============================================================================= 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 -24.139 -25.120 1.636 -99.200 -91.000 HIS 3 0.900 -16.642 -24.526 -2.812 -99.200 -91.000 PHE 9 1.000 -15.917 -8.379 -6.795 -99.200 -91.000 TYR 11 0.840 -13.621 -7.998 -16.386 -99.200 -91.000 TYR 14 0.840 -1.279 -8.253 -17.556 -99.200 -91.000 TYR 24 0.840 -11.283 -22.173 -20.164 -99.200 -91.000 TYR 25 0.840 -11.256 -20.576 -12.261 -99.200 -91.000 PHE 38 1.000 -7.373 -16.909 -20.342 -99.200 -91.000 HIS 44 0.900 1.932 -15.434 -10.699 -99.200 -91.000 TRP 54 1.040 -6.914 -10.655 -24.487 -99.200 -91.000 TRP6 54 1.020 -6.040 -11.994 -22.708 -99.200 -91.000 TYR 58 0.840 -4.611 -16.070 -25.571 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q8tD1 PRO 10 HA -0.13 -0.13 0.23 -0.51 4.44 3.90 2q8tD1 PRO 10 HB2 -0.60 0.34 -0.05 -0.04 2.28 1.94 2q8tD1 PRO 10 HB3 -1.25 -0.08 0.01 -0.04 2.02 0.67 2q8tD1 PRO 10 HG2 -0.11 -0.04 -0.02 -0.04 2.03 1.82 2q8tD1 PRO 10 HG3 -0.09 -0.02 0.03 -0.04 2.03 1.90 2q8tD1 PRO 10 HD2 -0.12 -0.01 0.04 -0.04 3.68 3.54 2q8tD1 PRO 10 HD3 -0.07 -0.04 0.03 -0.04 3.65 3.53 2q8tD1 TYR 11 H 0.26 0.07 0.09 -0.55 8.29 8.16 2q8tD1 TYR 11 HA -0.07 0.18 0.77 -0.75 4.56 4.68 2q8tD1 TYR 11 HB2 -0.01 -0.04 0.11 -0.04 3.06 3.07 2q8tD1 TYR 11 HB3 -0.01 0.01 0.11 -0.04 2.98 3.05 2q8tD1 TYR 11 HD2 -0.03 -0.04 0.03 -0.04 7.15 7.06 2q8tD1 TYR 11 HE2 -0.02 -0.00 -0.02 -0.04 6.85 6.77 2q8tD1 HIS 12 H -0.35 -0.04 -0.19 -0.55 8.41 7.28 2q8tD1 HIS 12 HA 0.04 0.16 0.72 -0.75 4.63 4.80 2q8tD1 HIS 12 HB2 0.02 0.08 0.11 -0.04 3.26 3.42 2q8tD1 HIS 12 HB3 0.03 -0.05 0.04 -0.04 3.20 3.18 2q8tD1 HIS 12 HD2 0.04 -0.04 0.02 -0.04 6.97 6.95 2q8tD1 HIS 12 HE1 -0.02 -0.03 -0.04 -0.04 7.75 7.61 2q8tD1 PRO 13 HA 0.01 0.09 0.51 -0.51 4.44 4.54 2q8tD1 PRO 13 HB2 0.06 0.06 -0.11 -0.04 2.28 2.24 2q8tD1 PRO 13 HB3 0.04 0.02 0.08 -0.04 2.02 2.13 2q8tD1 PRO 13 HG2 0.08 0.00 0.03 -0.04 2.03 2.10 2q8tD1 PRO 13 HG3 0.06 0.03 0.05 -0.04 2.03 2.12 2q8tD1 PRO 13 HD2 0.14 0.04 0.21 -0.04 3.68 4.03 2q8tD1 PRO 13 HD3 0.08 0.16 0.13 -0.04 3.65 3.98 2q8tD1 SER 14 H 0.01 0.14 0.16 -0.55 8.46 8.23 2q8tD1 SER 14 HA 0.07 0.15 0.81 -0.75 4.49 4.77 2q8tD1 SER 14 HB2 -0.00 -0.00 -0.03 -0.04 3.95 3.88 2q8tD1 SER 14 HB3 0.01 -0.04 0.12 -0.04 3.93 3.98 2q8tD1 GLU 15 H 0.05 0.12 0.13 -0.55 8.60 8.35 2q8tD1 GLU 15 HA 0.04 0.13 0.67 -0.75 4.29 4.37 2q8tD1 GLU 15 HB2 0.17 -0.04 0.10 -0.04 2.09 2.28 2q8tD1 GLU 15 HB3 0.11 0.01 -0.10 -0.04 1.99 1.97 2q8tD1 GLU 15 HG2 0.20 -0.00 -0.05 -0.04 2.34 2.45 2q8tD1 GLU 15 HG3 0.09 0.04 -0.01 -0.04 2.34 2.41 2q8tD1 CYS 16 H -0.06 0.28 0.20 -0.55 8.50 8.37 2q8tD1 CYS 16 HA -0.15 0.14 0.69 -0.75 4.58 4.51 2q8tD1 CYS 16 HB2 -0.49 -0.00 -0.03 -0.04 2.97 2.40 2q8tD1 CYS 16 HB3 -0.56 0.03 0.00 -0.04 2.97 2.40 2q8tD1 CYS 17 H -0.26 0.27 0.04 -0.55 8.50 8.01 2q8tD1 CYS 17 HA -0.18 0.08 0.80 -0.75 4.58 4.52 2q8tD1 CYS 17 HB2 -0.03 0.12 0.04 -0.04 2.97 3.05 2q8tD1 CYS 17 HB3 -0.08 0.08 -0.05 -0.04 2.97 2.87 2q8tD1 PHE 18 H -0.08 0.11 0.17 -0.55 8.34 7.99 2q8tD1 PHE 18 HA -0.15 0.22 0.88 -0.75 4.62 4.82 2q8tD1 PHE 18 HB2 -0.07 -0.01 0.05 -0.04 3.15 3.08 2q8tD1 PHE 18 HB3 -0.08 0.02 0.07 -0.04 3.06 3.03 2q8tD1 PHE 18 HD2 -0.04 0.02 -0.00 -0.04 7.28 7.21 2q8tD1 PHE 18 HE2 -0.02 0.00 -0.03 -0.04 7.38 7.29 2q8tD1 PHE 18 HZ -0.02 0.02 -0.04 -0.04 7.32 7.24 2q8tD1 THR 19 H -0.11 0.08 0.17 -0.55 8.28 7.87 2q8tD1 THR 19 HA -0.27 0.19 0.55 -0.75 4.39 4.10 2q8tD1 THR 19 HB -0.05 0.05 0.04 -0.04 4.32 4.32 2q8tD1 THR 19 HG23 -0.02 0.00 -0.15 -0.04 1.22 1.01 2q8tD1 TYR 20 H -0.08 0.19 0.08 -0.55 8.29 7.93 2q8tD1 TYR 20 HA -0.03 0.21 0.82 -0.75 4.56 4.81 2q8tD1 TYR 20 HB2 -0.01 0.02 -0.02 -0.04 3.06 3.01 2q8tD1 TYR 20 HB3 -0.02 -0.04 -0.00 -0.04 2.98 2.88 2q8tD1 TYR 20 HD2 -0.04 -0.00 -0.27 -0.04 7.15 6.79 2q8tD1 TYR 20 HE2 -0.06 0.07 -0.05 -0.04 6.85 6.77 2q8tD1 THR 21 H 0.11 0.70 0.36 -0.55 8.28 8.90 2q8tD1 THR 21 HA -0.17 0.01 0.53 -0.75 4.39 4.01 2q8tD1 THR 21 HB -0.14 0.04 0.18 -0.04 4.32 4.36 2q8tD1 THR 21 HG23 0.26 0.02 0.03 -0.04 1.22 1.50 2q8tD1 THR 22 H -0.20 0.10 0.23 -0.55 8.28 7.86 2q8tD1 THR 22 HA 0.06 0.16 0.74 -0.75 4.39 4.59 2q8tD1 THR 22 HB 0.03 -0.00 0.10 -0.04 4.32 4.41 2q8tD1 THR 22 HG23 0.03 0.03 0.01 -0.04 1.22 1.26 2q8tD1 TYR 23 H -0.38 -0.01 -0.03 -0.55 8.29 7.33 2q8tD1 TYR 23 HA -0.09 0.20 0.75 -0.75 4.56 4.66 2q8tD1 TYR 23 HB2 -0.08 0.06 0.02 -0.04 3.06 3.02 2q8tD1 TYR 23 HB3 -0.02 0.01 -0.05 -0.04 2.98 2.88 2q8tD1 TYR 23 HD2 -0.03 0.02 -0.38 -0.04 7.15 6.72 2q8tD1 TYR 23 HE2 0.06 0.01 -0.06 -0.04 6.85 6.83 2q8tD1 LYS 24 H -0.18 0.18 0.09 -0.55 8.42 7.96 2q8tD1 LYS 24 HA -1.74 0.11 0.77 -0.75 4.32 2.71 2q8tD1 LYS 24 HB2 -1.09 -0.00 -0.02 -0.04 1.87 0.72 2q8tD1 LYS 24 HB3 -0.52 -0.00 0.10 -0.04 1.79 1.33 2q8tD1 LYS 24 HG2 -0.72 0.13 -0.40 -0.04 1.46 0.42 2q8tD1 LYS 24 HG3 -2.18 -0.05 -0.06 -0.04 1.46 -0.87 2q8tD1 LYS 24 HD2 -0.42 -0.07 -0.03 -0.04 1.69 1.13 2q8tD1 LYS 24 HD3 -0.32 0.01 -0.04 -0.04 1.68 1.28 2q8tD1 LYS 24 HE2 -0.05 -0.02 -0.09 -0.04 2.99 2.79 2q8tD1 LYS 24 HE3 -0.05 0.05 -0.07 -0.04 2.99 2.88 2q8tD1 ILE 25 H -0.90 0.13 0.03 -0.55 8.25 6.96 2q8tD1 ILE 25 HA -0.10 0.09 0.35 -0.75 4.18 3.77 2q8tD1 ILE 25 HB 0.19 -0.02 -0.07 -0.04 1.89 1.95 2q8tD1 ILE 25 HG12 0.47 -0.03 0.02 -0.04 1.49 1.91 2q8tD1 ILE 25 HG13 0.39 0.02 -0.07 -0.04 1.21 1.51 2q8tD1 ILE 25 HG23 0.06 0.05 -0.16 -0.04 0.93 0.84 2q8tD1 ILE 25 HD13 0.45 -0.01 -0.14 -0.04 0.88 1.15 2q8tD1 PRO 26 HA -0.03 0.03 0.46 -0.51 4.44 4.39 2q8tD1 PRO 26 HB2 -0.05 -0.06 0.07 -0.04 2.28 2.20 2q8tD1 PRO 26 HB3 -0.05 0.04 0.08 -0.04 2.02 2.05 2q8tD1 PRO 26 HG2 -0.08 0.04 0.08 -0.04 2.03 2.04 2q8tD1 PRO 26 HG3 -0.09 0.08 0.11 -0.04 2.03 2.08 2q8tD1 PRO 26 HD2 -0.08 0.05 0.19 -0.04 3.68 3.79 2q8tD1 PRO 26 HD3 -0.15 0.29 0.26 -0.04 3.65 4.00 2q8tD1 ARG 27 H -0.04 0.14 0.17 -0.55 8.46 8.19 2q8tD1 ARG 27 HA -0.53 0.11 0.38 -0.75 4.34 3.56 2q8tD1 ARG 27 HB2 -0.42 0.02 0.13 -0.04 1.90 1.58 2q8tD1 ARG 27 HB3 -0.18 -0.05 0.11 -0.04 1.80 1.64 2q8tD1 ARG 27 HG2 -0.29 0.01 -0.02 -0.04 1.67 1.32 2q8tD1 ARG 27 HG3 -0.25 0.04 -0.20 -0.04 1.67 1.23 2q8tD1 ARG 27 HD2 -0.69 -0.03 0.13 -0.04 3.22 2.59 2q8tD1 ARG 27 HD3 -1.48 -0.03 0.03 -0.04 3.22 1.70 2q8tD1 GLN 28 H -0.09 0.04 -0.17 -0.55 8.47 7.70 2q8tD1 GLN 28 HA -0.08 0.19 0.49 -0.75 4.36 4.22 2q8tD1 GLN 28 HB2 -0.05 -0.07 0.06 -0.04 2.15 2.05 2q8tD1 GLN 28 HB3 -0.04 0.04 0.05 -0.04 2.02 2.02 2q8tD1 GLN 28 HG2 -0.04 -0.02 0.02 -0.04 2.40 2.32 2q8tD1 GLN 28 HG3 -0.04 0.04 0.05 -0.04 2.39 2.40 2q8tD1 GLN 28 HE21 -0.09 0.05 -0.11 -0.04 6.97 6.78 2q8tD1 GLN 28 HE22 -0.07 -0.05 -0.03 -0.04 7.69 7.50 2q8tD1 ARG 29 H -0.06 0.39 -0.56 -0.55 8.46 7.67 2q8tD1 ARG 29 HA -0.02 0.15 0.70 -0.75 4.34 4.41 2q8tD1 ARG 29 HB2 -0.02 0.15 0.05 -0.04 1.90 2.04 2q8tD1 ARG 29 HB3 -0.01 -0.14 0.15 -0.04 1.80 1.76 2q8tD1 ARG 29 HG2 -0.04 -0.10 -0.15 -0.04 1.67 1.34 2q8tD1 ARG 29 HG3 -0.04 -0.01 -0.01 -0.04 1.67 1.57 2q8tD1 ARG 29 HD2 -0.03 0.13 -0.28 -0.04 3.22 3.00 2q8tD1 ARG 29 HD3 -0.03 -0.00 -0.08 -0.04 3.22 3.06 2q8tD1 ILE 30 H -0.07 0.47 -0.23 -0.55 8.25 7.86 2q8tD1 ILE 30 HA 0.05 0.00 0.65 -0.75 4.18 4.13 2q8tD1 ILE 30 HB -0.14 0.16 0.10 -0.04 1.89 1.96 2q8tD1 ILE 30 HG12 -0.47 -0.03 -0.09 -0.04 1.49 0.86 2q8tD1 ILE 30 HG13 -0.02 -0.06 -0.20 -0.04 1.21 0.90 2q8tD1 ILE 30 HG23 0.09 -0.01 -0.19 -0.04 0.93 0.78 2q8tD1 ILE 30 HD13 -0.07 -0.01 -0.18 -0.04 0.88 0.58 2q8tD1 MET 31 H 0.09 0.55 0.32 -0.55 8.47 8.88 2q8tD1 MET 31 HA 0.04 0.19 0.93 -0.75 4.52 4.92 2q8tD1 MET 31 HB2 0.07 0.22 0.04 -0.04 2.15 2.44 2q8tD1 MET 31 HB3 0.05 -0.05 -0.02 -0.04 2.03 1.97 2q8tD1 MET 31 HG2 0.02 -0.12 -0.36 -0.04 2.63 2.14 2q8tD1 MET 31 HG3 0.02 0.01 -0.13 -0.04 2.56 2.43 2q8tD1 MET 31 HE3 0.02 -0.01 0.01 -0.04 2.10 2.07 2q8tD1 ASP 32 H 0.19 0.23 0.33 -0.55 8.40 8.61 2q8tD1 ASP 32 HA 0.17 0.18 0.74 -0.75 4.63 4.96 2q8tD1 ASP 32 HB2 0.09 0.02 -0.37 -0.04 2.71 2.41 2q8tD1 ASP 32 HB3 0.13 -0.07 -0.09 -0.04 2.70 2.63 2q8tD1 TYR 33 H -0.01 0.35 0.25 -0.55 8.29 8.33 2q8tD1 TYR 33 HA -0.02 0.23 0.67 -0.75 4.56 4.69 2q8tD1 TYR 33 HB2 -0.34 0.04 0.06 -0.04 3.06 2.78 2q8tD1 TYR 33 HB3 0.26 -0.02 -0.17 -0.04 2.98 3.01 2q8tD1 TYR 33 HD2 -0.01 -0.02 -0.21 -0.04 7.15 6.86 2q8tD1 TYR 33 HE2 0.02 0.03 -0.12 -0.04 6.85 6.73 2q8tD1 TYR 34 H -0.35 0.54 0.34 -0.55 8.29 8.27 2q8tD1 TYR 34 HA -0.28 0.09 0.33 -0.75 4.56 3.95 2q8tD1 TYR 34 HB2 -0.08 0.06 0.13 -0.04 3.06 3.13 2q8tD1 TYR 34 HB3 -0.14 0.12 0.13 -0.04 2.98 3.04 2q8tD1 TYR 34 HD2 -0.03 0.16 -0.44 -0.04 7.15 6.80 2q8tD1 TYR 34 HE2 0.00 -0.02 -0.17 -0.04 6.85 6.62 2q8tD1 GLU 35 H 0.13 0.17 0.18 -0.55 8.60 8.53 2q8tD1 GLU 35 HA -0.04 0.16 1.13 -0.75 4.29 4.78 2q8tD1 GLU 35 HB2 0.00 0.10 0.24 -0.04 2.09 2.39 2q8tD1 GLU 35 HB3 0.04 -0.05 0.13 -0.04 1.99 2.07 2q8tD1 GLU 35 HG2 0.08 -0.08 0.16 -0.04 2.34 2.46 2q8tD1 GLU 35 HG3 0.05 0.11 0.00 -0.04 2.34 2.45 2q8tD1 THR 36 H -0.01 0.37 0.22 -0.55 8.28 8.32 2q8tD1 THR 36 HA 0.16 0.05 0.52 -0.75 4.39 4.37 2q8tD1 THR 36 HB -0.00 0.19 0.18 -0.04 4.32 4.65 2q8tD1 THR 36 HG23 -0.01 -0.05 -0.17 -0.04 1.22 0.95 2q8tD1 ASN 37 H 0.04 0.20 0.21 -0.55 8.53 8.43 2q8tD1 ASN 37 HA 0.01 0.06 0.51 -0.75 4.76 4.58 2q8tD1 ASN 37 HB2 0.00 0.05 0.19 -0.04 2.88 3.08 2q8tD1 ASN 37 HB3 -0.01 -0.06 0.09 -0.04 2.79 2.76 2q8tD1 ASN 37 HD21 -0.02 0.06 0.04 -0.04 7.03 7.07 2q8tD1 ASN 37 HD22 -0.00 0.01 0.07 -0.04 7.74 7.78 2q8tD1 SER 38 H 0.00 0.14 0.21 -0.55 8.46 8.26 2q8tD1 SER 38 HA -0.01 0.12 0.38 -0.75 4.49 4.24 2q8tD1 SER 38 HB2 -0.01 0.03 0.10 -0.04 3.95 4.04 2q8tD1 SER 38 HB3 -0.00 0.01 0.14 -0.04 3.93 4.04 2q8tD1 GLN 39 H -0.01 -0.07 -0.46 -0.55 8.47 7.38 2q8tD1 GLN 39 HA -0.01 0.14 0.56 -0.75 4.36 4.30 2q8tD1 GLN 39 HB2 -0.02 -0.05 -0.02 -0.04 2.15 2.01 2q8tD1 GLN 39 HB3 -0.02 0.01 0.02 -0.04 2.02 1.99 2q8tD1 GLN 39 HG2 -0.02 0.04 -0.01 -0.04 2.40 2.36 2q8tD1 GLN 39 HG3 -0.02 -0.08 -0.05 -0.04 2.39 2.20 2q8tD1 GLN 39 HE21 -0.06 0.08 -0.00 -0.04 6.97 6.94 2q8tD1 GLN 39 HE22 -0.04 -0.08 0.00 -0.04 7.69 7.54 2q8tD1 CYS 40 H -0.02 0.43 -0.25 -0.55 8.50 8.12 2q8tD1 CYS 40 HA -0.03 -0.03 0.46 -0.75 4.58 4.23 2q8tD1 CYS 40 HB2 -0.06 0.20 0.03 -0.04 2.97 3.10 2q8tD1 CYS 40 HB3 -0.13 -0.14 0.10 -0.04 2.97 2.76 2q8tD1 SER 41 H 0.00 0.04 0.15 -0.55 8.46 8.10 2q8tD1 SER 41 HA 0.02 0.14 0.35 -0.75 4.49 4.25 2q8tD1 SER 41 HB2 0.05 -0.00 0.05 -0.04 3.95 4.01 2q8tD1 SER 41 HB3 0.07 0.00 0.10 -0.04 3.93 4.07 2q8tD1 LYS 42 H -0.06 0.04 -0.13 -0.55 8.42 7.72 2q8tD1 LYS 42 HA 0.02 0.20 0.88 -0.75 4.32 4.67 2q8tD1 LYS 42 HB2 -0.10 0.06 0.10 -0.04 1.87 1.89 2q8tD1 LYS 42 HB3 0.05 0.12 -0.06 -0.04 1.79 1.86 2q8tD1 LYS 42 HG2 0.03 -0.01 0.00 -0.04 1.46 1.44 2q8tD1 LYS 42 HG3 0.02 -0.06 -0.16 -0.04 1.46 1.23 2q8tD1 LYS 42 HD2 0.01 -0.05 0.03 -0.04 1.69 1.64 2q8tD1 LYS 42 HD3 -0.20 0.18 -0.06 -0.04 1.68 1.56 2q8tD1 LYS 42 HE2 -0.32 0.03 -0.20 -0.04 2.99 2.46 2q8tD1 LYS 42 HE3 -0.13 -0.03 -0.09 -0.04 2.99 2.69 2q8tD1 PRO 43 HA -0.01 0.15 0.55 -0.51 4.44 4.62 2q8tD1 PRO 43 HB2 -0.04 -0.06 -0.01 -0.04 2.28 2.13 2q8tD1 PRO 43 HB3 -0.03 0.05 0.09 -0.04 2.02 2.09 2q8tD1 PRO 43 HG2 -0.01 -0.03 0.05 -0.04 2.03 2.01 2q8tD1 PRO 43 HG3 -0.01 0.09 0.04 -0.04 2.03 2.12 2q8tD1 PRO 43 HD2 0.08 0.03 0.18 -0.04 3.68 3.94 2q8tD1 PRO 43 HD3 0.03 0.22 0.18 -0.04 3.65 4.04 2q8tD1 GLY 44 H -0.04 0.27 0.21 -0.55 8.43 8.33 2q8tD1 GLY 44 HA2 0.03 0.21 0.76 -0.51 4.01 4.50 2q8tD1 GLY 44 HA3 -0.00 -0.04 0.28 -0.51 4.01 3.75 2q8tD1 ILE 45 H -0.21 0.62 0.30 -0.55 8.25 8.41 2q8tD1 ILE 45 HA -0.22 0.21 0.82 -0.75 4.18 4.23 2q8tD1 ILE 45 HB -0.46 -0.05 0.02 -0.04 1.89 1.35 2q8tD1 ILE 45 HG12 -0.22 -0.08 -0.25 -0.04 1.49 0.89 2q8tD1 ILE 45 HG13 -0.32 -0.01 -0.10 -0.04 1.21 0.74 2q8tD1 ILE 45 HG23 -0.79 0.00 -0.26 -0.04 0.93 -0.16 2q8tD1 ILE 45 HD13 -0.14 0.02 -0.01 -0.04 0.88 0.72 2q8tD1 VAL 46 H -0.48 0.72 0.24 -0.55 8.24 8.17 2q8tD1 VAL 46 HA -0.24 0.28 0.98 -0.75 4.13 4.40 2q8tD1 VAL 46 HB -1.47 0.02 0.04 -0.04 2.12 0.68 2q8tD1 VAL 46 HG13 -0.09 -0.02 -0.24 -0.04 0.97 0.58 2q8tD1 VAL 46 HG23 -0.16 -0.03 -0.22 -0.04 0.95 0.50 2q8tD1 PHE 47 H 0.02 0.59 0.35 -0.55 8.34 8.75 2q8tD1 PHE 47 HA 0.09 0.26 1.14 -0.75 4.62 5.35 2q8tD1 PHE 47 HB2 0.17 -0.04 0.12 -0.04 3.15 3.36 2q8tD1 PHE 47 HB3 0.18 0.00 -0.02 -0.04 3.06 3.18 2q8tD1 PHE 47 HD2 0.16 0.08 -0.02 -0.04 7.28 7.46 2q8tD1 PHE 47 HE2 -0.40 -0.03 -0.13 -0.04 7.38 6.78 2q8tD1 PHE 47 HZ -0.21 0.07 -0.02 -0.04 7.32 7.12 2q8tD1 ILE 48 H 0.28 0.69 0.25 -0.55 8.25 8.92 2q8tD1 ILE 48 HA 0.17 0.42 1.10 -0.75 4.18 5.12 2q8tD1 ILE 48 HB 0.14 -0.08 0.07 -0.04 1.89 1.99 2q8tD1 ILE 48 HG12 0.16 -0.05 -0.41 -0.04 1.49 1.14 2q8tD1 ILE 48 HG13 0.20 0.01 -0.20 -0.04 1.21 1.18 2q8tD1 ILE 48 HG23 0.11 0.04 -0.21 -0.04 0.93 0.83 2q8tD1 ILE 48 HD13 0.21 0.02 -0.24 -0.04 0.88 0.84 2q8tD1 THR 49 H 0.14 0.50 0.23 -0.55 8.28 8.60 2q8tD1 THR 49 HA 0.09 0.23 0.43 -0.75 4.39 4.38 2q8tD1 THR 49 HB 0.04 0.08 0.21 -0.04 4.32 4.61 2q8tD1 THR 49 HG23 0.18 0.04 -0.07 -0.04 1.22 1.32 2q8tD1 LYS 50 H 0.01 0.50 0.24 -0.55 8.42 8.61 2q8tD1 LYS 50 HA -0.00 0.13 0.45 -0.75 4.32 4.15 2q8tD1 LYS 50 HB2 -0.02 -0.05 0.12 -0.04 1.87 1.87 2q8tD1 LYS 50 HB3 -0.02 0.01 0.03 -0.04 1.79 1.77 2q8tD1 LYS 50 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.40 2q8tD1 LYS 50 HG3 -0.01 0.04 -0.14 -0.04 1.46 1.31 2q8tD1 LYS 50 HD2 -0.01 0.04 0.03 -0.04 1.69 1.70 2q8tD1 LYS 50 HD3 -0.02 0.08 0.07 -0.04 1.68 1.77 2q8tD1 LYS 50 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 2q8tD1 LYS 50 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2q8tD1 ARG 51 H -0.09 0.02 -0.23 -0.55 8.46 7.60 2q8tD1 ARG 51 HA -0.12 0.17 0.61 -0.75 4.34 4.25 2q8tD1 ARG 51 HB2 -0.43 -0.09 0.02 -0.04 1.90 1.36 2q8tD1 ARG 51 HB3 -0.48 0.04 0.09 -0.04 1.80 1.41 2q8tD1 ARG 51 HG2 -0.09 0.07 0.00 -0.04 1.67 1.61 2q8tD1 ARG 51 HG3 -0.08 -0.05 -0.02 -0.04 1.67 1.47 2q8tD1 ARG 51 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.17 2q8tD1 ARG 51 HD3 -0.03 -0.03 0.00 -0.04 3.22 3.12 2q8tD1 GLY 52 H -0.06 0.47 -0.53 -0.55 8.43 7.77 2q8tD1 GLY 52 HA2 0.02 0.09 0.20 -0.51 4.01 3.82 2q8tD1 GLY 52 HA3 -0.01 0.10 0.46 -0.51 4.01 4.05 2q8tD1 HIS 53 H -0.08 -0.09 -0.20 -0.55 8.41 7.49 2q8tD1 HIS 53 HA 0.07 0.18 0.67 -0.75 4.63 4.80 2q8tD1 HIS 53 HB2 0.09 -0.10 -0.01 -0.04 3.26 3.20 2q8tD1 HIS 53 HB3 0.09 0.08 -0.04 -0.04 3.20 3.29 2q8tD1 HIS 53 HD2 0.05 0.09 -0.20 -0.04 6.97 6.86 2q8tD1 HIS 53 HE1 0.03 -0.00 -0.02 -0.04 7.75 7.71 2q8tD1 SER 54 H 0.17 0.19 0.18 -0.55 8.46 8.45 2q8tD1 SER 54 HA 0.15 0.32 0.88 -0.75 4.49 5.09 2q8tD1 SER 54 HB2 0.11 -0.03 0.11 -0.04 3.95 4.11 2q8tD1 SER 54 HB3 0.11 -0.03 -0.06 -0.04 3.93 3.91 2q8tD1 VAL 55 H 0.14 0.56 0.27 -0.55 8.24 8.66 2q8tD1 VAL 55 HA 0.12 0.11 0.91 -0.75 4.13 4.52 2q8tD1 VAL 55 HB 0.31 -0.04 0.11 -0.04 2.12 2.47 2q8tD1 VAL 55 HG13 0.23 0.02 -0.05 -0.04 0.97 1.13 2q8tD1 VAL 55 HG23 0.25 0.03 -0.26 -0.04 0.95 0.93 2q8tD1 CYS 56 H 0.06 0.16 0.17 -0.55 8.50 8.35 2q8tD1 CYS 56 HA -0.01 0.14 0.71 -0.75 4.58 4.66 2q8tD1 CYS 56 HB2 0.04 0.00 0.27 -0.04 2.97 3.24 2q8tD1 CYS 56 HB3 0.10 0.07 0.05 -0.04 2.97 3.16 2q8tD1 THR 57 H -0.07 0.50 0.42 -0.55 8.28 8.58 2q8tD1 THR 57 HA 0.03 0.09 1.02 -0.75 4.39 4.78 2q8tD1 THR 57 HB -0.32 -0.04 0.06 -0.04 4.32 3.98 2q8tD1 THR 57 HG23 0.34 0.05 -0.22 -0.04 1.22 1.34 2q8tD1 ASN 58 H -0.37 0.19 0.15 -0.55 8.53 7.95 2q8tD1 ASN 58 HA -1.20 0.25 0.55 -0.75 4.76 3.60 2q8tD1 ASN 58 HB2 -0.85 0.07 0.08 -0.04 2.88 2.14 2q8tD1 ASN 58 HB3 -0.39 -0.05 0.19 -0.04 2.79 2.50 2q8tD1 ASN 58 HD21 -0.10 0.05 -0.02 -0.04 7.03 6.92 2q8tD1 ASN 58 HD22 -0.13 0.03 -0.01 -0.04 7.74 7.59 2q8tD1 PRO 59 HA -0.31 0.07 0.36 -0.51 4.44 4.05 2q8tD1 PRO 59 HB2 -0.16 0.06 -0.08 -0.04 2.28 2.06 2q8tD1 PRO 59 HB3 -0.18 0.06 0.01 -0.04 2.02 1.87 2q8tD1 PRO 59 HG2 -0.13 0.04 -0.12 -0.04 2.03 1.78 2q8tD1 PRO 59 HG3 -0.19 0.01 -0.22 -0.04 2.03 1.59 2q8tD1 PRO 59 HD2 -0.33 0.13 0.09 -0.04 3.68 3.52 2q8tD1 PRO 59 HD3 -0.37 0.31 0.24 -0.04 3.65 3.79 2q8tD1 SER 60 H -0.26 0.04 -0.45 -0.55 8.46 7.24 2q8tD1 SER 60 HA -0.13 0.15 0.44 -0.75 4.49 4.19 2q8tD1 SER 60 HB2 -0.14 -0.03 -0.03 -0.04 3.95 3.72 2q8tD1 SER 60 HB3 -0.08 0.01 0.04 -0.04 3.93 3.86 2q8tD1 ASP 61 H -0.30 0.46 -0.35 -0.55 8.40 7.66 2q8tD1 ASP 61 HA -0.10 0.09 0.44 -0.75 4.63 4.30 2q8tD1 ASP 61 HB2 -0.56 0.12 0.13 -0.04 2.71 2.36 2q8tD1 ASP 61 HB3 -0.25 -0.15 -0.04 -0.04 2.70 2.23 2q8tD1 LYS 62 H -0.01 0.17 0.19 -0.55 8.42 8.21 2q8tD1 LYS 62 HA -0.06 0.15 0.24 -0.75 4.32 3.89 2q8tD1 LYS 62 HB2 0.01 0.08 0.14 -0.04 1.87 2.06 2q8tD1 LYS 62 HB3 0.06 -0.06 0.15 -0.04 1.79 1.90 2q8tD1 LYS 62 HG2 0.05 -0.03 -0.27 -0.04 1.46 1.17 2q8tD1 LYS 62 HG3 0.01 0.02 0.00 -0.04 1.46 1.45 2q8tD1 LYS 62 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 2q8tD1 LYS 62 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.66 2q8tD1 LYS 62 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2q8tD1 LYS 62 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 2q8tD1 TRP 63 H 0.22 0.11 -0.09 -0.55 7.97 7.66 2q8tD1 TRP 63 HA -0.17 0.08 0.36 -0.75 4.62 4.13 2q8tD1 TRP 63 HB2 -0.56 0.06 0.01 -0.04 3.23 2.70 2q8tD1 TRP 63 HB3 -0.18 0.02 0.07 -0.04 3.23 3.11 2q8tD1 TRP 63 HD1 -0.09 -0.02 -0.02 -0.04 7.22 7.04 2q8tD1 TRP 63 HE1 -0.06 0.09 -0.10 -0.04 10.20 10.09 2q8tD1 TRP 63 HE3 -1.53 0.02 -0.23 -0.04 7.59 5.81 2q8tD1 TRP 63 HZ2 0.02 0.13 -0.01 -0.04 7.44 7.54 2q8tD1 TRP 63 HZ3 -0.30 0.08 -0.06 -0.04 7.13 6.80 2q8tD1 TRP 63 HH2 0.17 0.04 -0.00 -0.04 7.19 7.36 2q8tD1 VAL 64 H -1.09 0.12 -0.36 -0.55 8.24 6.37 2q8tD1 VAL 64 HA -0.54 0.03 0.35 -0.75 4.13 3.22 2q8tD1 VAL 64 HB -0.58 0.27 0.07 -0.04 2.12 1.84 2q8tD1 VAL 64 HG13 -0.44 -0.01 -0.24 -0.04 0.97 0.24 2q8tD1 VAL 64 HG23 -1.60 -0.03 -0.04 -0.04 0.95 -0.75 2q8tD1 GLN 65 H -0.24 0.46 -0.18 -0.55 8.47 7.96 2q8tD1 GLN 65 HA -0.13 0.01 0.30 -0.75 4.36 3.78 2q8tD1 GLN 65 HB2 -0.08 0.09 0.14 -0.04 2.15 2.26 2q8tD1 GLN 65 HB3 -0.07 -0.05 0.01 -0.04 2.02 1.88 2q8tD1 GLN 65 HG2 -0.12 -0.06 0.02 -0.04 2.40 2.20 2q8tD1 GLN 65 HG3 -0.18 0.13 -0.03 -0.04 2.39 2.27 2q8tD1 GLN 65 HE21 -0.08 -0.08 -0.04 -0.04 6.97 6.73 2q8tD1 GLN 65 HE22 -0.14 0.55 0.18 -0.04 7.69 8.24 2q8tD1 ASP 66 H -0.03 0.57 -0.12 -0.55 8.40 8.28 2q8tD1 ASP 66 HA 0.05 0.02 0.36 -0.75 4.63 4.31 2q8tD1 ASP 66 HB2 0.14 0.04 0.14 -0.04 2.71 3.00 2q8tD1 ASP 66 HB3 0.18 -0.03 -0.02 -0.04 2.70 2.79 2q8tD1 TYR 67 H 0.17 0.67 -0.12 -0.55 8.29 8.46 2q8tD1 TYR 67 HA 0.01 0.02 0.45 -0.75 4.56 4.29 2q8tD1 TYR 67 HB2 0.05 0.11 0.14 -0.04 3.06 3.31 2q8tD1 TYR 67 HB3 -0.09 -0.03 -0.06 -0.04 2.98 2.76 2q8tD1 TYR 67 HD2 -0.21 -0.05 -0.09 -0.04 7.15 6.76 2q8tD1 TYR 67 HE2 0.05 0.07 -0.07 -0.04 6.85 6.85 2q8tD1 ILE 68 H 0.03 0.59 -0.11 -0.55 8.25 8.21 2q8tD1 ILE 68 HA -0.27 0.03 0.41 -0.75 4.18 3.60 2q8tD1 ILE 68 HB -0.16 0.11 0.11 -0.04 1.89 1.90 2q8tD1 ILE 68 HG12 -0.30 0.09 -0.08 -0.04 1.49 1.16 2q8tD1 ILE 68 HG13 -0.54 -0.05 -0.07 -0.04 1.21 0.51 2q8tD1 ILE 68 HG23 -0.19 -0.01 -0.19 -0.04 0.93 0.50 2q8tD1 ILE 68 HD13 -0.97 -0.03 -0.13 -0.04 0.88 -0.29 2q8tD1 LYS 69 H -0.01 0.56 -0.13 -0.55 8.42 8.29 2q8tD1 LYS 69 HA 0.01 0.00 0.38 -0.75 4.32 3.96 2q8tD1 LYS 69 HB2 0.00 0.21 0.17 -0.04 1.87 2.21 2q8tD1 LYS 69 HB3 0.03 0.09 0.07 -0.04 1.79 1.93 2q8tD1 LYS 69 HG2 0.02 -0.02 -0.05 -0.04 1.46 1.37 2q8tD1 LYS 69 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 2q8tD1 LYS 69 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 2q8tD1 LYS 69 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 2q8tD1 LYS 69 HE2 -0.01 0.09 -0.01 -0.04 2.99 3.02 2q8tD1 LYS 69 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 2q8tD1 ASP 70 H 0.05 0.37 -0.31 -0.55 8.40 7.96 2q8tD1 ASP 70 HA 0.02 0.02 0.53 -0.75 4.63 4.45 2q8tD1 ASP 70 HB2 0.03 0.02 0.12 -0.04 2.71 2.83 2q8tD1 ASP 70 HB3 0.01 0.14 0.15 -0.04 2.70 2.97 2q8tD1 MET 71 H 0.05 0.42 -0.15 -0.55 8.47 8.25 2q8tD1 MET 71 HA 0.08 0.09 0.50 -0.75 4.52 4.43 2q8tD1 MET 71 HB2 0.17 0.02 0.08 -0.04 2.15 2.37 2q8tD1 MET 71 HB3 0.26 -0.04 0.05 -0.04 2.03 2.25 2q8tD1 MET 71 HG2 0.09 0.01 -0.07 -0.04 2.63 2.61 2q8tD1 MET 71 HG3 0.06 0.13 0.04 -0.04 2.56 2.75 2q8tD1 MET 71 HE3 0.11 -0.04 -0.25 -0.04 2.10 1.87 2q8tD1 LYS 72 H 0.07 0.39 -0.24 -0.55 8.42 8.09 2q8tD1 LYS 72 HA 0.12 0.06 0.66 -0.75 4.32 4.41 2q8tD1 LYS 72 HB2 0.05 0.06 0.07 -0.04 1.87 2.02 2q8tD1 LYS 72 HB3 0.06 -0.06 0.02 -0.04 1.79 1.76 2q8tD1 LYS 72 HG2 0.16 -0.02 0.02 -0.04 1.46 1.58 2q8tD1 LYS 72 HG3 0.10 0.05 -0.07 -0.04 1.46 1.50 2q8tD1 LYS 72 HD2 0.04 -0.00 -0.03 -0.04 1.69 1.65 2q8tD1 LYS 72 HD3 0.07 -0.02 -0.00 -0.04 1.68 1.68 2q8tD1 LYS 72 HE2 0.01 -0.01 -0.11 -0.04 2.99 2.84 2q8tD1 LYS 72 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.92 2q8tD1 GLU 73 H 0.05 0.20 -0.56 -0.55 8.60 7.74 2q8tD1 GLU 73 HA 0.03 0.16 0.15 -0.75 4.29 3.88 2q8tD1 GLU 73 HB2 0.04 0.06 -0.53 -0.04 2.09 1.63 2q8tD1 GLU 73 HB3 0.03 -0.01 0.01 -0.04 1.99 1.98 2q8tD1 GLU 73 HG2 0.02 -0.06 -0.01 -0.04 2.34 2.25 2q8tD1 GLU 73 HG3 0.02 -0.05 0.04 -0.04 2.34 2.31