============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 3 0.840 -4.938 4.776 -2.672 -99.200 -91.000 HIS 4 0.900 -8.488 4.441 5.836 -99.200 -91.000 PHE 10 1.000 -15.014 -10.188 8.728 -99.200 -91.000 TYR 12 0.840 -23.135 -8.173 14.278 -99.200 -91.000 TYR 15 0.840 -21.280 -13.250 26.847 -99.200 -91.000 TYR 25 0.840 -21.447 5.717 18.558 -99.200 -91.000 TYR 26 0.840 -14.816 2.029 14.996 -99.200 -91.000 PHE 39 1.000 -21.238 0.195 21.986 -99.200 -91.000 HIS 45 0.900 -8.761 -4.638 25.456 -99.200 -91.000 TRP 55 1.040 -26.948 -5.080 24.003 -99.200 -91.000 TRP6 55 1.020 -24.702 -4.345 23.890 -99.200 -91.000 TYR 59 0.840 -24.740 0.368 26.787 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q8rG1 GLY 1 HA2 -0.06 -0.01 0.18 -0.51 4.01 3.62 2q8rG1 GLY 1 HA3 -0.07 -0.04 0.17 -0.51 4.01 3.55 2q8rG1 PRO 2 HA -0.25 0.12 0.28 -0.51 4.44 4.08 2q8rG1 PRO 2 HB2 -0.48 0.03 0.04 -0.04 2.28 1.83 2q8rG1 PRO 2 HB3 -0.26 0.01 0.10 -0.04 2.02 1.83 2q8rG1 PRO 2 HG2 -1.68 0.03 0.02 -0.04 2.03 0.36 2q8rG1 PRO 2 HG3 -0.41 0.03 0.06 -0.04 2.03 1.67 2q8rG1 PRO 2 HD2 -0.37 0.10 0.14 -0.04 3.68 3.51 2q8rG1 PRO 2 HD3 -0.22 0.12 0.17 -0.04 3.65 3.68 2q8rG1 TYR 3 H -0.33 0.11 -0.32 -0.55 8.29 7.20 2q8rG1 TYR 3 HA -0.08 0.19 0.70 -0.75 4.56 4.61 2q8rG1 TYR 3 HB2 -0.01 0.00 0.01 -0.04 3.06 3.03 2q8rG1 TYR 3 HB3 -0.02 -0.01 0.11 -0.04 2.98 3.02 2q8rG1 TYR 3 HD2 -0.02 0.06 -0.10 -0.04 7.15 7.06 2q8rG1 TYR 3 HE2 -0.01 0.00 -0.04 -0.04 6.85 6.76 2q8rG1 HIS 4 H -0.16 0.24 -0.21 -0.55 8.41 7.75 2q8rG1 HIS 4 HA 0.04 0.04 0.46 -0.75 4.63 4.41 2q8rG1 HIS 4 HB2 -0.00 0.00 0.11 -0.04 3.26 3.33 2q8rG1 HIS 4 HB3 -0.01 0.02 0.11 -0.04 3.20 3.27 2q8rG1 HIS 4 HD2 -0.05 0.39 0.12 -0.04 6.97 7.38 2q8rG1 HIS 4 HE1 -0.03 -0.13 -0.06 -0.04 7.75 7.48 2q8rG1 PRO 5 HA 0.06 0.10 0.58 -0.51 4.44 4.66 2q8rG1 PRO 5 HB2 0.08 0.02 -0.02 -0.04 2.28 2.32 2q8rG1 PRO 5 HB3 0.07 0.02 0.11 -0.04 2.02 2.18 2q8rG1 PRO 5 HG2 0.08 -0.01 -0.03 -0.04 2.03 2.04 2q8rG1 PRO 5 HG3 0.07 0.01 0.04 -0.04 2.03 2.11 2q8rG1 PRO 5 HD2 0.14 0.06 0.23 -0.04 3.68 4.06 2q8rG1 PRO 5 HD3 0.09 0.16 0.20 -0.04 3.65 4.05 2q8rG1 SER 6 H 0.07 0.18 0.15 -0.55 8.46 8.32 2q8rG1 SER 6 HA 0.12 0.18 0.87 -0.75 4.49 4.91 2q8rG1 SER 6 HB2 0.04 -0.03 0.02 -0.04 3.95 3.95 2q8rG1 SER 6 HB3 0.06 -0.03 0.01 -0.04 3.93 3.92 2q8rG1 GLU 7 H 0.06 0.15 0.11 -0.55 8.60 8.37 2q8rG1 GLU 7 HA 0.05 0.09 0.58 -0.75 4.29 4.24 2q8rG1 GLU 7 HB2 0.21 -0.02 0.11 -0.04 2.09 2.35 2q8rG1 GLU 7 HB3 0.14 0.01 -0.07 -0.04 1.99 2.03 2q8rG1 GLU 7 HG2 0.13 0.01 -0.03 -0.04 2.34 2.41 2q8rG1 GLU 7 HG3 0.07 0.03 -0.03 -0.04 2.34 2.37 2q8rG1 CYS 8 H -0.07 0.23 0.23 -0.55 8.50 8.34 2q8rG1 CYS 8 HA -0.12 0.17 0.88 -0.75 4.58 4.75 2q8rG1 CYS 8 HB2 -0.39 -0.01 0.01 -0.04 2.97 2.54 2q8rG1 CYS 8 HB3 -0.39 0.03 0.02 -0.04 2.97 2.59 2q8rG1 CYS 9 H -0.24 0.27 0.08 -0.55 8.50 8.06 2q8rG1 CYS 9 HA -0.23 0.09 0.76 -0.75 4.58 4.44 2q8rG1 CYS 9 HB2 -0.07 0.11 -0.04 -0.04 2.97 2.93 2q8rG1 CYS 9 HB3 -0.12 0.08 -0.13 -0.04 2.97 2.76 2q8rG1 PHE 10 H -0.11 0.08 0.20 -0.55 8.34 7.95 2q8rG1 PHE 10 HA -0.12 0.21 0.87 -0.75 4.62 4.83 2q8rG1 PHE 10 HB2 -0.04 -0.02 0.07 -0.04 3.15 3.12 2q8rG1 PHE 10 HB3 -0.05 0.02 0.03 -0.04 3.06 3.01 2q8rG1 PHE 10 HD2 -0.03 0.02 0.00 -0.04 7.28 7.23 2q8rG1 PHE 10 HE2 -0.00 -0.00 -0.03 -0.04 7.38 7.31 2q8rG1 PHE 10 HZ 0.01 0.01 -0.04 -0.04 7.32 7.26 2q8rG1 THR 11 H -0.04 0.09 0.18 -0.55 8.28 7.96 2q8rG1 THR 11 HA -0.16 0.20 0.71 -0.75 4.39 4.38 2q8rG1 THR 11 HB 0.02 0.06 0.06 -0.04 4.32 4.42 2q8rG1 THR 11 HG23 0.03 0.00 -0.14 -0.04 1.22 1.07 2q8rG1 TYR 12 H -0.01 0.20 0.08 -0.55 8.29 8.01 2q8rG1 TYR 12 HA 0.06 0.22 0.80 -0.75 4.56 4.89 2q8rG1 TYR 12 HB2 0.05 0.00 -0.02 -0.04 3.06 3.04 2q8rG1 TYR 12 HB3 0.05 -0.05 0.01 -0.04 2.98 2.95 2q8rG1 TYR 12 HD2 0.00 -0.02 -0.28 -0.04 7.15 6.82 2q8rG1 TYR 12 HE2 -0.03 0.08 -0.03 -0.04 6.85 6.83 2q8rG1 THR 13 H 0.26 0.62 0.26 -0.55 8.28 8.87 2q8rG1 THR 13 HA 0.20 0.06 0.65 -0.75 4.39 4.55 2q8rG1 THR 13 HB 0.24 0.04 0.15 -0.04 4.32 4.71 2q8rG1 THR 13 HG23 0.41 0.04 -0.05 -0.04 1.22 1.58 2q8rG1 THR 14 H 0.07 0.14 0.18 -0.55 8.28 8.12 2q8rG1 THR 14 HA 0.12 0.19 0.81 -0.75 4.39 4.75 2q8rG1 THR 14 HB -0.11 -0.00 0.16 -0.04 4.32 4.32 2q8rG1 THR 14 HG23 0.02 0.02 -0.02 -0.04 1.22 1.21 2q8rG1 TYR 15 H 0.20 0.04 -0.05 -0.55 8.29 7.92 2q8rG1 TYR 15 HA -0.11 0.15 0.72 -0.75 4.56 4.56 2q8rG1 TYR 15 HB2 -0.01 -0.04 0.08 -0.04 3.06 3.05 2q8rG1 TYR 15 HB3 -0.09 0.11 -0.09 -0.04 2.98 2.87 2q8rG1 TYR 15 HD2 -0.01 -0.01 0.02 -0.04 7.15 7.11 2q8rG1 TYR 15 HE2 0.00 0.02 -0.01 -0.04 6.85 6.83 2q8rG1 LYS 16 H -0.42 0.16 0.08 -0.55 8.42 7.69 2q8rG1 LYS 16 HA -2.64 -0.01 0.38 -0.75 4.32 1.30 2q8rG1 LYS 16 HB2 -1.37 -0.02 0.07 -0.04 1.87 0.51 2q8rG1 LYS 16 HB3 -0.58 -0.01 0.10 -0.04 1.79 1.26 2q8rG1 LYS 16 HG2 -0.49 0.06 -0.36 -0.04 1.46 0.63 2q8rG1 LYS 16 HG3 -1.30 -0.00 -0.08 -0.04 1.46 0.03 2q8rG1 LYS 16 HD2 -0.47 -0.05 -0.01 -0.04 1.69 1.11 2q8rG1 LYS 16 HD3 -0.29 0.00 -0.04 -0.04 1.68 1.31 2q8rG1 LYS 16 HE2 -0.35 0.02 -0.04 -0.04 2.99 2.59 2q8rG1 LYS 16 HE3 -0.11 -0.01 -0.02 -0.04 2.99 2.81 2q8rG1 ILE 17 H -0.80 0.07 0.11 -0.55 8.25 7.08 2q8rG1 ILE 17 HA -0.09 0.10 0.34 -0.75 4.18 3.77 2q8rG1 ILE 17 HB 0.04 -0.04 0.02 -0.04 1.89 1.88 2q8rG1 ILE 17 HG12 0.13 -0.00 -0.03 -0.04 1.49 1.55 2q8rG1 ILE 17 HG13 0.16 0.07 0.06 -0.04 1.21 1.46 2q8rG1 ILE 17 HG23 0.00 0.04 -0.17 -0.04 0.93 0.76 2q8rG1 ILE 17 HD13 0.31 -0.01 -0.05 -0.04 0.88 1.09 2q8rG1 PRO 18 HA -0.03 0.03 0.47 -0.51 4.44 4.40 2q8rG1 PRO 18 HB2 -0.04 -0.07 0.08 -0.04 2.28 2.21 2q8rG1 PRO 18 HB3 -0.04 0.03 0.09 -0.04 2.02 2.06 2q8rG1 PRO 18 HG2 -0.04 0.03 0.08 -0.04 2.03 2.06 2q8rG1 PRO 18 HG3 -0.06 0.08 0.09 -0.04 2.03 2.10 2q8rG1 PRO 18 HD2 -0.04 0.04 0.18 -0.04 3.68 3.81 2q8rG1 PRO 18 HD3 -0.08 0.28 0.23 -0.04 3.65 4.03 2q8rG1 ARG 19 H -0.03 0.14 0.18 -0.55 8.46 8.20 2q8rG1 ARG 19 HA -0.52 0.11 0.25 -0.75 4.34 3.43 2q8rG1 ARG 19 HB2 -0.23 0.02 0.12 -0.04 1.90 1.77 2q8rG1 ARG 19 HB3 -0.11 -0.05 0.11 -0.04 1.80 1.71 2q8rG1 ARG 19 HG2 -0.16 0.01 -0.02 -0.04 1.67 1.47 2q8rG1 ARG 19 HG3 -0.19 0.04 -0.15 -0.04 1.67 1.33 2q8rG1 ARG 19 HD2 -0.68 -0.04 0.07 -0.04 3.22 2.53 2q8rG1 ARG 19 HD3 -1.23 -0.03 0.00 -0.04 3.22 1.93 2q8rG1 GLN 20 H -0.07 0.01 -0.23 -0.55 8.47 7.63 2q8rG1 GLN 20 HA -0.06 0.12 0.34 -0.75 4.36 4.01 2q8rG1 GLN 20 HB2 -0.04 -0.04 0.07 -0.04 2.15 2.10 2q8rG1 GLN 20 HB3 -0.03 -0.01 -0.05 -0.04 2.02 1.88 2q8rG1 GLN 20 HG2 -0.02 0.03 -0.03 -0.04 2.40 2.33 2q8rG1 GLN 20 HG3 -0.03 0.03 0.07 -0.04 2.39 2.42 2q8rG1 GLN 20 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 2q8rG1 GLN 20 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 2q8rG1 ARG 21 H -0.06 0.40 -0.43 -0.55 8.46 7.80 2q8rG1 ARG 21 HA -0.02 0.05 0.44 -0.75 4.34 4.06 2q8rG1 ARG 21 HB2 -0.02 0.18 -0.04 -0.04 1.90 1.98 2q8rG1 ARG 21 HB3 0.01 -0.18 0.06 -0.04 1.80 1.66 2q8rG1 ARG 21 HG2 -0.01 -0.02 -0.01 -0.04 1.67 1.60 2q8rG1 ARG 21 HG3 -0.03 -0.03 -0.01 -0.04 1.67 1.56 2q8rG1 ARG 21 HD2 -0.01 0.03 0.00 -0.04 3.22 3.21 2q8rG1 ARG 21 HD3 0.02 -0.06 -0.00 -0.04 3.22 3.14 2q8rG1 ILE 22 H -0.09 0.52 -0.26 -0.55 8.25 7.87 2q8rG1 ILE 22 HA 0.03 0.02 0.47 -0.75 4.18 3.95 2q8rG1 ILE 22 HB -0.20 0.14 0.13 -0.04 1.89 1.91 2q8rG1 ILE 22 HG12 -0.09 -0.05 -0.13 -0.04 1.49 1.18 2q8rG1 ILE 22 HG13 -0.14 -0.01 -0.15 -0.04 1.21 0.87 2q8rG1 ILE 22 HG23 0.13 -0.01 -0.14 -0.04 0.93 0.87 2q8rG1 ILE 22 HD13 -0.59 -0.03 -0.11 -0.04 0.88 0.11 2q8rG1 MET 23 H 0.09 0.72 0.49 -0.55 8.47 9.22 2q8rG1 MET 23 HA 0.03 0.20 0.92 -0.75 4.52 4.93 2q8rG1 MET 23 HB2 0.05 0.03 -0.11 -0.04 2.15 2.08 2q8rG1 MET 23 HB3 0.03 -0.04 -0.02 -0.04 2.03 1.97 2q8rG1 MET 23 HG2 0.02 -0.02 -0.25 -0.04 2.63 2.33 2q8rG1 MET 23 HG3 0.01 0.01 -0.25 -0.04 2.56 2.30 2q8rG1 MET 23 HE3 -0.00 0.04 -0.24 -0.04 2.10 1.85 2q8rG1 ASP 24 H 0.18 0.30 0.32 -0.55 8.40 8.65 2q8rG1 ASP 24 HA 0.16 0.12 0.51 -0.75 4.63 4.66 2q8rG1 ASP 24 HB2 0.06 0.10 -0.42 -0.04 2.71 2.41 2q8rG1 ASP 24 HB3 0.09 -0.07 -0.10 -0.04 2.70 2.58 2q8rG1 TYR 25 H -0.03 0.34 0.26 -0.55 8.29 8.31 2q8rG1 TYR 25 HA -0.06 0.25 0.74 -0.75 4.56 4.73 2q8rG1 TYR 25 HB2 -0.59 0.01 0.01 -0.04 3.06 2.46 2q8rG1 TYR 25 HB3 -0.06 -0.01 -0.16 -0.04 2.98 2.71 2q8rG1 TYR 25 HD2 -0.07 -0.02 -0.20 -0.04 7.15 6.83 2q8rG1 TYR 25 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.73 2q8rG1 TYR 26 H -0.23 0.55 0.33 -0.55 8.29 8.39 2q8rG1 TYR 26 HA -0.33 0.12 0.43 -0.75 4.56 4.03 2q8rG1 TYR 26 HB2 -0.10 0.05 0.15 -0.04 3.06 3.11 2q8rG1 TYR 26 HB3 -0.15 0.08 0.03 -0.04 2.98 2.90 2q8rG1 TYR 26 HD2 -0.04 0.12 -0.30 -0.04 7.15 6.89 2q8rG1 TYR 26 HE2 -0.01 -0.00 -0.14 -0.04 6.85 6.66 2q8rG1 GLU 27 H 0.10 0.18 0.17 -0.55 8.60 8.50 2q8rG1 GLU 27 HA -0.02 0.21 0.98 -0.75 4.29 4.70 2q8rG1 GLU 27 HB2 0.05 -0.01 0.10 -0.04 2.09 2.20 2q8rG1 GLU 27 HB3 0.02 0.07 0.10 -0.04 1.99 2.14 2q8rG1 GLU 27 HG2 0.06 0.02 -0.00 -0.04 2.34 2.37 2q8rG1 GLU 27 HG3 0.17 -0.11 -0.05 -0.04 2.34 2.30 2q8rG1 THR 28 H -0.02 0.41 0.33 -0.55 8.28 8.46 2q8rG1 THR 28 HA 0.15 0.09 0.55 -0.75 4.39 4.43 2q8rG1 THR 28 HB 0.02 0.14 0.24 -0.04 4.32 4.68 2q8rG1 THR 28 HG23 -0.03 -0.03 -0.09 -0.04 1.22 1.03 2q8rG1 ASN 29 H 0.06 0.15 0.19 -0.55 8.53 8.39 2q8rG1 ASN 29 HA 0.03 0.06 0.42 -0.75 4.76 4.52 2q8rG1 ASN 29 HB2 0.05 0.06 0.15 -0.04 2.88 3.09 2q8rG1 ASN 29 HB3 0.03 -0.03 0.05 -0.04 2.79 2.80 2q8rG1 ASN 29 HD21 0.01 0.05 0.02 -0.04 7.03 7.07 2q8rG1 ASN 29 HD22 0.04 0.05 0.05 -0.04 7.74 7.83 2q8rG1 SER 30 H 0.02 0.13 0.18 -0.55 8.46 8.24 2q8rG1 SER 30 HA 0.01 0.12 0.33 -0.75 4.49 4.19 2q8rG1 SER 30 HB2 0.01 0.03 0.07 -0.04 3.95 4.02 2q8rG1 SER 30 HB3 0.01 0.00 0.14 -0.04 3.93 4.04 2q8rG1 GLN 31 H 0.01 -0.05 -0.48 -0.55 8.47 7.41 2q8rG1 GLN 31 HA 0.01 0.15 0.44 -0.75 4.36 4.21 2q8rG1 GLN 31 HB2 0.01 -0.03 -0.03 -0.04 2.15 2.06 2q8rG1 GLN 31 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 2q8rG1 GLN 31 HG2 0.01 0.04 -0.03 -0.04 2.40 2.37 2q8rG1 GLN 31 HG3 0.01 -0.10 -0.06 -0.04 2.39 2.20 2q8rG1 GLN 31 HE21 -0.01 0.06 -0.01 -0.04 6.97 6.97 2q8rG1 GLN 31 HE22 -0.00 -0.07 -0.02 -0.04 7.69 7.56 2q8rG1 CYS 32 H 0.01 0.36 -0.31 -0.55 8.50 8.01 2q8rG1 CYS 32 HA 0.00 -0.03 0.39 -0.75 4.58 4.18 2q8rG1 CYS 32 HB2 -0.02 0.15 -0.01 -0.04 2.97 3.05 2q8rG1 CYS 32 HB3 -0.08 -0.09 0.11 -0.04 2.97 2.87 2q8rG1 SER 33 H 0.03 0.04 0.15 -0.55 8.46 8.14 2q8rG1 SER 33 HA 0.04 0.11 0.36 -0.75 4.49 4.25 2q8rG1 SER 33 HB2 0.07 -0.01 0.07 -0.04 3.95 4.04 2q8rG1 SER 33 HB3 0.11 -0.02 0.13 -0.04 3.93 4.11 2q8rG1 LYS 34 H -0.01 0.10 -0.09 -0.55 8.42 7.87 2q8rG1 LYS 34 HA 0.04 0.19 0.52 -0.75 4.32 4.32 2q8rG1 LYS 34 HB2 0.12 0.03 0.09 -0.04 1.87 2.06 2q8rG1 LYS 34 HB3 0.05 0.01 0.03 -0.04 1.79 1.83 2q8rG1 LYS 34 HG2 -0.03 -0.11 0.04 -0.04 1.46 1.32 2q8rG1 LYS 34 HG3 -0.06 0.07 -0.15 -0.04 1.46 1.28 2q8rG1 LYS 34 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 2q8rG1 LYS 34 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.57 2q8rG1 LYS 34 HE2 -0.25 -0.03 -0.24 -0.04 2.99 2.42 2q8rG1 LYS 34 HE3 -0.78 -0.04 -0.29 -0.04 2.99 1.84 2q8rG1 PRO 35 HA 0.01 0.15 0.52 -0.51 4.44 4.61 2q8rG1 PRO 35 HB2 -0.02 -0.02 0.00 -0.04 2.28 2.20 2q8rG1 PRO 35 HB3 -0.00 0.08 0.07 -0.04 2.02 2.13 2q8rG1 PRO 35 HG2 0.01 -0.06 0.04 -0.04 2.03 1.99 2q8rG1 PRO 35 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 2q8rG1 PRO 35 HD2 0.09 0.06 0.20 -0.04 3.68 3.98 2q8rG1 PRO 35 HD3 0.03 0.20 0.13 -0.04 3.65 3.97 2q8rG1 GLY 36 H -0.01 0.23 0.27 -0.55 8.43 8.37 2q8rG1 GLY 36 HA2 0.05 0.23 0.69 -0.51 4.01 4.47 2q8rG1 GLY 36 HA3 0.04 -0.02 0.33 -0.51 4.01 3.84 2q8rG1 ILE 37 H -0.15 0.53 0.24 -0.55 8.25 8.32 2q8rG1 ILE 37 HA -0.22 0.27 0.92 -0.75 4.18 4.40 2q8rG1 ILE 37 HB -0.35 -0.06 0.03 -0.04 1.89 1.47 2q8rG1 ILE 37 HG12 -0.21 -0.08 -0.13 -0.04 1.49 1.03 2q8rG1 ILE 37 HG13 -0.29 0.02 -0.10 -0.04 1.21 0.81 2q8rG1 ILE 37 HG23 -0.80 0.00 -0.25 -0.04 0.93 -0.15 2q8rG1 ILE 37 HD13 -0.10 0.04 -0.03 -0.04 0.88 0.74 2q8rG1 VAL 38 H -0.49 0.71 0.22 -0.55 8.24 8.14 2q8rG1 VAL 38 HA -0.17 0.26 0.80 -0.75 4.13 4.26 2q8rG1 VAL 38 HB -1.46 -0.00 0.06 -0.04 2.12 0.67 2q8rG1 VAL 38 HG13 -0.09 -0.00 -0.28 -0.04 0.97 0.55 2q8rG1 VAL 38 HG23 -0.30 -0.01 -0.23 -0.04 0.95 0.37 2q8rG1 PHE 39 H 0.15 0.57 0.31 -0.55 8.34 8.82 2q8rG1 PHE 39 HA 0.11 0.24 1.09 -0.75 4.62 5.31 2q8rG1 PHE 39 HB2 0.15 -0.04 0.12 -0.04 3.15 3.34 2q8rG1 PHE 39 HB3 0.13 0.04 -0.02 -0.04 3.06 3.17 2q8rG1 PHE 39 HD2 0.16 0.10 -0.02 -0.04 7.28 7.48 2q8rG1 PHE 39 HE2 -0.10 -0.03 -0.11 -0.04 7.38 7.10 2q8rG1 PHE 39 HZ -0.03 0.07 0.00 -0.04 7.32 7.32 2q8rG1 ILE 40 H 0.27 0.68 0.28 -0.55 8.25 8.92 2q8rG1 ILE 40 HA 0.15 0.35 0.92 -0.75 4.18 4.85 2q8rG1 ILE 40 HB 0.14 -0.07 0.01 -0.04 1.89 1.93 2q8rG1 ILE 40 HG12 0.18 0.04 -0.18 -0.04 1.49 1.49 2q8rG1 ILE 40 HG13 0.20 -0.08 -0.43 -0.04 1.21 0.86 2q8rG1 ILE 40 HG23 0.07 0.02 -0.18 -0.04 0.93 0.79 2q8rG1 ILE 40 HD13 0.19 -0.00 -0.18 -0.04 0.88 0.85 2q8rG1 THR 41 H 0.09 0.53 0.25 -0.55 8.28 8.61 2q8rG1 THR 41 HA 0.06 0.31 0.99 -0.75 4.39 5.00 2q8rG1 THR 41 HB 0.05 -0.01 0.15 -0.04 4.32 4.47 2q8rG1 THR 41 HG23 0.12 0.04 -0.21 -0.04 1.22 1.13 2q8rG1 LYS 42 H 0.01 0.52 0.32 -0.55 8.42 8.71 2q8rG1 LYS 42 HA -0.01 0.11 0.37 -0.75 4.32 4.04 2q8rG1 LYS 42 HB2 -0.01 0.15 0.14 -0.04 1.87 2.12 2q8rG1 LYS 42 HB3 -0.01 -0.09 0.13 -0.04 1.79 1.78 2q8rG1 LYS 42 HG2 -0.02 -0.03 -0.09 -0.04 1.46 1.28 2q8rG1 LYS 42 HG3 -0.01 0.02 0.07 -0.04 1.46 1.50 2q8rG1 LYS 42 HD2 -0.01 0.07 0.01 -0.04 1.69 1.73 2q8rG1 LYS 42 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 2q8rG1 LYS 42 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2q8rG1 LYS 42 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95 2q8rG1 ARG 43 H -0.05 0.02 -0.13 -0.55 8.46 7.76 2q8rG1 ARG 43 HA -0.10 0.20 0.63 -0.75 4.34 4.31 2q8rG1 ARG 43 HB2 -0.04 -0.07 0.04 -0.04 1.90 1.79 2q8rG1 ARG 43 HB3 -0.11 0.04 0.12 -0.04 1.80 1.80 2q8rG1 ARG 43 HG2 -0.01 0.07 -0.01 -0.04 1.67 1.68 2q8rG1 ARG 43 HG3 -0.00 -0.05 -0.02 -0.04 1.67 1.56 2q8rG1 ARG 43 HD2 0.03 0.01 -0.00 -0.04 3.22 3.21 2q8rG1 ARG 43 HD3 0.07 -0.03 0.00 -0.04 3.22 3.23 2q8rG1 GLY 44 H -0.13 0.39 -0.51 -0.55 8.43 7.63 2q8rG1 GLY 44 HA2 -0.07 0.10 0.22 -0.51 4.01 3.74 2q8rG1 GLY 44 HA3 -0.16 0.12 0.42 -0.51 4.01 3.88 2q8rG1 HIS 45 H -0.20 -0.08 -0.10 -0.55 8.41 7.48 2q8rG1 HIS 45 HA 0.06 0.23 0.82 -0.75 4.63 4.99 2q8rG1 HIS 45 HB2 0.06 -0.07 -0.05 -0.04 3.26 3.17 2q8rG1 HIS 45 HB3 0.06 0.05 0.03 -0.04 3.20 3.29 2q8rG1 HIS 45 HD2 0.03 -0.06 -0.08 -0.04 6.97 6.80 2q8rG1 HIS 45 HE1 0.02 0.02 -0.06 -0.04 7.75 7.69 2q8rG1 SER 46 H 0.18 0.20 0.17 -0.55 8.46 8.47 2q8rG1 SER 46 HA 0.15 0.33 0.85 -0.75 4.49 5.07 2q8rG1 SER 46 HB2 0.13 -0.02 0.13 -0.04 3.95 4.14 2q8rG1 SER 46 HB3 0.12 -0.03 -0.07 -0.04 3.93 3.92 2q8rG1 VAL 47 H 0.16 0.66 0.25 -0.55 8.24 8.75 2q8rG1 VAL 47 HA 0.13 0.16 1.04 -0.75 4.13 4.71 2q8rG1 VAL 47 HB 0.28 -0.02 0.11 -0.04 2.12 2.45 2q8rG1 VAL 47 HG13 0.23 0.01 -0.09 -0.04 0.97 1.08 2q8rG1 VAL 47 HG23 0.16 0.01 -0.24 -0.04 0.95 0.83 2q8rG1 CYS 48 H 0.11 0.16 0.16 -0.55 8.50 8.38 2q8rG1 CYS 48 HA 0.04 0.10 0.57 -0.75 4.58 4.53 2q8rG1 CYS 48 HB2 0.09 0.01 0.26 -0.04 2.97 3.29 2q8rG1 CYS 48 HB3 0.14 0.08 0.04 -0.04 2.97 3.18 2q8rG1 THR 49 H 0.04 0.52 0.40 -0.55 8.28 8.69 2q8rG1 THR 49 HA 0.17 0.12 1.05 -0.75 4.39 4.98 2q8rG1 THR 49 HB -0.20 -0.07 0.07 -0.04 4.32 4.08 2q8rG1 THR 49 HG23 0.49 0.04 -0.18 -0.04 1.22 1.53 2q8rG1 ASN 50 H -0.31 0.18 0.15 -0.55 8.53 8.01 2q8rG1 ASN 50 HA -1.39 0.26 0.53 -0.75 4.76 3.41 2q8rG1 ASN 50 HB2 -0.75 0.08 0.10 -0.04 2.88 2.27 2q8rG1 ASN 50 HB3 -0.40 -0.08 0.19 -0.04 2.79 2.46 2q8rG1 ASN 50 HD21 -0.10 0.05 -0.02 -0.04 7.03 6.92 2q8rG1 ASN 50 HD22 -0.12 0.03 -0.01 -0.04 7.74 7.60 2q8rG1 PRO 51 HA -0.27 0.07 0.27 -0.51 4.44 4.00 2q8rG1 PRO 51 HB2 -0.14 0.05 -0.08 -0.04 2.28 2.07 2q8rG1 PRO 51 HB3 -0.15 0.06 -0.00 -0.04 2.02 1.89 2q8rG1 PRO 51 HG2 -0.10 0.04 -0.17 -0.04 2.03 1.76 2q8rG1 PRO 51 HG3 -0.15 -0.04 -0.18 -0.04 2.03 1.61 2q8rG1 PRO 51 HD2 -0.29 0.12 0.11 -0.04 3.68 3.57 2q8rG1 PRO 51 HD3 -0.35 0.31 0.27 -0.04 3.65 3.85 2q8rG1 SER 52 H -0.26 0.04 -0.47 -0.55 8.46 7.23 2q8rG1 SER 52 HA -0.14 0.18 0.53 -0.75 4.49 4.31 2q8rG1 SER 52 HB2 -0.09 0.03 0.07 -0.04 3.95 3.91 2q8rG1 SER 52 HB3 -0.11 0.01 0.01 -0.04 3.93 3.79 2q8rG1 ASP 53 H -0.32 0.44 -0.23 -0.55 8.40 7.74 2q8rG1 ASP 53 HA -0.16 0.07 0.50 -0.75 4.63 4.28 2q8rG1 ASP 53 HB2 -0.67 0.15 0.16 -0.04 2.71 2.31 2q8rG1 ASP 53 HB3 -0.62 -0.15 0.03 -0.04 2.70 1.91 2q8rG1 LYS 54 H -0.08 0.17 0.21 -0.55 8.42 8.17 2q8rG1 LYS 54 HA -0.11 0.16 0.36 -0.75 4.32 3.99 2q8rG1 LYS 54 HB2 -0.03 0.08 0.14 -0.04 1.87 2.02 2q8rG1 LYS 54 HB3 0.01 -0.04 0.12 -0.04 1.79 1.84 2q8rG1 LYS 54 HG2 -0.00 -0.02 -0.23 -0.04 1.46 1.16 2q8rG1 LYS 54 HG3 -0.03 0.02 0.05 -0.04 1.46 1.45 2q8rG1 LYS 54 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 2q8rG1 LYS 54 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 2q8rG1 LYS 54 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 2q8rG1 LYS 54 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 2q8rG1 TRP 55 H 0.06 0.08 -0.13 -0.55 7.97 7.43 2q8rG1 TRP 55 HA -0.25 0.12 0.43 -0.75 4.62 4.17 2q8rG1 TRP 55 HB2 -0.45 0.06 0.03 -0.04 3.23 2.83 2q8rG1 TRP 55 HB3 -0.19 0.02 0.07 -0.04 3.23 3.09 2q8rG1 TRP 55 HD1 -0.10 -0.00 0.01 -0.04 7.22 7.09 2q8rG1 TRP 55 HE1 -0.05 0.08 -0.12 -0.04 10.20 10.06 2q8rG1 TRP 55 HE3 -0.88 0.03 -0.31 -0.04 7.59 6.40 2q8rG1 TRP 55 HZ2 0.04 0.08 -0.26 -0.04 7.44 7.25 2q8rG1 TRP 55 HZ3 -0.21 0.08 -0.05 -0.04 7.13 6.91 2q8rG1 TRP 55 HH2 0.09 0.08 -0.04 -0.04 7.19 7.27 2q8rG1 VAL 56 H -1.01 0.11 -0.41 -0.55 8.24 6.39 2q8rG1 VAL 56 HA -0.38 0.04 0.37 -0.75 4.13 3.40 2q8rG1 VAL 56 HB -0.57 0.24 0.05 -0.04 2.12 1.80 2q8rG1 VAL 56 HG13 -0.26 -0.01 -0.23 -0.04 0.97 0.43 2q8rG1 VAL 56 HG23 -1.47 -0.04 -0.06 -0.04 0.95 -0.66 2q8rG1 GLN 57 H -0.26 0.45 -0.15 -0.55 8.47 7.96 2q8rG1 GLN 57 HA -0.13 0.02 0.33 -0.75 4.36 3.84 2q8rG1 GLN 57 HB2 -0.10 0.07 0.11 -0.04 2.15 2.19 2q8rG1 GLN 57 HB3 -0.08 -0.04 0.00 -0.04 2.02 1.87 2q8rG1 GLN 57 HG2 -0.13 -0.02 0.02 -0.04 2.40 2.23 2q8rG1 GLN 57 HG3 -0.18 0.20 -0.04 -0.04 2.39 2.32 2q8rG1 GLN 57 HE21 -0.08 -0.07 -0.03 -0.04 6.97 6.75 2q8rG1 GLN 57 HE22 -0.13 0.15 0.03 -0.04 7.69 7.70 2q8rG1 ASP 58 H -0.08 0.51 -0.23 -0.55 8.40 8.05 2q8rG1 ASP 58 HA 0.01 0.02 0.32 -0.75 4.63 4.23 2q8rG1 ASP 58 HB2 -0.03 0.03 0.12 -0.04 2.71 2.80 2q8rG1 ASP 58 HB3 0.05 -0.02 -0.01 -0.04 2.70 2.67 2q8rG1 TYR 59 H 0.06 0.44 -0.23 -0.55 8.29 8.01 2q8rG1 TYR 59 HA 0.05 0.03 0.39 -0.75 4.56 4.28 2q8rG1 TYR 59 HB2 0.13 0.10 0.15 -0.04 3.06 3.40 2q8rG1 TYR 59 HB3 0.09 -0.02 -0.10 -0.04 2.98 2.91 2q8rG1 TYR 59 HD2 -0.19 -0.02 -0.07 -0.04 7.15 6.83 2q8rG1 TYR 59 HE2 -0.02 -0.00 -0.03 -0.04 6.85 6.76 2q8rG1 ILE 60 H 0.07 0.53 -0.10 -0.55 8.25 8.20 2q8rG1 ILE 60 HA -0.13 0.01 0.25 -0.75 4.18 3.56 2q8rG1 ILE 60 HB -0.76 -0.04 0.00 -0.04 1.89 1.06 2q8rG1 ILE 60 HG12 -0.16 0.16 0.10 -0.04 1.49 1.56 2q8rG1 ILE 60 HG13 -0.15 0.06 -0.12 -0.04 1.21 0.95 2q8rG1 ILE 60 HG23 -0.68 0.01 -0.05 -0.04 0.93 0.16 2q8rG1 ILE 60 HD13 -0.25 -0.03 -0.09 -0.04 0.88 0.47 2q8rG1 LYS 61 H 0.00 0.47 -0.33 -0.55 8.42 8.01 2q8rG1 LYS 61 HA 0.00 -0.02 0.34 -0.75 4.32 3.89 2q8rG1 LYS 61 HB2 -0.00 0.02 0.09 -0.04 1.87 1.93 2q8rG1 LYS 61 HB3 0.03 0.14 0.10 -0.04 1.79 2.02 2q8rG1 LYS 61 HG2 0.02 0.01 -0.21 -0.04 1.46 1.25 2q8rG1 LYS 61 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 2q8rG1 LYS 61 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2q8rG1 LYS 61 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2q8rG1 LYS 61 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2q8rG1 LYS 61 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2q8rG1 ASP 62 H 0.06 0.34 -0.34 -0.55 8.40 7.91 2q8rG1 ASP 62 HA 0.05 0.16 0.75 -0.75 4.63 4.83 2q8rG1 ASP 62 HB2 0.07 0.07 0.07 -0.04 2.71 2.88 2q8rG1 ASP 62 HB3 0.04 -0.04 0.17 -0.04 2.70 2.84 2q8rG1 MET 63 H 0.08 0.37 -0.47 -0.55 8.47 7.90 2q8rG1 MET 63 HA 0.09 0.17 0.66 -0.75 4.52 4.70 2q8rG1 MET 63 HB2 0.21 0.05 0.05 -0.04 2.15 2.42 2q8rG1 MET 63 HB3 0.26 -0.06 0.01 -0.04 2.03 2.20 2q8rG1 MET 63 HG2 0.11 0.01 -0.12 -0.04 2.63 2.59 2q8rG1 MET 63 HG3 0.10 0.18 -0.21 -0.04 2.56 2.60 2q8rG1 MET 63 HE3 0.31 0.01 -0.28 -0.04 2.10 2.10