============================================================================= 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 5.902 14.806 -17.157 -99.200 -91.000 TYR 6 0.840 5.916 6.915 -12.663 -99.200 -91.000 TYR 22 0.840 6.268 -4.660 -9.247 -99.200 -91.000 TRP 43 1.040 6.011 5.103 -1.613 -99.200 -91.000 TRP6 43 1.020 7.841 3.774 -0.952 -99.200 -91.000 TYR 48 0.840 -4.008 -7.204 -0.798 -99.200 -91.000 TYR 54 0.840 5.981 -0.057 3.267 -99.200 -91.000 TYR 59 0.840 -0.264 5.576 -11.379 -99.200 -91.000 HIS 65 0.900 -16.242 0.137 -7.823 -99.200 -91.000 HIS 66 0.900 -22.442 -1.894 -7.622 -99.200 -91.000 HIS 67 0.900 -25.085 5.254 -1.399 -99.200 -91.000 HIS 68 0.900 -29.408 0.958 -3.454 -99.200 -91.000 HIS 69 0.900 -24.890 -3.949 0.484 -99.200 -91.000 HIS 70 0.900 -25.520 -8.084 -5.749 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kq8A20 MET 1 HA 0.05 -0.19 0.24 -0.75 4.52 3.87 2kq8A20 MET 1 HB2 0.04 0.01 0.05 -0.04 2.15 2.21 2kq8A20 MET 1 HB3 0.03 0.04 0.07 -0.04 2.03 2.13 2kq8A20 MET 1 HG2 0.04 0.04 -0.33 -0.04 2.63 2.34 2kq8A20 MET 1 HG3 0.07 -0.14 -0.00 -0.04 2.56 2.45 2kq8A20 MET 1 HE3 0.03 0.01 -0.06 -0.04 2.10 2.04 2kq8A20 ILE 2 H 0.04 -0.17 0.14 -0.55 8.25 7.71 2kq8A20 ILE 2 HA 0.02 0.24 0.83 -0.75 4.18 4.52 2kq8A20 ILE 2 HB 0.01 0.07 -0.13 -0.04 1.89 1.79 2kq8A20 ILE 2 HG12 -0.00 -0.02 -0.01 -0.04 1.49 1.42 2kq8A20 ILE 2 HG13 -0.00 0.00 0.02 -0.04 1.21 1.19 2kq8A20 ILE 2 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 2kq8A20 ILE 2 HD13 0.00 0.01 0.09 -0.04 0.88 0.94 2kq8A20 GLY 3 H 0.05 -0.24 0.13 -0.55 8.43 7.83 2kq8A20 GLY 3 HA2 0.05 0.10 0.32 -0.51 4.01 3.98 2kq8A20 GLY 3 HA3 0.03 0.13 0.41 -0.51 4.01 4.06 2kq8A20 ASP 4 H 0.11 0.08 0.13 -0.55 8.40 8.17 2kq8A20 ASP 4 HA 0.15 0.08 0.32 -0.75 4.63 4.42 2kq8A20 ASP 4 HB2 0.23 0.07 0.07 -0.04 2.71 3.03 2kq8A20 ASP 4 HB3 0.23 0.02 0.08 -0.04 2.70 3.00 2kq8A20 TYR 5 H 0.06 0.08 0.13 -0.55 8.29 8.00 2kq8A20 TYR 5 HA 0.00 -0.00 0.33 -0.75 4.56 4.14 2kq8A20 TYR 5 HB2 0.04 0.18 -0.11 -0.04 3.06 3.13 2kq8A20 TYR 5 HB3 0.01 0.01 0.13 -0.04 2.98 3.09 2kq8A20 TYR 5 HD2 0.01 -0.05 -0.12 -0.04 7.15 6.95 2kq8A20 TYR 5 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 2kq8A20 TYR 6 H 0.09 0.07 0.00 -0.55 8.29 7.91 2kq8A20 TYR 6 HA 0.19 0.20 0.84 -0.75 4.56 5.03 2kq8A20 TYR 6 HB2 0.29 0.00 -0.02 -0.04 3.06 3.29 2kq8A20 TYR 6 HB3 0.11 0.12 -0.04 -0.04 2.98 3.13 2kq8A20 TYR 6 HD2 0.06 -0.02 0.01 -0.04 7.15 7.16 2kq8A20 TYR 6 HE2 -0.00 -0.02 0.01 -0.04 6.85 6.79 2kq8A20 ILE 7 H 0.09 0.31 -0.14 -0.55 8.25 7.96 2kq8A20 ILE 7 HA -0.05 0.13 0.82 -0.75 4.18 4.32 2kq8A20 ILE 7 HB -0.05 0.02 -0.25 -0.04 1.89 1.56 2kq8A20 ILE 7 HG12 -0.01 -0.02 -0.03 -0.04 1.49 1.39 2kq8A20 ILE 7 HG13 -0.04 0.01 -0.18 -0.04 1.21 0.95 2kq8A20 ILE 7 HG23 0.06 0.01 -0.05 -0.04 0.93 0.90 2kq8A20 ILE 7 HD13 -0.04 0.00 0.03 -0.04 0.88 0.83 2kq8A20 ASN 8 H -0.50 0.34 0.13 -0.55 8.53 7.95 2kq8A20 ASN 8 HA -0.40 0.12 0.53 -0.75 4.76 4.26 2kq8A20 ASN 8 HB2 -0.10 0.06 0.02 -0.04 2.88 2.81 2kq8A20 ASN 8 HB3 -0.11 0.08 0.15 -0.04 2.79 2.87 2kq8A20 ASN 8 HD21 -0.07 0.00 0.01 -0.04 7.03 6.94 2kq8A20 ASN 8 HD22 -0.03 -0.03 -0.00 -0.04 7.74 7.64 2kq8A20 ALA 9 H -0.11 0.29 0.45 -0.55 8.40 8.48 2kq8A20 ALA 9 HA -0.04 0.03 0.35 -0.75 4.34 3.92 2kq8A20 ALA 9 HB3 -0.03 0.02 0.00 -0.04 1.41 1.36 2kq8A20 SER 10 H -0.01 0.14 0.06 -0.55 8.46 8.10 2kq8A20 SER 10 HA -0.01 0.22 0.83 -0.75 4.49 4.77 2kq8A20 SER 10 HB2 0.00 -0.01 0.13 -0.04 3.95 4.03 2kq8A20 SER 10 HB3 -0.01 0.04 0.04 -0.04 3.93 3.97 2kq8A20 ALA 11 H 0.01 0.39 -0.01 -0.55 8.40 8.25 2kq8A20 ALA 11 HA 0.05 0.16 0.72 -0.75 4.34 4.51 2kq8A20 ALA 11 HB3 0.15 0.02 -0.10 -0.04 1.41 1.45 2kq8A20 LEU 12 H 0.07 0.25 0.08 -0.55 8.37 8.22 2kq8A20 LEU 12 HA 0.08 0.15 0.88 -0.75 4.35 4.71 2kq8A20 LEU 12 HB2 0.03 -0.12 -0.03 -0.04 1.64 1.48 2kq8A20 LEU 12 HB3 0.03 0.08 -0.08 -0.04 1.64 1.63 2kq8A20 LEU 12 HG 0.02 -0.03 0.03 -0.04 1.64 1.62 2kq8A20 LEU 12 HD13 0.01 0.02 -0.05 -0.04 0.93 0.87 2kq8A20 LEU 12 HD23 0.03 0.02 0.08 -0.04 0.89 0.97 2kq8A20 ASN 13 H 0.10 0.23 0.02 -0.55 8.53 8.33 2kq8A20 ASN 13 HA -0.01 0.25 0.53 -0.75 4.76 4.77 2kq8A20 ASN 13 HB2 0.15 0.11 -0.05 -0.04 2.88 3.05 2kq8A20 ASN 13 HB3 0.04 -0.04 -0.07 -0.04 2.79 2.68 2kq8A20 ASN 13 HD21 -0.44 0.03 0.00 -0.04 7.03 6.58 2kq8A20 ASN 13 HD22 -0.27 0.54 0.18 -0.04 7.74 8.15 2kq8A20 VAL 14 H 0.02 0.13 -0.24 -0.55 8.24 7.60 2kq8A20 VAL 14 HA -0.06 -0.11 0.22 -0.75 4.13 3.44 2kq8A20 VAL 14 HB -0.00 -0.00 -0.02 -0.04 2.12 2.05 2kq8A20 VAL 14 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 2kq8A20 VAL 14 HG23 -0.04 0.02 0.06 -0.04 0.95 0.95 2kq8A20 ARG 15 H -0.00 0.10 -0.78 -0.55 8.46 7.22 2kq8A20 ARG 15 HA -0.01 0.32 0.93 -0.75 4.34 4.82 2kq8A20 ARG 15 HB2 0.00 0.03 0.07 -0.04 1.90 1.96 2kq8A20 ARG 15 HB3 0.00 0.08 0.07 -0.04 1.80 1.91 2kq8A20 ARG 15 HG2 0.01 -0.20 -0.19 -0.04 1.67 1.24 2kq8A20 ARG 15 HG3 0.01 0.02 -0.04 -0.04 1.67 1.61 2kq8A20 ARG 15 HD2 0.00 0.16 -0.10 -0.04 3.22 3.24 2kq8A20 ARG 15 HD3 0.01 -0.07 -0.10 -0.04 3.22 3.02 2kq8A20 SER 16 H -0.03 0.21 -0.62 -0.55 8.46 7.48 2kq8A20 SER 16 HA 0.02 0.22 0.01 -0.75 4.49 3.99 2kq8A20 SER 16 HB2 0.05 0.06 0.09 -0.04 3.95 4.11 2kq8A20 SER 16 HB3 -0.01 -0.04 -0.21 -0.04 3.93 3.63 2kq8A20 GLY 17 H -0.01 0.29 -0.34 -0.55 8.43 7.81 2kq8A20 GLY 17 HA2 -0.06 0.15 0.33 -0.51 4.01 3.92 2kq8A20 GLY 17 HA3 -0.09 -0.15 0.31 -0.51 4.01 3.58 2kq8A20 GLU 18 H -0.16 0.07 0.01 -0.55 8.60 7.97 2kq8A20 GLU 18 HA -0.46 0.14 0.65 -0.75 4.29 3.86 2kq8A20 GLU 18 HB2 -0.34 0.19 -0.22 -0.04 2.09 1.69 2kq8A20 GLU 18 HB3 -0.39 -0.08 -0.01 -0.04 1.99 1.47 2kq8A20 GLU 18 HG2 -0.28 -0.08 -0.19 -0.04 2.34 1.76 2kq8A20 GLU 18 HG3 -0.38 0.04 -0.01 -0.04 2.34 1.95 2kq8A20 GLY 19 H -0.24 0.33 0.08 -0.55 8.43 8.05 2kq8A20 GLY 19 HA2 -0.13 0.08 0.44 -0.51 4.01 3.89 2kq8A20 GLY 19 HA3 -0.12 -0.01 0.37 -0.51 4.01 3.74 2kq8A20 THR 20 H -0.37 0.16 0.18 -0.55 8.28 7.70 2kq8A20 THR 20 HA -0.10 0.11 0.56 -0.75 4.39 4.22 2kq8A20 THR 20 HB -0.35 0.08 0.22 -0.04 4.32 4.24 2kq8A20 THR 20 HG23 -0.06 0.01 0.01 -0.04 1.22 1.14 2kq8A20 ASN 21 H -0.14 0.45 0.08 -0.55 8.53 8.38 2kq8A20 ASN 21 HA -0.08 0.21 0.92 -0.75 4.76 5.05 2kq8A20 ASN 21 HB2 -0.11 0.02 0.10 -0.04 2.88 2.85 2kq8A20 ASN 21 HB3 -0.14 -0.03 0.20 -0.04 2.79 2.78 2kq8A20 ASN 21 HD21 -0.11 0.16 -0.04 -0.04 7.03 7.01 2kq8A20 ASN 21 HD22 -0.08 0.00 -0.08 -0.04 7.74 7.55 2kq8A20 TYR 22 H -0.12 0.31 -0.14 -0.55 8.29 7.79 2kq8A20 TYR 22 HA -0.12 0.41 0.70 -0.75 4.56 4.80 2kq8A20 TYR 22 HB2 -0.10 0.08 -0.35 -0.04 3.06 2.65 2kq8A20 TYR 22 HB3 -0.12 -0.25 -0.21 -0.04 2.98 2.36 2kq8A20 TYR 22 HD2 -0.08 0.14 -0.21 -0.04 7.15 6.96 2kq8A20 TYR 22 HE2 -0.05 0.03 -0.01 -0.04 6.85 6.77 2kq8A20 ARG 23 H -0.29 0.01 -0.26 -0.55 8.46 7.38 2kq8A20 ARG 23 HA -0.38 0.10 0.25 -0.75 4.34 3.55 2kq8A20 ARG 23 HB2 -0.14 -0.10 0.06 -0.04 1.90 1.68 2kq8A20 ARG 23 HB3 -0.14 0.07 -0.02 -0.04 1.80 1.67 2kq8A20 ARG 23 HG2 -0.30 -0.09 0.07 -0.04 1.67 1.31 2kq8A20 ARG 23 HG3 -0.14 0.03 0.02 -0.04 1.67 1.54 2kq8A20 ARG 23 HD2 -0.28 0.03 0.03 -0.04 3.22 2.97 2kq8A20 ARG 23 HD3 -0.17 0.02 0.02 -0.04 3.22 3.05 2kq8A20 ILE 24 H -0.11 -0.07 -0.12 -0.55 8.25 7.40 2kq8A20 ILE 24 HA -0.05 0.29 0.95 -0.75 4.18 4.62 2kq8A20 ILE 24 HB -0.03 -0.00 -0.10 -0.04 1.89 1.72 2kq8A20 ILE 24 HG12 -0.01 0.06 0.12 -0.04 1.49 1.62 2kq8A20 ILE 24 HG13 0.01 -0.01 0.00 -0.04 1.21 1.17 2kq8A20 ILE 24 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 2kq8A20 ILE 24 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.82 2kq8A20 ILE 25 H -0.12 -0.07 -0.14 -0.55 8.25 7.37 2kq8A20 ILE 25 HA -0.10 0.66 0.94 -0.75 4.18 4.92 2kq8A20 ILE 25 HB -0.40 -0.20 0.13 -0.04 1.89 1.38 2kq8A20 ILE 25 HG12 -1.26 0.01 -0.10 -0.04 1.49 0.10 2kq8A20 ILE 25 HG13 -0.27 -0.15 -0.08 -0.04 1.21 0.67 2kq8A20 ILE 25 HG23 -0.20 0.03 -0.14 -0.04 0.93 0.58 2kq8A20 ILE 25 HD13 -0.32 0.03 -0.21 -0.04 0.88 0.34 2kq8A20 GLY 26 H -0.18 0.18 -0.00 -0.55 8.43 7.88 2kq8A20 GLY 26 HA2 -0.10 0.10 0.29 -0.51 4.01 3.79 2kq8A20 GLY 26 HA3 -0.06 0.18 0.17 -0.51 4.01 3.79 2kq8A20 ALA 27 H -0.02 -0.05 -0.62 -0.55 8.40 7.16 2kq8A20 ALA 27 HA 0.02 0.31 0.33 -0.75 4.34 4.26 2kq8A20 ALA 27 HB3 0.06 -0.07 0.03 -0.04 1.41 1.39 2kq8A20 LEU 28 H 0.04 0.13 0.14 -0.55 8.37 8.13 2kq8A20 LEU 28 HA 0.03 0.18 0.93 -0.75 4.35 4.73 2kq8A20 LEU 28 HB2 0.03 0.07 -0.00 -0.04 1.64 1.70 2kq8A20 LEU 28 HB3 0.04 0.04 0.19 -0.04 1.64 1.87 2kq8A20 LEU 28 HG 0.04 -0.14 -0.05 -0.04 1.64 1.46 2kq8A20 LEU 28 HD13 0.04 0.02 -0.10 -0.04 0.93 0.84 2kq8A20 LEU 28 HD23 0.03 0.03 -0.35 -0.04 0.89 0.57 2kq8A20 PRO 29 HA 0.09 0.08 0.52 -0.51 4.44 4.62 2kq8A20 PRO 29 HB2 0.15 0.10 -0.01 -0.04 2.28 2.48 2kq8A20 PRO 29 HB3 0.08 0.03 0.04 -0.04 2.02 2.13 2kq8A20 PRO 29 HG2 0.07 -0.16 0.14 -0.04 2.03 2.04 2kq8A20 PRO 29 HG3 0.05 0.13 0.03 -0.04 2.03 2.20 2kq8A20 PRO 29 HD2 0.04 0.08 0.22 -0.04 3.68 3.98 2kq8A20 PRO 29 HD3 0.03 0.17 -0.23 -0.04 3.65 3.58 2kq8A20 GLN 30 H 0.05 -0.04 0.10 -0.55 8.47 8.04 2kq8A20 GLN 30 HA -0.02 0.28 0.89 -0.75 4.36 4.75 2kq8A20 GLN 30 HB2 -0.01 -0.12 0.12 -0.04 2.15 2.10 2kq8A20 GLN 30 HB3 -0.06 0.08 0.05 -0.04 2.02 2.04 2kq8A20 GLN 30 HG2 -0.04 -0.09 -0.22 -0.04 2.40 2.01 2kq8A20 GLN 30 HG3 -0.14 0.05 -0.00 -0.04 2.39 2.26 2kq8A20 GLN 30 HE21 -0.58 -0.08 0.01 -0.04 6.97 6.28 2kq8A20 GLN 30 HE22 -0.54 0.62 0.15 -0.04 7.69 7.88 2kq8A20 GLY 31 H 0.04 -0.02 0.13 -0.55 8.43 8.03 2kq8A20 GLY 31 HA2 0.05 0.01 0.31 -0.51 4.01 3.87 2kq8A20 GLY 31 HA3 0.02 0.30 0.67 -0.51 4.01 4.49 2kq8A20 GLN 32 H 0.01 0.01 -0.16 -0.55 8.47 7.79 2kq8A20 GLN 32 HA -0.01 0.16 0.34 -0.75 4.36 4.10 2kq8A20 GLN 32 HB2 -0.03 0.04 0.02 -0.04 2.15 2.14 2kq8A20 GLN 32 HB3 -0.01 -0.02 0.18 -0.04 2.02 2.14 2kq8A20 GLN 32 HG2 -0.02 0.02 0.03 -0.04 2.40 2.39 2kq8A20 GLN 32 HG3 -0.03 0.04 0.00 -0.04 2.39 2.36 2kq8A20 GLN 32 HE21 -0.04 0.01 -0.01 -0.04 6.97 6.90 2kq8A20 GLN 32 HE22 -0.04 0.02 -0.00 -0.04 7.69 7.63 2kq8A20 LYS 33 H 0.01 0.52 0.16 -0.55 8.42 8.55 2kq8A20 LYS 33 HA -0.06 0.10 0.35 -0.75 4.32 3.95 2kq8A20 LYS 33 HB2 0.05 -0.10 -0.39 -0.04 1.87 1.39 2kq8A20 LYS 33 HB3 -0.12 -0.01 -0.08 -0.04 1.79 1.54 2kq8A20 LYS 33 HG2 -0.14 -0.02 0.12 -0.04 1.46 1.38 2kq8A20 LYS 33 HG3 -0.04 0.19 0.24 -0.04 1.46 1.81 2kq8A20 LYS 33 HD2 0.06 -0.03 -0.02 -0.04 1.69 1.66 2kq8A20 LYS 33 HD3 -0.21 -0.04 -0.02 -0.04 1.68 1.36 2kq8A20 LYS 33 HE2 -0.08 -0.00 0.02 -0.04 2.99 2.89 2kq8A20 LYS 33 HE3 -0.02 0.03 0.03 -0.04 2.99 2.99 2kq8A20 VAL 34 H 0.08 -0.00 0.07 -0.55 8.24 7.83 2kq8A20 VAL 34 HA -0.01 0.25 0.92 -0.75 4.13 4.54 2kq8A20 VAL 34 HB 0.49 -0.08 0.02 -0.04 2.12 2.51 2kq8A20 VAL 34 HG13 0.13 0.01 0.03 -0.04 0.97 1.10 2kq8A20 VAL 34 HG23 0.11 0.12 -0.08 -0.04 0.95 1.07 2kq8A20 GLN 35 H 0.04 0.04 0.25 -0.55 8.47 8.26 2kq8A20 GLN 35 HA 0.02 0.03 0.42 -0.75 4.36 4.08 2kq8A20 GLN 35 HB2 0.01 0.28 -0.04 -0.04 2.15 2.35 2kq8A20 GLN 35 HB3 0.01 -0.04 0.16 -0.04 2.02 2.10 2kq8A20 GLN 35 HG2 -0.00 -0.01 0.02 -0.04 2.40 2.37 2kq8A20 GLN 35 HG3 -0.00 -0.14 -0.19 -0.04 2.39 2.01 2kq8A20 GLN 35 HE21 -0.02 0.01 -0.05 -0.04 6.97 6.87 2kq8A20 GLN 35 HE22 -0.02 -0.06 -0.10 -0.04 7.69 7.47 2kq8A20 VAL 36 H 0.02 0.13 0.14 -0.55 8.24 7.98 2kq8A20 VAL 36 HA 0.03 0.06 0.67 -0.75 4.13 4.14 2kq8A20 VAL 36 HB 0.03 0.01 -0.05 -0.04 2.12 2.06 2kq8A20 VAL 36 HG13 0.03 -0.00 -0.02 -0.04 0.97 0.93 2kq8A20 VAL 36 HG23 0.02 0.01 0.10 -0.04 0.95 1.03 2kq8A20 ILE 37 H 0.04 0.14 0.23 -0.55 8.25 8.11 2kq8A20 ILE 37 HA 0.03 0.20 0.99 -0.75 4.18 4.65 2kq8A20 ILE 37 HB 0.04 0.19 0.26 -0.04 1.89 2.34 2kq8A20 ILE 37 HG12 0.02 -0.01 0.00 -0.04 1.49 1.46 2kq8A20 ILE 37 HG13 0.02 0.02 -0.37 -0.04 1.21 0.84 2kq8A20 ILE 37 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 2kq8A20 ILE 37 HD13 0.02 0.06 0.14 -0.04 0.88 1.06 2kq8A20 SER 38 H 0.06 0.31 0.30 -0.55 8.46 8.58 2kq8A20 SER 38 HA 0.04 0.08 0.43 -0.75 4.49 4.30 2kq8A20 SER 38 HB2 0.06 0.01 0.05 -0.04 3.95 4.03 2kq8A20 SER 38 HB3 0.05 0.19 0.09 -0.04 3.93 4.21 2kq8A20 GLU 39 H 0.05 0.23 0.20 -0.55 8.60 8.53 2kq8A20 GLU 39 HA 0.08 0.10 1.09 -0.75 4.29 4.81 2kq8A20 GLU 39 HB2 0.04 -0.01 0.09 -0.04 2.09 2.17 2kq8A20 GLU 39 HB3 0.05 0.07 -0.03 -0.04 1.99 2.04 2kq8A20 GLU 39 HG2 0.06 0.00 -0.07 -0.04 2.34 2.29 2kq8A20 GLU 39 HG3 0.04 0.02 -0.03 -0.04 2.34 2.33 2kq8A20 ASN 40 H 0.10 0.32 0.35 -0.55 8.53 8.75 2kq8A20 ASN 40 HA 0.04 0.22 0.92 -0.75 4.76 5.18 2kq8A20 ASN 40 HB2 0.09 -0.09 0.01 -0.04 2.88 2.84 2kq8A20 ASN 40 HB3 0.02 -0.04 0.13 -0.04 2.79 2.86 2kq8A20 ASN 40 HD21 0.06 0.27 -0.44 -0.04 7.03 6.88 2kq8A20 ASN 40 HD22 0.08 -0.01 -0.24 -0.04 7.74 7.53 2kq8A20 SER 41 H 0.01 0.20 0.11 -0.55 8.46 8.23 2kq8A20 SER 41 HA 0.02 0.16 0.77 -0.75 4.49 4.68 2kq8A20 SER 41 HB2 -0.02 0.00 0.25 -0.04 3.95 4.14 2kq8A20 SER 41 HB3 -0.01 0.04 0.15 -0.04 3.93 4.06 2kq8A20 GLY 42 H 0.07 0.43 -0.10 -0.55 8.43 8.28 2kq8A20 GLY 42 HA2 0.07 0.01 0.32 -0.51 4.01 3.90 2kq8A20 GLY 42 HA3 -0.05 0.24 0.85 -0.51 4.01 4.54 2kq8A20 TRP 43 H 0.17 0.19 -0.13 -0.55 7.97 7.65 2kq8A20 TRP 43 HA 0.06 0.22 1.16 -0.75 4.62 5.31 2kq8A20 TRP 43 HB2 0.00 -0.01 -0.02 -0.04 3.23 3.15 2kq8A20 TRP 43 HB3 0.09 0.03 -0.05 -0.04 3.23 3.25 2kq8A20 TRP 43 HD1 0.04 0.20 -0.36 -0.04 7.22 7.06 2kq8A20 TRP 43 HE1 0.04 0.03 -0.11 -0.04 10.20 10.12 2kq8A20 TRP 43 HE3 -0.26 0.01 -0.09 -0.04 7.59 7.20 2kq8A20 TRP 43 HZ2 0.02 0.03 -0.07 -0.04 7.44 7.38 2kq8A20 TRP 43 HZ3 -0.24 0.03 -0.05 -0.04 7.13 6.83 2kq8A20 TRP 43 HH2 -0.01 0.04 -0.04 -0.04 7.19 7.14 2kq8A20 SER 44 H 0.19 0.72 0.35 -0.55 8.46 9.18 2kq8A20 SER 44 HA 0.16 0.08 1.15 -0.75 4.49 5.12 2kq8A20 SER 44 HB2 0.10 -0.04 0.02 -0.04 3.95 4.00 2kq8A20 SER 44 HB3 0.07 -0.01 0.09 -0.04 3.93 4.05 2kq8A20 LYS 45 H 0.16 0.29 0.19 -0.55 8.42 8.51 2kq8A20 LYS 45 HA 0.31 0.09 0.69 -0.75 4.32 4.65 2kq8A20 LYS 45 HB2 0.28 -0.04 0.01 -0.04 1.87 2.08 2kq8A20 LYS 45 HB3 0.15 0.01 0.13 -0.04 1.79 2.04 2kq8A20 LYS 45 HG2 0.12 -0.00 -0.25 -0.04 1.46 1.29 2kq8A20 LYS 45 HG3 0.36 0.03 -0.03 -0.04 1.46 1.77 2kq8A20 LYS 45 HD2 0.13 -0.01 -0.07 -0.04 1.69 1.70 2kq8A20 LYS 45 HD3 0.18 0.01 -0.08 -0.04 1.68 1.75 2kq8A20 LYS 45 HE2 0.36 0.01 -0.06 -0.04 2.99 3.25 2kq8A20 LYS 45 HE3 0.22 -0.04 -0.07 -0.04 2.99 3.06 2kq8A20 ILE 46 H -0.06 0.52 0.43 -0.55 8.25 8.59 2kq8A20 ILE 46 HA 0.02 0.14 0.93 -0.75 4.18 4.51 2kq8A20 ILE 46 HB 0.04 -0.00 -0.04 -0.04 1.89 1.85 2kq8A20 ILE 46 HG12 -0.04 0.11 -0.00 -0.04 1.49 1.51 2kq8A20 ILE 46 HG13 -0.07 -0.07 -0.10 -0.04 1.21 0.93 2kq8A20 ILE 46 HG23 0.04 -0.01 -0.30 -0.04 0.93 0.62 2kq8A20 ILE 46 HD13 -0.06 -0.02 -0.15 -0.04 0.88 0.61 2kq8A20 ASN 47 H 0.02 0.28 0.17 -0.55 8.53 8.44 2kq8A20 ASN 47 HA -0.04 0.21 1.03 -0.75 4.76 5.22 2kq8A20 ASN 47 HB2 -0.01 0.03 0.16 -0.04 2.88 3.02 2kq8A20 ASN 47 HB3 -0.02 -0.03 -0.08 -0.04 2.79 2.63 2kq8A20 ASN 47 HD21 0.00 -0.00 -0.11 -0.04 7.03 6.88 2kq8A20 ASN 47 HD22 0.01 0.01 -0.14 -0.04 7.74 7.58 2kq8A20 TYR 48 H 0.05 0.73 0.18 -0.55 8.29 8.70 2kq8A20 TYR 48 HA -0.04 0.19 0.93 -0.75 4.56 4.88 2kq8A20 TYR 48 HB2 -0.06 -0.01 -0.14 -0.04 3.06 2.81 2kq8A20 TYR 48 HB3 -0.06 0.01 0.06 -0.04 2.98 2.95 2kq8A20 TYR 48 HD2 -0.03 0.00 -0.14 -0.04 7.15 6.93 2kq8A20 TYR 48 HE2 -0.02 -0.04 -0.09 -0.04 6.85 6.66 2kq8A20 ASN 49 H -0.30 0.28 0.14 -0.55 8.53 8.10 2kq8A20 ASN 49 HA -0.17 0.08 0.33 -0.75 4.76 4.24 2kq8A20 ASN 49 HB2 -0.29 -0.05 -0.18 -0.04 2.88 2.33 2kq8A20 ASN 49 HB3 -0.02 0.11 0.05 -0.04 2.79 2.90 2kq8A20 ASN 49 HD21 -0.03 0.01 0.17 -0.04 7.03 7.13 2kq8A20 ASN 49 HD22 -0.04 0.01 0.05 -0.04 7.74 7.72 2kq8A20 GLY 50 H -0.06 0.08 -0.43 -0.55 8.43 7.47 2kq8A20 GLY 50 HA2 -0.03 0.00 0.22 -0.51 4.01 3.69 2kq8A20 GLY 50 HA3 -0.03 0.17 0.51 -0.51 4.01 4.15 2kq8A20 GLN 51 H -0.01 0.42 -0.52 -0.55 8.47 7.82 2kq8A20 GLN 51 HA -0.02 0.19 0.94 -0.75 4.36 4.71 2kq8A20 GLN 51 HB2 -0.03 0.01 0.01 -0.04 2.15 2.09 2kq8A20 GLN 51 HB3 -0.01 0.03 -0.03 -0.04 2.02 1.97 2kq8A20 GLN 51 HG2 0.04 0.28 0.06 -0.04 2.40 2.74 2kq8A20 GLN 51 HG3 0.01 -0.15 -0.14 -0.04 2.39 2.07 2kq8A20 GLN 51 HE21 0.00 -0.03 -0.09 -0.04 6.97 6.81 2kq8A20 GLN 51 HE22 -0.05 -0.10 -0.07 -0.04 7.69 7.43 2kq8A20 THR 52 H -0.05 0.17 0.15 -0.55 8.28 8.00 2kq8A20 THR 52 HA -0.13 0.13 0.82 -0.75 4.39 4.46 2kq8A20 THR 52 HB -0.08 -0.02 0.18 -0.04 4.32 4.36 2kq8A20 THR 52 HG23 -0.25 0.00 -0.10 -0.04 1.22 0.84 2kq8A20 GLY 53 H -0.26 0.64 0.42 -0.55 8.43 8.69 2kq8A20 GLY 53 HA2 -0.29 0.15 0.99 -0.51 4.01 4.36 2kq8A20 GLY 53 HA3 -0.20 0.01 0.25 -0.51 4.01 3.56 2kq8A20 TYR 54 H -0.21 0.16 0.20 -0.55 8.29 7.89 2kq8A20 TYR 54 HA -0.11 0.35 0.96 -0.75 4.56 5.00 2kq8A20 TYR 54 HB2 -0.62 -0.06 0.06 -0.04 3.06 2.40 2kq8A20 TYR 54 HB3 -0.24 -0.00 0.02 -0.04 2.98 2.72 2kq8A20 TYR 54 HD2 0.04 -0.01 -0.06 -0.04 7.15 7.07 2kq8A20 TYR 54 HE2 0.09 0.01 -0.09 -0.04 6.85 6.82 2kq8A20 ILE 55 H -0.07 0.45 0.30 -0.55 8.25 8.38 2kq8A20 ILE 55 HA -0.32 -0.05 0.88 -0.75 4.18 3.94 2kq8A20 ILE 55 HB -0.06 0.05 0.04 -0.04 1.89 1.88 2kq8A20 ILE 55 HG12 -0.05 0.31 -0.02 -0.04 1.49 1.69 2kq8A20 ILE 55 HG13 -0.04 0.00 0.06 -0.04 1.21 1.20 2kq8A20 ILE 55 HG23 -0.12 -0.01 -0.15 -0.04 0.93 0.61 2kq8A20 ILE 55 HD13 0.03 -0.04 -0.23 -0.04 0.88 0.61 2kq8A20 GLY 56 H -0.08 0.19 0.23 -0.55 8.43 8.23 2kq8A20 GLY 56 HA2 0.33 0.23 0.82 -0.51 4.01 4.89 2kq8A20 GLY 56 HA3 0.19 0.06 0.45 -0.51 4.01 4.20 2kq8A20 THR 57 H 0.25 0.60 0.28 -0.55 8.28 8.86 2kq8A20 THR 57 HA 0.11 0.09 0.32 -0.75 4.39 4.16 2kq8A20 THR 57 HB 0.11 -0.02 -0.04 -0.04 4.32 4.32 2kq8A20 THR 57 HG23 0.07 0.02 -0.01 -0.04 1.22 1.25 2kq8A20 ARG 58 H 0.17 0.08 -0.40 -0.55 8.46 7.76 2kq8A20 ARG 58 HA 0.03 0.10 0.42 -0.75 4.34 4.14 2kq8A20 ARG 58 HB2 0.18 -0.00 0.05 -0.04 1.90 2.08 2kq8A20 ARG 58 HB3 0.07 -0.03 0.12 -0.04 1.80 1.92 2kq8A20 ARG 58 HG2 0.02 0.02 0.04 -0.04 1.67 1.71 2kq8A20 ARG 58 HG3 0.08 -0.05 0.03 -0.04 1.67 1.69 2kq8A20 ARG 58 HD2 0.01 0.06 0.06 -0.04 3.22 3.30 2kq8A20 ARG 58 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 2kq8A20 TYR 59 H 0.21 0.53 -0.51 -0.55 8.29 7.97 2kq8A20 TYR 59 HA 0.04 0.17 0.75 -0.75 4.56 4.77 2kq8A20 TYR 59 HB2 0.05 0.00 0.10 -0.04 3.06 3.17 2kq8A20 TYR 59 HB3 0.03 -0.15 -0.04 -0.04 2.98 2.79 2kq8A20 TYR 59 HD2 0.08 -0.10 -0.26 -0.04 7.15 6.83 2kq8A20 TYR 59 HE2 0.15 0.04 -0.31 -0.04 6.85 6.70 2kq8A20 LEU 60 H 0.03 0.38 0.13 -0.55 8.37 8.37 2kq8A20 LEU 60 HA 0.07 -0.14 0.64 -0.75 4.35 4.17 2kq8A20 LEU 60 HB2 0.04 0.08 -0.14 -0.04 1.64 1.58 2kq8A20 LEU 60 HB3 0.05 0.03 0.06 -0.04 1.64 1.73 2kq8A20 LEU 60 HG 0.08 0.16 -0.45 -0.04 1.64 1.39 2kq8A20 LEU 60 HD13 0.05 0.01 -0.03 -0.04 0.93 0.92 2kq8A20 LEU 60 HD23 0.05 -0.04 0.14 -0.04 0.89 1.01 2kq8A20 SER 61 H 0.05 0.18 0.10 -0.55 8.46 8.24 2kq8A20 SER 61 HA 0.04 0.23 0.98 -0.75 4.49 4.99 2kq8A20 SER 61 HB2 0.06 -0.12 -0.03 -0.04 3.95 3.81 2kq8A20 SER 61 HB3 0.07 0.16 0.24 -0.04 3.93 4.37 2kq8A20 LYS 62 H 0.03 0.25 -0.02 -0.55 8.42 8.13 2kq8A20 LYS 62 HA 0.04 0.19 0.95 -0.75 4.32 4.74 2kq8A20 LYS 62 HB2 0.02 -0.01 -0.08 -0.04 1.87 1.75 2kq8A20 LYS 62 HB3 0.02 0.04 0.20 -0.04 1.79 2.01 2kq8A20 LYS 62 HG2 0.02 0.01 -0.02 -0.04 1.46 1.44 2kq8A20 LYS 62 HG3 0.02 0.00 -0.02 -0.04 1.46 1.42 2kq8A20 LYS 62 HD2 0.02 0.01 -0.07 -0.04 1.69 1.60 2kq8A20 LYS 62 HD3 0.03 0.01 -0.22 -0.04 1.68 1.46 2kq8A20 LYS 62 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.91 2kq8A20 LYS 62 HE3 0.02 0.02 -0.07 -0.04 2.99 2.91 2kq8A20 LEU 63 H 0.07 0.09 -0.04 -0.55 8.37 7.95 2kq8A20 LEU 63 HA 0.05 0.23 0.84 -0.75 4.35 4.72 2kq8A20 LEU 63 HB2 0.07 -0.06 -0.24 -0.04 1.64 1.37 2kq8A20 LEU 63 HB3 0.17 -0.05 -0.04 -0.04 1.64 1.68 2kq8A20 LEU 63 HG 0.04 -0.03 -0.07 -0.04 1.64 1.54 2kq8A20 LEU 63 HD13 0.11 -0.00 -0.25 -0.04 0.93 0.75 2kq8A20 LEU 63 HD23 0.03 0.02 0.04 -0.04 0.89 0.93 2kq8A20 GLU 64 H 0.09 0.01 0.13 -0.55 8.60 8.28 2kq8A20 GLU 64 HA 0.00 0.05 0.42 -0.75 4.29 4.00 2kq8A20 GLU 64 HB2 0.03 -0.05 0.04 -0.04 2.09 2.07 2kq8A20 GLU 64 HB3 0.05 0.15 0.37 -0.04 1.99 2.52 2kq8A20 GLU 64 HG2 0.01 0.08 -0.12 -0.04 2.34 2.28 2kq8A20 GLU 64 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 2kq8A20 HIS 65 H -0.03 0.06 0.06 -0.55 8.41 7.95 2kq8A20 HIS 65 HA 0.07 0.16 0.57 -0.75 4.63 4.68 2kq8A20 HIS 65 HB2 0.12 -0.01 0.01 -0.04 3.26 3.33 2kq8A20 HIS 65 HB3 0.06 0.01 -0.03 -0.04 3.20 3.19 2kq8A20 HIS 65 HD2 0.04 -0.04 0.04 -0.04 6.97 6.96 2kq8A20 HIS 65 HE1 0.00 -0.00 -0.05 -0.04 7.75 7.65 2kq8A20 HIS 66 H 0.17 0.06 0.10 -0.55 8.41 8.19 2kq8A20 HIS 66 HA 0.08 -0.10 0.44 -0.75 4.63 4.30 2kq8A20 HIS 66 HB2 -0.02 0.12 -0.03 -0.04 3.26 3.30 2kq8A20 HIS 66 HB3 0.02 0.12 0.09 -0.04 3.20 3.38 2kq8A20 HIS 66 HD2 0.15 -0.06 -0.07 -0.04 6.97 6.95 2kq8A20 HIS 66 HE1 -0.10 -0.04 0.01 -0.04 7.75 7.57 2kq8A20 HIS 67 H 0.09 0.02 0.14 -0.55 8.41 8.12 2kq8A20 HIS 67 HA 0.00 0.22 0.71 -0.75 4.63 4.80 2kq8A20 HIS 67 HB2 -0.04 0.03 0.09 -0.04 3.26 3.30 2kq8A20 HIS 67 HB3 -0.11 -0.06 0.08 -0.04 3.20 3.06 2kq8A20 HIS 67 HD2 -0.03 0.05 0.02 -0.04 6.97 6.97 2kq8A20 HIS 67 HE1 -0.09 -0.01 -0.02 -0.04 7.75 7.59 2kq8A20 HIS 68 H 0.13 -0.04 0.08 -0.55 8.41 8.03 2kq8A20 HIS 68 HA 0.09 0.18 0.77 -0.75 4.63 4.92 2kq8A20 HIS 68 HB2 0.02 -0.05 0.11 -0.04 3.26 3.30 2kq8A20 HIS 68 HB3 0.03 0.01 -0.09 -0.04 3.20 3.11 2kq8A20 HIS 68 HD2 0.04 0.00 0.02 -0.04 6.97 6.99 2kq8A20 HIS 68 HE1 0.04 0.00 -0.01 -0.04 7.75 7.73 2kq8A20 HIS 69 H 0.24 0.19 -0.03 -0.55 8.41 8.27 2kq8A20 HIS 69 HA 0.09 0.20 0.89 -0.75 4.63 5.06 2kq8A20 HIS 69 HB2 0.03 0.00 0.07 -0.04 3.26 3.33 2kq8A20 HIS 69 HB3 0.03 0.10 -0.11 -0.04 3.20 3.18 2kq8A20 HIS 69 HD2 0.05 -0.00 0.06 -0.04 6.97 7.04 2kq8A20 HIS 69 HE1 0.03 0.01 0.02 -0.04 7.75 7.77 2kq8A20 HIS 70 H -0.02 0.23 -0.26 -0.55 8.41 7.82 2kq8A20 HIS 70 HA 0.00 0.05 0.13 -0.75 4.63 4.06 2kq8A20 HIS 70 HB2 -0.08 0.33 0.26 -0.04 3.26 3.73 2kq8A20 HIS 70 HB3 -0.05 -0.00 0.10 -0.04 3.20 3.20 2kq8A20 HIS 70 HD2 0.02 -0.00 -0.00 -0.04 6.97 6.94 2kq8A20 HIS 70 HE1 0.00 0.00 -0.05 -0.04 7.75 7.67