============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 2 0.900 13.838 -37.869 -29.745 -99.200 -91.000 HIS 3 0.900 16.341 -33.175 -27.776 -99.200 -91.000 HIS 8 0.900 9.192 -31.035 -19.573 -99.200 -91.000 TYR 10 0.840 7.510 -28.942 -13.519 -99.200 -91.000 TYR 11 0.840 14.838 -36.679 -16.329 -99.200 -91.000 PHE 12 1.000 14.349 -30.368 -11.098 -99.200 -91.000 PHE 14 1.000 16.614 -33.928 -7.877 -99.200 -91.000 TYR 22 0.840 13.234 -29.578 -6.479 -99.200 -91.000 PHE 31 1.000 4.657 -31.620 -11.407 -99.200 -91.000 HIS 42 0.900 13.801 -44.124 -18.994 -99.200 -91.000 TRP 47 1.040 2.543 -36.810 -6.937 -99.200 -91.000 TRP6 47 1.020 0.465 -36.582 -5.864 -99.200 -91.000 PHE 54 1.000 8.313 -35.670 0.488 -99.200 -91.000 HIS 56 0.900 8.726 -41.333 -4.299 -99.200 -91.000 TYR 75 0.840 -0.762 -38.518 -18.992 -99.200 -91.000 HIS 76 0.900 -0.456 -38.314 -27.893 -99.200 -91.000 TYR 85 0.840 0.839 -35.973 -11.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gxxB1 SER 2 HA 0.06 -0.06 0.19 -0.75 4.49 3.92 3gxxB1 SER 2 HB2 0.05 0.01 -0.14 -0.04 3.95 3.83 3gxxB1 SER 2 HB3 0.05 -0.02 -0.09 -0.04 3.93 3.83 3gxxB1 HIS 3 H 0.14 0.12 0.07 -0.55 8.41 8.19 3gxxB1 HIS 3 HA 0.03 0.14 0.26 -0.75 4.63 4.30 3gxxB1 HIS 3 HB2 0.03 0.06 0.12 -0.04 3.26 3.43 3gxxB1 HIS 3 HB3 0.01 -0.21 -0.04 -0.04 3.20 2.92 3gxxB1 HIS 3 HD2 0.05 0.00 0.02 -0.04 6.97 7.00 3gxxB1 HIS 3 HE1 0.05 0.00 0.05 -0.04 7.75 7.81 3gxxB1 HIS 5 HA -0.05 -0.00 0.36 -0.75 4.63 4.18 3gxxB1 HIS 5 HB2 -0.11 0.03 0.10 -0.04 3.26 3.24 3gxxB1 HIS 5 HB3 -0.69 -0.05 -0.00 -0.04 3.20 2.42 3gxxB1 HIS 5 HD2 -0.36 -0.01 -0.09 -0.04 6.97 6.46 3gxxB1 HIS 5 HE1 -0.07 0.03 -0.02 -0.04 7.75 7.64 3gxxB1 ARG 6 H -0.09 0.32 -0.96 -0.55 8.46 7.18 3gxxB1 ARG 6 HA -0.36 0.13 0.61 -0.75 4.34 3.97 3gxxB1 ARG 6 HB2 -0.12 -0.03 0.08 -0.04 1.90 1.79 3gxxB1 ARG 6 HB3 -0.14 -0.02 0.02 -0.04 1.80 1.62 3gxxB1 ARG 6 HG2 0.02 0.25 -0.14 -0.04 1.67 1.75 3gxxB1 ARG 6 HG3 0.01 -0.12 -0.21 -0.04 1.67 1.30 3gxxB1 ARG 6 HD2 0.05 -0.02 0.03 -0.04 3.22 3.24 3gxxB1 ARG 6 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 3gxxB1 VAL 7 H -0.04 0.37 0.20 -0.55 8.24 8.22 3gxxB1 VAL 7 HA -0.05 0.05 0.68 -0.75 4.13 4.05 3gxxB1 VAL 7 HB -0.03 0.03 -0.04 -0.04 2.12 2.04 3gxxB1 VAL 7 HG13 -0.13 -0.00 -0.24 -0.04 0.97 0.55 3gxxB1 VAL 7 HG23 0.00 0.03 -0.12 -0.04 0.95 0.82 3gxxB1 ILE 8 H -0.15 0.11 -0.10 -0.55 8.25 7.56 3gxxB1 ILE 8 HA -1.02 0.10 0.27 -0.75 4.18 2.78 3gxxB1 ILE 8 HB -0.11 0.00 0.04 -0.04 1.89 1.78 3gxxB1 ILE 8 HG12 -0.10 -0.00 -0.04 -0.04 1.49 1.30 3gxxB1 ILE 8 HG13 -0.09 0.01 -0.03 -0.04 1.21 1.06 3gxxB1 ILE 8 HG23 -0.09 0.01 -0.12 -0.04 0.93 0.69 3gxxB1 ILE 8 HD13 -0.35 -0.01 -0.13 -0.04 0.88 0.36 3gxxB1 ASN 9 H -0.11 0.18 -0.34 -0.55 8.53 7.72 3gxxB1 ASN 9 HA -0.04 0.14 0.48 -0.75 4.76 4.59 3gxxB1 ASN 9 HB2 -0.13 0.09 0.05 -0.04 2.88 2.85 3gxxB1 ASN 9 HB3 -0.05 -0.05 0.12 -0.04 2.79 2.76 3gxxB1 ASN 9 HD21 0.03 -0.05 -0.04 -0.04 7.03 6.93 3gxxB1 ASN 9 HD22 -0.02 0.08 -0.13 -0.04 7.74 7.64 3gxxB1 HIS 10 H 0.06 0.29 -0.74 -0.55 8.41 7.47 3gxxB1 HIS 10 HA -0.03 0.04 0.20 -0.75 4.63 4.08 3gxxB1 HIS 10 HB2 -0.00 0.20 0.16 -0.04 3.26 3.58 3gxxB1 HIS 10 HB3 0.11 -0.05 0.05 -0.04 3.20 3.28 3gxxB1 HIS 10 HD2 0.00 0.12 0.09 -0.04 6.97 7.13 3gxxB1 HIS 10 HE1 0.18 0.03 -0.04 -0.04 7.75 7.88 3gxxB1 PRO 11 HA -0.16 0.13 0.48 -0.51 4.44 4.39 3gxxB1 PRO 11 HB2 -0.11 -0.04 0.06 -0.04 2.28 2.15 3gxxB1 PRO 11 HB3 -0.14 0.03 0.11 -0.04 2.02 1.98 3gxxB1 PRO 11 HG2 -0.22 -0.01 0.10 -0.04 2.03 1.86 3gxxB1 PRO 11 HG3 -0.17 0.07 0.13 -0.04 2.03 2.01 3gxxB1 PRO 11 HD2 -1.11 -0.02 0.20 -0.04 3.68 2.71 3gxxB1 PRO 11 HD3 -0.32 0.17 0.22 -0.04 3.65 3.67 3gxxB1 TYR 12 H 0.67 0.00 -0.23 -0.55 8.29 8.18 3gxxB1 TYR 12 HA 0.24 0.23 0.75 -0.75 4.56 5.03 3gxxB1 TYR 12 HB2 0.35 -0.07 0.04 -0.04 3.06 3.34 3gxxB1 TYR 12 HB3 0.14 -0.11 0.09 -0.04 2.98 3.06 3gxxB1 TYR 12 HD2 -0.12 -0.05 0.03 -0.04 7.15 6.97 3gxxB1 TYR 12 HE2 -0.40 0.05 0.03 -0.04 6.85 6.49 3gxxB1 TYR 13 H 0.28 0.61 -0.38 -0.55 8.29 8.25 3gxxB1 TYR 13 HA 0.14 0.19 0.81 -0.75 4.56 4.94 3gxxB1 TYR 13 HB2 0.07 -0.11 0.03 -0.04 3.06 3.01 3gxxB1 TYR 13 HB3 0.03 0.16 0.12 -0.04 2.98 3.25 3gxxB1 TYR 13 HD2 -0.02 0.00 -0.18 -0.04 7.15 6.91 3gxxB1 TYR 13 HE2 0.01 -0.03 -0.19 -0.04 6.85 6.60 3gxxB1 PHE 14 H -0.14 0.67 0.43 -0.55 8.34 8.75 3gxxB1 PHE 14 HA -0.49 0.25 0.93 -0.75 4.62 4.55 3gxxB1 PHE 14 HB2 -0.91 -0.04 0.13 -0.04 3.15 2.29 3gxxB1 PHE 14 HB3 -1.96 -0.07 -0.02 -0.04 3.06 0.97 3gxxB1 PHE 14 HD2 -0.62 0.00 -0.20 -0.04 7.28 6.42 3gxxB1 PHE 14 HE2 -0.33 -0.01 -0.00 -0.04 7.38 6.99 3gxxB1 PHE 14 HZ -0.22 -0.04 -0.01 -0.04 7.32 7.01 3gxxB1 PRO 15 HA -0.23 0.11 0.47 -0.51 4.44 4.28 3gxxB1 PRO 15 HB2 0.04 -0.03 0.20 -0.04 2.28 2.45 3gxxB1 PRO 15 HB3 0.15 0.05 0.06 -0.04 2.02 2.24 3gxxB1 PRO 15 HG2 -0.07 -0.02 0.08 -0.04 2.03 1.97 3gxxB1 PRO 15 HG3 -0.03 0.04 0.08 -0.04 2.03 2.08 3gxxB1 PRO 15 HD2 -0.37 0.07 0.17 -0.04 3.68 3.52 3gxxB1 PRO 15 HD3 -0.15 0.28 0.13 -0.04 3.65 3.87 3gxxB1 PHE 16 H -0.11 0.63 0.13 -0.55 8.34 8.44 3gxxB1 PHE 16 HA -0.02 0.06 0.45 -0.75 4.62 4.36 3gxxB1 PHE 16 HB2 -0.09 0.06 0.01 -0.04 3.15 3.09 3gxxB1 PHE 16 HB3 -0.05 0.11 -0.21 -0.04 3.06 2.87 3gxxB1 PHE 16 HD2 -0.11 0.00 -0.15 -0.04 7.28 6.98 3gxxB1 PHE 16 HE2 -0.50 0.02 -0.08 -0.04 7.38 6.78 3gxxB1 PHE 16 HZ -0.09 0.02 -0.06 -0.04 7.32 7.15 3gxxB1 ASN 17 H 0.10 0.05 0.13 -0.55 8.53 8.26 3gxxB1 ASN 17 HA 0.06 0.51 0.86 -0.75 4.76 5.44 3gxxB1 ASN 17 HB2 0.01 -0.08 0.21 -0.04 2.88 2.98 3gxxB1 ASN 17 HB3 0.03 0.11 0.10 -0.04 2.79 3.00 3gxxB1 ASN 17 HD21 -0.02 0.03 0.02 -0.04 7.03 7.02 3gxxB1 ASN 17 HD22 0.00 0.09 0.03 -0.04 7.74 7.83 3gxxB1 GLY 18 H -0.02 0.17 0.14 -0.55 8.43 8.18 3gxxB1 GLY 18 HA2 0.09 0.15 0.15 -0.51 4.01 3.89 3gxxB1 GLY 18 HA3 -0.10 0.08 0.28 -0.51 4.01 3.77 3gxxB1 LYS 19 H -0.07 0.08 -0.07 -0.55 8.42 7.81 3gxxB1 LYS 19 HA -0.10 0.12 0.38 -0.75 4.32 3.96 3gxxB1 LYS 19 HB2 -0.07 0.04 0.08 -0.04 1.87 1.88 3gxxB1 LYS 19 HB3 -0.07 -0.05 0.06 -0.04 1.79 1.69 3gxxB1 LYS 19 HG2 -0.10 -0.00 -0.21 -0.04 1.46 1.11 3gxxB1 LYS 19 HG3 -0.06 0.04 -0.01 -0.04 1.46 1.39 3gxxB1 LYS 19 HD2 -0.05 0.04 -0.05 -0.04 1.69 1.59 3gxxB1 LYS 19 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.58 3gxxB1 LYS 19 HE2 -0.08 -0.04 -0.15 -0.04 2.99 2.67 3gxxB1 LYS 19 HE3 -0.05 0.05 -0.06 -0.04 2.99 2.88 3gxxB1 GLN 20 H -0.12 0.05 -0.31 -0.55 8.47 7.54 3gxxB1 GLN 20 HA -0.27 0.07 0.31 -0.75 4.36 3.72 3gxxB1 GLN 20 HB2 -0.31 0.02 0.05 -0.04 2.15 1.87 3gxxB1 GLN 20 HB3 -0.58 0.07 0.03 -0.04 2.02 1.50 3gxxB1 GLN 20 HG2 -0.11 0.07 0.01 -0.04 2.40 2.32 3gxxB1 GLN 20 HG3 -0.09 -0.10 0.02 -0.04 2.39 2.17 3gxxB1 GLN 20 HE21 0.07 0.08 0.03 -0.04 6.97 7.10 3gxxB1 GLN 20 HE22 0.01 0.02 0.01 -0.04 7.69 7.68 3gxxB1 ALA 21 H -0.17 0.46 -0.31 -0.55 8.40 7.83 3gxxB1 ALA 21 HA -0.30 0.06 0.45 -0.75 4.34 3.80 3gxxB1 ALA 21 HB3 0.09 0.03 -0.05 -0.04 1.41 1.44 3gxxB1 GLU 22 H -0.21 0.52 -0.13 -0.55 8.60 8.23 3gxxB1 GLU 22 HA -0.92 0.03 0.40 -0.75 4.29 3.05 3gxxB1 GLU 22 HB2 -0.34 0.18 0.17 -0.04 2.09 2.05 3gxxB1 GLU 22 HB3 -0.84 -0.04 -0.08 -0.04 1.99 1.00 3gxxB1 GLU 22 HG2 -0.98 -0.04 -0.07 -0.04 2.34 1.21 3gxxB1 GLU 22 HG3 -0.17 0.16 -0.01 -0.04 2.34 2.28 3gxxB1 ASP 23 H -0.26 0.48 -0.13 -0.55 8.40 7.94 3gxxB1 ASP 23 HA -0.13 0.00 0.30 -0.75 4.63 4.05 3gxxB1 ASP 23 HB2 -0.20 0.05 0.14 -0.04 2.71 2.67 3gxxB1 ASP 23 HB3 -0.11 -0.01 -0.01 -0.04 2.70 2.54 3gxxB1 TYR 24 H -0.17 0.54 -0.20 -0.55 8.29 7.91 3gxxB1 TYR 24 HA -0.09 0.00 0.43 -0.75 4.56 4.15 3gxxB1 TYR 24 HB2 -0.15 -0.06 0.06 -0.04 3.06 2.88 3gxxB1 TYR 24 HB3 -0.30 0.11 0.12 -0.04 2.98 2.87 3gxxB1 TYR 24 HD2 0.00 0.03 -0.11 -0.04 7.15 7.03 3gxxB1 TYR 24 HE2 -0.10 0.01 -0.08 -0.04 6.85 6.64 3gxxB1 LEU 25 H -0.07 0.44 -0.37 -0.55 8.37 7.83 3gxxB1 LEU 25 HA -0.24 0.04 0.46 -0.75 4.35 3.86 3gxxB1 LEU 25 HB2 0.06 0.06 0.03 -0.04 1.64 1.75 3gxxB1 LEU 25 HB3 0.23 -0.07 -0.05 -0.04 1.64 1.72 3gxxB1 LEU 25 HG 0.23 0.08 -0.12 -0.04 1.64 1.79 3gxxB1 LEU 25 HD13 0.18 -0.01 -0.30 -0.04 0.93 0.76 3gxxB1 LEU 25 HD23 0.13 -0.01 -0.26 -0.04 0.89 0.71 3gxxB1 ARG 26 H -0.05 0.39 -0.40 -0.55 8.46 7.85 3gxxB1 ARG 26 HA 0.13 -0.04 0.33 -0.75 4.34 4.01 3gxxB1 ARG 26 HB2 -0.02 0.29 0.15 -0.04 1.90 2.28 3gxxB1 ARG 26 HB3 0.02 -0.05 -0.03 -0.04 1.80 1.69 3gxxB1 ARG 26 HG2 0.14 -0.09 0.04 -0.04 1.67 1.72 3gxxB1 ARG 26 HG3 0.13 0.07 -0.03 -0.04 1.67 1.80 3gxxB1 ARG 26 HD2 -0.00 0.04 0.02 -0.04 3.22 3.24 3gxxB1 ARG 26 HD3 0.04 -0.05 -0.01 -0.04 3.22 3.16 3gxxB1 SER 27 H -0.12 0.25 -0.28 -0.55 8.46 7.77 3gxxB1 SER 27 HA -0.04 0.12 0.70 -0.75 4.49 4.51 3gxxB1 SER 27 HB2 -0.05 -0.05 0.14 -0.04 3.95 3.95 3gxxB1 SER 27 HB3 -0.05 -0.06 0.05 -0.04 3.93 3.83 3gxxB1 LYS 28 H -0.12 0.32 -0.46 -0.55 8.42 7.61 3gxxB1 LYS 28 HA -0.08 0.09 0.77 -0.75 4.32 4.35 3gxxB1 LYS 28 HB2 -0.06 0.11 0.09 -0.04 1.87 1.96 3gxxB1 LYS 28 HB3 -0.06 -0.14 0.19 -0.04 1.79 1.74 3gxxB1 LYS 28 HG2 -0.52 0.12 0.01 -0.04 1.46 1.04 3gxxB1 LYS 28 HG3 -0.47 -0.04 -0.04 -0.04 1.46 0.87 3gxxB1 LYS 28 HD2 -0.18 0.04 -0.08 -0.04 1.69 1.42 3gxxB1 LYS 28 HD3 -0.51 -0.01 -0.06 -0.04 1.68 1.06 3gxxB1 LYS 28 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.93 3gxxB1 LYS 28 HE3 -0.05 -0.03 0.05 -0.04 2.99 2.92 3gxxB1 GLU 29 H 0.02 0.07 0.13 -0.55 8.60 8.27 3gxxB1 GLU 29 HA 0.02 0.22 0.89 -0.75 4.29 4.65 3gxxB1 GLU 29 HB2 0.04 0.00 0.03 -0.04 2.09 2.12 3gxxB1 GLU 29 HB3 0.03 -0.01 0.10 -0.04 1.99 2.08 3gxxB1 GLU 29 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 3gxxB1 GLU 29 HG3 0.01 -0.02 -0.13 -0.04 2.34 2.16 3gxxB1 ARG 30 H 0.03 0.09 0.11 -0.55 8.46 8.14 3gxxB1 ARG 30 HA 0.07 0.04 0.28 -0.75 4.34 3.98 3gxxB1 ARG 30 HB2 0.03 -0.06 0.16 -0.04 1.90 1.99 3gxxB1 ARG 30 HB3 0.06 0.11 -0.02 -0.04 1.80 1.90 3gxxB1 ARG 30 HG2 0.02 0.16 -0.21 -0.04 1.67 1.60 3gxxB1 ARG 30 HG3 -0.01 -0.14 -0.07 -0.04 1.67 1.41 3gxxB1 ARG 30 HD2 -0.01 -0.12 0.06 -0.04 3.22 3.12 3gxxB1 ARG 30 HD3 0.01 0.01 0.05 -0.04 3.22 3.25 3gxxB1 GLY 31 H 0.21 0.71 0.35 -0.55 8.43 9.15 3gxxB1 GLY 31 HA2 0.32 -0.02 0.40 -0.51 4.01 4.21 3gxxB1 GLY 31 HA3 0.16 0.07 0.62 -0.51 4.01 4.35 3gxxB1 ASP 32 H 0.19 0.48 -0.28 -0.55 8.40 8.24 3gxxB1 ASP 32 HA 0.30 0.06 0.65 -0.75 4.63 4.88 3gxxB1 ASP 32 HB2 0.12 0.14 0.15 -0.04 2.71 3.08 3gxxB1 ASP 32 HB3 0.11 -0.01 0.12 -0.04 2.70 2.87 3gxxB1 PHE 33 H 0.06 0.31 0.29 -0.55 8.34 8.44 3gxxB1 PHE 33 HA 0.26 0.21 0.97 -0.75 4.62 5.30 3gxxB1 PHE 33 HB2 0.14 -0.01 -0.02 -0.04 3.15 3.23 3gxxB1 PHE 33 HB3 0.26 0.08 -0.32 -0.04 3.06 3.04 3gxxB1 PHE 33 HD2 -0.01 0.13 -0.16 -0.04 7.28 7.20 3gxxB1 PHE 33 HE2 -0.28 -0.03 -0.17 -0.04 7.38 6.86 3gxxB1 PHE 33 HZ -0.64 -0.03 -0.06 -0.04 7.32 6.55 3gxxB1 VAL 34 H 0.28 0.59 0.42 -0.55 8.24 8.98 3gxxB1 VAL 34 HA 0.10 0.19 0.77 -0.75 4.13 4.43 3gxxB1 VAL 34 HB -0.13 0.16 0.08 -0.04 2.12 2.19 3gxxB1 VAL 34 HG13 -0.58 -0.01 -0.10 -0.04 0.97 0.24 3gxxB1 VAL 34 HG23 0.10 -0.03 -0.07 -0.04 0.95 0.91 3gxxB1 ILE 35 H 0.22 0.60 0.32 -0.55 8.25 8.83 3gxxB1 ILE 35 HA 0.08 0.19 0.98 -0.75 4.18 4.68 3gxxB1 ILE 35 HB 0.23 0.01 -0.02 -0.04 1.89 2.06 3gxxB1 ILE 35 HG12 0.21 0.03 -0.07 -0.04 1.49 1.62 3gxxB1 ILE 35 HG13 0.03 -0.07 -0.08 -0.04 1.21 1.05 3gxxB1 ILE 35 HG23 0.16 -0.00 -0.04 -0.04 0.93 1.01 3gxxB1 ILE 35 HD13 0.01 -0.01 -0.20 -0.04 0.88 0.65 3gxxB1 ARG 36 H 0.02 0.61 0.40 -0.55 8.46 8.94 3gxxB1 ARG 36 HA -0.46 0.37 0.99 -0.75 4.34 4.49 3gxxB1 ARG 36 HB2 0.05 0.14 0.20 -0.04 1.90 2.25 3gxxB1 ARG 36 HB3 0.03 -0.02 -0.16 -0.04 1.80 1.61 3gxxB1 ARG 36 HG2 0.12 -0.07 -0.22 -0.04 1.67 1.46 3gxxB1 ARG 36 HG3 0.07 0.09 -0.16 -0.04 1.67 1.63 3gxxB1 ARG 36 HD2 0.07 0.10 -0.45 -0.04 3.22 2.90 3gxxB1 ARG 36 HD3 0.10 -0.01 -0.39 -0.04 3.22 2.88 3gxxB1 GLN 37 H -0.03 0.48 0.33 -0.55 8.47 8.70 3gxxB1 GLN 37 HA 0.13 0.36 0.97 -0.75 4.36 5.06 3gxxB1 GLN 37 HB2 0.17 0.03 0.01 -0.04 2.15 2.31 3gxxB1 GLN 37 HB3 0.17 -0.02 -0.02 -0.04 2.02 2.11 3gxxB1 GLN 37 HG2 0.06 0.16 -0.29 -0.04 2.40 2.28 3gxxB1 GLN 37 HG3 0.08 -0.14 -0.41 -0.04 2.39 1.88 3gxxB1 GLN 37 HE21 0.07 0.00 -0.10 -0.04 6.97 6.90 3gxxB1 GLN 37 HE22 0.07 -0.10 -0.20 -0.04 7.69 7.42 3gxxB1 SER 38 H 0.12 0.60 0.17 -0.55 8.46 8.80 3gxxB1 SER 38 HA 0.05 0.02 0.94 -0.75 4.49 4.75 3gxxB1 SER 38 HB2 0.05 -0.02 -0.39 -0.04 3.95 3.54 3gxxB1 SER 38 HB3 0.06 0.09 -0.14 -0.04 3.93 3.90 3gxxB1 SER 39 H 0.04 0.07 0.11 -0.55 8.46 8.13 3gxxB1 SER 39 HA 0.06 0.36 1.06 -0.75 4.49 5.22 3gxxB1 SER 39 HB2 0.03 0.01 0.20 -0.04 3.95 4.16 3gxxB1 SER 39 HB3 0.05 0.05 0.01 -0.04 3.93 3.99 3gxxB1 ARG 40 H 0.03 0.11 -0.18 -0.55 8.46 7.87 3gxxB1 ARG 40 HA 0.02 0.20 0.95 -0.75 4.34 4.76 3gxxB1 ARG 40 HB2 0.01 -0.00 -0.03 -0.04 1.90 1.84 3gxxB1 ARG 40 HB3 0.01 -0.02 0.06 -0.04 1.80 1.81 3gxxB1 ARG 40 HG2 0.01 -0.12 -0.40 -0.04 1.67 1.12 3gxxB1 ARG 40 HG3 -0.01 -0.03 -0.04 -0.04 1.67 1.56 3gxxB1 ARG 40 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 3gxxB1 ARG 40 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 3gxxB1 GLY 41 H 0.02 0.08 0.13 -0.55 8.43 8.11 3gxxB1 GLY 41 HA2 0.02 0.03 0.33 -0.51 4.01 3.89 3gxxB1 GLY 41 HA3 0.02 -0.02 0.41 -0.51 4.01 3.91 3gxxB1 ASP 42 H 0.03 0.07 0.20 -0.55 8.40 8.16 3gxxB1 ASP 42 HA 0.04 0.18 0.35 -0.75 4.63 4.45 3gxxB1 ASP 42 HB2 0.03 -0.04 0.12 -0.04 2.71 2.78 3gxxB1 ASP 42 HB3 0.04 0.04 0.12 -0.04 2.70 2.86 3gxxB1 ASP 43 H 0.05 0.12 -0.01 -0.55 8.40 8.00 3gxxB1 ASP 43 HA 0.08 0.14 1.05 -0.75 4.63 5.15 3gxxB1 ASP 43 HB2 0.02 -0.02 0.12 -0.04 2.71 2.79 3gxxB1 ASP 43 HB3 -0.01 0.34 0.19 -0.04 2.70 3.19 3gxxB1 HIS 44 H 0.13 0.14 0.21 -0.55 8.41 8.35 3gxxB1 HIS 44 HA 0.05 0.47 0.86 -0.75 4.63 5.26 3gxxB1 HIS 44 HB2 0.06 -0.02 0.19 -0.04 3.26 3.45 3gxxB1 HIS 44 HB3 0.04 0.02 0.07 -0.04 3.20 3.29 3gxxB1 HIS 44 HD2 0.08 -0.03 -0.10 -0.04 6.97 6.88 3gxxB1 HIS 44 HE1 0.02 0.03 0.00 -0.04 7.75 7.75 3gxxB1 LEU 45 H -0.18 0.14 -0.03 -0.55 8.37 7.76 3gxxB1 LEU 45 HA 0.01 0.35 1.04 -0.75 4.35 4.99 3gxxB1 LEU 45 HB2 -0.18 0.05 0.11 -0.04 1.64 1.58 3gxxB1 LEU 45 HB3 -0.05 0.00 0.03 -0.04 1.64 1.58 3gxxB1 LEU 45 HG -0.93 -0.09 -0.16 -0.04 1.64 0.43 3gxxB1 LEU 45 HD13 -0.09 -0.00 -0.10 -0.04 0.93 0.69 3gxxB1 LEU 45 HD23 0.13 0.03 -0.10 -0.04 0.89 0.90 3gxxB1 ALA 46 H 0.05 0.64 0.33 -0.55 8.40 8.87 3gxxB1 ALA 46 HA 0.03 0.05 0.58 -0.75 4.34 4.25 3gxxB1 ALA 46 HB3 0.08 0.01 -0.17 -0.04 1.41 1.29 3gxxB1 ILE 47 H 0.06 0.60 0.29 -0.55 8.25 8.64 3gxxB1 ILE 47 HA 0.07 0.33 1.16 -0.75 4.18 4.99 3gxxB1 ILE 47 HB 0.05 -0.09 0.04 -0.04 1.89 1.84 3gxxB1 ILE 47 HG12 -0.22 0.02 -0.11 -0.04 1.49 1.14 3gxxB1 ILE 47 HG13 -0.08 -0.07 -0.12 -0.04 1.21 0.90 3gxxB1 ILE 47 HG23 -0.29 0.01 -0.16 -0.04 0.93 0.45 3gxxB1 ILE 47 HD13 -0.48 -0.01 -0.12 -0.04 0.88 0.24 3gxxB1 THR 48 H 0.19 0.63 0.34 -0.55 8.28 8.90 3gxxB1 THR 48 HA -0.03 0.40 1.16 -0.75 4.39 5.16 3gxxB1 THR 48 HB 0.09 -0.01 0.05 -0.04 4.32 4.41 3gxxB1 THR 48 HG23 -0.26 0.00 -0.22 -0.04 1.22 0.70 3gxxB1 TRP 49 H -0.17 0.46 0.34 -0.55 7.97 8.05 3gxxB1 TRP 49 HA 0.20 0.25 1.05 -0.75 4.62 5.37 3gxxB1 TRP 49 HB2 0.19 0.13 -0.05 -0.04 3.23 3.45 3gxxB1 TRP 49 HB3 0.27 -0.02 -0.11 -0.04 3.23 3.33 3gxxB1 TRP 49 HD1 0.03 -0.09 -0.39 -0.04 7.22 6.73 3gxxB1 TRP 49 HE1 0.16 -0.04 -0.20 -0.04 10.20 10.08 3gxxB1 TRP 49 HE3 0.07 0.14 -0.24 -0.04 7.59 7.51 3gxxB1 TRP 49 HZ2 0.07 -0.02 -0.10 -0.04 7.44 7.34 3gxxB1 TRP 49 HZ3 -0.01 0.05 -0.08 -0.04 7.13 7.05 3gxxB1 TRP 49 HH2 -0.01 0.00 -0.07 -0.04 7.19 7.07 3gxxB1 LYS 50 H 0.40 0.71 0.22 -0.55 8.42 9.19 3gxxB1 LYS 50 HA 0.03 0.09 0.59 -0.75 4.32 4.27 3gxxB1 LYS 50 HB2 0.26 0.01 -0.05 -0.04 1.87 2.04 3gxxB1 LYS 50 HB3 0.16 0.04 0.11 -0.04 1.79 2.06 3gxxB1 LYS 50 HG2 -0.08 -0.12 -0.37 -0.04 1.46 0.85 3gxxB1 LYS 50 HG3 -0.27 0.06 -0.05 -0.04 1.46 1.15 3gxxB1 LYS 50 HD2 0.11 0.19 -0.25 -0.04 1.69 1.70 3gxxB1 LYS 50 HD3 0.04 -0.11 -0.63 -0.04 1.68 0.94 3gxxB1 LYS 50 HE2 -0.06 -0.18 -0.33 -0.04 2.99 2.39 3gxxB1 LYS 50 HE3 -0.08 -0.14 -0.10 -0.04 2.99 2.62 3gxxB1 LEU 51 H -0.32 0.55 0.42 -0.55 8.37 8.47 3gxxB1 LEU 51 HA -0.02 0.09 0.57 -0.75 4.35 4.23 3gxxB1 LEU 51 HB2 -0.41 -0.04 -0.14 -0.04 1.64 1.01 3gxxB1 LEU 51 HB3 -0.24 -0.02 -0.19 -0.04 1.64 1.15 3gxxB1 LEU 51 HG -0.14 0.00 -0.07 -0.04 1.64 1.39 3gxxB1 LEU 51 HD13 -0.48 0.00 -0.07 -0.04 0.93 0.34 3gxxB1 LEU 51 HD23 -0.31 -0.01 -0.17 -0.04 0.89 0.36 3gxxB1 ASP 52 H -0.31 0.51 0.23 -0.55 8.40 8.28 3gxxB1 ASP 52 HA -0.08 0.08 0.32 -0.75 4.63 4.19 3gxxB1 ASP 52 HB2 -0.10 0.05 -0.27 -0.04 2.71 2.35 3gxxB1 ASP 52 HB3 -0.13 0.07 -0.09 -0.04 2.70 2.51 3gxxB1 LYS 53 H -0.09 0.13 0.11 -0.55 8.42 8.02 3gxxB1 LYS 53 HA -0.11 0.09 0.55 -0.75 4.32 4.09 3gxxB1 LYS 53 HB2 -0.05 0.04 0.15 -0.04 1.87 1.97 3gxxB1 LYS 53 HB3 -0.06 -0.02 0.14 -0.04 1.79 1.81 3gxxB1 LYS 53 HG2 -0.04 -0.02 -0.11 -0.04 1.46 1.24 3gxxB1 LYS 53 HG3 -0.04 0.02 -0.10 -0.04 1.46 1.30 3gxxB1 LYS 53 HD2 -0.02 0.03 0.05 -0.04 1.69 1.71 3gxxB1 LYS 53 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.60 3gxxB1 LYS 53 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.90 3gxxB1 LYS 53 HE3 -0.00 0.07 0.03 -0.04 2.99 3.04 3gxxB1 ASP 54 H -0.17 0.18 0.20 -0.55 8.40 8.07 3gxxB1 ASP 54 HA 0.02 0.01 0.29 -0.75 4.63 4.19 3gxxB1 ASP 54 HB2 -0.02 -0.05 -0.20 -0.04 2.71 2.40 3gxxB1 ASP 54 HB3 -0.05 0.12 0.03 -0.04 2.70 2.76 3gxxB1 LEU 55 H -0.76 0.54 -0.33 -0.55 8.37 7.27 3gxxB1 LEU 55 HA -0.26 0.15 0.86 -0.75 4.35 4.34 3gxxB1 LEU 55 HB2 -0.20 0.12 -0.25 -0.04 1.64 1.26 3gxxB1 LEU 55 HB3 -0.28 -0.15 -0.08 -0.04 1.64 1.09 3gxxB1 LEU 55 HG -0.18 0.00 -0.00 -0.04 1.64 1.42 3gxxB1 LEU 55 HD13 -0.08 0.01 0.01 -0.04 0.93 0.83 3gxxB1 LEU 55 HD23 -0.14 -0.02 -0.13 -0.04 0.89 0.56 3gxxB1 PHE 56 H -0.09 0.28 0.19 -0.55 8.34 8.18 3gxxB1 PHE 56 HA -0.28 0.22 1.05 -0.75 4.62 4.86 3gxxB1 PHE 56 HB2 -0.12 -0.05 -0.06 -0.04 3.15 2.89 3gxxB1 PHE 56 HB3 -0.31 0.08 -0.02 -0.04 3.06 2.76 3gxxB1 PHE 56 HD2 -0.06 0.04 -0.24 -0.04 7.28 6.98 3gxxB1 PHE 56 HE2 -0.03 0.05 -0.21 -0.04 7.38 7.15 3gxxB1 PHE 56 HZ -0.04 0.01 -0.11 -0.04 7.32 7.14 3gxxB1 GLN 57 H -0.60 0.62 0.38 -0.55 8.47 8.32 3gxxB1 GLN 57 HA -0.27 0.15 0.92 -0.75 4.36 4.41 3gxxB1 GLN 57 HB2 -2.06 0.03 0.06 -0.04 2.15 0.13 3gxxB1 GLN 57 HB3 -0.55 0.01 -0.12 -0.04 2.02 1.32 3gxxB1 GLN 57 HG2 -0.57 -0.00 -0.13 -0.04 2.40 1.65 3gxxB1 GLN 57 HG3 -0.88 0.02 -0.06 -0.04 2.39 1.42 3gxxB1 GLN 57 HE21 0.04 -0.01 -0.00 -0.04 6.97 6.96 3gxxB1 GLN 57 HE22 0.11 -0.00 -0.06 -0.04 7.69 7.69 3gxxB1 HIS 58 H 0.03 0.24 0.17 -0.55 8.41 8.30 3gxxB1 HIS 58 HA 0.05 0.42 1.16 -0.75 4.63 5.52 3gxxB1 HIS 58 HB2 0.01 -0.04 0.08 -0.04 3.26 3.26 3gxxB1 HIS 58 HB3 0.03 0.00 -0.10 -0.04 3.20 3.09 3gxxB1 HIS 58 HD2 -0.01 0.04 -0.19 -0.04 6.97 6.76 3gxxB1 HIS 58 HE1 -0.08 0.10 -0.08 -0.04 7.75 7.65 3gxxB1 VAL 59 H 0.18 0.72 0.34 -0.55 8.24 8.94 3gxxB1 VAL 59 HA 0.13 0.12 0.97 -0.75 4.13 4.59 3gxxB1 VAL 59 HB 0.16 -0.02 0.00 -0.04 2.12 2.21 3gxxB1 VAL 59 HG13 0.13 0.04 0.07 -0.04 0.97 1.16 3gxxB1 VAL 59 HG23 0.33 0.04 -0.27 -0.04 0.95 1.01 3gxxB1 ASP 60 H 0.08 0.10 0.18 -0.55 8.40 8.21 3gxxB1 ASP 60 HA 0.04 0.20 0.75 -0.75 4.63 4.87 3gxxB1 ASP 60 HB2 0.04 -0.07 0.11 -0.04 2.71 2.76 3gxxB1 ASP 60 HB3 0.03 0.06 -0.01 -0.04 2.70 2.74 3gxxB1 ILE 61 H 0.00 0.59 0.16 -0.55 8.25 8.46 3gxxB1 ILE 61 HA 0.02 0.27 0.95 -0.75 4.18 4.67 3gxxB1 ILE 61 HB -0.05 -0.06 -0.01 -0.04 1.89 1.73 3gxxB1 ILE 61 HG12 -0.04 0.05 -0.22 -0.04 1.49 1.23 3gxxB1 ILE 61 HG13 -0.01 -0.06 -0.33 -0.04 1.21 0.76 3gxxB1 ILE 61 HG23 -0.02 0.02 -0.19 -0.04 0.93 0.70 3gxxB1 ILE 61 HD13 -0.06 -0.00 -0.20 -0.04 0.88 0.58 3gxxB1 GLN 62 H 0.03 0.60 0.27 -0.55 8.47 8.82 3gxxB1 GLN 62 HA 0.02 0.10 0.80 -0.75 4.36 4.52 3gxxB1 GLN 62 HB2 0.03 -0.05 0.15 -0.04 2.15 2.23 3gxxB1 GLN 62 HB3 0.03 0.08 0.07 -0.04 2.02 2.15 3gxxB1 GLN 62 HG2 0.03 -0.01 -0.04 -0.04 2.40 2.34 3gxxB1 GLN 62 HG3 0.03 0.04 -0.02 -0.04 2.39 2.40 3gxxB1 GLN 62 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.93 3gxxB1 GLN 62 HE22 0.03 0.01 -0.01 -0.04 7.69 7.67 3gxxB1 GLU 63 H 0.04 0.22 0.15 -0.55 8.60 8.46 3gxxB1 GLU 63 HA 0.03 0.45 0.86 -0.75 4.29 4.88 3gxxB1 GLU 63 HB2 0.07 -0.03 0.14 -0.04 2.09 2.23 3gxxB1 GLU 63 HB3 0.05 0.09 0.07 -0.04 1.99 2.16 3gxxB1 GLU 63 HG2 0.04 0.06 -0.08 -0.04 2.34 2.31 3gxxB1 GLU 63 HG3 0.02 -0.09 -0.09 -0.04 2.34 2.14 3gxxB1 GLU 65 HA 0.02 0.08 0.37 -0.75 4.29 4.00 3gxxB1 GLU 65 HB2 0.01 -0.13 0.21 -0.04 2.09 2.14 3gxxB1 GLU 65 HB3 0.01 -0.09 0.06 -0.04 1.99 1.93 3gxxB1 GLU 65 HG2 0.01 0.01 0.11 -0.04 2.34 2.43 3gxxB1 GLU 65 HG3 0.01 -0.00 0.05 -0.04 2.34 2.36 3gxxB1 LYS 66 H 0.01 0.13 0.14 -0.55 8.42 8.15 3gxxB1 LYS 66 HA 0.01 -0.03 0.31 -0.75 4.32 3.86 3gxxB1 LYS 66 HB2 0.02 0.22 0.06 -0.04 1.87 2.13 3gxxB1 LYS 66 HB3 0.01 -0.04 0.16 -0.04 1.79 1.88 3gxxB1 LYS 66 HG2 0.01 0.03 -0.23 -0.04 1.46 1.23 3gxxB1 LYS 66 HG3 0.01 -0.03 -0.10 -0.04 1.46 1.30 3gxxB1 LYS 66 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 3gxxB1 LYS 66 HD3 0.01 -0.01 0.03 -0.04 1.68 1.68 3gxxB1 LYS 66 HE2 0.01 0.02 -0.09 -0.04 2.99 2.89 3gxxB1 LYS 66 HE3 -0.00 -0.03 -0.08 -0.04 2.99 2.85 3gxxB1 GLU 67 H 0.01 0.04 -0.53 -0.55 8.60 7.58 3gxxB1 GLU 67 HA 0.01 0.11 0.15 -0.75 4.29 3.80 3gxxB1 GLU 67 HB2 0.02 0.10 -0.35 -0.04 2.09 1.81 3gxxB1 GLU 67 HB3 0.01 0.11 -0.72 -0.04 1.99 1.35 3gxxB1 GLU 67 HG2 0.01 0.01 -0.14 -0.04 2.34 2.18 3gxxB1 GLU 67 HG3 0.01 -0.06 0.07 -0.04 2.34 2.32 3gxxB1 GLY 73 HA2 0.01 -0.07 0.19 -0.51 4.01 3.63 3gxxB1 GLY 73 HA3 0.02 -0.06 0.20 -0.51 4.01 3.67 3gxxB1 LYS 74 H 0.05 0.22 0.20 -0.55 8.42 8.33 3gxxB1 LYS 74 HA 0.04 0.27 1.03 -0.75 4.32 4.90 3gxxB1 LYS 74 HB2 0.03 0.26 0.01 -0.04 1.87 2.13 3gxxB1 LYS 74 HB3 0.03 -0.06 0.03 -0.04 1.79 1.75 3gxxB1 LYS 74 HG2 0.01 0.06 -0.08 -0.04 1.46 1.40 3gxxB1 LYS 74 HG3 -0.00 -0.09 -0.34 -0.04 1.46 0.99 3gxxB1 LYS 74 HD2 0.01 0.05 -0.13 -0.04 1.69 1.57 3gxxB1 LYS 74 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.57 3gxxB1 LYS 74 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.87 3gxxB1 LYS 74 HE3 -0.04 -0.03 -0.10 -0.04 2.99 2.78 3gxxB1 VAL 75 H 0.04 0.17 0.21 -0.55 8.24 8.11 3gxxB1 VAL 75 HA 0.06 0.22 0.91 -0.75 4.13 4.57 3gxxB1 VAL 75 HB 0.04 0.02 -0.10 -0.04 2.12 2.04 3gxxB1 VAL 75 HG13 0.02 -0.00 -0.08 -0.04 0.97 0.86 3gxxB1 VAL 75 HG23 -0.03 0.01 -0.12 -0.04 0.95 0.76 3gxxB1 LEU 76 H 0.06 0.83 0.36 -0.55 8.37 9.07 3gxxB1 LEU 76 HA 0.05 0.34 0.96 -0.75 4.35 4.95 3gxxB1 LEU 76 HB2 0.12 -0.11 -0.02 -0.04 1.64 1.59 3gxxB1 LEU 76 HB3 0.05 -0.03 -0.09 -0.04 1.64 1.53 3gxxB1 LEU 76 HG 0.05 0.12 -0.31 -0.04 1.64 1.46 3gxxB1 LEU 76 HD13 -0.02 -0.03 -0.35 -0.04 0.93 0.48 3gxxB1 LEU 76 HD23 0.01 0.03 -0.16 -0.04 0.89 0.73 3gxxB1 VAL 77 H 0.05 0.70 0.30 -0.55 8.24 8.75 3gxxB1 VAL 77 HA 0.08 0.41 1.10 -0.75 4.13 4.96 3gxxB1 VAL 77 HB 0.03 -0.09 0.09 -0.04 2.12 2.11 3gxxB1 VAL 77 HG13 0.01 -0.04 -0.18 -0.04 0.97 0.72 3gxxB1 VAL 77 HG23 0.01 0.04 -0.29 -0.04 0.95 0.66 3gxxB1 VAL 78 H 0.15 0.82 0.24 -0.55 8.24 8.91 3gxxB1 VAL 78 HA 0.09 0.23 1.08 -0.75 4.13 4.77 3gxxB1 VAL 78 HB 0.27 0.02 0.06 -0.04 2.12 2.44 3gxxB1 VAL 78 HG13 0.10 0.04 -0.11 -0.04 0.97 0.96 3gxxB1 VAL 78 HG23 0.07 0.01 -0.24 -0.04 0.95 0.75 3gxxB1 GLU 79 H 0.07 0.18 0.09 -0.55 8.60 8.40 3gxxB1 GLU 79 HA 0.06 -0.00 0.31 -0.75 4.29 3.90 3gxxB1 GLU 79 HB2 0.09 0.17 -0.04 -0.04 2.09 2.26 3gxxB1 GLU 79 HB3 0.06 0.02 0.16 -0.04 1.99 2.19 3gxxB1 GLU 79 HG2 0.12 -0.06 -0.09 -0.04 2.34 2.28 3gxxB1 GLU 79 HG3 0.13 0.04 -0.05 -0.04 2.34 2.41 3gxxB1 GLY 80 H 0.03 0.02 -0.14 -0.55 8.43 7.79 3gxxB1 GLY 80 HA2 0.00 -0.03 0.22 -0.51 4.01 3.69 3gxxB1 GLY 80 HA3 0.00 0.07 0.45 -0.51 4.01 4.02 3gxxB1 GLN 81 H 0.00 -0.01 -0.28 -0.55 8.47 7.64 3gxxB1 GLN 81 HA -0.12 0.07 0.49 -0.75 4.36 4.04 3gxxB1 GLN 81 HB2 -0.06 0.14 -0.03 -0.04 2.15 2.15 3gxxB1 GLN 81 HB3 0.02 0.30 0.00 -0.04 2.02 2.31 3gxxB1 GLN 81 HG2 -0.10 -0.03 -0.07 -0.04 2.40 2.15 3gxxB1 GLN 81 HG3 -0.67 0.02 -0.33 -0.04 2.39 1.38 3gxxB1 GLN 81 HE21 -0.18 -0.03 0.02 -0.04 6.97 6.74 3gxxB1 GLN 81 HE22 -0.43 0.00 -0.03 -0.04 7.69 7.19 3gxxB1 ARG 82 H -0.29 0.18 0.14 -0.55 8.46 7.94 3gxxB1 ARG 82 HA -0.11 0.33 0.75 -0.75 4.34 4.56 3gxxB1 ARG 82 HB2 -0.16 -0.02 0.05 -0.04 1.90 1.72 3gxxB1 ARG 82 HB3 -0.14 0.05 -0.06 -0.04 1.80 1.60 3gxxB1 ARG 82 HG2 -0.04 0.05 -0.18 -0.04 1.67 1.45 3gxxB1 ARG 82 HG3 -0.07 -0.13 -0.27 -0.04 1.67 1.16 3gxxB1 ARG 82 HD2 -0.04 -0.02 -0.11 -0.04 3.22 3.01 3gxxB1 ARG 82 HD3 -0.06 -0.00 -0.07 -0.04 3.22 3.04 3gxxB1 TYR 83 H 0.00 0.68 0.43 -0.55 8.29 8.85 3gxxB1 TYR 83 HA -0.16 0.10 0.79 -0.75 4.56 4.53 3gxxB1 TYR 83 HB2 -0.05 0.03 0.03 -0.04 3.06 3.04 3gxxB1 TYR 83 HB3 -0.04 -0.11 0.09 -0.04 2.98 2.88 3gxxB1 TYR 83 HD2 -0.03 -0.01 -0.15 -0.04 7.15 6.92 3gxxB1 TYR 83 HE2 -0.01 0.03 -0.13 -0.04 6.85 6.69 3gxxB1 HIS 84 H -0.02 0.11 0.20 -0.55 8.41 8.15 3gxxB1 HIS 84 HA 0.05 0.27 0.99 -0.75 4.63 5.19 3gxxB1 HIS 84 HB2 0.05 -0.08 0.09 -0.04 3.26 3.28 3gxxB1 HIS 84 HB3 0.04 0.09 0.15 -0.04 3.20 3.43 3gxxB1 HIS 84 HD2 0.02 0.09 -0.05 -0.04 6.97 6.98 3gxxB1 HIS 84 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 3gxxB1 ASP 85 H 0.14 0.10 0.05 -0.55 8.40 8.14 3gxxB1 ASP 85 HA 0.06 0.28 0.68 -0.75 4.63 4.90 3gxxB1 ASP 85 HB2 0.12 -0.02 0.03 -0.04 2.71 2.80 3gxxB1 ASP 85 HB3 0.05 -0.23 -0.06 -0.04 2.70 2.43 3gxxB1 LEU 86 H -0.04 0.27 0.14 -0.55 8.37 8.19 3gxxB1 LEU 86 HA -0.17 0.14 0.55 -0.75 4.35 4.12 3gxxB1 LEU 86 HB2 -0.18 0.07 0.16 -0.04 1.64 1.65 3gxxB1 LEU 86 HB3 -0.61 0.02 -0.00 -0.04 1.64 1.01 3gxxB1 LEU 86 HG -0.35 -0.02 -0.02 -0.04 1.64 1.22 3gxxB1 LEU 86 HD13 -0.12 -0.00 -0.02 -0.04 0.93 0.75 3gxxB1 LEU 86 HD23 -0.10 0.04 0.05 -0.04 0.89 0.83 3gxxB1 ASP 87 H -0.00 0.12 -0.06 -0.55 8.40 7.90 3gxxB1 ASP 87 HA 0.08 0.09 0.35 -0.75 4.63 4.39 3gxxB1 ASP 87 HB2 0.07 -0.05 0.06 -0.04 2.71 2.74 3gxxB1 ASP 87 HB3 0.08 0.07 -0.04 -0.04 2.70 2.77 3gxxB1 GLN 88 H 0.04 0.07 -0.26 -0.55 8.47 7.76 3gxxB1 GLN 88 HA 0.05 0.09 0.47 -0.75 4.36 4.21 3gxxB1 GLN 88 HB2 0.26 0.04 0.06 -0.04 2.15 2.47 3gxxB1 GLN 88 HB3 0.21 0.07 0.10 -0.04 2.02 2.36 3gxxB1 GLN 88 HG2 0.11 0.05 0.04 -0.04 2.40 2.56 3gxxB1 GLN 88 HG3 0.13 -0.11 0.10 -0.04 2.39 2.47 3gxxB1 GLN 88 HE21 0.14 0.05 0.05 -0.04 6.97 7.17 3gxxB1 GLN 88 HE22 0.11 0.03 0.04 -0.04 7.69 7.83 3gxxB1 ILE 89 H -0.24 0.31 -0.29 -0.55 8.25 7.49 3gxxB1 ILE 89 HA -0.57 0.06 0.45 -0.75 4.18 3.37 3gxxB1 ILE 89 HB -0.33 0.16 0.19 -0.04 1.89 1.86 3gxxB1 ILE 89 HG12 -1.58 0.01 -0.07 -0.04 1.49 -0.19 3gxxB1 ILE 89 HG13 -0.84 -0.01 0.01 -0.04 1.21 0.33 3gxxB1 ILE 89 HG23 -0.44 -0.00 -0.15 -0.04 0.93 0.29 3gxxB1 ILE 89 HD13 -0.24 -0.01 -0.12 -0.04 0.88 0.47 3gxxB1 ILE 90 H -0.13 0.53 -0.03 -0.55 8.25 8.07 3gxxB1 ILE 90 HA -0.08 0.04 0.24 -0.75 4.18 3.61 3gxxB1 ILE 90 HB 0.03 0.09 0.11 -0.04 1.89 2.09 3gxxB1 ILE 90 HG12 -0.11 0.01 -0.20 -0.04 1.49 1.15 3gxxB1 ILE 90 HG13 0.21 -0.03 -0.05 -0.04 1.21 1.29 3gxxB1 ILE 90 HG23 -0.03 0.00 -0.12 -0.04 0.93 0.74 3gxxB1 ILE 90 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.68 3gxxB1 VAL 91 H -0.02 0.50 -0.26 -0.55 8.24 7.92 3gxxB1 VAL 91 HA 0.01 0.00 0.37 -0.75 4.13 3.76 3gxxB1 VAL 91 HB 0.01 0.09 0.17 -0.04 2.12 2.35 3gxxB1 VAL 91 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.85 3gxxB1 VAL 91 HG23 0.04 0.01 0.02 -0.04 0.95 0.97 3gxxB1 GLU 92 H -0.06 0.40 -0.30 -0.55 8.60 8.09 3gxxB1 GLU 92 HA -0.11 0.00 0.30 -0.75 4.29 3.73 3gxxB1 GLU 92 HB2 -0.04 0.10 0.20 -0.04 2.09 2.32 3gxxB1 GLU 92 HB3 -0.19 -0.03 -0.01 -0.04 1.99 1.71 3gxxB1 GLU 92 HG2 -0.01 -0.06 -0.00 -0.04 2.34 2.22 3gxxB1 GLU 92 HG3 0.13 0.12 0.07 -0.04 2.34 2.62 3gxxB1 TYR 93 H -0.10 0.61 -0.01 -0.55 8.29 8.24 3gxxB1 TYR 93 HA -0.56 0.03 0.57 -0.75 4.56 3.85 3gxxB1 TYR 93 HB2 -1.35 0.05 0.02 -0.04 3.06 1.74 3gxxB1 TYR 93 HB3 -1.76 0.04 0.03 -0.04 2.98 1.25 3gxxB1 TYR 93 HD2 -0.90 0.13 -0.01 -0.04 7.15 6.32 3gxxB1 TYR 93 HE2 -0.77 -0.01 -0.10 -0.04 6.85 5.93 3gxxB1 LEU 94 H -0.10 0.41 -0.41 -0.55 8.37 7.72 3gxxB1 LEU 94 HA 0.12 0.14 0.80 -0.75 4.35 4.65 3gxxB1 LEU 94 HB2 0.04 0.14 0.15 -0.04 1.64 1.92 3gxxB1 LEU 94 HB3 0.07 -0.06 -0.03 -0.04 1.64 1.58 3gxxB1 LEU 94 HG 0.20 0.07 -0.03 -0.04 1.64 1.83 3gxxB1 LEU 94 HD13 0.14 -0.03 -0.06 -0.04 0.93 0.94 3gxxB1 LEU 94 HD23 0.29 0.01 0.00 -0.04 0.89 1.15 3gxxB1 GLN 95 H -0.07 0.55 0.10 -0.55 8.47 8.49 3gxxB1 GLN 95 HA -0.04 0.01 0.49 -0.75 4.36 4.08 3gxxB1 GLN 95 HB2 -0.11 0.09 0.13 -0.04 2.15 2.23 3gxxB1 GLN 95 HB3 -0.06 -0.04 0.02 -0.04 2.02 1.90 3gxxB1 GLN 95 HG2 -0.02 -0.07 0.06 -0.04 2.40 2.33 3gxxB1 GLN 95 HG3 -0.04 0.49 0.15 -0.04 2.39 2.95 3gxxB1 GLN 95 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.82 3gxxB1 GLN 95 HE22 -0.05 0.03 -0.05 -0.04 7.69 7.58 3gxxB1 ASN 96 H -0.24 0.62 -0.09 -0.55 8.53 8.27 3gxxB1 ASN 96 HA -0.19 0.01 0.45 -0.75 4.76 4.28 3gxxB1 ASN 96 HB2 -0.57 0.07 0.12 -0.04 2.88 2.45 3gxxB1 ASN 96 HB3 -0.46 0.12 0.10 -0.04 2.79 2.51 3gxxB1 ASN 96 HD21 -0.77 -0.04 -0.06 -0.04 7.03 6.12 3gxxB1 ASN 96 HD22 -1.09 0.03 -0.02 -0.04 7.74 6.62 3gxxB1 LYS 97 H -0.10 0.38 -0.24 -0.55 8.42 7.90 3gxxB1 LYS 97 HA 0.03 -0.00 0.34 -0.75 4.32 3.93 3gxxB1 LYS 97 HB2 0.12 0.11 0.12 -0.04 1.87 2.18 3gxxB1 LYS 97 HB3 0.08 0.06 0.20 -0.04 1.79 2.09 3gxxB1 LYS 97 HG2 0.07 -0.03 -0.27 -0.04 1.46 1.19 3gxxB1 LYS 97 HG3 0.07 0.02 -0.10 -0.04 1.46 1.42 3gxxB1 LYS 97 HD2 0.17 -0.02 -0.34 -0.04 1.69 1.45 3gxxB1 LYS 97 HD3 0.16 -0.05 -0.08 -0.04 1.68 1.67 3gxxB1 LYS 97 HE2 0.07 -0.03 -0.09 -0.04 2.99 2.90 3gxxB1 LYS 97 HE3 0.08 0.09 -0.08 -0.04 2.99 3.03 3gxxB1 ILE 98 H -0.00 0.68 -0.16 -0.55 8.25 8.22 3gxxB1 ILE 98 HA 0.02 0.01 0.38 -0.75 4.18 3.84 3gxxB1 ILE 98 HB -0.01 0.04 0.11 -0.04 1.89 2.00 3gxxB1 ILE 98 HG12 0.03 -0.06 0.01 -0.04 1.49 1.43 3gxxB1 ILE 98 HG13 0.04 0.02 0.01 -0.04 1.21 1.24 3gxxB1 ILE 98 HG23 0.01 -0.03 -0.06 -0.04 0.93 0.81 3gxxB1 ILE 98 HD13 0.03 -0.03 -0.16 -0.04 0.88 0.67 3gxxB1 ARG 99 H -0.03 0.49 -0.45 -0.55 8.46 7.91 3gxxB1 ARG 99 HA -0.02 -0.01 0.51 -0.75 4.34 4.08 3gxxB1 ARG 99 HB2 -0.06 0.27 0.26 -0.04 1.90 2.33 3gxxB1 ARG 99 HB3 -0.04 -0.07 -0.02 -0.04 1.80 1.62 3gxxB1 ARG 99 HG2 -0.03 -0.08 0.02 -0.04 1.67 1.53 3gxxB1 ARG 99 HG3 -0.03 -0.05 0.03 -0.04 1.67 1.58 3gxxB1 ARG 99 HD2 -0.05 0.13 -0.09 -0.04 3.22 3.16 3gxxB1 ARG 99 HD3 -0.07 -0.05 -0.10 -0.04 3.22 2.96 3gxxB1 LEU 100 H -0.01 0.42 -0.22 -0.55 8.37 8.02 3gxxB1 LEU 100 HA 0.01 0.14 0.47 -0.75 4.35 4.22 3gxxB1 LEU 100 HB2 0.03 0.17 0.11 -0.04 1.64 1.91 3gxxB1 LEU 100 HB3 0.03 -0.09 0.20 -0.04 1.64 1.73 3gxxB1 LEU 100 HG 0.01 0.05 -0.06 -0.04 1.64 1.60 3gxxB1 LEU 100 HD13 0.10 -0.03 -0.06 -0.04 0.93 0.90 3gxxB1 LEU 100 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.87 3gxxB1 LEU 101 H 0.00 0.41 -1.22 -0.55 8.37 7.01 3gxxB1 LEU 101 HA 0.01 -0.10 0.52 -0.75 4.35 4.03 3gxxB1 LEU 101 HB2 0.02 0.00 0.07 -0.04 1.64 1.69 3gxxB1 LEU 101 HB3 0.02 0.13 -0.26 -0.04 1.64 1.48 3gxxB1 LEU 101 HG 0.01 -0.04 0.00 -0.04 1.64 1.58 3gxxB1 LEU 101 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.87 3gxxB1 LEU 101 HD23 0.02 0.08 0.10 -0.04 0.89 1.04 3gxxB1 ASN 102 H 0.00 0.07 0.02 -0.55 8.53 8.08 3gxxB1 ASN 102 HA 0.00 0.07 0.07 -0.75 4.76 4.16 3gxxB1 ASN 102 HB2 0.00 0.11 0.04 -0.04 2.88 2.98 3gxxB1 ASN 102 HB3 0.00 0.00 0.02 -0.04 2.79 2.77 3gxxB1 ASN 102 HD21 -0.00 -0.02 0.05 -0.04 7.03 7.02 3gxxB1 ASN 102 HD22 -0.00 0.06 0.05 -0.04 7.74 7.80