============================================================================= 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 2 0.840 -5.063 -6.345 -13.490 -99.200 -91.000 HIS 3 0.900 -5.463 -14.764 -6.685 -99.200 -91.000 PHE 9 1.000 -21.877 -15.593 -5.117 -99.200 -91.000 TYR 11 0.840 -24.023 -15.775 4.751 -99.200 -91.000 TYR 14 0.840 -26.205 -28.351 9.770 -99.200 -91.000 TYR 24 0.840 -10.849 -14.077 11.371 -99.200 -91.000 TYR 25 0.840 -10.547 -16.211 3.339 -99.200 -91.000 PHE 38 1.000 -14.854 -19.067 11.340 -99.200 -91.000 HIS 44 0.900 -12.096 -30.150 4.136 -99.200 -91.000 TRP 54 1.040 -21.947 -20.096 14.536 -99.200 -91.000 TRP6 54 1.020 -20.097 -20.753 13.191 -99.200 -91.000 TYR 58 0.840 -16.410 -20.908 16.819 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q8tC1 PRO 10 HA -0.20 -0.01 0.20 -0.51 4.44 3.92 2q8tC1 PRO 10 HB2 -0.86 0.01 -0.05 -0.04 2.28 1.34 2q8tC1 PRO 10 HB3 -0.27 -0.00 0.06 -0.04 2.02 1.76 2q8tC1 PRO 10 HG2 -0.37 -0.01 0.01 -0.04 2.03 1.62 2q8tC1 PRO 10 HG3 -0.15 0.01 0.02 -0.04 2.03 1.87 2q8tC1 PRO 10 HD2 -0.02 -0.02 0.06 -0.04 3.68 3.66 2q8tC1 PRO 10 HD3 -0.07 0.02 0.04 -0.04 3.65 3.60 2q8tC1 TYR 11 H -0.02 0.14 0.07 -0.55 8.29 7.93 2q8tC1 TYR 11 HA 0.02 0.28 0.92 -0.75 4.56 5.03 2q8tC1 TYR 11 HB2 0.01 -0.01 0.06 -0.04 3.06 3.08 2q8tC1 TYR 11 HB3 0.01 0.01 0.14 -0.04 2.98 3.09 2q8tC1 TYR 11 HD2 0.01 0.03 -0.03 -0.04 7.15 7.11 2q8tC1 TYR 11 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.77 2q8tC1 HIS 12 H 0.13 0.04 -0.13 -0.55 8.41 7.91 2q8tC1 HIS 12 HA 0.04 0.08 0.54 -0.75 4.63 4.54 2q8tC1 HIS 12 HB2 -0.00 -0.07 0.09 -0.04 3.26 3.23 2q8tC1 HIS 12 HB3 -0.02 0.01 0.02 -0.04 3.20 3.17 2q8tC1 HIS 12 HD2 0.00 -0.04 0.03 -0.04 6.97 6.91 2q8tC1 HIS 12 HE1 -0.02 -0.04 -0.03 -0.04 7.75 7.62 2q8tC1 PRO 13 HA -0.01 0.06 0.51 -0.51 4.44 4.49 2q8tC1 PRO 13 HB2 -0.05 0.06 -0.01 -0.04 2.28 2.24 2q8tC1 PRO 13 HB3 -0.05 0.01 0.13 -0.04 2.02 2.07 2q8tC1 PRO 13 HG2 -0.32 0.00 0.06 -0.04 2.03 1.74 2q8tC1 PRO 13 HG3 -0.16 0.03 0.09 -0.04 2.03 1.95 2q8tC1 PRO 13 HD2 -0.99 0.03 0.23 -0.04 3.68 2.91 2q8tC1 PRO 13 HD3 -0.21 0.19 0.22 -0.04 3.65 3.81 2q8tC1 SER 14 H 0.02 0.11 0.17 -0.55 8.46 8.21 2q8tC1 SER 14 HA 0.05 0.16 0.73 -0.75 4.49 4.67 2q8tC1 SER 14 HB2 0.02 -0.02 -0.06 -0.04 3.95 3.85 2q8tC1 SER 14 HB3 0.02 -0.07 0.07 -0.04 3.93 3.92 2q8tC1 GLU 15 H 0.05 0.14 0.16 -0.55 8.60 8.39 2q8tC1 GLU 15 HA 0.04 0.18 0.86 -0.75 4.29 4.62 2q8tC1 GLU 15 HB2 0.19 -0.04 0.07 -0.04 2.09 2.27 2q8tC1 GLU 15 HB3 0.14 0.04 -0.05 -0.04 1.99 2.08 2q8tC1 GLU 15 HG2 0.06 -0.07 -0.24 -0.04 2.34 2.06 2q8tC1 GLU 15 HG3 0.04 0.03 -0.02 -0.04 2.34 2.35 2q8tC1 CYS 16 H -0.04 0.27 0.21 -0.55 8.50 8.39 2q8tC1 CYS 16 HA -0.14 0.16 0.94 -0.75 4.58 4.79 2q8tC1 CYS 16 HB2 -0.36 0.02 -0.03 -0.04 2.97 2.55 2q8tC1 CYS 16 HB3 -0.59 0.04 -0.03 -0.04 2.97 2.35 2q8tC1 CYS 17 H -0.25 0.27 0.11 -0.55 8.50 8.08 2q8tC1 CYS 17 HA -0.14 0.10 0.87 -0.75 4.58 4.66 2q8tC1 CYS 17 HB2 -0.03 0.07 0.03 -0.04 2.97 3.00 2q8tC1 CYS 17 HB3 -0.05 0.14 -0.03 -0.04 2.97 2.99 2q8tC1 PHE 18 H -0.03 0.09 0.19 -0.55 8.34 8.05 2q8tC1 PHE 18 HA -0.11 0.24 0.89 -0.75 4.62 4.88 2q8tC1 PHE 18 HB2 -0.04 -0.02 0.05 -0.04 3.15 3.10 2q8tC1 PHE 18 HB3 -0.06 0.02 0.06 -0.04 3.06 3.04 2q8tC1 PHE 18 HD2 -0.03 0.03 -0.03 -0.04 7.28 7.21 2q8tC1 PHE 18 HE2 -0.01 -0.00 -0.04 -0.04 7.38 7.29 2q8tC1 PHE 18 HZ -0.00 0.00 -0.04 -0.04 7.32 7.23 2q8tC1 THR 19 H -0.06 0.07 0.16 -0.55 8.28 7.90 2q8tC1 THR 19 HA -0.20 0.18 0.55 -0.75 4.39 4.17 2q8tC1 THR 19 HB 0.00 0.07 -0.11 -0.04 4.32 4.24 2q8tC1 THR 19 HG23 0.04 -0.03 -0.12 -0.04 1.22 1.07 2q8tC1 TYR 20 H 0.00 0.26 0.11 -0.55 8.29 8.11 2q8tC1 TYR 20 HA 0.03 0.19 0.67 -0.75 4.56 4.71 2q8tC1 TYR 20 HB2 0.01 -0.01 -0.00 -0.04 3.06 3.02 2q8tC1 TYR 20 HB3 0.03 0.00 -0.05 -0.04 2.98 2.92 2q8tC1 TYR 20 HD2 -0.01 -0.00 -0.25 -0.04 7.15 6.85 2q8tC1 TYR 20 HE2 -0.04 0.07 -0.03 -0.04 6.85 6.81 2q8tC1 THR 21 H 0.21 0.59 0.28 -0.55 8.28 8.82 2q8tC1 THR 21 HA 0.09 0.03 0.60 -0.75 4.39 4.36 2q8tC1 THR 21 HB 0.18 0.04 0.14 -0.04 4.32 4.64 2q8tC1 THR 21 HG23 0.36 0.02 -0.05 -0.04 1.22 1.51 2q8tC1 THR 22 H -0.15 0.09 0.21 -0.55 8.28 7.88 2q8tC1 THR 22 HA -0.02 0.18 0.75 -0.75 4.39 4.55 2q8tC1 THR 22 HB -0.25 0.00 0.11 -0.04 4.32 4.14 2q8tC1 THR 22 HG23 -0.08 0.02 -0.00 -0.04 1.22 1.12 2q8tC1 TYR 23 H -0.07 0.02 0.01 -0.55 8.29 7.70 2q8tC1 TYR 23 HA -0.11 0.16 0.83 -0.75 4.56 4.68 2q8tC1 TYR 23 HB2 -0.07 -0.01 -0.02 -0.04 3.06 2.91 2q8tC1 TYR 23 HB3 -0.12 0.10 -0.01 -0.04 2.98 2.91 2q8tC1 TYR 23 HD2 -0.03 0.02 -0.01 -0.04 7.15 7.09 2q8tC1 TYR 23 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.81 2q8tC1 LYS 24 H -0.29 0.14 0.09 -0.55 8.42 7.81 2q8tC1 LYS 24 HA -2.26 0.02 0.47 -0.75 4.32 1.79 2q8tC1 LYS 24 HB2 -0.87 -0.01 0.08 -0.04 1.87 1.03 2q8tC1 LYS 24 HB3 -0.47 0.00 0.09 -0.04 1.79 1.37 2q8tC1 LYS 24 HG2 -0.59 0.11 -0.29 -0.04 1.46 0.65 2q8tC1 LYS 24 HG3 -1.61 -0.04 -0.03 -0.04 1.46 -0.26 2q8tC1 LYS 24 HD2 -0.24 -0.06 -0.00 -0.04 1.69 1.35 2q8tC1 LYS 24 HD3 -0.23 0.00 -0.02 -0.04 1.68 1.39 2q8tC1 LYS 24 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.87 2q8tC1 LYS 24 HE3 0.13 0.05 -0.03 -0.04 2.99 3.09 2q8tC1 ILE 25 H -1.25 0.10 0.09 -0.55 8.25 6.64 2q8tC1 ILE 25 HA -0.16 0.14 0.63 -0.75 4.18 4.03 2q8tC1 ILE 25 HB -0.02 -0.03 -0.02 -0.04 1.89 1.78 2q8tC1 ILE 25 HG12 0.05 0.01 -0.05 -0.04 1.49 1.46 2q8tC1 ILE 25 HG13 -0.01 0.03 -0.01 -0.04 1.21 1.18 2q8tC1 ILE 25 HG23 0.02 0.04 -0.20 -0.04 0.93 0.75 2q8tC1 ILE 25 HD13 0.29 -0.01 -0.07 -0.04 0.88 1.05 2q8tC1 PRO 26 HA -0.04 0.03 0.36 -0.51 4.44 4.28 2q8tC1 PRO 26 HB2 -0.04 -0.09 0.04 -0.04 2.28 2.15 2q8tC1 PRO 26 HB3 -0.05 0.05 0.08 -0.04 2.02 2.06 2q8tC1 PRO 26 HG2 -0.05 0.04 0.07 -0.04 2.03 2.05 2q8tC1 PRO 26 HG3 -0.07 0.08 0.07 -0.04 2.03 2.08 2q8tC1 PRO 26 HD2 -0.04 0.05 0.14 -0.04 3.68 3.79 2q8tC1 PRO 26 HD3 -0.09 0.22 0.23 -0.04 3.65 3.97 2q8tC1 ARG 27 H -0.06 0.12 0.17 -0.55 8.46 8.14 2q8tC1 ARG 27 HA -0.47 0.12 0.33 -0.75 4.34 3.57 2q8tC1 ARG 27 HB2 -0.34 -0.01 0.15 -0.04 1.90 1.66 2q8tC1 ARG 27 HB3 -0.19 -0.04 0.10 -0.04 1.80 1.63 2q8tC1 ARG 27 HG2 -0.40 0.07 -0.00 -0.04 1.67 1.29 2q8tC1 ARG 27 HG3 -0.83 -0.00 0.02 -0.04 1.67 0.82 2q8tC1 ARG 27 HD2 -0.14 0.02 -0.09 -0.04 3.22 2.97 2q8tC1 ARG 27 HD3 -0.18 0.06 -0.03 -0.04 3.22 3.04 2q8tC1 GLN 28 H -0.08 0.02 -0.14 -0.55 8.47 7.72 2q8tC1 GLN 28 HA -0.06 0.15 0.36 -0.75 4.36 4.05 2q8tC1 GLN 28 HB2 -0.05 -0.03 0.08 -0.04 2.15 2.12 2q8tC1 GLN 28 HB3 -0.04 -0.03 -0.01 -0.04 2.02 1.90 2q8tC1 GLN 28 HG2 -0.02 -0.02 -0.00 -0.04 2.40 2.31 2q8tC1 GLN 28 HG3 -0.02 0.02 -0.03 -0.04 2.39 2.32 2q8tC1 GLN 28 HE21 -0.02 0.02 0.03 -0.04 6.97 6.96 2q8tC1 GLN 28 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 2q8tC1 ARG 29 H -0.04 0.28 -0.45 -0.55 8.46 7.70 2q8tC1 ARG 29 HA 0.00 0.10 0.65 -0.75 4.34 4.34 2q8tC1 ARG 29 HB2 0.00 0.19 0.03 -0.04 1.90 2.07 2q8tC1 ARG 29 HB3 0.03 -0.15 0.12 -0.04 1.80 1.76 2q8tC1 ARG 29 HG2 -0.01 -0.07 -0.06 -0.04 1.67 1.49 2q8tC1 ARG 29 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.64 2q8tC1 ARG 29 HD2 0.02 -0.07 0.07 -0.04 3.22 3.19 2q8tC1 ARG 29 HD3 0.00 0.04 -0.07 -0.04 3.22 3.16 2q8tC1 ILE 30 H -0.04 0.61 -0.23 -0.55 8.25 8.04 2q8tC1 ILE 30 HA 0.07 -0.04 0.63 -0.75 4.18 4.09 2q8tC1 ILE 30 HB -0.10 0.11 0.08 -0.04 1.89 1.93 2q8tC1 ILE 30 HG12 0.08 -0.02 -0.18 -0.04 1.49 1.32 2q8tC1 ILE 30 HG13 0.01 -0.06 -0.27 -0.04 1.21 0.85 2q8tC1 ILE 30 HG23 0.14 0.01 -0.27 -0.04 0.93 0.76 2q8tC1 ILE 30 HD13 -0.35 -0.01 -0.15 -0.04 0.88 0.33 2q8tC1 MET 31 H 0.11 0.45 0.41 -0.55 8.47 8.90 2q8tC1 MET 31 HA 0.06 0.21 1.01 -0.75 4.52 5.05 2q8tC1 MET 31 HB2 0.05 -0.08 -0.15 -0.04 2.15 1.93 2q8tC1 MET 31 HB3 0.09 0.05 -0.02 -0.04 2.03 2.10 2q8tC1 MET 31 HG2 0.06 -0.01 -0.33 -0.04 2.63 2.31 2q8tC1 MET 31 HG3 0.04 0.00 0.02 -0.04 2.56 2.58 2q8tC1 MET 31 HE3 0.05 -0.01 -0.10 -0.04 2.10 2.00 2q8tC1 ASP 32 H 0.19 0.41 0.34 -0.55 8.40 8.79 2q8tC1 ASP 32 HA 0.18 0.22 0.84 -0.75 4.63 5.12 2q8tC1 ASP 32 HB2 0.08 0.02 -0.23 -0.04 2.71 2.53 2q8tC1 ASP 32 HB3 0.12 -0.08 -0.05 -0.04 2.70 2.66 2q8tC1 TYR 33 H -0.01 0.32 0.23 -0.55 8.29 8.28 2q8tC1 TYR 33 HA -0.11 0.24 0.81 -0.75 4.56 4.74 2q8tC1 TYR 33 HB2 -0.65 0.01 0.01 -0.04 3.06 2.38 2q8tC1 TYR 33 HB3 -0.07 -0.01 -0.19 -0.04 2.98 2.67 2q8tC1 TYR 33 HD2 -0.05 -0.00 -0.21 -0.04 7.15 6.84 2q8tC1 TYR 33 HE2 -0.00 0.03 -0.09 -0.04 6.85 6.75 2q8tC1 TYR 34 H -0.36 0.58 0.33 -0.55 8.29 8.29 2q8tC1 TYR 34 HA -0.24 0.10 0.30 -0.75 4.56 3.96 2q8tC1 TYR 34 HB2 -0.09 0.03 0.14 -0.04 3.06 3.11 2q8tC1 TYR 34 HB3 -0.14 0.11 0.12 -0.04 2.98 3.02 2q8tC1 TYR 34 HD2 -0.04 0.15 -0.36 -0.04 7.15 6.87 2q8tC1 TYR 34 HE2 0.00 -0.02 -0.18 -0.04 6.85 6.61 2q8tC1 GLU 35 H 0.12 0.14 0.16 -0.55 8.60 8.48 2q8tC1 GLU 35 HA -0.02 0.18 0.88 -0.75 4.29 4.58 2q8tC1 GLU 35 HB2 0.05 -0.02 0.12 -0.04 2.09 2.19 2q8tC1 GLU 35 HB3 0.02 0.09 0.15 -0.04 1.99 2.20 2q8tC1 GLU 35 HG2 0.04 0.01 0.03 -0.04 2.34 2.38 2q8tC1 GLU 35 HG3 0.11 -0.05 0.06 -0.04 2.34 2.41 2q8tC1 THR 36 H -0.01 0.43 0.29 -0.55 8.28 8.44 2q8tC1 THR 36 HA 0.13 0.07 0.64 -0.75 4.39 4.47 2q8tC1 THR 36 HB -0.01 0.18 0.30 -0.04 4.32 4.75 2q8tC1 THR 36 HG23 -0.02 -0.05 -0.18 -0.04 1.22 0.93 2q8tC1 ASN 37 H 0.03 0.31 0.26 -0.55 8.53 8.58 2q8tC1 ASN 37 HA 0.01 0.06 0.43 -0.75 4.76 4.51 2q8tC1 ASN 37 HB2 0.01 -0.00 0.17 -0.04 2.88 3.02 2q8tC1 ASN 37 HB3 0.00 -0.04 0.04 -0.04 2.79 2.75 2q8tC1 ASN 37 HD21 0.00 0.05 0.04 -0.04 7.03 7.08 2q8tC1 ASN 37 HD22 0.01 0.03 0.08 -0.04 7.74 7.81 2q8tC1 SER 38 H 0.00 0.13 0.19 -0.55 8.46 8.24 2q8tC1 SER 38 HA -0.00 0.13 0.48 -0.75 4.49 4.34 2q8tC1 SER 38 HB2 0.00 0.03 0.08 -0.04 3.95 4.03 2q8tC1 SER 38 HB3 0.00 0.01 0.15 -0.04 3.93 4.05 2q8tC1 GLN 39 H 0.00 -0.03 -0.33 -0.55 8.47 7.57 2q8tC1 GLN 39 HA 0.01 0.17 0.57 -0.75 4.36 4.35 2q8tC1 GLN 39 HB2 0.01 -0.05 -0.05 -0.04 2.15 2.02 2q8tC1 GLN 39 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 2q8tC1 GLN 39 HG2 0.01 0.05 -0.02 -0.04 2.40 2.40 2q8tC1 GLN 39 HG3 0.01 -0.10 -0.05 -0.04 2.39 2.21 2q8tC1 GLN 39 HE21 0.01 0.04 -0.01 -0.04 6.97 6.97 2q8tC1 GLN 39 HE22 0.01 -0.07 -0.00 -0.04 7.69 7.58 2q8tC1 CYS 40 H -0.01 0.38 -0.43 -0.55 8.50 7.89 2q8tC1 CYS 40 HA -0.01 0.00 0.37 -0.75 4.58 4.19 2q8tC1 CYS 40 HB2 -0.05 0.24 0.06 -0.04 2.97 3.18 2q8tC1 CYS 40 HB3 -0.13 -0.12 0.11 -0.04 2.97 2.79 2q8tC1 SER 41 H 0.01 0.07 0.13 -0.55 8.46 8.13 2q8tC1 SER 41 HA 0.03 0.13 0.33 -0.75 4.49 4.23 2q8tC1 SER 41 HB2 0.07 -0.00 0.13 -0.04 3.95 4.11 2q8tC1 SER 41 HB3 0.11 -0.01 0.12 -0.04 3.93 4.10 2q8tC1 LYS 42 H -0.04 0.08 -0.46 -0.55 8.42 7.44 2q8tC1 LYS 42 HA 0.03 0.15 0.74 -0.75 4.32 4.49 2q8tC1 LYS 42 HB2 -0.10 0.04 -0.00 -0.04 1.87 1.77 2q8tC1 LYS 42 HB3 0.04 0.09 -0.08 -0.04 1.79 1.79 2q8tC1 LYS 42 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.40 2q8tC1 LYS 42 HG3 0.02 -0.01 -0.45 -0.04 1.46 0.98 2q8tC1 LYS 42 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.61 2q8tC1 LYS 42 HD3 -0.27 0.01 -0.17 -0.04 1.68 1.20 2q8tC1 LYS 42 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.88 2q8tC1 LYS 42 HE3 -0.05 0.10 -0.02 -0.04 2.99 2.97 2q8tC1 PRO 43 HA 0.00 0.12 0.59 -0.51 4.44 4.65 2q8tC1 PRO 43 HB2 -0.03 -0.03 0.01 -0.04 2.28 2.19 2q8tC1 PRO 43 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 2q8tC1 PRO 43 HG2 0.04 -0.05 0.08 -0.04 2.03 2.07 2q8tC1 PRO 43 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2q8tC1 PRO 43 HD2 0.09 0.08 0.22 -0.04 3.68 4.02 2q8tC1 PRO 43 HD3 0.03 0.17 0.10 -0.04 3.65 3.91 2q8tC1 GLY 44 H -0.02 0.24 0.24 -0.55 8.43 8.35 2q8tC1 GLY 44 HA2 0.06 0.25 0.75 -0.51 4.01 4.56 2q8tC1 GLY 44 HA3 0.02 -0.03 0.33 -0.51 4.01 3.82 2q8tC1 ILE 45 H -0.15 0.51 0.23 -0.55 8.25 8.29 2q8tC1 ILE 45 HA -0.20 0.26 0.83 -0.75 4.18 4.32 2q8tC1 ILE 45 HB -0.38 -0.08 -0.01 -0.04 1.89 1.38 2q8tC1 ILE 45 HG12 -0.22 -0.09 -0.18 -0.04 1.49 0.96 2q8tC1 ILE 45 HG13 -0.32 0.02 -0.12 -0.04 1.21 0.75 2q8tC1 ILE 45 HG23 -0.74 0.01 -0.28 -0.04 0.93 -0.13 2q8tC1 ILE 45 HD13 -0.12 0.02 -0.04 -0.04 0.88 0.71 2q8tC1 VAL 46 H -0.46 0.73 0.20 -0.55 8.24 8.16 2q8tC1 VAL 46 HA -0.17 0.30 0.88 -0.75 4.13 4.39 2q8tC1 VAL 46 HB -1.44 0.01 0.04 -0.04 2.12 0.69 2q8tC1 VAL 46 HG13 -0.13 -0.02 -0.32 -0.04 0.97 0.46 2q8tC1 VAL 46 HG23 -0.20 -0.02 -0.24 -0.04 0.95 0.45 2q8tC1 PHE 47 H 0.13 0.51 0.27 -0.55 8.34 8.70 2q8tC1 PHE 47 HA 0.10 0.28 1.16 -0.75 4.62 5.41 2q8tC1 PHE 47 HB2 0.16 -0.06 0.09 -0.04 3.15 3.30 2q8tC1 PHE 47 HB3 0.17 0.04 -0.09 -0.04 3.06 3.13 2q8tC1 PHE 47 HD2 0.16 0.11 -0.08 -0.04 7.28 7.44 2q8tC1 PHE 47 HE2 -0.17 -0.02 -0.16 -0.04 7.38 6.98 2q8tC1 PHE 47 HZ -0.14 0.08 -0.05 -0.04 7.32 7.17 2q8tC1 ILE 48 H 0.26 0.68 0.21 -0.55 8.25 8.85 2q8tC1 ILE 48 HA 0.16 0.34 0.85 -0.75 4.18 4.79 2q8tC1 ILE 48 HB 0.15 -0.09 0.10 -0.04 1.89 2.01 2q8tC1 ILE 48 HG12 0.19 0.02 -0.23 -0.04 1.49 1.42 2q8tC1 ILE 48 HG13 0.17 -0.10 -0.44 -0.04 1.21 0.80 2q8tC1 ILE 48 HG23 0.09 0.06 -0.18 -0.04 0.93 0.86 2q8tC1 ILE 48 HD13 0.23 0.00 -0.18 -0.04 0.88 0.90 2q8tC1 THR 49 H 0.15 0.52 0.24 -0.55 8.28 8.64 2q8tC1 THR 49 HA 0.11 0.15 0.88 -0.75 4.39 4.77 2q8tC1 THR 49 HB 0.09 0.14 0.24 -0.04 4.32 4.75 2q8tC1 THR 49 HG23 0.15 0.05 -0.02 -0.04 1.22 1.37 2q8tC1 LYS 50 H 0.04 0.74 0.30 -0.55 8.42 8.95 2q8tC1 LYS 50 HA 0.02 0.11 0.38 -0.75 4.32 4.07 2q8tC1 LYS 50 HB2 0.02 -0.03 0.15 -0.04 1.87 1.98 2q8tC1 LYS 50 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 2q8tC1 LYS 50 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.40 2q8tC1 LYS 50 HG3 0.03 0.02 -0.33 -0.04 1.46 1.14 2q8tC1 LYS 50 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 2q8tC1 LYS 50 HD3 0.01 -0.09 0.00 -0.04 1.68 1.56 2q8tC1 LYS 50 HE2 0.01 -0.06 -0.05 -0.04 2.99 2.85 2q8tC1 LYS 50 HE3 0.00 0.15 -0.24 -0.04 2.99 2.86 2q8tC1 ARG 51 H 0.01 0.03 -0.14 -0.55 8.46 7.80 2q8tC1 ARG 51 HA -0.05 0.16 0.49 -0.75 4.34 4.18 2q8tC1 ARG 51 HB2 0.02 0.00 0.07 -0.04 1.90 1.95 2q8tC1 ARG 51 HB3 -0.03 -0.08 0.01 -0.04 1.80 1.66 2q8tC1 ARG 51 HG2 0.11 -0.02 0.00 -0.04 1.67 1.72 2q8tC1 ARG 51 HG3 -0.20 0.02 0.02 -0.04 1.67 1.47 2q8tC1 ARG 51 HD2 -0.02 0.05 0.06 -0.04 3.22 3.27 2q8tC1 ARG 51 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 2q8tC1 GLY 52 H -0.06 0.25 -0.52 -0.55 8.43 7.56 2q8tC1 GLY 52 HA2 -0.02 0.09 0.18 -0.51 4.01 3.75 2q8tC1 GLY 52 HA3 -0.10 0.14 0.50 -0.51 4.01 4.04 2q8tC1 HIS 53 H -0.09 -0.09 -0.03 -0.55 8.41 7.65 2q8tC1 HIS 53 HA 0.07 0.23 0.88 -0.75 4.63 5.05 2q8tC1 HIS 53 HB2 0.07 -0.09 0.01 -0.04 3.26 3.22 2q8tC1 HIS 53 HB3 0.07 0.06 -0.04 -0.04 3.20 3.25 2q8tC1 HIS 53 HD2 0.04 -0.07 -0.05 -0.04 6.97 6.84 2q8tC1 HIS 53 HE1 0.03 0.02 -0.07 -0.04 7.75 7.69 2q8tC1 SER 54 H 0.18 0.20 0.17 -0.55 8.46 8.46 2q8tC1 SER 54 HA 0.15 0.34 0.89 -0.75 4.49 5.11 2q8tC1 SER 54 HB2 0.13 -0.02 0.12 -0.04 3.95 4.14 2q8tC1 SER 54 HB3 0.12 -0.02 -0.14 -0.04 3.93 3.84 2q8tC1 VAL 55 H 0.15 0.71 0.30 -0.55 8.24 8.85 2q8tC1 VAL 55 HA 0.12 0.12 0.87 -0.75 4.13 4.48 2q8tC1 VAL 55 HB 0.26 -0.02 0.09 -0.04 2.12 2.41 2q8tC1 VAL 55 HG13 0.19 0.02 -0.08 -0.04 0.97 1.06 2q8tC1 VAL 55 HG23 0.16 0.03 -0.23 -0.04 0.95 0.86 2q8tC1 CYS 56 H 0.10 0.14 0.20 -0.55 8.50 8.40 2q8tC1 CYS 56 HA 0.03 0.12 0.61 -0.75 4.58 4.59 2q8tC1 CYS 56 HB2 0.09 -0.05 0.23 -0.04 2.97 3.20 2q8tC1 CYS 56 HB3 0.13 0.16 0.12 -0.04 2.97 3.34 2q8tC1 THR 57 H 0.02 0.61 0.44 -0.55 8.28 8.79 2q8tC1 THR 57 HA 0.13 0.09 1.03 -0.75 4.39 4.89 2q8tC1 THR 57 HB -0.21 -0.07 0.06 -0.04 4.32 4.06 2q8tC1 THR 57 HG23 0.47 0.03 -0.20 -0.04 1.22 1.47 2q8tC1 ASN 58 H -0.32 0.17 0.14 -0.55 8.53 7.97 2q8tC1 ASN 58 HA -1.26 0.27 0.59 -0.75 4.76 3.60 2q8tC1 ASN 58 HB2 -0.67 0.09 0.09 -0.04 2.88 2.36 2q8tC1 ASN 58 HB3 -0.39 -0.10 0.18 -0.04 2.79 2.44 2q8tC1 ASN 58 HD21 -0.10 0.05 -0.03 -0.04 7.03 6.91 2q8tC1 ASN 58 HD22 -0.14 0.04 -0.01 -0.04 7.74 7.58 2q8tC1 PRO 59 HA -0.29 0.07 0.30 -0.51 4.44 4.01 2q8tC1 PRO 59 HB2 -0.15 0.04 -0.06 -0.04 2.28 2.07 2q8tC1 PRO 59 HB3 -0.15 0.06 -0.00 -0.04 2.02 1.88 2q8tC1 PRO 59 HG2 -0.10 -0.01 -0.22 -0.04 2.03 1.67 2q8tC1 PRO 59 HG3 -0.17 -0.01 -0.29 -0.04 2.03 1.53 2q8tC1 PRO 59 HD2 -0.28 0.11 0.08 -0.04 3.68 3.55 2q8tC1 PRO 59 HD3 -0.33 0.32 0.20 -0.04 3.65 3.80 2q8tC1 SER 60 H -0.26 0.03 -0.44 -0.55 8.46 7.25 2q8tC1 SER 60 HA -0.15 0.24 0.65 -0.75 4.49 4.48 2q8tC1 SER 60 HB2 -0.09 0.02 0.09 -0.04 3.95 3.93 2q8tC1 SER 60 HB3 -0.10 0.02 -0.02 -0.04 3.93 3.78 2q8tC1 ASP 61 H -0.31 0.30 -0.19 -0.55 8.40 7.65 2q8tC1 ASP 61 HA -0.15 0.08 0.63 -0.75 4.63 4.44 2q8tC1 ASP 61 HB2 -0.69 0.12 0.11 -0.04 2.71 2.20 2q8tC1 ASP 61 HB3 -0.50 -0.14 -0.02 -0.04 2.70 2.01 2q8tC1 LYS 62 H -0.06 0.17 0.17 -0.55 8.42 8.14 2q8tC1 LYS 62 HA -0.09 0.15 0.30 -0.75 4.32 3.92 2q8tC1 LYS 62 HB2 -0.01 0.09 0.13 -0.04 1.87 2.03 2q8tC1 LYS 62 HB3 0.04 -0.05 0.15 -0.04 1.79 1.88 2q8tC1 LYS 62 HG2 0.04 -0.02 -0.21 -0.04 1.46 1.23 2q8tC1 LYS 62 HG3 -0.01 0.02 0.01 -0.04 1.46 1.44 2q8tC1 LYS 62 HD2 0.01 0.03 0.02 -0.04 1.69 1.70 2q8tC1 LYS 62 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 2q8tC1 LYS 62 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 2q8tC1 LYS 62 HE3 0.01 0.02 -0.01 -0.04 2.99 2.98 2q8tC1 TRP 63 H 0.15 0.10 -0.04 -0.55 7.97 7.63 2q8tC1 TRP 63 HA -0.16 0.08 0.43 -0.75 4.62 4.22 2q8tC1 TRP 63 HB2 -0.46 0.06 0.05 -0.04 3.23 2.84 2q8tC1 TRP 63 HB3 -0.16 0.01 0.09 -0.04 3.23 3.14 2q8tC1 TRP 63 HD1 -0.11 -0.01 -0.00 -0.04 7.22 7.05 2q8tC1 TRP 63 HE1 -0.09 0.09 -0.15 -0.04 10.20 10.01 2q8tC1 TRP 63 HE3 -1.59 0.02 -0.27 -0.04 7.59 5.71 2q8tC1 TRP 63 HZ2 -0.03 0.09 -0.12 -0.04 7.44 7.34 2q8tC1 TRP 63 HZ3 -0.63 0.08 -0.08 -0.04 7.13 6.46 2q8tC1 TRP 63 HH2 -0.01 0.06 -0.04 -0.04 7.19 7.16 2q8tC1 VAL 64 H -1.05 0.09 -0.56 -0.55 8.24 6.18 2q8tC1 VAL 64 HA -0.65 0.03 0.33 -0.75 4.13 3.09 2q8tC1 VAL 64 HB -0.60 0.25 0.03 -0.04 2.12 1.77 2q8tC1 VAL 64 HG13 -0.34 -0.01 -0.24 -0.04 0.97 0.33 2q8tC1 VAL 64 HG23 -1.66 -0.04 -0.07 -0.04 0.95 -0.86 2q8tC1 GLN 65 H -0.27 0.46 -0.05 -0.55 8.47 8.06 2q8tC1 GLN 65 HA -0.14 0.02 0.46 -0.75 4.36 3.95 2q8tC1 GLN 65 HB2 -0.09 0.06 0.13 -0.04 2.15 2.21 2q8tC1 GLN 65 HB3 -0.07 -0.05 0.01 -0.04 2.02 1.87 2q8tC1 GLN 65 HG2 -0.14 -0.01 0.05 -0.04 2.40 2.26 2q8tC1 GLN 65 HG3 -0.20 0.19 0.01 -0.04 2.39 2.36 2q8tC1 GLN 65 HE21 -0.08 -0.06 -0.02 -0.04 6.97 6.77 2q8tC1 GLN 65 HE22 -0.12 0.15 0.03 -0.04 7.69 7.71 2q8tC1 ASP 66 H -0.03 0.67 -0.13 -0.55 8.40 8.37 2q8tC1 ASP 66 HA 0.05 0.02 0.40 -0.75 4.63 4.34 2q8tC1 ASP 66 HB2 0.17 0.02 0.11 -0.04 2.71 2.97 2q8tC1 ASP 66 HB3 0.15 -0.02 -0.00 -0.04 2.70 2.78 2q8tC1 TYR 67 H 0.26 0.59 -0.06 -0.55 8.29 8.53 2q8tC1 TYR 67 HA 0.05 -0.01 0.41 -0.75 4.56 4.25 2q8tC1 TYR 67 HB2 0.13 0.10 0.11 -0.04 3.06 3.36 2q8tC1 TYR 67 HB3 0.06 -0.01 -0.07 -0.04 2.98 2.92 2q8tC1 TYR 67 HD2 -0.19 -0.06 -0.05 -0.04 7.15 6.80 2q8tC1 TYR 67 HE2 -0.01 0.07 -0.06 -0.04 6.85 6.80 2q8tC1 ILE 68 H 0.04 0.50 -0.29 -0.55 8.25 7.95 2q8tC1 ILE 68 HA -0.23 0.01 0.25 -0.75 4.18 3.46 2q8tC1 ILE 68 HB -0.17 0.13 0.15 -0.04 1.89 1.97 2q8tC1 ILE 68 HG12 -1.33 -0.05 -0.07 -0.04 1.49 -0.00 2q8tC1 ILE 68 HG13 -0.31 0.15 -0.03 -0.04 1.21 0.98 2q8tC1 ILE 68 HG23 -0.19 -0.02 -0.14 -0.04 0.93 0.54 2q8tC1 ILE 68 HD13 -0.35 -0.03 -0.11 -0.04 0.88 0.35 2q8tC1 LYS 69 H 0.01 0.48 -0.10 -0.55 8.42 8.26 2q8tC1 LYS 69 HA 0.02 -0.02 0.48 -0.75 4.32 4.05 2q8tC1 LYS 69 HB2 0.04 0.15 0.20 -0.04 1.87 2.21 2q8tC1 LYS 69 HB3 0.03 -0.05 -0.01 -0.04 1.79 1.71 2q8tC1 LYS 69 HG2 0.00 -0.06 0.04 -0.04 1.46 1.41 2q8tC1 LYS 69 HG3 -0.01 0.18 0.06 -0.04 1.46 1.65 2q8tC1 LYS 69 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2q8tC1 LYS 69 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 2q8tC1 LYS 69 HE2 0.01 0.02 -0.21 -0.04 2.99 2.77 2q8tC1 LYS 69 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.85 2q8tC1 ASP 70 H 0.06 0.61 -0.03 -0.55 8.40 8.49 2q8tC1 ASP 70 HA 0.03 -0.01 0.49 -0.75 4.63 4.39 2q8tC1 ASP 70 HB2 0.04 -0.03 0.10 -0.04 2.71 2.78 2q8tC1 ASP 70 HB3 0.01 0.09 0.09 -0.04 2.70 2.85 2q8tC1 MET 71 H 0.08 0.26 -0.71 -0.55 8.47 7.54 2q8tC1 MET 71 HA 0.08 0.13 0.53 -0.75 4.52 4.51 2q8tC1 MET 71 HB2 0.21 0.07 0.04 -0.04 2.15 2.43 2q8tC1 MET 71 HB3 0.24 -0.09 0.08 -0.04 2.03 2.22 2q8tC1 MET 71 HG2 0.12 0.01 -0.12 -0.04 2.63 2.59 2q8tC1 MET 71 HG3 0.12 0.17 -0.11 -0.04 2.56 2.69 2q8tC1 MET 71 HE3 0.14 -0.00 -0.17 -0.04 2.10 2.02 2q8tC1 LYS 72 H 0.07 0.32 -0.19 -0.55 8.42 8.06 2q8tC1 LYS 72 HA 0.09 -0.06 0.53 -0.75 4.32 4.13 2q8tC1 LYS 72 HB2 0.05 0.12 0.19 -0.04 1.87 2.19 2q8tC1 LYS 72 HB3 0.04 0.02 0.07 -0.04 1.79 1.87 2q8tC1 LYS 72 HG2 0.04 -0.26 0.08 -0.04 1.46 1.28 2q8tC1 LYS 72 HG3 0.05 0.02 0.07 -0.04 1.46 1.56 2q8tC1 LYS 72 HD2 0.03 0.05 0.03 -0.04 1.69 1.75 2q8tC1 LYS 72 HD3 0.03 0.02 -0.03 -0.04 1.68 1.65 2q8tC1 LYS 72 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 2q8tC1 LYS 72 HE3 0.02 -0.15 0.02 -0.04 2.99 2.84 2q8tC1 GLU 73 H 0.05 0.04 0.16 -0.55 8.60 8.30 2q8tC1 GLU 73 HA 0.03 0.20 0.75 -0.75 4.29 4.51 2q8tC1 GLU 73 HB2 0.03 -0.05 0.09 -0.04 2.09 2.13 2q8tC1 GLU 73 HB3 0.02 -0.04 0.20 -0.04 1.99 2.13 2q8tC1 GLU 73 HG2 0.03 0.02 -0.08 -0.04 2.34 2.28 2q8tC1 GLU 73 HG3 0.05 0.32 -0.48 -0.04 2.34 2.19 2q8tC1 ASN 74 H 0.03 0.05 -0.07 -0.55 8.53 7.99 2q8tC1 ASN 74 HA 0.01 0.23 0.57 -0.75 4.76 4.81 2q8tC1 ASN 74 HB2 0.02 0.00 0.08 -0.04 2.88 2.94 2q8tC1 ASN 74 HB3 0.01 0.03 0.07 -0.04 2.79 2.86 2q8tC1 ASN 74 HD21 0.01 0.01 -0.02 -0.04 7.03 6.98 2q8tC1 ASN 74 HD22 0.01 0.03 0.03 -0.04 7.74 7.77