============================================================================= 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 -4.335 17.093 -8.060 -99.200 -91.000 TYR 6 0.840 -6.370 9.162 -5.603 -99.200 -91.000 TYR 22 0.840 5.635 -3.798 -1.737 -99.200 -91.000 TRP 43 1.040 5.407 4.325 -2.435 -99.200 -91.000 TRP6 43 1.020 7.180 2.776 -2.337 -99.200 -91.000 TYR 48 0.840 -2.344 -8.354 -2.229 -99.200 -91.000 TYR 54 0.840 5.888 0.313 2.524 -99.200 -91.000 TYR 59 0.840 -1.832 5.239 -10.757 -99.200 -91.000 HIS 65 0.900 -13.506 3.941 -1.823 -99.200 -91.000 HIS 66 0.900 -22.164 7.146 -3.365 -99.200 -91.000 HIS 67 0.900 -25.305 1.104 -4.883 -99.200 -91.000 HIS 68 0.900 -20.432 -1.059 -1.712 -99.200 -91.000 HIS 69 0.900 -26.789 -1.897 2.922 -99.200 -91.000 HIS 70 0.900 -20.208 -0.079 6.830 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kq8A11 MET 1 HA 0.07 -0.09 0.14 -0.75 4.52 3.89 2kq8A11 MET 1 HB2 0.10 -0.12 -0.04 -0.04 2.15 2.05 2kq8A11 MET 1 HB3 0.06 0.01 0.01 -0.04 2.03 2.07 2kq8A11 MET 1 HG2 0.03 0.01 -0.07 -0.04 2.63 2.56 2kq8A11 MET 1 HG3 0.03 0.01 -0.03 -0.04 2.56 2.53 2kq8A11 MET 1 HE3 0.03 0.00 -0.07 -0.04 2.10 2.02 2kq8A11 ILE 2 H 0.13 -0.01 0.04 -0.55 8.25 7.86 2kq8A11 ILE 2 HA 0.08 0.32 0.95 -0.75 4.18 4.77 2kq8A11 ILE 2 HB 0.20 -0.16 0.14 -0.04 1.89 2.02 2kq8A11 ILE 2 HG12 0.08 -0.02 -0.31 -0.04 1.49 1.21 2kq8A11 ILE 2 HG13 0.13 -0.00 -0.05 -0.04 1.21 1.24 2kq8A11 ILE 2 HG23 0.12 -0.08 -0.06 -0.04 0.93 0.87 2kq8A11 ILE 2 HD13 0.06 0.08 -0.03 -0.04 0.88 0.95 2kq8A11 GLY 3 H 0.23 0.09 0.12 -0.55 8.43 8.32 2kq8A11 GLY 3 HA2 0.44 0.05 0.31 -0.51 4.01 4.29 2kq8A11 GLY 3 HA3 0.14 0.31 0.67 -0.51 4.01 4.62 2kq8A11 ASP 4 H 0.10 0.09 -0.38 -0.55 8.40 7.66 2kq8A11 ASP 4 HA -0.03 0.21 0.47 -0.75 4.63 4.52 2kq8A11 ASP 4 HB2 -0.12 -0.04 -0.00 -0.04 2.71 2.51 2kq8A11 ASP 4 HB3 -0.21 0.03 0.11 -0.04 2.70 2.59 2kq8A11 TYR 5 H 0.12 -0.07 -0.56 -0.55 8.29 7.23 2kq8A11 TYR 5 HA -0.09 0.26 0.81 -0.75 4.56 4.78 2kq8A11 TYR 5 HB2 -0.19 -0.09 0.02 -0.04 3.06 2.76 2kq8A11 TYR 5 HB3 -0.20 0.03 0.17 -0.04 2.98 2.93 2kq8A11 TYR 5 HD2 -0.05 -0.06 -0.03 -0.04 7.15 6.96 2kq8A11 TYR 5 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.75 2kq8A11 TYR 6 H 0.07 0.28 -0.41 -0.55 8.29 7.69 2kq8A11 TYR 6 HA -0.15 0.32 1.01 -0.75 4.56 4.99 2kq8A11 TYR 6 HB2 -0.05 0.14 0.13 -0.04 3.06 3.25 2kq8A11 TYR 6 HB3 -0.12 -0.02 0.02 -0.04 2.98 2.82 2kq8A11 TYR 6 HD2 -0.03 -0.11 -0.11 -0.04 7.15 6.86 2kq8A11 TYR 6 HE2 0.05 -0.06 -0.25 -0.04 6.85 6.55 2kq8A11 ILE 7 H -0.34 0.30 0.16 -0.55 8.25 7.81 2kq8A11 ILE 7 HA -0.07 0.14 0.41 -0.75 4.18 3.90 2kq8A11 ILE 7 HB -0.25 -0.09 0.18 -0.04 1.89 1.69 2kq8A11 ILE 7 HG12 0.03 -0.01 0.03 -0.04 1.49 1.49 2kq8A11 ILE 7 HG13 -0.05 0.04 -0.05 -0.04 1.21 1.11 2kq8A11 ILE 7 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.88 2kq8A11 ILE 7 HD13 -0.10 0.01 0.08 -0.04 0.88 0.83 2kq8A11 ASN 8 H -0.74 0.09 0.13 -0.55 8.53 7.46 2kq8A11 ASN 8 HA 0.15 0.17 0.38 -0.75 4.76 4.71 2kq8A11 ASN 8 HB2 -0.00 0.25 -0.04 -0.04 2.88 3.05 2kq8A11 ASN 8 HB3 0.04 -0.07 0.18 -0.04 2.79 2.89 2kq8A11 ASN 8 HD21 0.04 -0.03 0.05 -0.04 7.03 7.04 2kq8A11 ASN 8 HD22 -0.04 0.50 0.26 -0.04 7.74 8.42 2kq8A11 ALA 9 H 0.30 -0.02 -0.12 -0.55 8.40 8.02 2kq8A11 ALA 9 HA 0.09 0.15 0.54 -0.75 4.34 4.36 2kq8A11 ALA 9 HB3 0.13 0.01 0.05 -0.04 1.41 1.56 2kq8A11 SER 10 H 0.06 0.18 0.17 -0.55 8.46 8.32 2kq8A11 SER 10 HA 0.03 0.05 0.32 -0.75 4.49 4.14 2kq8A11 SER 10 HB2 0.02 0.21 0.02 -0.04 3.95 4.16 2kq8A11 SER 10 HB3 0.01 0.02 0.15 -0.04 3.93 4.06 2kq8A11 ALA 11 H 0.06 0.09 -0.48 -0.55 8.40 7.51 2kq8A11 ALA 11 HA 0.04 0.08 0.21 -0.75 4.34 3.92 2kq8A11 ALA 11 HB3 0.02 0.04 0.04 -0.04 1.41 1.46 2kq8A11 LEU 12 H 0.08 0.36 -0.50 -0.55 8.37 7.76 2kq8A11 LEU 12 HA 0.02 0.09 0.96 -0.75 4.35 4.67 2kq8A11 LEU 12 HB2 -0.03 -0.10 -0.04 -0.04 1.64 1.43 2kq8A11 LEU 12 HB3 -0.01 0.08 -0.09 -0.04 1.64 1.58 2kq8A11 LEU 12 HG 0.02 0.24 0.03 -0.04 1.64 1.89 2kq8A11 LEU 12 HD13 -0.22 -0.01 -0.15 -0.04 0.93 0.51 2kq8A11 LEU 12 HD23 -0.07 0.01 -0.07 -0.04 0.89 0.73 2kq8A11 ASN 13 H 0.03 -0.02 0.13 -0.55 8.53 8.11 2kq8A11 ASN 13 HA 0.16 0.28 0.81 -0.75 4.76 5.26 2kq8A11 ASN 13 HB2 0.01 -0.12 0.10 -0.04 2.88 2.84 2kq8A11 ASN 13 HB3 0.01 -0.03 -0.16 -0.04 2.79 2.57 2kq8A11 ASN 13 HD21 0.02 0.00 -0.17 -0.04 7.03 6.83 2kq8A11 ASN 13 HD22 0.01 0.06 -0.17 -0.04 7.74 7.60 2kq8A11 VAL 14 H -0.00 0.03 0.09 -0.55 8.24 7.80 2kq8A11 VAL 14 HA -0.04 0.30 0.74 -0.75 4.13 4.38 2kq8A11 VAL 14 HB -0.03 0.21 0.13 -0.04 2.12 2.39 2kq8A11 VAL 14 HG13 -0.09 -0.00 0.05 -0.04 0.97 0.88 2kq8A11 VAL 14 HG23 -0.01 0.00 -0.09 -0.04 0.95 0.82 2kq8A11 ARG 15 H -0.03 -0.06 -0.26 -0.55 8.46 7.56 2kq8A11 ARG 15 HA -0.07 -0.06 0.11 -0.75 4.34 3.56 2kq8A11 ARG 15 HB2 -0.02 -0.18 0.13 -0.04 1.90 1.79 2kq8A11 ARG 15 HB3 -0.05 0.09 0.05 -0.04 1.80 1.86 2kq8A11 ARG 15 HG2 -0.03 -0.06 0.12 -0.04 1.67 1.66 2kq8A11 ARG 15 HG3 -0.02 0.07 0.02 -0.04 1.67 1.70 2kq8A11 ARG 15 HD2 -0.04 -0.03 -0.22 -0.04 3.22 2.88 2kq8A11 ARG 15 HD3 -0.05 0.19 -0.25 -0.04 3.22 3.07 2kq8A11 SER 16 H -0.13 0.33 -0.45 -0.55 8.46 7.67 2kq8A11 SER 16 HA -0.10 0.20 0.17 -0.75 4.49 4.01 2kq8A11 SER 16 HB2 -0.04 -0.19 -0.13 -0.04 3.95 3.55 2kq8A11 SER 16 HB3 -0.05 0.22 0.02 -0.04 3.93 4.07 2kq8A11 GLY 17 H -0.15 0.30 -1.05 -0.55 8.43 6.99 2kq8A11 GLY 17 HA2 -0.16 -0.03 0.16 -0.51 4.01 3.46 2kq8A11 GLY 17 HA3 -0.25 0.06 0.54 -0.51 4.01 3.85 2kq8A11 GLU 18 H -0.22 0.15 0.33 -0.55 8.60 8.32 2kq8A11 GLU 18 HA -0.06 0.26 0.76 -0.75 4.29 4.50 2kq8A11 GLU 18 HB2 0.06 -0.03 0.02 -0.04 2.09 2.09 2kq8A11 GLU 18 HB3 0.15 -0.01 0.06 -0.04 1.99 2.15 2kq8A11 GLU 18 HG2 -0.02 0.19 -0.14 -0.04 2.34 2.33 2kq8A11 GLU 18 HG3 -0.09 -0.15 -0.08 -0.04 2.34 1.98 2kq8A11 GLY 19 H 0.03 0.16 0.03 -0.55 8.43 8.11 2kq8A11 GLY 19 HA2 0.01 0.10 0.15 -0.51 4.01 3.75 2kq8A11 GLY 19 HA3 0.02 0.05 0.34 -0.51 4.01 3.92 2kq8A11 THR 20 H 0.08 0.68 0.26 -0.55 8.28 8.75 2kq8A11 THR 20 HA 0.10 0.25 0.98 -0.75 4.39 4.97 2kq8A11 THR 20 HB 0.36 0.00 -0.04 -0.04 4.32 4.60 2kq8A11 THR 20 HG23 0.18 -0.00 0.14 -0.04 1.22 1.50 2kq8A11 ASN 21 H -0.04 -0.13 0.32 -0.55 8.53 8.14 2kq8A11 ASN 21 HA -0.09 0.16 0.52 -0.75 4.76 4.60 2kq8A11 ASN 21 HB2 -0.12 0.14 -0.16 -0.04 2.88 2.70 2kq8A11 ASN 21 HB3 -0.41 -0.01 -0.02 -0.04 2.79 2.31 2kq8A11 ASN 21 HD21 -0.33 -0.01 -0.06 -0.04 7.03 6.59 2kq8A11 ASN 21 HD22 -0.13 0.01 0.05 -0.04 7.74 7.64 2kq8A11 TYR 22 H -0.02 -0.08 0.30 -0.55 8.29 7.94 2kq8A11 TYR 22 HA -0.08 0.15 0.36 -0.75 4.56 4.24 2kq8A11 TYR 22 HB2 -0.17 0.24 0.18 -0.04 3.06 3.26 2kq8A11 TYR 22 HB3 -0.19 -0.04 0.12 -0.04 2.98 2.83 2kq8A11 TYR 22 HD2 -0.16 0.01 0.13 -0.04 7.15 7.09 2kq8A11 TYR 22 HE2 -0.02 0.22 0.11 -0.04 6.85 7.12 2kq8A11 ARG 23 H -0.04 0.12 -0.84 -0.55 8.46 7.15 2kq8A11 ARG 23 HA -0.03 0.06 0.30 -0.75 4.34 3.91 2kq8A11 ARG 23 HB2 -0.03 0.05 -0.04 -0.04 1.90 1.84 2kq8A11 ARG 23 HB3 -0.02 0.03 0.02 -0.04 1.80 1.79 2kq8A11 ARG 23 HG2 -0.02 0.01 -0.07 -0.04 1.67 1.55 2kq8A11 ARG 23 HG3 -0.03 -0.11 -0.17 -0.04 1.67 1.32 2kq8A11 ARG 23 HD2 -0.02 0.03 -0.05 -0.04 3.22 3.13 2kq8A11 ARG 23 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.12 2kq8A11 ILE 24 H -0.03 0.06 -0.66 -0.55 8.25 7.07 2kq8A11 ILE 24 HA -0.00 0.09 0.41 -0.75 4.18 3.93 2kq8A11 ILE 24 HB 0.06 -0.00 0.10 -0.04 1.89 2.01 2kq8A11 ILE 24 HG12 0.00 -0.04 -0.02 -0.04 1.49 1.39 2kq8A11 ILE 24 HG13 0.03 0.03 -0.24 -0.04 1.21 0.98 2kq8A11 ILE 24 HG23 0.00 -0.00 -0.00 -0.04 0.93 0.89 2kq8A11 ILE 24 HD13 0.07 0.00 -0.03 -0.04 0.88 0.88 2kq8A11 ILE 25 H -0.14 0.54 -0.17 -0.55 8.25 7.92 2kq8A11 ILE 25 HA -0.80 0.14 0.76 -0.75 4.18 3.52 2kq8A11 ILE 25 HB -0.33 -0.04 0.08 -0.04 1.89 1.55 2kq8A11 ILE 25 HG12 -1.16 -0.00 -0.05 -0.04 1.49 0.24 2kq8A11 ILE 25 HG13 -0.24 0.05 0.03 -0.04 1.21 1.01 2kq8A11 ILE 25 HG23 -0.86 0.01 0.09 -0.04 0.93 0.13 2kq8A11 ILE 25 HD13 -0.28 -0.01 -0.03 -0.04 0.88 0.52 2kq8A11 GLY 26 H -0.24 0.24 0.15 -0.55 8.43 8.03 2kq8A11 GLY 26 HA2 -0.05 0.10 0.81 -0.51 4.01 4.36 2kq8A11 GLY 26 HA3 0.00 0.13 0.13 -0.51 4.01 3.77 2kq8A11 ALA 27 H -0.00 0.30 0.09 -0.55 8.40 8.24 2kq8A11 ALA 27 HA -0.00 -0.06 0.78 -0.75 4.34 4.31 2kq8A11 ALA 27 HB3 0.00 -0.00 0.24 -0.04 1.41 1.61 2kq8A11 LEU 28 H 0.03 0.25 0.01 -0.55 8.37 8.11 2kq8A11 LEU 28 HA 0.00 0.06 0.31 -0.75 4.35 3.96 2kq8A11 LEU 28 HB2 0.02 0.22 0.02 -0.04 1.64 1.85 2kq8A11 LEU 28 HB3 0.04 -0.02 -0.01 -0.04 1.64 1.61 2kq8A11 LEU 28 HG 0.01 -0.02 0.02 -0.04 1.64 1.61 2kq8A11 LEU 28 HD13 0.00 0.00 0.02 -0.04 0.93 0.92 2kq8A11 LEU 28 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 2kq8A11 PRO 29 HA 0.02 0.16 0.83 -0.51 4.44 4.93 2kq8A11 PRO 29 HB2 -0.01 -0.00 0.08 -0.04 2.28 2.30 2kq8A11 PRO 29 HB3 0.01 0.20 0.22 -0.04 2.02 2.40 2kq8A11 PRO 29 HG2 -0.07 0.04 0.16 -0.04 2.03 2.12 2kq8A11 PRO 29 HG3 -0.03 0.04 0.11 -0.04 2.03 2.11 2kq8A11 PRO 29 HD2 -0.03 0.14 0.18 -0.04 3.68 3.93 2kq8A11 PRO 29 HD3 -0.00 -0.05 0.21 -0.04 3.65 3.77 2kq8A11 GLN 30 H -0.05 0.12 0.07 -0.55 8.47 8.07 2kq8A11 GLN 30 HA -0.08 0.10 0.27 -0.75 4.36 3.90 2kq8A11 GLN 30 HB2 -0.02 0.08 0.11 -0.04 2.15 2.27 2kq8A11 GLN 30 HB3 -0.02 -0.03 -0.07 -0.04 2.02 1.86 2kq8A11 GLN 30 HG2 -0.01 0.01 -0.72 -0.04 2.40 1.63 2kq8A11 GLN 30 HG3 -0.03 0.03 -0.09 -0.04 2.39 2.26 2kq8A11 GLN 30 HE21 0.00 0.00 -0.05 -0.04 6.97 6.89 2kq8A11 GLN 30 HE22 -0.01 0.01 -0.09 -0.04 7.69 7.57 2kq8A11 GLY 31 H -0.04 -0.06 -0.65 -0.55 8.43 7.13 2kq8A11 GLY 31 HA2 0.06 -0.02 0.14 -0.51 4.01 3.68 2kq8A11 GLY 31 HA3 0.02 0.10 0.38 -0.51 4.01 3.99 2kq8A11 GLN 32 H -0.02 0.58 -0.28 -0.55 8.47 8.21 2kq8A11 GLN 32 HA -0.03 0.13 0.47 -0.75 4.36 4.18 2kq8A11 GLN 32 HB2 -0.02 0.04 -0.01 -0.04 2.15 2.12 2kq8A11 GLN 32 HB3 -0.02 -0.09 0.14 -0.04 2.02 2.01 2kq8A11 GLN 32 HG2 -0.02 0.02 0.02 -0.04 2.40 2.38 2kq8A11 GLN 32 HG3 -0.01 -0.02 -0.02 -0.04 2.39 2.30 2kq8A11 GLN 32 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.92 2kq8A11 GLN 32 HE22 -0.03 -0.04 -0.03 -0.04 7.69 7.55 2kq8A11 LYS 33 H -0.01 0.10 0.01 -0.55 8.42 7.96 2kq8A11 LYS 33 HA -0.01 0.25 0.83 -0.75 4.32 4.63 2kq8A11 LYS 33 HB2 -0.03 0.08 -0.19 -0.04 1.87 1.70 2kq8A11 LYS 33 HB3 -0.03 -0.13 0.15 -0.04 1.79 1.74 2kq8A11 LYS 33 HG2 -0.03 -0.02 -0.12 -0.04 1.46 1.24 2kq8A11 LYS 33 HG3 -0.02 0.05 0.03 -0.04 1.46 1.47 2kq8A11 LYS 33 HD2 -0.05 -0.05 0.01 -0.04 1.69 1.56 2kq8A11 LYS 33 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.57 2kq8A11 LYS 33 HE2 -0.03 0.02 -0.05 -0.04 2.99 2.89 2kq8A11 LYS 33 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.89 2kq8A11 VAL 34 H -0.01 0.09 0.18 -0.55 8.24 7.96 2kq8A11 VAL 34 HA 0.01 0.10 0.49 -0.75 4.13 3.97 2kq8A11 VAL 34 HB 0.02 0.04 0.25 -0.04 2.12 2.38 2kq8A11 VAL 34 HG13 0.07 -0.03 0.21 -0.04 0.97 1.18 2kq8A11 VAL 34 HG23 0.12 -0.01 -0.12 -0.04 0.95 0.90 2kq8A11 GLN 35 H 0.01 0.30 0.39 -0.55 8.47 8.62 2kq8A11 GLN 35 HA 0.02 0.07 0.61 -0.75 4.36 4.31 2kq8A11 GLN 35 HB2 0.02 0.13 -0.03 -0.04 2.15 2.23 2kq8A11 GLN 35 HB3 0.04 -0.11 0.14 -0.04 2.02 2.05 2kq8A11 GLN 35 HG2 0.05 -0.05 -0.06 -0.04 2.40 2.29 2kq8A11 GLN 35 HG3 0.03 -0.01 -0.75 -0.04 2.39 1.61 2kq8A11 GLN 35 HE21 0.02 0.09 -0.29 -0.04 6.97 6.75 2kq8A11 GLN 35 HE22 0.04 0.06 -0.10 -0.04 7.69 7.64 2kq8A11 VAL 36 H 0.03 0.10 0.10 -0.55 8.24 7.92 2kq8A11 VAL 36 HA 0.02 0.17 0.38 -0.75 4.13 3.94 2kq8A11 VAL 36 HB 0.05 -0.05 -0.11 -0.04 2.12 1.97 2kq8A11 VAL 36 HG13 0.05 -0.01 -0.10 -0.04 0.97 0.88 2kq8A11 VAL 36 HG23 0.05 0.01 -0.03 -0.04 0.95 0.93 2kq8A11 ILE 37 H 0.02 0.66 0.39 -0.55 8.25 8.77 2kq8A11 ILE 37 HA 0.02 0.19 0.92 -0.75 4.18 4.55 2kq8A11 ILE 37 HB 0.02 -0.08 0.21 -0.04 1.89 2.00 2kq8A11 ILE 37 HG12 0.00 -0.01 -0.01 -0.04 1.49 1.43 2kq8A11 ILE 37 HG13 0.00 0.07 -0.09 -0.04 1.21 1.16 2kq8A11 ILE 37 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.84 2kq8A11 ILE 37 HD13 -0.01 -0.02 -0.21 -0.04 0.88 0.60 2kq8A11 SER 38 H 0.05 0.15 0.33 -0.55 8.46 8.44 2kq8A11 SER 38 HA 0.04 0.14 0.53 -0.75 4.49 4.45 2kq8A11 SER 38 HB2 0.03 0.16 -0.11 -0.04 3.95 4.00 2kq8A11 SER 38 HB3 0.05 -0.05 -0.03 -0.04 3.93 3.87 2kq8A11 GLU 39 H 0.06 0.20 0.19 -0.55 8.60 8.50 2kq8A11 GLU 39 HA 0.11 0.19 1.03 -0.75 4.29 4.86 2kq8A11 GLU 39 HB2 0.06 0.01 0.03 -0.04 2.09 2.14 2kq8A11 GLU 39 HB3 0.09 -0.01 -0.05 -0.04 1.99 1.97 2kq8A11 GLU 39 HG2 0.09 0.03 -0.10 -0.04 2.34 2.32 2kq8A11 GLU 39 HG3 0.09 -0.04 -0.23 -0.04 2.34 2.12 2kq8A11 ASN 40 H 0.11 0.99 0.35 -0.55 8.53 9.44 2kq8A11 ASN 40 HA 0.03 -0.00 0.46 -0.75 4.76 4.49 2kq8A11 ASN 40 HB2 0.05 0.19 0.02 -0.04 2.88 3.10 2kq8A11 ASN 40 HB3 0.07 -0.00 -0.03 -0.04 2.79 2.79 2kq8A11 ASN 40 HD21 0.02 0.07 0.11 -0.04 7.03 7.19 2kq8A11 ASN 40 HD22 0.00 -0.00 0.03 -0.04 7.74 7.73 2kq8A11 SER 41 H -0.01 0.20 0.15 -0.55 8.46 8.26 2kq8A11 SER 41 HA -0.08 0.07 0.34 -0.75 4.49 4.07 2kq8A11 SER 41 HB2 -0.09 0.00 -0.10 -0.04 3.95 3.73 2kq8A11 SER 41 HB3 -0.13 0.22 0.01 -0.04 3.93 3.99 2kq8A11 GLY 42 H 0.01 0.04 -0.37 -0.55 8.43 7.56 2kq8A11 GLY 42 HA2 0.03 -0.01 0.32 -0.51 4.01 3.84 2kq8A11 GLY 42 HA3 -0.06 0.23 0.79 -0.51 4.01 4.46 2kq8A11 TRP 43 H 0.11 0.35 -0.38 -0.55 7.97 7.50 2kq8A11 TRP 43 HA 0.03 0.23 0.99 -0.75 4.62 5.12 2kq8A11 TRP 43 HB2 -0.10 0.10 0.03 -0.04 3.23 3.22 2kq8A11 TRP 43 HB3 0.05 -0.01 0.01 -0.04 3.23 3.25 2kq8A11 TRP 43 HD1 0.02 0.03 -0.32 -0.04 7.22 6.91 2kq8A11 TRP 43 HE1 0.02 -0.02 -0.12 -0.04 10.20 10.03 2kq8A11 TRP 43 HE3 -0.58 0.03 -0.06 -0.04 7.59 6.93 2kq8A11 TRP 43 HZ2 0.03 -0.02 -0.09 -0.04 7.44 7.32 2kq8A11 TRP 43 HZ3 -0.08 0.02 -0.04 -0.04 7.13 6.99 2kq8A11 TRP 43 HH2 0.07 -0.00 -0.04 -0.04 7.19 7.18 2kq8A11 SER 44 H 0.18 0.66 0.40 -0.55 8.46 9.16 2kq8A11 SER 44 HA 0.15 0.20 1.13 -0.75 4.49 5.22 2kq8A11 SER 44 HB2 0.12 -0.04 -0.17 -0.04 3.95 3.82 2kq8A11 SER 44 HB3 0.08 0.01 -0.06 -0.04 3.93 3.92 2kq8A11 LYS 45 H 0.10 0.78 0.42 -0.55 8.42 9.16 2kq8A11 LYS 45 HA 0.01 0.18 0.71 -0.75 4.32 4.46 2kq8A11 LYS 45 HB2 0.08 0.12 0.29 -0.04 1.87 2.32 2kq8A11 LYS 45 HB3 0.02 -0.05 0.13 -0.04 1.79 1.85 2kq8A11 LYS 45 HG2 0.07 -0.01 0.02 -0.04 1.46 1.50 2kq8A11 LYS 45 HG3 -0.03 0.04 0.06 -0.04 1.46 1.50 2kq8A11 LYS 45 HD2 0.29 -0.01 -0.02 -0.04 1.69 1.91 2kq8A11 LYS 45 HD3 0.21 0.07 -0.01 -0.04 1.68 1.91 2kq8A11 LYS 45 HE2 0.38 -0.00 -0.14 -0.04 2.99 3.19 2kq8A11 LYS 45 HE3 0.19 0.05 0.02 -0.04 2.99 3.21 2kq8A11 ILE 46 H -0.17 0.62 0.42 -0.55 8.25 8.57 2kq8A11 ILE 46 HA -0.04 0.27 0.79 -0.75 4.18 4.44 2kq8A11 ILE 46 HB -0.03 -0.01 -0.09 -0.04 1.89 1.71 2kq8A11 ILE 46 HG12 -0.22 0.08 -0.37 -0.04 1.49 0.94 2kq8A11 ILE 46 HG13 -0.17 -0.08 -0.30 -0.04 1.21 0.63 2kq8A11 ILE 46 HG23 -0.03 0.03 -0.52 -0.04 0.93 0.37 2kq8A11 ILE 46 HD13 -0.16 -0.00 -0.24 -0.04 0.88 0.44 2kq8A11 ASN 47 H -0.02 0.24 0.14 -0.55 8.53 8.35 2kq8A11 ASN 47 HA -0.03 0.33 1.04 -0.75 4.76 5.34 2kq8A11 ASN 47 HB2 -0.03 0.03 -0.04 -0.04 2.88 2.80 2kq8A11 ASN 47 HB3 -0.02 -0.01 0.14 -0.04 2.79 2.86 2kq8A11 ASN 47 HD21 -0.02 0.02 -0.21 -0.04 7.03 6.77 2kq8A11 ASN 47 HD22 -0.02 0.02 -0.32 -0.04 7.74 7.38 2kq8A11 TYR 48 H 0.06 0.71 0.09 -0.55 8.29 8.61 2kq8A11 TYR 48 HA -0.04 0.14 0.96 -0.75 4.56 4.87 2kq8A11 TYR 48 HB2 -0.07 -0.03 -0.11 -0.04 3.06 2.81 2kq8A11 TYR 48 HB3 -0.03 0.04 0.05 -0.04 2.98 3.00 2kq8A11 TYR 48 HD2 -0.02 0.00 -0.07 -0.04 7.15 7.02 2kq8A11 TYR 48 HE2 -0.01 0.08 -0.02 -0.04 6.85 6.86 2kq8A11 ASN 49 H -0.26 0.23 0.12 -0.55 8.53 8.08 2kq8A11 ASN 49 HA -0.18 0.06 0.31 -0.75 4.76 4.19 2kq8A11 ASN 49 HB2 -0.20 0.15 -0.28 -0.04 2.88 2.52 2kq8A11 ASN 49 HB3 -0.12 0.03 0.21 -0.04 2.79 2.87 2kq8A11 ASN 49 HD21 -0.12 0.02 0.01 -0.04 7.03 6.91 2kq8A11 ASN 49 HD22 -0.19 0.01 0.00 -0.04 7.74 7.52 2kq8A11 GLY 50 H -0.06 0.05 -0.38 -0.55 8.43 7.49 2kq8A11 GLY 50 HA2 -0.03 -0.00 0.22 -0.51 4.01 3.69 2kq8A11 GLY 50 HA3 -0.03 0.17 0.55 -0.51 4.01 4.19 2kq8A11 GLN 51 H 0.01 0.32 -0.59 -0.55 8.47 7.66 2kq8A11 GLN 51 HA 0.02 0.17 0.86 -0.75 4.36 4.66 2kq8A11 GLN 51 HB2 0.05 0.05 -0.05 -0.04 2.15 2.16 2kq8A11 GLN 51 HB3 0.10 0.03 -0.04 -0.04 2.02 2.06 2kq8A11 GLN 51 HG2 0.07 -0.01 0.01 -0.04 2.40 2.43 2kq8A11 GLN 51 HG3 0.06 -0.01 0.11 -0.04 2.39 2.51 2kq8A11 GLN 51 HE21 0.02 0.01 0.04 -0.04 6.97 6.99 2kq8A11 GLN 51 HE22 0.03 -0.02 0.07 -0.04 7.69 7.74 2kq8A11 THR 52 H 0.02 0.14 0.15 -0.55 8.28 8.04 2kq8A11 THR 52 HA -0.10 0.13 0.70 -0.75 4.39 4.36 2kq8A11 THR 52 HB -0.02 -0.02 0.14 -0.04 4.32 4.38 2kq8A11 THR 52 HG23 -0.26 0.01 -0.04 -0.04 1.22 0.89 2kq8A11 GLY 53 H -0.26 0.66 0.45 -0.55 8.43 8.72 2kq8A11 GLY 53 HA2 -0.67 0.16 0.92 -0.51 4.01 3.91 2kq8A11 GLY 53 HA3 -0.38 -0.01 0.25 -0.51 4.01 3.36 2kq8A11 TYR 54 H -1.47 0.19 0.20 -0.55 8.29 6.66 2kq8A11 TYR 54 HA -0.34 0.39 1.01 -0.75 4.56 4.86 2kq8A11 TYR 54 HB2 -1.01 -0.06 0.07 -0.04 3.06 2.02 2kq8A11 TYR 54 HB3 -0.64 -0.01 0.01 -0.04 2.98 2.29 2kq8A11 TYR 54 HD2 0.12 0.01 -0.10 -0.04 7.15 7.14 2kq8A11 TYR 54 HE2 0.17 0.00 -0.09 -0.04 6.85 6.89 2kq8A11 ILE 55 H -0.17 0.46 0.31 -0.55 8.25 8.29 2kq8A11 ILE 55 HA -0.45 0.07 0.71 -0.75 4.18 3.77 2kq8A11 ILE 55 HB -0.06 0.21 0.08 -0.04 1.89 2.08 2kq8A11 ILE 55 HG12 -0.05 -0.01 -0.13 -0.04 1.49 1.26 2kq8A11 ILE 55 HG13 -0.09 0.01 -0.04 -0.04 1.21 1.05 2kq8A11 ILE 55 HG23 -0.20 -0.04 -0.12 -0.04 0.93 0.53 2kq8A11 ILE 55 HD13 0.06 0.02 -0.24 -0.04 0.88 0.67 2kq8A11 GLY 56 H -0.05 0.16 0.09 -0.55 8.43 8.08 2kq8A11 GLY 56 HA2 0.52 0.24 0.73 -0.51 4.01 4.99 2kq8A11 GLY 56 HA3 0.29 0.01 0.37 -0.51 4.01 4.17 2kq8A11 THR 57 H 0.22 0.81 0.36 -0.55 8.28 9.11 2kq8A11 THR 57 HA 0.18 0.10 0.30 -0.75 4.39 4.21 2kq8A11 THR 57 HB 0.06 0.00 -0.00 -0.04 4.32 4.33 2kq8A11 THR 57 HG23 0.08 -0.00 -0.01 -0.04 1.22 1.25 2kq8A11 ARG 58 H 0.15 -0.01 -0.53 -0.55 8.46 7.52 2kq8A11 ARG 58 HA -0.18 0.19 0.59 -0.75 4.34 4.18 2kq8A11 ARG 58 HB2 0.08 0.00 0.12 -0.04 1.90 2.06 2kq8A11 ARG 58 HB3 0.04 0.00 0.08 -0.04 1.80 1.87 2kq8A11 ARG 58 HG2 0.20 -0.12 0.01 -0.04 1.67 1.71 2kq8A11 ARG 58 HG3 0.36 0.05 -0.12 -0.04 1.67 1.92 2kq8A11 ARG 58 HD2 0.20 0.01 -0.01 -0.04 3.22 3.38 2kq8A11 ARG 58 HD3 0.11 0.02 0.02 -0.04 3.22 3.32 2kq8A11 TYR 59 H 0.28 0.53 -0.36 -0.55 8.29 8.19 2kq8A11 TYR 59 HA 0.26 0.04 0.95 -0.75 4.56 5.05 2kq8A11 TYR 59 HB2 0.08 -0.12 0.04 -0.04 3.06 3.02 2kq8A11 TYR 59 HB3 0.06 0.18 -0.01 -0.04 2.98 3.18 2kq8A11 TYR 59 HD2 0.06 0.03 -0.12 -0.04 7.15 7.08 2kq8A11 TYR 59 HE2 0.04 0.07 0.06 -0.04 6.85 6.98 2kq8A11 LEU 60 H 0.24 0.24 0.15 -0.55 8.37 8.45 2kq8A11 LEU 60 HA 0.06 0.13 0.41 -0.75 4.35 4.20 2kq8A11 LEU 60 HB2 -0.20 0.00 -0.23 -0.04 1.64 1.18 2kq8A11 LEU 60 HB3 -0.12 0.00 -0.02 -0.04 1.64 1.46 2kq8A11 LEU 60 HG 0.19 0.28 -0.24 -0.04 1.64 1.83 2kq8A11 LEU 60 HD13 0.13 -0.01 -0.10 -0.04 0.93 0.91 2kq8A11 LEU 60 HD23 0.04 -0.02 0.04 -0.04 0.89 0.91 2kq8A11 SER 61 H -0.09 0.16 0.07 -0.55 8.46 8.06 2kq8A11 SER 61 HA -0.10 0.07 0.65 -0.75 4.49 4.35 2kq8A11 SER 61 HB2 -0.24 0.09 0.13 -0.04 3.95 3.89 2kq8A11 SER 61 HB3 -0.17 -0.03 0.04 -0.04 3.93 3.72 2kq8A11 LYS 62 H -0.13 0.11 0.20 -0.55 8.42 8.05 2kq8A11 LYS 62 HA -0.16 0.20 0.53 -0.75 4.32 4.14 2kq8A11 LYS 62 HB2 -0.17 0.05 0.03 -0.04 1.87 1.74 2kq8A11 LYS 62 HB3 -0.06 -0.04 0.13 -0.04 1.79 1.77 2kq8A11 LYS 62 HG2 -0.08 -0.04 0.02 -0.04 1.46 1.32 2kq8A11 LYS 62 HG3 0.01 0.17 0.05 -0.04 1.46 1.65 2kq8A11 LYS 62 HD2 -0.02 -0.00 -0.14 -0.04 1.69 1.49 2kq8A11 LYS 62 HD3 -0.02 -0.00 -0.46 -0.04 1.68 1.15 2kq8A11 LYS 62 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.92 2kq8A11 LYS 62 HE3 0.02 0.03 -0.07 -0.04 2.99 2.93 2kq8A11 LEU 63 H -0.07 0.04 0.13 -0.55 8.37 7.91 2kq8A11 LEU 63 HA -0.02 0.18 0.43 -0.75 4.35 4.19 2kq8A11 LEU 63 HB2 -0.03 0.01 0.11 -0.04 1.64 1.69 2kq8A11 LEU 63 HB3 -0.03 -0.02 0.06 -0.04 1.64 1.60 2kq8A11 LEU 63 HG -0.02 0.00 0.03 -0.04 1.64 1.61 2kq8A11 LEU 63 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 2kq8A11 LEU 63 HD23 -0.03 0.02 0.06 -0.04 0.89 0.90 2kq8A11 GLU 64 H -0.14 -0.10 -0.45 -0.55 8.60 7.36 2kq8A11 GLU 64 HA -0.05 0.17 0.21 -0.75 4.29 3.87 2kq8A11 GLU 64 HB2 -0.11 -0.07 0.04 -0.04 2.09 1.90 2kq8A11 GLU 64 HB3 -0.27 -0.04 0.07 -0.04 1.99 1.72 2kq8A11 GLU 64 HG2 -0.11 -0.05 0.06 -0.04 2.34 2.19 2kq8A11 GLU 64 HG3 -0.04 0.13 -0.00 -0.04 2.34 2.38 2kq8A11 HIS 65 H 0.06 0.79 -0.06 -0.55 8.41 8.65 2kq8A11 HIS 65 HA 0.02 0.11 0.44 -0.75 4.63 4.44 2kq8A11 HIS 65 HB2 0.03 0.09 -0.16 -0.04 3.26 3.18 2kq8A11 HIS 65 HB3 0.05 -0.18 0.12 -0.04 3.20 3.15 2kq8A11 HIS 65 HD2 -0.05 0.02 0.06 -0.04 6.97 6.95 2kq8A11 HIS 65 HE1 -0.06 -0.04 -0.02 -0.04 7.75 7.58 2kq8A11 HIS 66 H 0.22 0.07 0.08 -0.55 8.41 8.24 2kq8A11 HIS 66 HA 0.10 -0.01 0.38 -0.75 4.63 4.33 2kq8A11 HIS 66 HB2 0.09 -0.02 -0.17 -0.04 3.26 3.12 2kq8A11 HIS 66 HB3 0.11 0.29 0.06 -0.04 3.20 3.62 2kq8A11 HIS 66 HD2 0.11 0.05 -0.03 -0.04 6.97 7.05 2kq8A11 HIS 66 HE1 0.03 0.01 0.02 -0.04 7.75 7.77 2kq8A11 HIS 67 H -0.59 0.12 0.15 -0.55 8.41 7.54 2kq8A11 HIS 67 HA -0.18 -0.01 0.30 -0.75 4.63 3.99 2kq8A11 HIS 67 HB2 0.17 -0.04 -0.20 -0.04 3.26 3.16 2kq8A11 HIS 67 HB3 -0.02 0.27 -0.07 -0.04 3.20 3.34 2kq8A11 HIS 67 HD2 0.02 -0.02 0.04 -0.04 6.97 6.96 2kq8A11 HIS 67 HE1 -0.05 -0.02 0.02 -0.04 7.75 7.66 2kq8A11 HIS 68 H 0.03 -0.02 -0.52 -0.55 8.41 7.36 2kq8A11 HIS 68 HA -0.15 0.19 0.93 -0.75 4.63 4.85 2kq8A11 HIS 68 HB2 -0.07 -0.07 -0.07 -0.04 3.26 3.01 2kq8A11 HIS 68 HB3 -0.10 0.05 -0.05 -0.04 3.20 3.05 2kq8A11 HIS 68 HD2 -0.04 -0.02 -0.02 -0.04 6.97 6.84 2kq8A11 HIS 68 HE1 0.08 -0.02 -0.13 -0.04 7.75 7.63 2kq8A11 HIS 69 H -0.33 0.21 0.16 -0.55 8.41 7.91 2kq8A11 HIS 69 HA -0.13 0.18 0.89 -0.75 4.63 4.81 2kq8A11 HIS 69 HB2 -0.05 -0.01 0.03 -0.04 3.26 3.20 2kq8A11 HIS 69 HB3 -0.10 0.03 -0.11 -0.04 3.20 2.98 2kq8A11 HIS 69 HD2 0.02 -0.09 -0.26 -0.04 6.97 6.59 2kq8A11 HIS 69 HE1 -0.05 0.02 0.02 -0.04 7.75 7.68 2kq8A11 HIS 70 H 0.06 0.20 0.05 -0.55 8.41 8.18 2kq8A11 HIS 70 HA 0.02 0.28 0.70 -0.75 4.63 4.87 2kq8A11 HIS 70 HB2 0.02 -0.01 0.07 -0.04 3.26 3.30 2kq8A11 HIS 70 HB3 0.01 0.02 0.07 -0.04 3.20 3.26 2kq8A11 HIS 70 HD2 -0.04 0.23 -0.17 -0.04 6.97 6.94 2kq8A11 HIS 70 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.66