23 0.02 -0.03 -0.24 -0.04 0.89 0.59 2kq8A12 SER 61 H 0.02 0.24 0.05 -0.55 8.46 8.22 2kq8A12 SER 61 HA 0.03 0.04 0.71 -0.75 4.49 4.51 2kq8A12 SER 61 HB2 0.03 -0.14 0.00 -0.04 3.95 3.81 2kq8A12 SER 61 HB3 0.03 0.04 0.05 -0.04 3.93 4.01 2kq8A12 LYS 62 H 0.02 0.08 0.12 -0.55 8.42 8.08 2kq8A12 LYS 62 HA 0.03 0.14 0.40 -0.75 4.32 4.13 2kq8A12 LYS 62 HB2 0.02 0.08 0.12 -0.04 1.87 2.05 2kq8A12 LYS 62 HB3 0.04 -0.12 0.11 -0.04 1.79 1.77 2kq8A12 LYS 62 HG2 0.04 -0.23 0.17 -0.04 1.46 1.40 2kq8A12 LYS 62 HG3 0.03 0.09 0.05 -0.04 1.46 1.58 2kq8A12 LYS 62 HD2 0.02 -0.05 0.06 -0.04 1.69 1.68 2kq8A12 LYS 62 HD3 0.02 0.04 0.04 -0.04 1.68 1.74 2kq8A12 LYS 62 HE2 0.01 -0.00 0.04 -0.04 2.99 2.99 2kq8A12 LYS 62 HE3 0.00 0.01 0.02 -0.04 2.99 2.99 2kq8A12 LEU 63 H 0.07 0.07 0.12 -0.55 8.37 8.07 2kq8A12 LEU 63 HA 0.10 0.29 0.41 -0.75 4.35 4.39 2kq8A12 LEU 63 HB2 0.46 0.06 0.00 -0.04 1.64 2.12 2kq8A12 LEU 63 HB3 0.15 0.06 0.09 -0.04 1.64 1.90 2kq8A12 LEU 63 HG 0.08 -0.12 0.14 -0.04 1.64 1.71 2kq8A12 LEU 63 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.82 2kq8A12 LEU 63 HD23 0.14 0.02 0.03 -0.04 0.89 1.04 2kq8A12 GLU 64 H 0.07 -0.07 -0.18 -0.55 8.60 7.88 2kq8A12 GLU 64 HA 0.07 -0.06 0.26 -0.75 4.29 3.80 2kq8A12 GLU 64 HB2 0.07 0.22 -0.48 -0.04 2.09 1.87 2kq8A12 GLU 64 HB3 0.07 0.02 0.04 -0.04 1.99 2.07 2kq8A12 GLU 64 HG2 0.05 -0.15 -0.22 -0.04 2.34 1.98 2kq8A12 GLU 64 HG3 0.04 0.00 -0.10 -0.04 2.34 2.25 2kq8A12 HIS 65 H 0.08 -0.04 -0.09 -0.55 8.41 7.80 2kq8A12 HIS 65 HA -0.11 -0.05 0.34 -0.75 4.63 4.07 2kq8A12 HIS 65 HB2 -0.02 -0.07 -0.06 -0.04 3.26 3.07 2kq8A12 HIS 65 HB3 0.01 0.14 -0.06 -0.04 3.20 3.24 2kq8A12 HIS 65 HD2 -0.06 -0.02 -0.01 -0.04 6.97 6.84 2kq8A12 HIS 65 HE1 0.02 -0.02 -0.05 -0.04 7.75 7.65 2kq8A12 HIS 66 H -0.48 0.04 0.05 -0.55 8.41 7.47 2kq8A12 HIS 66 HA -0.09 0.19 0.94 -0.75 4.63 4.91 2kq8A12 HIS 66 HB2 0.01 -0.08 -0.00 -0.04 3.26 3.14 2kq8A12 HIS 66 HB3 -0.00 0.33 -0.06 -0.04 3.20 3.42 2kq8A12 HIS 66 HD2 0.04 0.13 -0.42 -0.04 6.97 6.67 2kq8A12 HIS 66 HE1 0.03 -0.07 -0.01 -0.04 7.75 7.65 2kq8A12 HIS 67 H 0.18 0.11 0.11 -0.55 8.41 8.26 2kq8A12 HIS 67 HA -0.01 0.08 0.57 -0.75 4.63 4.51 2kq8A12 HIS 67 HB2 -0.01 0.02 0.06 -0.04 3.26 3.30 2kq8A12 HIS 67 HB3 0.04 -0.01 0.08 -0.04 3.20 3.26 2kq8A12 HIS 67 HD2 0.10 -0.04 -0.31 -0.04 6.97 6.67 2kq8A12 HIS 67 HE1 0.05 -0.00 -0.02 -0.04 7.75 7.74 2kq8A12 HIS 68 H -0.32 0.15 0.13 -0.55 8.41 7.82 2kq8A12 HIS 68 HA 0.03 0.17 0.80 -0.75 4.63 4.88 2kq8A12 HIS 68 HB2 -0.07 0.04 0.03 -0.04 3.26 3.23 2kq8A12 HIS 68 HB3 -0.15 -0.04 0.17 -0.04 3.20 3.13 2kq8A12 HIS 68 HD2 0.06 0.02 -0.03 -0.04 6.97 6.98 2kq8A12 HIS 68 HE1 0.01 -0.02 -0.10 -0.04 7.75 7.60 2kq8A12 HIS 69 H -0.04 0.25 0.07 -0.55 8.41 8.14 2kq8A12 HIS 69 HA -0.03 0.03 0.61 -0.75 4.63 4.49 2kq8A12 HIS 69 HB2 0.09 0.00 0.02 -0.04 3.26 3.33 2kq8A12 HIS 69 HB3 -0.05 0.03 0.15 -0.04 3.20 3.28 2kq8A12 HIS 69 HD2 0.12 -0.03 -0.01 -0.04 6.97 7.00 2kq8A12 HIS 69 HE1 -0.02 0.00 -0.04 -0.04 7.75 7.64 2kq8A12 HIS 70 H -0.19 0.14 0.11 -0.55 8.41 7.92 2kq8A12 HIS 70 HA -0.25 0.25 0.69 -0.75 4.63 4.57 2kq8A12 HIS 70 HB2 -0.14 0.03 -0.17 -0.04 3.26 2.95 2kq8A12 HIS 70 HB3 -0.08 0.01 0.05 -0.04 3.20 3.14 2kq8A12 HIS 70 HD2 0.03 0.02 -0.00 -0.04 6.97 6.97 2kq8A12 HIS 70 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.69