============================================================================= 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 17.330 24.542 -11.602 -99.200 -91.000 TYR 35 0.840 20.622 -0.755 -2.235 -99.200 -91.000 TRP 43 1.040 19.459 4.146 5.648 -99.200 -91.000 TRP6 43 1.020 20.214 4.745 7.808 -99.200 -91.000 HIS 50 0.900 19.133 12.592 10.427 -99.200 -91.000 PHE 62 1.000 6.045 31.821 10.295 -99.200 -91.000 TYR 64 0.840 9.708 24.937 8.060 -99.200 -91.000 HIS 79 0.900 1.854 5.517 -12.313 -99.200 -91.000 TRP 85 1.040 -9.893 23.951 -1.784 -99.200 -91.000 TRP6 85 1.020 -10.314 26.175 -1.118 -99.200 -91.000 TRP 86 1.040 -6.975 26.683 -6.466 -99.200 -91.000 TRP6 86 1.020 -7.555 28.417 -7.955 -99.200 -91.000 TRP 98 1.040 19.272 12.312 -3.522 -99.200 -91.000 TRP6 98 1.020 21.144 12.953 -4.802 -99.200 -91.000 TYR 104 0.840 15.114 4.343 -10.596 -99.200 -91.000 PHE 110 1.000 4.445 19.419 -1.817 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xdxA8 MET 1 HA -0.01 -0.03 0.22 -0.75 4.52 3.95 1xdxA8 MET 1 HB2 -0.01 -0.04 0.05 -0.04 2.15 2.11 1xdxA8 MET 1 HB3 -0.01 -0.02 -0.10 -0.04 2.03 1.86 1xdxA8 MET 1 HG2 -0.02 -0.01 -0.00 -0.04 2.63 2.55 1xdxA8 MET 1 HG3 -0.02 0.00 0.04 -0.04 2.56 2.55 1xdxA8 MET 1 HE3 -0.02 0.00 0.01 -0.04 2.10 2.04 1xdxA8 GLU 2 H -0.00 0.14 0.04 -0.55 8.60 8.24 1xdxA8 GLU 2 HA 0.00 -0.06 0.40 -0.75 4.29 3.88 1xdxA8 GLU 2 HB2 0.00 -0.01 -0.19 -0.04 2.09 1.85 1xdxA8 GLU 2 HB3 0.00 0.15 0.21 -0.04 1.99 2.31 1xdxA8 GLU 2 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 1xdxA8 GLU 2 HG3 0.00 -0.02 0.00 -0.04 2.34 2.28 1xdxA8 GLY 3 H 0.01 0.13 0.01 -0.55 8.43 8.03 1xdxA8 GLY 3 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 1xdxA8 GLY 3 HA3 0.00 0.21 0.84 -0.51 4.01 4.55 1xdxA8 VAL 4 H -0.01 0.25 -0.35 -0.55 8.24 7.59 1xdxA8 VAL 4 HA -0.01 0.21 0.51 -0.75 4.13 4.09 1xdxA8 VAL 4 HB -0.02 -0.04 -0.01 -0.04 2.12 2.01 1xdxA8 VAL 4 HG13 -0.05 -0.05 -0.13 -0.04 0.97 0.70 1xdxA8 VAL 4 HG23 -0.03 0.00 -0.04 -0.04 0.95 0.84 1xdxA8 ASP 5 H 0.02 0.45 0.17 -0.55 8.40 8.50 1xdxA8 ASP 5 HA 0.04 0.19 0.90 -0.75 4.63 5.01 1xdxA8 ASP 5 HB2 0.04 0.08 -0.05 -0.04 2.71 2.74 1xdxA8 ASP 5 HB3 0.07 -0.08 0.00 -0.04 2.70 2.65 1xdxA8 PRO 6 HA 0.11 0.17 0.56 -0.51 4.44 4.77 1xdxA8 PRO 6 HB2 0.28 -0.01 0.05 -0.04 2.28 2.55 1xdxA8 PRO 6 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 1xdxA8 PRO 6 HG2 0.11 -0.01 0.16 -0.04 2.03 2.24 1xdxA8 PRO 6 HG3 0.05 0.05 0.08 -0.04 2.03 2.18 1xdxA8 PRO 6 HD2 0.05 0.09 0.23 -0.04 3.68 4.01 1xdxA8 PRO 6 HD3 0.03 0.19 -0.00 -0.04 3.65 3.82 1xdxA8 ALA 7 H 0.51 0.36 0.42 -0.55 8.40 9.14 1xdxA8 ALA 7 HA 0.43 -0.12 0.64 -0.75 4.34 4.54 1xdxA8 ALA 7 HB3 -0.16 0.03 -0.10 -0.04 1.41 1.14 1xdxA8 VAL 8 H 0.11 0.74 0.18 -0.55 8.24 8.71 1xdxA8 VAL 8 HA 0.04 0.03 0.32 -0.75 4.13 3.75 1xdxA8 VAL 8 HB 0.02 -0.00 0.07 -0.04 2.12 2.16 1xdxA8 VAL 8 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 1xdxA8 VAL 8 HG23 0.09 0.02 -0.57 -0.04 0.95 0.45 1xdxA8 GLU 9 H -0.00 0.81 0.17 -0.55 8.60 9.04 1xdxA8 GLU 9 HA -0.05 0.15 0.78 -0.75 4.29 4.42 1xdxA8 GLU 9 HB2 -0.07 -0.03 0.17 -0.04 2.09 2.12 1xdxA8 GLU 9 HB3 -0.06 -0.01 0.03 -0.04 1.99 1.91 1xdxA8 GLU 9 HG2 -0.04 0.00 -0.14 -0.04 2.34 2.11 1xdxA8 GLU 9 HG3 -0.06 0.09 0.05 -0.04 2.34 2.38 1xdxA8 GLU 10 H -0.06 0.26 -0.18 -0.55 8.60 8.07 1xdxA8 GLU 10 HA -0.16 -0.03 0.45 -0.75 4.29 3.80 1xdxA8 GLU 10 HB2 -0.08 -0.02 0.05 -0.04 2.09 2.00 1xdxA8 GLU 10 HB3 -0.05 -0.01 0.10 -0.04 1.99 1.99 1xdxA8 GLU 10 HG2 -0.11 0.04 0.03 -0.04 2.34 2.25 1xdxA8 GLU 10 HG3 -0.07 -0.06 -0.00 -0.04 2.34 2.17 1xdxA8 ALA 11 H -0.12 -0.17 0.38 -0.55 8.40 7.94 1xdxA8 ALA 11 HA -0.05 0.09 0.77 -0.75 4.34 4.39 1xdxA8 ALA 11 HB3 -0.05 0.01 -0.18 -0.04 1.41 1.14 1xdxA8 ALA 12 H -0.02 0.01 0.14 -0.55 8.40 7.98 1xdxA8 ALA 12 HA 0.00 -0.07 0.45 -0.75 4.34 3.97 1xdxA8 ALA 12 HB3 -0.04 0.01 0.12 -0.04 1.41 1.45 1xdxA8 PHE 13 H 0.08 0.08 0.15 -0.55 8.34 8.09 1xdxA8 PHE 13 HA -0.07 0.24 0.67 -0.75 4.62 4.71 1xdxA8 PHE 13 HB2 -0.06 0.01 -0.21 -0.04 3.15 2.85 1xdxA8 PHE 13 HB3 -0.05 -0.02 0.08 -0.04 3.06 3.02 1xdxA8 PHE 13 HD2 -0.05 0.09 0.05 -0.04 7.28 7.32 1xdxA8 PHE 13 HE2 -0.04 -0.00 0.01 -0.04 7.38 7.30 1xdxA8 PHE 13 HZ -0.03 -0.01 0.00 -0.04 7.32 7.24 1xdxA8 VAL 14 H -0.04 0.17 0.09 -0.55 8.24 7.90 1xdxA8 VAL 14 HA -0.11 0.18 0.96 -0.75 4.13 4.41 1xdxA8 VAL 14 HB -0.07 0.08 0.06 -0.04 2.12 2.16 1xdxA8 VAL 14 HG13 -0.06 0.02 0.06 -0.04 0.97 0.95 1xdxA8 VAL 14 HG23 -0.01 -0.01 -0.09 -0.04 0.95 0.80 1xdxA8 ALA 15 H -0.09 0.18 0.15 -0.55 8.40 8.09 1xdxA8 ALA 15 HA -0.07 0.04 0.40 -0.75 4.34 3.95 1xdxA8 ALA 15 HB3 -0.06 0.06 0.07 -0.04 1.41 1.44 1xdxA8 ASP 16 H -0.13 0.16 -0.02 -0.55 8.40 7.87 1xdxA8 ASP 16 HA -0.14 0.13 0.24 -0.75 4.63 4.11 1xdxA8 ASP 16 HB2 -0.12 0.02 -0.00 -0.04 2.71 2.57 1xdxA8 ASP 16 HB3 -0.14 0.06 0.01 -0.04 2.70 2.59 1xdxA8 ASP 17 H -0.08 0.03 -0.38 -0.55 8.40 7.42 1xdxA8 ASP 17 HA -0.06 0.11 0.34 -0.75 4.63 4.26 1xdxA8 ASP 17 HB2 -0.06 -0.07 0.04 -0.04 2.71 2.58 1xdxA8 ASP 17 HB3 -0.06 0.12 -0.07 -0.04 2.70 2.65 1xdxA8 VAL 18 H -0.06 0.17 -0.16 -0.55 8.24 7.64 1xdxA8 VAL 18 HA -0.06 0.12 0.55 -0.75 4.13 3.99 1xdxA8 VAL 18 HB -0.04 0.10 0.05 -0.04 2.12 2.19 1xdxA8 VAL 18 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 1xdxA8 VAL 18 HG23 -0.06 -0.00 -0.01 -0.04 0.95 0.83 1xdxA8 SER 19 H -0.07 0.44 -0.14 -0.55 8.46 8.15 1xdxA8 SER 19 HA -0.06 0.05 0.34 -0.75 4.49 4.06 1xdxA8 SER 19 HB2 -0.10 0.17 -0.06 -0.04 3.95 3.92 1xdxA8 SER 19 HB3 -0.10 0.01 -0.03 -0.04 3.93 3.76 1xdxA8 ASN 20 H -0.05 0.56 -0.28 -0.55 8.53 8.20 1xdxA8 ASN 20 HA -0.02 0.03 0.45 -0.75 4.76 4.46 1xdxA8 ASN 20 HB2 -0.01 -0.04 0.01 -0.04 2.88 2.80 1xdxA8 ASN 20 HB3 -0.04 0.02 0.07 -0.04 2.79 2.80 1xdxA8 ASN 20 HD21 -0.05 0.08 0.02 -0.04 7.03 7.04 1xdxA8 ASN 20 HD22 -0.05 -0.02 0.19 -0.04 7.74 7.82 1xdxA8 ILE 21 H -0.02 0.27 -0.27 -0.55 8.25 7.68 1xdxA8 ILE 21 HA 0.01 0.04 0.35 -0.75 4.18 3.82 1xdxA8 ILE 21 HB -0.02 0.09 0.17 -0.04 1.89 2.09 1xdxA8 ILE 21 HG12 -0.03 -0.04 0.01 -0.04 1.49 1.40 1xdxA8 ILE 21 HG13 -0.04 0.27 0.19 -0.04 1.21 1.60 1xdxA8 ILE 21 HG23 0.00 -0.00 -0.06 -0.04 0.93 0.82 1xdxA8 ILE 21 HD13 -0.08 -0.04 -0.11 -0.04 0.88 0.62 1xdxA8 ILE 22 H 0.01 0.54 -0.13 -0.55 8.25 8.12 1xdxA8 ILE 22 HA 0.08 0.04 0.33 -0.75 4.18 3.87 1xdxA8 ILE 22 HB 0.04 0.02 -0.00 -0.04 1.89 1.91 1xdxA8 ILE 22 HG12 0.06 0.06 -0.22 -0.04 1.49 1.35 1xdxA8 ILE 22 HG13 0.11 -0.06 -0.26 -0.04 1.21 0.96 1xdxA8 ILE 22 HG23 -0.01 0.06 0.02 -0.04 0.93 0.95 1xdxA8 ILE 22 HD13 0.10 -0.01 -0.15 -0.04 0.88 0.78 1xdxA8 LYS 23 H 0.04 0.47 -0.18 -0.55 8.42 8.19 1xdxA8 LYS 23 HA 0.49 -0.01 0.40 -0.75 4.32 4.44 1xdxA8 LYS 23 HB2 0.02 0.15 0.18 -0.04 1.87 2.19 1xdxA8 LYS 23 HB3 0.29 -0.04 -0.03 -0.04 1.79 1.97 1xdxA8 LYS 23 HG2 -1.04 -0.08 0.00 -0.04 1.46 0.30 1xdxA8 LYS 23 HG3 -0.27 0.03 0.05 -0.04 1.46 1.23 1xdxA8 LYS 23 HD2 -0.27 0.07 -0.02 -0.04 1.69 1.44 1xdxA8 LYS 23 HD3 -0.25 -0.01 -0.03 -0.04 1.68 1.36 1xdxA8 LYS 23 HE2 -0.83 -0.01 -0.03 -0.04 2.99 2.07 1xdxA8 LYS 23 HE3 -1.21 -0.06 -0.05 -0.04 2.99 1.64 1xdxA8 GLU 24 H 0.11 0.81 -0.08 -0.55 8.60 8.88 1xdxA8 GLU 24 HA 0.10 -0.04 0.34 -0.75 4.29 3.94 1xdxA8 GLU 24 HB2 0.04 0.19 0.16 -0.04 2.09 2.43 1xdxA8 GLU 24 HB3 0.02 -0.06 -0.03 -0.04 1.99 1.88 1xdxA8 GLU 24 HG2 0.06 -0.08 0.03 -0.04 2.34 2.30 1xdxA8 GLU 24 HG3 0.03 0.07 0.00 -0.04 2.34 2.40 1xdxA8 SER 25 H 0.09 0.46 -0.53 -0.55 8.46 7.94 1xdxA8 SER 25 HA -0.01 0.03 0.43 -0.75 4.49 4.18 1xdxA8 SER 25 HB2 0.10 0.17 0.15 -0.04 3.95 4.33 1xdxA8 SER 25 HB3 0.10 -0.16 -0.07 -0.04 3.93 3.75 1xdxA8 ILE 26 H 0.16 0.59 -0.07 -0.55 8.25 8.38 1xdxA8 ILE 26 HA -0.01 -0.04 0.28 -0.75 4.18 3.65 1xdxA8 ILE 26 HB 0.41 0.17 0.16 -0.04 1.89 2.59 1xdxA8 ILE 26 HG12 0.41 -0.03 -0.06 -0.04 1.49 1.77 1xdxA8 ILE 26 HG13 0.14 -0.08 -0.07 -0.04 1.21 1.16 1xdxA8 ILE 26 HG23 -0.49 -0.03 -0.18 -0.04 0.93 0.19 1xdxA8 ILE 26 HD13 0.24 -0.02 -0.07 -0.04 0.88 0.99 1xdxA8 ASP 27 H -0.01 0.62 -0.24 -0.55 8.40 8.22 1xdxA8 ASP 27 HA -0.33 -0.03 0.29 -0.75 4.63 3.82 1xdxA8 ASP 27 HB2 -0.07 -0.00 0.06 -0.04 2.71 2.65 1xdxA8 ASP 27 HB3 -0.06 0.26 0.08 -0.04 2.70 2.94 1xdxA8 ALA 28 H -0.14 0.38 -0.50 -0.55 8.40 7.60 1xdxA8 ALA 28 HA -0.22 0.09 0.64 -0.75 4.34 4.10 1xdxA8 ALA 28 HB3 -0.19 0.03 0.07 -0.04 1.41 1.28 1xdxA8 VAL 29 H -0.22 1.07 0.18 -0.55 8.24 8.73 1xdxA8 VAL 29 HA -0.51 0.04 0.37 -0.75 4.13 3.28 1xdxA8 VAL 29 HB -0.06 0.23 -0.10 -0.04 2.12 2.15 1xdxA8 VAL 29 HG13 0.14 -0.07 -0.21 -0.04 0.97 0.79 1xdxA8 VAL 29 HG23 0.11 -0.03 -0.25 -0.04 0.95 0.74 1xdxA8 LEU 30 H -0.42 0.19 -0.74 -0.55 8.37 6.85 1xdxA8 LEU 30 HA -0.87 0.13 0.86 -0.75 4.35 3.72 1xdxA8 LEU 30 HB2 -0.29 0.25 -0.06 -0.04 1.64 1.51 1xdxA8 LEU 30 HB3 -0.20 -0.08 -0.13 -0.04 1.64 1.19 1xdxA8 LEU 30 HG -0.06 -0.07 -0.14 -0.04 1.64 1.33 1xdxA8 LEU 30 HD13 0.11 0.03 -0.03 -0.04 0.93 1.00 1xdxA8 LEU 30 HD23 -0.06 0.08 -0.38 -0.04 0.89 0.49 1xdxA8 GLN 31 H -0.33 0.31 -0.13 -0.55 8.47 7.77 1xdxA8 GLN 31 HA -0.18 0.05 0.46 -0.75 4.36 3.94 1xdxA8 GLN 31 HB2 -0.21 -0.05 0.18 -0.04 2.15 2.02 1xdxA8 GLN 31 HB3 -0.19 0.10 0.13 -0.04 2.02 2.02 1xdxA8 GLN 31 HG2 -0.11 0.01 0.04 -0.04 2.40 2.29 1xdxA8 GLN 31 HG3 -0.12 -0.05 0.06 -0.04 2.39 2.23 1xdxA8 GLN 31 HE21 -0.13 -0.04 -0.01 -0.04 6.97 6.76 1xdxA8 GLN 31 HE22 -0.11 -0.03 -0.01 -0.04 7.69 7.51 1xdxA8 ASN 32 H -0.44 0.26 -0.31 -0.55 8.53 7.50 1xdxA8 ASN 32 HA -0.18 -0.01 0.32 -0.75 4.76 4.13 1xdxA8 ASN 32 HB2 -0.19 -0.08 -0.03 -0.04 2.88 2.53 1xdxA8 ASN 32 HB3 -0.41 0.19 0.11 -0.04 2.79 2.64 1xdxA8 ASN 32 HD21 -1.13 0.06 0.03 -0.04 7.03 5.95 1xdxA8 ASN 32 HD22 -3.82 0.18 -0.26 -0.04 7.74 3.80 1xdxA8 GLN 33 H -0.16 0.10 -0.87 -0.55 8.47 6.99 1xdxA8 GLN 33 HA 0.01 0.16 0.70 -0.75 4.36 4.47 1xdxA8 GLN 33 HB2 0.12 0.08 -0.18 -0.04 2.15 2.14 1xdxA8 GLN 33 HB3 0.24 -0.08 0.04 -0.04 2.02 2.18 1xdxA8 GLN 33 HG2 0.13 -0.09 -0.02 -0.04 2.40 2.38 1xdxA8 GLN 33 HG3 0.07 0.05 -0.16 -0.04 2.39 2.31 1xdxA8 GLN 33 HE21 0.04 0.07 0.05 -0.04 6.97 7.09 1xdxA8 GLN 33 HE22 0.04 -0.03 0.01 -0.04 7.69 7.67 1xdxA8 GLN 34 H 0.16 0.12 0.10 -0.55 8.47 8.31 1xdxA8 GLN 34 HA 0.06 0.24 0.76 -0.75 4.36 4.66 1xdxA8 GLN 34 HB2 0.06 0.01 -0.21 -0.04 2.15 1.97 1xdxA8 GLN 34 HB3 0.08 -0.02 -0.10 -0.04 2.02 1.94 1xdxA8 GLN 34 HG2 0.07 -0.07 0.18 -0.04 2.40 2.54 1xdxA8 GLN 34 HG3 0.04 0.08 0.03 -0.04 2.39 2.50 1xdxA8 GLN 34 HE21 0.03 -0.01 0.02 -0.04 6.97 6.96 1xdxA8 GLN 34 HE22 0.03 0.04 0.01 -0.04 7.69 7.73 1xdxA8 TYR 35 H 0.17 0.18 0.12 -0.55 8.29 8.20 1xdxA8 TYR 35 HA 0.09 0.14 0.69 -0.75 4.56 4.73 1xdxA8 TYR 35 HB2 0.00 0.06 0.05 -0.04 3.06 3.13 1xdxA8 TYR 35 HB3 0.01 0.02 0.19 -0.04 2.98 3.16 1xdxA8 TYR 35 HD2 0.03 0.06 -0.01 -0.04 7.15 7.19 1xdxA8 TYR 35 HE2 0.01 0.03 -0.05 -0.04 6.85 6.80 1xdxA8 SER 36 H 0.13 0.32 0.17 -0.55 8.46 8.53 1xdxA8 SER 36 HA -0.27 0.21 0.91 -0.75 4.49 4.57 1xdxA8 SER 36 HB2 0.03 0.12 -0.01 -0.04 3.95 4.04 1xdxA8 SER 36 HB3 -0.09 -0.18 -0.01 -0.04 3.93 3.61 1xdxA8 GLU 37 H -0.26 0.29 0.15 -0.55 8.60 8.23 1xdxA8 GLU 37 HA -0.08 0.09 0.45 -0.75 4.29 3.99 1xdxA8 GLU 37 HB2 -0.14 0.06 0.14 -0.04 2.09 2.11 1xdxA8 GLU 37 HB3 -0.10 0.03 0.12 -0.04 1.99 2.00 1xdxA8 GLU 37 HG2 -0.04 0.06 -0.07 -0.04 2.34 2.25 1xdxA8 GLU 37 HG3 -0.02 -0.05 0.04 -0.04 2.34 2.27 1xdxA8 ALA 38 H -0.10 0.12 -0.10 -0.55 8.40 7.77 1xdxA8 ALA 38 HA -0.08 0.12 0.39 -0.75 4.34 4.02 1xdxA8 ALA 38 HB3 -0.10 0.03 0.06 -0.04 1.41 1.37 1xdxA8 LYS 39 H -0.13 0.15 -0.55 -0.55 8.42 7.32 1xdxA8 LYS 39 HA -0.38 0.14 0.87 -0.75 4.32 4.20 1xdxA8 LYS 39 HB2 -0.26 -0.00 0.08 -0.04 1.87 1.65 1xdxA8 LYS 39 HB3 -1.35 0.06 0.06 -0.04 1.79 0.52 1xdxA8 LYS 39 HG2 -1.22 0.09 -0.01 -0.04 1.46 0.28 1xdxA8 LYS 39 HG3 -0.79 0.00 0.00 -0.04 1.46 0.64 1xdxA8 LYS 39 HD2 -0.30 0.07 -0.08 -0.04 1.69 1.33 1xdxA8 LYS 39 HD3 -0.25 -0.15 -0.27 -0.04 1.68 0.97 1xdxA8 LYS 39 HE2 -0.10 -0.10 -0.04 -0.04 2.99 2.71 1xdxA8 LYS 39 HE3 -0.08 0.08 -0.04 -0.04 2.99 2.90 1xdxA8 VAL 40 H -0.02 0.24 -0.05 -0.55 8.24 7.86 1xdxA8 VAL 40 HA 0.24 0.05 0.37 -0.75 4.13 4.04 1xdxA8 VAL 40 HB 0.04 0.19 0.29 -0.04 2.12 2.60 1xdxA8 VAL 40 HG13 0.11 -0.01 -0.15 -0.04 0.97 0.88 1xdxA8 VAL 40 HG23 0.22 0.02 -0.10 -0.04 0.95 1.05 1xdxA8 SER 41 H -0.00 0.14 -0.52 -0.55 8.46 7.54 1xdxA8 SER 41 HA 0.08 0.17 0.83 -0.75 4.49 4.81 1xdxA8 SER 41 HB2 -0.00 0.05 0.02 -0.04 3.95 3.98 1xdxA8 SER 41 HB3 0.03 0.03 0.03 -0.04 3.93 3.97 1xdxA8 GLN 42 H -0.08 0.06 -0.07 -0.55 8.47 7.84 1xdxA8 GLN 42 HA -0.03 0.09 0.52 -0.75 4.36 4.19 1xdxA8 GLN 42 HB2 -0.31 -0.01 0.27 -0.04 2.15 2.07 1xdxA8 GLN 42 HB3 -0.24 0.02 0.07 -0.04 2.02 1.82 1xdxA8 GLN 42 HG2 -0.15 0.04 0.09 -0.04 2.40 2.33 1xdxA8 GLN 42 HG3 -0.09 -0.00 0.08 -0.04 2.39 2.33 1xdxA8 GLN 42 HE21 -0.10 0.04 0.16 -0.04 6.97 7.03 1xdxA8 GLN 42 HE22 -0.06 -0.10 0.09 -0.04 7.69 7.58 1xdxA8 TRP 43 H 0.02 0.87 -0.03 -0.55 7.97 8.29 1xdxA8 TRP 43 HA 0.05 0.07 0.48 -0.75 4.62 4.46 1xdxA8 TRP 43 HB2 0.04 0.04 0.09 -0.04 3.23 3.35 1xdxA8 TRP 43 HB3 0.03 0.06 -0.09 -0.04 3.23 3.20 1xdxA8 TRP 43 HD1 0.04 -0.11 -0.09 -0.04 7.22 7.02 1xdxA8 TRP 43 HE1 0.01 0.01 0.05 -0.04 10.20 10.23 1xdxA8 TRP 43 HE3 0.05 -0.13 0.12 -0.04 7.59 7.59 1xdxA8 TRP 43 HZ2 0.00 -0.05 -0.06 -0.04 7.44 7.28 1xdxA8 TRP 43 HZ3 0.05 -0.03 -0.01 -0.04 7.13 7.10 1xdxA8 TRP 43 HH2 0.01 0.00 -0.06 -0.04 7.19 7.10 1xdxA8 THR 44 H 0.26 0.27 -0.27 -0.55 8.28 8.00 1xdxA8 THR 44 HA 0.18 0.03 0.25 -0.75 4.39 4.10 1xdxA8 THR 44 HB 0.16 0.08 0.04 -0.04 4.32 4.56 1xdxA8 THR 44 HG23 0.10 0.05 -0.09 -0.04 1.22 1.24 1xdxA8 SER 45 H 0.14 0.24 -0.84 -0.55 8.46 7.45 1xdxA8 SER 45 HA 0.08 0.05 0.51 -0.75 4.49 4.38 1xdxA8 SER 45 HB2 0.06 0.10 0.18 -0.04 3.95 4.25 1xdxA8 SER 45 HB3 0.06 0.02 0.04 -0.04 3.93 4.00 1xdxA8 SER 46 H 0.22 0.44 -0.04 -0.55 8.46 8.53 1xdxA8 SER 46 HA 0.14 0.01 0.47 -0.75 4.49 4.35 1xdxA8 SER 46 HB2 0.54 0.18 0.32 -0.04 3.95 4.95 1xdxA8 SER 46 HB3 0.51 -0.04 0.04 -0.04 3.93 4.40 1xdxA8 CYS 47 H 0.22 0.56 -0.26 -0.55 8.50 8.48 1xdxA8 CYS 47 HA 0.19 0.04 0.27 -0.75 4.58 4.34 1xdxA8 CYS 47 HB2 0.13 -0.03 -0.14 -0.04 2.97 2.89 1xdxA8 CYS 47 HB3 0.15 0.11 0.10 -0.04 2.97 3.29 1xdxA8 LEU 48 H 0.12 0.52 -0.32 -0.55 8.37 8.15 1xdxA8 LEU 48 HA 0.09 -0.02 0.34 -0.75 4.35 4.01 1xdxA8 LEU 48 HB2 0.08 0.19 0.27 -0.04 1.64 2.14 1xdxA8 LEU 48 HB3 0.06 -0.04 0.06 -0.04 1.64 1.68 1xdxA8 LEU 48 HG 0.06 0.25 0.01 -0.04 1.64 1.93 1xdxA8 LEU 48 HD13 0.09 0.00 -0.19 -0.04 0.93 0.80 1xdxA8 LEU 48 HD23 0.06 -0.05 0.04 -0.04 0.89 0.90 1xdxA8 GLU 49 H 0.06 0.42 -0.36 -0.55 8.60 8.18 1xdxA8 GLU 49 HA -0.00 0.05 0.64 -0.75 4.29 4.22 1xdxA8 GLU 49 HB2 -0.02 0.04 0.12 -0.04 2.09 2.19 1xdxA8 GLU 49 HB3 -0.17 0.11 0.11 -0.04 1.99 1.99 1xdxA8 GLU 49 HG2 -0.10 -0.07 0.10 -0.04 2.34 2.24 1xdxA8 GLU 49 HG3 -0.03 -0.01 0.07 -0.04 2.34 2.32 1xdxA8 HIS 50 H 0.09 0.63 -0.13 -0.55 8.41 8.45 1xdxA8 HIS 50 HA 0.03 0.04 0.55 -0.75 4.63 4.51 1xdxA8 HIS 50 HB2 0.04 0.03 0.11 -0.04 3.26 3.41 1xdxA8 HIS 50 HB3 0.02 -0.05 0.14 -0.04 3.20 3.27 1xdxA8 HIS 50 HD2 0.02 -0.01 -0.00 -0.04 6.97 6.93 1xdxA8 HIS 50 HE1 0.10 -0.03 -0.03 -0.04 7.75 7.74 1xdxA8 CYS 51 H 0.08 0.07 -0.73 -0.55 8.50 7.38 1xdxA8 CYS 51 HA 0.06 0.16 0.78 -0.75 4.58 4.82 1xdxA8 CYS 51 HB2 0.09 0.17 -0.12 -0.04 2.97 3.07 1xdxA8 CYS 51 HB3 0.08 0.01 0.02 -0.04 2.97 3.03 1xdxA8 ILE 52 H 0.06 0.51 0.05 -0.55 8.25 8.32 1xdxA8 ILE 52 HA 0.09 0.04 0.44 -0.75 4.18 4.00 1xdxA8 ILE 52 HB 0.07 0.10 0.20 -0.04 1.89 2.22 1xdxA8 ILE 52 HG12 0.14 -0.01 0.05 -0.04 1.49 1.62 1xdxA8 ILE 52 HG13 0.07 0.00 0.03 -0.04 1.21 1.26 1xdxA8 ILE 52 HG23 0.03 -0.02 0.18 -0.04 0.93 1.07 1xdxA8 ILE 52 HD13 0.09 -0.00 -0.19 -0.04 0.88 0.73 1xdxA8 LYS 53 H 0.02 0.51 -0.04 -0.55 8.42 8.36 1xdxA8 LYS 53 HA 0.03 0.04 0.36 -0.75 4.32 4.00 1xdxA8 LYS 53 HB2 -0.00 0.22 0.19 -0.04 1.87 2.23 1xdxA8 LYS 53 HB3 0.02 -0.02 -0.06 -0.04 1.79 1.69 1xdxA8 LYS 53 HG2 -0.04 -0.02 0.02 -0.04 1.46 1.39 1xdxA8 LYS 53 HG3 0.00 -0.04 0.05 -0.04 1.46 1.43 1xdxA8 LYS 53 HD2 -0.01 0.11 0.20 -0.04 1.69 1.95 1xdxA8 LYS 53 HD3 -0.03 -0.05 0.06 -0.04 1.68 1.62 1xdxA8 LYS 53 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 1xdxA8 LYS 53 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.88 1xdxA8 ARG 54 H 0.03 0.12 -0.79 -0.55 8.46 7.26 1xdxA8 ARG 54 HA 0.00 0.09 0.47 -0.75 4.34 4.15 1xdxA8 ARG 54 HB2 0.03 0.19 -0.01 -0.04 1.90 2.07 1xdxA8 ARG 54 HB3 -0.01 0.03 -0.04 -0.04 1.80 1.73 1xdxA8 ARG 54 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.63 1xdxA8 ARG 54 HG3 0.01 0.03 0.01 -0.04 1.67 1.68 1xdxA8 ARG 54 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 1xdxA8 ARG 54 HD3 -0.03 -0.06 -0.03 -0.04 3.22 3.06 1xdxA8 LEU 55 H -0.04 0.49 -0.16 -0.55 8.37 8.12 1xdxA8 LEU 55 HA -0.26 0.01 0.33 -0.75 4.35 3.68 1xdxA8 LEU 55 HB2 -0.06 0.12 0.16 -0.04 1.64 1.83 1xdxA8 LEU 55 HB3 -0.97 -0.04 -0.04 -0.04 1.64 0.55 1xdxA8 LEU 55 HG -0.08 0.25 0.05 -0.04 1.64 1.83 1xdxA8 LEU 55 HD13 0.03 -0.03 -0.15 -0.04 0.93 0.74 1xdxA8 LEU 55 HD23 -0.27 -0.01 -0.03 -0.04 0.89 0.54 1xdxA8 THR 56 H 0.01 0.39 -0.52 -0.55 8.28 7.61 1xdxA8 THR 56 HA 0.13 0.05 0.44 -0.75 4.39 4.26 1xdxA8 THR 56 HB 0.07 -0.04 0.05 -0.04 4.32 4.36 1xdxA8 THR 56 HG23 0.11 -0.05 -0.02 -0.04 1.22 1.22 1xdxA8 ALA 57 H -0.02 0.24 -0.34 -0.55 8.40 7.74 1xdxA8 ALA 57 HA -0.01 0.01 0.40 -0.75 4.34 3.99 1xdxA8 ALA 57 HB3 -0.01 0.00 0.12 -0.04 1.41 1.48 1xdxA8 LEU 58 H -0.07 0.40 -0.24 -0.55 8.37 7.90 1xdxA8 LEU 58 HA -0.05 0.04 0.46 -0.75 4.35 4.04 1xdxA8 LEU 58 HB2 -0.13 0.04 0.05 -0.04 1.64 1.55 1xdxA8 LEU 58 HB3 -0.12 -0.01 -0.13 -0.04 1.64 1.34 1xdxA8 LEU 58 HG -0.08 -0.07 -0.06 -0.04 1.64 1.39 1xdxA8 LEU 58 HD13 -0.05 -0.00 -0.01 -0.04 0.93 0.83 1xdxA8 LEU 58 HD23 -0.05 0.03 -0.09 -0.04 0.89 0.74 1xdxA8 ASN 59 H -0.07 0.21 -0.43 -0.55 8.53 7.69 1xdxA8 ASN 59 HA 0.07 -0.04 0.30 -0.75 4.76 4.34 1xdxA8 ASN 59 HB2 -0.06 -0.08 0.12 -0.04 2.88 2.81 1xdxA8 ASN 59 HB3 -0.01 0.15 0.01 -0.04 2.79 2.90 1xdxA8 ASN 59 HD21 -0.08 -0.06 0.18 -0.04 7.03 7.02 1xdxA8 ASN 59 HD22 -0.04 -0.09 0.06 -0.04 7.74 7.63 1xdxA8 LYS 60 H -0.09 0.14 -0.20 -0.55 8.42 7.72 1xdxA8 LYS 60 HA -0.06 0.21 0.47 -0.75 4.32 4.19 1xdxA8 LYS 60 HB2 -0.06 0.38 -0.19 -0.04 1.87 1.96 1xdxA8 LYS 60 HB3 -0.06 -0.13 -0.13 -0.04 1.79 1.42 1xdxA8 LYS 60 HG2 -0.02 -0.11 -0.05 -0.04 1.46 1.24 1xdxA8 LYS 60 HG3 0.01 -0.05 -0.05 -0.04 1.46 1.33 1xdxA8 LYS 60 HD2 -0.05 0.06 0.15 -0.04 1.69 1.80 1xdxA8 LYS 60 HD3 -0.04 0.10 0.11 -0.04 1.68 1.81 1xdxA8 LYS 60 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 1xdxA8 LYS 60 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.91 1xdxA8 PRO 61 HA 0.03 0.09 0.35 -0.51 4.44 4.40 1xdxA8 PRO 61 HB2 0.32 0.24 0.28 -0.04 2.28 3.07 1xdxA8 PRO 61 HB3 0.20 -0.00 0.14 -0.04 2.02 2.31 1xdxA8 PRO 61 HG2 0.17 0.09 -0.70 -0.04 2.03 1.55 1xdxA8 PRO 61 HG3 0.12 -0.02 -0.10 -0.04 2.03 1.99 1xdxA8 PRO 61 HD2 0.44 0.05 -0.06 -0.04 3.68 4.06 1xdxA8 PRO 61 HD3 0.16 0.08 0.30 -0.04 3.65 4.15 1xdxA8 PHE 62 H 0.24 0.28 0.01 -0.55 8.34 8.31 1xdxA8 PHE 62 HA -0.05 0.17 0.70 -0.75 4.62 4.69 1xdxA8 PHE 62 HB2 -0.04 0.04 0.05 -0.04 3.15 3.16 1xdxA8 PHE 62 HB3 -0.08 -0.07 -0.02 -0.04 3.06 2.84 1xdxA8 PHE 62 HD2 0.01 0.05 -0.10 -0.04 7.28 7.19 1xdxA8 PHE 62 HE2 0.02 -0.05 -0.01 -0.04 7.38 7.29 1xdxA8 PHE 62 HZ 0.02 -0.06 0.00 -0.04 7.32 7.24 1xdxA8 LYS 63 H 0.05 0.27 0.07 -0.55 8.42 8.25 1xdxA8 LYS 63 HA -0.35 0.16 0.83 -0.75 4.32 4.21 1xdxA8 LYS 63 HB2 -0.03 -0.01 0.02 -0.04 1.87 1.81 1xdxA8 LYS 63 HB3 -0.00 -0.07 0.09 -0.04 1.79 1.77 1xdxA8 LYS 63 HG2 -0.07 0.06 0.02 -0.04 1.46 1.43 1xdxA8 LYS 63 HG3 -0.02 -0.03 -0.03 -0.04 1.46 1.33 1xdxA8 LYS 63 HD2 0.02 -0.04 -0.49 -0.04 1.69 1.14 1xdxA8 LYS 63 HD3 -0.01 0.10 -0.22 -0.04 1.68 1.52 1xdxA8 LYS 63 HE2 0.01 0.02 -0.07 -0.04 2.99 2.90 1xdxA8 LYS 63 HE3 0.03 -0.05 -0.08 -0.04 2.99 2.85 1xdxA8 TYR 64 H -0.42 0.26 0.16 -0.55 8.29 7.74 1xdxA8 TYR 64 HA 0.08 0.16 1.07 -0.75 4.56 5.12 1xdxA8 TYR 64 HB2 0.05 -0.01 -0.11 -0.04 3.06 2.94 1xdxA8 TYR 64 HB3 0.05 -0.01 -0.05 -0.04 2.98 2.92 1xdxA8 TYR 64 HD2 0.03 -0.02 -0.27 -0.04 7.15 6.85 1xdxA8 TYR 64 HE2 -0.01 -0.11 -0.65 -0.04 6.85 6.04 1xdxA8 VAL 65 H 0.22 0.51 0.24 -0.55 8.24 8.66 1xdxA8 VAL 65 HA 0.08 0.22 0.98 -0.75 4.13 4.65 1xdxA8 VAL 65 HB 0.14 0.09 0.18 -0.04 2.12 2.49 1xdxA8 VAL 65 HG13 -0.10 -0.05 -0.16 -0.04 0.97 0.62 1xdxA8 VAL 65 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.88 1xdxA8 VAL 66 H 0.06 0.23 0.12 -0.55 8.24 8.10 1xdxA8 VAL 66 HA 0.10 0.26 1.06 -0.75 4.13 4.80 1xdxA8 VAL 66 HB 0.07 0.00 0.18 -0.04 2.12 2.33 1xdxA8 VAL 66 HG13 0.08 0.01 -0.09 -0.04 0.97 0.94 1xdxA8 VAL 66 HG23 0.10 0.02 -0.32 -0.04 0.95 0.72 1xdxA8 THR 67 H 0.08 0.70 0.30 -0.55 8.28 8.82 1xdxA8 THR 67 HA 0.05 0.19 0.93 -0.75 4.39 4.80 1xdxA8 THR 67 HB -0.01 0.03 -0.06 -0.04 4.32 4.23 1xdxA8 THR 67 HG23 -0.03 0.02 -0.06 -0.04 1.22 1.11 1xdxA8 CYS 68 H 0.06 0.25 0.24 -0.55 8.50 8.50 1xdxA8 CYS 68 HA 0.08 0.24 1.05 -0.75 4.58 5.20 1xdxA8 CYS 68 HB2 0.10 0.01 -0.20 -0.04 2.97 2.84 1xdxA8 CYS 68 HB3 0.10 -0.03 -0.05 -0.04 2.97 2.95 1xdxA8 ILE 69 H 0.09 0.88 0.36 -0.55 8.25 9.03 1xdxA8 ILE 69 HA 0.07 0.12 0.90 -0.75 4.18 4.51 1xdxA8 ILE 69 HB 0.06 -0.02 0.13 -0.04 1.89 2.02 1xdxA8 ILE 69 HG12 0.04 0.02 -0.01 -0.04 1.49 1.50 1xdxA8 ILE 69 HG13 0.05 0.05 -0.67 -0.04 1.21 0.59 1xdxA8 ILE 69 HG23 0.05 -0.00 -0.07 -0.04 0.93 0.87 1xdxA8 ILE 69 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.76 1xdxA8 ILE 70 H 0.08 0.18 0.18 -0.55 8.25 8.13 1xdxA8 ILE 70 HA 0.12 0.19 1.06 -0.75 4.18 4.80 1xdxA8 ILE 70 HB 0.10 -0.02 -0.04 -0.04 1.89 1.88 1xdxA8 ILE 70 HG12 0.09 0.07 -0.09 -0.04 1.49 1.52 1xdxA8 ILE 70 HG13 0.08 -0.03 0.10 -0.04 1.21 1.32 1xdxA8 ILE 70 HG23 0.13 0.06 0.03 -0.04 0.93 1.10 1xdxA8 ILE 70 HD13 0.06 -0.02 0.02 -0.04 0.88 0.90 1xdxA8 MET 71 H 0.13 0.66 0.22 -0.55 8.47 8.93 1xdxA8 MET 71 HA 0.09 0.16 0.96 -0.75 4.52 4.98 1xdxA8 MET 71 HB2 0.29 -0.05 0.14 -0.04 2.15 2.50 1xdxA8 MET 71 HB3 0.24 0.04 0.15 -0.04 2.03 2.42 1xdxA8 MET 71 HG2 0.12 0.04 0.02 -0.04 2.63 2.77 1xdxA8 MET 71 HG3 0.14 -0.01 -0.09 -0.04 2.56 2.56 1xdxA8 MET 71 HE3 0.10 0.08 0.02 -0.04 2.10 2.27 1xdxA8 GLN 72 H 0.05 0.21 0.06 -0.55 8.47 8.24 1xdxA8 GLN 72 HA 0.04 0.01 0.35 -0.75 4.36 4.00 1xdxA8 GLN 72 HB2 0.04 0.06 0.09 -0.04 2.15 2.30 1xdxA8 GLN 72 HB3 0.03 -0.01 -0.10 -0.04 2.02 1.89 1xdxA8 GLN 72 HG2 0.03 -0.03 -0.00 -0.04 2.40 2.36 1xdxA8 GLN 72 HG3 0.04 -0.01 0.02 -0.04 2.39 2.40 1xdxA8 GLN 72 HE21 0.01 0.03 -0.03 -0.04 6.97 6.95 1xdxA8 GLN 72 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.65 1xdxA8 LYS 73 H 0.03 0.09 0.08 -0.55 8.42 8.06 1xdxA8 LYS 73 HA -0.06 0.19 0.69 -0.75 4.32 4.38 1xdxA8 LYS 73 HB2 -0.05 0.06 -0.23 -0.04 1.87 1.61 1xdxA8 LYS 73 HB3 0.04 -0.08 0.19 -0.04 1.79 1.89 1xdxA8 LYS 73 HG2 -0.00 -0.06 0.11 -0.04 1.46 1.47 1xdxA8 LYS 73 HG3 0.00 -0.04 0.06 -0.04 1.46 1.44 1xdxA8 LYS 73 HD2 -0.10 0.03 0.19 -0.04 1.69 1.77 1xdxA8 LYS 73 HD3 -0.06 0.10 0.22 -0.04 1.68 1.90 1xdxA8 LYS 73 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 1xdxA8 LYS 73 HE3 -0.00 -0.11 -0.09 -0.04 2.99 2.75 1xdxA8 ASN 74 H 0.01 0.32 0.07 -0.55 8.53 8.38 1xdxA8 ASN 74 HA 0.02 0.15 0.44 -0.75 4.76 4.62 1xdxA8 ASN 74 HB2 0.02 0.03 0.14 -0.04 2.88 3.03 1xdxA8 ASN 74 HB3 0.01 0.13 -0.13 -0.04 2.79 2.77 1xdxA8 ASN 74 HD21 0.01 0.05 -0.06 -0.04 7.03 6.99 1xdxA8 ASN 74 HD22 0.02 -0.02 -0.08 -0.04 7.74 7.61 1xdxA8 GLY 75 H 0.03 0.12 0.16 -0.55 8.43 8.20 1xdxA8 GLY 75 HA2 0.05 0.06 0.33 -0.51 4.01 3.95 1xdxA8 GLY 75 HA3 0.04 0.08 0.38 -0.51 4.01 3.99 1xdxA8 ALA 76 H 0.04 -0.06 -0.35 -0.55 8.40 7.48 1xdxA8 ALA 76 HA 0.04 0.10 0.38 -0.75 4.34 4.11 1xdxA8 ALA 76 HB3 0.05 -0.01 -0.00 -0.04 1.41 1.41 1xdxA8 GLY 77 H 0.05 0.17 0.13 -0.55 8.43 8.24 1xdxA8 GLY 77 HA2 0.11 0.15 0.91 -0.51 4.01 4.67 1xdxA8 GLY 77 HA3 0.07 0.05 0.32 -0.51 4.01 3.94 1xdxA8 LEU 78 H 0.12 0.23 -0.05 -0.55 8.37 8.13 1xdxA8 LEU 78 HA 0.09 0.17 0.82 -0.75 4.35 4.69 1xdxA8 LEU 78 HB2 0.06 0.01 -0.17 -0.04 1.64 1.50 1xdxA8 LEU 78 HB3 0.07 -0.01 0.09 -0.04 1.64 1.75 1xdxA8 LEU 78 HG 0.06 0.06 -0.08 -0.04 1.64 1.64 1xdxA8 LEU 78 HD13 0.04 -0.00 -0.03 -0.04 0.93 0.90 1xdxA8 LEU 78 HD23 0.05 -0.01 -0.20 -0.04 0.89 0.69 1xdxA8 HIS 79 H 0.20 0.18 0.01 -0.55 8.41 8.26 1xdxA8 HIS 79 HA 0.03 0.07 0.66 -0.75 4.63 4.63 1xdxA8 HIS 79 HB2 0.02 -0.01 0.12 -0.04 3.26 3.35 1xdxA8 HIS 79 HB3 0.02 0.07 -0.05 -0.04 3.20 3.20 1xdxA8 HIS 79 HD2 0.03 -0.11 -0.18 -0.04 6.97 6.66 1xdxA8 HIS 79 HE1 0.02 0.01 -0.02 -0.04 7.75 7.71 1xdxA8 THR 80 H -0.01 0.14 0.20 -0.55 8.28 8.06 1xdxA8 THR 80 HA 0.05 0.15 0.73 -0.75 4.39 4.57 1xdxA8 THR 80 HB 0.01 -0.02 0.03 -0.04 4.32 4.30 1xdxA8 THR 80 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 1xdxA8 ALA 81 H 0.04 0.21 0.17 -0.55 8.40 8.27 1xdxA8 ALA 81 HA 0.04 0.18 0.88 -0.75 4.34 4.70 1xdxA8 ALA 81 HB3 0.05 0.01 -0.05 -0.04 1.41 1.38 1xdxA8 ALA 82 H 0.05 0.26 0.11 -0.55 8.40 8.27 1xdxA8 ALA 82 HA 0.04 0.10 0.59 -0.75 4.34 4.32 1xdxA8 ALA 82 HB3 0.04 0.03 -0.14 -0.04 1.41 1.29 1xdxA8 SER 83 H 0.06 0.24 0.06 -0.55 8.46 8.28 1xdxA8 SER 83 HA 0.10 0.12 0.78 -0.75 4.49 4.74 1xdxA8 SER 83 HB2 0.07 -0.01 -0.19 -0.04 3.95 3.78 1xdxA8 SER 83 HB3 0.09 -0.01 0.06 -0.04 3.93 4.03 1xdxA8 CYS 84 H 0.13 0.16 0.11 -0.55 8.50 8.35 1xdxA8 CYS 84 HA 0.17 0.15 0.89 -0.75 4.58 5.04 1xdxA8 CYS 84 HB2 0.18 0.05 0.08 -0.04 2.97 3.24 1xdxA8 CYS 84 HB3 0.13 -0.04 -0.01 -0.04 2.97 3.02 1xdxA8 TRP 85 H 0.36 0.07 0.12 -0.55 7.97 7.97 1xdxA8 TRP 85 HA 0.18 0.12 0.47 -0.75 4.62 4.63 1xdxA8 TRP 85 HB2 0.07 -0.00 0.13 -0.04 3.23 3.38 1xdxA8 TRP 85 HB3 0.11 0.09 0.00 -0.04 3.23 3.39 1xdxA8 TRP 85 HD1 0.01 0.02 -0.01 -0.04 7.22 7.20 1xdxA8 TRP 85 HE1 -0.08 0.02 0.02 -0.04 10.20 10.11 1xdxA8 TRP 85 HE3 0.10 0.26 0.10 -0.04 7.59 8.01 1xdxA8 TRP 85 HZ2 -0.09 0.01 0.02 -0.04 7.44 7.34 1xdxA8 TRP 85 HZ3 0.06 -0.00 0.05 -0.04 7.13 7.19 1xdxA8 TRP 85 HH2 -0.03 -0.00 0.03 -0.04 7.19 7.14 1xdxA8 TRP 86 H -0.60 0.11 0.15 -0.55 7.97 7.07 1xdxA8 TRP 86 HA -0.10 0.14 0.63 -0.75 4.62 4.54 1xdxA8 TRP 86 HB2 -0.84 -0.00 0.14 -0.04 3.23 2.48 1xdxA8 TRP 86 HB3 -0.25 -0.03 -0.01 -0.04 3.23 2.91 1xdxA8 TRP 86 HD1 -0.29 -0.01 -0.30 -0.04 7.22 6.58 1xdxA8 TRP 86 HE1 -0.16 0.04 -0.03 -0.04 10.20 10.00 1xdxA8 TRP 86 HE3 -0.19 -0.03 -0.01 -0.04 7.59 7.32 1xdxA8 TRP 86 HZ2 -0.10 0.02 -0.01 -0.04 7.44 7.30 1xdxA8 TRP 86 HZ3 -0.10 0.00 -0.01 -0.04 7.13 6.99 1xdxA8 TRP 86 HH2 -0.08 0.01 -0.01 -0.04 7.19 7.07 1xdxA8 ASP 87 H 0.06 0.20 -0.04 -0.55 8.40 8.07 1xdxA8 ASP 87 HA 0.16 0.01 0.41 -0.75 4.63 4.46 1xdxA8 ASP 87 HB2 0.28 0.19 -0.52 -0.04 2.71 2.62 1xdxA8 ASP 87 HB3 0.14 -0.04 0.01 -0.04 2.70 2.76 1xdxA8 SER 88 H 0.05 0.20 0.09 -0.55 8.46 8.25 1xdxA8 SER 88 HA -0.03 0.13 0.37 -0.75 4.49 4.21 1xdxA8 SER 88 HB2 -0.01 0.08 0.07 -0.04 3.95 4.05 1xdxA8 SER 88 HB3 -0.02 0.01 0.12 -0.04 3.93 4.00 1xdxA8 THR 89 H 0.05 0.01 -0.28 -0.55 8.28 7.51 1xdxA8 THR 89 HA 0.03 0.17 0.49 -0.75 4.39 4.33 1xdxA8 THR 89 HB 0.03 0.08 0.07 -0.04 4.32 4.45 1xdxA8 THR 89 HG23 0.06 -0.00 -0.01 -0.04 1.22 1.22 1xdxA8 THR 90 H 0.07 0.09 -0.26 -0.55 8.28 7.64 1xdxA8 THR 90 HA 0.08 0.04 0.76 -0.75 4.39 4.51 1xdxA8 THR 90 HB 0.09 0.03 0.09 -0.04 4.32 4.49 1xdxA8 THR 90 HG23 0.06 -0.02 -0.08 -0.04 1.22 1.13 1xdxA8 ASP 91 H 0.05 0.34 -0.43 -0.55 8.40 7.82 1xdxA8 ASP 91 HA 0.06 0.06 0.83 -0.75 4.63 4.82 1xdxA8 ASP 91 HB2 0.00 0.20 -0.16 -0.04 2.71 2.71 1xdxA8 ASP 91 HB3 -0.01 0.09 0.09 -0.04 2.70 2.82 1xdxA8 GLY 92 H -0.02 0.08 -0.07 -0.55 8.43 7.87 1xdxA8 GLY 92 HA2 -0.07 0.15 0.60 -0.51 4.01 4.19 1xdxA8 GLY 92 HA3 -0.04 0.03 0.31 -0.51 4.01 3.80 1xdxA8 SER 93 H -0.32 -0.03 0.11 -0.55 8.46 7.67 1xdxA8 SER 93 HA -2.17 -0.06 0.30 -0.75 4.49 1.81 1xdxA8 SER 93 HB2 -0.94 -0.05 -0.06 -0.04 3.95 2.86 1xdxA8 SER 93 HB3 -0.44 0.18 0.01 -0.04 3.93 3.64 1xdxA8 ARG 94 H -0.36 0.28 -0.00 -0.55 8.46 7.82 1xdxA8 ARG 94 HA -0.14 0.11 0.88 -0.75 4.34 4.43 1xdxA8 ARG 94 HB2 -0.06 -0.04 0.22 -0.04 1.90 1.97 1xdxA8 ARG 94 HB3 -0.08 0.08 0.09 -0.04 1.80 1.85 1xdxA8 ARG 94 HG2 -0.15 -0.21 -0.54 -0.04 1.67 0.74 1xdxA8 ARG 94 HG3 -0.08 -0.03 -0.08 -0.04 1.67 1.44 1xdxA8 ARG 94 HD2 -0.09 0.02 -0.17 -0.04 3.22 2.93 1xdxA8 ARG 94 HD3 -0.13 0.23 0.01 -0.04 3.22 3.29 1xdxA8 THR 95 H -0.07 0.13 0.05 -0.55 8.28 7.84 1xdxA8 THR 95 HA 0.03 0.09 0.84 -0.75 4.39 4.60 1xdxA8 THR 95 HB 0.04 -0.05 -0.04 -0.04 4.32 4.24 1xdxA8 THR 95 HG23 -0.01 -0.00 -0.17 -0.04 1.22 0.99 1xdxA8 VAL 96 H -0.01 0.34 0.13 -0.55 8.24 8.15 1xdxA8 VAL 96 HA -0.11 0.22 1.00 -0.75 4.13 4.48 1xdxA8 VAL 96 HB -0.14 -0.04 0.16 -0.04 2.12 2.06 1xdxA8 VAL 96 HG13 -0.44 -0.04 0.04 -0.04 0.97 0.49 1xdxA8 VAL 96 HG23 -0.10 0.09 -0.17 -0.04 0.95 0.74 1xdxA8 ARG 97 H -0.17 0.05 0.28 -0.55 8.46 8.06 1xdxA8 ARG 97 HA 0.01 0.10 1.09 -0.75 4.34 4.78 1xdxA8 ARG 97 HB2 -0.06 -0.07 0.07 -0.04 1.90 1.81 1xdxA8 ARG 97 HB3 -0.05 0.22 0.18 -0.04 1.80 2.11 1xdxA8 ARG 97 HG2 -0.07 0.02 -0.03 -0.04 1.67 1.54 1xdxA8 ARG 97 HG3 0.02 -0.04 -0.01 -0.04 1.67 1.59 1xdxA8 ARG 97 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.09 1xdxA8 ARG 97 HD3 -0.03 -0.05 -0.11 -0.04 3.22 2.99 1xdxA8 TRP 98 H 0.20 0.71 0.31 -0.55 7.97 8.64 1xdxA8 TRP 98 HA 0.02 0.08 0.92 -0.75 4.62 4.90 1xdxA8 TRP 98 HB2 0.04 0.26 0.25 -0.04 3.23 3.74 1xdxA8 TRP 98 HB3 0.03 -0.06 -0.03 -0.04 3.23 3.13 1xdxA8 TRP 98 HD1 0.02 -0.00 -0.03 -0.04 7.22 7.17 1xdxA8 TRP 98 HE1 -0.00 0.08 0.14 -0.04 10.20 10.37 1xdxA8 TRP 98 HE3 0.01 -0.23 0.29 -0.04 7.59 7.62 1xdxA8 TRP 98 HZ2 -0.01 0.01 -0.09 -0.04 7.44 7.31 1xdxA8 TRP 98 HZ3 0.00 -0.01 -0.33 -0.04 7.13 6.75 1xdxA8 TRP 98 HH2 -0.01 0.03 -0.07 -0.04 7.19 7.10 1xdxA8 GLU 99 H 0.58 0.04 0.37 -0.55 8.60 9.05 1xdxA8 GLU 99 HA 0.25 0.11 0.83 -0.75 4.29 4.72 1xdxA8 GLU 99 HB2 0.19 0.15 -0.12 -0.04 2.09 2.28 1xdxA8 GLU 99 HB3 0.34 -0.02 -0.01 -0.04 1.99 2.26 1xdxA8 GLU 99 HG2 0.25 0.05 -0.34 -0.04 2.34 2.25 1xdxA8 GLU 99 HG3 0.14 0.23 -0.35 -0.04 2.34 2.31 1xdxA8 ASN 100 H 0.04 0.19 0.14 -0.55 8.53 8.35 1xdxA8 ASN 100 HA -0.02 0.25 0.80 -0.75 4.76 5.03 1xdxA8 ASN 100 HB2 -0.15 0.03 -0.05 -0.04 2.88 2.67 1xdxA8 ASN 100 HB3 -0.15 0.07 -0.10 -0.04 2.79 2.56 1xdxA8 ASN 100 HD21 -0.31 0.10 0.03 -0.04 7.03 6.80 1xdxA8 ASN 100 HD22 -0.51 -0.07 0.10 -0.04 7.74 7.22 1xdxA8 LYS 101 H -0.11 0.01 0.14 -0.55 8.42 7.90 1xdxA8 LYS 101 HA -0.01 0.15 0.40 -0.75 4.32 4.11 1xdxA8 LYS 101 HB2 -0.04 0.19 0.07 -0.04 1.87 2.06 1xdxA8 LYS 101 HB3 -0.09 -0.12 -0.17 -0.04 1.79 1.36 1xdxA8 LYS 101 HG2 -0.02 0.03 -0.10 -0.04 1.46 1.33 1xdxA8 LYS 101 HG3 -0.02 0.04 -0.07 -0.04 1.46 1.36 1xdxA8 LYS 101 HD2 -0.07 -0.03 -0.32 -0.04 1.69 1.23 1xdxA8 LYS 101 HD3 -0.02 0.02 -0.12 -0.04 1.68 1.53 1xdxA8 LYS 101 HE2 -0.05 0.04 -0.06 -0.04 2.99 2.88 1xdxA8 LYS 101 HE3 -0.08 -0.09 -0.03 -0.04 2.99 2.75 1xdxA8 SER 102 H -0.22 0.02 0.16 -0.55 8.46 7.87 1xdxA8 SER 102 HA -0.08 0.20 0.66 -0.75 4.49 4.51 1xdxA8 SER 102 HB2 -0.06 0.06 0.11 -0.04 3.95 4.03 1xdxA8 SER 102 HB3 -0.41 -0.11 0.21 -0.04 3.93 3.58 1xdxA8 MET 103 H -0.25 -0.02 0.15 -0.55 8.47 7.80 1xdxA8 MET 103 HA -0.47 0.33 0.90 -0.75 4.52 4.52 1xdxA8 MET 103 HB2 -0.04 0.13 0.06 -0.04 2.15 2.25 1xdxA8 MET 103 HB3 -0.04 -0.19 0.06 -0.04 2.03 1.82 1xdxA8 MET 103 HG2 0.07 -0.09 0.01 -0.04 2.63 2.58 1xdxA8 MET 103 HG3 -0.06 -0.00 -0.08 -0.04 2.56 2.38 1xdxA8 MET 103 HE3 0.16 -0.05 -0.00 -0.04 2.10 2.17 1xdxA8 TYR 104 H -0.13 0.50 0.32 -0.55 8.29 8.43 1xdxA8 TYR 104 HA 0.07 0.23 1.07 -0.75 4.56 5.17 1xdxA8 TYR 104 HB2 0.05 -0.07 0.10 -0.04 3.06 3.11 1xdxA8 TYR 104 HB3 0.07 0.09 0.13 -0.04 2.98 3.23 1xdxA8 TYR 104 HD2 0.04 -0.01 -0.02 -0.04 7.15 7.12 1xdxA8 TYR 104 HE2 0.03 0.01 -0.09 -0.04 6.85 6.76 1xdxA8 CYS 105 H 0.27 0.83 0.31 -0.55 8.50 9.37 1xdxA8 CYS 105 HA 0.16 0.12 0.89 -0.75 4.58 5.00 1xdxA8 CYS 105 HB2 0.15 -0.01 -0.26 -0.04 2.97 2.81 1xdxA8 CYS 105 HB3 0.28 -0.05 0.12 -0.04 2.97 3.28 1xdxA8 ILE 106 H 0.13 0.73 0.34 -0.55 8.25 8.90 1xdxA8 ILE 106 HA 0.08 0.26 1.19 -0.75 4.18 4.95 1xdxA8 ILE 106 HB 0.05 -0.03 0.12 -0.04 1.89 1.99 1xdxA8 ILE 106 HG12 0.05 -0.10 -0.17 -0.04 1.49 1.23 1xdxA8 ILE 106 HG13 0.03 0.24 -0.06 -0.04 1.21 1.38 1xdxA8 ILE 106 HG23 0.07 -0.06 0.22 -0.04 0.93 1.11 1xdxA8 ILE 106 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 1xdxA8 CYS 107 H 0.05 0.53 0.36 -0.55 8.50 8.89 1xdxA8 CYS 107 HA 0.09 0.16 1.24 -0.75 4.58 5.32 1xdxA8 CYS 107 HB2 0.10 0.05 -0.06 -0.04 2.97 3.02 1xdxA8 CYS 107 HB3 0.14 -0.04 -0.09 -0.04 2.97 2.94 1xdxA8 THR 108 H 0.10 0.73 0.40 -0.55 8.28 8.96 1xdxA8 THR 108 HA 0.08 0.30 1.20 -0.75 4.39 5.23 1xdxA8 THR 108 HB 0.15 -0.04 -0.09 -0.04 4.32 4.30 1xdxA8 THR 108 HG23 0.25 -0.00 -0.16 -0.04 1.22 1.27 1xdxA8 VAL 109 H 0.10 0.81 0.27 -0.55 8.24 8.87 1xdxA8 VAL 109 HA 0.21 0.37 1.09 -0.75 4.13 5.04 1xdxA8 VAL 109 HB 0.06 -0.09 -0.00 -0.04 2.12 2.04 1xdxA8 VAL 109 HG13 0.09 -0.01 -0.01 -0.04 0.97 1.00 1xdxA8 VAL 109 HG23 0.04 0.04 -0.17 -0.04 0.95 0.82 1xdxA8 PHE 110 H 0.37 0.54 0.20 -0.55 8.34 8.89 1xdxA8 PHE 110 HA 0.04 -0.00 1.04 -0.75 4.62 4.94 1xdxA8 PHE 110 HB2 0.05 0.03 0.17 -0.04 3.15 3.36 1xdxA8 PHE 110 HB3 0.05 0.03 -0.00 -0.04 3.06 3.10 1xdxA8 PHE 110 HD2 0.03 -0.02 -0.29 -0.04 7.28 6.96 1xdxA8 PHE 110 HE2 0.02 0.04 -0.15 -0.04 7.38 7.25 1xdxA8 PHE 110 HZ 0.02 0.06 -0.12 -0.04 7.32 7.24 1xdxA8 GLY 111 H 0.05 0.19 0.03 -0.55 8.43 8.15 1xdxA8 GLY 111 HA2 0.22 0.14 0.70 -0.51 4.01 4.56 1xdxA8 GLY 111 HA3 0.10 0.06 0.33 -0.51 4.01 3.99 1xdxA8 LEU 112 H 0.17 0.54 0.33 -0.55 8.37 8.87 1xdxA8 LEU 112 HA 0.10 0.03 0.62 -0.75 4.35 4.34 1xdxA8 LEU 112 HB2 0.09 0.26 0.18 -0.04 1.64 2.12 1xdxA8 LEU 112 HB3 0.08 -0.11 0.02 -0.04 1.64 1.59 1xdxA8 LEU 112 HG 0.12 -0.04 -0.16 -0.04 1.64 1.51 1xdxA8 LEU 112 HD13 0.20 0.09 -0.56 -0.04 0.93 0.62 1xdxA8 LEU 112 HD23 0.09 0.00 -0.09 -0.04 0.89 0.85 1xdxA8 ALA 113 H 0.08 0.32 0.40 -0.55 8.40 8.65 1xdxA8 ALA 113 HA 0.15 -0.01 0.46 -0.75 4.34 4.19 1xdxA8 ALA 113 HB3 0.07 -0.03 0.24 -0.04 1.41 1.64 1xdxA8 ILE 114 H 0.05 0.29 -0.24 -0.55 8.25 7.80 1xdxA8 ILE 114 HA -0.01 -0.03 0.03 -0.75 4.18 3.41 1xdxA8 ILE 114 HB -0.07 0.27 0.14 -0.04 1.89 2.19 1xdxA8 ILE 114 HG12 0.09 0.24 -0.70 -0.04 1.49 1.07 1xdxA8 ILE 114 HG13 0.04 -0.06 -0.07 -0.04 1.21 1.08 1xdxA8 ILE 114 HG23 -0.15 -0.00 -0.01 -0.04 0.93 0.73 1xdxA8 ILE 114 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.74