============================================================================= 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 -10.369 7.487 19.472 -99.200 -91.000 HIS 4 0.900 -8.269 8.444 10.518 -99.200 -91.000 PHE 10 1.000 -1.561 23.203 7.811 -99.200 -91.000 TYR 12 0.840 -4.965 25.671 -1.090 -99.200 -91.000 TYR 15 0.840 4.322 27.015 -10.544 -99.200 -91.000 TYR 25 0.840 -10.560 13.445 -6.882 -99.200 -91.000 TYR 26 0.840 -6.178 12.579 0.100 -99.200 -91.000 PHE 39 1.000 -5.500 16.830 -8.354 -99.200 -91.000 HIS 45 0.900 6.971 11.812 -3.795 -99.200 -91.000 TRP 55 1.040 -5.131 24.183 -11.584 -99.200 -91.000 TRP6 55 1.020 -4.149 22.197 -10.730 -99.200 -91.000 TYR 59 0.840 -5.506 18.629 -13.966 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q8rE1 GLY 1 HA2 -0.05 -0.01 0.19 -0.51 4.01 3.63 2q8rE1 GLY 1 HA3 -0.03 -0.05 0.16 -0.51 4.01 3.58 2q8rE1 PRO 2 HA -0.14 0.15 0.23 -0.51 4.44 4.17 2q8rE1 PRO 2 HB2 -0.41 0.03 0.07 -0.04 2.28 1.92 2q8rE1 PRO 2 HB3 -0.23 0.01 0.08 -0.04 2.02 1.85 2q8rE1 PRO 2 HG2 -1.54 0.04 -0.00 -0.04 2.03 0.48 2q8rE1 PRO 2 HG3 -0.40 0.02 0.06 -0.04 2.03 1.67 2q8rE1 PRO 2 HD2 -0.42 0.08 0.12 -0.04 3.68 3.41 2q8rE1 PRO 2 HD3 -0.21 0.11 0.18 -0.04 3.65 3.69 2q8rE1 TYR 3 H -0.20 0.10 -0.35 -0.55 8.29 7.29 2q8rE1 TYR 3 HA -0.08 0.21 0.74 -0.75 4.56 4.68 2q8rE1 TYR 3 HB2 0.00 -0.00 -0.01 -0.04 3.06 3.01 2q8rE1 TYR 3 HB3 -0.02 -0.00 0.12 -0.04 2.98 3.03 2q8rE1 TYR 3 HD2 -0.01 0.05 -0.07 -0.04 7.15 7.08 2q8rE1 TYR 3 HE2 -0.01 0.00 -0.04 -0.04 6.85 6.77 2q8rE1 HIS 4 H -0.01 0.22 -0.22 -0.55 8.41 7.85 2q8rE1 HIS 4 HA 0.04 0.04 0.53 -0.75 4.63 4.49 2q8rE1 HIS 4 HB2 0.00 -0.00 0.10 -0.04 3.26 3.32 2q8rE1 HIS 4 HB3 -0.00 0.01 0.10 -0.04 3.20 3.27 2q8rE1 HIS 4 HD2 -0.05 0.59 0.16 -0.04 6.97 7.62 2q8rE1 HIS 4 HE1 -0.03 -0.12 -0.06 -0.04 7.75 7.49 2q8rE1 PRO 5 HA 0.01 0.09 0.55 -0.51 4.44 4.59 2q8rE1 PRO 5 HB2 0.07 0.03 -0.01 -0.04 2.28 2.32 2q8rE1 PRO 5 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 2q8rE1 PRO 5 HG2 0.09 -0.00 -0.03 -0.04 2.03 2.05 2q8rE1 PRO 5 HG3 0.07 0.01 0.04 -0.04 2.03 2.11 2q8rE1 PRO 5 HD2 0.14 0.06 0.22 -0.04 3.68 4.06 2q8rE1 PRO 5 HD3 0.09 0.15 0.20 -0.04 3.65 4.05 2q8rE1 SER 6 H 0.04 0.16 0.14 -0.55 8.46 8.26 2q8rE1 SER 6 HA 0.11 0.19 0.87 -0.75 4.49 4.91 2q8rE1 SER 6 HB2 0.03 -0.03 0.03 -0.04 3.95 3.93 2q8rE1 SER 6 HB3 0.05 -0.02 -0.00 -0.04 3.93 3.92 2q8rE1 GLU 7 H 0.08 0.15 0.10 -0.55 8.60 8.38 2q8rE1 GLU 7 HA 0.07 0.07 0.52 -0.75 4.29 4.20 2q8rE1 GLU 7 HB2 0.24 -0.03 0.06 -0.04 2.09 2.32 2q8rE1 GLU 7 HB3 0.14 0.02 -0.06 -0.04 1.99 2.05 2q8rE1 GLU 7 HG2 0.07 -0.00 0.03 -0.04 2.34 2.39 2q8rE1 GLU 7 HG3 0.17 0.02 -0.03 -0.04 2.34 2.46 2q8rE1 CYS 8 H -0.01 0.22 0.22 -0.55 8.50 8.38 2q8rE1 CYS 8 HA -0.11 0.16 0.84 -0.75 4.58 4.72 2q8rE1 CYS 8 HB2 -0.24 -0.00 0.04 -0.04 2.97 2.72 2q8rE1 CYS 8 HB3 -0.44 0.02 0.00 -0.04 2.97 2.51 2q8rE1 CYS 9 H -0.24 0.24 0.06 -0.55 8.50 8.01 2q8rE1 CYS 9 HA -0.21 0.11 0.86 -0.75 4.58 4.59 2q8rE1 CYS 9 HB2 -0.07 0.12 -0.03 -0.04 2.97 2.95 2q8rE1 CYS 9 HB3 -0.14 0.01 -0.19 -0.04 2.97 2.61 2q8rE1 PHE 10 H -0.09 0.07 0.16 -0.55 8.34 7.93 2q8rE1 PHE 10 HA -0.13 0.23 0.91 -0.75 4.62 4.87 2q8rE1 PHE 10 HB2 -0.05 -0.02 0.06 -0.04 3.15 3.10 2q8rE1 PHE 10 HB3 -0.06 0.02 -0.01 -0.04 3.06 2.97 2q8rE1 PHE 10 HD2 -0.03 0.02 -0.01 -0.04 7.28 7.22 2q8rE1 PHE 10 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 2q8rE1 PHE 10 HZ -0.00 0.01 -0.04 -0.04 7.32 7.24 2q8rE1 THR 11 H -0.01 0.07 0.16 -0.55 8.28 7.94 2q8rE1 THR 11 HA -0.15 0.19 0.74 -0.75 4.39 4.42 2q8rE1 THR 11 HB 0.02 0.07 -0.02 -0.04 4.32 4.35 2q8rE1 THR 11 HG23 0.03 0.00 -0.11 -0.04 1.22 1.10 2q8rE1 TYR 12 H -0.04 0.17 0.04 -0.55 8.29 7.90 2q8rE1 TYR 12 HA 0.05 0.19 0.55 -0.75 4.56 4.59 2q8rE1 TYR 12 HB2 0.03 -0.01 -0.09 -0.04 3.06 2.95 2q8rE1 TYR 12 HB3 0.05 0.02 -0.04 -0.04 2.98 2.97 2q8rE1 TYR 12 HD2 -0.01 -0.02 -0.29 -0.04 7.15 6.79 2q8rE1 TYR 12 HE2 -0.04 0.08 -0.05 -0.04 6.85 6.80 2q8rE1 THR 13 H 0.24 0.60 0.30 -0.55 8.28 8.87 2q8rE1 THR 13 HA 0.14 0.07 0.72 -0.75 4.39 4.56 2q8rE1 THR 13 HB 0.19 0.02 0.14 -0.04 4.32 4.64 2q8rE1 THR 13 HG23 0.33 0.06 -0.01 -0.04 1.22 1.56 2q8rE1 THR 14 H -0.09 0.14 0.18 -0.55 8.28 7.97 2q8rE1 THR 14 HA 0.04 0.16 0.79 -0.75 4.39 4.63 2q8rE1 THR 14 HB -0.19 -0.01 0.12 -0.04 4.32 4.20 2q8rE1 THR 14 HG23 -0.06 0.02 0.01 -0.04 1.22 1.15 2q8rE1 TYR 15 H 0.02 0.02 -0.08 -0.55 8.29 7.71 2q8rE1 TYR 15 HA -0.20 0.11 0.58 -0.75 4.56 4.29 2q8rE1 TYR 15 HB2 -0.08 -0.02 0.03 -0.04 3.06 2.95 2q8rE1 TYR 15 HB3 -0.16 0.13 -0.04 -0.04 2.98 2.87 2q8rE1 TYR 15 HD2 -0.05 0.01 0.02 -0.04 7.15 7.09 2q8rE1 TYR 15 HE2 -0.02 0.02 -0.00 -0.04 6.85 6.81 2q8rE1 LYS 16 H -0.56 0.11 0.12 -0.55 8.42 7.54 2q8rE1 LYS 16 HA -2.97 0.01 0.37 -0.75 4.32 0.97 2q8rE1 LYS 16 HB2 -0.50 -0.01 0.02 -0.04 1.87 1.34 2q8rE1 LYS 16 HB3 -0.78 0.07 -0.06 -0.04 1.79 0.98 2q8rE1 LYS 16 HG2 -2.14 -0.04 0.01 -0.04 1.46 -0.75 2q8rE1 LYS 16 HG3 -0.76 0.01 0.08 -0.04 1.46 0.75 2q8rE1 LYS 16 HD2 -0.24 0.02 -0.01 -0.04 1.69 1.42 2q8rE1 LYS 16 HD3 -0.23 0.03 -0.01 -0.04 1.68 1.42 2q8rE1 LYS 16 HE2 -0.07 -0.09 0.02 -0.04 2.99 2.81 2q8rE1 LYS 16 HE3 -0.16 0.02 0.02 -0.04 2.99 2.83 2q8rE1 ILE 17 H -0.68 0.09 0.08 -0.55 8.25 7.20 2q8rE1 ILE 17 HA -0.08 0.15 0.55 -0.75 4.18 4.04 2q8rE1 ILE 17 HB 0.07 -0.03 0.02 -0.04 1.89 1.90 2q8rE1 ILE 17 HG12 0.10 0.01 -0.05 -0.04 1.49 1.51 2q8rE1 ILE 17 HG13 0.14 0.02 -0.01 -0.04 1.21 1.32 2q8rE1 ILE 17 HG23 0.05 0.04 -0.17 -0.04 0.93 0.81 2q8rE1 ILE 17 HD13 0.19 -0.00 -0.06 -0.04 0.88 0.96 2q8rE1 PRO 18 HA -0.03 0.02 0.42 -0.51 4.44 4.34 2q8rE1 PRO 18 HB2 -0.02 -0.05 0.07 -0.04 2.28 2.24 2q8rE1 PRO 18 HB3 -0.03 0.04 0.09 -0.04 2.02 2.07 2q8rE1 PRO 18 HG2 -0.04 0.04 0.07 -0.04 2.03 2.06 2q8rE1 PRO 18 HG3 -0.06 0.08 0.07 -0.04 2.03 2.07 2q8rE1 PRO 18 HD2 -0.02 0.05 0.17 -0.04 3.68 3.83 2q8rE1 PRO 18 HD3 -0.07 0.28 0.25 -0.04 3.65 4.07 2q8rE1 ARG 19 H -0.07 0.14 0.19 -0.55 8.46 8.16 2q8rE1 ARG 19 HA -0.19 0.12 0.26 -0.75 4.34 3.78 2q8rE1 ARG 19 HB2 -0.14 -0.04 0.13 -0.04 1.90 1.80 2q8rE1 ARG 19 HB3 -0.21 0.09 0.07 -0.04 1.80 1.70 2q8rE1 ARG 19 HG2 -1.06 0.04 0.04 -0.04 1.67 0.65 2q8rE1 ARG 19 HG3 -0.33 -0.01 0.09 -0.04 1.67 1.38 2q8rE1 ARG 19 HD2 -0.30 0.06 0.00 -0.04 3.22 2.94 2q8rE1 ARG 19 HD3 -0.33 -0.02 -0.00 -0.04 3.22 2.82 2q8rE1 GLN 20 H -0.04 0.00 -0.30 -0.55 8.47 7.58 2q8rE1 GLN 20 HA -0.02 0.16 0.39 -0.75 4.36 4.14 2q8rE1 GLN 20 HB2 -0.02 -0.03 -0.04 -0.04 2.15 2.02 2q8rE1 GLN 20 HB3 -0.01 0.05 0.06 -0.04 2.02 2.07 2q8rE1 GLN 20 HG2 -0.02 0.03 0.01 -0.04 2.40 2.37 2q8rE1 GLN 20 HG3 -0.03 0.06 0.00 -0.04 2.39 2.39 2q8rE1 GLN 20 HE21 -0.04 -0.02 0.02 -0.04 6.97 6.89 2q8rE1 GLN 20 HE22 -0.03 0.08 -0.01 -0.04 7.69 7.68 2q8rE1 ARG 21 H -0.01 0.49 -0.40 -0.55 8.46 7.99 2q8rE1 ARG 21 HA 0.02 0.10 0.69 -0.75 4.34 4.40 2q8rE1 ARG 21 HB2 0.03 0.25 0.02 -0.04 1.90 2.16 2q8rE1 ARG 21 HB3 0.06 -0.14 0.04 -0.04 1.80 1.71 2q8rE1 ARG 21 HG2 0.03 -0.03 0.02 -0.04 1.67 1.65 2q8rE1 ARG 21 HG3 0.01 -0.03 -0.06 -0.04 1.67 1.54 2q8rE1 ARG 21 HD2 0.03 0.03 -0.00 -0.04 3.22 3.24 2q8rE1 ARG 21 HD3 0.04 -0.05 0.00 -0.04 3.22 3.18 2q8rE1 ILE 22 H 0.01 0.44 -0.27 -0.55 8.25 7.88 2q8rE1 ILE 22 HA 0.12 0.04 0.41 -0.75 4.18 4.00 2q8rE1 ILE 22 HB 0.00 0.15 0.13 -0.04 1.89 2.13 2q8rE1 ILE 22 HG12 0.08 -0.03 -0.15 -0.04 1.49 1.35 2q8rE1 ILE 22 HG13 0.02 -0.02 -0.18 -0.04 1.21 0.99 2q8rE1 ILE 22 HG23 0.27 0.01 -0.18 -0.04 0.93 0.98 2q8rE1 ILE 22 HD13 -0.14 -0.02 -0.10 -0.04 0.88 0.57 2q8rE1 MET 23 H 0.13 0.71 0.46 -0.55 8.47 9.23 2q8rE1 MET 23 HA 0.07 0.18 0.87 -0.75 4.52 4.88 2q8rE1 MET 23 HB2 0.08 0.02 -0.11 -0.04 2.15 2.11 2q8rE1 MET 23 HB3 0.05 -0.04 -0.02 -0.04 2.03 1.98 2q8rE1 MET 23 HG2 0.06 -0.05 -0.35 -0.04 2.63 2.24 2q8rE1 MET 23 HG3 0.04 0.05 -0.30 -0.04 2.56 2.30 2q8rE1 MET 23 HE3 0.03 0.06 -0.33 -0.04 2.10 1.82 2q8rE1 ASP 24 H 0.20 0.35 0.32 -0.55 8.40 8.72 2q8rE1 ASP 24 HA 0.15 0.13 0.47 -0.75 4.63 4.63 2q8rE1 ASP 24 HB2 0.06 0.11 -0.43 -0.04 2.71 2.41 2q8rE1 ASP 24 HB3 0.08 -0.08 -0.10 -0.04 2.70 2.57 2q8rE1 TYR 25 H -0.10 0.35 0.25 -0.55 8.29 8.24 2q8rE1 TYR 25 HA -0.13 0.20 0.74 -0.75 4.56 4.61 2q8rE1 TYR 25 HB2 -0.79 0.03 0.03 -0.04 3.06 2.29 2q8rE1 TYR 25 HB3 -0.21 -0.01 -0.14 -0.04 2.98 2.58 2q8rE1 TYR 25 HD2 -0.10 -0.01 -0.21 -0.04 7.15 6.79 2q8rE1 TYR 25 HE2 -0.02 0.02 -0.09 -0.04 6.85 6.72 2q8rE1 TYR 26 H -0.31 0.58 0.33 -0.55 8.29 8.35 2q8rE1 TYR 26 HA -0.31 0.12 0.44 -0.75 4.56 4.06 2q8rE1 TYR 26 HB2 -0.11 0.04 0.13 -0.04 3.06 3.09 2q8rE1 TYR 26 HB3 -0.16 0.10 -0.03 -0.04 2.98 2.85 2q8rE1 TYR 26 HD2 -0.04 0.13 -0.35 -0.04 7.15 6.85 2q8rE1 TYR 26 HE2 -0.00 -0.00 -0.16 -0.04 6.85 6.65 2q8rE1 GLU 27 H 0.10 0.17 0.17 -0.55 8.60 8.49 2q8rE1 GLU 27 HA -0.03 0.20 0.98 -0.75 4.29 4.69 2q8rE1 GLU 27 HB2 0.07 -0.04 0.11 -0.04 2.09 2.18 2q8rE1 GLU 27 HB3 0.05 -0.02 0.14 -0.04 1.99 2.12 2q8rE1 GLU 27 HG2 0.02 0.18 -0.04 -0.04 2.34 2.45 2q8rE1 GLU 27 HG3 -0.01 0.07 0.18 -0.04 2.34 2.53 2q8rE1 THR 28 H -0.02 0.55 0.30 -0.55 8.28 8.56 2q8rE1 THR 28 HA 0.16 0.08 0.68 -0.75 4.39 4.57 2q8rE1 THR 28 HB 0.02 0.14 0.16 -0.04 4.32 4.61 2q8rE1 THR 28 HG23 -0.00 -0.04 -0.14 -0.04 1.22 0.99 2q8rE1 ASN 29 H 0.06 0.15 0.17 -0.55 8.53 8.37 2q8rE1 ASN 29 HA 0.03 0.03 0.41 -0.75 4.76 4.48 2q8rE1 ASN 29 HB2 0.04 0.07 0.15 -0.04 2.88 3.09 2q8rE1 ASN 29 HB3 0.02 -0.00 0.08 -0.04 2.79 2.85 2q8rE1 ASN 29 HD21 -0.01 0.06 -0.02 -0.04 7.03 7.02 2q8rE1 ASN 29 HD22 0.00 0.04 -0.01 -0.04 7.74 7.73 2q8rE1 SER 30 H 0.01 0.12 0.19 -0.55 8.46 8.24 2q8rE1 SER 30 HA 0.00 0.14 0.38 -0.75 4.49 4.27 2q8rE1 SER 30 HB2 0.00 0.03 0.10 -0.04 3.95 4.05 2q8rE1 SER 30 HB3 0.00 0.00 0.14 -0.04 3.93 4.03 2q8rE1 GLN 31 H 0.00 -0.06 -0.43 -0.55 8.47 7.44 2q8rE1 GLN 31 HA 0.01 0.13 0.49 -0.75 4.36 4.24 2q8rE1 GLN 31 HB2 0.00 -0.04 -0.04 -0.04 2.15 2.03 2q8rE1 GLN 31 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 2q8rE1 GLN 31 HG2 0.00 0.04 -0.02 -0.04 2.40 2.38 2q8rE1 GLN 31 HG3 0.00 -0.09 -0.03 -0.04 2.39 2.23 2q8rE1 GLN 31 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 2q8rE1 GLN 31 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 2q8rE1 CYS 32 H -0.00 0.36 -0.34 -0.55 8.50 7.97 2q8rE1 CYS 32 HA -0.02 -0.04 0.45 -0.75 4.58 4.23 2q8rE1 CYS 32 HB2 -0.04 0.24 0.03 -0.04 2.97 3.15 2q8rE1 CYS 32 HB3 -0.12 -0.14 0.10 -0.04 2.97 2.76 2q8rE1 SER 33 H -0.01 0.05 0.14 -0.55 8.46 8.09 2q8rE1 SER 33 HA 0.02 0.11 0.38 -0.75 4.49 4.25 2q8rE1 SER 33 HB2 0.06 -0.01 0.09 -0.04 3.95 4.04 2q8rE1 SER 33 HB3 0.09 -0.02 0.14 -0.04 3.93 4.09 2q8rE1 LYS 34 H -0.07 0.05 -0.24 -0.55 8.42 7.60 2q8rE1 LYS 34 HA 0.02 0.20 0.88 -0.75 4.32 4.67 2q8rE1 LYS 34 HB2 -0.08 0.05 -0.04 -0.04 1.87 1.76 2q8rE1 LYS 34 HB3 0.07 -0.00 0.05 -0.04 1.79 1.87 2q8rE1 LYS 34 HG2 0.01 0.03 -0.42 -0.04 1.46 1.04 2q8rE1 LYS 34 HG3 -0.07 0.01 -0.03 -0.04 1.46 1.33 2q8rE1 LYS 34 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.61 2q8rE1 LYS 34 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 2q8rE1 LYS 34 HE2 -0.26 0.03 -0.07 -0.04 2.99 2.65 2q8rE1 LYS 34 HE3 -0.53 -0.04 -0.16 -0.04 2.99 2.23 2q8rE1 PRO 35 HA 0.00 0.14 0.55 -0.51 4.44 4.62 2q8rE1 PRO 35 HB2 -0.02 -0.09 -0.01 -0.04 2.28 2.12 2q8rE1 PRO 35 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 2q8rE1 PRO 35 HG2 0.00 -0.02 0.06 -0.04 2.03 2.04 2q8rE1 PRO 35 HG3 0.00 0.10 0.05 -0.04 2.03 2.14 2q8rE1 PRO 35 HD2 0.10 0.03 0.20 -0.04 3.68 3.97 2q8rE1 PRO 35 HD3 0.04 0.22 0.19 -0.04 3.65 4.06 2q8rE1 GLY 36 H -0.02 0.25 0.21 -0.55 8.43 8.33 2q8rE1 GLY 36 HA2 0.06 0.24 0.74 -0.51 4.01 4.55 2q8rE1 GLY 36 HA3 0.02 -0.03 0.28 -0.51 4.01 3.77 2q8rE1 ILE 37 H -0.14 0.57 0.24 -0.55 8.25 8.37 2q8rE1 ILE 37 HA -0.21 0.26 0.83 -0.75 4.18 4.31 2q8rE1 ILE 37 HB -0.30 -0.07 -0.02 -0.04 1.89 1.46 2q8rE1 ILE 37 HG12 -0.17 -0.07 -0.21 -0.04 1.49 0.99 2q8rE1 ILE 37 HG13 -0.25 0.00 -0.10 -0.04 1.21 0.82 2q8rE1 ILE 37 HG23 -0.71 0.00 -0.25 -0.04 0.93 -0.06 2q8rE1 ILE 37 HD13 -0.10 0.02 -0.05 -0.04 0.88 0.71 2q8rE1 VAL 38 H -0.49 0.75 0.23 -0.55 8.24 8.18 2q8rE1 VAL 38 HA -0.16 0.23 0.79 -0.75 4.13 4.25 2q8rE1 VAL 38 HB -1.49 0.02 0.03 -0.04 2.12 0.64 2q8rE1 VAL 38 HG13 -0.11 -0.02 -0.31 -0.04 0.97 0.49 2q8rE1 VAL 38 HG23 -0.20 -0.02 -0.25 -0.04 0.95 0.44 2q8rE1 PHE 39 H 0.17 0.61 0.31 -0.55 8.34 8.88 2q8rE1 PHE 39 HA 0.11 0.22 1.06 -0.75 4.62 5.27 2q8rE1 PHE 39 HB2 0.15 -0.04 0.13 -0.04 3.15 3.35 2q8rE1 PHE 39 HB3 0.16 0.05 -0.02 -0.04 3.06 3.21 2q8rE1 PHE 39 HD2 0.14 0.10 -0.05 -0.04 7.28 7.43 2q8rE1 PHE 39 HE2 -0.14 -0.02 -0.13 -0.04 7.38 7.05 2q8rE1 PHE 39 HZ -0.16 0.05 -0.03 -0.04 7.32 7.14 2q8rE1 ILE 40 H 0.22 0.60 0.20 -0.55 8.25 8.73 2q8rE1 ILE 40 HA 0.16 0.29 0.87 -0.75 4.18 4.75 2q8rE1 ILE 40 HB 0.14 -0.07 0.03 -0.04 1.89 1.94 2q8rE1 ILE 40 HG12 0.21 0.03 -0.17 -0.04 1.49 1.52 2q8rE1 ILE 40 HG13 0.20 -0.07 -0.30 -0.04 1.21 1.00 2q8rE1 ILE 40 HG23 0.08 0.03 -0.16 -0.04 0.93 0.84 2q8rE1 ILE 40 HD13 0.19 0.00 -0.16 -0.04 0.88 0.87 2q8rE1 THR 41 H 0.13 0.64 0.25 -0.55 8.28 8.74 2q8rE1 THR 41 HA 0.11 0.33 0.89 -0.75 4.39 4.97 2q8rE1 THR 41 HB 0.10 -0.02 0.16 -0.04 4.32 4.52 2q8rE1 THR 41 HG23 0.16 0.04 -0.19 -0.04 1.22 1.19 2q8rE1 LYS 42 H 0.05 0.36 0.29 -0.55 8.42 8.56 2q8rE1 LYS 42 HA 0.02 0.12 0.27 -0.75 4.32 3.97 2q8rE1 LYS 42 HB2 0.03 0.14 0.16 -0.04 1.87 2.16 2q8rE1 LYS 42 HB3 0.03 -0.08 0.13 -0.04 1.79 1.82 2q8rE1 LYS 42 HG2 0.01 -0.03 -0.04 -0.04 1.46 1.36 2q8rE1 LYS 42 HG3 0.01 0.04 0.06 -0.04 1.46 1.52 2q8rE1 LYS 42 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 2q8rE1 LYS 42 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 2q8rE1 LYS 42 HE2 0.01 0.06 0.04 -0.04 2.99 3.06 2q8rE1 LYS 42 HE3 0.02 -0.02 0.10 -0.04 2.99 3.05 2q8rE1 ARG 43 H 0.00 0.00 -0.30 -0.55 8.46 7.61 2q8rE1 ARG 43 HA -0.07 0.20 0.42 -0.75 4.34 4.14 2q8rE1 ARG 43 HB2 0.08 -0.06 0.04 -0.04 1.90 1.92 2q8rE1 ARG 43 HB3 -0.03 0.04 0.13 -0.04 1.80 1.90 2q8rE1 ARG 43 HG2 0.02 0.08 -0.06 -0.04 1.67 1.67 2q8rE1 ARG 43 HG3 0.04 -0.07 -0.05 -0.04 1.67 1.55 2q8rE1 ARG 43 HD2 0.09 -0.02 -0.00 -0.04 3.22 3.25 2q8rE1 ARG 43 HD3 0.13 0.01 0.01 -0.04 3.22 3.32 2q8rE1 GLY 44 H -0.08 0.45 -0.61 -0.55 8.43 7.64 2q8rE1 GLY 44 HA2 -0.05 0.10 0.24 -0.51 4.01 3.80 2q8rE1 GLY 44 HA3 -0.13 0.06 0.44 -0.51 4.01 3.87 2q8rE1 HIS 45 H -0.12 -0.10 -0.21 -0.55 8.41 7.44 2q8rE1 HIS 45 HA 0.07 0.21 0.72 -0.75 4.63 4.88 2q8rE1 HIS 45 HB2 0.07 -0.08 -0.04 -0.04 3.26 3.17 2q8rE1 HIS 45 HB3 0.07 0.04 0.06 -0.04 3.20 3.32 2q8rE1 HIS 45 HD2 0.04 -0.09 -0.07 -0.04 6.97 6.81 2q8rE1 HIS 45 HE1 0.03 0.00 -0.04 -0.04 7.75 7.70 2q8rE1 SER 46 H 0.19 0.22 0.18 -0.55 8.46 8.50 2q8rE1 SER 46 HA 0.15 0.36 0.93 -0.75 4.49 5.18 2q8rE1 SER 46 HB2 0.13 -0.03 0.06 -0.04 3.95 4.07 2q8rE1 SER 46 HB3 0.11 -0.03 -0.11 -0.04 3.93 3.86 2q8rE1 VAL 47 H 0.15 0.51 0.23 -0.55 8.24 8.58 2q8rE1 VAL 47 HA 0.13 0.13 0.92 -0.75 4.13 4.57 2q8rE1 VAL 47 HB 0.26 -0.02 0.14 -0.04 2.12 2.46 2q8rE1 VAL 47 HG13 0.20 0.02 -0.08 -0.04 0.97 1.07 2q8rE1 VAL 47 HG23 0.15 0.01 -0.23 -0.04 0.95 0.84 2q8rE1 CYS 48 H 0.11 0.18 0.20 -0.55 8.50 8.44 2q8rE1 CYS 48 HA 0.07 0.11 0.65 -0.75 4.58 4.66 2q8rE1 CYS 48 HB2 0.10 0.12 0.26 -0.04 2.97 3.41 2q8rE1 CYS 48 HB3 0.16 0.01 -0.11 -0.04 2.97 2.99 2q8rE1 THR 49 H 0.07 0.53 0.39 -0.55 8.28 8.72 2q8rE1 THR 49 HA 0.12 0.11 0.87 -0.75 4.39 4.73 2q8rE1 THR 49 HB -0.25 -0.06 0.06 -0.04 4.32 4.03 2q8rE1 THR 49 HG23 0.41 0.04 -0.22 -0.04 1.22 1.40 2q8rE1 ASN 50 H -0.42 0.20 0.13 -0.55 8.53 7.90 2q8rE1 ASN 50 HA -0.97 0.28 0.68 -0.75 4.76 4.00 2q8rE1 ASN 50 HB2 -1.19 0.07 0.06 -0.04 2.88 1.78 2q8rE1 ASN 50 HB3 -0.45 -0.07 0.17 -0.04 2.79 2.40 2q8rE1 ASN 50 HD21 -0.10 0.05 -0.03 -0.04 7.03 6.92 2q8rE1 ASN 50 HD22 -0.18 0.02 -0.02 -0.04 7.74 7.52 2q8rE1 PRO 51 HA -0.28 0.08 0.29 -0.51 4.44 4.02 2q8rE1 PRO 51 HB2 -0.13 0.06 -0.10 -0.04 2.28 2.06 2q8rE1 PRO 51 HB3 -0.15 0.06 -0.00 -0.04 2.02 1.89 2q8rE1 PRO 51 HG2 -0.10 0.04 -0.11 -0.04 2.03 1.83 2q8rE1 PRO 51 HG3 -0.14 0.01 -0.26 -0.04 2.03 1.60 2q8rE1 PRO 51 HD2 -0.23 0.13 0.05 -0.04 3.68 3.59 2q8rE1 PRO 51 HD3 -0.25 0.31 0.17 -0.04 3.65 3.84 2q8rE1 SER 52 H -0.24 0.03 -0.51 -0.55 8.46 7.19 2q8rE1 SER 52 HA -0.13 0.18 0.50 -0.75 4.49 4.28 2q8rE1 SER 52 HB2 -0.08 0.03 0.07 -0.04 3.95 3.92 2q8rE1 SER 52 HB3 -0.10 0.02 -0.01 -0.04 3.93 3.80 2q8rE1 ASP 53 H -0.31 0.38 -0.23 -0.55 8.40 7.69 2q8rE1 ASP 53 HA -0.13 0.08 0.65 -0.75 4.63 4.48 2q8rE1 ASP 53 HB2 -0.62 0.17 0.16 -0.04 2.71 2.38 2q8rE1 ASP 53 HB3 -0.41 -0.13 0.02 -0.04 2.70 2.14 2q8rE1 LYS 54 H -0.04 0.18 0.18 -0.55 8.42 8.18 2q8rE1 LYS 54 HA -0.08 0.14 0.28 -0.75 4.32 3.91 2q8rE1 LYS 54 HB2 -0.01 0.08 0.13 -0.04 1.87 2.03 2q8rE1 LYS 54 HB3 0.04 -0.04 0.14 -0.04 1.79 1.89 2q8rE1 LYS 54 HG2 0.04 -0.04 -0.25 -0.04 1.46 1.17 2q8rE1 LYS 54 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 2q8rE1 LYS 54 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 2q8rE1 LYS 54 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.66 2q8rE1 LYS 54 HE2 0.05 -0.02 -0.05 -0.04 2.99 2.92 2q8rE1 LYS 54 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 2q8rE1 TRP 55 H 0.13 0.10 -0.15 -0.55 7.97 7.50 2q8rE1 TRP 55 HA -0.11 0.08 0.34 -0.75 4.62 4.19 2q8rE1 TRP 55 HB2 -0.36 0.04 0.04 -0.04 3.23 2.90 2q8rE1 TRP 55 HB3 -0.14 0.02 0.07 -0.04 3.23 3.14 2q8rE1 TRP 55 HD1 -0.12 -0.02 -0.00 -0.04 7.22 7.03 2q8rE1 TRP 55 HE1 -0.12 0.10 -0.13 -0.04 10.20 10.01 2q8rE1 TRP 55 HE3 -1.75 0.02 -0.24 -0.04 7.59 5.58 2q8rE1 TRP 55 HZ2 -0.07 0.11 -0.27 -0.04 7.44 7.17 2q8rE1 TRP 55 HZ3 -0.77 0.07 -0.04 -0.04 7.13 6.36 2q8rE1 TRP 55 HH2 -0.12 0.07 -0.06 -0.04 7.19 7.04 2q8rE1 VAL 56 H -1.01 0.18 -0.41 -0.55 8.24 6.44 2q8rE1 VAL 56 HA -0.73 0.04 0.35 -0.75 4.13 3.03 2q8rE1 VAL 56 HB -0.59 0.24 0.04 -0.04 2.12 1.77 2q8rE1 VAL 56 HG13 -0.29 -0.01 -0.23 -0.04 0.97 0.40 2q8rE1 VAL 56 HG23 -1.60 -0.03 -0.07 -0.04 0.95 -0.79 2q8rE1 GLN 57 H -0.25 0.38 -0.17 -0.55 8.47 7.88 2q8rE1 GLN 57 HA -0.13 0.03 0.36 -0.75 4.36 3.86 2q8rE1 GLN 57 HB2 -0.08 0.08 0.14 -0.04 2.15 2.24 2q8rE1 GLN 57 HB3 -0.06 -0.04 0.00 -0.04 2.02 1.88 2q8rE1 GLN 57 HG2 -0.11 -0.05 0.02 -0.04 2.40 2.23 2q8rE1 GLN 57 HG3 -0.17 0.14 0.03 -0.04 2.39 2.34 2q8rE1 GLN 57 HE21 -0.08 -0.05 -0.04 -0.04 6.97 6.76 2q8rE1 GLN 57 HE22 -0.12 0.28 0.10 -0.04 7.69 7.91 2q8rE1 ASP 58 H -0.01 0.56 -0.08 -0.55 8.40 8.32 2q8rE1 ASP 58 HA 0.06 0.02 0.36 -0.75 4.63 4.31 2q8rE1 ASP 58 HB2 0.18 0.04 0.13 -0.04 2.71 3.02 2q8rE1 ASP 58 HB3 0.16 -0.02 -0.02 -0.04 2.70 2.78 2q8rE1 TYR 59 H 0.27 0.59 -0.16 -0.55 8.29 8.44 2q8rE1 TYR 59 HA 0.05 -0.00 0.38 -0.75 4.56 4.24 2q8rE1 TYR 59 HB2 0.09 0.13 0.18 -0.04 3.06 3.42 2q8rE1 TYR 59 HB3 0.12 -0.02 -0.08 -0.04 2.98 2.97 2q8rE1 TYR 59 HD2 -0.19 -0.04 -0.03 -0.04 7.15 6.84 2q8rE1 TYR 59 HE2 0.00 0.02 -0.01 -0.04 6.85 6.83 2q8rE1 ILE 60 H 0.05 0.57 -0.12 -0.55 8.25 8.19 2q8rE1 ILE 60 HA -0.21 -0.01 0.33 -0.75 4.18 3.53 2q8rE1 ILE 60 HB -0.17 0.12 0.15 -0.04 1.89 1.96 2q8rE1 ILE 60 HG12 -1.56 -0.05 -0.04 -0.04 1.49 -0.20 2q8rE1 ILE 60 HG13 -0.34 0.05 0.01 -0.04 1.21 0.89 2q8rE1 ILE 60 HG23 -0.15 -0.01 -0.13 -0.04 0.93 0.59 2q8rE1 ILE 60 HD13 -0.37 -0.03 -0.11 -0.04 0.88 0.33 2q8rE1 LYS 61 H 0.01 0.51 -0.22 -0.55 8.42 8.16 2q8rE1 LYS 61 HA 0.02 -0.01 0.40 -0.75 4.32 3.98 2q8rE1 LYS 61 HB2 0.01 -0.00 0.09 -0.04 1.87 1.93 2q8rE1 LYS 61 HB3 0.03 0.12 0.14 -0.04 1.79 2.04 2q8rE1 LYS 61 HG2 0.02 0.03 -0.15 -0.04 1.46 1.32 2q8rE1 LYS 61 HG3 0.02 -0.04 0.02 -0.04 1.46 1.41 2q8rE1 LYS 61 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.61 2q8rE1 LYS 61 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 2q8rE1 LYS 61 HE2 0.01 0.01 -0.04 -0.04 2.99 2.94 2q8rE1 LYS 61 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2q8rE1 ASP 62 H 0.05 0.45 -0.10 -0.55 8.40 8.25 2q8rE1 ASP 62 HA 0.03 0.05 0.53 -0.75 4.63 4.49 2q8rE1 ASP 62 HB2 0.01 0.06 0.11 -0.04 2.71 2.85 2q8rE1 ASP 62 HB3 -0.00 -0.05 0.09 -0.04 2.70 2.69 2q8rE1 MET 63 H 0.07 0.26 -0.41 -0.55 8.47 7.84 2q8rE1 MET 63 HA 0.07 0.10 0.74 -0.75 4.52 4.68 2q8rE1 MET 63 HB2 0.17 0.03 0.08 -0.04 2.15 2.39 2q8rE1 MET 63 HB3 0.23 -0.08 -0.01 -0.04 2.03 2.12 2q8rE1 MET 63 HG2 0.11 0.00 -0.08 -0.04 2.63 2.62 2q8rE1 MET 63 HG3 0.08 0.08 -0.12 -0.04 2.56 2.56 2q8rE1 MET 63 HE3 0.38 0.01 -0.28 -0.04 2.10 2.17 2q8rE1 LYS 64 H 0.08 0.33 -0.05 -0.55 8.42 8.23 2q8rE1 LYS 64 HA 0.10 -0.02 0.44 -0.75 4.32 4.09 2q8rE1 LYS 64 HB2 0.11 0.02 0.10 -0.04 1.87 2.06 2q8rE1 LYS 64 HB3 0.06 0.06 0.08 -0.04 1.79 1.95 2q8rE1 LYS 64 HG2 0.05 0.10 -0.19 -0.04 1.46 1.38 2q8rE1 LYS 64 HG3 0.07 -0.06 0.08 -0.04 1.46 1.52 2q8rE1 LYS 64 HD2 0.07 -0.05 -0.03 -0.04 1.69 1.65 2q8rE1 LYS 64 HD3 0.04 -0.02 -0.07 -0.04 1.68 1.59 2q8rE1 LYS 64 HE2 0.03 -0.07 -0.03 -0.04 2.99 2.88 2q8rE1 LYS 64 HE3 0.03 0.03 -0.05 -0.04 2.99 2.95 2q8rE1 GLU 65 H 0.04 0.12 0.21 -0.55 8.60 8.43 2q8rE1 GLU 65 HA 0.03 0.18 0.85 -0.75 4.29 4.59 2q8rE1 GLU 65 HB2 0.02 -0.06 0.11 -0.04 2.09 2.12 2q8rE1 GLU 65 HB3 0.02 0.14 -0.00 -0.04 1.99 2.10 2q8rE1 GLU 65 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 2q8rE1 GLU 65 HG3 0.03 0.07 -0.09 -0.04 2.34 2.30 2q8rE1 ASN 66 H 0.02 0.11 0.02 -0.55 8.53 8.13 2q8rE1 ASN 66 HA 0.02 0.23 0.70 -0.75 4.76 4.96 2q8rE1 ASN 66 HB2 0.01 0.01 0.07 -0.04 2.88 2.93 2q8rE1 ASN 66 HB3 0.01 0.04 0.02 -0.04 2.79 2.82 2q8rE1 ASN 66 HD21 0.01 -0.00 0.02 -0.04 7.03 7.01 2q8rE1 ASN 66 HD22 0.01 0.00 0.02 -0.04 7.74 7.73