============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 6 1.000 -7.795 -19.903 -4.315 -99.200 -91.000 TYR 9 0.840 0.573 -11.598 -8.105 -99.200 -91.000 PHE 19 1.000 4.921 -11.772 10.932 -99.200 -91.000 TYR 22 0.840 2.243 -0.101 10.517 -99.200 -91.000 TYR 31 0.840 -0.765 -8.573 6.818 -99.200 -91.000 TRP 39 1.040 3.361 -7.914 3.223 -99.200 -91.000 TRP6 39 1.020 1.636 -6.333 2.952 -99.200 -91.000 TRP 42 1.040 2.921 -3.782 -3.396 -99.200 -91.000 TRP6 42 1.020 3.353 -2.774 -5.487 -99.200 -91.000 HIS 44 0.900 13.283 -6.813 -3.486 -99.200 -91.000 HIS 62 0.900 5.027 10.149 -6.695 -99.200 -91.000 PHE 73 1.000 2.551 -7.297 -7.225 -99.200 -91.000 PHE 75 1.000 -6.858 -6.624 -1.559 -99.200 -91.000 HIS 81 0.900 -9.487 3.077 -15.666 -99.200 -91.000 TYR 85 0.840 -2.844 9.912 -20.635 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xs8A19 MET 1 HA -0.03 -0.01 0.11 -0.75 4.52 3.84 1xs8A19 MET 1 HB2 -0.02 -0.01 -0.01 -0.04 2.15 2.08 1xs8A19 MET 1 HB3 -0.03 -0.01 0.12 -0.04 2.03 2.07 1xs8A19 MET 1 HG2 -0.04 0.01 0.04 -0.04 2.63 2.60 1xs8A19 MET 1 HG3 -0.02 -0.00 0.03 -0.04 2.56 2.53 1xs8A19 MET 1 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.04 1xs8A19 SER 2 H -0.01 0.29 0.03 -0.55 8.46 8.23 1xs8A19 SER 2 HA -0.00 0.09 0.71 -0.75 4.49 4.54 1xs8A19 SER 2 HB2 0.00 0.01 0.22 -0.04 3.95 4.14 1xs8A19 SER 2 HB3 0.01 -0.02 0.06 -0.04 3.93 3.93 1xs8A19 ARG 3 H -0.00 0.32 0.08 -0.55 8.46 8.31 1xs8A19 ARG 3 HA 0.00 0.17 0.80 -0.75 4.34 4.56 1xs8A19 ARG 3 HB2 -0.01 0.05 -0.01 -0.04 1.90 1.88 1xs8A19 ARG 3 HB3 -0.01 -0.04 0.27 -0.04 1.80 1.98 1xs8A19 ARG 3 HG2 0.01 -0.03 -0.17 -0.04 1.67 1.44 1xs8A19 ARG 3 HG3 0.00 0.04 -0.03 -0.04 1.67 1.63 1xs8A19 ARG 3 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.13 1xs8A19 ARG 3 HD3 0.00 0.01 -0.06 -0.04 3.22 3.14 1xs8A19 THR 4 H 0.02 0.28 0.07 -0.55 8.28 8.10 1xs8A19 THR 4 HA 0.03 0.30 0.77 -0.75 4.39 4.73 1xs8A19 THR 4 HB 0.03 -0.01 0.16 -0.04 4.32 4.46 1xs8A19 THR 4 HG23 0.04 -0.00 -0.07 -0.04 1.22 1.15 1xs8A19 ILE 5 H 0.04 0.71 0.38 -0.55 8.25 8.83 1xs8A19 ILE 5 HA 0.08 0.18 0.91 -0.75 4.18 4.60 1xs8A19 ILE 5 HB 0.07 0.11 0.06 -0.04 1.89 2.09 1xs8A19 ILE 5 HG12 0.05 0.04 -0.18 -0.04 1.49 1.36 1xs8A19 ILE 5 HG13 0.04 0.02 -0.23 -0.04 1.21 1.00 1xs8A19 ILE 5 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.77 1xs8A19 ILE 5 HD13 0.04 -0.01 -0.59 -0.04 0.88 0.28 1xs8A19 PHE 6 H 0.19 0.19 0.11 -0.55 8.34 8.27 1xs8A19 PHE 6 HA 0.02 0.18 0.81 -0.75 4.62 4.87 1xs8A19 PHE 6 HB2 0.01 -0.02 0.00 -0.04 3.15 3.10 1xs8A19 PHE 6 HB3 0.01 -0.00 0.15 -0.04 3.06 3.17 1xs8A19 PHE 6 HD2 0.00 -0.05 -0.17 -0.04 7.28 7.03 1xs8A19 PHE 6 HE2 -0.00 0.05 -0.13 -0.04 7.38 7.25 1xs8A19 PHE 6 HZ -0.01 0.04 -0.02 -0.04 7.32 7.28 1xs8A19 CYS 7 H -0.29 0.43 0.18 -0.55 8.50 8.26 1xs8A19 CYS 7 HA -0.04 0.26 0.65 -0.75 4.58 4.70 1xs8A19 CYS 7 HB2 -0.00 -0.10 0.10 -0.04 2.97 2.92 1xs8A19 CYS 7 HB3 -0.01 -0.01 -0.10 -0.04 2.97 2.81 1xs8A19 THR 8 H 0.01 0.63 0.41 -0.55 8.28 8.79 1xs8A19 THR 8 HA -0.04 0.09 0.43 -0.75 4.39 4.11 1xs8A19 THR 8 HB 0.12 0.09 0.25 -0.04 4.32 4.74 1xs8A19 THR 8 HG23 0.07 0.01 -0.00 -0.04 1.22 1.25 1xs8A19 TYR 9 H 0.11 0.11 0.11 -0.55 8.29 8.06 1xs8A19 TYR 9 HA -0.11 0.16 0.22 -0.75 4.56 4.08 1xs8A19 TYR 9 HB2 -0.10 0.15 0.20 -0.04 3.06 3.27 1xs8A19 TYR 9 HB3 -0.06 -0.18 0.11 -0.04 2.98 2.81 1xs8A19 TYR 9 HD2 -0.19 -0.02 -0.03 -0.04 7.15 6.88 1xs8A19 TYR 9 HE2 -0.30 -0.01 0.03 -0.04 6.85 6.52 1xs8A19 LEU 10 H -0.04 -0.05 -0.29 -0.55 8.37 7.45 1xs8A19 LEU 10 HA -0.15 0.21 0.71 -0.75 4.35 4.36 1xs8A19 LEU 10 HB2 -0.07 -0.05 0.00 -0.04 1.64 1.49 1xs8A19 LEU 10 HB3 -0.05 0.05 0.01 -0.04 1.64 1.61 1xs8A19 LEU 10 HG 0.12 -0.12 -0.05 -0.04 1.64 1.55 1xs8A19 LEU 10 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 1xs8A19 LEU 10 HD23 0.05 0.04 -0.08 -0.04 0.89 0.87 1xs8A19 GLN 11 H -0.28 0.23 -0.20 -0.55 8.47 7.68 1xs8A19 GLN 11 HA -0.69 0.12 0.33 -0.75 4.36 3.37 1xs8A19 GLN 11 HB2 -0.09 0.18 -0.15 -0.04 2.15 2.05 1xs8A19 GLN 11 HB3 0.03 -0.09 0.23 -0.04 2.02 2.15 1xs8A19 GLN 11 HG2 -0.11 0.19 -0.16 -0.04 2.40 2.28 1xs8A19 GLN 11 HG3 -0.02 -0.07 -0.03 -0.04 2.39 2.22 1xs8A19 GLN 11 HE21 -0.16 0.36 0.27 -0.04 6.97 7.40 1xs8A19 GLN 11 HE22 0.16 -0.13 0.04 -0.04 7.69 7.72 1xs8A19 ARG 12 H -0.33 0.04 -0.16 -0.55 8.46 7.46 1xs8A19 ARG 12 HA 0.04 0.17 0.68 -0.75 4.34 4.47 1xs8A19 ARG 12 HB2 0.01 -0.12 0.14 -0.04 1.90 1.88 1xs8A19 ARG 12 HB3 -0.02 0.16 -0.17 -0.04 1.80 1.74 1xs8A19 ARG 12 HG2 -0.07 -0.06 -0.31 -0.04 1.67 1.19 1xs8A19 ARG 12 HG3 -0.03 0.06 -0.29 -0.04 1.67 1.37 1xs8A19 ARG 12 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.14 1xs8A19 ARG 12 HD3 -0.02 0.08 -0.05 -0.04 3.22 3.19 1xs8A19 ASP 13 H 0.04 0.13 0.13 -0.55 8.40 8.15 1xs8A19 ASP 13 HA 0.06 0.22 0.52 -0.75 4.63 4.68 1xs8A19 ASP 13 HB2 0.04 -0.03 0.16 -0.04 2.71 2.83 1xs8A19 ASP 13 HB3 0.04 0.02 0.01 -0.04 2.70 2.74 1xs8A19 ALA 14 H 0.03 0.69 0.44 -0.55 8.40 9.02 1xs8A19 ALA 14 HA 0.02 0.15 0.74 -0.75 4.34 4.50 1xs8A19 ALA 14 HB3 0.02 -0.03 -0.00 -0.04 1.41 1.35 1xs8A19 GLU 15 H 0.04 0.02 0.19 -0.55 8.60 8.30 1xs8A19 GLU 15 HA 0.03 0.40 0.91 -0.75 4.29 4.87 1xs8A19 GLU 15 HB2 0.02 0.12 0.07 -0.04 2.09 2.26 1xs8A19 GLU 15 HB3 0.03 -0.00 0.04 -0.04 1.99 2.01 1xs8A19 GLU 15 HG2 0.05 -0.15 0.19 -0.04 2.34 2.39 1xs8A19 GLU 15 HG3 0.05 -0.02 -0.02 -0.04 2.34 2.31 1xs8A19 GLY 16 H 0.02 0.71 0.36 -0.55 8.43 8.97 1xs8A19 GLY 16 HA2 0.03 0.13 0.52 -0.51 4.01 4.18 1xs8A19 GLY 16 HA3 0.01 0.02 0.33 -0.51 4.01 3.87 1xs8A19 GLN 17 H 0.03 0.46 0.32 -0.55 8.47 8.75 1xs8A19 GLN 17 HA -0.02 -0.07 0.45 -0.75 4.36 3.97 1xs8A19 GLN 17 HB2 0.03 0.24 0.39 -0.04 2.15 2.77 1xs8A19 GLN 17 HB3 -0.52 -0.06 0.11 -0.04 2.02 1.51 1xs8A19 GLN 17 HG2 0.02 -0.13 0.05 -0.04 2.40 2.30 1xs8A19 GLN 17 HG3 -0.01 0.06 -0.08 -0.04 2.39 2.32 1xs8A19 GLN 17 HE21 -0.11 0.02 -0.04 -0.04 6.97 6.80 1xs8A19 GLN 17 HE22 0.01 -0.05 -0.10 -0.04 7.69 7.50 1xs8A19 ASP 18 H -0.09 0.19 0.22 -0.55 8.40 8.17 1xs8A19 ASP 18 HA -0.16 0.14 0.71 -0.75 4.63 4.56 1xs8A19 ASP 18 HB2 -0.14 0.09 0.10 -0.04 2.71 2.73 1xs8A19 ASP 18 HB3 -0.30 -0.03 0.26 -0.04 2.70 2.59 1xs8A19 PHE 19 H -0.26 0.45 -0.16 -0.55 8.34 7.82 1xs8A19 PHE 19 HA -0.17 0.10 0.58 -0.75 4.62 4.38 1xs8A19 PHE 19 HB2 -0.60 -0.05 -0.13 -0.04 3.15 2.33 1xs8A19 PHE 19 HB3 -0.30 -0.04 -0.12 -0.04 3.06 2.56 1xs8A19 PHE 19 HD2 -0.16 -0.08 -0.14 -0.04 7.28 6.85 1xs8A19 PHE 19 HE2 -0.05 -0.03 -0.01 -0.04 7.38 7.25 1xs8A19 PHE 19 HZ -0.03 -0.02 0.00 -0.04 7.32 7.23 1xs8A19 GLN 20 H -0.00 0.26 0.04 -0.55 8.47 8.21 1xs8A19 GLN 20 HA 0.04 0.08 0.71 -0.75 4.36 4.43 1xs8A19 GLN 20 HB2 -0.00 -0.01 0.07 -0.04 2.15 2.17 1xs8A19 GLN 20 HB3 0.02 0.10 -0.04 -0.04 2.02 2.06 1xs8A19 GLN 20 HG2 -0.00 -0.04 -0.42 -0.04 2.40 1.89 1xs8A19 GLN 20 HG3 0.02 -0.02 -0.09 -0.04 2.39 2.26 1xs8A19 GLN 20 HE21 0.15 0.04 -0.12 -0.04 6.97 7.00 1xs8A19 GLN 20 HE22 0.24 -0.16 -0.28 -0.04 7.69 7.45 1xs8A19 LEU 21 H -0.03 0.08 0.01 -0.55 8.37 7.88 1xs8A19 LEU 21 HA 0.07 0.25 0.92 -0.75 4.35 4.84 1xs8A19 LEU 21 HB2 -0.22 -0.18 0.21 -0.04 1.64 1.41 1xs8A19 LEU 21 HB3 0.17 0.06 0.06 -0.04 1.64 1.89 1xs8A19 LEU 21 HG 0.09 0.08 -0.16 -0.04 1.64 1.61 1xs8A19 LEU 21 HD13 -0.02 -0.04 -0.19 -0.04 0.93 0.64 1xs8A19 LEU 21 HD23 0.10 0.01 -0.03 -0.04 0.89 0.93 1xs8A19 TYR 22 H -0.42 0.04 0.18 -0.55 8.29 7.54 1xs8A19 TYR 22 HA 0.05 0.26 0.96 -0.75 4.56 5.08 1xs8A19 TYR 22 HB2 0.05 -0.01 0.04 -0.04 3.06 3.09 1xs8A19 TYR 22 HB3 0.05 0.04 0.02 -0.04 2.98 3.04 1xs8A19 TYR 22 HD2 0.06 -0.01 -0.06 -0.04 7.15 7.10 1xs8A19 TYR 22 HE2 0.08 0.01 -0.00 -0.04 6.85 6.89 1xs8A19 PRO 23 HA 0.06 0.11 0.59 -0.51 4.44 4.69 1xs8A19 PRO 23 HB2 -0.04 -0.11 0.06 -0.04 2.28 2.15 1xs8A19 PRO 23 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 1xs8A19 PRO 23 HG2 -0.05 0.06 0.03 -0.04 2.03 2.04 1xs8A19 PRO 23 HG3 -0.18 0.10 0.07 -0.04 2.03 1.98 1xs8A19 PRO 23 HD2 -0.36 -0.19 0.26 -0.04 3.68 3.35 1xs8A19 PRO 23 HD3 -1.27 0.17 0.19 -0.04 3.65 2.70 1xs8A19 GLY 24 H 0.02 -0.01 0.08 -0.55 8.43 7.97 1xs8A19 GLY 24 HA2 0.03 0.36 0.88 -0.51 4.01 4.77 1xs8A19 GLY 24 HA3 0.03 0.05 0.38 -0.51 4.01 3.95 1xs8A19 GLU 25 H 0.02 0.24 0.17 -0.55 8.60 8.48 1xs8A19 GLU 25 HA 0.01 0.14 0.33 -0.75 4.29 4.01 1xs8A19 GLU 25 HB2 0.01 0.08 0.06 -0.04 2.09 2.20 1xs8A19 GLU 25 HB3 0.01 0.08 0.13 -0.04 1.99 2.17 1xs8A19 GLU 25 HG2 0.02 -0.13 0.17 -0.04 2.34 2.37 1xs8A19 GLU 25 HG3 0.02 0.04 -0.02 -0.04 2.34 2.33 1xs8A19 LEU 26 H 0.01 0.03 -0.12 -0.55 8.37 7.75 1xs8A19 LEU 26 HA 0.03 0.16 0.49 -0.75 4.35 4.27 1xs8A19 LEU 26 HB2 0.04 0.04 0.10 -0.04 1.64 1.78 1xs8A19 LEU 26 HB3 0.02 -0.09 0.06 -0.04 1.64 1.59 1xs8A19 LEU 26 HG 0.04 0.01 -0.15 -0.04 1.64 1.49 1xs8A19 LEU 26 HD13 0.10 0.02 0.04 -0.04 0.93 1.05 1xs8A19 LEU 26 HD23 0.06 0.01 -0.02 -0.04 0.89 0.90 1xs8A19 GLY 27 H -0.04 -0.06 -0.34 -0.55 8.43 7.45 1xs8A19 GLY 27 HA2 -0.42 0.06 0.43 -0.51 4.01 3.57 1xs8A19 GLY 27 HA3 -0.18 0.07 0.22 -0.51 4.01 3.61 1xs8A19 LYS 28 H -0.02 0.66 -0.05 -0.55 8.42 8.45 1xs8A19 LYS 28 HA 0.09 0.08 0.32 -0.75 4.32 4.06 1xs8A19 LYS 28 HB2 0.01 0.03 0.13 -0.04 1.87 1.99 1xs8A19 LYS 28 HB3 0.02 0.02 -0.04 -0.04 1.79 1.75 1xs8A19 LYS 28 HG2 0.05 0.03 -0.04 -0.04 1.46 1.45 1xs8A19 LYS 28 HG3 0.03 0.19 -0.09 -0.04 1.46 1.55 1xs8A19 LYS 28 HD2 0.01 -0.10 -0.11 -0.04 1.69 1.45 1xs8A19 LYS 28 HD3 0.01 0.03 -0.06 -0.04 1.68 1.63 1xs8A19 LYS 28 HE2 0.02 0.04 -0.07 -0.04 2.99 2.94 1xs8A19 LYS 28 HE3 0.02 -0.06 -0.14 -0.04 2.99 2.76 1xs8A19 ARG 29 H -0.01 0.54 -0.21 -0.55 8.46 8.22 1xs8A19 ARG 29 HA -0.00 0.02 0.35 -0.75 4.34 3.96 1xs8A19 ARG 29 HB2 0.00 0.02 0.14 -0.04 1.90 2.02 1xs8A19 ARG 29 HB3 0.06 0.10 0.18 -0.04 1.80 2.10 1xs8A19 ARG 29 HG2 -0.05 0.00 -0.22 -0.04 1.67 1.36 1xs8A19 ARG 29 HG3 -0.08 -0.01 0.03 -0.04 1.67 1.56 1xs8A19 ARG 29 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.13 1xs8A19 ARG 29 HD3 0.07 -0.01 0.01 -0.04 3.22 3.24 1xs8A19 ILE 30 H -0.04 0.42 -0.18 -0.55 8.25 7.90 1xs8A19 ILE 30 HA 0.32 0.01 0.40 -0.75 4.18 4.15 1xs8A19 ILE 30 HB -0.57 0.12 0.20 -0.04 1.89 1.60 1xs8A19 ILE 30 HG12 0.04 -0.05 0.03 -0.04 1.49 1.47 1xs8A19 ILE 30 HG13 0.07 0.27 0.16 -0.04 1.21 1.67 1xs8A19 ILE 30 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.82 1xs8A19 ILE 30 HD13 -0.00 -0.04 -0.03 -0.04 0.88 0.76 1xs8A19 TYR 31 H -0.29 0.71 -0.02 -0.55 8.29 8.14 1xs8A19 TYR 31 HA -0.15 0.03 0.36 -0.75 4.56 4.04 1xs8A19 TYR 31 HB2 -0.10 0.05 0.12 -0.04 3.06 3.08 1xs8A19 TYR 31 HB3 -0.12 0.12 0.25 -0.04 2.98 3.19 1xs8A19 TYR 31 HD2 -0.37 -0.03 -0.10 -0.04 7.15 6.61 1xs8A19 TYR 31 HE2 -1.32 -0.09 -0.01 -0.04 6.85 5.38 1xs8A19 ASN 32 H 0.06 0.35 -0.65 -0.55 8.53 7.74 1xs8A19 ASN 32 HA 0.06 0.06 0.70 -0.75 4.76 4.82 1xs8A19 ASN 32 HB2 0.03 0.18 0.14 -0.04 2.88 3.20 1xs8A19 ASN 32 HB3 0.04 -0.06 -0.02 -0.04 2.79 2.71 1xs8A19 ASN 32 HD21 0.04 0.67 -0.09 -0.04 7.03 7.61 1xs8A19 ASN 32 HD22 0.03 -0.12 -0.09 -0.04 7.74 7.51 1xs8A19 GLU 33 H 0.09 0.38 0.05 -0.55 8.60 8.58 1xs8A19 GLU 33 HA 0.07 0.29 0.90 -0.75 4.29 4.79 1xs8A19 GLU 33 HB2 0.08 -0.16 0.26 -0.04 2.09 2.22 1xs8A19 GLU 33 HB3 0.05 0.04 0.06 -0.04 1.99 2.10 1xs8A19 GLU 33 HG2 0.10 0.30 0.20 -0.04 2.34 2.90 1xs8A19 GLU 33 HG3 0.24 -0.02 -0.02 -0.04 2.34 2.50 1xs8A19 ILE 34 H 0.11 0.43 0.06 -0.55 8.25 8.31 1xs8A19 ILE 34 HA 0.13 -0.01 1.07 -0.75 4.18 4.62 1xs8A19 ILE 34 HB 0.16 0.21 0.07 -0.04 1.89 2.29 1xs8A19 ILE 34 HG12 0.22 0.02 -0.16 -0.04 1.49 1.53 1xs8A19 ILE 34 HG13 0.18 -0.06 -0.00 -0.04 1.21 1.28 1xs8A19 ILE 34 HG23 0.37 -0.05 -0.16 -0.04 0.93 1.05 1xs8A19 ILE 34 HD13 0.12 0.05 0.17 -0.04 0.88 1.19 1xs8A19 SER 35 H 0.12 0.05 0.15 -0.55 8.46 8.25 1xs8A19 SER 35 HA 0.09 0.45 0.75 -0.75 4.49 5.03 1xs8A19 SER 35 HB2 0.06 0.12 0.09 -0.04 3.95 4.18 1xs8A19 SER 35 HB3 0.10 -0.13 0.15 -0.04 3.93 4.01 1xs8A19 LYS 36 H 0.10 0.32 0.20 -0.55 8.42 8.49 1xs8A19 LYS 36 HA 0.22 0.09 0.38 -0.75 4.32 4.26 1xs8A19 LYS 36 HB2 0.09 0.00 0.07 -0.04 1.87 2.00 1xs8A19 LYS 36 HB3 0.11 0.04 0.07 -0.04 1.79 1.97 1xs8A19 LYS 36 HG2 0.08 0.02 0.04 -0.04 1.46 1.56 1xs8A19 LYS 36 HG3 0.07 0.03 0.09 -0.04 1.46 1.62 1xs8A19 LYS 36 HD2 0.08 -0.01 0.02 -0.04 1.69 1.73 1xs8A19 LYS 36 HD3 0.11 0.02 0.01 -0.04 1.68 1.77 1xs8A19 LYS 36 HE2 0.25 -0.00 -0.00 -0.04 2.99 3.20 1xs8A19 LYS 36 HE3 0.07 0.05 -0.06 -0.04 2.99 3.01 1xs8A19 ASP 37 H 0.12 0.02 -0.37 -0.55 8.40 7.63 1xs8A19 ASP 37 HA 0.10 0.14 0.45 -0.75 4.63 4.57 1xs8A19 ASP 37 HB2 0.12 -0.11 0.11 -0.04 2.71 2.78 1xs8A19 ASP 37 HB3 0.10 0.10 0.01 -0.04 2.70 2.88 1xs8A19 ALA 38 H 0.17 0.08 -0.06 -0.55 8.40 8.04 1xs8A19 ALA 38 HA 0.18 0.10 0.32 -0.75 4.34 4.18 1xs8A19 ALA 38 HB3 0.10 0.03 0.11 -0.04 1.41 1.61 1xs8A19 TRP 39 H 0.37 0.54 -0.19 -0.55 7.97 8.15 1xs8A19 TRP 39 HA 0.17 0.04 0.36 -0.75 4.62 4.43 1xs8A19 TRP 39 HB2 0.16 0.07 -0.06 -0.04 3.23 3.36 1xs8A19 TRP 39 HB3 0.10 -0.01 0.03 -0.04 3.23 3.32 1xs8A19 TRP 39 HD1 0.02 0.02 -0.14 -0.04 7.22 7.09 1xs8A19 TRP 39 HE1 0.05 -0.00 -0.06 -0.04 10.20 10.15 1xs8A19 TRP 39 HE3 0.10 0.01 -0.03 -0.04 7.59 7.62 1xs8A19 TRP 39 HZ2 0.11 -0.01 -0.02 -0.04 7.44 7.47 1xs8A19 TRP 39 HZ3 -0.05 0.00 -0.02 -0.04 7.13 7.02 1xs8A19 TRP 39 HH2 -0.01 -0.02 -0.02 -0.04 7.19 7.09 1xs8A19 ALA 40 H 0.25 0.47 -0.26 -0.55 8.40 8.31 1xs8A19 ALA 40 HA -0.06 0.00 0.41 -0.75 4.34 3.94 1xs8A19 ALA 40 HB3 0.06 0.03 0.13 -0.04 1.41 1.58 1xs8A19 GLN 41 H 0.11 0.51 -0.15 -0.55 8.47 8.39 1xs8A19 GLN 41 HA 0.06 0.02 0.40 -0.75 4.36 4.09 1xs8A19 GLN 41 HB2 0.22 0.08 0.15 -0.04 2.15 2.55 1xs8A19 GLN 41 HB3 0.18 -0.02 0.02 -0.04 2.02 2.16 1xs8A19 GLN 41 HG2 0.10 -0.05 0.03 -0.04 2.40 2.44 1xs8A19 GLN 41 HG3 0.13 0.40 0.07 -0.04 2.39 2.95 1xs8A19 GLN 41 HE21 0.14 0.01 -0.04 -0.04 6.97 7.04 1xs8A19 GLN 41 HE22 0.10 -0.01 -0.02 -0.04 7.69 7.71 1xs8A19 TRP 42 H 0.13 0.57 -0.20 -0.55 7.97 7.92 1xs8A19 TRP 42 HA -0.72 0.04 0.39 -0.75 4.62 3.58 1xs8A19 TRP 42 HB2 -0.35 0.05 0.08 -0.04 3.23 2.96 1xs8A19 TRP 42 HB3 -0.36 0.08 0.17 -0.04 3.23 3.08 1xs8A19 TRP 42 HD1 -0.47 0.00 -0.03 -0.04 7.22 6.68 1xs8A19 TRP 42 HE1 -0.22 -0.03 -0.02 -0.04 10.20 9.89 1xs8A19 TRP 42 HE3 -1.34 0.02 0.03 -0.04 7.59 6.26 1xs8A19 TRP 42 HZ2 -0.14 -0.02 -0.14 -0.04 7.44 7.10 1xs8A19 TRP 42 HZ3 -0.38 0.03 -0.06 -0.04 7.13 6.68 1xs8A19 TRP 42 HH2 -0.14 -0.00 -0.10 -0.04 7.19 6.90 1xs8A19 GLN 43 H -0.38 0.55 -0.04 -0.55 8.47 8.06 1xs8A19 GLN 43 HA -0.76 -0.01 0.37 -0.75 4.36 3.20 1xs8A19 GLN 43 HB2 -0.36 0.10 0.15 -0.04 2.15 2.00 1xs8A19 GLN 43 HB3 -0.34 -0.04 0.03 -0.04 2.02 1.63 1xs8A19 GLN 43 HG2 -0.68 -0.06 0.04 -0.04 2.40 1.66 1xs8A19 GLN 43 HG3 -1.09 0.21 0.11 -0.04 2.39 1.58 1xs8A19 GLN 43 HE21 -0.42 -0.02 -0.01 -0.04 6.97 6.48 1xs8A19 GLN 43 HE22 0.17 -0.02 -0.02 -0.04 7.69 7.78 1xs8A19 HIS 44 H -0.15 0.56 -0.28 -0.55 8.41 8.00 1xs8A19 HIS 44 HA -0.20 -0.00 0.44 -0.75 4.63 4.12 1xs8A19 HIS 44 HB2 -0.12 0.08 0.13 -0.04 3.26 3.31 1xs8A19 HIS 44 HB3 -0.12 0.09 0.17 -0.04 3.20 3.29 1xs8A19 HIS 44 HD2 -0.09 -0.02 0.03 -0.04 6.97 6.84 1xs8A19 HIS 44 HE1 -0.04 -0.00 -0.03 -0.04 7.75 7.63 1xs8A19 LYS 45 H -0.21 0.70 -0.01 -0.55 8.42 8.35 1xs8A19 LYS 45 HA -0.28 -0.00 0.41 -0.75 4.32 3.70 1xs8A19 LYS 45 HB2 -0.10 0.00 0.14 -0.04 1.87 1.86 1xs8A19 LYS 45 HB3 -0.31 0.10 0.24 -0.04 1.79 1.78 1xs8A19 LYS 45 HG2 -0.02 0.00 -0.03 -0.04 1.46 1.38 1xs8A19 LYS 45 HG3 -0.23 -0.03 -0.31 -0.04 1.46 0.85 1xs8A19 LYS 45 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.58 1xs8A19 LYS 45 HD3 -0.13 -0.05 0.08 -0.04 1.68 1.54 1xs8A19 LYS 45 HE2 -0.01 0.01 0.02 -0.04 2.99 2.98 1xs8A19 LYS 45 HE3 0.06 0.02 -0.00 -0.04 2.99 3.02 1xs8A19 GLN 46 H -0.86 0.79 -0.08 -0.55 8.47 7.78 1xs8A19 GLN 46 HA -0.59 0.01 0.34 -0.75 4.36 3.37 1xs8A19 GLN 46 HB2 -2.25 0.09 0.08 -0.04 2.15 0.02 1xs8A19 GLN 46 HB3 -0.93 0.03 0.07 -0.04 2.02 1.15 1xs8A19 GLN 46 HG2 -0.42 -0.06 -0.07 -0.04 2.40 1.81 1xs8A19 GLN 46 HG3 -0.61 -0.01 -0.01 -0.04 2.39 1.72 1xs8A19 GLN 46 HE21 -0.20 -0.03 -0.04 -0.04 6.97 6.66 1xs8A19 GLN 46 HE22 -1.28 0.05 -0.07 -0.04 7.69 6.35 1xs8A19 THR 47 H -0.46 0.63 -0.08 -0.55 8.28 7.82 1xs8A19 THR 47 HA -0.24 -0.03 0.43 -0.75 4.39 3.80 1xs8A19 THR 47 HB -0.23 0.11 0.17 -0.04 4.32 4.33 1xs8A19 THR 47 HG23 -0.14 -0.03 -0.03 -0.04 1.22 0.98 1xs8A19 MET 48 H -0.33 0.59 -0.21 -0.55 8.47 7.97 1xs8A19 MET 48 HA -0.19 0.01 0.48 -0.75 4.52 4.06 1xs8A19 MET 48 HB2 -0.38 0.02 0.13 -0.04 2.15 1.88 1xs8A19 MET 48 HB3 -0.29 0.17 0.20 -0.04 2.03 2.07 1xs8A19 MET 48 HG2 -0.15 -0.01 -0.18 -0.04 2.63 2.24 1xs8A19 MET 48 HG3 -0.15 -0.04 0.04 -0.04 2.56 2.36 1xs8A19 MET 48 HE3 -0.07 -0.01 -0.02 -0.04 2.10 1.96 1xs8A19 LEU 49 H -0.25 0.59 -0.13 -0.55 8.37 8.03 1xs8A19 LEU 49 HA -0.12 -0.00 0.35 -0.75 4.35 3.83 1xs8A19 LEU 49 HB2 -0.20 0.22 0.17 -0.04 1.64 1.79 1xs8A19 LEU 49 HB3 -0.19 0.05 0.12 -0.04 1.64 1.58 1xs8A19 LEU 49 HG -0.07 -0.06 -0.02 -0.04 1.64 1.46 1xs8A19 LEU 49 HD13 -0.05 -0.00 0.01 -0.04 0.93 0.85 1xs8A19 LEU 49 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 1xs8A19 ILE 50 H -0.20 0.72 -0.11 -0.55 8.25 8.11 1xs8A19 ILE 50 HA -0.15 -0.04 0.40 -0.75 4.18 3.64 1xs8A19 ILE 50 HB -0.16 0.17 0.17 -0.04 1.89 2.03 1xs8A19 ILE 50 HG12 -0.16 -0.09 -0.02 -0.04 1.49 1.18 1xs8A19 ILE 50 HG13 -0.22 0.36 0.06 -0.04 1.21 1.37 1xs8A19 ILE 50 HG23 -0.14 -0.03 -0.05 -0.04 0.93 0.67 1xs8A19 ILE 50 HD13 -0.17 -0.04 -0.06 -0.04 0.88 0.57 1xs8A19 ASN 51 H -0.14 0.46 -0.23 -0.55 8.53 8.07 1xs8A19 ASN 51 HA -0.09 0.01 0.44 -0.75 4.76 4.36 1xs8A19 ASN 51 HB2 -0.11 0.12 0.18 -0.04 2.88 3.03 1xs8A19 ASN 51 HB3 -0.08 -0.04 0.05 -0.04 2.79 2.68 1xs8A19 ASN 51 HD21 -0.07 -0.01 0.02 -0.04 7.03 6.92 1xs8A19 ASN 51 HD22 -0.07 -0.05 0.01 -0.04 7.74 7.58 1xs8A19 GLU 52 H -0.10 0.52 -0.11 -0.55 8.60 8.36 1xs8A19 GLU 52 HA -0.06 0.04 0.53 -0.75 4.29 4.04 1xs8A19 GLU 52 HB2 -0.07 0.04 0.18 -0.04 2.09 2.20 1xs8A19 GLU 52 HB3 -0.05 -0.05 0.01 -0.04 1.99 1.86 1xs8A19 GLU 52 HG2 -0.06 -0.05 0.02 -0.04 2.34 2.20 1xs8A19 GLU 52 HG3 -0.09 0.33 0.02 -0.04 2.34 2.56 1xs8A19 LYS 53 H -0.08 0.63 -0.01 -0.55 8.42 8.40 1xs8A19 LYS 53 HA -0.04 0.02 0.35 -0.75 4.32 3.89 1xs8A19 LYS 53 HB2 -0.10 0.02 0.03 -0.04 1.87 1.78 1xs8A19 LYS 53 HB3 -0.06 -0.07 -0.04 -0.04 1.79 1.58 1xs8A19 LYS 53 HG2 -0.03 -0.04 0.00 -0.04 1.46 1.35 1xs8A19 LYS 53 HG3 -0.06 0.14 0.10 -0.04 1.46 1.59 1xs8A19 LYS 53 HD2 -0.05 -0.02 -0.11 -0.04 1.69 1.47 1xs8A19 LYS 53 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.53 1xs8A19 LYS 53 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.91 1xs8A19 LYS 53 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.86 1xs8A19 LYS 54 H -0.09 0.22 -0.54 -0.55 8.42 7.45 1xs8A19 LYS 54 HA -0.09 0.03 0.39 -0.75 4.32 3.89 1xs8A19 LYS 54 HB2 -0.05 0.16 0.19 -0.04 1.87 2.14 1xs8A19 LYS 54 HB3 -0.05 -0.13 0.14 -0.04 1.79 1.70 1xs8A19 LYS 54 HG2 -0.06 0.00 0.07 -0.04 1.46 1.43 1xs8A19 LYS 54 HG3 -0.05 0.21 -0.21 -0.04 1.46 1.37 1xs8A19 LYS 54 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.60 1xs8A19 LYS 54 HD3 -0.04 -0.10 0.02 -0.04 1.68 1.53 1xs8A19 LYS 54 HE2 -0.04 -0.00 0.04 -0.04 2.99 2.95 1xs8A19 LYS 54 HE3 -0.04 0.06 0.03 -0.04 2.99 3.00 1xs8A19 LEU 55 H -0.16 0.34 0.15 -0.55 8.37 8.16 1xs8A19 LEU 55 HA -0.18 0.18 0.81 -0.75 4.35 4.41 1xs8A19 LEU 55 HB2 -1.28 -0.08 0.01 -0.04 1.64 0.25 1xs8A19 LEU 55 HB3 -0.38 0.13 -0.18 -0.04 1.64 1.16 1xs8A19 LEU 55 HG -0.24 0.08 0.03 -0.04 1.64 1.46 1xs8A19 LEU 55 HD13 -0.34 -0.03 -0.29 -0.04 0.93 0.24 1xs8A19 LEU 55 HD23 -0.23 0.00 -0.12 -0.04 0.89 0.51 1xs8A19 ASN 56 H -0.14 0.17 0.16 -0.55 8.53 8.18 1xs8A19 ASN 56 HA -0.08 0.24 0.96 -0.75 4.76 5.13 1xs8A19 ASN 56 HB2 0.01 0.01 0.14 -0.04 2.88 2.99 1xs8A19 ASN 56 HB3 -0.01 -0.15 0.07 -0.04 2.79 2.67 1xs8A19 ASN 56 HD21 -0.03 -0.07 0.03 -0.04 7.03 6.92 1xs8A19 ASN 56 HD22 -0.03 0.08 -0.05 -0.04 7.74 7.69 1xs8A19 MET 57 H -0.04 0.28 0.16 -0.55 8.47 8.32 1xs8A19 MET 57 HA 0.05 0.13 0.59 -0.75 4.52 4.55 1xs8A19 MET 57 HB2 -0.02 0.02 0.06 -0.04 2.15 2.16 1xs8A19 MET 57 HB3 0.00 0.04 0.07 -0.04 2.03 2.10 1xs8A19 MET 57 HG2 -0.06 0.02 -0.07 -0.04 2.63 2.48 1xs8A19 MET 57 HG3 -0.04 0.04 -0.02 -0.04 2.56 2.49 1xs8A19 MET 57 HE3 -0.05 0.01 -0.08 -0.04 2.10 1.94 1xs8A19 MET 58 H 0.00 0.01 -0.24 -0.55 8.47 7.70 1xs8A19 MET 58 HA 0.01 0.16 0.54 -0.75 4.52 4.47 1xs8A19 MET 58 HB2 0.01 -0.02 -0.01 -0.04 2.15 2.08 1xs8A19 MET 58 HB3 0.00 0.05 0.06 -0.04 2.03 2.10 1xs8A19 MET 58 HG2 -0.01 0.06 0.01 -0.04 2.63 2.65 1xs8A19 MET 58 HG3 -0.01 -0.10 0.04 -0.04 2.56 2.44 1xs8A19 MET 58 HE3 -0.02 0.01 -0.00 -0.04 2.10 2.05 1xs8A19 ASN 59 H 0.06 0.12 -0.53 -0.55 8.53 7.63 1xs8A19 ASN 59 HA 0.02 0.17 0.64 -0.75 4.76 4.83 1xs8A19 ASN 59 HB2 0.18 0.11 0.17 -0.04 2.88 3.30 1xs8A19 ASN 59 HB3 0.03 -0.08 0.09 -0.04 2.79 2.79 1xs8A19 ASN 59 HD21 0.07 -0.01 0.06 -0.04 7.03 7.10 1xs8A19 ASN 59 HD22 0.05 0.07 0.03 -0.04 7.74 7.84 1xs8A19 ALA 60 H 0.00 0.25 0.18 -0.55 8.40 8.28 1xs8A19 ALA 60 HA 0.00 0.10 0.37 -0.75 4.34 4.07 1xs8A19 ALA 60 HB3 -0.01 0.05 0.10 -0.04 1.41 1.50 1xs8A19 GLU 61 H -0.05 0.03 -0.36 -0.55 8.60 7.67 1xs8A19 GLU 61 HA -0.13 0.13 0.46 -0.75 4.29 4.00 1xs8A19 GLU 61 HB2 -0.52 -0.02 0.07 -0.04 2.09 1.58 1xs8A19 GLU 61 HB3 -0.40 0.07 0.03 -0.04 1.99 1.65 1xs8A19 GLU 61 HG2 -0.10 0.07 0.04 -0.04 2.34 2.30 1xs8A19 GLU 61 HG3 -0.07 -0.14 0.06 -0.04 2.34 2.15 1xs8A19 HIS 62 H -0.05 0.25 -0.14 -0.55 8.41 7.93 1xs8A19 HIS 62 HA -0.00 0.10 0.36 -0.75 4.63 4.33 1xs8A19 HIS 62 HB2 -0.02 0.21 0.06 -0.04 3.26 3.47 1xs8A19 HIS 62 HB3 -0.02 -0.01 -0.03 -0.04 3.20 3.10 1xs8A19 HIS 62 HD2 -0.02 0.06 0.13 -0.04 6.97 7.09 1xs8A19 HIS 62 HE1 -0.02 0.07 -0.06 -0.04 7.75 7.70 1xs8A19 ARG 63 H 0.04 0.36 -0.18 -0.55 8.46 8.12 1xs8A19 ARG 63 HA 0.04 0.07 0.53 -0.75 4.34 4.23 1xs8A19 ARG 63 HB2 0.03 0.21 0.00 -0.04 1.90 2.09 1xs8A19 ARG 63 HB3 0.02 -0.03 0.10 -0.04 1.80 1.84 1xs8A19 ARG 63 HG2 0.02 0.01 -0.04 -0.04 1.67 1.62 1xs8A19 ARG 63 HG3 0.03 -0.03 -0.20 -0.04 1.67 1.43 1xs8A19 ARG 63 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.18 1xs8A19 ARG 63 HD3 0.03 -0.06 0.11 -0.04 3.22 3.25 1xs8A19 LYS 64 H 0.01 0.41 -0.16 -0.55 8.42 8.12 1xs8A19 LYS 64 HA 0.03 0.06 0.53 -0.75 4.32 4.18 1xs8A19 LYS 64 HB2 0.01 -0.03 0.03 -0.04 1.87 1.84 1xs8A19 LYS 64 HB3 0.01 0.02 0.09 -0.04 1.79 1.87 1xs8A19 LYS 64 HG2 -0.02 0.42 0.21 -0.04 1.46 2.03 1xs8A19 LYS 64 HG3 -0.02 0.01 0.02 -0.04 1.46 1.43 1xs8A19 LYS 64 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.55 1xs8A19 LYS 64 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1xs8A19 LYS 64 HE2 -0.05 -0.00 0.06 -0.04 2.99 2.95 1xs8A19 LYS 64 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.91 1xs8A19 LEU 65 H 0.01 0.31 -0.23 -0.55 8.37 7.91 1xs8A19 LEU 65 HA 0.03 0.03 0.43 -0.75 4.35 4.08 1xs8A19 LEU 65 HB2 -0.01 0.15 0.13 -0.04 1.64 1.87 1xs8A19 LEU 65 HB3 0.09 0.04 0.14 -0.04 1.64 1.87 1xs8A19 LEU 65 HG 0.09 -0.02 -0.19 -0.04 1.64 1.48 1xs8A19 LEU 65 HD13 0.04 -0.01 0.02 -0.04 0.93 0.94 1xs8A19 LEU 65 HD23 0.17 0.01 -0.07 -0.04 0.89 0.95 1xs8A19 LEU 66 H 0.07 0.67 -0.26 -0.55 8.37 8.31 1xs8A19 LEU 66 HA 0.12 -0.01 0.40 -0.75 4.35 4.11 1xs8A19 LEU 66 HB2 0.05 -0.01 0.12 -0.04 1.64 1.76 1xs8A19 LEU 66 HB3 0.06 0.32 0.22 -0.04 1.64 2.19 1xs8A19 LEU 66 HG 0.09 -0.01 -0.46 -0.04 1.64 1.22 1xs8A19 LEU 66 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.90 1xs8A19 LEU 66 HD23 0.05 0.00 0.00 -0.04 0.89 0.90 1xs8A19 GLU 67 H 0.06 0.41 -0.19 -0.55 8.60 8.32 1xs8A19 GLU 67 HA 0.05 -0.04 0.38 -0.75 4.29 3.92 1xs8A19 GLU 67 HB2 0.04 -0.02 0.12 -0.04 2.09 2.19 1xs8A19 GLU 67 HB3 0.04 0.16 0.19 -0.04 1.99 2.33 1xs8A19 GLU 67 HG2 0.03 -0.07 -0.01 -0.04 2.34 2.25 1xs8A19 GLU 67 HG3 0.04 -0.03 -0.00 -0.04 2.34 2.31 1xs8A19 GLN 68 H 0.04 0.60 -0.28 -0.55 8.47 8.29 1xs8A19 GLN 68 HA 0.01 -0.01 0.32 -0.75 4.36 3.92 1xs8A19 GLN 68 HB2 0.04 0.11 0.25 -0.04 2.15 2.51 1xs8A19 GLN 68 HB3 0.02 -0.03 -0.05 -0.04 2.02 1.93 1xs8A19 GLN 68 HG2 0.02 -0.06 -0.10 -0.04 2.40 2.23 1xs8A19 GLN 68 HG3 0.02 0.25 -0.02 -0.04 2.39 2.61 1xs8A19 GLN 68 HE21 0.03 0.08 -0.23 -0.04 6.97 6.82 1xs8A19 GLN 68 HE22 0.02 -0.09 0.07 -0.04 7.69 7.65 1xs8A19 GLU 69 H 0.08 0.78 0.06 -0.55 8.60 8.97 1xs8A19 GLU 69 HA -0.02 0.04 0.23 -0.75 4.29 3.79 1xs8A19 GLU 69 HB2 0.43 0.01 0.06 -0.04 2.09 2.55 1xs8A19 GLU 69 HB3 0.29 -0.02 0.02 -0.04 1.99 2.23 1xs8A19 GLU 69 HG2 0.10 -0.05 0.01 -0.04 2.34 2.36 1xs8A19 GLU 69 HG3 0.13 0.37 0.06 -0.04 2.34 2.86 1xs8A19 MET 70 H 0.10 0.66 -0.15 -0.55 8.47 8.54 1xs8A19 MET 70 HA -0.76 -0.01 0.32 -0.75 4.52 3.31 1xs8A19 MET 70 HB2 0.35 0.03 0.08 -0.04 2.15 2.57 1xs8A19 MET 70 HB3 0.04 0.06 0.12 -0.04 2.03 2.21 1xs8A19 MET 70 HG2 -0.11 -0.03 -0.23 -0.04 2.63 2.22 1xs8A19 MET 70 HG3 0.20 -0.04 -0.00 -0.04 2.56 2.68 1xs8A19 MET 70 HE3 0.04 0.01 -0.05 -0.04 2.10 2.06 1xs8A19 VAL 71 H -0.11 0.58 -0.08 -0.55 8.24 8.08 1xs8A19 VAL 71 HA -0.38 -0.06 0.41 -0.75 4.13 3.35 1xs8A19 VAL 71 HB -0.03 0.19 0.12 -0.04 2.12 2.35 1xs8A19 VAL 71 HG13 0.13 -0.02 -0.12 -0.04 0.97 0.92 1xs8A19 VAL 71 HG23 -0.04 0.02 0.08 -0.04 0.95 0.97 1xs8A19 SER 72 H -0.14 0.49 -0.25 -0.55 8.46 8.02 1xs8A19 SER 72 HA -0.05 0.19 0.37 -0.75 4.49 4.24 1xs8A19 SER 72 HB2 -0.08 0.03 0.08 -0.04 3.95 3.93 1xs8A19 SER 72 HB3 -0.05 -0.01 0.16 -0.04 3.93 3.99 1xs8A19 PHE 73 H -0.35 0.27 -0.50 -0.55 8.34 7.21 1xs8A19 PHE 73 HA -0.29 0.18 0.93 -0.75 4.62 4.68 1xs8A19 PHE 73 HB2 -1.04 0.06 0.06 -0.04 3.15 2.19 1xs8A19 PHE 73 HB3 -1.49 0.01 0.15 -0.04 3.06 1.69 1xs8A19 PHE 73 HD2 -0.41 0.01 -0.10 -0.04 7.28 6.74 1xs8A19 PHE 73 HE2 -0.10 0.00 -0.01 -0.04 7.38 7.24 1xs8A19 PHE 73 HZ -0.06 -0.03 -0.05 -0.04 7.32 7.13 1xs8A19 LEU 74 H -0.39 0.59 0.17 -0.55 8.37 8.19 1xs8A19 LEU 74 HA -0.18 0.04 0.50 -0.75 4.35 3.94 1xs8A19 LEU 74 HB2 -0.56 0.01 0.16 -0.04 1.64 1.21 1xs8A19 LEU 74 HB3 -0.18 -0.05 0.02 -0.04 1.64 1.39 1xs8A19 LEU 74 HG -0.43 0.12 0.09 -0.04 1.64 1.39 1xs8A19 LEU 74 HD13 0.09 -0.02 -0.03 -0.04 0.93 0.92 1xs8A19 LEU 74 HD23 0.17 -0.01 -0.08 -0.04 0.89 0.92 1xs8A19 PHE 75 H -0.21 0.39 0.12 -0.55 8.34 8.09 1xs8A19 PHE 75 HA -0.01 0.11 0.72 -0.75 4.62 4.69 1xs8A19 PHE 75 HB2 -0.03 0.14 -0.03 -0.04 3.15 3.18 1xs8A19 PHE 75 HB3 -0.01 -0.01 0.04 -0.04 3.06 3.03 1xs8A19 PHE 75 HD2 -0.00 0.06 -0.15 -0.04 7.28 7.14 1xs8A19 PHE 75 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.29 1xs8A19 PHE 75 HZ -0.02 -0.04 -0.07 -0.04 7.32 7.16 1xs8A19 GLU 76 H -0.03 0.04 -0.59 -0.55 8.60 7.48 1xs8A19 GLU 76 HA -0.03 0.47 0.22 -0.75 4.29 4.18 1xs8A19 GLU 76 HB2 0.04 0.12 0.05 -0.04 2.09 2.26 1xs8A19 GLU 76 HB3 0.00 -0.04 0.01 -0.04 1.99 1.93 1xs8A19 GLU 76 HG2 0.06 0.08 -0.08 -0.04 2.34 2.35 1xs8A19 GLU 76 HG3 0.10 -0.02 -0.50 -0.04 2.34 1.88 1xs8A19 GLY 77 H 0.04 0.59 0.24 -0.55 8.43 8.75 1xs8A19 GLY 77 HA2 -0.01 0.13 0.36 -0.51 4.01 3.99 1xs8A19 GLY 77 HA3 0.01 -0.02 0.34 -0.51 4.01 3.83 1xs8A19 LYS 78 H -0.01 0.43 0.21 -0.55 8.42 8.50 1xs8A19 LYS 78 HA 0.01 0.19 0.77 -0.75 4.32 4.54 1xs8A19 LYS 78 HB2 0.03 -0.15 0.07 -0.04 1.87 1.78 1xs8A19 LYS 78 HB3 0.07 0.05 -0.17 -0.04 1.79 1.69 1xs8A19 LYS 78 HG2 0.01 -0.07 -0.20 -0.04 1.46 1.17 1xs8A19 LYS 78 HG3 -0.01 0.13 -0.07 -0.04 1.46 1.46 1xs8A19 LYS 78 HD2 -0.03 0.15 -0.33 -0.04 1.69 1.44 1xs8A19 LYS 78 HD3 0.00 -0.20 -0.07 -0.04 1.68 1.37 1xs8A19 LYS 78 HE2 -0.02 0.14 0.05 -0.04 2.99 3.11 1xs8A19 LYS 78 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1xs8A19 ASP 79 H -0.01 0.10 0.11 -0.55 8.40 8.05 1xs8A19 ASP 79 HA -0.11 0.17 0.21 -0.75 4.63 4.14 1xs8A19 ASP 79 HB2 -0.01 -0.03 0.04 -0.04 2.71 2.68 1xs8A19 ASP 79 HB3 -0.02 0.02 0.04 -0.04 2.70 2.70 1xs8A19 VAL 80 H -0.02 -0.02 -0.13 -0.55 8.24 7.52 1xs8A19 VAL 80 HA 0.04 0.04 0.54 -0.75 4.13 3.99 1xs8A19 VAL 80 HB 0.01 0.02 0.03 -0.04 2.12 2.14 1xs8A19 VAL 80 HG13 0.03 0.01 -0.14 -0.04 0.97 0.83 1xs8A19 VAL 80 HG23 0.02 -0.01 0.01 -0.04 0.95 0.93 1xs8A19 HIS 81 H 0.17 0.07 0.21 -0.55 8.41 8.32 1xs8A19 HIS 81 HA 0.02 0.16 0.40 -0.75 4.63 4.45 1xs8A19 HIS 81 HB2 0.02 -0.09 0.14 -0.04 3.26 3.29 1xs8A19 HIS 81 HB3 0.03 -0.08 -0.04 -0.04 3.20 3.07 1xs8A19 HIS 81 HD2 0.02 -0.03 0.12 -0.04 6.97 7.03 1xs8A19 HIS 81 HE1 0.02 -0.00 0.00 -0.04 7.75 7.73 1xs8A19 ILE 82 H 0.07 0.27 0.14 -0.55 8.25 8.18 1xs8A19 ILE 82 HA 0.04 0.12 0.90 -0.75 4.18 4.48 1xs8A19 ILE 82 HB 0.04 0.04 0.14 -0.04 1.89 2.06 1xs8A19 ILE 82 HG12 0.02 -0.03 -0.20 -0.04 1.49 1.24 1xs8A19 ILE 82 HG13 0.01 0.11 -0.01 -0.04 1.21 1.28 1xs8A19 ILE 82 HG23 0.04 -0.00 -0.07 -0.04 0.93 0.85 1xs8A19 ILE 82 HD13 0.01 0.03 -0.18 -0.04 0.88 0.70 1xs8A19 GLU 83 H 0.01 0.23 0.12 -0.55 8.60 8.40 1xs8A19 GLU 83 HA -0.09 0.01 0.32 -0.75 4.29 3.77 1xs8A19 GLU 83 HB2 0.02 0.28 -0.09 -0.04 2.09 2.26 1xs8A19 GLU 83 HB3 -0.02 0.01 0.22 -0.04 1.99 2.16 1xs8A19 GLU 83 HG2 -0.01 -0.07 -0.10 -0.04 2.34 2.12 1xs8A19 GLU 83 HG3 0.00 0.05 -0.06 -0.04 2.34 2.29 1xs8A19 GLY 84 H 0.06 0.07 -0.54 -0.55 8.43 7.48 1xs8A19 GLY 84 HA2 0.16 0.26 0.57 -0.51 4.01 4.49 1xs8A19 GLY 84 HA3 0.11 0.01 0.19 -0.51 4.01 3.82 1xs8A19 TYR 85 H -0.07 0.04 -0.63 -0.55 8.29 7.08 1xs8A19 TYR 85 HA -0.01 0.02 0.15 -0.75 4.56 3.97 1xs8A19 TYR 85 HB2 -0.03 0.24 -0.18 -0.04 3.06 3.05 1xs8A19 TYR 85 HB3 -0.02 -0.03 0.17 -0.04 2.98 3.07 1xs8A19 TYR 85 HD2 -0.00 -0.01 -0.15 -0.04 7.15 6.95 1xs8A19 TYR 85 HE2 0.00 0.02 -0.01 -0.04 6.85 6.81 1xs8A19 THR 86 H 0.03 -0.06 -0.49 -0.55 8.28 7.21 1xs8A19 THR 86 HA 0.01 0.26 0.87 -0.75 4.39 4.77 1xs8A19 THR 86 HB 0.02 -0.11 0.06 -0.04 4.32 4.25 1xs8A19 THR 86 HG23 -0.13 0.06 -0.03 -0.04 1.22 1.08 1xs8A19 PRO 87 HA -0.01 0.13 0.29 -0.51 4.44 4.34 1xs8A19 PRO 87 HB2 0.00 -0.03 0.01 -0.04 2.28 2.22 1xs8A19 PRO 87 HB3 0.00 0.07 0.09 -0.04 2.02 2.15 1xs8A19 PRO 87 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 1xs8A19 PRO 87 HG3 0.02 0.13 0.05 -0.04 2.03 2.19 1xs8A19 PRO 87 HD2 0.01 -0.03 0.19 -0.04 3.68 3.81 1xs8A19 PRO 87 HD3 0.02 0.38 0.34 -0.04 3.65 4.35 1xs8A19 GLU 88 H 0.01 0.04 -0.90 -0.55 8.60 7.20 1xs8A19 GLU 88 HA 0.02 -0.04 0.19 -0.75 4.29 3.70 1xs8A19 GLU 88 HB2 0.00 0.24 -0.01 -0.04 2.09 2.28 1xs8A19 GLU 88 HB3 0.01 -0.01 0.13 -0.04 1.99 2.08 1xs8A19 GLU 88 HG2 0.01 0.10 -0.16 -0.04 2.34 2.25 1xs8A19 GLU 88 HG3 0.00 -0.00 -0.06 -0.04 2.34 2.23 1xs8A19 ASP 89 H 0.01 -0.01 -0.35 -0.55 8.40 7.50 1xs8A19 ASP 89 HA 0.01 0.16 0.22 -0.75 4.63 4.26 1xs8A19 ASP 89 HB2 0.01 0.08 -0.01 -0.04 2.71 2.74 1xs8A19 ASP 89 HB3 0.01 0.06 0.04 -0.04 2.70 2.77 1xs8A19 LYS 90 H 0.01 0.04 -0.00 -0.55 8.42 7.92 1xs8A19 LYS 90 HA 0.01 0.26 0.84 -0.75 4.32 4.67 1xs8A19 LYS 90 HB2 0.01 -0.00 0.03 -0.04 1.87 1.87 1xs8A19 LYS 90 HB3 0.02 0.00 -0.02 -0.04 1.79 1.75 1xs8A19 LYS 90 HG2 0.02 -0.02 0.00 -0.04 1.46 1.42 1xs8A19 LYS 90 HG3 0.01 0.04 0.08 -0.04 1.46 1.55 1xs8A19 LYS 90 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 1xs8A19 LYS 90 HD3 0.01 0.00 -0.03 -0.04 1.68 1.63 1xs8A19 LYS 90 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1xs8A19 LYS 90 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 1xs8A19 LYS 91 H 0.02 -0.14 -0.36 -0.55 8.42 7.39 1xs8A19 LYS 91 HA 0.04 -0.05 0.06 -0.75 4.32 3.61 1xs8A19 LYS 91 HB2 0.02 0.16 -0.29 -0.04 1.87 1.72 1xs8A19 LYS 91 HB3 0.02 0.26 0.05 -0.04 1.79 2.08 1xs8A19 LYS 91 HG2 0.03 -0.03 0.02 -0.04 1.46 1.44 1xs8A19 LYS 91 HG3 0.03 -0.05 -0.01 -0.04 1.46 1.39 1xs8A19 LYS 91 HD2 0.02 0.05 -0.04 -0.04 1.69 1.68 1xs8A19 LYS 91 HD3 0.02 0.03 -0.01 -0.04 1.68 1.68 1xs8A19 LYS 91 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 1xs8A19 LYS 91 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.92