============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 10 1.040 -22.623 -39.030 -62.327 -99.200 -91.000 TRP6 10 1.020 -23.323 -40.495 -64.038 -99.200 -91.000 PHE 13 1.000 -24.556 -35.018 -59.578 -99.200 -91.000 HIS 17 0.900 -29.044 -40.427 -52.199 -99.200 -91.000 PHE 22 1.000 -32.441 -33.864 -44.720 -99.200 -91.000 TRP 25 1.040 -33.425 -31.345 -39.831 -99.200 -91.000 TRP6 25 1.020 -31.181 -31.240 -39.112 -99.200 -91.000 PHE 27 1.000 -34.630 -26.603 -36.396 -99.200 -91.000 PHE 43 1.000 -27.258 -27.064 -46.059 -99.200 -91.000 HIS 45 0.900 -30.280 -37.667 -40.785 -99.200 -91.000 PHE 58 1.000 -24.525 -33.442 -53.564 -99.200 -91.000 PHE 59 1.000 -21.902 -30.652 -57.530 -99.200 -91.000 PHE 61 1.000 -17.085 -32.572 -50.386 -99.200 -91.000 TRP 67 1.040 -28.865 -26.225 -39.795 -99.200 -91.000 TRP6 67 1.020 -29.194 -25.201 -41.894 -99.200 -91.000 HIS 77 0.900 -23.116 -24.697 -50.113 -99.200 -91.000 HIS 80 0.900 -21.746 -19.865 -43.368 -99.200 -91.000 PHE 86 1.000 -28.504 -28.508 -55.307 -99.200 -91.000 PHE 93 1.000 -30.929 -36.999 -63.213 -99.200 -91.000 PHE 101 1.000 -25.638 -36.166 -64.811 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xoxB1 MET 1 HA -0.01 0.01 0.17 -0.75 4.52 3.95 1xoxB1 MET 1 HB2 -0.01 -0.03 -0.08 -0.04 2.15 2.00 1xoxB1 MET 1 HB3 -0.00 0.03 0.01 -0.04 2.03 2.03 1xoxB1 MET 1 HG2 -0.00 0.03 0.04 -0.04 2.63 2.66 1xoxB1 MET 1 HG3 -0.01 -0.15 0.11 -0.04 2.56 2.47 1xoxB1 MET 1 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.07 1xoxB1 GLY 2 H -0.01 0.11 0.08 -0.55 8.43 8.07 1xoxB1 GLY 2 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.79 1xoxB1 GLY 2 HA3 -0.01 0.08 0.48 -0.51 4.01 4.05 1xoxB1 ALA 3 H -0.01 0.12 0.06 -0.55 8.40 8.02 1xoxB1 ALA 3 HA -0.02 0.17 0.87 -0.75 4.34 4.60 1xoxB1 ALA 3 HB3 -0.00 0.01 -0.09 -0.04 1.41 1.28 1xoxB1 PRO 4 HA -0.06 0.05 0.32 -0.51 4.44 4.23 1xoxB1 PRO 4 HB2 -0.13 -0.01 -0.01 -0.04 2.28 2.10 1xoxB1 PRO 4 HB3 -0.16 0.01 0.12 -0.04 2.02 1.95 1xoxB1 PRO 4 HG2 -0.15 0.01 0.08 -0.04 2.03 1.93 1xoxB1 PRO 4 HG3 -0.12 0.04 0.09 -0.04 2.03 2.00 1xoxB1 PRO 4 HD2 -0.05 0.11 0.17 -0.04 3.68 3.87 1xoxB1 PRO 4 HD3 -0.05 0.19 0.20 -0.04 3.65 3.96 1xoxB1 THR 5 H -0.06 0.10 0.06 -0.55 8.28 7.83 1xoxB1 THR 5 HA -0.03 0.29 0.84 -0.75 4.39 4.74 1xoxB1 THR 5 HB -0.02 0.00 0.20 -0.04 4.32 4.47 1xoxB1 THR 5 HG23 -0.02 0.03 -0.03 -0.04 1.22 1.16 1xoxB1 LEU 6 H -0.05 0.17 -0.39 -0.55 8.37 7.55 1xoxB1 LEU 6 HA 0.02 0.16 0.76 -0.75 4.35 4.54 1xoxB1 LEU 6 HB2 -0.05 -0.06 0.00 -0.04 1.64 1.49 1xoxB1 LEU 6 HB3 0.06 0.13 -0.13 -0.04 1.64 1.66 1xoxB1 LEU 6 HG -0.03 -0.04 -0.10 -0.04 1.64 1.43 1xoxB1 LEU 6 HD13 -0.31 -0.00 -0.02 -0.04 0.93 0.55 1xoxB1 LEU 6 HD23 0.37 0.00 -0.00 -0.04 0.89 1.22 1xoxB1 PRO 7 HA -0.07 0.17 0.40 -0.51 4.44 4.42 1xoxB1 PRO 7 HB2 -0.21 -0.09 0.07 -0.04 2.28 2.01 1xoxB1 PRO 7 HB3 -0.10 0.08 0.10 -0.04 2.02 2.07 1xoxB1 PRO 7 HG2 -0.39 -0.11 0.02 -0.04 2.03 1.51 1xoxB1 PRO 7 HG3 -0.14 0.08 0.07 -0.04 2.03 2.00 1xoxB1 PRO 7 HD2 0.09 0.05 0.18 -0.04 3.68 3.96 1xoxB1 PRO 7 HD3 0.02 0.23 0.21 -0.04 3.65 4.07 1xoxB1 PRO 8 HA -0.09 0.09 0.31 -0.51 4.44 4.24 1xoxB1 PRO 8 HB2 -0.10 0.03 -0.04 -0.04 2.28 2.13 1xoxB1 PRO 8 HB3 -0.06 0.06 0.10 -0.04 2.02 2.07 1xoxB1 PRO 8 HG2 -0.07 0.04 0.06 -0.04 2.03 2.03 1xoxB1 PRO 8 HG3 -0.05 0.08 0.07 -0.04 2.03 2.09 1xoxB1 PRO 8 HD2 -0.12 0.07 0.17 -0.04 3.68 3.76 1xoxB1 PRO 8 HD3 -0.08 0.17 0.20 -0.04 3.65 3.90 1xoxB1 ALA 9 H -0.32 0.01 -0.60 -0.55 8.40 6.94 1xoxB1 ALA 9 HA -0.39 0.06 0.30 -0.75 4.34 3.56 1xoxB1 ALA 9 HB3 -1.40 0.02 0.04 -0.04 1.41 0.02 1xoxB1 TRP 10 H -0.57 0.13 -0.13 -0.55 7.97 6.85 1xoxB1 TRP 10 HA 0.05 0.21 0.85 -0.75 4.62 4.98 1xoxB1 TRP 10 HB2 -0.04 0.01 0.18 -0.04 3.23 3.33 1xoxB1 TRP 10 HB3 -1.39 0.01 0.09 -0.04 3.23 1.90 1xoxB1 TRP 10 HD1 -0.35 0.05 -0.09 -0.04 7.22 6.80 1xoxB1 TRP 10 HE1 -0.20 0.02 -0.03 -0.04 10.20 9.96 1xoxB1 TRP 10 HE3 0.18 0.03 0.01 -0.04 7.59 7.77 1xoxB1 TRP 10 HZ2 -0.05 0.01 -0.01 -0.04 7.44 7.35 1xoxB1 TRP 10 HZ3 0.12 0.02 0.01 -0.04 7.13 7.24 1xoxB1 TRP 10 HH2 0.06 0.01 0.00 -0.04 7.19 7.23 1xoxB1 GLN 11 H 0.03 0.45 -0.43 -0.55 8.47 7.98 1xoxB1 GLN 11 HA -0.02 0.08 0.46 -0.75 4.36 4.13 1xoxB1 GLN 11 HB2 -0.14 0.13 0.04 -0.04 2.15 2.14 1xoxB1 GLN 11 HB3 -0.52 0.00 -0.06 -0.04 2.02 1.40 1xoxB1 GLN 11 HG2 -0.10 -0.03 -0.13 -0.04 2.40 2.10 1xoxB1 GLN 11 HG3 -0.10 -0.01 -0.26 -0.04 2.39 1.98 1xoxB1 GLN 11 HE21 -0.06 -0.00 -0.06 -0.04 6.97 6.81 1xoxB1 GLN 11 HE22 0.11 0.00 -0.07 -0.04 7.69 7.69 1xoxB1 PRO 12 HA -0.23 0.07 0.30 -0.51 4.44 4.06 1xoxB1 PRO 12 HB2 -0.40 0.01 -0.07 -0.04 2.28 1.78 1xoxB1 PRO 12 HB3 -0.73 0.06 0.05 -0.04 2.02 1.37 1xoxB1 PRO 12 HG2 0.10 0.05 0.07 -0.04 2.03 2.21 1xoxB1 PRO 12 HG3 -0.09 0.07 0.06 -0.04 2.03 2.03 1xoxB1 PRO 12 HD2 0.17 0.08 0.12 -0.04 3.68 4.00 1xoxB1 PRO 12 HD3 -0.14 0.17 0.16 -0.04 3.65 3.79 1xoxB1 PHE 13 H 0.52 0.03 -0.91 -0.55 8.34 7.44 1xoxB1 PHE 13 HA 0.05 0.03 0.24 -0.75 4.62 4.19 1xoxB1 PHE 13 HB2 0.37 0.28 -0.05 -0.04 3.15 3.71 1xoxB1 PHE 13 HB3 0.26 -0.05 -0.03 -0.04 3.06 3.19 1xoxB1 PHE 13 HD2 0.27 -0.04 -0.06 -0.04 7.28 7.41 1xoxB1 PHE 13 HE2 0.24 0.03 0.01 -0.04 7.38 7.62 1xoxB1 PHE 13 HZ 0.39 -0.04 -0.14 -0.04 7.32 7.50 1xoxB1 LEU 14 H 0.13 0.59 -0.40 -0.55 8.37 8.15 1xoxB1 LEU 14 HA 0.18 -0.01 0.55 -0.75 4.35 4.31 1xoxB1 LEU 14 HB2 0.05 0.00 0.07 -0.04 1.64 1.73 1xoxB1 LEU 14 HB3 0.02 -0.15 0.09 -0.04 1.64 1.56 1xoxB1 LEU 14 HG 0.04 0.30 0.16 -0.04 1.64 2.10 1xoxB1 LEU 14 HD13 -0.11 -0.02 0.03 -0.04 0.93 0.79 1xoxB1 LEU 14 HD23 -0.06 -0.04 -0.05 -0.04 0.89 0.70 1xoxB1 LYS 15 H 0.08 0.07 0.20 -0.55 8.42 8.22 1xoxB1 LYS 15 HA 0.02 0.26 0.45 -0.75 4.32 4.29 1xoxB1 LYS 15 HB2 0.08 0.09 0.10 -0.04 1.87 2.10 1xoxB1 LYS 15 HB3 0.06 -0.12 0.16 -0.04 1.79 1.85 1xoxB1 LYS 15 HG2 0.06 -0.03 -0.08 -0.04 1.46 1.36 1xoxB1 LYS 15 HG3 0.06 -0.01 -0.19 -0.04 1.46 1.28 1xoxB1 LYS 15 HD2 0.11 0.05 -0.14 -0.04 1.69 1.67 1xoxB1 LYS 15 HD3 0.11 0.03 -0.02 -0.04 1.68 1.76 1xoxB1 LYS 15 HE2 0.08 0.08 -0.01 -0.04 2.99 3.10 1xoxB1 LYS 15 HE3 0.07 -0.04 -0.02 -0.04 2.99 2.96 1xoxB1 ASP 16 H 0.04 0.06 0.04 -0.55 8.40 7.98 1xoxB1 ASP 16 HA 0.02 0.09 0.34 -0.75 4.63 4.33 1xoxB1 ASP 16 HB2 0.01 0.12 0.04 -0.04 2.71 2.84 1xoxB1 ASP 16 HB3 0.01 -0.01 0.13 -0.04 2.70 2.79 1xoxB1 HIS 17 H 0.09 0.01 -0.52 -0.55 8.41 7.45 1xoxB1 HIS 17 HA -0.05 0.08 0.34 -0.75 4.63 4.24 1xoxB1 HIS 17 HB2 -0.04 -0.03 -0.02 -0.04 3.26 3.13 1xoxB1 HIS 17 HB3 -0.07 0.22 0.01 -0.04 3.20 3.31 1xoxB1 HIS 17 HD2 -0.04 0.00 -0.09 -0.04 6.97 6.80 1xoxB1 HIS 17 HE1 -0.10 0.01 -0.09 -0.04 7.75 7.52 1xoxB1 ARG 18 H 0.02 0.45 -0.09 -0.55 8.46 8.29 1xoxB1 ARG 18 HA -0.23 -0.03 0.37 -0.75 4.34 3.69 1xoxB1 ARG 18 HB2 -0.06 0.10 0.16 -0.04 1.90 2.05 1xoxB1 ARG 18 HB3 -0.11 0.01 0.05 -0.04 1.80 1.71 1xoxB1 ARG 18 HG2 -0.35 -0.12 0.01 -0.04 1.67 1.18 1xoxB1 ARG 18 HG3 -0.23 0.17 0.15 -0.04 1.67 1.72 1xoxB1 ARG 18 HD2 -0.14 0.15 0.03 -0.04 3.22 3.22 1xoxB1 ARG 18 HD3 -0.51 -0.14 -0.05 -0.04 3.22 2.48 1xoxB1 ILE 19 H -0.03 0.34 -0.61 -0.55 8.25 7.39 1xoxB1 ILE 19 HA 0.24 0.06 0.51 -0.75 4.18 4.23 1xoxB1 ILE 19 HB 0.03 0.08 0.09 -0.04 1.89 2.04 1xoxB1 ILE 19 HG12 0.06 -0.13 -0.15 -0.04 1.49 1.23 1xoxB1 ILE 19 HG13 0.16 0.13 -0.26 -0.04 1.21 1.21 1xoxB1 ILE 19 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.74 1xoxB1 ILE 19 HD13 0.06 -0.02 -0.12 -0.04 0.88 0.76 1xoxB1 SER 20 H -0.10 0.48 0.00 -0.55 8.46 8.29 1xoxB1 SER 20 HA -0.05 0.04 0.41 -0.75 4.49 4.13 1xoxB1 SER 20 HB2 -0.08 0.02 0.13 -0.04 3.95 3.98 1xoxB1 SER 20 HB3 -0.22 0.03 0.10 -0.04 3.93 3.80 1xoxB1 THR 21 H -0.31 0.37 -0.36 -0.55 8.28 7.43 1xoxB1 THR 21 HA -0.19 0.00 0.32 -0.75 4.39 3.77 1xoxB1 THR 21 HB -0.44 -0.26 0.04 -0.04 4.32 3.62 1xoxB1 THR 21 HG23 -0.19 0.02 0.04 -0.04 1.22 1.05 1xoxB1 PHE 22 H -0.29 0.29 -0.42 -0.55 8.34 7.36 1xoxB1 PHE 22 HA -0.71 -0.16 0.44 -0.75 4.62 3.43 1xoxB1 PHE 22 HB2 -0.18 0.27 0.18 -0.04 3.15 3.38 1xoxB1 PHE 22 HB3 -0.23 -0.03 -0.10 -0.04 3.06 2.67 1xoxB1 PHE 22 HD2 -0.29 -0.02 0.09 -0.04 7.28 7.02 1xoxB1 PHE 22 HE2 -0.51 -0.01 -0.03 -0.04 7.38 6.79 1xoxB1 PHE 22 HZ -0.30 -0.02 -0.24 -0.04 7.32 6.71 1xoxB1 LYS 23 H -1.22 0.00 0.23 -0.55 8.42 6.88 1xoxB1 LYS 23 HA -0.06 0.22 0.63 -0.75 4.32 4.35 1xoxB1 LYS 23 HB2 0.09 0.07 0.20 -0.04 1.87 2.18 1xoxB1 LYS 23 HB3 0.09 -0.13 0.12 -0.04 1.79 1.83 1xoxB1 LYS 23 HG2 0.08 -0.06 0.02 -0.04 1.46 1.46 1xoxB1 LYS 23 HG3 0.02 0.00 0.04 -0.04 1.46 1.48 1xoxB1 LYS 23 HD2 0.06 0.11 0.01 -0.04 1.69 1.83 1xoxB1 LYS 23 HD3 0.05 -0.06 0.02 -0.04 1.68 1.63 1xoxB1 LYS 23 HE2 0.00 -0.08 0.01 -0.04 2.99 2.88 1xoxB1 LYS 23 HE3 -0.01 0.01 0.05 -0.04 2.99 3.00 1xoxB1 ASN 24 H -0.03 -0.05 0.07 -0.55 8.53 7.98 1xoxB1 ASN 24 HA 0.03 0.28 0.89 -0.75 4.76 5.21 1xoxB1 ASN 24 HB2 0.10 -0.05 0.08 -0.04 2.88 2.97 1xoxB1 ASN 24 HB3 0.05 -0.02 -0.05 -0.04 2.79 2.74 1xoxB1 ASN 24 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 1xoxB1 ASN 24 HD22 0.01 0.00 -0.03 -0.04 7.74 7.68 1xoxB1 TRP 25 H 0.25 0.03 0.08 -0.55 7.97 7.79 1xoxB1 TRP 25 HA -0.01 0.01 0.37 -0.75 4.62 4.23 1xoxB1 TRP 25 HB2 -0.03 -0.11 -0.19 -0.04 3.23 2.87 1xoxB1 TRP 25 HB3 -0.17 0.22 0.02 -0.04 3.23 3.27 1xoxB1 TRP 25 HD1 -0.20 0.32 -0.04 -0.04 7.22 7.26 1xoxB1 TRP 25 HE1 -0.16 0.13 0.06 -0.04 10.20 10.19 1xoxB1 TRP 25 HE3 0.19 -0.02 0.05 -0.04 7.59 7.76 1xoxB1 TRP 25 HZ2 -0.69 -0.01 -0.04 -0.04 7.44 6.66 1xoxB1 TRP 25 HZ3 0.08 0.05 -0.10 -0.04 7.13 7.13 1xoxB1 TRP 25 HH2 -0.01 -0.01 -0.29 -0.04 7.19 6.84 1xoxB1 PRO 26 HA -0.19 0.07 0.28 -0.51 4.44 4.09 1xoxB1 PRO 26 HB2 -0.82 0.01 -0.02 -0.04 2.28 1.42 1xoxB1 PRO 26 HB3 -0.34 0.04 0.04 -0.04 2.02 1.72 1xoxB1 PRO 26 HG2 -0.51 0.04 0.04 -0.04 2.03 1.56 1xoxB1 PRO 26 HG3 -0.26 0.05 0.03 -0.04 2.03 1.81 1xoxB1 PRO 26 HD2 -0.93 0.10 0.14 -0.04 3.68 2.95 1xoxB1 PRO 26 HD3 -0.23 0.05 0.13 -0.04 3.65 3.57 1xoxB1 PHE 27 H -0.96 0.06 -0.32 -0.55 8.34 6.57 1xoxB1 PHE 27 HA -0.12 0.03 0.28 -0.75 4.62 4.07 1xoxB1 PHE 27 HB2 -0.34 0.07 0.04 -0.04 3.15 2.88 1xoxB1 PHE 27 HB3 0.04 -0.12 -0.14 -0.04 3.06 2.80 1xoxB1 PHE 27 HD2 -0.18 0.05 -0.13 -0.04 7.28 6.97 1xoxB1 PHE 27 HE2 0.02 0.03 -0.21 -0.04 7.38 7.18 1xoxB1 PHE 27 HZ -0.01 0.20 -0.10 -0.04 7.32 7.37 1xoxB1 LEU 28 H 0.07 0.36 0.26 -0.55 8.37 8.51 1xoxB1 LEU 28 HA 0.08 0.13 0.93 -0.75 4.35 4.73 1xoxB1 LEU 28 HB2 0.02 -0.03 0.21 -0.04 1.64 1.80 1xoxB1 LEU 28 HB3 0.02 -0.08 0.07 -0.04 1.64 1.61 1xoxB1 LEU 28 HG 0.09 0.15 -0.26 -0.04 1.64 1.58 1xoxB1 LEU 28 HD13 0.01 0.05 -0.02 -0.04 0.93 0.92 1xoxB1 LEU 28 HD23 0.01 -0.04 0.03 -0.04 0.89 0.85 1xoxB1 GLU 29 H 0.03 0.17 0.18 -0.55 8.60 8.44 1xoxB1 GLU 29 HA 0.02 0.12 0.75 -0.75 4.29 4.43 1xoxB1 GLU 29 HB2 0.02 0.04 0.08 -0.04 2.09 2.18 1xoxB1 GLU 29 HB3 0.02 -0.01 0.10 -0.04 1.99 2.05 1xoxB1 GLU 29 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.25 1xoxB1 GLU 29 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 1xoxB1 GLY 30 H 0.02 0.14 0.17 -0.55 8.43 8.21 1xoxB1 GLY 30 HA2 0.02 0.02 0.32 -0.51 4.01 3.86 1xoxB1 GLY 30 HA3 0.03 0.08 0.41 -0.51 4.01 4.01 1xoxB1 CYS 31 H 0.03 0.20 -0.26 -0.55 8.50 7.92 1xoxB1 CYS 31 HA -0.01 0.17 0.55 -0.75 4.58 4.54 1xoxB1 CYS 31 HB2 0.09 0.06 -0.49 -0.04 2.97 2.59 1xoxB1 CYS 31 HB3 -0.09 -0.11 -0.11 -0.04 2.97 2.62 1xoxB1 ALA 32 H -0.05 0.12 -0.06 -0.55 8.40 7.86 1xoxB1 ALA 32 HA 0.02 0.20 0.62 -0.75 4.34 4.42 1xoxB1 ALA 32 HB3 0.03 -0.03 -0.05 -0.04 1.41 1.33 1xoxB1 CYS 33 H -0.01 0.05 -0.67 -0.55 8.50 7.32 1xoxB1 CYS 33 HA -0.07 0.23 0.80 -0.75 4.58 4.79 1xoxB1 CYS 33 HB2 0.12 -0.01 0.04 -0.04 2.97 3.07 1xoxB1 CYS 33 HB3 -0.17 0.04 0.10 -0.04 2.97 2.91 1xoxB1 THR 34 H -0.01 0.04 -0.26 -0.55 8.28 7.50 1xoxB1 THR 34 HA 0.02 0.52 0.63 -0.75 4.39 4.81 1xoxB1 THR 34 HB -0.02 0.07 0.20 -0.04 4.32 4.53 1xoxB1 THR 34 HG23 0.02 -0.03 0.05 -0.04 1.22 1.22 1xoxB1 PRO 35 HA -1.46 0.12 0.39 -0.51 4.44 2.98 1xoxB1 PRO 35 HB2 -0.07 -0.07 0.12 -0.04 2.28 2.21 1xoxB1 PRO 35 HB3 -0.11 0.19 0.13 -0.04 2.02 2.18 1xoxB1 PRO 35 HG2 -0.06 0.05 0.10 -0.04 2.03 2.07 1xoxB1 PRO 35 HG3 -0.19 0.17 0.07 -0.04 2.03 2.03 1xoxB1 PRO 35 HD2 -0.07 0.01 0.25 -0.04 3.68 3.83 1xoxB1 PRO 35 HD3 -0.04 0.35 0.31 -0.04 3.65 4.23 1xoxB1 GLU 36 H -0.06 0.16 -0.09 -0.55 8.60 8.06 1xoxB1 GLU 36 HA 0.05 0.14 0.45 -0.75 4.29 4.19 1xoxB1 GLU 36 HB2 0.00 -0.02 0.05 -0.04 2.09 2.08 1xoxB1 GLU 36 HB3 0.03 0.03 -0.06 -0.04 1.99 1.94 1xoxB1 GLU 36 HG2 0.04 0.02 -0.02 -0.04 2.34 2.33 1xoxB1 GLU 36 HG3 0.02 0.03 -0.01 -0.04 2.34 2.33 1xoxB1 ARG 37 H -0.05 -0.00 -0.44 -0.55 8.46 7.42 1xoxB1 ARG 37 HA 0.03 0.09 0.41 -0.75 4.34 4.12 1xoxB1 ARG 37 HB2 0.00 -0.01 0.03 -0.04 1.90 1.89 1xoxB1 ARG 37 HB3 -0.03 -0.04 0.01 -0.04 1.80 1.69 1xoxB1 ARG 37 HG2 0.02 -0.05 -0.21 -0.04 1.67 1.39 1xoxB1 ARG 37 HG3 0.04 0.07 -0.24 -0.04 1.67 1.50 1xoxB1 ARG 37 HD2 0.05 -0.03 0.05 -0.04 3.22 3.25 1xoxB1 ARG 37 HD3 0.05 0.01 0.10 -0.04 3.22 3.34 1xoxB1 MET 38 H -0.11 0.78 -0.20 -0.55 8.47 8.40 1xoxB1 MET 38 HA 0.15 0.02 0.58 -0.75 4.52 4.51 1xoxB1 MET 38 HB2 -0.39 0.14 0.02 -0.04 2.15 1.88 1xoxB1 MET 38 HB3 0.00 -0.03 -0.10 -0.04 2.03 1.87 1xoxB1 MET 38 HG2 -0.51 -0.05 0.01 -0.04 2.63 2.04 1xoxB1 MET 38 HG3 -0.27 -0.12 -0.17 -0.04 2.56 1.96 1xoxB1 MET 38 HE3 -1.84 -0.03 -0.05 -0.04 2.10 0.14 1xoxB1 ALA 39 H 0.19 0.56 0.00 -0.55 8.40 8.61 1xoxB1 ALA 39 HA 0.19 0.31 0.34 -0.75 4.34 4.43 1xoxB1 ALA 39 HB3 0.18 0.06 -0.06 -0.04 1.41 1.55 1xoxB1 GLU 40 H 0.15 0.21 -0.87 -0.55 8.60 7.54 1xoxB1 GLU 40 HA 0.25 0.03 0.38 -0.75 4.29 4.19 1xoxB1 GLU 40 HB2 0.10 -0.02 0.08 -0.04 2.09 2.21 1xoxB1 GLU 40 HB3 0.10 0.15 0.03 -0.04 1.99 2.22 1xoxB1 GLU 40 HG2 0.05 -0.07 0.02 -0.04 2.34 2.30 1xoxB1 GLU 40 HG3 0.04 -0.01 -0.14 -0.04 2.34 2.19 1xoxB1 ALA 41 H 0.24 0.74 -0.41 -0.55 8.40 8.42 1xoxB1 ALA 41 HA -0.03 0.18 0.81 -0.75 4.34 4.55 1xoxB1 ALA 41 HB3 0.15 -0.02 -0.03 -0.04 1.41 1.47 1xoxB1 GLY 42 H 0.33 0.39 -0.26 -0.55 8.43 8.34 1xoxB1 GLY 42 HA2 0.12 0.06 0.22 -0.51 4.01 3.90 1xoxB1 GLY 42 HA3 0.24 0.17 0.77 -0.51 4.01 4.68 1xoxB1 PHE 43 H 0.02 0.13 -0.26 -0.55 8.34 7.68 1xoxB1 PHE 43 HA 0.05 0.19 0.50 -0.75 4.62 4.60 1xoxB1 PHE 43 HB2 0.04 -0.09 -0.17 -0.04 3.15 2.89 1xoxB1 PHE 43 HB3 -0.05 0.02 -0.21 -0.04 3.06 2.77 1xoxB1 PHE 43 HD2 0.10 0.02 -0.38 -0.04 7.28 6.98 1xoxB1 PHE 43 HE2 0.33 0.02 -0.00 -0.04 7.38 7.69 1xoxB1 PHE 43 HZ 0.42 -0.06 -0.03 -0.04 7.32 7.61 1xoxB1 ILE 44 H 0.08 0.67 0.33 -0.55 8.25 8.78 1xoxB1 ILE 44 HA -0.52 0.21 0.94 -0.75 4.18 4.06 1xoxB1 ILE 44 HB -0.07 -0.06 0.02 -0.04 1.89 1.74 1xoxB1 ILE 44 HG12 -0.27 0.04 0.03 -0.04 1.49 1.25 1xoxB1 ILE 44 HG13 -0.16 0.11 -0.40 -0.04 1.21 0.72 1xoxB1 ILE 44 HG23 -0.21 -0.02 -0.05 -0.04 0.93 0.60 1xoxB1 ILE 44 HD13 -0.31 -0.03 -0.02 -0.04 0.88 0.48 1xoxB1 HIS 45 H -0.81 0.17 0.05 -0.55 8.41 7.26 1xoxB1 HIS 45 HA -0.28 -0.06 0.35 -0.75 4.63 3.89 1xoxB1 HIS 45 HB2 -0.54 -0.06 -0.51 -0.04 3.26 2.11 1xoxB1 HIS 45 HB3 -0.22 0.10 -0.03 -0.04 3.20 3.00 1xoxB1 HIS 45 HD2 0.11 0.03 0.05 -0.04 6.97 7.11 1xoxB1 HIS 45 HE1 0.09 0.02 0.13 -0.04 7.75 7.95 1xoxB1 CYS 46 H -0.19 0.11 0.21 -0.55 8.50 8.07 1xoxB1 CYS 46 HA -0.13 0.10 0.54 -0.75 4.58 4.33 1xoxB1 CYS 46 HB2 -0.03 0.16 -0.30 -0.04 2.97 2.76 1xoxB1 CYS 46 HB3 0.01 -0.13 0.21 -0.04 2.97 3.02 1xoxB1 PRO 47 HA 0.06 0.03 0.62 -0.51 4.44 4.63 1xoxB1 PRO 47 HB2 0.01 0.08 0.09 -0.04 2.28 2.41 1xoxB1 PRO 47 HB3 0.06 0.23 0.33 -0.04 2.02 2.60 1xoxB1 PRO 47 HG2 -0.12 0.05 0.12 -0.04 2.03 2.03 1xoxB1 PRO 47 HG3 -0.29 -0.03 0.14 -0.04 2.03 1.81 1xoxB1 PRO 47 HD2 -0.38 0.15 0.09 -0.04 3.68 3.50 1xoxB1 PRO 47 HD3 -0.97 -0.03 0.18 -0.04 3.65 2.79 1xoxB1 THR 48 H 0.06 0.41 0.19 -0.55 8.28 8.39 1xoxB1 THR 48 HA 0.02 0.19 0.52 -0.75 4.39 4.37 1xoxB1 THR 48 HB 0.03 -0.46 0.12 -0.04 4.32 3.97 1xoxB1 THR 48 HG23 0.03 0.02 0.09 -0.04 1.22 1.32 1xoxB1 GLU 49 H 0.02 0.11 0.14 -0.55 8.60 8.32 1xoxB1 GLU 49 HA 0.01 0.21 0.52 -0.75 4.29 4.27 1xoxB1 GLU 49 HB2 0.01 -0.01 0.13 -0.04 2.09 2.19 1xoxB1 GLU 49 HB3 0.01 0.00 -0.01 -0.04 1.99 1.95 1xoxB1 GLU 49 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 1xoxB1 GLU 49 HG3 0.01 0.05 0.04 -0.04 2.34 2.40 1xoxB1 ASN 50 H 0.02 -0.09 -0.02 -0.55 8.53 7.90 1xoxB1 ASN 50 HA 0.01 0.27 0.88 -0.75 4.76 5.18 1xoxB1 ASN 50 HB2 0.02 -0.05 0.05 -0.04 2.88 2.86 1xoxB1 ASN 50 HB3 0.01 0.04 0.02 -0.04 2.79 2.82 1xoxB1 ASN 50 HD21 0.01 0.01 -0.01 -0.04 7.03 6.99 1xoxB1 ASN 50 HD22 0.01 0.02 -0.03 -0.04 7.74 7.70 1xoxB1 GLU 51 H 0.03 -0.11 -0.09 -0.55 8.60 7.88 1xoxB1 GLU 51 HA 0.04 0.27 0.88 -0.75 4.29 4.72 1xoxB1 GLU 51 HB2 0.06 -0.03 0.18 -0.04 2.09 2.26 1xoxB1 GLU 51 HB3 0.07 0.03 0.01 -0.04 1.99 2.05 1xoxB1 GLU 51 HG2 0.04 -0.08 -0.03 -0.04 2.34 2.22 1xoxB1 GLU 51 HG3 0.04 0.06 -0.03 -0.04 2.34 2.37 1xoxB1 PRO 52 HA 0.07 0.12 0.42 -0.51 4.44 4.54 1xoxB1 PRO 52 HB2 0.05 -0.01 0.00 -0.04 2.28 2.28 1xoxB1 PRO 52 HB3 0.04 0.12 0.03 -0.04 2.02 2.17 1xoxB1 PRO 52 HG2 -0.01 -0.02 0.02 -0.04 2.03 1.99 1xoxB1 PRO 52 HG3 0.00 0.09 0.00 -0.04 2.03 2.09 1xoxB1 PRO 52 HD2 0.02 0.12 0.22 -0.04 3.68 3.99 1xoxB1 PRO 52 HD3 0.02 0.25 -0.44 -0.04 3.65 3.44 1xoxB1 ASP 53 H 0.06 0.11 -0.36 -0.55 8.40 7.67 1xoxB1 ASP 53 HA 0.03 0.18 0.66 -0.75 4.63 4.75 1xoxB1 ASP 53 HB2 -0.07 0.03 0.10 -0.04 2.71 2.73 1xoxB1 ASP 53 HB3 0.06 -0.09 0.25 -0.04 2.70 2.89 1xoxB1 LEU 54 H 0.32 0.34 -0.63 -0.55 8.37 7.86 1xoxB1 LEU 54 HA 0.38 0.15 0.93 -0.75 4.35 5.05 1xoxB1 LEU 54 HB2 0.15 0.01 -0.04 -0.04 1.64 1.72 1xoxB1 LEU 54 HB3 0.14 0.12 0.14 -0.04 1.64 1.99 1xoxB1 LEU 54 HG 0.15 -0.05 -0.15 -0.04 1.64 1.55 1xoxB1 LEU 54 HD13 0.09 0.00 -0.05 -0.04 0.93 0.93 1xoxB1 LEU 54 HD23 0.20 0.05 -0.41 -0.04 0.89 0.69 1xoxB1 ALA 55 H 0.49 0.56 0.18 -0.55 8.40 9.08 1xoxB1 ALA 55 HA -0.03 0.13 0.91 -0.75 4.34 4.61 1xoxB1 ALA 55 HB3 -0.55 0.00 -0.01 -0.04 1.41 0.80 1xoxB1 GLN 56 H 0.10 0.27 0.12 -0.55 8.47 8.41 1xoxB1 GLN 56 HA 0.28 0.26 0.72 -0.75 4.36 4.87 1xoxB1 GLN 56 HB2 0.16 -0.13 -0.05 -0.04 2.15 2.09 1xoxB1 GLN 56 HB3 0.13 -0.01 -0.02 -0.04 2.02 2.08 1xoxB1 GLN 56 HG2 0.07 0.12 0.03 -0.04 2.40 2.57 1xoxB1 GLN 56 HG3 0.11 -0.03 -0.34 -0.04 2.39 2.09 1xoxB1 GLN 56 HE21 0.14 -0.01 -0.07 -0.04 6.97 6.99 1xoxB1 GLN 56 HE22 0.13 -0.03 -0.17 -0.04 7.69 7.59 1xoxB1 CYS 57 H 0.17 0.10 0.10 -0.55 8.50 8.31 1xoxB1 CYS 57 HA 0.08 0.23 0.83 -0.75 4.58 4.96 1xoxB1 CYS 57 HB2 -0.50 0.03 -0.20 -0.04 2.97 2.26 1xoxB1 CYS 57 HB3 -0.40 -0.05 -0.08 -0.04 2.97 2.40 1xoxB1 PHE 58 H 0.23 0.65 0.15 -0.55 8.34 8.82 1xoxB1 PHE 58 HA -0.29 0.08 0.67 -0.75 4.62 4.33 1xoxB1 PHE 58 HB2 -0.08 -0.03 0.12 -0.04 3.15 3.12 1xoxB1 PHE 58 HB3 -0.08 0.12 0.09 -0.04 3.06 3.16 1xoxB1 PHE 58 HD2 -0.08 0.08 0.03 -0.04 7.28 7.26 1xoxB1 PHE 58 HE2 -0.36 -0.01 -0.12 -0.04 7.38 6.85 1xoxB1 PHE 58 HZ -0.81 -0.01 -0.21 -0.04 7.32 6.25 1xoxB1 PHE 59 H -0.63 0.16 0.12 -0.55 8.34 7.43 1xoxB1 PHE 59 HA -0.71 0.00 0.32 -0.75 4.62 3.47 1xoxB1 PHE 59 HB2 -2.96 -0.03 -0.19 -0.04 3.15 -0.07 1xoxB1 PHE 59 HB3 -0.92 0.13 0.03 -0.04 3.06 2.26 1xoxB1 PHE 59 HD2 -0.41 0.01 0.15 -0.04 7.28 7.00 1xoxB1 PHE 59 HE2 0.00 -0.04 0.02 -0.04 7.38 7.33 1xoxB1 PHE 59 HZ -0.03 -0.04 0.21 -0.04 7.32 7.42 1xoxB1 CYS 60 H -1.00 -0.12 -0.61 -0.55 8.50 6.23 1xoxB1 CYS 60 HA -0.19 0.05 0.30 -0.75 4.58 4.00 1xoxB1 CYS 60 HB2 0.12 -0.05 -0.10 -0.04 2.97 2.90 1xoxB1 CYS 60 HB3 0.06 0.19 -0.45 -0.04 2.97 2.73 1xoxB1 PHE 61 H -0.45 0.14 -0.15 -0.55 8.34 7.33 1xoxB1 PHE 61 HA 0.01 0.09 0.48 -0.75 4.62 4.44 1xoxB1 PHE 61 HB2 -0.00 0.27 0.29 -0.04 3.15 3.67 1xoxB1 PHE 61 HB3 0.01 -0.06 0.04 -0.04 3.06 3.01 1xoxB1 PHE 61 HD2 -0.00 0.17 -0.20 -0.04 7.28 7.20 1xoxB1 PHE 61 HE2 -0.01 -0.01 -0.23 -0.04 7.38 7.09 1xoxB1 PHE 61 HZ -0.01 0.00 -0.05 -0.04 7.32 7.22 1xoxB1 LYS 62 H 0.13 0.03 0.06 -0.55 8.42 8.08 1xoxB1 LYS 62 HA 0.10 0.08 0.44 -0.75 4.32 4.18 1xoxB1 LYS 62 HB2 -0.05 0.01 -0.56 -0.04 1.87 1.23 1xoxB1 LYS 62 HB3 0.08 -0.05 0.02 -0.04 1.79 1.80 1xoxB1 LYS 62 HG2 0.09 0.09 0.12 -0.04 1.46 1.73 1xoxB1 LYS 62 HG3 0.15 0.01 -0.07 -0.04 1.46 1.51 1xoxB1 LYS 62 HD2 -0.00 -0.04 -0.13 -0.04 1.69 1.48 1xoxB1 LYS 62 HD3 0.02 0.05 -0.16 -0.04 1.68 1.55 1xoxB1 LYS 62 HE2 0.12 0.04 -0.05 -0.04 2.99 3.07 1xoxB1 LYS 62 HE3 -0.16 -0.03 -0.03 -0.04 2.99 2.74 1xoxB1 GLU 63 H 0.10 0.16 0.09 -0.55 8.60 8.40 1xoxB1 GLU 63 HA 0.16 -0.00 0.43 -0.75 4.29 4.12 1xoxB1 GLU 63 HB2 0.07 0.03 0.12 -0.04 2.09 2.26 1xoxB1 GLU 63 HB3 0.09 -0.00 -0.08 -0.04 1.99 1.96 1xoxB1 GLU 63 HG2 0.10 0.05 -0.03 -0.04 2.34 2.42 1xoxB1 GLU 63 HG3 0.10 -0.07 0.01 -0.04 2.34 2.34 1xoxB1 LEU 64 H 0.23 0.23 -0.04 -0.55 8.37 8.24 1xoxB1 LEU 64 HA -0.00 0.12 0.80 -0.75 4.35 4.51 1xoxB1 LEU 64 HB2 0.31 0.16 0.14 -0.04 1.64 2.21 1xoxB1 LEU 64 HB3 -0.25 -0.04 -0.04 -0.04 1.64 1.27 1xoxB1 LEU 64 HG -0.00 0.14 -0.58 -0.04 1.64 1.16 1xoxB1 LEU 64 HD13 0.38 0.03 -0.15 -0.04 0.93 1.15 1xoxB1 LEU 64 HD23 -0.41 -0.01 -0.06 -0.04 0.89 0.37 1xoxB1 GLU 65 H 0.02 0.24 0.12 -0.55 8.60 8.44 1xoxB1 GLU 65 HA 0.46 0.21 1.11 -0.75 4.29 5.32 1xoxB1 GLU 65 HB2 0.22 -0.00 0.02 -0.04 2.09 2.29 1xoxB1 GLU 65 HB3 0.12 -0.03 -0.01 -0.04 1.99 2.03 1xoxB1 GLU 65 HG2 0.08 0.02 -0.33 -0.04 2.34 2.07 1xoxB1 GLU 65 HG3 0.15 -0.06 0.05 -0.04 2.34 2.44 1xoxB1 GLY 66 H 0.28 0.29 0.27 -0.55 8.43 8.73 1xoxB1 GLY 66 HA2 0.11 0.01 0.36 -0.51 4.01 3.99 1xoxB1 GLY 66 HA3 0.02 0.15 0.73 -0.51 4.01 4.40 1xoxB1 TRP 67 H 0.58 -0.02 0.07 -0.55 7.97 8.05 1xoxB1 TRP 67 HA 0.04 0.11 0.33 -0.75 4.62 4.35 1xoxB1 TRP 67 HB2 0.44 -0.05 0.03 -0.04 3.23 3.61 1xoxB1 TRP 67 HB3 -0.05 -0.00 0.06 -0.04 3.23 3.20 1xoxB1 TRP 67 HD1 0.31 -0.10 0.07 -0.04 7.22 7.46 1xoxB1 TRP 67 HE1 0.02 0.59 0.14 -0.04 10.20 10.91 1xoxB1 TRP 67 HE3 -0.04 -0.06 0.04 -0.04 7.59 7.48 1xoxB1 TRP 67 HZ2 -0.98 0.11 -0.00 -0.04 7.44 6.53 1xoxB1 TRP 67 HZ3 -0.01 0.23 -0.17 -0.04 7.13 7.14 1xoxB1 TRP 67 HH2 -0.41 -0.05 0.01 -0.04 7.19 6.70 1xoxB1 GLU 68 H 0.02 0.17 0.16 -0.55 8.60 8.41 1xoxB1 GLU 68 HA 0.01 0.20 0.66 -0.75 4.29 4.41 1xoxB1 GLU 68 HB2 -0.02 -0.02 -0.11 -0.04 2.09 1.89 1xoxB1 GLU 68 HB3 -0.02 0.02 -0.06 -0.04 1.99 1.89 1xoxB1 GLU 68 HG2 0.08 -0.03 -0.00 -0.04 2.34 2.34 1xoxB1 GLU 68 HG3 0.12 0.29 -0.30 -0.04 2.34 2.41 1xoxB1 PRO 69 HA -0.24 -0.09 0.43 -0.51 4.44 4.03 1xoxB1 PRO 69 HB2 0.00 0.05 0.28 -0.04 2.28 2.56 1xoxB1 PRO 69 HB3 0.03 0.21 0.23 -0.04 2.02 2.45 1xoxB1 PRO 69 HG2 0.09 0.06 0.09 -0.04 2.03 2.23 1xoxB1 PRO 69 HG3 0.27 0.04 0.05 -0.04 2.03 2.35 1xoxB1 PRO 69 HD2 0.02 0.14 0.08 -0.04 3.68 3.89 1xoxB1 PRO 69 HD3 0.16 0.16 0.18 -0.04 3.65 4.10 1xoxB1 ASP 70 H -0.11 0.71 0.00 -0.55 8.40 8.45 1xoxB1 ASP 70 HA -0.00 -0.01 0.26 -0.75 4.63 4.12 1xoxB1 ASP 70 HB2 -0.02 -0.01 -0.59 -0.04 2.71 2.06 1xoxB1 ASP 70 HB3 -0.00 -0.01 0.15 -0.04 2.70 2.79 1xoxB1 ASP 71 H 0.04 0.08 0.05 -0.55 8.40 8.02 1xoxB1 ASP 71 HA 0.06 0.22 0.92 -0.75 4.63 5.07 1xoxB1 ASP 71 HB2 0.23 -0.08 0.16 -0.04 2.71 2.98 1xoxB1 ASP 71 HB3 0.10 0.08 0.02 -0.04 2.70 2.86 1xoxB1 ASP 72 H 0.10 0.17 -0.05 -0.55 8.40 8.07 1xoxB1 ASP 72 HA 0.15 0.18 0.41 -0.75 4.63 4.62 1xoxB1 ASP 72 HB2 0.10 0.01 0.11 -0.04 2.71 2.89 1xoxB1 ASP 72 HB3 0.11 -0.10 0.02 -0.04 2.70 2.69 1xoxB1 PRO 73 HA 0.83 0.11 0.46 -0.51 4.44 5.33 1xoxB1 PRO 73 HB2 0.52 0.06 0.13 -0.04 2.28 2.95 1xoxB1 PRO 73 HB3 0.25 0.03 0.16 -0.04 2.02 2.42 1xoxB1 PRO 73 HG2 0.18 -0.06 0.22 -0.04 2.03 2.33 1xoxB1 PRO 73 HG3 0.11 0.05 -0.28 -0.04 2.03 1.87 1xoxB1 PRO 73 HD2 0.14 -0.02 0.28 -0.04 3.68 4.05 1xoxB1 PRO 73 HD3 0.16 0.49 0.32 -0.04 3.65 4.58 1xoxB1 ILE 74 H 0.20 0.24 0.05 -0.55 8.25 8.19 1xoxB1 ILE 74 HA 0.08 0.12 0.42 -0.75 4.18 4.05 1xoxB1 ILE 74 HB 0.05 -0.04 0.11 -0.04 1.89 1.97 1xoxB1 ILE 74 HG12 -0.15 -0.03 0.11 -0.04 1.49 1.39 1xoxB1 ILE 74 HG13 -0.02 -0.01 0.00 -0.04 1.21 1.14 1xoxB1 ILE 74 HG23 -0.01 -0.00 -0.22 -0.04 0.93 0.65 1xoxB1 ILE 74 HD13 -0.10 0.06 0.02 -0.04 0.88 0.82 1xoxB1 GLU 75 H 0.14 0.02 -0.49 -0.55 8.60 7.73 1xoxB1 GLU 75 HA 0.05 0.08 0.41 -0.75 4.29 4.08 1xoxB1 GLU 75 HB2 0.08 -0.10 0.01 -0.04 2.09 2.04 1xoxB1 GLU 75 HB3 0.08 0.08 -0.10 -0.04 1.99 2.01 1xoxB1 GLU 75 HG2 0.02 0.02 0.02 -0.04 2.34 2.37 1xoxB1 GLU 75 HG3 0.03 -0.02 -0.02 -0.04 2.34 2.29 1xoxB1 GLU 76 H 0.28 0.26 -0.38 -0.55 8.60 8.22 1xoxB1 GLU 76 HA 0.17 0.01 0.39 -0.75 4.29 4.11 1xoxB1 GLU 76 HB2 0.24 0.13 0.04 -0.04 2.09 2.46 1xoxB1 GLU 76 HB3 0.69 0.03 0.24 -0.04 1.99 2.91 1xoxB1 GLU 76 HG2 -0.66 -0.03 -0.08 -0.04 2.34 1.54 1xoxB1 GLU 76 HG3 0.15 0.02 -0.24 -0.04 2.34 2.23 1xoxB1 HIS 77 H 0.56 0.53 0.06 -0.55 8.41 9.02 1xoxB1 HIS 77 HA 0.26 0.02 0.34 -0.75 4.63 4.50 1xoxB1 HIS 77 HB2 -0.18 -0.03 0.05 -0.04 3.26 3.06 1xoxB1 HIS 77 HB3 -0.02 0.02 0.15 -0.04 3.20 3.31 1xoxB1 HIS 77 HD2 -0.11 0.19 0.03 -0.04 6.97 7.04 1xoxB1 HIS 77 HE1 0.01 -0.13 -0.18 -0.04 7.75 7.42 1xoxB1 LYS 78 H 0.03 0.35 -0.14 -0.55 8.42 8.10 1xoxB1 LYS 78 HA -0.22 0.10 0.10 -0.75 4.32 3.54 1xoxB1 LYS 78 HB2 -0.08 0.23 0.17 -0.04 1.87 2.15 1xoxB1 LYS 78 HB3 -0.03 -0.00 -0.04 -0.04 1.79 1.68 1xoxB1 LYS 78 HG2 -0.09 -0.05 -0.07 -0.04 1.46 1.21 1xoxB1 LYS 78 HG3 -0.14 -0.02 0.02 -0.04 1.46 1.27 1xoxB1 LYS 78 HD2 -0.04 0.00 -0.10 -0.04 1.69 1.50 1xoxB1 LYS 78 HD3 -0.06 -0.05 -0.05 -0.04 1.68 1.48 1xoxB1 LYS 78 HE2 -0.08 0.02 -0.07 -0.04 2.99 2.82 1xoxB1 LYS 78 HE3 -0.03 0.01 -0.09 -0.04 2.99 2.84 1xoxB1 LYS 79 H 0.07 0.41 -0.43 -0.55 8.42 7.92 1xoxB1 LYS 79 HA -0.02 -0.09 0.32 -0.75 4.32 3.77 1xoxB1 LYS 79 HB2 -0.00 -0.12 0.14 -0.04 1.87 1.85 1xoxB1 LYS 79 HB3 0.09 0.25 0.30 -0.04 1.79 2.39 1xoxB1 LYS 79 HG2 -0.37 0.03 -0.21 -0.04 1.46 0.87 1xoxB1 LYS 79 HG3 -0.19 -0.07 -0.10 -0.04 1.46 1.06 1xoxB1 LYS 79 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.59 1xoxB1 LYS 79 HD3 -0.15 -0.06 -0.04 -0.04 1.68 1.39 1xoxB1 LYS 79 HE2 -0.06 -0.02 0.00 -0.04 2.99 2.87 1xoxB1 LYS 79 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1xoxB1 HIS 80 H 0.24 0.45 -0.29 -0.55 8.41 8.26 1xoxB1 HIS 80 HA 0.04 0.03 0.67 -0.75 4.63 4.62 1xoxB1 HIS 80 HB2 0.15 0.11 0.12 -0.04 3.26 3.61 1xoxB1 HIS 80 HB3 0.09 -0.08 0.04 -0.04 3.20 3.20 1xoxB1 HIS 80 HD2 0.03 -0.03 0.02 -0.04 6.97 6.95 1xoxB1 HIS 80 HE1 -0.05 -0.06 -0.04 -0.04 7.75 7.56 1xoxB1 SER 81 H 0.14 0.75 0.07 -0.55 8.46 8.87 1xoxB1 SER 81 HA 0.04 0.00 0.41 -0.75 4.49 4.19 1xoxB1 SER 81 HB2 0.19 0.01 -0.39 -0.04 3.95 3.71 1xoxB1 SER 81 HB3 0.16 -0.20 -0.08 -0.04 3.93 3.78 1xoxB1 SER 82 H -0.03 0.18 0.06 -0.55 8.46 8.12 1xoxB1 SER 82 HA -0.31 0.16 0.72 -0.75 4.49 4.31 1xoxB1 SER 82 HB2 -0.07 0.04 0.08 -0.04 3.95 3.97 1xoxB1 SER 82 HB3 -0.05 -0.01 0.13 -0.04 3.93 3.95 1xoxB1 GLY 83 H 0.05 0.25 -0.69 -0.55 8.43 7.49 1xoxB1 GLY 83 HA2 0.04 0.03 0.33 -0.51 4.01 3.91 1xoxB1 GLY 83 HA3 0.16 0.07 0.26 -0.51 4.01 3.99 1xoxB1 CYS 84 H -0.01 0.06 -0.52 -0.55 8.50 7.48 1xoxB1 CYS 84 HA 0.36 0.23 0.80 -0.75 4.58 5.22 1xoxB1 CYS 84 HB2 0.20 0.03 0.11 -0.04 2.97 3.27 1xoxB1 CYS 84 HB3 0.29 -0.20 0.03 -0.04 2.97 3.04 1xoxB1 ALA 85 H 0.32 0.32 0.20 -0.55 8.40 8.70 1xoxB1 ALA 85 HA 0.02 0.15 0.51 -0.75 4.34 4.27 1xoxB1 ALA 85 HB3 0.12 0.02 0.11 -0.04 1.41 1.62 1xoxB1 PHE 86 H 0.11 0.07 -0.45 -0.55 8.34 7.52 1xoxB1 PHE 86 HA -0.13 0.09 0.65 -0.75 4.62 4.47 1xoxB1 PHE 86 HB2 -0.23 0.01 0.05 -0.04 3.15 2.94 1xoxB1 PHE 86 HB3 -0.50 -0.06 0.02 -0.04 3.06 2.48 1xoxB1 PHE 86 HD2 -0.13 -0.09 -0.10 -0.04 7.28 6.92 1xoxB1 PHE 86 HE2 -0.01 0.09 -0.42 -0.04 7.38 7.00 1xoxB1 PHE 86 HZ 0.02 -0.21 -0.94 -0.04 7.32 6.15 1xoxB1 LEU 87 H -0.35 0.19 -0.28 -0.55 8.37 7.39 1xoxB1 LEU 87 HA -0.92 0.14 0.35 -0.75 4.35 3.17 1xoxB1 LEU 87 HB2 -0.22 -0.05 0.09 -0.04 1.64 1.42 1xoxB1 LEU 87 HB3 -0.25 -0.03 0.05 -0.04 1.64 1.38 1xoxB1 LEU 87 HG -0.19 0.02 0.14 -0.04 1.64 1.57 1xoxB1 LEU 87 HD13 -0.30 -0.02 0.10 -0.04 0.93 0.66 1xoxB1 LEU 87 HD23 -0.15 -0.01 0.11 -0.04 0.89 0.80 1xoxB1 SER 88 H -0.18 0.09 -0.31 -0.55 8.46 7.52 1xoxB1 SER 88 HA -0.11 0.06 0.38 -0.75 4.49 4.08 1xoxB1 SER 88 HB2 -0.08 0.02 0.04 -0.04 3.95 3.90 1xoxB1 SER 88 HB3 -0.06 -0.03 -0.10 -0.04 3.93 3.69 1xoxB1 VAL 89 H -0.11 0.02 -0.38 -0.55 8.24 7.22 1xoxB1 VAL 89 HA -0.03 -0.14 0.36 -0.75 4.13 3.57 1xoxB1 VAL 89 HB -0.00 0.10 0.25 -0.04 2.12 2.44 1xoxB1 VAL 89 HG13 0.05 -0.07 -0.11 -0.04 0.97 0.80 1xoxB1 VAL 89 HG23 -0.00 -0.00 0.07 -0.04 0.95 0.98 1xoxB1 LYS 90 H -0.02 0.03 0.14 -0.55 8.42 8.02 1xoxB1 LYS 90 HA -0.00 0.25 0.83 -0.75 4.32 4.64 1xoxB1 LYS 90 HB2 -0.02 -0.03 0.13 -0.04 1.87 1.92 1xoxB1 LYS 90 HB3 -0.01 -0.09 0.25 -0.04 1.79 1.90 1xoxB1 LYS 90 HG2 -0.02 -0.03 0.05 -0.04 1.46 1.42 1xoxB1 LYS 90 HG3 -0.04 0.34 -0.22 -0.04 1.46 1.49 1xoxB1 LYS 90 HD2 -0.03 0.03 0.01 -0.04 1.69 1.66 1xoxB1 LYS 90 HD3 -0.02 -0.08 0.04 -0.04 1.68 1.58 1xoxB1 LYS 90 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.90 1xoxB1 LYS 90 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.95 1xoxB1 LYS 91 H 0.01 0.23 -0.13 -0.55 8.42 7.98 1xoxB1 LYS 91 HA 0.01 0.16 0.93 -0.75 4.32 4.66 1xoxB1 LYS 91 HB2 -0.01 -0.03 -0.03 -0.04 1.87 1.76 1xoxB1 LYS 91 HB3 -0.00 0.06 -0.06 -0.04 1.79 1.75 1xoxB1 LYS 91 HG2 -0.01 0.03 -0.07 -0.04 1.46 1.37 1xoxB1 LYS 91 HG3 -0.01 -0.03 -0.36 -0.04 1.46 1.03 1xoxB1 LYS 91 HD2 -0.01 -0.17 0.09 -0.04 1.69 1.55 1xoxB1 LYS 91 HD3 -0.01 0.07 0.09 -0.04 1.68 1.79 1xoxB1 LYS 91 HE2 -0.01 0.05 0.03 -0.04 2.99 3.02 1xoxB1 LYS 91 HE3 -0.02 -0.08 0.05 -0.04 2.99 2.90 1xoxB1 GLN 92 H 0.02 0.16 0.09 -0.55 8.47 8.20 1xoxB1 GLN 92 HA 0.06 0.12 0.34 -0.75 4.36 4.12 1xoxB1 GLN 92 HB2 0.04 0.01 -0.01 -0.04 2.15 2.15 1xoxB1 GLN 92 HB3 0.06 -0.06 0.10 -0.04 2.02 2.09 1xoxB1 GLN 92 HG2 0.03 0.02 0.08 -0.04 2.40 2.50 1xoxB1 GLN 92 HG3 0.03 0.05 0.03 -0.04 2.39 2.46 1xoxB1 GLN 92 HE21 0.03 0.01 0.02 -0.04 6.97 6.98 1xoxB1 GLN 92 HE22 0.03 0.02 0.02 -0.04 7.69 7.73 1xoxB1 PHE 93 H 0.18 0.14 0.19 -0.55 8.34 8.29 1xoxB1 PHE 93 HA -0.05 0.15 0.41 -0.75 4.62 4.37 1xoxB1 PHE 93 HB2 -0.02 0.01 0.18 -0.04 3.15 3.28 1xoxB1 PHE 93 HB3 -0.05 -0.04 0.09 -0.04 3.06 3.03 1xoxB1 PHE 93 HD2 -0.08 0.03 -0.21 -0.04 7.28 6.98 1xoxB1 PHE 93 HE2 -0.18 0.03 -0.06 -0.04 7.38 7.12 1xoxB1 PHE 93 HZ -0.50 0.00 -0.02 -0.04 7.32 6.76 1xoxB1 GLU 94 H 0.15 0.03 -0.26 -0.55 8.60 7.97 1xoxB1 GLU 94 HA 0.08 0.19 0.59 -0.75 4.29 4.39 1xoxB1 GLU 94 HB2 0.05 -0.04 0.03 -0.04 2.09 2.09 1xoxB1 GLU 94 HB3 0.03 0.05 0.16 -0.04 1.99 2.19 1xoxB1 GLU 94 HG2 0.03 0.03 0.01 -0.04 2.34 2.37 1xoxB1 GLU 94 HG3 0.13 0.03 -0.10 -0.04 2.34 2.36 1xoxB1 GLU 95 H 0.01 0.54 -0.76 -0.55 8.60 7.84 1xoxB1 GLU 95 HA 0.00 0.17 0.89 -0.75 4.29 4.60 1xoxB1 GLU 95 HB2 0.01 -0.09 -0.01 -0.04 2.09 1.97 1xoxB1 GLU 95 HB3 -0.00 -0.03 -0.08 -0.04 1.99 1.85 1xoxB1 GLU 95 HG2 0.01 0.08 0.05 -0.04 2.34 2.44 1xoxB1 GLU 95 HG3 0.01 -0.06 -0.05 -0.04 2.34 2.21 1xoxB1 LEU 96 H -0.05 0.40 -0.03 -0.55 8.37 8.15 1xoxB1 LEU 96 HA -0.03 0.03 0.39 -0.75 4.35 3.98 1xoxB1 LEU 96 HB2 -0.05 -0.09 0.10 -0.04 1.64 1.56 1xoxB1 LEU 96 HB3 -0.04 -0.01 0.09 -0.04 1.64 1.65 1xoxB1 LEU 96 HG -0.12 0.23 0.01 -0.04 1.64 1.72 1xoxB1 LEU 96 HD13 -0.28 -0.03 -0.20 -0.04 0.93 0.38 1xoxB1 LEU 96 HD23 -0.13 -0.03 -0.04 -0.04 0.89 0.65 1xoxB1 THR 97 H -0.03 0.08 0.16 -0.55 8.28 7.94 1xoxB1 THR 97 HA -0.03 0.27 0.79 -0.75 4.39 4.67 1xoxB1 THR 97 HB -0.01 -0.20 0.01 -0.04 4.32 4.08 1xoxB1 THR 97 HG23 -0.01 0.04 0.08 -0.04 1.22 1.28 1xoxB1 LEU 98 H -0.02 0.25 0.17 -0.55 8.37 8.21 1xoxB1 LEU 98 HA 0.01 0.13 0.39 -0.75 4.35 4.13 1xoxB1 LEU 98 HB2 -0.01 0.02 0.20 -0.04 1.64 1.80 1xoxB1 LEU 98 HB3 0.00 0.03 -0.01 -0.04 1.64 1.62 1xoxB1 LEU 98 HG 0.00 0.04 0.04 -0.04 1.64 1.69 1xoxB1 LEU 98 HD13 0.06 0.00 0.04 -0.04 0.93 0.99 1xoxB1 LEU 98 HD23 -0.04 0.01 0.04 -0.04 0.89 0.85 1xoxB1 GLY 99 H -0.01 0.12 -0.12 -0.55 8.43 7.88 1xoxB1 GLY 99 HA2 -0.02 0.07 0.36 -0.51 4.01 3.91 1xoxB1 GLY 99 HA3 -0.01 0.09 0.27 -0.51 4.01 3.85 1xoxB1 GLU 100 H -0.00 0.16 -0.44 -0.55 8.60 7.77 1xoxB1 GLU 100 HA 0.01 0.09 0.49 -0.75 4.29 4.13 1xoxB1 GLU 100 HB2 -0.00 -0.06 0.09 -0.04 2.09 2.08 1xoxB1 GLU 100 HB3 -0.00 0.12 0.10 -0.04 1.99 2.16 1xoxB1 GLU 100 HG2 0.00 0.02 -0.04 -0.04 2.34 2.28 1xoxB1 GLU 100 HG3 0.02 -0.00 0.07 -0.04 2.34 2.39 1xoxB1 PHE 101 H 0.07 0.33 -0.14 -0.55 8.34 8.05 1xoxB1 PHE 101 HA -0.12 0.07 0.45 -0.75 4.62 4.26 1xoxB1 PHE 101 HB2 -0.29 0.04 0.06 -0.04 3.15 2.92 1xoxB1 PHE 101 HB3 -0.25 0.06 0.25 -0.04 3.06 3.08 1xoxB1 PHE 101 HD2 -0.35 -0.01 0.03 -0.04 7.28 6.91 1xoxB1 PHE 101 HE2 -1.11 0.00 -0.01 -0.04 7.38 6.23 1xoxB1 PHE 101 HZ -1.25 -0.01 0.00 -0.04 7.32 6.01 1xoxB1 LEU 102 H -0.12 0.58 0.04 -0.55 8.37 8.32 1xoxB1 LEU 102 HA -0.57 0.03 0.44 -0.75 4.35 3.50 1xoxB1 LEU 102 HB2 -0.11 0.07 0.11 -0.04 1.64 1.67 1xoxB1 LEU 102 HB3 -0.12 0.01 -0.04 -0.04 1.64 1.46 1xoxB1 LEU 102 HG -0.09 0.00 0.00 -0.04 1.64 1.51 1xoxB1 LEU 102 HD13 -0.20 -0.00 0.02 -0.04 0.93 0.71 1xoxB1 LEU 102 HD23 -0.26 0.04 0.00 -0.04 0.89 0.63 1xoxB1 LYS 103 H -0.06 0.40 -0.25 -0.55 8.42 7.96 1xoxB1 LYS 103 HA -0.01 -0.00 0.35 -0.75 4.32 3.90 1xoxB1 LYS 103 HB2 -0.00 0.27 0.25 -0.04 1.87 2.34 1xoxB1 LYS 103 HB3 0.03 0.05 -0.02 -0.04 1.79 1.81 1xoxB1 LYS 103 HG2 0.01 -0.03 0.09 -0.04 1.46 1.49 1xoxB1 LYS 103 HG3 -0.00 -0.02 0.07 -0.04 1.46 1.46 1xoxB1 LYS 103 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 1xoxB1 LYS 103 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 1xoxB1 LYS 103 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1xoxB1 LYS 103 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1xoxB1 LEU 104 H 0.01 0.35 -0.68 -0.55 8.37 7.50 1xoxB1 LEU 104 HA 0.34 0.03 0.51 -0.75 4.35 4.47 1xoxB1 LEU 104 HB2 0.33 0.24 0.21 -0.04 1.64 2.37 1xoxB1 LEU 104 HB3 0.36 -0.09 0.06 -0.04 1.64 1.92 1xoxB1 LEU 104 HG 0.12 0.20 0.19 -0.04 1.64 2.11 1xoxB1 LEU 104 HD13 -0.18 -0.03 -0.01 -0.04 0.93 0.66 1xoxB1 LEU 104 HD23 0.10 -0.06 -0.04 -0.04 0.89 0.85 1xoxB1 ASP 105 H -0.02 0.38 -0.01 -0.55 8.40 8.20 1xoxB1 ASP 105 HA 0.28 -0.02 0.38 -0.75 4.63 4.52 1xoxB1 ASP 105 HB2 -0.10 0.27 0.24 -0.04 2.71 3.08 1xoxB1 ASP 105 HB3 0.07 -0.03 -0.01 -0.04 2.70 2.69 1xoxB1 ARG 106 H 0.03 0.32 -0.47 -0.55 8.46 7.79 1xoxB1 ARG 106 HA 0.01 0.02 0.41 -0.75 4.34 4.02 1xoxB1 ARG 106 HB2 0.01 0.11 0.12 -0.04 1.90 2.10 1xoxB1 ARG 106 HB3 0.00 0.03 -0.04 -0.04 1.80 1.75 1xoxB1 ARG 106 HG2 0.00 -0.00 0.01 -0.04 1.67 1.64 1xoxB1 ARG 106 HG3 0.00 -0.01 0.04 -0.04 1.67 1.66 1xoxB1 ARG 106 HD2 0.01 -0.05 -0.08 -0.04 3.22 3.06 1xoxB1 ARG 106 HD3 -0.00 0.00 -0.03 -0.04 3.22 3.14 1xoxB1 GLU 107 H 0.02 0.34 -0.10 -0.55 8.60 8.30 1xoxB1 GLU 107 HA -0.10 0.04 0.48 -0.75 4.29 3.95 1xoxB1 GLU 107 HB2 -0.20 0.04 0.29 -0.04 2.09 2.17 1xoxB1 GLU 107 HB3 -0.16 0.07 0.14 -0.04 1.99 2.00 1xoxB1 GLU 107 HG2 0.06 0.11 0.20 -0.04 2.34 2.66 1xoxB1 GLU 107 HG3 0.19 -0.07 0.12 -0.04 2.34 2.54 1xoxB1 ARG 108 H -0.51 0.56 0.03 -0.55 8.46 7.99 1xoxB1 ARG 108 HA -0.80 0.02 0.36 -0.75 4.34 3.16 1xoxB1 ARG 108 HB2 -0.44 -0.01 0.12 -0.04 1.90 1.53 1xoxB1 ARG 108 HB3 0.01 0.09 0.17 -0.04 1.80 2.03 1xoxB1 ARG 108 HG2 0.07 0.04 -0.22 -0.04 1.67 1.52 1xoxB1 ARG 108 HG3 -0.09 -0.10 0.00 -0.04 1.67 1.44 1xoxB1 ARG 108 HD2 0.38 -0.07 0.03 -0.04 3.22 3.52 1xoxB1 ARG 108 HD3 0.52 0.01 0.02 -0.04 3.22 3.73 1xoxB1 ALA 109 H -0.04 0.51 -0.08 -0.55 8.40 8.25 1xoxB1 ALA 109 HA 0.04 -0.02 0.38 -0.75 4.34 3.99 1xoxB1 ALA 109 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1xoxB1 LYS 110 H -0.06 0.36 -0.53 -0.55 8.42 7.63 1xoxB1 LYS 110 HA -0.01 -0.03 0.48 -0.75 4.32 4.01 1xoxB1 LYS 110 HB2 -0.07 0.18 0.35 -0.04 1.87 2.29 1xoxB1 LYS 110 HB3 -0.03 -0.05 0.02 -0.04 1.79 1.69 1xoxB1 LYS 110 HG2 -0.01 -0.08 0.06 -0.04 1.46 1.39 1xoxB1 LYS 110 HG3 -0.02 0.12 0.09 -0.04 1.46 1.61 1xoxB1 LYS 110 HD2 -0.01 -0.06 -0.06 -0.04 1.69 1.52 1xoxB1 LYS 110 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 1xoxB1 LYS 110 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1xoxB1 LYS 110 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1xoxB1 ASN 111 H -0.07 0.70 0.04 -0.55 8.53 8.65 1xoxB1 ASN 111 HA 0.06 0.03 0.43 -0.75 4.76 4.53 1xoxB1 ASN 111 HB2 -0.07 0.06 0.07 -0.04 2.88 2.90 1xoxB1 ASN 111 HB3 0.27 0.02 -0.08 -0.04 2.79 2.96 1xoxB1 ASN 111 HD21 0.09 0.09 0.11 -0.04 7.03 7.27 1xoxB1 ASN 111 HD22 0.01 -0.06 0.10 -0.04 7.74 7.75 1xoxB1 LYS 112 H 0.16 0.47 -0.27 -0.55 8.42 8.22 1xoxB1 LYS 112 HA -0.21 0.01 0.36 -0.75 4.32 3.73 1xoxB1 LYS 112 HB2 0.18 0.01 0.08 -0.04 1.87 2.10 1xoxB1 LYS 112 HB3 0.04 0.15 0.11 -0.04 1.79 2.04 1xoxB1 LYS 112 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 1xoxB1 LYS 112 HG3 -0.10 -0.02 -0.01 -0.04 1.46 1.28 1xoxB1 LYS 112 HD2 0.22 -0.01 -0.00 -0.04 1.69 1.86 1xoxB1 LYS 112 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 1xoxB1 LYS 112 HE2 -0.38 0.02 0.04 -0.04 2.99 2.63 1xoxB1 LYS 112 HE3 -0.35 -0.02 -0.01 -0.04 2.99 2.56 1xoxB1 ILE 113 H 0.01 0.42 -0.23 -0.55 8.25 7.91 1xoxB1 ILE 113 HA -0.03 -0.03 0.45 -0.75 4.18 3.82 1xoxB1 ILE 113 HB -0.00 0.20 0.20 -0.04 1.89 2.25 1xoxB1 ILE 113 HG12 -0.01 -0.07 0.05 -0.04 1.49 1.42 1xoxB1 ILE 113 HG13 -0.01 -0.04 0.05 -0.04 1.21 1.18 1xoxB1 ILE 113 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.76 1xoxB1 ILE 113 HD13 -0.00 0.03 0.01 -0.04 0.88 0.89 1xoxB1 ALA 114 H 0.01 0.40 -0.20 -0.55 8.40 8.06 1xoxB1 ALA 114 HA -0.00 0.08 0.33 -0.75 4.34 3.99 1xoxB1 ALA 114 HB3 0.03 0.04 0.10 -0.04 1.41 1.53 1xoxB1 LYS 115 H -0.06 0.34 -0.38 -0.55 8.42 7.76 1xoxB1 LYS 115 HA -0.05 0.00 0.34 -0.75 4.32 3.85 1xoxB1 LYS 115 HB2 -0.23 0.25 0.17 -0.04 1.87 2.02 1xoxB1 LYS 115 HB3 -0.16 -0.08 -0.04 -0.04 1.79 1.48 1xoxB1 LYS 115 HG2 -0.10 0.00 0.04 -0.04 1.46 1.36 1xoxB1 LYS 115 HG3 -0.42 0.05 0.02 -0.04 1.46 1.07 1xoxB1 LYS 115 HD2 -0.28 -0.02 -0.00 -0.04 1.69 1.34 1xoxB1 LYS 115 HD3 -0.13 -0.04 -0.00 -0.04 1.68 1.47 1xoxB1 LYS 115 HE2 -0.11 -0.04 -0.03 -0.04 2.99 2.77 1xoxB1 LYS 115 HE3 -1.15 0.03 -0.04 -0.04 2.99 1.79 1xoxB1 GLU 116 H -0.06 0.24 -0.21 -0.55 8.60 8.02 1xoxB1 GLU 116 HA -0.04 -0.01 0.46 -0.75 4.29 3.94 1xoxB1 GLU 116 HB2 -0.04 0.12 0.23 -0.04 2.09 2.36 1xoxB1 GLU 116 HB3 -0.03 -0.06 0.03 -0.04 1.99 1.89 1xoxB1 GLU 116 HG2 -0.03 -0.04 0.04 -0.04 2.34 2.26 1xoxB1 GLU 116 HG3 -0.06 0.01 0.04 -0.04 2.34 2.28 1xoxB1 THR 117 H -0.02 0.39 0.02 -0.55 8.28 8.12 1xoxB1 THR 117 HA -0.01 0.07 0.38 -0.75 4.39 4.07 1xoxB1 THR 117 HB -0.01 -0.01 0.05 -0.04 4.32 4.31 1xoxB1 THR 117 HG23 -0.01 -0.02 0.01 -0.04 1.22 1.15