============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 16 1.000 -10.931 10.446 -19.691 -99.200 -91.000 PHE 31 1.000 -12.989 4.249 -18.615 -99.200 -91.000 HIS 41 0.900 -12.906 -14.207 -30.460 -99.200 -91.000 HIS 42 0.900 -7.351 -10.486 -25.007 -99.200 -91.000 TRP 43 1.040 -14.308 -6.994 -26.190 -99.200 -91.000 TRP6 43 1.020 -14.910 -5.557 -27.959 -99.200 -91.000 HIS 49 0.900 5.399 -4.527 -28.605 -99.200 -91.000 PHE 81 1.000 -4.729 6.148 -13.609 -99.200 -91.000 TYR 87 0.840 -0.375 -8.742 -18.776 -99.200 -91.000 TYR 98 0.840 -3.382 -0.388 -20.312 -99.200 -91.000 TRP 99 1.040 0.167 7.914 -18.911 -99.200 -91.000 TRP6 99 1.020 1.731 6.470 -19.923 -99.200 -91.000 TYR 106 0.840 -20.818 10.452 -28.753 -99.200 -91.000 HIS 114 0.900 -3.717 -7.061 -40.534 -99.200 -91.000 HIS 116 0.900 -6.561 -4.483 -30.291 -99.200 -91.000 TYR 119 0.840 -14.552 1.133 -33.001 -99.200 -91.000 TRP 121 1.040 -15.625 4.473 -28.404 -99.200 -91.000 TRP6 121 1.020 -14.161 5.914 -27.247 -99.200 -91.000 PHE 133 1.000 -7.070 -11.241 -20.149 -99.200 -91.000 HIS 144 0.900 -15.924 7.017 -14.011 -99.200 -91.000 PHE 146 1.000 -5.801 11.332 -11.208 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xscA8 GLY 1 HA2 0.00 -0.06 0.14 -0.51 4.01 3.58 1xscA8 GLY 1 HA3 0.00 -0.05 0.10 -0.51 4.01 3.55 1xscA8 PRO 2 HA -0.00 -0.04 0.47 -0.51 4.44 4.36 1xscA8 PRO 2 HB2 -0.00 -0.00 0.12 -0.04 2.28 2.35 1xscA8 PRO 2 HB3 0.00 -0.03 0.11 -0.04 2.02 2.06 1xscA8 PRO 2 HG2 0.00 0.07 0.18 -0.04 2.03 2.24 1xscA8 PRO 2 HG3 0.00 -0.03 0.10 -0.04 2.03 2.06 1xscA8 PRO 2 HD2 0.00 0.38 0.12 -0.04 3.68 4.15 1xscA8 PRO 2 HD3 0.00 -0.01 0.13 -0.04 3.65 3.73 1xscA8 LEU 3 H -0.00 0.17 0.21 -0.55 8.37 8.21 1xscA8 LEU 3 HA -0.00 -0.13 0.39 -0.75 4.35 3.85 1xscA8 LEU 3 HB2 -0.00 0.09 -0.43 -0.04 1.64 1.26 1xscA8 LEU 3 HB3 -0.00 0.02 0.02 -0.04 1.64 1.65 1xscA8 LEU 3 HG -0.00 -0.04 0.05 -0.04 1.64 1.61 1xscA8 LEU 3 HD13 -0.00 0.00 -0.05 -0.04 0.93 0.84 1xscA8 LEU 3 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.83 1xscA8 GLY 4 H -0.00 -0.01 0.05 -0.55 8.43 7.92 1xscA8 GLY 4 HA2 -0.00 0.01 0.30 -0.51 4.01 3.81 1xscA8 GLY 4 HA3 0.00 0.26 0.55 -0.51 4.01 4.31 1xscA8 SER 5 H -0.00 0.12 -0.05 -0.55 8.46 7.98 1xscA8 SER 5 HA -0.00 0.06 0.51 -0.75 4.49 4.31 1xscA8 SER 5 HB2 0.00 0.09 -0.40 -0.04 3.95 3.60 1xscA8 SER 5 HB3 -0.00 -0.04 0.10 -0.04 3.93 3.95 1xscA8 MET 6 H -0.00 0.19 0.06 -0.55 8.47 8.17 1xscA8 MET 6 HA -0.01 0.16 0.76 -0.75 4.52 4.68 1xscA8 MET 6 HB2 -0.01 0.02 0.18 -0.04 2.15 2.30 1xscA8 MET 6 HB3 -0.01 -0.07 0.11 -0.04 2.03 2.03 1xscA8 MET 6 HG2 -0.01 0.13 0.14 -0.04 2.63 2.85 1xscA8 MET 6 HG3 -0.01 -0.02 0.10 -0.04 2.56 2.59 1xscA8 MET 6 HE3 -0.00 0.07 -0.01 -0.04 2.10 2.11 1xscA8 ALA 7 H -0.01 0.25 -0.55 -0.55 8.40 7.54 1xscA8 ALA 7 HA -0.03 0.01 0.36 -0.75 4.34 3.93 1xscA8 ALA 7 HB3 -0.04 -0.01 -0.12 -0.04 1.41 1.20 1xscA8 LEU 8 H -0.05 0.87 0.31 -0.55 8.37 8.95 1xscA8 LEU 8 HA -0.01 0.15 0.88 -0.75 4.35 4.62 1xscA8 LEU 8 HB2 -0.05 -0.07 -0.01 -0.04 1.64 1.47 1xscA8 LEU 8 HB3 0.03 0.04 -0.01 -0.04 1.64 1.66 1xscA8 LEU 8 HG 0.00 0.02 -0.26 -0.04 1.64 1.36 1xscA8 LEU 8 HD13 -0.03 -0.00 -0.58 -0.04 0.93 0.27 1xscA8 LEU 8 HD23 0.04 -0.00 -0.10 -0.04 0.89 0.79 1xscA8 ARG 9 H -0.01 0.18 0.17 -0.55 8.46 8.25 1xscA8 ARG 9 HA -0.06 0.04 0.74 -0.75 4.34 4.31 1xscA8 ARG 9 HB2 -0.01 -0.04 0.19 -0.04 1.90 2.00 1xscA8 ARG 9 HB3 -0.00 0.31 0.14 -0.04 1.80 2.21 1xscA8 ARG 9 HG2 -0.01 -0.02 -0.05 -0.04 1.67 1.55 1xscA8 ARG 9 HG3 -0.03 -0.03 0.05 -0.04 1.67 1.62 1xscA8 ARG 9 HD2 -0.01 0.00 -0.00 -0.04 3.22 3.17 1xscA8 ARG 9 HD3 0.00 -0.00 -0.09 -0.04 3.22 3.09 1xscA8 ALA 10 H -0.11 0.53 0.50 -0.55 8.40 8.77 1xscA8 ALA 10 HA -0.13 -0.04 1.04 -0.75 4.34 4.46 1xscA8 ALA 10 HB3 -0.25 -0.04 -0.04 -0.04 1.41 1.05 1xscA8 CYS 11 H -0.09 0.51 0.20 -0.55 8.50 8.56 1xscA8 CYS 11 HA -0.11 -0.15 0.81 -0.75 4.58 4.38 1xscA8 CYS 11 HB2 0.09 -0.14 -0.15 -0.04 2.97 2.73 1xscA8 CYS 11 HB3 0.33 0.03 -0.02 -0.04 2.97 3.26 1xscA8 GLY 12 H -0.34 0.54 0.23 -0.55 8.43 8.32 1xscA8 GLY 12 HA2 0.08 0.39 1.14 -0.51 4.01 5.11 1xscA8 GLY 12 HA3 -0.09 -0.03 0.29 -0.51 4.01 3.67 1xscA8 LEU 13 H 0.30 0.41 0.18 -0.55 8.37 8.71 1xscA8 LEU 13 HA 0.40 -0.04 0.99 -0.75 4.35 4.94 1xscA8 LEU 13 HB2 0.16 0.21 0.03 -0.04 1.64 1.99 1xscA8 LEU 13 HB3 0.14 -0.06 -0.05 -0.04 1.64 1.63 1xscA8 LEU 13 HG 0.17 -0.02 -0.34 -0.04 1.64 1.42 1xscA8 LEU 13 HD13 0.05 -0.02 -0.21 -0.04 0.93 0.71 1xscA8 LEU 13 HD23 0.26 -0.04 -0.17 -0.04 0.89 0.90 1xscA8 ILE 14 H 0.28 0.45 0.23 -0.55 8.25 8.66 1xscA8 ILE 14 HA -0.02 0.12 0.81 -0.75 4.18 4.33 1xscA8 ILE 14 HB -0.00 0.15 0.14 -0.04 1.89 2.13 1xscA8 ILE 14 HG12 -0.45 0.02 -0.11 -0.04 1.49 0.92 1xscA8 ILE 14 HG13 -0.01 -0.13 -0.11 -0.04 1.21 0.92 1xscA8 ILE 14 HG23 -0.31 -0.00 -0.09 -0.04 0.93 0.48 1xscA8 ILE 14 HD13 -0.21 -0.00 -0.27 -0.04 0.88 0.36 1xscA8 ILE 15 H 0.08 0.33 0.26 -0.55 8.25 8.37 1xscA8 ILE 15 HA 0.16 0.06 0.59 -0.75 4.18 4.24 1xscA8 ILE 15 HB -0.04 -0.04 0.18 -0.04 1.89 1.94 1xscA8 ILE 15 HG12 0.08 -0.08 -0.15 -0.04 1.49 1.29 1xscA8 ILE 15 HG13 0.09 0.03 -0.16 -0.04 1.21 1.13 1xscA8 ILE 15 HG23 0.29 -0.00 -0.15 -0.04 0.93 1.04 1xscA8 ILE 15 HD13 0.01 0.02 0.00 -0.04 0.88 0.87 1xscA8 PHE 16 H -0.04 0.73 0.46 -0.55 8.34 8.93 1xscA8 PHE 16 HA 0.28 0.34 0.90 -0.75 4.62 5.39 1xscA8 PHE 16 HB2 -0.06 -0.07 -0.18 -0.04 3.15 2.80 1xscA8 PHE 16 HB3 0.53 0.03 -0.33 -0.04 3.06 3.25 1xscA8 PHE 16 HD2 0.14 0.01 -0.24 -0.04 7.28 7.15 1xscA8 PHE 16 HE2 0.09 -0.02 -0.30 -0.04 7.38 7.10 1xscA8 PHE 16 HZ 0.09 -0.01 -0.12 -0.04 7.32 7.24 1xscA8 ARG 17 H 0.41 0.74 0.32 -0.55 8.46 9.37 1xscA8 ARG 17 HA 0.00 0.06 0.70 -0.75 4.34 4.35 1xscA8 ARG 17 HB2 -0.04 0.05 -0.01 -0.04 1.90 1.87 1xscA8 ARG 17 HB3 -0.28 0.03 0.08 -0.04 1.80 1.59 1xscA8 ARG 17 HG2 0.24 0.07 0.08 -0.04 1.67 2.02 1xscA8 ARG 17 HG3 0.12 -0.23 0.29 -0.04 1.67 1.80 1xscA8 ARG 17 HD2 0.12 -0.07 -0.04 -0.04 3.22 3.18 1xscA8 ARG 17 HD3 0.08 0.03 -0.05 -0.04 3.22 3.24 1xscA8 ARG 18 H 0.03 0.17 0.19 -0.55 8.46 8.30 1xscA8 ARG 18 HA 0.16 0.07 0.69 -0.75 4.34 4.50 1xscA8 ARG 18 HB2 0.41 -0.00 0.02 -0.04 1.90 2.28 1xscA8 ARG 18 HB3 0.11 -0.03 0.08 -0.04 1.80 1.92 1xscA8 ARG 18 HG2 0.10 -0.02 -0.09 -0.04 1.67 1.62 1xscA8 ARG 18 HG3 0.09 0.14 -0.03 -0.04 1.67 1.82 1xscA8 ARG 18 HD2 0.07 0.05 -0.06 -0.04 3.22 3.24 1xscA8 ARG 18 HD3 0.27 -0.05 -0.08 -0.04 3.22 3.31 1xscA8 CYS 19 H 0.03 0.20 0.15 -0.55 8.50 8.33 1xscA8 CYS 19 HA -0.06 0.09 0.68 -0.75 4.58 4.54 1xscA8 CYS 19 HB2 -0.04 0.16 0.10 -0.04 2.97 3.15 1xscA8 CYS 19 HB3 -0.03 0.02 -0.13 -0.04 2.97 2.79 1xscA8 LEU 20 H -0.05 0.07 0.11 -0.55 8.37 7.95 1xscA8 LEU 20 HA -0.01 0.11 0.47 -0.75 4.35 4.15 1xscA8 LEU 20 HB2 -0.02 0.03 0.10 -0.04 1.64 1.70 1xscA8 LEU 20 HB3 -0.03 0.02 0.11 -0.04 1.64 1.70 1xscA8 LEU 20 HG -0.05 -0.01 0.21 -0.04 1.64 1.75 1xscA8 LEU 20 HD13 -0.04 0.01 0.07 -0.04 0.93 0.93 1xscA8 LEU 20 HD23 -0.06 0.01 0.09 -0.04 0.89 0.89 1xscA8 ILE 21 H -0.03 0.05 0.12 -0.55 8.25 7.83 1xscA8 ILE 21 HA -0.01 0.26 0.91 -0.75 4.18 4.59 1xscA8 ILE 21 HB -0.02 0.15 0.05 -0.04 1.89 2.03 1xscA8 ILE 21 HG12 -0.02 0.01 0.02 -0.04 1.49 1.46 1xscA8 ILE 21 HG13 -0.03 -0.12 0.10 -0.04 1.21 1.12 1xscA8 ILE 21 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1xscA8 ILE 21 HD13 -0.03 0.02 -0.05 -0.04 0.88 0.78 1xscA8 PRO 22 HA -0.01 0.06 0.43 -0.51 4.44 4.40 1xscA8 PRO 22 HB2 -0.01 0.02 -0.09 -0.04 2.28 2.16 1xscA8 PRO 22 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 1xscA8 PRO 22 HG2 -0.01 0.06 0.05 -0.04 2.03 2.08 1xscA8 PRO 22 HG3 -0.01 0.10 0.04 -0.04 2.03 2.12 1xscA8 PRO 22 HD2 -0.01 0.10 0.17 -0.04 3.68 3.90 1xscA8 PRO 22 HD3 -0.01 0.20 0.26 -0.04 3.65 4.06 1xscA8 LYS 23 H -0.01 0.01 0.13 -0.55 8.42 7.99 1xscA8 LYS 23 HA -0.01 0.31 0.94 -0.75 4.32 4.80 1xscA8 LYS 23 HB2 -0.02 -0.04 0.14 -0.04 1.87 1.91 1xscA8 LYS 23 HB3 -0.01 0.01 0.09 -0.04 1.79 1.83 1xscA8 LYS 23 HG2 -0.02 -0.01 -0.00 -0.04 1.46 1.39 1xscA8 LYS 23 HG3 -0.02 0.07 0.03 -0.04 1.46 1.50 1xscA8 LYS 23 HD2 -0.03 -0.05 -0.13 -0.04 1.69 1.44 1xscA8 LYS 23 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.54 1xscA8 LYS 23 HE2 -0.02 0.16 -0.20 -0.04 2.99 2.88 1xscA8 LYS 23 HE3 -0.03 0.20 -0.19 -0.04 2.99 2.92 1xscA8 VAL 24 H -0.01 0.07 0.19 -0.55 8.24 7.95 1xscA8 VAL 24 HA -0.01 0.25 0.64 -0.75 4.13 4.26 1xscA8 VAL 24 HB -0.00 -0.17 0.11 -0.04 2.12 2.01 1xscA8 VAL 24 HG13 -0.00 0.03 0.11 -0.04 0.97 1.07 1xscA8 VAL 24 HG23 -0.01 0.00 0.04 -0.04 0.95 0.94 1xscA8 ASP 25 H -0.00 -0.08 -0.21 -0.55 8.40 7.56 1xscA8 ASP 25 HA 0.00 0.05 0.21 -0.75 4.63 4.14 1xscA8 ASP 25 HB2 -0.00 0.01 -0.44 -0.04 2.71 2.24 1xscA8 ASP 25 HB3 0.00 0.09 0.23 -0.04 2.70 2.98 1xscA8 ASN 26 H 0.00 -0.18 -0.40 -0.55 8.53 7.41 1xscA8 ASN 26 HA 0.01 0.24 0.77 -0.75 4.76 5.02 1xscA8 ASN 26 HB2 -0.00 0.08 -0.01 -0.04 2.88 2.91 1xscA8 ASN 26 HB3 -0.01 -0.19 0.14 -0.04 2.79 2.70 1xscA8 ASN 26 HD21 -0.00 -0.01 0.00 -0.04 7.03 6.98 1xscA8 ASN 26 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.69 1xscA8 ASN 27 H -0.01 -0.04 0.11 -0.55 8.53 8.05 1xscA8 ASN 27 HA -0.03 0.18 0.68 -0.75 4.76 4.84 1xscA8 ASN 27 HB2 -0.01 0.01 0.03 -0.04 2.88 2.88 1xscA8 ASN 27 HB3 -0.03 -0.05 0.13 -0.04 2.79 2.80 1xscA8 ASN 27 HD21 -0.01 0.01 0.04 -0.04 7.03 7.03 1xscA8 ASN 27 HD22 -0.01 0.05 0.02 -0.04 7.74 7.75 1xscA8 ALA 28 H -0.02 0.11 0.09 -0.55 8.40 8.04 1xscA8 ALA 28 HA 0.00 0.02 0.34 -0.75 4.34 3.95 1xscA8 ALA 28 HB3 0.05 0.03 -0.13 -0.04 1.41 1.32 1xscA8 ILE 29 H 0.03 0.09 0.16 -0.55 8.25 7.98 1xscA8 ILE 29 HA 0.04 0.46 1.03 -0.75 4.18 4.95 1xscA8 ILE 29 HB 0.08 -0.06 0.00 -0.04 1.89 1.87 1xscA8 ILE 29 HG12 0.11 0.05 -0.15 -0.04 1.49 1.46 1xscA8 ILE 29 HG13 0.07 -0.11 -0.46 -0.04 1.21 0.67 1xscA8 ILE 29 HG23 -0.01 0.03 -0.31 -0.04 0.93 0.60 1xscA8 ILE 29 HD13 -0.07 0.02 -0.12 -0.04 0.88 0.67 1xscA8 GLU 30 H 0.03 0.43 0.20 -0.55 8.60 8.71 1xscA8 GLU 30 HA -0.18 0.14 0.77 -0.75 4.29 4.27 1xscA8 GLU 30 HB2 0.23 0.01 -0.01 -0.04 2.09 2.28 1xscA8 GLU 30 HB3 0.26 0.04 -0.28 -0.04 1.99 1.96 1xscA8 GLU 30 HG2 0.10 0.05 -0.26 -0.04 2.34 2.20 1xscA8 GLU 30 HG3 0.00 -0.04 -0.45 -0.04 2.34 1.81 1xscA8 PHE 31 H -0.01 0.83 0.42 -0.55 8.34 9.02 1xscA8 PHE 31 HA 0.17 0.33 1.09 -0.75 4.62 5.46 1xscA8 PHE 31 HB2 -0.03 -0.06 0.05 -0.04 3.15 3.06 1xscA8 PHE 31 HB3 -0.02 0.08 0.13 -0.04 3.06 3.21 1xscA8 PHE 31 HD2 0.11 0.20 -0.20 -0.04 7.28 7.34 1xscA8 PHE 31 HE2 -0.03 -0.06 -0.20 -0.04 7.38 7.05 1xscA8 PHE 31 HZ 0.07 -0.04 -0.12 -0.04 7.32 7.19 1xscA8 LEU 32 H -0.17 0.32 0.21 -0.55 8.37 8.18 1xscA8 LEU 32 HA -1.43 0.20 0.77 -0.75 4.35 3.14 1xscA8 LEU 32 HB2 -1.86 -0.02 0.04 -0.04 1.64 -0.24 1xscA8 LEU 32 HB3 -0.44 -0.09 0.18 -0.04 1.64 1.25 1xscA8 LEU 32 HG -0.35 -0.01 -0.30 -0.04 1.64 0.94 1xscA8 LEU 32 HD13 -0.67 0.03 0.01 -0.04 0.93 0.26 1xscA8 LEU 32 HD23 -0.13 -0.00 -0.04 -0.04 0.89 0.68 1xscA8 LEU 33 H -0.35 0.59 0.42 -0.55 8.37 8.48 1xscA8 LEU 33 HA -0.03 0.14 0.77 -0.75 4.35 4.48 1xscA8 LEU 33 HB2 -0.05 0.05 -0.04 -0.04 1.64 1.55 1xscA8 LEU 33 HB3 0.40 -0.05 -0.19 -0.04 1.64 1.76 1xscA8 LEU 33 HG -0.03 0.12 -0.30 -0.04 1.64 1.39 1xscA8 LEU 33 HD13 -0.07 0.03 -0.10 -0.04 0.93 0.74 1xscA8 LEU 33 HD23 0.13 -0.03 -0.29 -0.04 0.89 0.66 1xscA8 LEU 34 H 0.00 0.21 -0.21 -0.55 8.37 7.82 1xscA8 LEU 34 HA 0.03 0.22 1.19 -0.75 4.35 5.04 1xscA8 LEU 34 HB2 -1.34 0.13 0.18 -0.04 1.64 0.57 1xscA8 LEU 34 HB3 -0.47 0.05 0.07 -0.04 1.64 1.24 1xscA8 LEU 34 HG -0.21 -0.20 -0.26 -0.04 1.64 0.94 1xscA8 LEU 34 HD13 -0.29 0.08 -0.13 -0.04 0.93 0.55 1xscA8 LEU 34 HD23 -0.09 0.03 -0.14 -0.04 0.89 0.65 1xscA8 GLN 35 H -0.61 0.30 0.06 -0.55 8.47 7.67 1xscA8 GLN 35 HA -1.05 0.01 0.34 -0.75 4.36 2.90 1xscA8 GLN 35 HB2 -3.99 -0.08 -0.07 -0.04 2.15 -2.03 1xscA8 GLN 35 HB3 -1.00 -0.07 -0.02 -0.04 2.02 0.88 1xscA8 GLN 35 HG2 -0.86 0.02 -0.15 -0.04 2.40 1.37 1xscA8 GLN 35 HG3 -1.91 0.01 -0.07 -0.04 2.39 0.39 1xscA8 GLN 35 HE21 -0.59 -0.07 -0.09 -0.04 6.97 6.19 1xscA8 GLN 35 HE22 -0.53 0.25 -0.08 -0.04 7.69 7.28 1xscA8 ALA 36 H -0.38 0.66 0.18 -0.55 8.40 8.31 1xscA8 ALA 36 HA -0.09 0.20 0.57 -0.75 4.34 4.27 1xscA8 ALA 36 HB3 -0.48 0.00 0.20 -0.04 1.41 1.10 1xscA8 SER 37 H -0.18 0.49 0.28 -0.55 8.46 8.51 1xscA8 SER 37 HA -0.18 0.04 0.51 -0.75 4.49 4.11 1xscA8 SER 37 HB2 -0.10 -0.02 0.05 -0.04 3.95 3.84 1xscA8 SER 37 HB3 -0.13 -0.14 -0.61 -0.04 3.93 3.01 1xscA8 ASP 38 H -0.13 0.11 -0.41 -0.55 8.40 7.43 1xscA8 ASP 38 HA 0.06 0.13 0.33 -0.75 4.63 4.41 1xscA8 ASP 38 HB2 0.01 -0.10 0.12 -0.04 2.71 2.70 1xscA8 ASP 38 HB3 -0.02 0.26 0.08 -0.04 2.70 2.99 1xscA8 GLY 39 H 0.03 0.20 0.13 -0.55 8.43 8.25 1xscA8 GLY 39 HA2 -0.01 0.08 0.35 -0.51 4.01 3.92 1xscA8 GLY 39 HA3 -0.01 0.07 0.71 -0.51 4.01 4.27 1xscA8 ILE 40 H 0.02 0.16 0.21 -0.55 8.25 8.09 1xscA8 ILE 40 HA -0.12 0.18 0.53 -0.75 4.18 4.02 1xscA8 ILE 40 HB 0.08 0.01 0.11 -0.04 1.89 2.05 1xscA8 ILE 40 HG12 0.12 0.04 0.09 -0.04 1.49 1.70 1xscA8 ILE 40 HG13 0.02 0.04 0.11 -0.04 1.21 1.34 1xscA8 ILE 40 HG23 0.34 -0.03 0.01 -0.04 0.93 1.20 1xscA8 ILE 40 HD13 0.10 -0.00 0.03 -0.04 0.88 0.96 1xscA8 HIS 41 H 0.00 0.11 -0.64 -0.55 8.41 7.34 1xscA8 HIS 41 HA -0.26 0.13 0.15 -0.75 4.63 3.90 1xscA8 HIS 41 HB2 -0.00 0.24 -0.03 -0.04 3.26 3.43 1xscA8 HIS 41 HB3 -0.12 -0.03 0.12 -0.04 3.20 3.12 1xscA8 HIS 41 HD2 -0.00 -0.02 -0.09 -0.04 6.97 6.81 1xscA8 HIS 41 HE1 -0.06 -0.07 -0.10 -0.04 7.75 7.48 1xscA8 HIS 42 H -0.20 -0.09 -0.24 -0.55 8.41 7.33 1xscA8 HIS 42 HA 0.23 0.18 0.42 -0.75 4.63 4.71 1xscA8 HIS 42 HB2 0.14 0.04 0.05 -0.04 3.26 3.44 1xscA8 HIS 42 HB3 0.32 -0.02 0.05 -0.04 3.20 3.52 1xscA8 HIS 42 HD2 0.19 -0.04 0.06 -0.04 6.97 7.13 1xscA8 HIS 42 HE1 -0.08 0.04 0.01 -0.04 7.75 7.68 1xscA8 TRP 43 H 0.51 0.28 0.09 -0.55 7.97 8.30 1xscA8 TRP 43 HA 0.07 0.16 0.63 -0.75 4.62 4.73 1xscA8 TRP 43 HB2 0.03 -0.06 -0.15 -0.04 3.23 3.02 1xscA8 TRP 43 HB3 -0.01 -0.05 -0.22 -0.04 3.23 2.91 1xscA8 TRP 43 HD1 0.08 0.05 0.05 -0.04 7.22 7.36 1xscA8 TRP 43 HE1 0.04 0.04 -0.03 -0.04 10.20 10.21 1xscA8 TRP 43 HE3 -0.04 -0.09 -0.50 -0.04 7.59 6.92 1xscA8 TRP 43 HZ2 -0.02 0.02 -0.10 -0.04 7.44 7.31 1xscA8 TRP 43 HZ3 -0.04 -0.12 -0.46 -0.04 7.13 6.47 1xscA8 TRP 43 HH2 -0.06 0.08 -0.23 -0.04 7.19 6.93 1xscA8 THR 44 H 0.11 0.60 0.10 -0.55 8.28 8.54 1xscA8 THR 44 HA 0.02 0.10 0.67 -0.75 4.39 4.42 1xscA8 THR 44 HB 0.08 0.08 -0.04 -0.04 4.32 4.40 1xscA8 THR 44 HG23 -0.19 -0.02 -0.03 -0.04 1.22 0.94 1xscA8 PRO 45 HA -0.08 0.06 0.37 -0.51 4.44 4.27 1xscA8 PRO 45 HB2 0.09 0.07 0.09 -0.04 2.28 2.49 1xscA8 PRO 45 HB3 -0.07 0.14 0.25 -0.04 2.02 2.30 1xscA8 PRO 45 HG2 -0.09 -0.04 -0.09 -0.04 2.03 1.77 1xscA8 PRO 45 HG3 -0.36 0.01 0.01 -0.04 2.03 1.65 1xscA8 PRO 45 HD2 -0.10 0.05 0.20 -0.04 3.68 3.79 1xscA8 PRO 45 HD3 -0.11 0.16 0.15 -0.04 3.65 3.81 1xscA8 PRO 46 HA 0.10 0.08 0.41 -0.51 4.44 4.53 1xscA8 PRO 46 HB2 0.08 -0.07 -0.16 -0.04 2.28 2.10 1xscA8 PRO 46 HB3 0.06 0.25 -0.19 -0.04 2.02 2.10 1xscA8 PRO 46 HG2 0.03 -0.03 0.10 -0.04 2.03 2.09 1xscA8 PRO 46 HG3 -0.02 0.14 -0.02 -0.04 2.03 2.09 1xscA8 PRO 46 HD2 0.06 0.20 0.31 -0.04 3.68 4.22 1xscA8 PRO 46 HD3 -0.05 0.11 0.20 -0.04 3.65 3.87 1xscA8 LYS 47 H 0.18 0.21 0.21 -0.55 8.42 8.47 1xscA8 LYS 47 HA 0.05 0.10 0.83 -0.75 4.32 4.54 1xscA8 LYS 47 HB2 0.11 0.04 0.10 -0.04 1.87 2.08 1xscA8 LYS 47 HB3 -0.01 0.00 -0.09 -0.04 1.79 1.65 1xscA8 LYS 47 HG2 -0.02 -0.08 -0.14 -0.04 1.46 1.18 1xscA8 LYS 47 HG3 0.21 0.10 -0.28 -0.04 1.46 1.45 1xscA8 LYS 47 HD2 0.07 -0.01 -0.07 -0.04 1.69 1.64 1xscA8 LYS 47 HD3 0.09 -0.05 -0.09 -0.04 1.68 1.59 1xscA8 LYS 47 HE2 0.13 -0.07 -0.07 -0.04 2.99 2.94 1xscA8 LYS 47 HE3 0.19 0.11 -0.13 -0.04 2.99 3.12 1xscA8 GLY 48 H -0.01 0.47 0.13 -0.55 8.43 8.48 1xscA8 GLY 48 HA2 0.07 0.19 0.95 -0.51 4.01 4.71 1xscA8 GLY 48 HA3 0.04 0.20 0.35 -0.51 4.01 4.09 1xscA8 HIS 49 H 0.14 0.17 0.13 -0.55 8.41 8.31 1xscA8 HIS 49 HA -0.01 0.25 1.03 -0.75 4.63 5.15 1xscA8 HIS 49 HB2 -0.00 -0.05 0.17 -0.04 3.26 3.35 1xscA8 HIS 49 HB3 -0.00 0.04 0.01 -0.04 3.20 3.19 1xscA8 HIS 49 HD2 -0.01 0.03 -0.05 -0.04 6.97 6.89 1xscA8 HIS 49 HE1 -0.00 0.01 -0.08 -0.04 7.75 7.63 1xscA8 VAL 50 H -0.00 0.30 0.05 -0.55 8.24 8.04 1xscA8 VAL 50 HA 0.04 -0.00 0.67 -0.75 4.13 4.08 1xscA8 VAL 50 HB 0.04 -0.04 -0.08 -0.04 2.12 2.00 1xscA8 VAL 50 HG13 0.00 0.03 -0.36 -0.04 0.97 0.61 1xscA8 VAL 50 HG23 0.03 -0.04 -0.40 -0.04 0.95 0.51 1xscA8 GLU 51 H 0.03 0.07 0.17 -0.55 8.60 8.33 1xscA8 GLU 51 HA 0.02 0.25 0.74 -0.75 4.29 4.55 1xscA8 GLU 51 HB2 0.02 0.08 0.07 -0.04 2.09 2.22 1xscA8 GLU 51 HB3 0.02 -0.01 0.14 -0.04 1.99 2.10 1xscA8 GLU 51 HG2 0.01 -0.37 -0.25 -0.04 2.34 1.69 1xscA8 GLU 51 HG3 0.01 0.10 0.07 -0.04 2.34 2.48 1xscA8 PRO 52 HA 0.01 0.10 0.35 -0.51 4.44 4.38 1xscA8 PRO 52 HB2 0.00 0.04 0.00 -0.04 2.28 2.29 1xscA8 PRO 52 HB3 0.00 0.06 0.12 -0.04 2.02 2.16 1xscA8 PRO 52 HG2 0.00 -0.01 0.11 -0.04 2.03 2.10 1xscA8 PRO 52 HG3 0.00 0.09 0.11 -0.04 2.03 2.19 1xscA8 PRO 52 HD2 0.01 0.07 0.27 -0.04 3.68 3.99 1xscA8 PRO 52 HD3 0.01 0.20 0.21 -0.04 3.65 4.03 1xscA8 GLY 53 H 0.01 0.04 -0.25 -0.55 8.43 7.69 1xscA8 GLY 53 HA2 0.00 0.13 0.53 -0.51 4.01 4.17 1xscA8 GLY 53 HA3 0.00 -0.03 0.26 -0.51 4.01 3.73 1xscA8 GLU 54 H 0.01 0.26 -0.44 -0.55 8.60 7.88 1xscA8 GLU 54 HA 0.00 0.06 0.61 -0.75 4.29 4.20 1xscA8 GLU 54 HB2 0.01 -0.07 0.14 -0.04 2.09 2.14 1xscA8 GLU 54 HB3 0.02 0.02 0.10 -0.04 1.99 2.09 1xscA8 GLU 54 HG2 0.01 -0.04 0.11 -0.04 2.34 2.38 1xscA8 GLU 54 HG3 0.00 0.02 0.10 -0.04 2.34 2.42 1xscA8 ASP 55 H -0.00 0.03 0.14 -0.55 8.40 8.02 1xscA8 ASP 55 HA 0.01 0.25 0.60 -0.75 4.63 4.74 1xscA8 ASP 55 HB2 -0.02 0.15 0.09 -0.04 2.71 2.88 1xscA8 ASP 55 HB3 -0.04 -0.10 0.09 -0.04 2.70 2.61 1xscA8 ASP 56 H 0.03 0.17 0.13 -0.55 8.40 8.18 1xscA8 ASP 56 HA 0.13 0.21 0.41 -0.75 4.63 4.63 1xscA8 ASP 56 HB2 0.17 -0.07 0.19 -0.04 2.71 2.95 1xscA8 ASP 56 HB3 0.56 0.05 -0.02 -0.04 2.70 3.26 1xscA8 LEU 57 H -0.21 0.15 0.06 -0.55 8.37 7.82 1xscA8 LEU 57 HA -1.49 0.17 0.33 -0.75 4.35 2.61 1xscA8 LEU 57 HB2 -1.18 0.08 0.08 -0.04 1.64 0.57 1xscA8 LEU 57 HB3 -0.46 -0.03 0.05 -0.04 1.64 1.15 1xscA8 LEU 57 HG -0.45 -0.04 -0.23 -0.04 1.64 0.88 1xscA8 LEU 57 HD13 -1.18 0.00 -0.03 -0.04 0.93 -0.32 1xscA8 LEU 57 HD23 -0.53 0.02 -0.05 -0.04 0.89 0.29 1xscA8 GLU 58 H -0.16 0.06 -0.37 -0.55 8.60 7.58 1xscA8 GLU 58 HA -0.10 0.03 0.32 -0.75 4.29 3.79 1xscA8 GLU 58 HB2 -0.05 -0.07 -0.01 -0.04 2.09 1.92 1xscA8 GLU 58 HB3 -0.03 0.09 -0.08 -0.04 1.99 1.94 1xscA8 GLU 58 HG2 -0.04 0.06 0.02 -0.04 2.34 2.34 1xscA8 GLU 58 HG3 -0.08 -0.02 0.02 -0.04 2.34 2.22 1xscA8 THR 59 H -0.01 0.39 -0.41 -0.55 8.28 7.70 1xscA8 THR 59 HA 0.02 -0.00 0.29 -0.75 4.39 3.94 1xscA8 THR 59 HB 0.06 0.23 0.00 -0.04 4.32 4.57 1xscA8 THR 59 HG23 0.03 0.01 -0.47 -0.04 1.22 0.75 1xscA8 ALA 60 H 0.02 0.24 -0.52 -0.55 8.40 7.60 1xscA8 ALA 60 HA 0.11 0.29 0.29 -0.75 4.34 4.27 1xscA8 ALA 60 HB3 0.26 -0.02 -0.16 -0.04 1.41 1.45 1xscA8 LEU 61 H -0.06 0.52 -0.11 -0.55 8.37 8.18 1xscA8 LEU 61 HA -0.01 0.05 0.44 -0.75 4.35 4.07 1xscA8 LEU 61 HB2 -0.07 0.04 0.21 -0.04 1.64 1.79 1xscA8 LEU 61 HB3 -0.05 -0.19 0.03 -0.04 1.64 1.39 1xscA8 LEU 61 HG -0.22 0.26 -0.28 -0.04 1.64 1.36 1xscA8 LEU 61 HD13 -0.14 -0.03 -0.11 -0.04 0.93 0.62 1xscA8 LEU 61 HD23 -0.10 -0.00 -0.09 -0.04 0.89 0.66 1xscA8 ARG 62 H -0.01 1.04 0.15 -0.55 8.46 9.09 1xscA8 ARG 62 HA 0.01 -0.01 0.37 -0.75 4.34 3.95 1xscA8 ARG 62 HB2 -0.00 0.01 0.06 -0.04 1.90 1.93 1xscA8 ARG 62 HB3 0.02 0.06 0.01 -0.04 1.80 1.84 1xscA8 ARG 62 HG2 0.02 0.03 -0.07 -0.04 1.67 1.60 1xscA8 ARG 62 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 1xscA8 ARG 62 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1xscA8 ARG 62 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 1xscA8 ALA 63 H 0.03 0.43 -0.39 -0.55 8.40 7.93 1xscA8 ALA 63 HA 0.06 0.01 0.29 -0.75 4.34 3.94 1xscA8 ALA 63 HB3 0.07 0.00 -0.24 -0.04 1.41 1.20 1xscA8 THR 64 H 0.04 0.29 -0.61 -0.55 8.28 7.45 1xscA8 THR 64 HA 0.04 0.01 0.40 -0.75 4.39 4.09 1xscA8 THR 64 HB 0.03 0.17 0.27 -0.04 4.32 4.75 1xscA8 THR 64 HG23 0.04 -0.09 -0.11 -0.04 1.22 1.02 1xscA8 GLN 65 H 0.02 0.39 -0.09 -0.55 8.47 8.24 1xscA8 GLN 65 HA 0.02 -0.19 0.28 -0.75 4.36 3.72 1xscA8 GLN 65 HB2 0.01 0.03 -0.20 -0.04 2.15 1.96 1xscA8 GLN 65 HB3 0.01 -0.09 -0.65 -0.04 2.02 1.25 1xscA8 GLN 65 HG2 0.01 -0.03 0.03 -0.04 2.40 2.37 1xscA8 GLN 65 HG3 0.02 0.24 -0.08 -0.04 2.39 2.53 1xscA8 GLN 65 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 1xscA8 GLN 65 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 1xscA8 GLU 66 H 0.03 0.36 -0.44 -0.55 8.60 8.00 1xscA8 GLU 66 HA 0.03 0.07 0.54 -0.75 4.29 4.18 1xscA8 GLU 66 HB2 0.04 0.04 0.13 -0.04 2.09 2.26 1xscA8 GLU 66 HB3 0.05 -0.04 -0.05 -0.04 1.99 1.91 1xscA8 GLU 66 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.31 1xscA8 GLU 66 HG3 0.03 0.00 -0.10 -0.04 2.34 2.23 1xscA8 GLU 67 H 0.06 0.61 -0.07 -0.55 8.60 8.65 1xscA8 GLU 67 HA 0.11 0.06 0.90 -0.75 4.29 4.60 1xscA8 GLU 67 HB2 0.11 0.13 0.13 -0.04 2.09 2.42 1xscA8 GLU 67 HB3 0.23 -0.03 0.16 -0.04 1.99 2.31 1xscA8 GLU 67 HG2 0.25 -0.12 0.04 -0.04 2.34 2.48 1xscA8 GLU 67 HG3 0.12 -0.01 -0.20 -0.04 2.34 2.20 1xscA8 ALA 68 H 0.02 -0.16 -0.19 -0.55 8.40 7.53 1xscA8 ALA 68 HA -0.06 0.04 0.37 -0.75 4.34 3.94 1xscA8 ALA 68 HB3 -0.04 -0.08 -0.03 -0.04 1.41 1.22 1xscA8 GLY 69 H 0.01 0.03 0.07 -0.55 8.43 7.99 1xscA8 GLY 69 HA2 0.01 0.23 0.48 -0.51 4.01 4.22 1xscA8 GLY 69 HA3 -0.00 -0.04 0.53 -0.51 4.01 3.99 1xscA8 ILE 70 H 0.01 0.18 -0.70 -0.55 8.25 7.20 1xscA8 ILE 70 HA 0.02 0.11 0.79 -0.75 4.18 4.35 1xscA8 ILE 70 HB 0.05 -0.07 -0.14 -0.04 1.89 1.70 1xscA8 ILE 70 HG12 0.06 0.07 -0.13 -0.04 1.49 1.45 1xscA8 ILE 70 HG13 0.03 0.16 -0.23 -0.04 1.21 1.12 1xscA8 ILE 70 HG23 0.05 -0.01 -0.19 -0.04 0.93 0.74 1xscA8 ILE 70 HD13 0.19 -0.03 -0.10 -0.04 0.88 0.90 1xscA8 GLU 71 H 0.01 0.18 0.12 -0.55 8.60 8.36 1xscA8 GLU 71 HA 0.00 0.31 0.82 -0.75 4.29 4.67 1xscA8 GLU 71 HB2 -0.01 -0.06 0.08 -0.04 2.09 2.07 1xscA8 GLU 71 HB3 0.00 0.14 -0.06 -0.04 1.99 2.03 1xscA8 GLU 71 HG2 0.00 0.13 0.04 -0.04 2.34 2.48 1xscA8 GLU 71 HG3 -0.00 -0.34 -0.17 -0.04 2.34 1.77 1xscA8 ALA 72 H -0.02 0.20 0.08 -0.55 8.40 8.12 1xscA8 ALA 72 HA -0.02 0.06 0.25 -0.75 4.34 3.87 1xscA8 ALA 72 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 1xscA8 GLY 73 H -0.01 0.02 -0.36 -0.55 8.43 7.53 1xscA8 GLY 73 HA2 -0.01 0.13 0.45 -0.51 4.01 4.07 1xscA8 GLY 73 HA3 -0.01 0.01 0.26 -0.51 4.01 3.77 1xscA8 GLN 74 H -0.00 0.43 -0.36 -0.55 8.47 7.99 1xscA8 GLN 74 HA -0.00 0.15 0.77 -0.75 4.36 4.52 1xscA8 GLN 74 HB2 0.00 -0.08 0.12 -0.04 2.15 2.15 1xscA8 GLN 74 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 1xscA8 GLN 74 HG2 0.01 0.07 0.09 -0.04 2.40 2.53 1xscA8 GLN 74 HG3 0.00 -0.09 0.20 -0.04 2.39 2.46 1xscA8 GLN 74 HE21 -0.00 -0.03 0.07 -0.04 6.97 6.97 1xscA8 GLN 74 HE22 -0.00 0.02 0.04 -0.04 7.69 7.70 1xscA8 LEU 75 H -0.01 0.29 -0.31 -0.55 8.37 7.80 1xscA8 LEU 75 HA -0.02 0.19 0.84 -0.75 4.35 4.60 1xscA8 LEU 75 HB2 -0.02 -0.16 -0.17 -0.04 1.64 1.25 1xscA8 LEU 75 HB3 -0.00 -0.04 -0.45 -0.04 1.64 1.11 1xscA8 LEU 75 HG 0.01 0.11 -0.46 -0.04 1.64 1.27 1xscA8 LEU 75 HD13 0.01 -0.05 -0.54 -0.04 0.93 0.31 1xscA8 LEU 75 HD23 0.06 0.02 -0.35 -0.04 0.89 0.58 1xscA8 THR 76 H -0.07 -0.20 0.10 -0.55 8.28 7.56 1xscA8 THR 76 HA -0.00 0.19 0.91 -0.75 4.39 4.73 1xscA8 THR 76 HB -0.05 -0.04 0.22 -0.04 4.32 4.40 1xscA8 THR 76 HG23 0.05 0.01 -0.07 -0.04 1.22 1.17 1xscA8 ILE 77 H 0.00 0.17 0.06 -0.55 8.25 7.94 1xscA8 ILE 77 HA 0.10 0.15 0.54 -0.75 4.18 4.21 1xscA8 ILE 77 HB -0.04 -0.02 0.04 -0.04 1.89 1.83 1xscA8 ILE 77 HG12 -0.04 0.02 0.03 -0.04 1.49 1.46 1xscA8 ILE 77 HG13 -0.14 -0.03 -0.05 -0.04 1.21 0.95 1xscA8 ILE 77 HG23 -0.09 0.02 -0.09 -0.04 0.93 0.73 1xscA8 ILE 77 HD13 -0.01 0.01 -0.19 -0.04 0.88 0.65 1xscA8 ILE 78 H 0.25 0.81 0.45 -0.55 8.25 9.21 1xscA8 ILE 78 HA 0.20 0.03 0.74 -0.75 4.18 4.40 1xscA8 ILE 78 HB 0.34 0.20 0.27 -0.04 1.89 2.65 1xscA8 ILE 78 HG12 0.29 0.00 -0.00 -0.04 1.49 1.74 1xscA8 ILE 78 HG13 0.26 -0.09 0.07 -0.04 1.21 1.41 1xscA8 ILE 78 HG23 0.34 0.01 -0.14 -0.04 0.93 1.10 1xscA8 ILE 78 HD13 0.35 0.02 -0.11 -0.04 0.88 1.11 1xscA8 GLU 79 H 0.19 0.12 0.22 -0.55 8.60 8.59 1xscA8 GLU 79 HA 0.19 0.14 0.73 -0.75 4.29 4.60 1xscA8 GLU 79 HB2 0.14 -0.01 0.09 -0.04 2.09 2.27 1xscA8 GLU 79 HB3 0.12 0.00 0.08 -0.04 1.99 2.15 1xscA8 GLU 79 HG2 0.08 0.00 -0.03 -0.04 2.34 2.35 1xscA8 GLU 79 HG3 0.10 0.06 0.01 -0.04 2.34 2.47 1xscA8 GLY 80 H 0.13 0.17 0.11 -0.55 8.43 8.29 1xscA8 GLY 80 HA2 0.08 0.02 0.34 -0.51 4.01 3.94 1xscA8 GLY 80 HA3 0.22 0.20 0.73 -0.51 4.01 4.64 1xscA8 PHE 81 H -0.04 0.13 -0.47 -0.55 8.34 7.41 1xscA8 PHE 81 HA -0.52 0.19 0.88 -0.75 4.62 4.41 1xscA8 PHE 81 HB2 -1.51 0.02 -0.09 -0.04 3.15 1.53 1xscA8 PHE 81 HB3 -0.30 -0.02 0.03 -0.04 3.06 2.74 1xscA8 PHE 81 HD2 -0.24 -0.03 -0.23 -0.04 7.28 6.75 1xscA8 PHE 81 HE2 -0.07 0.06 -0.24 -0.04 7.38 7.09 1xscA8 PHE 81 HZ -0.07 0.02 -0.12 -0.04 7.32 7.11 1xscA8 LYS 82 H -0.81 0.27 0.13 -0.55 8.42 7.46 1xscA8 LYS 82 HA -0.51 0.14 0.64 -0.75 4.32 3.83 1xscA8 LYS 82 HB2 -0.15 -0.01 -0.38 -0.04 1.87 1.29 1xscA8 LYS 82 HB3 -0.25 0.01 -0.05 -0.04 1.79 1.47 1xscA8 LYS 82 HG2 -0.24 -0.02 -0.11 -0.04 1.46 1.06 1xscA8 LYS 82 HG3 -0.70 -0.03 0.03 -0.04 1.46 0.72 1xscA8 LYS 82 HD2 0.10 -0.02 -0.02 -0.04 1.69 1.70 1xscA8 LYS 82 HD3 0.18 0.01 -0.08 -0.04 1.68 1.74 1xscA8 LYS 82 HE2 0.03 0.03 -0.06 -0.04 2.99 2.94 1xscA8 LYS 82 HE3 0.43 -0.07 -0.04 -0.04 2.99 3.26 1xscA8 ARG 83 H -0.47 0.30 0.20 -0.55 8.46 7.93 1xscA8 ARG 83 HA -0.26 0.10 0.61 -0.75 4.34 4.05 1xscA8 ARG 83 HB2 -0.46 0.05 -0.27 -0.04 1.90 1.18 1xscA8 ARG 83 HB3 -0.08 -0.01 -0.00 -0.04 1.80 1.67 1xscA8 ARG 83 HG2 -0.05 -0.02 -0.09 -0.04 1.67 1.47 1xscA8 ARG 83 HG3 -0.11 -0.03 0.08 -0.04 1.67 1.56 1xscA8 ARG 83 HD2 -0.22 0.09 0.11 -0.04 3.22 3.17 1xscA8 ARG 83 HD3 -0.18 -0.02 -0.02 -0.04 3.22 2.95 1xscA8 GLU 84 H -0.14 0.23 0.15 -0.55 8.60 8.29 1xscA8 GLU 84 HA -0.17 0.47 1.14 -0.75 4.29 4.98 1xscA8 GLU 84 HB2 -0.16 -0.03 -0.42 -0.04 2.09 1.44 1xscA8 GLU 84 HB3 -0.21 -0.05 -0.24 -0.04 1.99 1.45 1xscA8 GLU 84 HG2 -0.09 0.00 -0.11 -0.04 2.34 2.10 1xscA8 GLU 84 HG3 -0.11 0.03 -0.13 -0.04 2.34 2.10 1xscA8 LEU 85 H -0.07 0.83 0.33 -0.55 8.37 8.92 1xscA8 LEU 85 HA 0.07 0.12 0.82 -0.75 4.35 4.60 1xscA8 LEU 85 HB2 0.28 -0.00 0.14 -0.04 1.64 2.02 1xscA8 LEU 85 HB3 0.32 -0.02 0.01 -0.04 1.64 1.91 1xscA8 LEU 85 HG 0.36 0.10 0.02 -0.04 1.64 2.07 1xscA8 LEU 85 HD13 0.25 0.02 -0.28 -0.04 0.93 0.88 1xscA8 LEU 85 HD23 0.12 0.03 -0.28 -0.04 0.89 0.72 1xscA8 ASN 86 H 0.04 0.21 0.19 -0.55 8.53 8.43 1xscA8 ASN 86 HA -0.24 0.36 0.91 -0.75 4.76 5.03 1xscA8 ASN 86 HB2 -0.04 0.02 0.06 -0.04 2.88 2.88 1xscA8 ASN 86 HB3 -0.03 0.00 -0.08 -0.04 2.79 2.64 1xscA8 ASN 86 HD21 -0.06 0.02 -0.11 -0.04 7.03 6.84 1xscA8 ASN 86 HD22 -0.07 0.02 -0.12 -0.04 7.74 7.53 1xscA8 TYR 87 H -0.41 0.35 0.15 -0.55 8.29 7.82 1xscA8 TYR 87 HA 0.01 0.08 0.50 -0.75 4.56 4.40 1xscA8 TYR 87 HB2 0.04 0.07 -0.07 -0.04 3.06 3.05 1xscA8 TYR 87 HB3 0.03 0.13 -0.06 -0.04 2.98 3.04 1xscA8 TYR 87 HD2 0.03 -0.00 -0.44 -0.04 7.15 6.70 1xscA8 TYR 87 HE2 0.02 -0.04 -0.07 -0.04 6.85 6.72 1xscA8 VAL 88 H 0.13 0.21 0.07 -0.55 8.24 8.09 1xscA8 VAL 88 HA 0.04 0.03 0.06 -0.75 4.13 3.50 1xscA8 VAL 88 HB 0.04 0.01 -0.04 -0.04 2.12 2.09 1xscA8 VAL 88 HG13 0.06 0.03 0.03 -0.04 0.97 1.05 1xscA8 VAL 88 HG23 0.03 -0.03 -0.38 -0.04 0.95 0.53 1xscA8 ALA 89 H 0.09 0.45 0.20 -0.55 8.40 8.59 1xscA8 ALA 89 HA 0.18 0.13 0.42 -0.75 4.34 4.31 1xscA8 ALA 89 HB3 0.13 0.02 0.21 -0.04 1.41 1.73 1xscA8 ARG 90 H 0.07 0.12 0.14 -0.55 8.46 8.24 1xscA8 ARG 90 HA 0.05 0.14 0.46 -0.75 4.34 4.24 1xscA8 ARG 90 HB2 0.03 0.07 0.03 -0.04 1.90 1.99 1xscA8 ARG 90 HB3 0.05 0.01 0.11 -0.04 1.80 1.92 1xscA8 ARG 90 HG2 0.04 0.03 0.05 -0.04 1.67 1.75 1xscA8 ARG 90 HG3 0.04 -0.30 0.10 -0.04 1.67 1.47 1xscA8 ARG 90 HD2 0.03 0.01 -0.11 -0.04 3.22 3.11 1xscA8 ARG 90 HD3 0.03 0.06 -0.23 -0.04 3.22 3.04 1xscA8 ASN 91 H 0.04 -0.16 -0.13 -0.55 8.53 7.73 1xscA8 ASN 91 HA 0.03 0.13 0.17 -0.75 4.76 4.33 1xscA8 ASN 91 HB2 0.02 0.06 -0.48 -0.04 2.88 2.43 1xscA8 ASN 91 HB3 0.02 -0.02 0.03 -0.04 2.79 2.78 1xscA8 ASN 91 HD21 0.02 -0.04 0.10 -0.04 7.03 7.06 1xscA8 ASN 91 HD22 0.01 0.00 0.04 -0.04 7.74 7.75 1xscA8 LYS 92 H 0.04 -0.07 -0.05 -0.55 8.42 7.78 1xscA8 LYS 92 HA 0.01 0.25 0.58 -0.75 4.32 4.41 1xscA8 LYS 92 HB2 0.02 0.01 -0.37 -0.04 1.87 1.48 1xscA8 LYS 92 HB3 0.01 -0.06 -0.06 -0.04 1.79 1.64 1xscA8 LYS 92 HG2 0.01 -0.02 -0.11 -0.04 1.46 1.30 1xscA8 LYS 92 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.39 1xscA8 LYS 92 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1xscA8 LYS 92 HD3 0.01 0.30 0.23 -0.04 1.68 2.18 1xscA8 LYS 92 HE2 0.01 -0.08 -0.13 -0.04 2.99 2.75 1xscA8 LYS 92 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.86 1xscA8 PRO 93 HA -0.05 0.17 -0.09 -0.51 4.44 3.96 1xscA8 PRO 93 HB2 -0.06 0.05 -0.11 -0.04 2.28 2.11 1xscA8 PRO 93 HB3 -0.01 0.01 -0.10 -0.04 2.02 1.88 1xscA8 PRO 93 HG2 -0.03 -0.09 0.18 -0.04 2.03 2.05 1xscA8 PRO 93 HG3 -0.01 0.13 0.04 -0.04 2.03 2.15 1xscA8 PRO 93 HD2 -0.01 0.14 0.20 -0.04 3.68 3.98 1xscA8 PRO 93 HD3 0.00 0.19 0.08 -0.04 3.65 3.87 1xscA8 LYS 94 H -0.25 0.61 0.41 -0.55 8.42 8.64 1xscA8 LYS 94 HA -0.14 0.20 0.95 -0.75 4.32 4.58 1xscA8 LYS 94 HB2 -0.30 0.00 0.24 -0.04 1.87 1.77 1xscA8 LYS 94 HB3 -0.24 0.03 -0.09 -0.04 1.79 1.45 1xscA8 LYS 94 HG2 -0.07 -0.04 -0.14 -0.04 1.46 1.18 1xscA8 LYS 94 HG3 -0.05 -0.04 0.02 -0.04 1.46 1.35 1xscA8 LYS 94 HD2 -0.15 0.08 -0.20 -0.04 1.69 1.38 1xscA8 LYS 94 HD3 -0.03 -0.02 -0.10 -0.04 1.68 1.48 1xscA8 LYS 94 HE2 -0.10 -0.03 -0.06 -0.04 2.99 2.75 1xscA8 LYS 94 HE3 -0.27 0.02 -0.15 -0.04 2.99 2.55 1xscA8 THR 95 H -0.15 0.95 0.39 -0.55 8.28 8.92 1xscA8 THR 95 HA -0.20 0.14 0.65 -0.75 4.39 4.24 1xscA8 THR 95 HB -0.10 -0.03 0.24 -0.04 4.32 4.38 1xscA8 THR 95 HG23 -0.11 -0.01 -0.16 -0.04 1.22 0.90 1xscA8 VAL 96 H -0.21 0.65 0.19 -0.55 8.24 8.31 1xscA8 VAL 96 HA -0.26 0.15 0.67 -0.75 4.13 3.94 1xscA8 VAL 96 HB -0.18 -0.08 0.20 -0.04 2.12 2.02 1xscA8 VAL 96 HG13 -0.76 -0.02 -0.21 -0.04 0.97 -0.06 1xscA8 VAL 96 HG23 -0.20 0.03 -0.25 -0.04 0.95 0.48 1xscA8 ILE 97 H -0.24 0.42 0.17 -0.55 8.25 8.04 1xscA8 ILE 97 HA -0.36 0.20 0.78 -0.75 4.18 4.05 1xscA8 ILE 97 HB -0.28 -0.03 0.16 -0.04 1.89 1.70 1xscA8 ILE 97 HG12 -0.18 -0.04 -0.10 -0.04 1.49 1.12 1xscA8 ILE 97 HG13 -0.07 0.04 0.03 -0.04 1.21 1.17 1xscA8 ILE 97 HG23 -1.20 -0.02 -0.16 -0.04 0.93 -0.48 1xscA8 ILE 97 HD13 -0.18 -0.01 -0.13 -0.04 0.88 0.51 1xscA8 TYR 98 H -0.27 0.97 0.48 -0.55 8.29 8.92 1xscA8 TYR 98 HA 0.03 0.27 0.91 -0.75 4.56 5.02 1xscA8 TYR 98 HB2 -0.03 0.04 0.11 -0.04 3.06 3.13 1xscA8 TYR 98 HB3 0.02 0.03 -0.10 -0.04 2.98 2.89 1xscA8 TYR 98 HD2 0.03 -0.03 -0.28 -0.04 7.15 6.83 1xscA8 TYR 98 HE2 0.03 0.01 -0.15 -0.04 6.85 6.69 1xscA8 TRP 99 H 0.51 0.21 0.23 -0.55 7.97 8.37 1xscA8 TRP 99 HA 0.24 0.26 0.87 -0.75 4.62 5.24 1xscA8 TRP 99 HB2 0.10 -0.01 0.05 -0.04 3.23 3.33 1xscA8 TRP 99 HB3 0.11 0.01 0.02 -0.04 3.23 3.33 1xscA8 TRP 99 HD1 0.10 0.20 0.13 -0.04 7.22 7.61 1xscA8 TRP 99 HE1 0.04 -0.02 0.01 -0.04 10.20 10.18 1xscA8 TRP 99 HE3 0.05 0.26 -0.00 -0.04 7.59 7.85 1xscA8 TRP 99 HZ2 0.00 -0.01 -0.06 -0.04 7.44 7.33 1xscA8 TRP 99 HZ3 -0.03 0.09 -0.13 -0.04 7.13 7.02 1xscA8 TRP 99 HH2 -0.02 -0.07 -0.34 -0.04 7.19 6.72 1xscA8 LEU 100 H 0.32 0.22 0.18 -0.55 8.37 8.55 1xscA8 LEU 100 HA 0.25 0.48 1.02 -0.75 4.35 5.35 1xscA8 LEU 100 HB2 0.26 -0.07 0.20 -0.04 1.64 1.99 1xscA8 LEU 100 HB3 0.04 0.10 0.08 -0.04 1.64 1.82 1xscA8 LEU 100 HG -0.26 -0.02 0.09 -0.04 1.64 1.41 1xscA8 LEU 100 HD13 -0.48 0.05 0.04 -0.04 0.93 0.50 1xscA8 LEU 100 HD23 -1.20 0.01 -0.23 -0.04 0.89 -0.57 1xscA8 ALA 101 H 0.32 0.74 0.19 -0.55 8.40 9.10 1xscA8 ALA 101 HA 0.05 0.46 0.85 -0.75 4.34 4.95 1xscA8 ALA 101 HB3 0.07 -0.03 -0.27 -0.04 1.41 1.13 1xscA8 GLU 102 H -0.21 -0.03 0.20 -0.55 8.60 8.02 1xscA8 GLU 102 HA -0.59 0.33 1.05 -0.75 4.29 4.32 1xscA8 GLU 102 HB2 -1.32 0.04 -0.03 -0.04 2.09 0.74 1xscA8 GLU 102 HB3 -0.26 -0.07 0.17 -0.04 1.99 1.79 1xscA8 GLU 102 HG2 -0.20 0.04 0.06 -0.04 2.34 2.21 1xscA8 GLU 102 HG3 -0.21 0.02 0.16 -0.04 2.34 2.27 1xscA8 VAL 103 H -0.02 0.16 -0.02 -0.55 8.24 7.81 1xscA8 VAL 103 HA -0.01 0.19 0.76 -0.75 4.13 4.32 1xscA8 VAL 103 HB 0.03 0.05 0.07 -0.04 2.12 2.23 1xscA8 VAL 103 HG13 0.27 -0.02 -0.11 -0.04 0.97 1.07 1xscA8 VAL 103 HG23 -0.10 0.08 0.00 -0.04 0.95 0.89 1xscA8 LYS 104 H -0.02 0.52 0.30 -0.55 8.42 8.66 1xscA8 LYS 104 HA -0.03 0.06 0.35 -0.75 4.32 3.95 1xscA8 LYS 104 HB2 -0.02 -0.04 -0.04 -0.04 1.87 1.73 1xscA8 LYS 104 HB3 -0.02 -0.02 0.08 -0.04 1.79 1.80 1xscA8 LYS 104 HG2 -0.01 0.15 0.12 -0.04 1.46 1.68 1xscA8 LYS 104 HG3 -0.01 0.01 0.03 -0.04 1.46 1.44 1xscA8 LYS 104 HD2 -0.03 -0.03 -0.08 -0.04 1.69 1.50 1xscA8 LYS 104 HD3 -0.02 -0.04 -0.75 -0.04 1.68 0.83 1xscA8 LYS 104 HE2 -0.01 0.10 -0.14 -0.04 2.99 2.90 1xscA8 LYS 104 HE3 -0.01 0.10 -0.04 -0.04 2.99 3.00 1xscA8 ASP 105 H -0.03 0.12 -0.32 -0.55 8.40 7.62 1xscA8 ASP 105 HA -0.02 0.16 0.91 -0.75 4.63 4.93 1xscA8 ASP 105 HB2 -0.02 0.06 -0.01 -0.04 2.71 2.70 1xscA8 ASP 105 HB3 -0.04 -0.01 0.12 -0.04 2.70 2.73 1xscA8 TYR 106 H 0.05 0.22 0.13 -0.55 8.29 8.13 1xscA8 TYR 106 HA -0.28 0.12 0.36 -0.75 4.56 4.00 1xscA8 TYR 106 HB2 -0.12 0.06 0.11 -0.04 3.06 3.06 1xscA8 TYR 106 HB3 -0.11 -0.05 0.10 -0.04 2.98 2.88 1xscA8 TYR 106 HD2 -0.18 -0.00 -0.00 -0.04 7.15 6.92 1xscA8 TYR 106 HE2 -0.12 -0.01 -0.03 -0.04 6.85 6.65 1xscA8 ASP 107 H -0.07 0.03 -0.20 -0.55 8.40 7.61 1xscA8 ASP 107 HA -0.34 0.24 0.71 -0.75 4.63 4.49 1xscA8 ASP 107 HB2 -0.10 -0.07 0.02 -0.04 2.71 2.52 1xscA8 ASP 107 HB3 -0.07 -0.01 0.04 -0.04 2.70 2.61 1xscA8 VAL 108 H -0.17 0.35 -0.90 -0.55 8.24 6.98 1xscA8 VAL 108 HA -0.04 -0.11 0.28 -0.75 4.13 3.50 1xscA8 VAL 108 HB -0.05 -0.07 0.15 -0.04 2.12 2.11 1xscA8 VAL 108 HG13 -0.05 0.02 -0.10 -0.04 0.97 0.79 1xscA8 VAL 108 HG23 0.02 0.04 -0.04 -0.04 0.95 0.93 1xscA8 GLU 109 H -0.01 -0.01 0.14 -0.55 8.60 8.17 1xscA8 GLU 109 HA -0.00 0.08 0.44 -0.75 4.29 4.05 1xscA8 GLU 109 HB2 0.00 0.01 0.04 -0.04 2.09 2.10 1xscA8 GLU 109 HB3 -0.00 -0.04 0.13 -0.04 1.99 2.03 1xscA8 GLU 109 HG2 -0.00 0.05 -0.22 -0.04 2.34 2.12 1xscA8 GLU 109 HG3 0.00 -0.00 -0.08 -0.04 2.34 2.22 1xscA8 ILE 110 H -0.03 0.11 0.08 -0.55 8.25 7.86 1xscA8 ILE 110 HA -0.13 0.53 1.01 -0.75 4.18 4.84 1xscA8 ILE 110 HB -0.62 -0.06 0.15 -0.04 1.89 1.31 1xscA8 ILE 110 HG12 -0.07 0.17 -0.33 -0.04 1.49 1.22 1xscA8 ILE 110 HG13 -0.61 -0.08 -0.09 -0.04 1.21 0.38 1xscA8 ILE 110 HG23 -0.87 -0.02 -0.12 -0.04 0.93 -0.12 1xscA8 ILE 110 HD13 0.06 0.01 -0.10 -0.04 0.88 0.81 1xscA8 ARG 111 H -0.04 0.67 -0.59 -0.55 8.46 7.95 1xscA8 ARG 111 HA 0.01 0.12 0.76 -0.75 4.34 4.48 1xscA8 ARG 111 HB2 0.01 -0.04 -0.00 -0.04 1.90 1.82 1xscA8 ARG 111 HB3 0.02 0.07 -0.03 -0.04 1.80 1.81 1xscA8 ARG 111 HG2 0.01 0.01 -0.08 -0.04 1.67 1.57 1xscA8 ARG 111 HG3 -0.00 -0.10 -0.36 -0.04 1.67 1.17 1xscA8 ARG 111 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.11 1xscA8 ARG 111 HD3 0.00 0.04 0.04 -0.04 3.22 3.26 1xscA8 LEU 112 H 0.04 0.16 -0.02 -0.55 8.37 8.00 1xscA8 LEU 112 HA 0.07 0.15 0.35 -0.75 4.35 4.16 1xscA8 LEU 112 HB2 0.08 0.09 0.00 -0.04 1.64 1.77 1xscA8 LEU 112 HB3 0.12 -0.05 0.15 -0.04 1.64 1.82 1xscA8 LEU 112 HG 0.10 0.01 -0.15 -0.04 1.64 1.56 1xscA8 LEU 112 HD13 0.24 0.00 -0.33 -0.04 0.93 0.81 1xscA8 LEU 112 HD23 -0.03 -0.02 -0.25 -0.04 0.89 0.54 1xscA8 SER 113 H 0.11 0.07 0.21 -0.55 8.46 8.29 1xscA8 SER 113 HA 0.11 0.26 0.89 -0.75 4.49 4.99 1xscA8 SER 113 HB2 0.08 0.22 0.08 -0.04 3.95 4.29 1xscA8 SER 113 HB3 0.06 -0.25 0.21 -0.04 3.93 3.91 1xscA8 HIS 114 H 0.21 0.18 0.16 -0.55 8.41 8.42 1xscA8 HIS 114 HA -0.03 0.20 0.50 -0.75 4.63 4.55 1xscA8 HIS 114 HB2 -0.03 -0.03 0.11 -0.04 3.26 3.28 1xscA8 HIS 114 HB3 -0.04 0.03 0.12 -0.04 3.20 3.26 1xscA8 HIS 114 HD2 -0.02 -0.00 0.03 -0.04 6.97 6.93 1xscA8 HIS 114 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.70 1xscA8 GLU 115 H -0.02 -0.01 -0.37 -0.55 8.60 7.65 1xscA8 GLU 115 HA -0.15 0.14 0.71 -0.75 4.29 4.24 1xscA8 GLU 115 HB2 -0.21 -0.02 0.08 -0.04 2.09 1.90 1xscA8 GLU 115 HB3 -0.55 0.05 0.03 -0.04 1.99 1.48 1xscA8 GLU 115 HG2 -0.09 0.01 0.03 -0.04 2.34 2.25 1xscA8 GLU 115 HG3 -0.04 -0.05 -0.04 -0.04 2.34 2.16 1xscA8 HIS 116 H -0.07 0.12 -0.23 -0.55 8.41 7.68 1xscA8 HIS 116 HA -0.13 0.30 0.87 -0.75 4.63 4.92 1xscA8 HIS 116 HB2 -0.01 -0.11 0.13 -0.04 3.26 3.23 1xscA8 HIS 116 HB3 -0.07 0.13 -0.03 -0.04 3.20 3.18 1xscA8 HIS 116 HD2 0.02 -0.06 0.03 -0.04 6.97 6.91 1xscA8 HIS 116 HE1 0.03 -0.05 0.01 -0.04 7.75 7.70 1xscA8 GLN 117 H -0.13 0.36 -0.10 -0.55 8.47 8.05 1xscA8 GLN 117 HA -0.07 0.15 0.61 -0.75 4.36 4.30 1xscA8 GLN 117 HB2 -0.12 -0.04 0.12 -0.04 2.15 2.08 1xscA8 GLN 117 HB3 -0.13 -0.00 0.06 -0.04 2.02 1.90 1xscA8 GLN 117 HG2 -0.25 0.03 0.02 -0.04 2.40 2.15 1xscA8 GLN 117 HG3 -0.26 0.07 -0.11 -0.04 2.39 2.05 1xscA8 GLN 117 HE21 -0.12 -0.05 -0.08 -0.04 6.97 6.68 1xscA8 GLN 117 HE22 -0.12 0.02 -0.12 -0.04 7.69 7.44 1xscA8 ALA 118 H -0.09 0.26 -0.19 -0.55 8.40 7.83 1xscA8 ALA 118 HA 0.05 0.10 0.45 -0.75 4.34 4.18 1xscA8 ALA 118 HB3 -0.07 0.01 -0.06 -0.04 1.41 1.25 1xscA8 TYR 119 H -0.05 0.24 0.22 -0.55 8.29 8.15 1xscA8 TYR 119 HA 0.31 0.14 1.03 -0.75 4.56 5.28 1xscA8 TYR 119 HB2 -0.01 0.08 0.20 -0.04 3.06 3.29 1xscA8 TYR 119 HB3 0.03 0.01 -0.12 -0.04 2.98 2.86 1xscA8 TYR 119 HD2 0.06 -0.02 -0.15 -0.04 7.15 7.00 1xscA8 TYR 119 HE2 0.26 0.01 -0.04 -0.04 6.85 7.04 1xscA8 ARG 120 H 0.24 0.65 0.42 -0.55 8.46 9.22 1xscA8 ARG 120 HA 0.04 0.13 0.64 -0.75 4.34 4.39 1xscA8 ARG 120 HB2 -0.56 -0.05 -0.17 -0.04 1.90 1.09 1xscA8 ARG 120 HB3 -0.26 -0.04 -0.10 -0.04 1.80 1.36 1xscA8 ARG 120 HG2 -0.11 -0.01 0.10 -0.04 1.67 1.61 1xscA8 ARG 120 HG3 0.05 0.21 -0.24 -0.04 1.67 1.65 1xscA8 ARG 120 HD2 -0.66 0.02 -0.12 -0.04 3.22 2.42 1xscA8 ARG 120 HD3 -0.81 -0.06 -0.13 -0.04 3.22 2.18 1xscA8 TRP 121 H 0.19 0.20 0.10 -0.55 7.97 7.92 1xscA8 TRP 121 HA 0.06 0.42 1.01 -0.75 4.62 5.36 1xscA8 TRP 121 HB2 0.03 -0.02 0.13 -0.04 3.23 3.33 1xscA8 TRP 121 HB3 0.04 -0.02 -0.04 -0.04 3.23 3.17 1xscA8 TRP 121 HD1 0.24 -0.04 -0.17 -0.04 7.22 7.21 1xscA8 TRP 121 HE1 0.06 0.07 -0.12 -0.04 10.20 10.17 1xscA8 TRP 121 HE3 0.06 -0.00 -0.38 -0.04 7.59 7.23 1xscA8 TRP 121 HZ2 -0.03 0.06 -0.09 -0.04 7.44 7.34 1xscA8 TRP 121 HZ3 0.06 -0.09 -0.12 -0.04 7.13 6.94 1xscA8 TRP 121 HH2 0.01 -0.11 -0.10 -0.04 7.19 6.95 1xscA8 LEU 122 H 0.07 0.57 0.22 -0.55 8.37 8.69 1xscA8 LEU 122 HA 0.05 0.19 0.87 -0.75 4.35 4.71 1xscA8 LEU 122 HB2 -0.03 -0.02 -0.10 -0.04 1.64 1.44 1xscA8 LEU 122 HB3 -0.04 -0.07 0.09 -0.04 1.64 1.58 1xscA8 LEU 122 HG -0.08 -0.09 -0.80 -0.04 1.64 0.63 1xscA8 LEU 122 HD13 -0.25 0.04 -0.30 -0.04 0.93 0.38 1xscA8 LEU 122 HD23 -0.19 0.02 -0.14 -0.04 0.89 0.54 1xscA8 GLY 123 H -0.01 0.07 0.16 -0.55 8.43 8.10 1xscA8 GLY 123 HA2 -0.15 0.39 0.74 -0.51 4.01 4.48 1xscA8 GLY 123 HA3 -0.07 -0.03 0.50 -0.51 4.01 3.89 1xscA8 LEU 124 H -0.08 0.19 0.20 -0.55 8.37 8.13 1xscA8 LEU 124 HA 0.27 0.20 0.50 -0.75 4.35 4.56 1xscA8 LEU 124 HB2 0.07 0.08 0.08 -0.04 1.64 1.83 1xscA8 LEU 124 HB3 -0.04 -0.04 0.12 -0.04 1.64 1.63 1xscA8 LEU 124 HG 0.03 -0.01 -0.22 -0.04 1.64 1.39 1xscA8 LEU 124 HD13 0.03 0.06 -0.23 -0.04 0.93 0.75 1xscA8 LEU 124 HD23 0.07 0.03 0.02 -0.04 0.89 0.97 1xscA8 GLU 125 H -0.02 0.06 0.02 -0.55 8.60 8.12 1xscA8 GLU 125 HA -0.00 0.19 0.36 -0.75 4.29 4.08 1xscA8 GLU 125 HB2 -0.01 0.10 -0.01 -0.04 2.09 2.13 1xscA8 GLU 125 HB3 -0.02 0.06 0.09 -0.04 1.99 2.09 1xscA8 GLU 125 HG2 -0.03 -0.16 0.09 -0.04 2.34 2.20 1xscA8 GLU 125 HG3 -0.02 0.05 -0.06 -0.04 2.34 2.26 1xscA8 GLU 126 H -0.02 0.00 -0.24 -0.55 8.60 7.80 1xscA8 GLU 126 HA -0.05 0.17 0.46 -0.75 4.29 4.11 1xscA8 GLU 126 HB2 -0.04 -0.18 0.08 -0.04 2.09 1.91 1xscA8 GLU 126 HB3 -0.10 0.10 -0.10 -0.04 1.99 1.85 1xscA8 GLU 126 HG2 -0.05 0.03 0.01 -0.04 2.34 2.29 1xscA8 GLU 126 HG3 -0.09 0.08 -0.01 -0.04 2.34 2.28 1xscA8 ALA 127 H 0.02 0.28 -0.38 -0.55 8.40 7.77 1xscA8 ALA 127 HA -0.05 0.01 0.23 -0.75 4.34 3.77 1xscA8 ALA 127 HB3 0.12 0.03 0.03 -0.04 1.41 1.55 1xscA8 CYS 128 H 0.00 0.19 -0.86 -0.55 8.50 7.29 1xscA8 CYS 128 HA -0.00 0.08 0.42 -0.75 4.58 4.33 1xscA8 CYS 128 HB2 0.00 0.12 0.14 -0.04 2.97 3.19 1xscA8 CYS 128 HB3 0.00 -0.04 -0.09 -0.04 2.97 2.79 1xscA8 GLN 129 H -0.02 0.25 -0.16 -0.55 8.47 7.99 1xscA8 GLN 129 HA 0.00 0.04 0.35 -0.75 4.36 4.00 1xscA8 GLN 129 HB2 -0.02 -0.04 0.05 -0.04 2.15 2.10 1xscA8 GLN 129 HB3 -0.03 0.08 0.13 -0.04 2.02 2.17 1xscA8 GLN 129 HG2 -0.07 -0.23 0.11 -0.04 2.40 2.17 1xscA8 GLN 129 HG3 -0.10 0.11 0.11 -0.04 2.39 2.47 1xscA8 GLN 129 HE21 -0.04 0.01 -0.06 -0.04 6.97 6.84 1xscA8 GLN 129 HE22 -0.05 -0.06 -0.04 -0.04 7.69 7.50 1xscA8 LEU 130 H -0.07 0.58 -0.23 -0.55 8.37 8.10 1xscA8 LEU 130 HA 0.06 0.10 0.53 -0.75 4.35 4.28 1xscA8 LEU 130 HB2 -0.19 0.05 0.00 -0.04 1.64 1.46 1xscA8 LEU 130 HB3 -0.41 -0.05 -0.01 -0.04 1.64 1.12 1xscA8 LEU 130 HG -0.29 -0.03 -0.08 -0.04 1.64 1.19 1xscA8 LEU 130 HD13 -0.57 -0.03 -0.20 -0.04 0.93 0.08 1xscA8 LEU 130 HD23 -1.14 0.00 -0.07 -0.04 0.89 -0.36 1xscA8 ALA 131 H 0.04 0.38 -0.30 -0.55 8.40 7.97 1xscA8 ALA 131 HA 0.19 0.09 0.60 -0.75 4.34 4.47 1xscA8 ALA 131 HB3 0.03 -0.04 0.16 -0.04 1.41 1.52 1xscA8 GLN 132 H 0.21 0.69 -0.58 -0.55 8.47 8.24 1xscA8 GLN 132 HA 0.06 0.14 0.20 -0.75 4.36 4.01 1xscA8 GLN 132 HB2 -0.02 -0.10 -0.07 -0.04 2.15 1.92 1xscA8 GLN 132 HB3 0.05 0.04 0.09 -0.04 2.02 2.16 1xscA8 GLN 132 HG2 0.29 0.10 0.22 -0.04 2.40 2.97 1xscA8 GLN 132 HG3 0.19 -0.11 0.05 -0.04 2.39 2.48 1xscA8 GLN 132 HE21 0.10 0.16 0.12 -0.04 6.97 7.30 1xscA8 GLN 132 HE22 0.10 -0.11 0.13 -0.04 7.69 7.77 1xscA8 PHE 133 H 0.52 0.01 -0.69 -0.55 8.34 7.63 1xscA8 PHE 133 HA -0.07 0.00 0.42 -0.75 4.62 4.22 1xscA8 PHE 133 HB2 -0.10 0.05 0.11 -0.04 3.15 3.17 1xscA8 PHE 133 HB3 -0.16 -0.13 0.05 -0.04 3.06 2.78 1xscA8 PHE 133 HD2 -0.19 -0.03 -0.00 -0.04 7.28 7.03 1xscA8 PHE 133 HE2 -0.09 0.01 -0.00 -0.04 7.38 7.26 1xscA8 PHE 133 HZ -0.05 -0.01 0.01 -0.04 7.32 7.22 1xscA8 LYS 134 H -0.05 0.17 0.28 -0.55 8.42 8.26 1xscA8 LYS 134 HA 0.01 0.14 0.38 -0.75 4.32 4.09 1xscA8 LYS 134 HB2 -0.03 0.09 0.18 -0.04 1.87 2.06 1xscA8 LYS 134 HB3 -0.02 -0.07 0.12 -0.04 1.79 1.79 1xscA8 LYS 134 HG2 0.00 -0.03 -0.04 -0.04 1.46 1.35 1xscA8 LYS 134 HG3 -0.01 0.04 0.03 -0.04 1.46 1.48 1xscA8 LYS 134 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 1xscA8 LYS 134 HD3 0.00 -0.04 -0.08 -0.04 1.68 1.53 1xscA8 LYS 134 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1xscA8 LYS 134 HE3 0.01 -0.04 -0.13 -0.04 2.99 2.79 1xscA8 GLU 135 H 0.04 0.06 -0.32 -0.55 8.60 7.83 1xscA8 GLU 135 HA 0.05 0.08 0.38 -0.75 4.29 4.05 1xscA8 GLU 135 HB2 0.06 -0.02 0.04 -0.04 2.09 2.13 1xscA8 GLU 135 HB3 0.14 0.01 -0.01 -0.04 1.99 2.10 1xscA8 GLU 135 HG2 0.14 0.06 -0.04 -0.04 2.34 2.46 1xscA8 GLU 135 HG3 0.06 0.02 0.01 -0.04 2.34 2.40 1xscA8 MET 136 H 0.06 0.17 -0.11 -0.55 8.47 8.04 1xscA8 MET 136 HA -0.09 -0.02 0.43 -0.75 4.52 4.09 1xscA8 MET 136 HB2 0.01 0.25 0.18 -0.04 2.15 2.55 1xscA8 MET 136 HB3 -0.10 0.02 0.07 -0.04 2.03 1.98 1xscA8 MET 136 HG2 -0.01 -0.14 0.04 -0.04 2.63 2.48 1xscA8 MET 136 HG3 -0.12 0.06 0.08 -0.04 2.56 2.54 1xscA8 MET 136 HE3 -0.61 -0.01 0.01 -0.04 2.10 1.44 1xscA8 LYS 137 H 0.02 0.62 -0.21 -0.55 8.42 8.29 1xscA8 LYS 137 HA -0.03 0.01 0.29 -0.75 4.32 3.84 1xscA8 LYS 137 HB2 0.01 0.08 0.09 -0.04 1.87 2.01 1xscA8 LYS 137 HB3 0.00 -0.08 -0.07 -0.04 1.79 1.59 1xscA8 LYS 137 HG2 0.01 -0.11 -0.07 -0.04 1.46 1.24 1xscA8 LYS 137 HG3 0.01 -0.06 0.01 -0.04 1.46 1.37 1xscA8 LYS 137 HD2 0.04 0.17 -0.32 -0.04 1.69 1.54 1xscA8 LYS 137 HD3 0.03 0.05 -0.61 -0.04 1.68 1.11 1xscA8 LYS 137 HE2 0.01 -0.05 -0.09 -0.04 2.99 2.82 1xscA8 LYS 137 HE3 -0.00 0.18 -0.03 -0.04 2.99 3.09 1xscA8 ALA 138 H 0.00 0.45 -0.42 -0.55 8.40 7.88 1xscA8 ALA 138 HA 0.01 0.03 0.52 -0.75 4.34 4.15 1xscA8 ALA 138 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 1xscA8 ALA 139 H -0.02 0.55 0.02 -0.55 8.40 8.41 1xscA8 ALA 139 HA 0.08 -0.01 0.33 -0.75 4.34 3.98 1xscA8 ALA 139 HB3 -0.14 0.03 0.07 -0.04 1.41 1.33 1xscA8 LEU 140 H -0.18 0.70 -0.25 -0.55 8.37 8.10 1xscA8 LEU 140 HA -0.63 0.04 0.44 -0.75 4.35 3.45 1xscA8 LEU 140 HB2 -0.20 0.12 -0.06 -0.04 1.64 1.46 1xscA8 LEU 140 HB3 -0.66 -0.07 -0.01 -0.04 1.64 0.85 1xscA8 LEU 140 HG -0.33 -0.07 -0.01 -0.04 1.64 1.19 1xscA8 LEU 140 HD13 -0.11 -0.03 -0.29 -0.04 0.93 0.45 1xscA8 LEU 140 HD23 -0.36 -0.02 -0.06 -0.04 0.89 0.42 1xscA8 GLN 141 H -0.06 0.27 -0.44 -0.55 8.47 7.68 1xscA8 GLN 141 HA 0.04 -0.02 0.44 -0.75 4.36 4.06 1xscA8 GLN 141 HB2 0.01 0.14 0.45 -0.04 2.15 2.71 1xscA8 GLN 141 HB3 0.04 -0.06 0.03 -0.04 2.02 1.99 1xscA8 GLN 141 HG2 0.02 -0.04 0.03 -0.04 2.40 2.37 1xscA8 GLN 141 HG3 0.02 -0.01 -0.04 -0.04 2.39 2.32 1xscA8 GLN 141 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 1xscA8 GLN 141 HE22 0.02 0.01 -0.04 -0.04 7.69 7.65 1xscA8 GLU 142 H 0.07 0.96 0.04 -0.55 8.60 9.13 1xscA8 GLU 142 HA 0.18 0.03 0.45 -0.75 4.29 4.19 1xscA8 GLU 142 HB2 0.46 0.08 -0.00 -0.04 2.09 2.59 1xscA8 GLU 142 HB3 0.34 -0.05 0.04 -0.04 1.99 2.28 1xscA8 GLU 142 HG2 0.09 -0.05 0.03 -0.04 2.34 2.37 1xscA8 GLU 142 HG3 0.08 0.02 -0.08 -0.04 2.34 2.32 1xscA8 GLY 143 H -0.04 0.36 -0.49 -0.55 8.43 7.71 1xscA8 GLY 143 HA2 -0.71 -0.02 0.32 -0.51 4.01 3.09 1xscA8 GLY 143 HA3 -0.31 0.13 0.24 -0.51 4.01 3.56 1xscA8 HIS 144 H 0.16 0.45 -0.29 -0.55 8.41 8.18 1xscA8 HIS 144 HA 0.01 0.06 0.45 -0.75 4.63 4.40 1xscA8 HIS 144 HB2 0.35 0.04 0.07 -0.04 3.26 3.69 1xscA8 HIS 144 HB3 0.10 0.09 0.01 -0.04 3.20 3.36 1xscA8 HIS 144 HD2 0.03 0.04 -0.10 -0.04 6.97 6.90 1xscA8 HIS 144 HE1 -0.06 -0.12 -0.02 -0.04 7.75 7.51 1xscA8 GLN 145 H 0.14 0.32 -0.28 -0.55 8.47 8.10 1xscA8 GLN 145 HA 0.05 0.06 0.39 -0.75 4.36 4.12 1xscA8 GLN 145 HB2 0.11 0.09 0.10 -0.04 2.15 2.41 1xscA8 GLN 145 HB3 0.16 -0.01 0.19 -0.04 2.02 2.33 1xscA8 GLN 145 HG2 0.09 -0.03 -0.04 -0.04 2.40 2.38 1xscA8 GLN 145 HG3 0.10 0.00 -0.24 -0.04 2.39 2.21 1xscA8 GLN 145 HE21 0.03 -0.00 -0.06 -0.04 6.97 6.90 1xscA8 GLN 145 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1xscA8 PHE 146 H 0.26 0.78 -0.04 -0.55 8.34 8.79 1xscA8 PHE 146 HA 0.07 0.06 0.39 -0.75 4.62 4.39 1xscA8 PHE 146 HB2 0.36 0.00 0.07 -0.04 3.15 3.54 1xscA8 PHE 146 HB3 0.10 0.07 0.10 -0.04 3.06 3.28 1xscA8 PHE 146 HD2 0.08 0.02 -0.12 -0.04 7.28 7.22 1xscA8 PHE 146 HE2 0.10 0.01 -0.10 -0.04 7.38 7.34 1xscA8 PHE 146 HZ 0.11 0.05 0.00 -0.04 7.32 7.44 1xscA8 LEU 147 H 0.07 0.45 -0.18 -0.55 8.37 8.16 1xscA8 LEU 147 HA -0.14 -0.06 0.32 -0.75 4.35 3.71 1xscA8 LEU 147 HB2 -0.27 0.10 0.06 -0.04 1.64 1.48 1xscA8 LEU 147 HB3 -0.25 -0.04 0.00 -0.04 1.64 1.30 1xscA8 LEU 147 HG -0.10 0.18 0.14 -0.04 1.64 1.81 1xscA8 LEU 147 HD13 -1.10 -0.02 -0.10 -0.04 0.93 -0.34 1xscA8 LEU 147 HD23 0.08 -0.04 -0.01 -0.04 0.89 0.88 1xscA8 CYS 148 H -0.16 0.27 -0.86 -0.55 8.50 7.20 1xscA8 CYS 148 HA -0.17 0.06 0.53 -0.75 4.58 4.25 1xscA8 CYS 148 HB2 -0.28 0.18 0.11 -0.04 2.97 2.94 1xscA8 CYS 148 HB3 -0.09 0.07 0.04 -0.04 2.97 2.94 1xscA8 SER 149 H -0.20 0.46 -0.34 -0.55 8.46 7.83 1xscA8 SER 149 HA -0.10 0.11 0.77 -0.75 4.49 4.51 1xscA8 SER 149 HB2 -0.09 0.08 0.12 -0.04 3.95 4.02 1xscA8 SER 149 HB3 -0.26 -0.03 0.06 -0.04 3.93 3.65 1xscA8 ILE 150 H -0.29 0.19 -0.25 -0.55 8.25 7.35 1xscA8 ILE 150 HA -0.20 0.06 0.45 -0.75 4.18 3.73 1xscA8 ILE 150 HB -0.12 -0.15 0.12 -0.04 1.89 1.69 1xscA8 ILE 150 HG12 -1.01 0.03 -0.09 -0.04 1.49 0.38 1xscA8 ILE 150 HG13 -0.37 0.12 0.11 -0.04 1.21 1.02 1xscA8 ILE 150 HG23 -0.08 -0.04 0.02 -0.04 0.93 0.80 1xscA8 ILE 150 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.76 1xscA8 GLU 151 H -0.06 -0.03 -0.01 -0.55 8.60 7.95 1xscA8 GLU 151 HA -0.05 0.25 0.53 -0.75 4.29 4.27 1xscA8 GLU 151 HB2 -0.04 0.22 -0.20 -0.04 2.09 2.04 1xscA8 GLU 151 HB3 -0.02 -0.32 0.07 -0.04 1.99 1.68 1xscA8 GLU 151 HG2 -0.01 -0.12 -0.10 -0.04 2.34 2.06 1xscA8 GLU 151 HG3 -0.02 0.08 -0.00 -0.04 2.34 2.35 1xscA8 ALA 152 H -0.01 -0.09 0.16 -0.55 8.40 7.91 1xscA8 ALA 152 HA 0.01 0.28 0.60 -0.75 4.34 4.48 1xscA8 ALA 152 HB3 0.01 0.02 -0.06 -0.04 1.41 1.34 1xscA8 LEU 153 H 0.02 0.15 0.11 -0.55 8.37 8.10 1xscA8 LEU 153 HA 0.04 0.04 0.22 -0.75 4.35 3.90 1xscA8 LEU 153 HB2 0.07 -0.04 -0.44 -0.04 1.64 1.18 1xscA8 LEU 153 HB3 0.07 0.14 0.24 -0.04 1.64 2.06 1xscA8 LEU 153 HG 0.08 -0.03 0.05 -0.04 1.64 1.70 1xscA8 LEU 153 HD13 0.15 0.01 0.03 -0.04 0.93 1.08 1xscA8 LEU 153 HD23 0.07 0.00 0.06 -0.04 0.89 0.99