============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 13 1.000 18.103 23.107 -10.364 -99.200 -91.000 TYR 35 0.840 20.113 -2.432 -1.348 -99.200 -91.000 TRP 43 1.040 19.210 3.847 3.921 -99.200 -91.000 TRP6 43 1.020 19.388 2.775 1.833 -99.200 -91.000 HIS 50 0.900 19.651 13.083 10.113 -99.200 -91.000 PHE 62 1.000 7.498 29.761 12.185 -99.200 -91.000 TYR 64 0.840 10.025 23.721 8.179 -99.200 -91.000 HIS 79 0.900 2.876 7.404 -14.238 -99.200 -91.000 TRP 85 1.040 -11.677 22.772 -2.062 -99.200 -91.000 TRP6 85 1.020 -12.522 24.620 -0.863 -99.200 -91.000 TRP 86 1.040 -9.601 27.621 -5.277 -99.200 -91.000 TRP6 86 1.020 -10.552 29.751 -5.630 -99.200 -91.000 TRP 98 1.040 18.272 12.619 -3.399 -99.200 -91.000 TRP6 98 1.020 16.342 13.901 -2.960 -99.200 -91.000 TYR 104 0.840 15.537 4.018 -10.118 -99.200 -91.000 PHE 110 1.000 3.950 19.015 -0.842 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xdxA7 MET 1 HA 0.01 -0.01 0.15 -0.75 4.52 3.91 1xdxA7 MET 1 HB2 0.01 0.03 0.03 -0.04 2.15 2.17 1xdxA7 MET 1 HB3 0.01 -0.04 0.21 -0.04 2.03 2.16 1xdxA7 MET 1 HG2 0.00 0.04 0.06 -0.04 2.63 2.69 1xdxA7 MET 1 HG3 0.01 -0.01 0.06 -0.04 2.56 2.57 1xdxA7 MET 1 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 1xdxA7 GLU 2 H 0.01 0.25 0.04 -0.55 8.60 8.36 1xdxA7 GLU 2 HA 0.01 0.00 0.40 -0.75 4.29 3.95 1xdxA7 GLU 2 HB2 0.01 -0.04 -0.34 -0.04 2.09 1.69 1xdxA7 GLU 2 HB3 0.02 -0.02 0.23 -0.04 1.99 2.18 1xdxA7 GLU 2 HG2 0.02 0.02 0.00 -0.04 2.34 2.34 1xdxA7 GLU 2 HG3 0.02 -0.02 0.01 -0.04 2.34 2.30 1xdxA7 GLY 3 H 0.02 0.51 0.37 -0.55 8.43 8.78 1xdxA7 GLY 3 HA2 0.02 0.03 0.18 -0.51 4.01 3.73 1xdxA7 GLY 3 HA3 0.03 0.08 0.50 -0.51 4.01 4.11 1xdxA7 VAL 4 H 0.01 0.26 0.19 -0.55 8.24 8.16 1xdxA7 VAL 4 HA 0.02 0.13 0.98 -0.75 4.13 4.51 1xdxA7 VAL 4 HB 0.01 -0.00 0.26 -0.04 2.12 2.34 1xdxA7 VAL 4 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 1xdxA7 VAL 4 HG23 0.01 0.01 0.08 -0.04 0.95 1.01 1xdxA7 ASP 5 H 0.02 0.34 0.03 -0.55 8.40 8.25 1xdxA7 ASP 5 HA -0.00 0.18 0.77 -0.75 4.63 4.83 1xdxA7 ASP 5 HB2 -0.00 -0.02 -0.35 -0.04 2.71 2.29 1xdxA7 ASP 5 HB3 -0.01 -0.12 -0.08 -0.04 2.70 2.44 1xdxA7 PRO 6 HA 0.02 0.18 0.63 -0.51 4.44 4.76 1xdxA7 PRO 6 HB2 -0.01 0.02 0.14 -0.04 2.28 2.39 1xdxA7 PRO 6 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 1xdxA7 PRO 6 HG2 -0.01 0.02 0.08 -0.04 2.03 2.09 1xdxA7 PRO 6 HG3 -0.00 0.01 0.07 -0.04 2.03 2.06 1xdxA7 PRO 6 HD2 -0.01 0.10 0.15 -0.04 3.68 3.88 1xdxA7 PRO 6 HD3 -0.00 0.17 -0.01 -0.04 3.65 3.77 1xdxA7 ALA 7 H 0.01 0.36 0.41 -0.55 8.40 8.63 1xdxA7 ALA 7 HA -0.16 -0.15 0.47 -0.75 4.34 3.75 1xdxA7 ALA 7 HB3 -0.17 0.04 -0.02 -0.04 1.41 1.22 1xdxA7 VAL 8 H -0.11 -0.02 0.04 -0.55 8.24 7.61 1xdxA7 VAL 8 HA -0.08 0.28 0.82 -0.75 4.13 4.40 1xdxA7 VAL 8 HB -0.10 -0.07 -0.02 -0.04 2.12 1.89 1xdxA7 VAL 8 HG13 -0.05 0.01 -0.08 -0.04 0.97 0.81 1xdxA7 VAL 8 HG23 -0.06 0.04 -0.12 -0.04 0.95 0.77 1xdxA7 GLU 9 H -0.14 0.06 0.02 -0.55 8.60 7.99 1xdxA7 GLU 9 HA -0.10 0.20 0.63 -0.75 4.29 4.26 1xdxA7 GLU 9 HB2 -0.15 -0.03 0.16 -0.04 2.09 2.03 1xdxA7 GLU 9 HB3 -0.11 0.03 0.06 -0.04 1.99 1.94 1xdxA7 GLU 9 HG2 -0.12 0.04 -0.10 -0.04 2.34 2.12 1xdxA7 GLU 9 HG3 -0.19 -0.04 0.01 -0.04 2.34 2.07 1xdxA7 GLU 10 H -0.15 0.43 -0.35 -0.55 8.60 7.98 1xdxA7 GLU 10 HA -0.34 0.00 0.41 -0.75 4.29 3.61 1xdxA7 GLU 10 HB2 -0.26 0.05 -0.03 -0.04 2.09 1.81 1xdxA7 GLU 10 HB3 -0.19 -0.01 0.05 -0.04 1.99 1.79 1xdxA7 GLU 10 HG2 -0.48 -0.01 -0.01 -0.04 2.34 1.80 1xdxA7 GLU 10 HG3 -0.46 -0.02 -0.06 -0.04 2.34 1.76 1xdxA7 ALA 11 H -0.27 -0.10 0.38 -0.55 8.40 7.86 1xdxA7 ALA 11 HA -0.09 0.11 0.89 -0.75 4.34 4.50 1xdxA7 ALA 11 HB3 -0.07 -0.05 0.02 -0.04 1.41 1.26 1xdxA7 ALA 12 H -0.04 0.04 0.14 -0.55 8.40 8.00 1xdxA7 ALA 12 HA -0.00 -0.11 0.46 -0.75 4.34 3.94 1xdxA7 ALA 12 HB3 -0.04 0.03 0.11 -0.04 1.41 1.47 1xdxA7 PHE 13 H 0.11 0.09 0.06 -0.55 8.34 8.05 1xdxA7 PHE 13 HA -0.06 0.29 0.78 -0.75 4.62 4.88 1xdxA7 PHE 13 HB2 -0.05 -0.01 -0.06 -0.04 3.15 2.99 1xdxA7 PHE 13 HB3 -0.04 -0.03 0.11 -0.04 3.06 3.07 1xdxA7 PHE 13 HD2 -0.05 -0.02 -0.04 -0.04 7.28 7.13 1xdxA7 PHE 13 HE2 -0.05 -0.01 -0.03 -0.04 7.38 7.25 1xdxA7 PHE 13 HZ -0.05 0.01 -0.02 -0.04 7.32 7.22 1xdxA7 VAL 14 H 0.05 0.16 -0.25 -0.55 8.24 7.65 1xdxA7 VAL 14 HA 0.07 0.13 0.85 -0.75 4.13 4.42 1xdxA7 VAL 14 HB 0.00 0.08 0.04 -0.04 2.12 2.20 1xdxA7 VAL 14 HG13 0.00 -0.02 0.01 -0.04 0.97 0.92 1xdxA7 VAL 14 HG23 0.02 -0.02 -0.07 -0.04 0.95 0.84 1xdxA7 ALA 15 H 0.04 0.14 0.14 -0.55 8.40 8.17 1xdxA7 ALA 15 HA 0.03 0.01 0.43 -0.75 4.34 4.05 1xdxA7 ALA 15 HB3 0.02 0.05 0.10 -0.04 1.41 1.53 1xdxA7 ASP 16 H 0.05 0.16 0.07 -0.55 8.40 8.14 1xdxA7 ASP 16 HA 0.06 0.14 0.28 -0.75 4.63 4.36 1xdxA7 ASP 16 HB2 0.06 0.05 0.00 -0.04 2.71 2.79 1xdxA7 ASP 16 HB3 0.12 0.08 0.06 -0.04 2.70 2.91 1xdxA7 ASP 17 H 0.02 0.03 -0.29 -0.55 8.40 7.62 1xdxA7 ASP 17 HA 0.01 0.10 0.36 -0.75 4.63 4.34 1xdxA7 ASP 17 HB2 0.01 -0.04 0.09 -0.04 2.71 2.72 1xdxA7 ASP 17 HB3 0.00 0.02 0.03 -0.04 2.70 2.72 1xdxA7 VAL 18 H 0.01 0.14 -0.17 -0.55 8.24 7.67 1xdxA7 VAL 18 HA -0.02 0.11 0.57 -0.75 4.13 4.04 1xdxA7 VAL 18 HB 0.02 0.14 0.08 -0.04 2.12 2.32 1xdxA7 VAL 18 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 1xdxA7 VAL 18 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.90 1xdxA7 SER 19 H 0.02 0.44 -0.12 -0.55 8.46 8.24 1xdxA7 SER 19 HA 0.03 0.06 0.38 -0.75 4.49 4.20 1xdxA7 SER 19 HB2 -0.12 0.04 0.01 -0.04 3.95 3.84 1xdxA7 SER 19 HB3 -0.01 0.21 -0.05 -0.04 3.93 4.04 1xdxA7 ASN 20 H 0.01 0.55 -0.25 -0.55 8.53 8.30 1xdxA7 ASN 20 HA 0.02 0.03 0.47 -0.75 4.76 4.53 1xdxA7 ASN 20 HB2 0.02 -0.04 0.03 -0.04 2.88 2.84 1xdxA7 ASN 20 HB3 0.01 0.03 0.09 -0.04 2.79 2.88 1xdxA7 ASN 20 HD21 0.02 0.14 0.05 -0.04 7.03 7.19 1xdxA7 ASN 20 HD22 0.01 -0.02 0.20 -0.04 7.74 7.89 1xdxA7 ILE 21 H 0.02 0.29 -0.22 -0.55 8.25 7.79 1xdxA7 ILE 21 HA 0.01 0.03 0.35 -0.75 4.18 3.82 1xdxA7 ILE 21 HB -0.00 0.08 0.18 -0.04 1.89 2.11 1xdxA7 ILE 21 HG12 -0.02 -0.04 0.03 -0.04 1.49 1.42 1xdxA7 ILE 21 HG13 -0.01 0.28 0.19 -0.04 1.21 1.64 1xdxA7 ILE 21 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.80 1xdxA7 ILE 21 HD13 -0.07 -0.03 -0.10 -0.04 0.88 0.64 1xdxA7 ILE 22 H 0.08 0.54 -0.13 -0.55 8.25 8.18 1xdxA7 ILE 22 HA 0.03 0.03 0.34 -0.75 4.18 3.82 1xdxA7 ILE 22 HB 0.13 0.02 0.05 -0.04 1.89 2.04 1xdxA7 ILE 22 HG12 0.31 0.07 -0.12 -0.04 1.49 1.71 1xdxA7 ILE 22 HG13 -0.14 -0.05 -0.24 -0.04 1.21 0.73 1xdxA7 ILE 22 HG23 0.38 0.05 0.06 -0.04 0.93 1.38 1xdxA7 ILE 22 HD13 -0.10 -0.02 -0.11 -0.04 0.88 0.61 1xdxA7 LYS 23 H 0.27 0.47 -0.19 -0.55 8.42 8.42 1xdxA7 LYS 23 HA 0.83 -0.03 0.42 -0.75 4.32 4.79 1xdxA7 LYS 23 HB2 0.14 0.16 0.21 -0.04 1.87 2.34 1xdxA7 LYS 23 HB3 0.20 -0.03 -0.01 -0.04 1.79 1.90 1xdxA7 LYS 23 HG2 0.01 -0.09 0.02 -0.04 1.46 1.36 1xdxA7 LYS 23 HG3 0.17 0.06 0.06 -0.04 1.46 1.72 1xdxA7 LYS 23 HD2 -0.25 0.05 -0.02 -0.04 1.69 1.43 1xdxA7 LYS 23 HD3 -0.10 -0.01 -0.01 -0.04 1.68 1.51 1xdxA7 LYS 23 HE2 -0.27 0.02 -0.03 -0.04 2.99 2.67 1xdxA7 LYS 23 HE3 -0.77 -0.07 -0.03 -0.04 2.99 2.08 1xdxA7 GLU 24 H 0.09 0.79 0.00 -0.55 8.60 8.94 1xdxA7 GLU 24 HA 0.03 -0.03 0.35 -0.75 4.29 3.88 1xdxA7 GLU 24 HB2 0.02 0.29 0.15 -0.04 2.09 2.51 1xdxA7 GLU 24 HB3 -0.00 -0.02 -0.05 -0.04 1.99 1.88 1xdxA7 GLU 24 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 1xdxA7 GLU 24 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 1xdxA7 SER 25 H 0.01 0.44 -0.59 -0.55 8.46 7.77 1xdxA7 SER 25 HA -0.08 0.02 0.48 -0.75 4.49 4.16 1xdxA7 SER 25 HB2 -0.04 0.17 0.17 -0.04 3.95 4.20 1xdxA7 SER 25 HB3 -0.04 -0.16 -0.07 -0.04 3.93 3.63 1xdxA7 ILE 26 H -0.15 0.69 0.05 -0.55 8.25 8.28 1xdxA7 ILE 26 HA -0.32 -0.05 0.31 -0.75 4.18 3.37 1xdxA7 ILE 26 HB -0.55 0.13 0.19 -0.04 1.89 1.61 1xdxA7 ILE 26 HG12 -1.79 -0.04 -0.05 -0.04 1.49 -0.44 1xdxA7 ILE 26 HG13 -0.64 -0.08 -0.06 -0.04 1.21 0.38 1xdxA7 ILE 26 HG23 -0.55 -0.03 -0.17 -0.04 0.93 0.14 1xdxA7 ILE 26 HD13 -0.87 -0.01 -0.08 -0.04 0.88 -0.13 1xdxA7 ASP 27 H -0.03 0.86 -0.13 -0.55 8.40 8.56 1xdxA7 ASP 27 HA -0.05 -0.02 0.30 -0.75 4.63 4.10 1xdxA7 ASP 27 HB2 0.04 -0.02 0.03 -0.04 2.71 2.72 1xdxA7 ASP 27 HB3 -0.01 0.21 0.09 -0.04 2.70 2.95 1xdxA7 ALA 28 H -0.11 0.37 -0.55 -0.55 8.40 7.56 1xdxA7 ALA 28 HA -0.11 0.08 0.66 -0.75 4.34 4.21 1xdxA7 ALA 28 HB3 -0.14 0.03 0.09 -0.04 1.41 1.35 1xdxA7 VAL 29 H -0.18 1.06 0.21 -0.55 8.24 8.78 1xdxA7 VAL 29 HA -0.11 0.03 0.43 -0.75 4.13 3.73 1xdxA7 VAL 29 HB -0.13 0.23 -0.07 -0.04 2.12 2.11 1xdxA7 VAL 29 HG13 -0.05 -0.09 -0.12 -0.04 0.97 0.67 1xdxA7 VAL 29 HG23 0.03 -0.04 -0.26 -0.04 0.95 0.64 1xdxA7 LEU 30 H -0.28 0.26 -0.60 -0.55 8.37 7.21 1xdxA7 LEU 30 HA -1.13 0.11 0.87 -0.75 4.35 3.46 1xdxA7 LEU 30 HB2 -0.37 0.23 -0.06 -0.04 1.64 1.41 1xdxA7 LEU 30 HB3 -0.64 -0.08 -0.09 -0.04 1.64 0.80 1xdxA7 LEU 30 HG -0.39 -0.07 -0.15 -0.04 1.64 0.98 1xdxA7 LEU 30 HD13 -1.12 -0.00 -0.07 -0.04 0.93 -0.30 1xdxA7 LEU 30 HD23 -0.33 0.10 -0.40 -0.04 0.89 0.22 1xdxA7 GLN 31 H -0.22 0.22 -0.13 -0.55 8.47 7.79 1xdxA7 GLN 31 HA -0.15 0.11 0.67 -0.75 4.36 4.24 1xdxA7 GLN 31 HB2 -0.10 -0.00 0.20 -0.04 2.15 2.20 1xdxA7 GLN 31 HB3 -0.09 0.04 0.15 -0.04 2.02 2.09 1xdxA7 GLN 31 HG2 -0.05 -0.01 0.05 -0.04 2.40 2.35 1xdxA7 GLN 31 HG3 -0.06 -0.05 0.08 -0.04 2.39 2.32 1xdxA7 GLN 31 HE21 -0.03 -0.01 -0.00 -0.04 6.97 6.89 1xdxA7 GLN 31 HE22 -0.02 -0.03 -0.00 -0.04 7.69 7.59 1xdxA7 ASN 32 H -0.13 0.30 -0.12 -0.55 8.53 8.03 1xdxA7 ASN 32 HA -0.04 -0.01 0.38 -0.75 4.76 4.34 1xdxA7 ASN 32 HB2 -0.01 -0.09 0.01 -0.04 2.88 2.74 1xdxA7 ASN 32 HB3 -0.07 0.21 0.17 -0.04 2.79 3.05 1xdxA7 ASN 32 HD21 -0.13 0.55 0.09 -0.04 7.03 7.50 1xdxA7 ASN 32 HD22 -0.05 0.14 -0.24 -0.04 7.74 7.55 1xdxA7 GLN 33 H -0.00 0.09 -0.39 -0.55 8.47 7.63 1xdxA7 GLN 33 HA 0.06 0.20 0.84 -0.75 4.36 4.70 1xdxA7 GLN 33 HB2 0.14 -0.03 -0.10 -0.04 2.15 2.11 1xdxA7 GLN 33 HB3 0.27 0.10 -0.02 -0.04 2.02 2.32 1xdxA7 GLN 33 HG2 0.11 -0.03 0.02 -0.04 2.40 2.46 1xdxA7 GLN 33 HG3 0.08 -0.01 0.12 -0.04 2.39 2.54 1xdxA7 GLN 33 HE21 0.04 0.09 0.02 -0.04 6.97 7.08 1xdxA7 GLN 33 HE22 0.04 -0.02 -0.03 -0.04 7.69 7.63 1xdxA7 GLN 34 H 0.14 0.04 0.07 -0.55 8.47 8.17 1xdxA7 GLN 34 HA 0.14 0.23 0.65 -0.75 4.36 4.63 1xdxA7 GLN 34 HB2 0.09 0.02 0.06 -0.04 2.15 2.28 1xdxA7 GLN 34 HB3 0.11 0.00 -0.06 -0.04 2.02 2.03 1xdxA7 GLN 34 HG2 0.12 0.01 0.07 -0.04 2.40 2.57 1xdxA7 GLN 34 HG3 0.13 0.02 0.13 -0.04 2.39 2.63 1xdxA7 GLN 34 HE21 0.06 0.01 0.02 -0.04 6.97 7.03 1xdxA7 GLN 34 HE22 0.04 0.01 0.00 -0.04 7.69 7.71 1xdxA7 TYR 35 H 0.32 0.13 0.11 -0.55 8.29 8.30 1xdxA7 TYR 35 HA 0.78 0.07 0.39 -0.75 4.56 5.05 1xdxA7 TYR 35 HB2 0.23 0.05 0.11 -0.04 3.06 3.42 1xdxA7 TYR 35 HB3 0.13 0.01 0.20 -0.04 2.98 3.28 1xdxA7 TYR 35 HD2 0.13 0.03 -0.05 -0.04 7.15 7.23 1xdxA7 TYR 35 HE2 -0.02 0.01 -0.06 -0.04 6.85 6.73 1xdxA7 SER 36 H 0.00 0.25 0.19 -0.55 8.46 8.36 1xdxA7 SER 36 HA -0.29 0.21 0.98 -0.75 4.49 4.63 1xdxA7 SER 36 HB2 -0.10 0.17 0.06 -0.04 3.95 4.04 1xdxA7 SER 36 HB3 -0.21 -0.19 -0.03 -0.04 3.93 3.47 1xdxA7 GLU 37 H -0.36 0.31 0.15 -0.55 8.60 8.15 1xdxA7 GLU 37 HA -0.22 0.07 0.45 -0.75 4.29 3.84 1xdxA7 GLU 37 HB2 -0.21 0.06 0.15 -0.04 2.09 2.05 1xdxA7 GLU 37 HB3 -0.17 0.03 0.12 -0.04 1.99 1.93 1xdxA7 GLU 37 HG2 -0.09 0.06 -0.02 -0.04 2.34 2.25 1xdxA7 GLU 37 HG3 -0.11 -0.04 0.08 -0.04 2.34 2.23 1xdxA7 ALA 38 H -0.22 0.10 -0.27 -0.55 8.40 7.47 1xdxA7 ALA 38 HA -0.15 0.15 0.52 -0.75 4.34 4.11 1xdxA7 ALA 38 HB3 -0.11 0.03 0.07 -0.04 1.41 1.35 1xdxA7 LYS 39 H -0.46 0.42 -0.56 -0.55 8.42 7.27 1xdxA7 LYS 39 HA -0.34 0.14 0.92 -0.75 4.32 4.28 1xdxA7 LYS 39 HB2 -0.51 -0.04 0.09 -0.04 1.87 1.36 1xdxA7 LYS 39 HB3 -1.63 0.05 0.02 -0.04 1.79 0.19 1xdxA7 LYS 39 HG2 0.06 0.08 -0.03 -0.04 1.46 1.53 1xdxA7 LYS 39 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.37 1xdxA7 LYS 39 HD2 -0.04 0.05 -0.09 -0.04 1.69 1.58 1xdxA7 LYS 39 HD3 -0.16 0.00 -0.69 -0.04 1.68 0.79 1xdxA7 LYS 39 HE2 -0.12 -0.16 -0.15 -0.04 2.99 2.51 1xdxA7 LYS 39 HE3 -0.01 0.07 -0.07 -0.04 2.99 2.94 1xdxA7 VAL 40 H -0.63 0.27 0.09 -0.55 8.24 7.42 1xdxA7 VAL 40 HA -0.88 0.07 0.36 -0.75 4.13 2.93 1xdxA7 VAL 40 HB -0.06 -0.01 0.03 -0.04 2.12 2.04 1xdxA7 VAL 40 HG13 -0.11 0.03 -0.06 -0.04 0.97 0.79 1xdxA7 VAL 40 HG23 -0.15 -0.06 0.11 -0.04 0.95 0.82 1xdxA7 SER 41 H -0.21 0.07 -0.46 -0.55 8.46 7.31 1xdxA7 SER 41 HA 0.01 0.18 0.85 -0.75 4.49 4.79 1xdxA7 SER 41 HB2 -0.05 0.01 -0.02 -0.04 3.95 3.85 1xdxA7 SER 41 HB3 -0.05 0.05 -0.03 -0.04 3.93 3.85 1xdxA7 GLN 42 H -0.14 -0.01 -0.17 -0.55 8.47 7.60 1xdxA7 GLN 42 HA 0.00 0.09 0.48 -0.75 4.36 4.18 1xdxA7 GLN 42 HB2 -0.09 0.01 0.22 -0.04 2.15 2.25 1xdxA7 GLN 42 HB3 -0.01 0.01 0.13 -0.04 2.02 2.11 1xdxA7 GLN 42 HG2 -0.11 0.06 0.13 -0.04 2.40 2.44 1xdxA7 GLN 42 HG3 -0.06 0.05 0.14 -0.04 2.39 2.49 1xdxA7 GLN 42 HE21 -0.04 0.01 -0.04 -0.04 6.97 6.87 1xdxA7 GLN 42 HE22 -0.06 0.03 0.00 -0.04 7.69 7.62 1xdxA7 TRP 43 H 0.01 0.76 -0.13 -0.55 7.97 8.06 1xdxA7 TRP 43 HA -0.01 0.11 0.39 -0.75 4.62 4.36 1xdxA7 TRP 43 HB2 -0.02 -0.01 0.01 -0.04 3.23 3.18 1xdxA7 TRP 43 HB3 -0.05 0.00 -0.09 -0.04 3.23 3.06 1xdxA7 TRP 43 HD1 0.00 -0.05 0.06 -0.04 7.22 7.19 1xdxA7 TRP 43 HE1 0.02 0.01 -0.06 -0.04 10.20 10.13 1xdxA7 TRP 43 HE3 0.01 0.06 -0.00 -0.04 7.59 7.61 1xdxA7 TRP 43 HZ2 0.12 0.25 -0.09 -0.04 7.44 7.68 1xdxA7 TRP 43 HZ3 0.01 -0.05 -0.05 -0.04 7.13 7.00 1xdxA7 TRP 43 HH2 0.22 -0.09 -0.02 -0.04 7.19 7.26 1xdxA7 THR 44 H 0.23 0.23 -0.27 -0.55 8.28 7.92 1xdxA7 THR 44 HA -0.02 0.04 0.25 -0.75 4.39 3.90 1xdxA7 THR 44 HB 0.06 0.03 0.00 -0.04 4.32 4.37 1xdxA7 THR 44 HG23 0.04 0.04 -0.13 -0.04 1.22 1.13 1xdxA7 SER 45 H 0.07 0.26 -0.82 -0.55 8.46 7.42 1xdxA7 SER 45 HA 0.01 0.05 0.51 -0.75 4.49 4.31 1xdxA7 SER 45 HB2 0.01 -0.04 0.10 -0.04 3.95 3.97 1xdxA7 SER 45 HB3 0.02 0.07 0.15 -0.04 3.93 4.13 1xdxA7 SER 46 H 0.08 0.67 0.06 -0.55 8.46 8.72 1xdxA7 SER 46 HA 0.01 0.02 0.47 -0.75 4.49 4.23 1xdxA7 SER 46 HB2 0.14 0.14 0.22 -0.04 3.95 4.41 1xdxA7 SER 46 HB3 0.21 0.02 0.03 -0.04 3.93 4.16 1xdxA7 CYS 47 H 0.05 0.44 -0.30 -0.55 8.50 8.14 1xdxA7 CYS 47 HA 0.05 0.06 0.26 -0.75 4.58 4.19 1xdxA7 CYS 47 HB2 -0.13 -0.01 -0.10 -0.04 2.97 2.69 1xdxA7 CYS 47 HB3 -0.06 0.04 0.10 -0.04 2.97 3.02 1xdxA7 LEU 48 H -0.00 0.57 -0.27 -0.55 8.37 8.13 1xdxA7 LEU 48 HA 0.00 -0.01 0.35 -0.75 4.35 3.94 1xdxA7 LEU 48 HB2 -0.00 0.15 0.26 -0.04 1.64 2.01 1xdxA7 LEU 48 HB3 -0.00 -0.03 0.05 -0.04 1.64 1.62 1xdxA7 LEU 48 HG 0.01 0.19 0.01 -0.04 1.64 1.81 1xdxA7 LEU 48 HD13 -0.01 0.01 -0.21 -0.04 0.93 0.67 1xdxA7 LEU 48 HD23 0.00 -0.06 0.03 -0.04 0.89 0.82 1xdxA7 GLU 49 H -0.03 0.42 -0.38 -0.55 8.60 8.07 1xdxA7 GLU 49 HA -0.05 0.05 0.64 -0.75 4.29 4.17 1xdxA7 GLU 49 HB2 -0.09 0.05 0.13 -0.04 2.09 2.14 1xdxA7 GLU 49 HB3 -0.26 0.11 0.11 -0.04 1.99 1.90 1xdxA7 GLU 49 HG2 -0.13 -0.06 0.11 -0.04 2.34 2.21 1xdxA7 GLU 49 HG3 -0.07 -0.01 0.07 -0.04 2.34 2.28 1xdxA7 HIS 50 H -0.01 0.60 -0.15 -0.55 8.41 8.30 1xdxA7 HIS 50 HA -0.01 0.04 0.56 -0.75 4.63 4.46 1xdxA7 HIS 50 HB2 -0.04 0.03 0.12 -0.04 3.26 3.34 1xdxA7 HIS 50 HB3 -0.03 -0.05 0.14 -0.04 3.20 3.22 1xdxA7 HIS 50 HD2 -0.01 -0.02 0.00 -0.04 6.97 6.90 1xdxA7 HIS 50 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.65 1xdxA7 CYS 51 H 0.02 0.06 -0.74 -0.55 8.50 7.29 1xdxA7 CYS 51 HA 0.01 0.16 0.77 -0.75 4.58 4.76 1xdxA7 CYS 51 HB2 -0.00 0.16 -0.10 -0.04 2.97 2.98 1xdxA7 CYS 51 HB3 0.02 0.01 0.04 -0.04 2.97 3.01 1xdxA7 ILE 52 H 0.02 0.55 0.07 -0.55 8.25 8.34 1xdxA7 ILE 52 HA 0.11 0.06 0.42 -0.75 4.18 4.01 1xdxA7 ILE 52 HB 0.06 0.10 0.21 -0.04 1.89 2.21 1xdxA7 ILE 52 HG12 0.20 0.01 0.05 -0.04 1.49 1.72 1xdxA7 ILE 52 HG13 0.05 -0.01 0.03 -0.04 1.21 1.24 1xdxA7 ILE 52 HG23 0.00 -0.03 0.18 -0.04 0.93 1.04 1xdxA7 ILE 52 HD13 0.11 -0.00 -0.18 -0.04 0.88 0.76 1xdxA7 LYS 53 H -0.00 0.50 -0.05 -0.55 8.42 8.31 1xdxA7 LYS 53 HA 0.01 0.04 0.37 -0.75 4.32 3.99 1xdxA7 LYS 53 HB2 -0.02 0.22 0.19 -0.04 1.87 2.22 1xdxA7 LYS 53 HB3 0.00 -0.02 -0.06 -0.04 1.79 1.67 1xdxA7 LYS 53 HG2 -0.06 -0.02 0.03 -0.04 1.46 1.37 1xdxA7 LYS 53 HG3 -0.02 -0.04 0.05 -0.04 1.46 1.41 1xdxA7 LYS 53 HD2 -0.03 0.11 0.20 -0.04 1.69 1.93 1xdxA7 LYS 53 HD3 -0.06 -0.05 0.07 -0.04 1.68 1.59 1xdxA7 LYS 53 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 1xdxA7 LYS 53 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.86 1xdxA7 ARG 54 H -0.00 0.13 -0.75 -0.55 8.46 7.28 1xdxA7 ARG 54 HA -0.01 0.07 0.42 -0.75 4.34 4.06 1xdxA7 ARG 54 HB2 -0.01 0.15 0.01 -0.04 1.90 2.01 1xdxA7 ARG 54 HB3 -0.04 -0.00 -0.06 -0.04 1.80 1.65 1xdxA7 ARG 54 HG2 0.02 0.00 -0.00 -0.04 1.67 1.65 1xdxA7 ARG 54 HG3 -0.00 0.02 0.03 -0.04 1.67 1.68 1xdxA7 ARG 54 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1xdxA7 ARG 54 HD3 -0.02 -0.05 0.05 -0.04 3.22 3.16 1xdxA7 LEU 55 H -0.13 0.52 -0.15 -0.55 8.37 8.06 1xdxA7 LEU 55 HA -0.30 0.03 0.34 -0.75 4.35 3.66 1xdxA7 LEU 55 HB2 -0.60 0.13 0.13 -0.04 1.64 1.26 1xdxA7 LEU 55 HB3 -2.14 -0.02 -0.04 -0.04 1.64 -0.60 1xdxA7 LEU 55 HG -0.23 0.25 0.05 -0.04 1.64 1.67 1xdxA7 LEU 55 HD13 -0.27 -0.04 -0.17 -0.04 0.93 0.41 1xdxA7 LEU 55 HD23 -0.29 -0.02 -0.07 -0.04 0.89 0.47 1xdxA7 THR 56 H -0.02 0.34 -0.55 -0.55 8.28 7.50 1xdxA7 THR 56 HA 0.09 0.07 0.54 -0.75 4.39 4.34 1xdxA7 THR 56 HB 0.02 -0.05 0.07 -0.04 4.32 4.31 1xdxA7 THR 56 HG23 0.13 -0.05 -0.02 -0.04 1.22 1.24 1xdxA7 ALA 57 H -0.02 0.32 -0.20 -0.55 8.40 7.95 1xdxA7 ALA 57 HA -0.00 0.02 0.44 -0.75 4.34 4.04 1xdxA7 ALA 57 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 1xdxA7 LEU 58 H -0.05 0.39 -0.26 -0.55 8.37 7.90 1xdxA7 LEU 58 HA -0.01 0.06 0.56 -0.75 4.35 4.21 1xdxA7 LEU 58 HB2 -0.07 0.07 0.07 -0.04 1.64 1.66 1xdxA7 LEU 58 HB3 -0.04 0.02 -0.07 -0.04 1.64 1.51 1xdxA7 LEU 58 HG -0.02 -0.01 -0.05 -0.04 1.64 1.52 1xdxA7 LEU 58 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 1xdxA7 LEU 58 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1xdxA7 ASN 59 H -0.03 0.21 -0.34 -0.55 8.53 7.83 1xdxA7 ASN 59 HA 0.00 0.05 0.39 -0.75 4.76 4.44 1xdxA7 ASN 59 HB2 0.04 -0.13 0.14 -0.04 2.88 2.89 1xdxA7 ASN 59 HB3 -0.00 0.15 -0.03 -0.04 2.79 2.86 1xdxA7 ASN 59 HD21 0.06 -0.08 0.04 -0.04 7.03 7.02 1xdxA7 ASN 59 HD22 0.12 -0.11 0.19 -0.04 7.74 7.89 1xdxA7 LYS 60 H 0.01 0.16 -0.14 -0.55 8.42 7.89 1xdxA7 LYS 60 HA 0.14 -0.19 0.33 -0.75 4.32 3.85 1xdxA7 LYS 60 HB2 0.06 0.33 -0.39 -0.04 1.87 1.83 1xdxA7 LYS 60 HB3 0.03 -0.10 -0.02 -0.04 1.79 1.66 1xdxA7 LYS 60 HG2 0.07 -0.11 -0.03 -0.04 1.46 1.35 1xdxA7 LYS 60 HG3 0.09 0.04 0.11 -0.04 1.46 1.66 1xdxA7 LYS 60 HD2 0.04 0.07 -0.02 -0.04 1.69 1.74 1xdxA7 LYS 60 HD3 0.04 -0.09 -0.04 -0.04 1.68 1.55 1xdxA7 LYS 60 HE2 0.04 -0.07 -0.00 -0.04 2.99 2.92 1xdxA7 LYS 60 HE3 0.06 0.04 0.02 -0.04 2.99 3.07 1xdxA7 PRO 61 HA 0.15 0.10 0.22 -0.51 4.44 4.40 1xdxA7 PRO 61 HB2 0.23 0.09 -0.16 -0.04 2.28 2.41 1xdxA7 PRO 61 HB3 0.14 -0.02 0.02 -0.04 2.02 2.12 1xdxA7 PRO 61 HG2 0.12 -0.00 -0.10 -0.04 2.03 2.00 1xdxA7 PRO 61 HG3 0.08 0.03 -0.02 -0.04 2.03 2.08 1xdxA7 PRO 61 HD2 0.07 0.06 0.03 -0.04 3.68 3.79 1xdxA7 PRO 61 HD3 0.04 0.11 0.33 -0.04 3.65 4.09 1xdxA7 PHE 62 H 0.29 0.01 0.08 -0.55 8.34 8.17 1xdxA7 PHE 62 HA 0.16 0.27 0.76 -0.75 4.62 5.06 1xdxA7 PHE 62 HB2 0.05 -0.02 0.08 -0.04 3.15 3.22 1xdxA7 PHE 62 HB3 0.01 -0.06 0.13 -0.04 3.06 3.10 1xdxA7 PHE 62 HD2 0.01 0.01 -0.10 -0.04 7.28 7.17 1xdxA7 PHE 62 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 1xdxA7 PHE 62 HZ 0.02 -0.00 0.00 -0.04 7.32 7.29 1xdxA7 LYS 63 H 0.21 -0.09 0.21 -0.55 8.42 8.19 1xdxA7 LYS 63 HA -0.19 0.16 0.67 -0.75 4.32 4.21 1xdxA7 LYS 63 HB2 0.08 0.08 0.08 -0.04 1.87 2.07 1xdxA7 LYS 63 HB3 0.08 -0.05 0.07 -0.04 1.79 1.84 1xdxA7 LYS 63 HG2 0.04 -0.06 -0.19 -0.04 1.46 1.21 1xdxA7 LYS 63 HG3 -0.03 0.07 -0.03 -0.04 1.46 1.42 1xdxA7 LYS 63 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.60 1xdxA7 LYS 63 HD3 0.04 0.18 -0.04 -0.04 1.68 1.82 1xdxA7 LYS 63 HE2 0.06 -0.23 -0.22 -0.04 2.99 2.56 1xdxA7 LYS 63 HE3 0.06 -0.04 -0.13 -0.04 2.99 2.84 1xdxA7 TYR 64 H -0.67 0.32 0.19 -0.55 8.29 7.59 1xdxA7 TYR 64 HA 0.09 0.20 1.12 -0.75 4.56 5.22 1xdxA7 TYR 64 HB2 0.06 0.02 -0.18 -0.04 3.06 2.92 1xdxA7 TYR 64 HB3 0.06 -0.05 -0.17 -0.04 2.98 2.77 1xdxA7 TYR 64 HD2 0.01 -0.13 -0.47 -0.04 7.15 6.53 1xdxA7 TYR 64 HE2 -0.08 0.07 -0.02 -0.04 6.85 6.78 1xdxA7 VAL 65 H 0.26 0.71 0.35 -0.55 8.24 9.01 1xdxA7 VAL 65 HA 0.08 0.22 0.95 -0.75 4.13 4.62 1xdxA7 VAL 65 HB -0.03 -0.05 -0.06 -0.04 2.12 1.93 1xdxA7 VAL 65 HG13 -0.05 0.02 -0.00 -0.04 0.97 0.89 1xdxA7 VAL 65 HG23 0.10 0.04 -0.03 -0.04 0.95 1.03 1xdxA7 VAL 66 H 0.05 0.21 0.11 -0.55 8.24 8.06 1xdxA7 VAL 66 HA 0.11 0.22 1.04 -0.75 4.13 4.74 1xdxA7 VAL 66 HB 0.05 -0.01 0.19 -0.04 2.12 2.31 1xdxA7 VAL 66 HG13 0.04 0.01 -0.09 -0.04 0.97 0.89 1xdxA7 VAL 66 HG23 0.12 0.03 -0.32 -0.04 0.95 0.74 1xdxA7 THR 67 H 0.08 0.64 0.27 -0.55 8.28 8.72 1xdxA7 THR 67 HA 0.01 0.20 0.98 -0.75 4.39 4.82 1xdxA7 THR 67 HB -0.06 0.01 -0.06 -0.04 4.32 4.17 1xdxA7 THR 67 HG23 -0.07 0.04 -0.05 -0.04 1.22 1.10 1xdxA7 CYS 68 H 0.02 0.27 0.24 -0.55 8.50 8.48 1xdxA7 CYS 68 HA 0.07 0.22 0.94 -0.75 4.58 5.05 1xdxA7 CYS 68 HB2 -0.01 0.02 -0.12 -0.04 2.97 2.81 1xdxA7 CYS 68 HB3 0.00 -0.03 -0.08 -0.04 2.97 2.82 1xdxA7 ILE 69 H 0.08 0.84 0.33 -0.55 8.25 8.94 1xdxA7 ILE 69 HA 0.04 0.12 0.97 -0.75 4.18 4.57 1xdxA7 ILE 69 HB 0.07 -0.02 0.14 -0.04 1.89 2.04 1xdxA7 ILE 69 HG12 0.04 -0.00 -0.06 -0.04 1.49 1.43 1xdxA7 ILE 69 HG13 0.04 0.09 -0.03 -0.04 1.21 1.26 1xdxA7 ILE 69 HG23 0.05 0.00 -0.08 -0.04 0.93 0.86 1xdxA7 ILE 69 HD13 0.05 0.03 -0.30 -0.04 0.88 0.62 1xdxA7 ILE 70 H 0.05 0.14 0.16 -0.55 8.25 8.04 1xdxA7 ILE 70 HA 0.09 0.09 0.73 -0.75 4.18 4.34 1xdxA7 ILE 70 HB 0.07 0.00 0.02 -0.04 1.89 1.93 1xdxA7 ILE 70 HG12 0.02 0.01 0.06 -0.04 1.49 1.54 1xdxA7 ILE 70 HG13 0.03 -0.01 0.15 -0.04 1.21 1.33 1xdxA7 ILE 70 HG23 0.08 -0.01 0.05 -0.04 0.93 1.01 1xdxA7 ILE 70 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 1xdxA7 MET 71 H 0.09 0.67 0.35 -0.55 8.47 9.04 1xdxA7 MET 71 HA 0.05 0.16 0.98 -0.75 4.52 4.96 1xdxA7 MET 71 HB2 0.18 -0.02 0.01 -0.04 2.15 2.28 1xdxA7 MET 71 HB3 0.09 -0.03 0.21 -0.04 2.03 2.26 1xdxA7 MET 71 HG2 0.08 0.06 0.08 -0.04 2.63 2.81 1xdxA7 MET 71 HG3 0.11 -0.01 -0.12 -0.04 2.56 2.50 1xdxA7 MET 71 HE3 0.19 0.01 0.06 -0.04 2.10 2.32 1xdxA7 GLN 72 H 0.01 0.17 0.02 -0.55 8.47 8.12 1xdxA7 GLN 72 HA -0.02 -0.03 0.39 -0.75 4.36 3.95 1xdxA7 GLN 72 HB2 0.00 0.02 0.09 -0.04 2.15 2.22 1xdxA7 GLN 72 HB3 -0.01 0.08 -0.12 -0.04 2.02 1.93 1xdxA7 GLN 72 HG2 0.02 0.03 0.01 -0.04 2.40 2.42 1xdxA7 GLN 72 HG3 0.02 -0.05 0.06 -0.04 2.39 2.39 1xdxA7 GLN 72 HE21 -0.00 -0.05 0.02 -0.04 6.97 6.90 1xdxA7 GLN 72 HE22 -0.01 0.02 0.01 -0.04 7.69 7.66 1xdxA7 LYS 73 H -0.04 0.04 0.12 -0.55 8.42 7.99 1xdxA7 LYS 73 HA -0.21 0.18 0.33 -0.75 4.32 3.88 1xdxA7 LYS 73 HB2 -0.09 -0.09 0.07 -0.04 1.87 1.72 1xdxA7 LYS 73 HB3 -0.02 -0.01 0.20 -0.04 1.79 1.93 1xdxA7 LYS 73 HG2 -0.09 0.10 -0.07 -0.04 1.46 1.36 1xdxA7 LYS 73 HG3 -0.06 -0.06 -0.01 -0.04 1.46 1.29 1xdxA7 LYS 73 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 1xdxA7 LYS 73 HD3 -0.00 -0.03 0.06 -0.04 1.68 1.68 1xdxA7 LYS 73 HE2 -0.03 0.04 -0.54 -0.04 2.99 2.42 1xdxA7 LYS 73 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.89 1xdxA7 ASN 74 H -0.10 0.40 0.28 -0.55 8.53 8.56 1xdxA7 ASN 74 HA -0.01 -0.01 0.46 -0.75 4.76 4.44 1xdxA7 ASN 74 HB2 0.00 -0.00 -0.07 -0.04 2.88 2.77 1xdxA7 ASN 74 HB3 -0.01 0.13 -0.21 -0.04 2.79 2.66 1xdxA7 ASN 74 HD21 0.01 0.02 -0.22 -0.04 7.03 6.80 1xdxA7 ASN 74 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.63 1xdxA7 GLY 75 H 0.01 0.13 0.07 -0.55 8.43 8.10 1xdxA7 GLY 75 HA2 0.06 0.07 0.46 -0.51 4.01 4.08 1xdxA7 GLY 75 HA3 0.04 0.02 0.38 -0.51 4.01 3.94 1xdxA7 ALA 76 H 0.05 0.35 0.38 -0.55 8.40 8.63 1xdxA7 ALA 76 HA 0.04 0.11 0.82 -0.75 4.34 4.56 1xdxA7 ALA 76 HB3 0.03 0.00 -0.12 -0.04 1.41 1.29 1xdxA7 GLY 77 H 0.06 0.14 0.10 -0.55 8.43 8.18 1xdxA7 GLY 77 HA2 0.10 0.04 0.43 -0.51 4.01 4.07 1xdxA7 GLY 77 HA3 0.11 0.02 0.34 -0.51 4.01 3.97 1xdxA7 LEU 78 H 0.04 0.20 0.24 -0.55 8.37 8.31 1xdxA7 LEU 78 HA 0.07 0.16 0.93 -0.75 4.35 4.76 1xdxA7 LEU 78 HB2 0.05 0.06 -0.01 -0.04 1.64 1.69 1xdxA7 LEU 78 HB3 0.02 -0.01 0.21 -0.04 1.64 1.81 1xdxA7 LEU 78 HG 0.02 -0.02 -0.31 -0.04 1.64 1.29 1xdxA7 LEU 78 HD13 0.04 0.01 -0.03 -0.04 0.93 0.91 1xdxA7 LEU 78 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 1xdxA7 HIS 79 H 0.15 0.26 0.09 -0.55 8.41 8.36 1xdxA7 HIS 79 HA 0.04 0.17 0.96 -0.75 4.63 5.04 1xdxA7 HIS 79 HB2 0.03 -0.01 0.01 -0.04 3.26 3.25 1xdxA7 HIS 79 HB3 0.03 0.06 -0.08 -0.04 3.20 3.17 1xdxA7 HIS 79 HD2 0.02 0.02 0.01 -0.04 6.97 6.98 1xdxA7 HIS 79 HE1 0.02 -0.02 -0.07 -0.04 7.75 7.64 1xdxA7 THR 80 H 0.07 0.17 0.14 -0.55 8.28 8.12 1xdxA7 THR 80 HA 0.07 0.20 0.90 -0.75 4.39 4.81 1xdxA7 THR 80 HB 0.06 -0.01 -0.02 -0.04 4.32 4.31 1xdxA7 THR 80 HG23 0.06 -0.02 -0.03 -0.04 1.22 1.19 1xdxA7 ALA 81 H 0.06 0.22 0.16 -0.55 8.40 8.30 1xdxA7 ALA 81 HA 0.07 0.18 0.90 -0.75 4.34 4.74 1xdxA7 ALA 81 HB3 0.05 0.01 -0.04 -0.04 1.41 1.39 1xdxA7 ALA 82 H 0.07 0.23 0.06 -0.55 8.40 8.21 1xdxA7 ALA 82 HA 0.07 0.08 0.60 -0.75 4.34 4.34 1xdxA7 ALA 82 HB3 0.10 0.02 -0.15 -0.04 1.41 1.33 1xdxA7 SER 83 H 0.08 0.23 0.07 -0.55 8.46 8.29 1xdxA7 SER 83 HA 0.09 0.18 0.97 -0.75 4.49 4.97 1xdxA7 SER 83 HB2 0.07 -0.03 -0.05 -0.04 3.95 3.90 1xdxA7 SER 83 HB3 0.09 -0.01 0.11 -0.04 3.93 4.08 1xdxA7 CYS 84 H 0.12 0.19 0.13 -0.55 8.50 8.39 1xdxA7 CYS 84 HA 0.18 0.14 0.90 -0.75 4.58 5.05 1xdxA7 CYS 84 HB2 0.15 0.09 0.02 -0.04 2.97 3.19 1xdxA7 CYS 84 HB3 0.18 -0.03 0.04 -0.04 2.97 3.12 1xdxA7 TRP 85 H 0.36 0.07 0.09 -0.55 7.97 7.94 1xdxA7 TRP 85 HA 0.14 0.12 0.45 -0.75 4.62 4.59 1xdxA7 TRP 85 HB2 0.07 0.00 0.14 -0.04 3.23 3.40 1xdxA7 TRP 85 HB3 0.11 0.10 0.13 -0.04 3.23 3.53 1xdxA7 TRP 85 HD1 0.02 0.02 -0.03 -0.04 7.22 7.19 1xdxA7 TRP 85 HE1 -0.07 0.01 0.01 -0.04 10.20 10.11 1xdxA7 TRP 85 HE3 0.09 0.13 0.12 -0.04 7.59 7.89 1xdxA7 TRP 85 HZ2 -0.14 0.01 0.02 -0.04 7.44 7.29 1xdxA7 TRP 85 HZ3 0.00 0.01 0.04 -0.04 7.13 7.15 1xdxA7 TRP 85 HH2 -0.11 0.01 0.02 -0.04 7.19 7.07 1xdxA7 TRP 86 H 0.08 0.10 0.14 -0.55 7.97 7.74 1xdxA7 TRP 86 HA -0.08 0.15 0.65 -0.75 4.62 4.59 1xdxA7 TRP 86 HB2 -0.49 -0.01 0.16 -0.04 3.23 2.84 1xdxA7 TRP 86 HB3 -0.13 -0.02 -0.02 -0.04 3.23 3.02 1xdxA7 TRP 86 HD1 -0.32 0.03 -0.27 -0.04 7.22 6.62 1xdxA7 TRP 86 HE1 -0.21 0.03 -0.03 -0.04 10.20 9.95 1xdxA7 TRP 86 HE3 -0.14 -0.02 -0.01 -0.04 7.59 7.38 1xdxA7 TRP 86 HZ2 -0.12 0.02 -0.01 -0.04 7.44 7.28 1xdxA7 TRP 86 HZ3 -0.08 0.00 -0.00 -0.04 7.13 7.01 1xdxA7 TRP 86 HH2 -0.09 0.01 -0.00 -0.04 7.19 7.07 1xdxA7 ASP 87 H 0.02 0.20 -0.00 -0.55 8.40 8.07 1xdxA7 ASP 87 HA 0.13 -0.02 0.41 -0.75 4.63 4.40 1xdxA7 ASP 87 HB2 0.21 0.18 -0.47 -0.04 2.71 2.60 1xdxA7 ASP 87 HB3 0.12 0.03 0.02 -0.04 2.70 2.82 1xdxA7 SER 88 H 0.01 0.16 0.12 -0.55 8.46 8.21 1xdxA7 SER 88 HA -0.05 0.19 0.55 -0.75 4.49 4.43 1xdxA7 SER 88 HB2 -0.10 0.02 0.08 -0.04 3.95 3.91 1xdxA7 SER 88 HB3 -0.03 -0.02 0.10 -0.04 3.93 3.94 1xdxA7 THR 89 H 0.04 -0.01 -0.07 -0.55 8.28 7.70 1xdxA7 THR 89 HA 0.03 0.14 0.52 -0.75 4.39 4.33 1xdxA7 THR 89 HB 0.04 0.01 0.12 -0.04 4.32 4.44 1xdxA7 THR 89 HG23 0.07 -0.01 -0.01 -0.04 1.22 1.22 1xdxA7 THR 90 H 0.07 0.05 -0.30 -0.55 8.28 7.55 1xdxA7 THR 90 HA 0.09 0.01 0.43 -0.75 4.39 4.16 1xdxA7 THR 90 HB 0.14 -0.01 0.07 -0.04 4.32 4.48 1xdxA7 THR 90 HG23 0.10 0.00 -0.08 -0.04 1.22 1.20 1xdxA7 ASP 91 H 0.04 0.53 -0.05 -0.55 8.40 8.37 1xdxA7 ASP 91 HA -0.02 0.09 0.91 -0.75 4.63 4.87 1xdxA7 ASP 91 HB2 -0.01 0.10 -0.06 -0.04 2.71 2.69 1xdxA7 ASP 91 HB3 -0.00 0.03 0.21 -0.04 2.70 2.90 1xdxA7 GLY 92 H -0.11 -0.01 0.02 -0.55 8.43 7.78 1xdxA7 GLY 92 HA2 -0.05 0.16 0.58 -0.51 4.01 4.19 1xdxA7 GLY 92 HA3 -0.03 -0.06 0.21 -0.51 4.01 3.63 1xdxA7 SER 93 H -0.52 -0.02 0.06 -0.55 8.46 7.44 1xdxA7 SER 93 HA -1.85 -0.01 0.22 -0.75 4.49 2.10 1xdxA7 SER 93 HB2 -0.88 0.02 -0.02 -0.04 3.95 3.03 1xdxA7 SER 93 HB3 -1.17 -0.00 0.10 -0.04 3.93 2.82 1xdxA7 ARG 94 H -0.19 0.44 0.17 -0.55 8.46 8.34 1xdxA7 ARG 94 HA -0.07 0.06 0.99 -0.75 4.34 4.56 1xdxA7 ARG 94 HB2 -0.03 0.13 0.29 -0.04 1.90 2.24 1xdxA7 ARG 94 HB3 -0.01 0.03 0.10 -0.04 1.80 1.87 1xdxA7 ARG 94 HG2 -0.02 -0.19 0.06 -0.04 1.67 1.48 1xdxA7 ARG 94 HG3 -0.06 0.07 -0.08 -0.04 1.67 1.55 1xdxA7 ARG 94 HD2 -0.03 0.09 0.06 -0.04 3.22 3.30 1xdxA7 ARG 94 HD3 -0.01 0.07 -0.20 -0.04 3.22 3.04 1xdxA7 THR 95 H 0.00 0.12 0.07 -0.55 8.28 7.92 1xdxA7 THR 95 HA 0.13 0.10 0.84 -0.75 4.39 4.71 1xdxA7 THR 95 HB 0.10 -0.03 -0.07 -0.04 4.32 4.27 1xdxA7 THR 95 HG23 0.03 -0.01 -0.19 -0.04 1.22 1.01 1xdxA7 VAL 96 H 0.19 0.38 0.11 -0.55 8.24 8.37 1xdxA7 VAL 96 HA -0.20 0.17 1.01 -0.75 4.13 4.36 1xdxA7 VAL 96 HB -0.01 0.08 0.20 -0.04 2.12 2.36 1xdxA7 VAL 96 HG13 -1.64 -0.05 -0.11 -0.04 0.97 -0.88 1xdxA7 VAL 96 HG23 -0.19 0.03 -0.11 -0.04 0.95 0.64 1xdxA7 ARG 97 H -0.24 0.06 0.27 -0.55 8.46 7.99 1xdxA7 ARG 97 HA 0.17 0.09 0.97 -0.75 4.34 4.82 1xdxA7 ARG 97 HB2 -0.02 -0.05 0.03 -0.04 1.90 1.81 1xdxA7 ARG 97 HB3 -0.12 0.36 0.21 -0.04 1.80 2.22 1xdxA7 ARG 97 HG2 -0.11 -0.02 -0.08 -0.04 1.67 1.41 1xdxA7 ARG 97 HG3 0.03 0.08 -0.23 -0.04 1.67 1.51 1xdxA7 ARG 97 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.13 1xdxA7 ARG 97 HD3 0.08 -0.05 -0.07 -0.04 3.22 3.13 1xdxA7 TRP 98 H 0.51 0.74 0.34 -0.55 7.97 9.02 1xdxA7 TRP 98 HA -0.04 0.10 0.83 -0.75 4.62 4.76 1xdxA7 TRP 98 HB2 0.00 0.16 0.23 -0.04 3.23 3.58 1xdxA7 TRP 98 HB3 -0.03 -0.03 -0.01 -0.04 3.23 3.13 1xdxA7 TRP 98 HD1 -0.06 0.00 -0.03 -0.04 7.22 7.09 1xdxA7 TRP 98 HE1 -0.06 -0.00 0.04 -0.04 10.20 10.14 1xdxA7 TRP 98 HE3 -0.00 0.20 0.21 -0.04 7.59 7.96 1xdxA7 TRP 98 HZ2 -0.04 -0.05 -0.28 -0.04 7.44 7.03 1xdxA7 TRP 98 HZ3 0.00 0.19 0.36 -0.04 7.13 7.63 1xdxA7 TRP 98 HH2 -0.02 0.05 -0.03 -0.04 7.19 7.15 1xdxA7 GLU 99 H 0.11 0.15 0.29 -0.55 8.60 8.60 1xdxA7 GLU 99 HA 0.22 0.19 0.84 -0.75 4.29 4.79 1xdxA7 GLU 99 HB2 -0.04 -0.25 0.02 -0.04 2.09 1.77 1xdxA7 GLU 99 HB3 0.04 0.17 -0.10 -0.04 1.99 2.05 1xdxA7 GLU 99 HG2 -0.39 0.07 -0.10 -0.04 2.34 1.88 1xdxA7 GLU 99 HG3 0.07 0.12 0.09 -0.04 2.34 2.57 1xdxA7 ASN 100 H 0.14 0.24 0.14 -0.55 8.53 8.51 1xdxA7 ASN 100 HA 0.03 0.22 0.84 -0.75 4.76 5.10 1xdxA7 ASN 100 HB2 -0.02 0.04 -0.02 -0.04 2.88 2.84 1xdxA7 ASN 100 HB3 -0.02 0.06 -0.03 -0.04 2.79 2.75 1xdxA7 ASN 100 HD21 0.02 -0.02 -0.12 -0.04 7.03 6.87 1xdxA7 ASN 100 HD22 0.03 -0.00 -0.05 -0.04 7.74 7.67 1xdxA7 LYS 101 H 0.05 -0.09 0.19 -0.55 8.42 8.01 1xdxA7 LYS 101 HA 0.05 0.42 0.70 -0.75 4.32 4.74 1xdxA7 LYS 101 HB2 0.01 0.02 -0.13 -0.04 1.87 1.73 1xdxA7 LYS 101 HB3 0.01 0.10 -0.04 -0.04 1.79 1.82 1xdxA7 LYS 101 HG2 -0.01 0.08 -0.09 -0.04 1.46 1.40 1xdxA7 LYS 101 HG3 -0.02 -0.18 -0.05 -0.04 1.46 1.17 1xdxA7 LYS 101 HD2 -0.03 0.14 -0.19 -0.04 1.69 1.56 1xdxA7 LYS 101 HD3 -0.02 0.06 -0.05 -0.04 1.68 1.64 1xdxA7 LYS 101 HE2 -0.14 0.06 0.05 -0.04 2.99 2.92 1xdxA7 LYS 101 HE3 -0.15 -0.37 0.18 -0.04 2.99 2.61 1xdxA7 SER 102 H -0.03 -0.15 0.23 -0.55 8.46 7.97 1xdxA7 SER 102 HA -0.02 0.30 0.92 -0.75 4.49 4.94 1xdxA7 SER 102 HB2 -0.07 0.04 0.06 -0.04 3.95 3.93 1xdxA7 SER 102 HB3 -0.04 0.03 -0.10 -0.04 3.93 3.78 1xdxA7 MET 103 H -0.16 -0.08 0.23 -0.55 8.47 7.91 1xdxA7 MET 103 HA -0.37 0.26 0.65 -0.75 4.52 4.30 1xdxA7 MET 103 HB2 -0.21 -0.07 0.14 -0.04 2.15 1.98 1xdxA7 MET 103 HB3 -0.05 -0.04 0.06 -0.04 2.03 1.96 1xdxA7 MET 103 HG2 0.04 0.16 -0.05 -0.04 2.63 2.74 1xdxA7 MET 103 HG3 -0.06 -0.02 0.07 -0.04 2.56 2.51 1xdxA7 MET 103 HE3 0.10 -0.05 0.03 -0.04 2.10 2.14 1xdxA7 TYR 104 H -0.15 0.66 0.36 -0.55 8.29 8.61 1xdxA7 TYR 104 HA 0.07 0.22 1.05 -0.75 4.56 5.14 1xdxA7 TYR 104 HB2 0.05 -0.03 0.09 -0.04 3.06 3.13 1xdxA7 TYR 104 HB3 0.06 0.04 0.11 -0.04 2.98 3.15 1xdxA7 TYR 104 HD2 0.02 0.03 -0.21 -0.04 7.15 6.96 1xdxA7 TYR 104 HE2 0.01 -0.04 -0.18 -0.04 6.85 6.60 1xdxA7 CYS 105 H 0.28 0.65 0.25 -0.55 8.50 9.14 1xdxA7 CYS 105 HA 0.16 0.14 0.91 -0.75 4.58 5.04 1xdxA7 CYS 105 HB2 0.12 -0.03 0.05 -0.04 2.97 3.08 1xdxA7 CYS 105 HB3 0.06 0.01 -0.06 -0.04 2.97 2.93 1xdxA7 ILE 106 H 0.15 0.63 0.27 -0.55 8.25 8.75 1xdxA7 ILE 106 HA 0.32 0.25 1.09 -0.75 4.18 5.09 1xdxA7 ILE 106 HB 0.12 -0.01 0.04 -0.04 1.89 2.00 1xdxA7 ILE 106 HG12 0.12 -0.07 -0.19 -0.04 1.49 1.30 1xdxA7 ILE 106 HG13 0.16 0.10 -0.27 -0.04 1.21 1.16 1xdxA7 ILE 106 HG23 0.10 -0.04 0.20 -0.04 0.93 1.14 1xdxA7 ILE 106 HD13 0.06 0.00 -0.14 -0.04 0.88 0.76 1xdxA7 CYS 107 H 0.66 0.75 0.44 -0.55 8.50 9.80 1xdxA7 CYS 107 HA 0.11 0.12 1.20 -0.75 4.58 5.26 1xdxA7 CYS 107 HB2 -0.03 0.00 0.07 -0.04 2.97 2.97 1xdxA7 CYS 107 HB3 -0.11 0.04 -0.03 -0.04 2.97 2.83 1xdxA7 THR 108 H 0.15 0.70 0.38 -0.55 8.28 8.97 1xdxA7 THR 108 HA 0.20 0.28 1.19 -0.75 4.39 5.31 1xdxA7 THR 108 HB 0.20 -0.07 -0.12 -0.04 4.32 4.29 1xdxA7 THR 108 HG23 0.30 -0.02 -0.16 -0.04 1.22 1.31 1xdxA7 VAL 109 H 0.16 0.76 0.33 -0.55 8.24 8.94 1xdxA7 VAL 109 HA 0.21 0.21 1.05 -0.75 4.13 4.84 1xdxA7 VAL 109 HB 0.09 -0.04 0.01 -0.04 2.12 2.15 1xdxA7 VAL 109 HG13 0.09 0.04 -0.03 -0.04 0.97 1.02 1xdxA7 VAL 109 HG23 0.13 0.03 -0.05 -0.04 0.95 1.02 1xdxA7 PHE 110 H 0.35 0.84 0.22 -0.55 8.34 9.20 1xdxA7 PHE 110 HA 0.06 0.07 0.55 -0.75 4.62 4.54 1xdxA7 PHE 110 HB2 0.07 0.02 0.12 -0.04 3.15 3.32 1xdxA7 PHE 110 HB3 0.07 -0.01 -0.02 -0.04 3.06 3.06 1xdxA7 PHE 110 HD2 0.06 0.01 -0.34 -0.04 7.28 6.97 1xdxA7 PHE 110 HE2 0.05 0.04 -0.14 -0.04 7.38 7.28 1xdxA7 PHE 110 HZ 0.05 0.05 -0.10 -0.04 7.32 7.27 1xdxA7 GLY 111 H 0.03 0.29 -0.12 -0.55 8.43 8.08 1xdxA7 GLY 111 HA2 0.18 0.13 0.62 -0.51 4.01 4.43 1xdxA7 GLY 111 HA3 0.08 0.07 0.34 -0.51 4.01 3.99 1xdxA7 LEU 112 H 0.17 0.46 0.29 -0.55 8.37 8.75 1xdxA7 LEU 112 HA 0.09 0.03 0.60 -0.75 4.35 4.31 1xdxA7 LEU 112 HB2 0.11 0.20 0.02 -0.04 1.64 1.94 1xdxA7 LEU 112 HB3 0.10 -0.06 -0.17 -0.04 1.64 1.47 1xdxA7 LEU 112 HG 0.15 -0.08 -0.13 -0.04 1.64 1.53 1xdxA7 LEU 112 HD13 0.26 0.07 -0.60 -0.04 0.93 0.62 1xdxA7 LEU 112 HD23 0.15 0.01 -0.14 -0.04 0.89 0.86 1xdxA7 ALA 113 H 0.06 0.57 0.36 -0.55 8.40 8.85 1xdxA7 ALA 113 HA 0.08 -0.01 0.46 -0.75 4.34 4.12 1xdxA7 ALA 113 HB3 0.04 0.00 0.29 -0.04 1.41 1.71 1xdxA7 ILE 114 H 0.13 0.33 0.42 -0.55 8.25 8.59 1xdxA7 ILE 114 HA 0.15 -0.11 0.28 -0.75 4.18 3.75 1xdxA7 ILE 114 HB 0.01 0.21 0.07 -0.04 1.89 2.15 1xdxA7 ILE 114 HG12 0.02 -0.01 0.02 -0.04 1.49 1.48 1xdxA7 ILE 114 HG13 0.06 -0.12 -0.29 -0.04 1.21 0.82 1xdxA7 ILE 114 HG23 -0.06 0.01 0.04 -0.04 0.93 0.88 1xdxA7 ILE 114 HD13 -0.07 0.02 -0.05 -0.04 0.88 0.75