============================================================================= 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. PHE 3 1.000 -9.328 35.562 -10.115 -99.200 -91.000 PHE 14 1.000 2.965 15.333 9.243 -99.200 -91.000 TYR 18 0.840 14.721 9.039 7.950 -99.200 -91.000 HIS 38 0.900 -1.002 12.922 -5.140 -99.200 -91.000 HIS 58 0.900 7.841 -7.487 7.563 -99.200 -91.000 PHE 77 1.000 -6.074 -16.850 -7.058 -99.200 -91.000 TYR 81 0.840 0.020 -4.545 -1.013 -99.200 -91.000 HIS 91 0.900 13.932 14.068 17.894 -99.200 -91.000 PHE 109 1.000 -10.647 -21.094 -14.519 -99.200 -91.000 TYR 125 0.840 2.202 -6.299 -8.060 -99.200 -91.000 PHE 143 1.000 -1.046 11.997 12.556 -99.200 -91.000 HIS 150 0.900 -20.398 6.313 11.944 -99.200 -91.000 HIS 151 0.900 -18.208 2.824 19.695 -99.200 -91.000 HIS 152 0.900 -20.098 -3.706 14.956 -99.200 -91.000 HIS 153 0.900 -11.322 -2.648 12.300 -99.200 -91.000 HIS 154 0.900 -15.516 -9.032 11.218 -99.200 -91.000 HIS 155 0.900 -11.902 -8.657 15.933 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxpA10 MET 1 HA -0.10 -0.12 0.19 -0.75 4.52 3.74 2jxpA10 MET 1 HB2 -0.12 0.02 0.10 -0.04 2.15 2.11 2jxpA10 MET 1 HB3 -0.08 -0.00 -0.01 -0.04 2.03 1.89 2jxpA10 MET 1 HG2 -0.08 -0.00 0.03 -0.04 2.63 2.53 2jxpA10 MET 1 HG3 -0.05 0.00 0.02 -0.04 2.56 2.49 2jxpA10 MET 1 HE3 -0.02 -0.00 0.01 -0.04 2.10 2.05 2jxpA10 GLY 2 H -0.05 0.04 0.05 -0.55 8.43 7.92 2jxpA10 GLY 2 HA2 0.04 -0.05 0.35 -0.51 4.01 3.83 2jxpA10 GLY 2 HA3 -0.04 0.05 0.31 -0.51 4.01 3.82 2jxpA10 PHE 3 H 0.32 0.04 0.04 -0.55 8.34 8.18 2jxpA10 PHE 3 HA -0.00 0.16 0.45 -0.75 4.62 4.47 2jxpA10 PHE 3 HB2 0.00 -0.05 0.18 -0.04 3.15 3.24 2jxpA10 PHE 3 HB3 0.00 0.02 0.01 -0.04 3.06 3.05 2jxpA10 PHE 3 HD2 0.00 -0.04 0.01 -0.04 7.28 7.21 2jxpA10 PHE 3 HE2 -0.00 -0.02 -0.02 -0.04 7.38 7.30 2jxpA10 PHE 3 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 2jxpA10 LYS 4 H 0.03 0.36 0.31 -0.55 8.42 8.57 2jxpA10 LYS 4 HA 0.06 0.10 0.80 -0.75 4.32 4.53 2jxpA10 LYS 4 HB2 0.02 -0.04 0.11 -0.04 1.87 1.92 2jxpA10 LYS 4 HB3 0.03 -0.03 -0.18 -0.04 1.79 1.57 2jxpA10 LYS 4 HG2 0.01 0.11 -0.24 -0.04 1.46 1.30 2jxpA10 LYS 4 HG3 0.00 -0.03 -0.03 -0.04 1.46 1.36 2jxpA10 LYS 4 HD2 -0.01 0.05 0.02 -0.04 1.69 1.71 2jxpA10 LYS 4 HD3 -0.02 -0.04 0.20 -0.04 1.68 1.78 2jxpA10 LYS 4 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2jxpA10 LYS 4 HE3 -0.02 -0.05 0.00 -0.04 2.99 2.88 2jxpA10 LEU 5 H 0.03 0.09 0.12 -0.55 8.37 8.07 2jxpA10 LEU 5 HA 0.02 0.20 0.75 -0.75 4.35 4.57 2jxpA10 LEU 5 HB2 0.02 0.03 0.06 -0.04 1.64 1.71 2jxpA10 LEU 5 HB3 0.02 -0.16 0.18 -0.04 1.64 1.64 2jxpA10 LEU 5 HG 0.02 0.01 0.01 -0.04 1.64 1.64 2jxpA10 LEU 5 HD13 0.04 0.03 -0.10 -0.04 0.93 0.86 2jxpA10 LEU 5 HD23 0.04 -0.03 -0.07 -0.04 0.89 0.79 2jxpA10 ARG 6 H 0.01 0.08 0.17 -0.55 8.46 8.17 2jxpA10 ARG 6 HA 0.00 0.20 0.61 -0.75 4.34 4.40 2jxpA10 ARG 6 HB2 0.00 0.10 0.02 -0.04 1.90 1.98 2jxpA10 ARG 6 HB3 0.00 0.02 0.08 -0.04 1.80 1.86 2jxpA10 ARG 6 HG2 0.01 -0.08 0.17 -0.04 1.67 1.73 2jxpA10 ARG 6 HG3 0.01 -0.15 -0.00 -0.04 1.67 1.49 2jxpA10 ARG 6 HD2 -0.00 0.07 -0.02 -0.04 3.22 3.23 2jxpA10 ARG 6 HD3 -0.00 -0.00 0.03 -0.04 3.22 3.20 2jxpA10 GLY 7 H 0.01 -0.06 0.04 -0.55 8.43 7.88 2jxpA10 GLY 7 HA2 0.02 -0.04 0.25 -0.51 4.01 3.73 2jxpA10 GLY 7 HA3 0.02 0.18 0.55 -0.51 4.01 4.25 2jxpA10 GLN 8 H 0.02 -0.05 -0.00 -0.55 8.47 7.89 2jxpA10 GLN 8 HA 0.04 0.35 0.98 -0.75 4.36 4.98 2jxpA10 GLN 8 HB2 0.01 -0.16 0.08 -0.04 2.15 2.03 2jxpA10 GLN 8 HB3 0.01 0.15 -0.04 -0.04 2.02 2.09 2jxpA10 GLN 8 HG2 0.01 0.28 -0.14 -0.04 2.40 2.51 2jxpA10 GLN 8 HG3 0.00 -0.07 -0.29 -0.04 2.39 1.99 2jxpA10 GLN 8 HE21 -0.01 0.18 -0.14 -0.04 6.97 6.95 2jxpA10 GLN 8 HE22 -0.03 -0.13 -0.03 -0.04 7.69 7.46 2jxpA10 VAL 9 H 0.08 0.32 0.21 -0.55 8.24 8.29 2jxpA10 VAL 9 HA 0.01 0.06 0.66 -0.75 4.13 4.11 2jxpA10 VAL 9 HB 0.03 -0.02 0.08 -0.04 2.12 2.17 2jxpA10 VAL 9 HG13 -0.03 0.02 0.01 -0.04 0.97 0.93 2jxpA10 VAL 9 HG23 -0.03 -0.02 0.02 -0.04 0.95 0.88 2jxpA10 SER 10 H 0.04 0.37 0.08 -0.55 8.46 8.40 2jxpA10 SER 10 HA -0.01 0.16 0.74 -0.75 4.49 4.63 2jxpA10 SER 10 HB2 0.03 -0.00 -0.15 -0.04 3.95 3.78 2jxpA10 SER 10 HB3 0.00 0.02 -0.02 -0.04 3.93 3.89 2jxpA10 GLU 11 H -0.03 0.29 0.19 -0.55 8.60 8.50 2jxpA10 GLU 11 HA -0.06 0.03 0.79 -0.75 4.29 4.29 2jxpA10 GLU 11 HB2 -0.06 -0.02 0.02 -0.04 2.09 1.99 2jxpA10 GLU 11 HB3 -0.03 0.10 -0.23 -0.04 1.99 1.79 2jxpA10 GLU 11 HG2 -0.03 -0.02 -0.07 -0.04 2.34 2.17 2jxpA10 GLU 11 HG3 -0.06 0.03 -0.11 -0.04 2.34 2.16 2jxpA10 LEU 12 H -0.17 0.19 0.22 -0.55 8.37 8.06 2jxpA10 LEU 12 HA -0.23 0.28 0.87 -0.75 4.35 4.51 2jxpA10 LEU 12 HB2 -1.22 -0.02 -0.04 -0.04 1.64 0.32 2jxpA10 LEU 12 HB3 -0.24 0.17 -0.02 -0.04 1.64 1.50 2jxpA10 LEU 12 HG -0.18 -0.13 -0.18 -0.04 1.64 1.10 2jxpA10 LEU 12 HD13 -0.48 -0.03 0.04 -0.04 0.93 0.41 2jxpA10 LEU 12 HD23 0.00 0.01 -0.20 -0.04 0.89 0.66 2jxpA10 PRO 13 HA -0.08 0.09 0.26 -0.51 4.44 4.21 2jxpA10 PRO 13 HB2 0.07 0.01 0.22 -0.04 2.28 2.55 2jxpA10 PRO 13 HB3 -0.03 0.03 0.11 -0.04 2.02 2.08 2jxpA10 PRO 13 HG2 0.25 0.03 -0.00 -0.04 2.03 2.26 2jxpA10 PRO 13 HG3 -0.05 0.03 0.07 -0.04 2.03 2.04 2jxpA10 PRO 13 HD2 -0.23 0.13 0.12 -0.04 3.68 3.67 2jxpA10 PRO 13 HD3 -0.18 0.18 0.20 -0.04 3.65 3.81 2jxpA10 PHE 14 H -0.49 0.45 -0.63 -0.55 8.34 7.12 2jxpA10 PHE 14 HA 0.03 0.09 0.57 -0.75 4.62 4.56 2jxpA10 PHE 14 HB2 0.05 -0.08 -0.02 -0.04 3.15 3.05 2jxpA10 PHE 14 HB3 0.06 0.15 -0.02 -0.04 3.06 3.21 2jxpA10 PHE 14 HD2 0.10 0.02 -0.35 -0.04 7.28 7.01 2jxpA10 PHE 14 HE2 0.32 0.01 -0.14 -0.04 7.38 7.53 2jxpA10 PHE 14 HZ 0.23 0.09 -0.11 -0.04 7.32 7.48 2jxpA10 GLU 15 H 0.15 0.14 0.14 -0.55 8.60 8.49 2jxpA10 GLU 15 HA 0.05 0.33 0.49 -0.75 4.29 4.41 2jxpA10 GLU 15 HB2 0.04 0.08 0.16 -0.04 2.09 2.32 2jxpA10 GLU 15 HB3 0.04 0.00 0.06 -0.04 1.99 2.06 2jxpA10 GLU 15 HG2 0.07 -0.07 0.10 -0.04 2.34 2.40 2jxpA10 GLU 15 HG3 0.06 0.02 -0.17 -0.04 2.34 2.21 2jxpA10 ARG 16 H 0.18 0.07 -0.04 -0.55 8.46 8.12 2jxpA10 ARG 16 HA 0.09 0.29 1.03 -0.75 4.34 4.98 2jxpA10 ARG 16 HB2 0.05 0.10 0.12 -0.04 1.90 2.13 2jxpA10 ARG 16 HB3 0.05 0.10 -0.09 -0.04 1.80 1.82 2jxpA10 ARG 16 HG2 0.07 -0.14 0.05 -0.04 1.67 1.62 2jxpA10 ARG 16 HG3 0.04 -0.22 0.07 -0.04 1.67 1.52 2jxpA10 ARG 16 HD2 0.02 0.18 -0.07 -0.04 3.22 3.31 2jxpA10 ARG 16 HD3 0.03 0.03 -0.06 -0.04 3.22 3.18 2jxpA10 VAL 17 H 0.08 0.64 0.30 -0.55 8.24 8.71 2jxpA10 VAL 17 HA 0.01 0.08 1.03 -0.75 4.13 4.50 2jxpA10 VAL 17 HB 0.01 0.04 -0.00 -0.04 2.12 2.12 2jxpA10 VAL 17 HG13 0.10 -0.02 -0.31 -0.04 0.97 0.69 2jxpA10 VAL 17 HG23 0.08 -0.01 -0.29 -0.04 0.95 0.69 2jxpA10 TYR 18 H 0.06 0.63 0.43 -0.55 8.29 8.86 2jxpA10 TYR 18 HA -0.02 0.25 0.99 -0.75 4.56 5.02 2jxpA10 TYR 18 HB2 -0.05 0.09 -0.19 -0.04 3.06 2.88 2jxpA10 TYR 18 HB3 -0.06 -0.03 0.04 -0.04 2.98 2.88 2jxpA10 TYR 18 HD2 -0.04 0.02 -0.25 -0.04 7.15 6.84 2jxpA10 TYR 18 HE2 -0.02 -0.01 -0.20 -0.04 6.85 6.57 2jxpA10 ILE 19 H -0.59 0.25 0.18 -0.55 8.25 7.54 2jxpA10 ILE 19 HA -0.20 0.26 1.03 -0.75 4.18 4.52 2jxpA10 ILE 19 HB -0.13 -0.02 -0.02 -0.04 1.89 1.68 2jxpA10 ILE 19 HG12 -0.14 -0.02 -0.11 -0.04 1.49 1.18 2jxpA10 ILE 19 HG13 -0.09 0.08 0.12 -0.04 1.21 1.28 2jxpA10 ILE 19 HG23 -0.21 0.01 -0.01 -0.04 0.93 0.68 2jxpA10 ILE 19 HD13 -0.06 -0.04 -0.01 -0.04 0.88 0.73 2jxpA10 THR 20 H -0.14 0.54 0.34 -0.55 8.28 8.47 2jxpA10 THR 20 HA -0.15 0.11 0.60 -0.75 4.39 4.19 2jxpA10 THR 20 HB 0.05 0.10 -0.11 -0.04 4.32 4.31 2jxpA10 THR 20 HG23 0.02 -0.02 -0.17 -0.04 1.22 1.02 2jxpA10 ALA 21 H -0.05 0.27 0.16 -0.55 8.40 8.24 2jxpA10 ALA 21 HA -0.05 0.33 0.92 -0.75 4.34 4.78 2jxpA10 ALA 21 HB3 -0.04 -0.02 0.04 -0.04 1.41 1.35 2jxpA10 PRO 22 HA -0.03 0.10 0.37 -0.51 4.44 4.37 2jxpA10 PRO 22 HB2 -0.08 0.04 0.04 -0.04 2.28 2.23 2jxpA10 PRO 22 HB3 -0.07 0.04 0.14 -0.04 2.02 2.08 2jxpA10 PRO 22 HG2 -0.20 -0.15 0.20 -0.04 2.03 1.84 2jxpA10 PRO 22 HG3 -0.25 0.27 0.26 -0.04 2.03 2.27 2jxpA10 PRO 22 HD2 -0.10 -0.02 0.30 -0.04 3.68 3.81 2jxpA10 PRO 22 HD3 -0.09 0.30 0.30 -0.04 3.65 4.12 2jxpA10 ALA 23 H -0.06 0.10 -0.02 -0.55 8.40 7.87 2jxpA10 ALA 23 HA -0.01 0.27 0.83 -0.75 4.34 4.68 2jxpA10 ALA 23 HB3 -0.00 0.00 0.03 -0.04 1.41 1.41 2jxpA10 GLY 24 H -0.03 0.09 -0.41 -0.55 8.43 7.54 2jxpA10 GLY 24 HA2 -0.02 -0.02 0.28 -0.51 4.01 3.74 2jxpA10 GLY 24 HA3 -0.01 0.13 0.39 -0.51 4.01 4.01 2jxpA10 LEU 25 H -0.01 0.03 0.02 -0.55 8.37 7.87 2jxpA10 LEU 25 HA 0.02 0.28 0.63 -0.75 4.35 4.53 2jxpA10 LEU 25 HB2 0.01 -0.06 0.01 -0.04 1.64 1.55 2jxpA10 LEU 25 HB3 0.05 -0.03 0.08 -0.04 1.64 1.69 2jxpA10 LEU 25 HG 0.02 0.15 -0.15 -0.04 1.64 1.61 2jxpA10 LEU 25 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 2jxpA10 LEU 25 HD23 0.03 0.04 0.02 -0.04 0.89 0.94 2jxpA10 THR 26 H 0.04 0.24 0.16 -0.55 8.28 8.17 2jxpA10 THR 26 HA 0.02 0.12 0.40 -0.75 4.39 4.18 2jxpA10 THR 26 HB 0.03 0.04 0.02 -0.04 4.32 4.37 2jxpA10 THR 26 HG23 0.05 0.04 0.08 -0.04 1.22 1.35 2jxpA10 ILE 27 H 0.05 0.11 -0.17 -0.55 8.25 7.69 2jxpA10 ILE 27 HA 0.04 0.10 0.29 -0.75 4.18 3.85 2jxpA10 ILE 27 HB 0.11 0.03 0.05 -0.04 1.89 2.04 2jxpA10 ILE 27 HG12 0.05 0.03 -0.10 -0.04 1.49 1.43 2jxpA10 ILE 27 HG13 0.03 0.01 -0.15 -0.04 1.21 1.06 2jxpA10 ILE 27 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.76 2jxpA10 ILE 27 HD13 0.10 0.01 -0.02 -0.04 0.88 0.93 2jxpA10 GLY 28 H 0.01 0.27 -0.56 -0.55 8.43 7.60 2jxpA10 GLY 28 HA2 -0.01 0.06 0.44 -0.51 4.01 3.99 2jxpA10 GLY 28 HA3 -0.02 0.05 0.23 -0.51 4.01 3.76 2jxpA10 SER 29 H 0.00 0.33 -0.07 -0.55 8.46 8.18 2jxpA10 SER 29 HA -0.01 0.06 0.40 -0.75 4.49 4.19 2jxpA10 SER 29 HB2 0.00 -0.00 0.09 -0.04 3.95 4.00 2jxpA10 SER 29 HB3 0.01 0.06 0.19 -0.04 3.93 4.15 2jxpA10 ASP 30 H 0.01 0.40 -0.06 -0.55 8.40 8.20 2jxpA10 ASP 30 HA 0.01 0.07 0.45 -0.75 4.63 4.41 2jxpA10 ASP 30 HB2 0.02 0.05 0.04 -0.04 2.71 2.77 2jxpA10 ASP 30 HB3 0.02 0.02 0.01 -0.04 2.70 2.70 2jxpA10 LEU 31 H 0.01 0.34 -0.38 -0.55 8.37 7.80 2jxpA10 LEU 31 HA 0.03 -0.00 0.31 -0.75 4.35 3.93 2jxpA10 LEU 31 HB2 0.01 0.20 0.17 -0.04 1.64 1.98 2jxpA10 LEU 31 HB3 -0.01 0.10 0.19 -0.04 1.64 1.88 2jxpA10 LEU 31 HG 0.01 -0.01 -0.21 -0.04 1.64 1.38 2jxpA10 LEU 31 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.87 2jxpA10 LEU 31 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 2jxpA10 GLU 32 H -0.01 0.54 -0.14 -0.55 8.60 8.44 2jxpA10 GLU 32 HA -0.01 -0.03 0.34 -0.75 4.29 3.84 2jxpA10 GLU 32 HB2 -0.01 0.14 0.11 -0.04 2.09 2.29 2jxpA10 GLU 32 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 2jxpA10 GLU 32 HG2 -0.05 -0.08 0.04 -0.04 2.34 2.21 2jxpA10 GLU 32 HG3 -0.03 0.24 0.10 -0.04 2.34 2.61 2jxpA10 ARG 33 H 0.01 0.28 -0.40 -0.55 8.46 7.79 2jxpA10 ARG 33 HA -0.00 0.07 0.40 -0.75 4.34 4.05 2jxpA10 ARG 33 HB2 0.01 0.04 0.12 -0.04 1.90 2.03 2jxpA10 ARG 33 HB3 -0.01 -0.01 0.04 -0.04 1.80 1.78 2jxpA10 ARG 33 HG2 -0.00 -0.04 -0.01 -0.04 1.67 1.58 2jxpA10 ARG 33 HG3 0.00 0.27 0.14 -0.04 1.67 2.05 2jxpA10 ARG 33 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 2jxpA10 ARG 33 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.16 2jxpA10 VAL 34 H 0.04 0.65 0.08 -0.55 8.24 8.46 2jxpA10 VAL 34 HA 0.17 0.02 0.35 -0.75 4.13 3.91 2jxpA10 VAL 34 HB 0.07 0.02 0.07 -0.04 2.12 2.24 2jxpA10 VAL 34 HG13 0.13 -0.00 -0.18 -0.04 0.97 0.87 2jxpA10 VAL 34 HG23 0.07 0.04 -0.01 -0.04 0.95 1.01 2jxpA10 ILE 35 H 0.06 0.55 -0.15 -0.55 8.25 8.15 2jxpA10 ILE 35 HA 0.08 0.00 0.40 -0.75 4.18 3.91 2jxpA10 ILE 35 HB 0.04 0.06 0.05 -0.04 1.89 2.01 2jxpA10 ILE 35 HG12 0.05 0.18 0.05 -0.04 1.49 1.73 2jxpA10 ILE 35 HG13 0.05 -0.08 -0.10 -0.04 1.21 1.04 2jxpA10 ILE 35 HG23 0.09 -0.00 -0.23 -0.04 0.93 0.75 2jxpA10 ILE 35 HD13 0.08 -0.02 -0.10 -0.04 0.88 0.80 2jxpA10 SER 36 H 0.02 0.36 -0.11 -0.55 8.46 8.19 2jxpA10 SER 36 HA 0.02 0.30 0.34 -0.75 4.49 4.39 2jxpA10 SER 36 HB2 0.01 -0.13 0.22 -0.04 3.95 4.01 2jxpA10 SER 36 HB3 -0.01 0.05 0.21 -0.04 3.93 4.14 2jxpA10 THR 37 H -0.05 0.47 -0.26 -0.55 8.28 7.90 2jxpA10 THR 37 HA -0.11 0.05 0.46 -0.75 4.39 4.03 2jxpA10 THR 37 HB -0.34 -0.06 0.05 -0.04 4.32 3.92 2jxpA10 THR 37 HG23 -0.09 -0.00 0.04 -0.04 1.22 1.13 2jxpA10 HIS 38 H -0.02 0.36 -0.06 -0.55 8.41 8.15 2jxpA10 HIS 38 HA 0.00 0.14 0.79 -0.75 4.63 4.81 2jxpA10 HIS 38 HB2 0.01 0.12 0.13 -0.04 3.26 3.48 2jxpA10 HIS 38 HB3 0.00 -0.18 0.12 -0.04 3.20 3.10 2jxpA10 HIS 38 HD2 0.01 0.05 0.13 -0.04 6.97 7.12 2jxpA10 HIS 38 HE1 0.01 -0.04 -0.02 -0.04 7.75 7.66 2jxpA10 THR 39 H 0.05 0.50 0.05 -0.55 8.28 8.34 2jxpA10 THR 39 HA 0.02 0.38 0.77 -0.75 4.39 4.80 2jxpA10 THR 39 HB -0.03 -0.20 0.12 -0.04 4.32 4.17 2jxpA10 THR 39 HG23 0.06 0.01 -0.06 -0.04 1.22 1.19 2jxpA10 ARG 40 H -0.05 0.01 0.19 -0.55 8.46 8.06 2jxpA10 ARG 40 HA -0.01 0.26 0.83 -0.75 4.34 4.67 2jxpA10 ARG 40 HB2 -0.04 -0.04 0.12 -0.04 1.90 1.90 2jxpA10 ARG 40 HB3 -0.07 0.04 0.10 -0.04 1.80 1.84 2jxpA10 ARG 40 HG2 -0.03 -0.05 0.05 -0.04 1.67 1.59 2jxpA10 ARG 40 HG3 -0.01 -0.01 0.17 -0.04 1.67 1.77 2jxpA10 ARG 40 HD2 -0.01 0.13 0.10 -0.04 3.22 3.40 2jxpA10 ARG 40 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.15 2jxpA10 ALA 41 H 0.00 -0.02 -0.13 -0.55 8.40 7.70 2jxpA10 ALA 41 HA 0.06 0.16 0.53 -0.75 4.34 4.35 2jxpA10 ALA 41 HB3 0.14 -0.02 -0.19 -0.04 1.41 1.30 2jxpA10 LYS 42 H 0.07 0.50 0.19 -0.55 8.42 8.64 2jxpA10 LYS 42 HA 0.03 0.16 0.93 -0.75 4.32 4.69 2jxpA10 LYS 42 HB2 0.02 0.09 0.01 -0.04 1.87 1.96 2jxpA10 LYS 42 HB3 0.04 -0.01 0.21 -0.04 1.79 1.98 2jxpA10 LYS 42 HG2 0.02 -0.01 0.08 -0.04 1.46 1.50 2jxpA10 LYS 42 HG3 0.02 -0.01 0.01 -0.04 1.46 1.43 2jxpA10 LYS 42 HD2 0.03 -0.07 -0.12 -0.04 1.69 1.49 2jxpA10 LYS 42 HD3 0.03 0.01 -0.77 -0.04 1.68 0.90 2jxpA10 LYS 42 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 2jxpA10 LYS 42 HE3 0.02 -0.10 -0.03 -0.04 2.99 2.84 2jxpA10 VAL 43 H 0.02 0.19 0.14 -0.55 8.24 8.05 2jxpA10 VAL 43 HA 0.03 0.13 0.65 -0.75 4.13 4.19 2jxpA10 VAL 43 HB 0.00 0.00 0.17 -0.04 2.12 2.25 2jxpA10 VAL 43 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.80 2jxpA10 VAL 43 HG23 0.01 -0.01 0.01 -0.04 0.95 0.92 2jxpA10 VAL 44 H 0.06 0.71 0.50 -0.55 8.24 8.97 2jxpA10 VAL 44 HA 0.04 0.17 0.91 -0.75 4.13 4.49 2jxpA10 VAL 44 HB 0.05 -0.11 0.15 -0.04 2.12 2.17 2jxpA10 VAL 44 HG13 0.04 0.05 0.00 -0.04 0.97 1.01 2jxpA10 VAL 44 HG23 0.08 0.07 -0.01 -0.04 0.95 1.05 2jxpA10 ASN 45 H 0.06 0.18 0.15 -0.55 8.53 8.36 2jxpA10 ASN 45 HA 0.12 0.16 0.55 -0.75 4.76 4.84 2jxpA10 ASN 45 HB2 0.04 0.03 0.08 -0.04 2.88 2.99 2jxpA10 ASN 45 HB3 0.04 0.00 0.12 -0.04 2.79 2.92 2jxpA10 ASN 45 HD21 0.03 0.00 0.05 -0.04 7.03 7.07 2jxpA10 ASN 45 HD22 0.03 -0.01 0.06 -0.04 7.74 7.78 2jxpA10 LYS 46 H 0.14 0.21 -0.49 -0.55 8.42 7.71 2jxpA10 LYS 46 HA -0.10 0.10 0.48 -0.75 4.32 4.05 2jxpA10 LYS 46 HB2 -0.08 -0.07 0.06 -0.04 1.87 1.74 2jxpA10 LYS 46 HB3 -0.01 0.14 -0.17 -0.04 1.79 1.71 2jxpA10 LYS 46 HG2 -0.05 -0.13 -0.29 -0.04 1.46 0.95 2jxpA10 LYS 46 HG3 -0.03 0.05 -0.12 -0.04 1.46 1.32 2jxpA10 LYS 46 HD2 0.01 0.03 -0.12 -0.04 1.69 1.57 2jxpA10 LYS 46 HD3 0.03 -0.13 -0.03 -0.04 1.68 1.50 2jxpA10 LYS 46 HE2 -0.00 0.19 0.02 -0.04 2.99 3.15 2jxpA10 LYS 46 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 2jxpA10 ALA 47 H -0.53 0.18 0.08 -0.55 8.40 7.58 2jxpA10 ALA 47 HA -0.33 0.10 0.42 -0.75 4.34 3.78 2jxpA10 ALA 47 HB3 -0.61 0.09 0.05 -0.04 1.41 0.90 2jxpA10 GLU 48 H -0.19 0.01 -0.12 -0.55 8.60 7.75 2jxpA10 GLU 48 HA -0.16 0.09 0.17 -0.75 4.29 3.64 2jxpA10 GLU 48 HB2 -0.03 0.04 0.08 -0.04 2.09 2.13 2jxpA10 GLU 48 HB3 -0.07 -0.01 0.07 -0.04 1.99 1.93 2jxpA10 GLU 48 HG2 -0.05 0.01 -0.02 -0.04 2.34 2.24 2jxpA10 GLU 48 HG3 -0.08 -0.11 -0.10 -0.04 2.34 2.01 2jxpA10 LYS 49 H -0.10 0.08 -0.95 -0.55 8.42 6.89 2jxpA10 LYS 49 HA -0.05 0.16 0.60 -0.75 4.32 4.28 2jxpA10 LYS 49 HB2 -0.02 -0.00 -0.18 -0.04 1.87 1.62 2jxpA10 LYS 49 HB3 -0.02 -0.03 0.08 -0.04 1.79 1.78 2jxpA10 LYS 49 HG2 -0.00 -0.00 -0.04 -0.04 1.46 1.37 2jxpA10 LYS 49 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 2jxpA10 LYS 49 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 2jxpA10 LYS 49 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.61 2jxpA10 LYS 49 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2jxpA10 LYS 49 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2jxpA10 SER 50 H -0.11 0.30 0.01 -0.55 8.46 8.12 2jxpA10 SER 50 HA -0.01 0.12 0.53 -0.75 4.49 4.38 2jxpA10 SER 50 HB2 -0.00 -0.12 -0.01 -0.04 3.95 3.78 2jxpA10 SER 50 HB3 -0.01 0.16 -0.24 -0.04 3.93 3.80 2jxpA10 GLU 51 H -0.02 0.56 0.30 -0.55 8.60 8.90 2jxpA10 GLU 51 HA -0.02 0.17 0.96 -0.75 4.29 4.64 2jxpA10 GLU 51 HB2 0.03 0.08 0.17 -0.04 2.09 2.33 2jxpA10 GLU 51 HB3 0.05 0.02 0.15 -0.04 1.99 2.18 2jxpA10 GLU 51 HG2 0.07 0.01 0.08 -0.04 2.34 2.46 2jxpA10 GLU 51 HG3 0.14 -0.16 0.14 -0.04 2.34 2.42 2jxpA10 ALA 52 H -0.13 0.18 0.29 -0.55 8.40 8.20 2jxpA10 ALA 52 HA -0.18 0.03 0.58 -0.75 4.34 4.01 2jxpA10 ALA 52 HB3 -0.55 0.05 -0.09 -0.04 1.41 0.78 2jxpA10 ILE 53 H -0.13 0.80 0.07 -0.55 8.25 8.44 2jxpA10 ILE 53 HA 0.03 0.24 1.03 -0.75 4.18 4.72 2jxpA10 ILE 53 HB -0.01 -0.06 -0.13 -0.04 1.89 1.64 2jxpA10 ILE 53 HG12 0.16 0.00 -0.15 -0.04 1.49 1.46 2jxpA10 ILE 53 HG13 -0.04 -0.12 -0.55 -0.04 1.21 0.45 2jxpA10 ILE 53 HG23 0.12 -0.01 -0.36 -0.04 0.93 0.65 2jxpA10 ILE 53 HD13 -0.04 0.04 -0.16 -0.04 0.88 0.67 2jxpA10 ILE 54 H -0.03 0.69 0.29 -0.55 8.25 8.65 2jxpA10 ILE 54 HA -0.06 0.18 1.03 -0.75 4.18 4.58 2jxpA10 ILE 54 HB -0.04 -0.04 0.17 -0.04 1.89 1.93 2jxpA10 ILE 54 HG12 0.02 0.01 -0.10 -0.04 1.49 1.39 2jxpA10 ILE 54 HG13 -0.04 0.04 -0.11 -0.04 1.21 1.06 2jxpA10 ILE 54 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.70 2jxpA10 ILE 54 HD13 -0.02 -0.04 -0.22 -0.04 0.88 0.57 2jxpA10 GLN 55 H -0.04 0.63 0.30 -0.55 8.47 8.81 2jxpA10 GLN 55 HA -0.04 0.26 1.02 -0.75 4.36 4.84 2jxpA10 GLN 55 HB2 -0.01 -0.02 -0.12 -0.04 2.15 1.96 2jxpA10 GLN 55 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.02 2jxpA10 GLN 55 HG2 -0.02 0.06 -0.13 -0.04 2.40 2.27 2jxpA10 GLN 55 HG3 -0.01 -0.01 -0.12 -0.04 2.39 2.21 2jxpA10 GLN 55 HE21 -0.04 -0.01 -0.17 -0.04 6.97 6.71 2jxpA10 GLN 55 HE22 -0.04 -0.06 -0.26 -0.04 7.69 7.28 2jxpA10 ILE 56 H -0.05 0.46 0.27 -0.55 8.25 8.39 2jxpA10 ILE 56 HA -0.03 0.04 0.83 -0.75 4.18 4.26 2jxpA10 ILE 56 HB -0.03 0.02 0.00 -0.04 1.89 1.84 2jxpA10 ILE 56 HG12 -0.02 0.10 -0.09 -0.04 1.49 1.43 2jxpA10 ILE 56 HG13 -0.01 -0.06 -0.15 -0.04 1.21 0.95 2jxpA10 ILE 56 HG23 -0.04 0.03 0.10 -0.04 0.93 0.98 2jxpA10 ILE 56 HD13 -0.03 -0.02 -0.52 -0.04 0.88 0.27 2jxpA10 VAL 57 H -0.03 0.41 0.49 -0.55 8.24 8.56 2jxpA10 VAL 57 HA -0.09 0.08 0.58 -0.75 4.13 3.94 2jxpA10 VAL 57 HB 0.03 0.02 0.04 -0.04 2.12 2.18 2jxpA10 VAL 57 HG13 0.15 -0.01 -0.12 -0.04 0.97 0.96 2jxpA10 VAL 57 HG23 -0.00 -0.01 -0.13 -0.04 0.95 0.77 2jxpA10 HIS 58 H 0.04 0.49 0.29 -0.55 8.41 8.68 2jxpA10 HIS 58 HA 0.01 0.08 0.66 -0.75 4.63 4.62 2jxpA10 HIS 58 HB2 -0.01 -0.03 -0.03 -0.04 3.26 3.15 2jxpA10 HIS 58 HB3 0.00 0.01 -0.07 -0.04 3.20 3.10 2jxpA10 HIS 58 HD2 0.02 -0.04 0.05 -0.04 6.97 6.95 2jxpA10 HIS 58 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 2jxpA10 ALA 59 H 0.12 0.18 0.11 -0.55 8.40 8.27 2jxpA10 ALA 59 HA -0.04 0.30 1.09 -0.75 4.34 4.94 2jxpA10 ALA 59 HB3 0.19 -0.01 0.08 -0.04 1.41 1.63 2jxpA10 ILE 60 H -0.06 0.57 0.25 -0.55 8.25 8.45 2jxpA10 ILE 60 HA 0.12 0.15 0.90 -0.75 4.18 4.59 2jxpA10 ILE 60 HB 0.00 -0.02 0.11 -0.04 1.89 1.94 2jxpA10 ILE 60 HG12 -0.01 0.03 -0.08 -0.04 1.49 1.39 2jxpA10 ILE 60 HG13 0.04 0.04 -0.22 -0.04 1.21 1.02 2jxpA10 ILE 60 HG23 0.04 0.01 -0.16 -0.04 0.93 0.78 2jxpA10 ILE 60 HD13 0.03 -0.04 -0.25 -0.04 0.88 0.57 2jxpA10 ARG 61 H 0.17 0.20 0.17 -0.55 8.46 8.45 2jxpA10 ARG 61 HA 0.23 0.32 1.14 -0.75 4.34 5.27 2jxpA10 ARG 61 HB2 0.18 0.04 -0.08 -0.04 1.90 2.00 2jxpA10 ARG 61 HB3 0.33 -0.02 -0.04 -0.04 1.80 2.02 2jxpA10 ARG 61 HG2 0.19 -0.02 0.07 -0.04 1.67 1.87 2jxpA10 ARG 61 HG3 0.14 0.01 0.13 -0.04 1.67 1.90 2jxpA10 ARG 61 HD2 0.19 0.02 -0.06 -0.04 3.22 3.32 2jxpA10 ARG 61 HD3 0.23 -0.01 -0.05 -0.04 3.22 3.35 2jxpA10 GLU 62 H 0.10 0.73 0.29 -0.55 8.60 9.17 2jxpA10 GLU 62 HA 0.06 0.11 0.86 -0.75 4.29 4.57 2jxpA10 GLU 62 HB2 0.02 0.01 0.15 -0.04 2.09 2.23 2jxpA10 GLU 62 HB3 0.01 0.01 -0.02 -0.04 1.99 1.95 2jxpA10 GLU 62 HG2 0.03 0.02 -0.05 -0.04 2.34 2.29 2jxpA10 GLU 62 HG3 0.04 -0.04 -0.14 -0.04 2.34 2.15 2jxpA10 LYS 63 H 0.07 0.17 0.14 -0.55 8.42 8.25 2jxpA10 LYS 63 HA 0.08 0.23 1.00 -0.75 4.32 4.88 2jxpA10 LYS 63 HB2 0.21 -0.02 0.20 -0.04 1.87 2.22 2jxpA10 LYS 63 HB3 0.61 0.02 0.03 -0.04 1.79 2.41 2jxpA10 LYS 63 HG2 0.21 0.03 -0.15 -0.04 1.46 1.51 2jxpA10 LYS 63 HG3 0.14 0.01 -0.12 -0.04 1.46 1.44 2jxpA10 LYS 63 HD2 0.09 -0.01 -0.05 -0.04 1.69 1.68 2jxpA10 LYS 63 HD3 0.12 -0.00 0.00 -0.04 1.68 1.75 2jxpA10 LYS 63 HE2 0.18 0.01 -0.04 -0.04 2.99 3.10 2jxpA10 LYS 63 HE3 0.15 0.00 -0.06 -0.04 2.99 3.05 2jxpA10 ARG 64 H -0.35 0.77 0.29 -0.55 8.46 8.61 2jxpA10 ARG 64 HA -0.26 0.16 0.88 -0.75 4.34 4.36 2jxpA10 ARG 64 HB2 -0.21 -0.00 -0.03 -0.04 1.90 1.62 2jxpA10 ARG 64 HB3 -0.16 0.03 0.11 -0.04 1.80 1.74 2jxpA10 ARG 64 HG2 -0.07 0.02 -0.16 -0.04 1.67 1.41 2jxpA10 ARG 64 HG3 -0.09 -0.03 -0.28 -0.04 1.67 1.24 2jxpA10 ARG 64 HD2 -0.07 0.00 -0.06 -0.04 3.22 3.05 2jxpA10 ARG 64 HD3 -0.06 0.03 -0.03 -0.04 3.22 3.12 2jxpA10 ILE 65 H -0.22 0.17 0.17 -0.55 8.25 7.82 2jxpA10 ILE 65 HA -0.28 0.10 1.01 -0.75 4.18 4.25 2jxpA10 ILE 65 HB -0.07 0.01 0.12 -0.04 1.89 1.91 2jxpA10 ILE 65 HG12 0.07 -0.00 -0.06 -0.04 1.49 1.46 2jxpA10 ILE 65 HG13 0.03 0.03 -0.02 -0.04 1.21 1.21 2jxpA10 ILE 65 HG23 -0.03 0.01 -0.29 -0.04 0.93 0.58 2jxpA10 ILE 65 HD13 0.16 0.01 0.02 -0.04 0.88 1.03 2jxpA10 LEU 66 H -0.07 0.61 0.41 -0.55 8.37 8.77 2jxpA10 LEU 66 HA -0.06 0.16 0.74 -0.75 4.35 4.43 2jxpA10 LEU 66 HB2 -0.04 -0.07 -0.20 -0.04 1.64 1.30 2jxpA10 LEU 66 HB3 0.00 -0.00 -0.11 -0.04 1.64 1.49 2jxpA10 LEU 66 HG -0.01 0.02 -0.17 -0.04 1.64 1.44 2jxpA10 LEU 66 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 2jxpA10 LEU 66 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.72 2jxpA10 SER 67 H -0.01 0.30 0.24 -0.55 8.46 8.44 2jxpA10 SER 67 HA -0.02 0.14 0.61 -0.75 4.49 4.47 2jxpA10 SER 67 HB2 -0.00 0.15 -0.10 -0.04 3.95 3.95 2jxpA10 SER 67 HB3 0.01 -0.15 0.02 -0.04 3.93 3.77 2jxpA10 LEU 68 H -0.02 0.22 0.12 -0.55 8.37 8.15 2jxpA10 LEU 68 HA -0.04 0.23 0.85 -0.75 4.35 4.64 2jxpA10 LEU 68 HB2 -0.02 -0.03 0.02 -0.04 1.64 1.56 2jxpA10 LEU 68 HB3 -0.03 0.04 -0.12 -0.04 1.64 1.49 2jxpA10 LEU 68 HG -0.03 -0.10 -0.30 -0.04 1.64 1.17 2jxpA10 LEU 68 HD13 -0.02 0.00 -0.07 -0.04 0.93 0.80 2jxpA10 LEU 68 HD23 -0.05 0.05 -0.22 -0.04 0.89 0.62 2jxpA10 SER 69 H -0.04 0.71 0.12 -0.55 8.46 8.71 2jxpA10 SER 69 HA -0.01 0.17 0.81 -0.75 4.49 4.71 2jxpA10 SER 69 HB2 0.00 -0.12 0.17 -0.04 3.95 3.96 2jxpA10 SER 69 HB3 0.00 0.02 0.02 -0.04 3.93 3.92 2jxpA10 GLU 70 H -0.00 0.13 0.13 -0.55 8.60 8.31 2jxpA10 GLU 70 HA -0.01 0.01 0.34 -0.75 4.29 3.88 2jxpA10 GLU 70 HB2 -0.00 0.02 0.11 -0.04 2.09 2.18 2jxpA10 GLU 70 HB3 -0.00 0.03 0.05 -0.04 1.99 2.03 2jxpA10 GLU 70 HG2 -0.00 -0.03 0.13 -0.04 2.34 2.40 2jxpA10 GLU 70 HG3 0.00 0.04 0.06 -0.04 2.34 2.40 2jxpA10 SER 71 H -0.01 0.13 0.19 -0.55 8.46 8.23 2jxpA10 SER 71 HA -0.01 0.03 0.33 -0.75 4.49 4.09 2jxpA10 SER 71 HB2 -0.01 0.24 0.14 -0.04 3.95 4.29 2jxpA10 SER 71 HB3 -0.01 0.01 0.20 -0.04 3.93 4.09 2jxpA10 GLY 72 H -0.02 0.17 -0.13 -0.55 8.43 7.90 2jxpA10 GLY 72 HA2 -0.03 0.00 0.21 -0.51 4.01 3.69 2jxpA10 GLY 72 HA3 -0.03 0.03 0.28 -0.51 4.01 3.79 2jxpA10 ARG 73 H -0.04 0.28 -0.51 -0.55 8.46 7.64 2jxpA10 ARG 73 HA -0.12 0.05 0.48 -0.75 4.34 3.99 2jxpA10 ARG 73 HB2 -0.03 0.01 -0.03 -0.04 1.90 1.81 2jxpA10 ARG 73 HB3 -0.05 0.06 -0.06 -0.04 1.80 1.70 2jxpA10 ARG 73 HG2 0.01 -0.03 -0.01 -0.04 1.67 1.59 2jxpA10 ARG 73 HG3 -0.02 -0.03 0.01 -0.04 1.67 1.59 2jxpA10 ARG 73 HD2 -0.03 0.04 -0.29 -0.04 3.22 2.90 2jxpA10 ARG 73 HD3 -0.01 0.21 -0.04 -0.04 3.22 3.34 2jxpA10 VAL 74 H -0.42 0.11 0.19 -0.55 8.24 7.58 2jxpA10 VAL 74 HA -0.18 0.03 0.39 -0.75 4.13 3.62 2jxpA10 VAL 74 HB -1.70 -0.02 0.07 -0.04 2.12 0.43 2jxpA10 VAL 74 HG13 -0.06 0.01 -0.15 -0.04 0.97 0.72 2jxpA10 VAL 74 HG23 -0.26 0.01 0.07 -0.04 0.95 0.73 2jxpA10 ARG 75 H -0.04 0.22 0.23 -0.55 8.46 8.31 2jxpA10 ARG 75 HA 0.09 0.18 0.92 -0.75 4.34 4.78 2jxpA10 ARG 75 HB2 0.02 0.02 0.19 -0.04 1.90 2.08 2jxpA10 ARG 75 HB3 0.04 -0.02 0.03 -0.04 1.80 1.81 2jxpA10 ARG 75 HG2 0.02 0.05 -0.14 -0.04 1.67 1.55 2jxpA10 ARG 75 HG3 -0.02 0.06 -0.23 -0.04 1.67 1.44 2jxpA10 ARG 75 HD2 0.00 -0.05 -0.30 -0.04 3.22 2.84 2jxpA10 ARG 75 HD3 0.00 -0.04 -0.41 -0.04 3.22 2.74 2jxpA10 GLU 76 H 0.05 0.24 0.29 -0.55 8.60 8.64 2jxpA10 GLU 76 HA 0.12 0.28 0.97 -0.75 4.29 4.91 2jxpA10 GLU 76 HB2 0.04 -0.08 0.06 -0.04 2.09 2.07 2jxpA10 GLU 76 HB3 0.06 0.04 -0.05 -0.04 1.99 2.00 2jxpA10 GLU 76 HG2 0.05 -0.07 -0.15 -0.04 2.34 2.12 2jxpA10 GLU 76 HG3 0.04 0.04 -0.08 -0.04 2.34 2.30 2jxpA10 PHE 77 H 0.21 0.65 0.28 -0.55 8.34 8.92 2jxpA10 PHE 77 HA 0.02 0.00 1.08 -0.75 4.62 4.97 2jxpA10 PHE 77 HB2 0.06 0.01 -0.00 -0.04 3.15 3.17 2jxpA10 PHE 77 HB3 0.05 -0.07 0.19 -0.04 3.06 3.19 2jxpA10 PHE 77 HD2 0.03 -0.09 -0.16 -0.04 7.28 7.02 2jxpA10 PHE 77 HE2 0.02 -0.06 -0.14 -0.04 7.38 7.16 2jxpA10 PHE 77 HZ 0.02 0.04 -0.21 -0.04 7.32 7.12 2jxpA10 GLU 78 H -0.41 0.39 0.07 -0.55 8.60 8.11 2jxpA10 GLU 78 HA -0.01 0.15 0.62 -0.75 4.29 4.30 2jxpA10 GLU 78 HB2 -0.08 -0.02 -0.13 -0.04 2.09 1.83 2jxpA10 GLU 78 HB3 -0.17 -0.04 -0.10 -0.04 1.99 1.64 2jxpA10 GLU 78 HG2 -0.04 -0.05 -0.33 -0.04 2.34 1.88 2jxpA10 GLU 78 HG3 -0.02 0.03 -0.15 -0.04 2.34 2.16 2jxpA10 LEU 79 H 0.06 0.76 0.37 -0.55 8.37 9.01 2jxpA10 LEU 79 HA 0.09 0.25 1.03 -0.75 4.35 4.97 2jxpA10 LEU 79 HB2 0.11 -0.06 0.22 -0.04 1.64 1.87 2jxpA10 LEU 79 HB3 0.13 -0.01 0.02 -0.04 1.64 1.74 2jxpA10 LEU 79 HG 0.24 0.06 -0.13 -0.04 1.64 1.77 2jxpA10 LEU 79 HD13 0.14 -0.02 -0.08 -0.04 0.93 0.92 2jxpA10 LEU 79 HD23 0.33 0.02 -0.12 -0.04 0.89 1.08 2jxpA10 VAL 80 H 0.05 0.53 0.19 -0.55 8.24 8.45 2jxpA10 VAL 80 HA 0.07 0.33 1.11 -0.75 4.13 4.88 2jxpA10 VAL 80 HB 0.02 -0.03 -0.04 -0.04 2.12 2.02 2jxpA10 VAL 80 HG13 0.02 -0.00 0.10 -0.04 0.97 1.04 2jxpA10 VAL 80 HG23 0.03 0.00 -0.21 -0.04 0.95 0.73 2jxpA10 TYR 81 H 0.15 0.72 0.38 -0.55 8.29 9.00 2jxpA10 TYR 81 HA 0.03 0.21 1.14 -0.75 4.56 5.19 2jxpA10 TYR 81 HB2 0.02 -0.03 -0.05 -0.04 3.06 2.96 2jxpA10 TYR 81 HB3 0.00 -0.02 0.13 -0.04 2.98 3.05 2jxpA10 TYR 81 HD2 0.01 0.02 -0.23 -0.04 7.15 6.91 2jxpA10 TYR 81 HE2 -0.00 -0.04 -0.20 -0.04 6.85 6.57 2jxpA10 ARG 82 H -0.16 0.83 0.43 -0.55 8.46 9.01 2jxpA10 ARG 82 HA -0.18 0.45 1.17 -0.75 4.34 5.02 2jxpA10 ARG 82 HB2 -0.09 -0.10 0.13 -0.04 1.90 1.79 2jxpA10 ARG 82 HB3 -0.08 0.01 0.01 -0.04 1.80 1.71 2jxpA10 ARG 82 HG2 -0.03 0.01 -0.15 -0.04 1.67 1.46 2jxpA10 ARG 82 HG3 -0.02 0.04 -0.07 -0.04 1.67 1.58 2jxpA10 ARG 82 HD2 -0.02 -0.04 -0.05 -0.04 3.22 3.08 2jxpA10 ARG 82 HD3 -0.01 0.01 -0.08 -0.04 3.22 3.10 2jxpA10 VAL 83 H -0.18 0.64 0.36 -0.55 8.24 8.51 2jxpA10 VAL 83 HA -0.19 0.16 1.09 -0.75 4.13 4.43 2jxpA10 VAL 83 HB -0.10 -0.00 0.20 -0.04 2.12 2.18 2jxpA10 VAL 83 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.72 2jxpA10 VAL 83 HG23 -0.29 0.01 -0.17 -0.04 0.95 0.46 2jxpA10 ALA 84 H -0.04 0.65 0.31 -0.55 8.40 8.78 2jxpA10 ALA 84 HA -0.02 0.17 0.99 -0.75 4.34 4.72 2jxpA10 ALA 84 HB3 0.01 -0.00 0.12 -0.04 1.41 1.50 2jxpA10 ALA 85 H -0.02 0.42 0.20 -0.55 8.40 8.46 2jxpA10 ALA 85 HA -0.02 -0.13 0.95 -0.75 4.34 4.39 2jxpA10 ALA 85 HB3 -0.02 0.04 -0.08 -0.04 1.41 1.30 2jxpA10 ARG 86 H -0.03 0.75 0.40 -0.55 8.46 9.02 2jxpA10 ARG 86 HA -0.04 0.02 0.83 -0.75 4.34 4.39 2jxpA10 ARG 86 HB2 -0.03 0.01 0.04 -0.04 1.90 1.88 2jxpA10 ARG 86 HB3 -0.04 -0.03 0.01 -0.04 1.80 1.70 2jxpA10 ARG 86 HG2 -0.02 0.04 0.01 -0.04 1.67 1.65 2jxpA10 ARG 86 HG3 -0.02 -0.06 -0.49 -0.04 1.67 1.07 2jxpA10 ARG 86 HD2 -0.02 -0.02 -0.08 -0.04 3.22 3.06 2jxpA10 ARG 86 HD3 -0.01 0.01 -0.09 -0.04 3.22 3.09 2jxpA10 LEU 87 H -0.08 0.39 0.35 -0.55 8.37 8.48 2jxpA10 LEU 87 HA -0.12 0.21 1.15 -0.75 4.35 4.84 2jxpA10 LEU 87 HB2 -0.16 -0.06 0.05 -0.04 1.64 1.42 2jxpA10 LEU 87 HB3 -0.25 0.04 0.33 -0.04 1.64 1.71 2jxpA10 LEU 87 HG -0.36 0.04 -0.07 -0.04 1.64 1.21 2jxpA10 LEU 87 HD13 -0.15 0.02 -0.05 -0.04 0.93 0.71 2jxpA10 LEU 87 HD23 -0.85 -0.00 -0.02 -0.04 0.89 -0.02 2jxpA10 LEU 88 H -0.09 0.64 0.30 -0.55 8.37 8.67 2jxpA10 LEU 88 HA -0.07 0.01 0.75 -0.75 4.35 4.28 2jxpA10 LEU 88 HB2 -0.03 0.02 -0.03 -0.04 1.64 1.55 2jxpA10 LEU 88 HB3 -0.03 -0.01 -0.17 -0.04 1.64 1.40 2jxpA10 LEU 88 HG -0.04 -0.09 -0.28 -0.04 1.64 1.20 2jxpA10 LEU 88 HD13 -0.04 -0.05 -0.27 -0.04 0.93 0.53 2jxpA10 LEU 88 HD23 -0.01 0.05 -0.25 -0.04 0.89 0.63 2jxpA10 ASP 89 H -0.04 0.77 0.21 -0.55 8.40 8.79 2jxpA10 ASP 89 HA -0.08 0.22 0.68 -0.75 4.63 4.70 2jxpA10 ASP 89 HB2 -0.01 0.14 0.07 -0.04 2.71 2.87 2jxpA10 ASP 89 HB3 0.02 -0.13 0.10 -0.04 2.70 2.64 2jxpA10 ALA 90 H -0.07 0.34 -0.01 -0.55 8.40 8.11 2jxpA10 ALA 90 HA -0.15 0.02 0.05 -0.75 4.34 3.51 2jxpA10 ALA 90 HB3 -0.27 0.05 -0.15 -0.04 1.41 1.00 2jxpA10 HIS 91 H 0.00 -0.02 -0.66 -0.55 8.41 7.19 2jxpA10 HIS 91 HA -0.07 0.21 0.60 -0.75 4.63 4.62 2jxpA10 HIS 91 HB2 -0.04 -0.05 -0.02 -0.04 3.26 3.12 2jxpA10 HIS 91 HB3 -0.04 0.04 0.09 -0.04 3.20 3.24 2jxpA10 HIS 91 HD2 -0.04 -0.00 -0.07 -0.04 6.97 6.81 2jxpA10 HIS 91 HE1 -0.02 0.04 -0.03 -0.04 7.75 7.69 2jxpA10 ASN 92 H -0.04 0.54 -0.42 -0.55 8.53 8.06 2jxpA10 ASN 92 HA -0.01 0.03 0.17 -0.75 4.76 4.19 2jxpA10 ASN 92 HB2 -0.00 0.25 -0.06 -0.04 2.88 3.02 2jxpA10 ASN 92 HB3 -0.00 -0.04 0.13 -0.04 2.79 2.83 2jxpA10 ASN 92 HD21 -0.06 0.02 -0.47 -0.04 7.03 6.47 2jxpA10 ASN 92 HD22 -0.12 -0.03 -0.16 -0.04 7.74 7.39 2jxpA10 ALA 93 H 0.02 -0.06 -0.44 -0.55 8.40 7.38 2jxpA10 ALA 93 HA -0.00 0.15 0.63 -0.75 4.34 4.37 2jxpA10 ALA 93 HB3 0.01 0.02 -0.02 -0.04 1.41 1.38 2jxpA10 GLU 94 H -0.01 0.15 0.12 -0.55 8.60 8.32 2jxpA10 GLU 94 HA -0.03 -0.03 0.33 -0.75 4.29 3.81 2jxpA10 GLU 94 HB2 -0.02 0.03 -0.06 -0.04 2.09 2.00 2jxpA10 GLU 94 HB3 -0.02 0.02 0.07 -0.04 1.99 2.02 2jxpA10 GLU 94 HG2 -0.01 -0.04 0.13 -0.04 2.34 2.37 2jxpA10 GLU 94 HG3 -0.01 0.04 0.05 -0.04 2.34 2.38 2jxpA10 LEU 95 H -0.05 0.11 0.11 -0.55 8.37 7.99 2jxpA10 LEU 95 HA -0.03 0.19 0.91 -0.75 4.35 4.67 2jxpA10 LEU 95 HB2 -0.06 -0.06 -0.09 -0.04 1.64 1.39 2jxpA10 LEU 95 HB3 -0.12 0.11 0.22 -0.04 1.64 1.81 2jxpA10 LEU 95 HG -0.06 -0.01 -0.06 -0.04 1.64 1.47 2jxpA10 LEU 95 HD13 -0.03 -0.00 -0.17 -0.04 0.93 0.68 2jxpA10 LEU 95 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 2jxpA10 ALA 96 H -0.13 0.72 0.35 -0.55 8.40 8.78 2jxpA10 ALA 96 HA -0.04 0.18 0.95 -0.75 4.34 4.68 2jxpA10 ALA 96 HB3 -0.22 0.02 0.01 -0.04 1.41 1.19 2jxpA10 SER 97 H -0.02 0.23 0.09 -0.55 8.46 8.21 2jxpA10 SER 97 HA -0.04 0.01 0.60 -0.75 4.49 4.30 2jxpA10 SER 97 HB2 -0.02 0.04 0.04 -0.04 3.95 3.96 2jxpA10 SER 97 HB3 -0.02 0.01 0.09 -0.04 3.93 3.97 2jxpA10 LEU 98 H -0.05 0.04 0.29 -0.55 8.37 8.10 2jxpA10 LEU 98 HA -0.01 0.06 0.42 -0.75 4.35 4.07 2jxpA10 LEU 98 HB2 -0.06 -0.01 -0.08 -0.04 1.64 1.45 2jxpA10 LEU 98 HB3 -0.03 -0.07 -0.29 -0.04 1.64 1.21 2jxpA10 LEU 98 HG -0.00 0.11 -0.22 -0.04 1.64 1.49 2jxpA10 LEU 98 HD13 0.02 0.01 -0.12 -0.04 0.93 0.80 2jxpA10 LEU 98 HD23 -0.01 -0.03 -0.16 -0.04 0.89 0.65 2jxpA10 GLN 99 H 0.00 0.17 0.26 -0.55 8.47 8.36 2jxpA10 GLN 99 HA -0.02 -0.04 0.21 -0.75 4.36 3.75 2jxpA10 GLN 99 HB2 -0.01 0.01 0.09 -0.04 2.15 2.19 2jxpA10 GLN 99 HB3 -0.03 -0.01 0.07 -0.04 2.02 2.01 2jxpA10 GLN 99 HG2 -0.03 -0.06 0.07 -0.04 2.40 2.33 2jxpA10 GLN 99 HG3 -0.01 0.17 0.19 -0.04 2.39 2.69 2jxpA10 GLN 99 HE21 -0.09 -0.04 0.03 -0.04 6.97 6.83 2jxpA10 GLN 99 HE22 -0.13 -0.01 0.01 -0.04 7.69 7.52 2jxpA10 GLU 100 H -0.01 0.03 0.19 -0.55 8.60 8.25 2jxpA10 GLU 100 HA -0.02 0.28 0.59 -0.75 4.29 4.39 2jxpA10 GLU 100 HB2 -0.02 -0.02 -0.04 -0.04 2.09 1.97 2jxpA10 GLU 100 HB3 -0.01 -0.06 0.16 -0.04 1.99 2.04 2jxpA10 GLU 100 HG2 -0.00 -0.04 0.14 -0.04 2.34 2.39 2jxpA10 GLU 100 HG3 0.01 0.01 -0.11 -0.04 2.34 2.21 2jxpA10 ILE 101 H -0.04 0.45 0.37 -0.55 8.25 8.48 2jxpA10 ILE 101 HA 0.01 0.19 0.89 -0.75 4.18 4.52 2jxpA10 ILE 101 HB -0.04 -0.10 0.17 -0.04 1.89 1.87 2jxpA10 ILE 101 HG12 0.01 0.07 -0.13 -0.04 1.49 1.40 2jxpA10 ILE 101 HG13 -0.01 0.12 -0.05 -0.04 1.21 1.23 2jxpA10 ILE 101 HG23 0.01 0.00 -0.11 -0.04 0.93 0.79 2jxpA10 ILE 101 HD13 0.01 -0.02 -0.18 -0.04 0.88 0.65 2jxpA10 ARG 102 H 0.02 0.24 0.13 -0.55 8.46 8.29 2jxpA10 ARG 102 HA -0.02 0.22 1.00 -0.75 4.34 4.78 2jxpA10 ARG 102 HB2 0.02 0.01 -0.06 -0.04 1.90 1.83 2jxpA10 ARG 102 HB3 0.01 -0.01 -0.09 -0.04 1.80 1.66 2jxpA10 ARG 102 HG2 0.05 0.02 0.09 -0.04 1.67 1.78 2jxpA10 ARG 102 HG3 0.03 0.00 0.17 -0.04 1.67 1.83 2jxpA10 ARG 102 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.17 2jxpA10 ARG 102 HD3 0.04 0.04 0.02 -0.04 3.22 3.28 2jxpA10 LEU 103 H 0.02 0.69 0.28 -0.55 8.37 8.81 2jxpA10 LEU 103 HA 0.04 0.17 0.95 -0.75 4.35 4.76 2jxpA10 LEU 103 HB2 0.12 0.01 0.15 -0.04 1.64 1.88 2jxpA10 LEU 103 HB3 0.07 -0.01 0.03 -0.04 1.64 1.69 2jxpA10 LEU 103 HG 0.04 -0.04 -0.22 -0.04 1.64 1.38 2jxpA10 LEU 103 HD13 0.08 0.00 -0.09 -0.04 0.93 0.89 2jxpA10 LEU 103 HD23 0.03 0.04 -0.05 -0.04 0.89 0.88 2jxpA10 THR 104 H 0.04 0.21 0.14 -0.55 8.28 8.12 2jxpA10 THR 104 HA 0.05 0.31 1.05 -0.75 4.39 5.05 2jxpA10 THR 104 HB 0.02 0.01 -0.11 -0.04 4.32 4.20 2jxpA10 THR 104 HG23 0.02 -0.01 -0.25 -0.04 1.22 0.94 2jxpA10 ARG 105 H 0.06 0.74 0.33 -0.55 8.46 9.04 2jxpA10 ARG 105 HA 0.04 0.17 0.94 -0.75 4.34 4.74 2jxpA10 ARG 105 HB2 0.06 0.06 0.14 -0.04 1.90 2.12 2jxpA10 ARG 105 HB3 0.06 0.00 -0.00 -0.04 1.80 1.82 2jxpA10 ARG 105 HG2 0.03 0.03 0.08 -0.04 1.67 1.77 2jxpA10 ARG 105 HG3 0.03 0.01 0.08 -0.04 1.67 1.76 2jxpA10 ARG 105 HD2 0.04 0.10 -0.43 -0.04 3.22 2.89 2jxpA10 ARG 105 HD3 0.05 -0.01 -0.14 -0.04 3.22 3.07 2jxpA10 ILE 106 H 0.05 0.18 0.15 -0.55 8.25 8.08 2jxpA10 ILE 106 HA 0.08 0.26 0.94 -0.75 4.18 4.70 2jxpA10 ILE 106 HB 0.04 0.00 0.11 -0.04 1.89 2.01 2jxpA10 ILE 106 HG12 0.03 -0.01 -0.12 -0.04 1.49 1.35 2jxpA10 ILE 106 HG13 0.03 0.02 -0.07 -0.04 1.21 1.14 2jxpA10 ILE 106 HG23 0.06 -0.01 -0.19 -0.04 0.93 0.74 2jxpA10 ILE 106 HD13 0.03 0.03 -0.31 -0.04 0.88 0.58 2jxpA10 LEU 107 H 0.16 0.77 0.35 -0.55 8.37 9.11 2jxpA10 LEU 107 HA 0.08 0.19 0.82 -0.75 4.35 4.68 2jxpA10 LEU 107 HB2 0.18 -0.02 0.03 -0.04 1.64 1.79 2jxpA10 LEU 107 HB3 0.26 -0.09 0.19 -0.04 1.64 1.97 2jxpA10 LEU 107 HG -0.03 -0.05 -0.01 -0.04 1.64 1.51 2jxpA10 LEU 107 HD13 -0.00 0.04 -0.19 -0.04 0.93 0.74 2jxpA10 LEU 107 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 2jxpA10 PRO 108 HA 0.11 0.08 0.59 -0.51 4.44 4.70 2jxpA10 PRO 108 HB2 0.04 0.04 -0.06 -0.04 2.28 2.26 2jxpA10 PRO 108 HB3 0.05 0.01 0.07 -0.04 2.02 2.10 2jxpA10 PRO 108 HG2 0.02 0.04 0.11 -0.04 2.03 2.16 2jxpA10 PRO 108 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 2jxpA10 PRO 108 HD2 0.04 0.06 0.26 -0.04 3.68 4.00 2jxpA10 PRO 108 HD3 0.05 0.30 0.25 -0.04 3.65 4.21 2jxpA10 PHE 109 H 0.20 0.43 0.26 -0.55 8.34 8.68 2jxpA10 PHE 109 HA -0.00 0.07 0.52 -0.75 4.62 4.46 2jxpA10 PHE 109 HB2 0.04 -0.06 -0.15 -0.04 3.15 2.93 2jxpA10 PHE 109 HB3 0.02 0.06 0.11 -0.04 3.06 3.22 2jxpA10 PHE 109 HD2 -0.00 0.04 -0.06 -0.04 7.28 7.22 2jxpA10 PHE 109 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.27 2jxpA10 PHE 109 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.22 2jxpA10 LEU 110 H -0.25 0.37 0.17 -0.55 8.37 8.12 2jxpA10 LEU 110 HA -0.35 0.11 0.77 -0.75 4.35 4.13 2jxpA10 LEU 110 HB2 -0.15 0.09 0.09 -0.04 1.64 1.64 2jxpA10 LEU 110 HB3 -0.15 -0.10 -0.04 -0.04 1.64 1.30 2jxpA10 LEU 110 HG -0.08 0.06 -0.10 -0.04 1.64 1.49 2jxpA10 LEU 110 HD13 -0.04 -0.00 -0.33 -0.04 0.93 0.52 2jxpA10 LEU 110 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.75 2jxpA10 ASP 111 H -0.47 0.17 0.01 -0.55 8.40 7.56 2jxpA10 ASP 111 HA -0.44 0.13 0.32 -0.75 4.63 3.89 2jxpA10 ASP 111 HB2 -0.21 0.07 0.08 -0.04 2.71 2.60 2jxpA10 ASP 111 HB3 -0.13 -0.10 0.18 -0.04 2.70 2.61 2jxpA10 ALA 112 H -0.12 0.12 0.02 -0.55 8.40 7.87 2jxpA10 ALA 112 HA -0.05 0.12 0.23 -0.75 4.34 3.88 2jxpA10 ALA 112 HB3 -0.04 0.02 0.13 -0.04 1.41 1.48 2jxpA10 GLN 113 H -0.11 0.56 -0.90 -0.55 8.47 7.47 2jxpA10 GLN 113 HA -0.05 0.12 0.80 -0.75 4.36 4.48 2jxpA10 GLN 113 HB2 -0.08 0.07 -0.03 -0.04 2.15 2.06 2jxpA10 GLN 113 HB3 -0.05 -0.15 0.02 -0.04 2.02 1.79 2jxpA10 GLN 113 HG2 -0.05 0.15 -0.11 -0.04 2.40 2.36 2jxpA10 GLN 113 HG3 -0.07 -0.10 -0.50 -0.04 2.39 1.68 2jxpA10 GLN 113 HE21 -0.03 0.04 -0.04 -0.04 6.97 6.89 2jxpA10 GLN 113 HE22 -0.03 0.03 -0.03 -0.04 7.69 7.61 2jxpA10 GLU 114 H -0.04 0.23 0.07 -0.55 8.60 8.31 2jxpA10 GLU 114 HA -0.05 0.19 0.47 -0.75 4.29 4.14 2jxpA10 GLU 114 HB2 -0.03 0.01 0.09 -0.04 2.09 2.12 2jxpA10 GLU 114 HB3 -0.03 0.09 0.12 -0.04 1.99 2.13 2jxpA10 GLU 114 HG2 -0.03 0.00 0.13 -0.04 2.34 2.40 2jxpA10 GLU 114 HG3 -0.03 -0.03 -0.02 -0.04 2.34 2.22 2jxpA10 LEU 115 H -0.03 0.14 -0.09 -0.55 8.37 7.84 2jxpA10 LEU 115 HA -0.02 0.03 0.50 -0.75 4.35 4.10 2jxpA10 LEU 115 HB2 -0.03 0.01 0.06 -0.04 1.64 1.65 2jxpA10 LEU 115 HB3 -0.02 0.06 0.03 -0.04 1.64 1.67 2jxpA10 LEU 115 HG -0.02 0.08 0.04 -0.04 1.64 1.70 2jxpA10 LEU 115 HD13 -0.02 0.00 0.02 -0.04 0.93 0.90 2jxpA10 LEU 115 HD23 -0.02 -0.01 0.07 -0.04 0.89 0.88 2jxpA10 ALA 116 H -0.04 0.09 -0.36 -0.55 8.40 7.54 2jxpA10 ALA 116 HA -0.03 0.05 0.44 -0.75 4.34 4.05 2jxpA10 ALA 116 HB3 -0.05 0.05 0.08 -0.04 1.41 1.44 2jxpA10 LYS 117 H -0.04 0.14 -1.04 -0.55 8.42 6.93 2jxpA10 LYS 117 HA -0.05 0.22 0.88 -0.75 4.32 4.62 2jxpA10 LYS 117 HB2 -0.05 0.01 0.30 -0.04 1.87 2.09 2jxpA10 LYS 117 HB3 -0.06 -0.03 0.08 -0.04 1.79 1.74 2jxpA10 LYS 117 HG2 -0.08 0.18 -0.13 -0.04 1.46 1.38 2jxpA10 LYS 117 HG3 -0.06 -0.08 0.03 -0.04 1.46 1.30 2jxpA10 LYS 117 HD2 -0.10 0.08 0.03 -0.04 1.69 1.67 2jxpA10 LYS 117 HD3 -0.05 -0.08 0.03 -0.04 1.68 1.54 2jxpA10 LYS 117 HE2 -0.03 -0.10 0.06 -0.04 2.99 2.89 2jxpA10 LYS 117 HE3 -0.06 -0.04 0.21 -0.04 2.99 3.06 2jxpA10 ALA 118 H -0.04 0.54 0.26 -0.55 8.40 8.62 2jxpA10 ALA 118 HA -0.04 0.09 0.42 -0.75 4.34 4.05 2jxpA10 ALA 118 HB3 -0.03 0.00 0.14 -0.04 1.41 1.48 2jxpA10 ALA 119 H -0.02 0.20 0.18 -0.55 8.40 8.21 2jxpA10 ALA 119 HA -0.01 0.04 0.41 -0.75 4.34 4.02 2jxpA10 ALA 119 HB3 -0.01 0.06 0.13 -0.04 1.41 1.55 2jxpA10 GLU 120 H -0.01 0.26 -0.34 -0.55 8.60 7.97 2jxpA10 GLU 120 HA 0.01 0.04 0.41 -0.75 4.29 3.99 2jxpA10 GLU 120 HB2 -0.01 -0.08 0.00 -0.04 2.09 1.96 2jxpA10 GLU 120 HB3 -0.01 0.12 -0.19 -0.04 1.99 1.87 2jxpA10 GLU 120 HG2 0.00 0.17 0.06 -0.04 2.34 2.54 2jxpA10 GLU 120 HG3 0.02 -0.04 -0.14 -0.04 2.34 2.13 2jxpA10 GLU 121 H -0.01 0.59 -0.14 -0.55 8.60 8.50 2jxpA10 GLU 121 HA 0.04 0.00 0.40 -0.75 4.29 3.97 2jxpA10 GLU 121 HB2 -0.02 0.08 0.14 -0.04 2.09 2.24 2jxpA10 GLU 121 HB3 -0.02 0.07 0.15 -0.04 1.99 2.15 2jxpA10 GLU 121 HG2 0.03 -0.06 -0.15 -0.04 2.34 2.12 2jxpA10 GLU 121 HG3 0.05 -0.03 0.01 -0.04 2.34 2.33 2jxpA10 GLU 122 H 0.00 0.64 -0.19 -0.55 8.60 8.51 2jxpA10 GLU 122 HA 0.04 -0.03 0.41 -0.75 4.29 3.96 2jxpA10 GLU 122 HB2 -0.01 0.05 0.10 -0.04 2.09 2.19 2jxpA10 GLU 122 HB3 0.01 0.16 0.18 -0.04 1.99 2.30 2jxpA10 GLU 122 HG2 0.04 -0.01 -0.19 -0.04 2.34 2.14 2jxpA10 GLU 122 HG3 0.02 -0.04 0.03 -0.04 2.34 2.30 2jxpA10 MET 123 H 0.03 0.55 -0.18 -0.55 8.47 8.32 2jxpA10 MET 123 HA 0.03 -0.00 0.43 -0.75 4.52 4.22 2jxpA10 MET 123 HB2 0.02 0.22 0.21 -0.04 2.15 2.56 2jxpA10 MET 123 HB3 0.02 -0.05 0.04 -0.04 2.03 1.99 2jxpA10 MET 123 HG2 0.01 0.28 0.15 -0.04 2.63 3.02 2jxpA10 MET 123 HG3 0.01 -0.04 0.04 -0.04 2.56 2.53 2jxpA10 MET 123 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 2jxpA10 LEU 124 H 0.05 0.45 -0.16 -0.55 8.37 8.16 2jxpA10 LEU 124 HA 0.03 0.00 0.40 -0.75 4.35 4.04 2jxpA10 LEU 124 HB2 0.08 0.13 0.11 -0.04 1.64 1.92 2jxpA10 LEU 124 HB3 0.06 -0.08 0.00 -0.04 1.64 1.58 2jxpA10 LEU 124 HG 0.04 0.22 0.07 -0.04 1.64 1.93 2jxpA10 LEU 124 HD13 0.07 0.00 -0.23 -0.04 0.93 0.73 2jxpA10 LEU 124 HD23 0.04 -0.03 0.01 -0.04 0.89 0.86 2jxpA10 TYR 125 H 0.14 0.70 -0.11 -0.55 8.29 8.47 2jxpA10 TYR 125 HA -0.05 0.00 0.41 -0.75 4.56 4.16 2jxpA10 TYR 125 HB2 -0.02 0.03 0.07 -0.04 3.06 3.09 2jxpA10 TYR 125 HB3 -0.03 0.12 0.19 -0.04 2.98 3.22 2jxpA10 TYR 125 HD2 -0.05 0.03 -0.06 -0.04 7.15 7.02 2jxpA10 TYR 125 HE2 -0.07 -0.01 -0.05 -0.04 6.85 6.69 2jxpA10 LYS 126 H 0.11 0.65 -0.04 -0.55 8.42 8.58 2jxpA10 LYS 126 HA -0.18 0.00 0.45 -0.75 4.32 3.83 2jxpA10 LYS 126 HB2 0.00 -0.04 0.06 -0.04 1.87 1.85 2jxpA10 LYS 126 HB3 0.08 -0.01 0.10 -0.04 1.79 1.92 2jxpA10 LYS 126 HG2 0.05 0.25 0.25 -0.04 1.46 1.96 2jxpA10 LYS 126 HG3 0.01 -0.01 -0.06 -0.04 1.46 1.36 2jxpA10 LYS 126 HD2 0.05 -0.01 -0.07 -0.04 1.69 1.62 2jxpA10 LYS 126 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.59 2jxpA10 LYS 126 HE2 0.02 0.00 -0.03 -0.04 2.99 2.93 2jxpA10 LYS 126 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.93 2jxpA10 ASP 127 H -0.02 0.49 -0.28 -0.55 8.40 8.04 2jxpA10 ASP 127 HA -0.02 0.03 0.52 -0.75 4.63 4.41 2jxpA10 ASP 127 HB2 0.00 0.13 0.13 -0.04 2.71 2.93 2jxpA10 ASP 127 HB3 0.00 0.04 0.20 -0.04 2.70 2.90 2jxpA10 MET 128 H -0.06 0.71 -0.01 -0.55 8.47 8.57 2jxpA10 MET 128 HA 0.01 0.01 0.48 -0.75 4.52 4.26 2jxpA10 MET 128 HB2 0.07 -0.05 0.03 -0.04 2.15 2.16 2jxpA10 MET 128 HB3 0.01 0.02 0.08 -0.04 2.03 2.10 2jxpA10 MET 128 HG2 -0.14 0.29 0.25 -0.04 2.63 2.99 2jxpA10 MET 128 HG3 -0.36 -0.03 -0.10 -0.04 2.56 2.04 2jxpA10 MET 128 HE3 -0.02 -0.03 -0.08 -0.04 2.10 1.93 2jxpA10 GLN 129 H -0.28 0.54 -0.22 -0.55 8.47 7.97 2jxpA10 GLN 129 HA -0.25 -0.02 0.45 -0.75 4.36 3.79 2jxpA10 GLN 129 HB2 -0.66 0.08 0.09 -0.04 2.15 1.63 2jxpA10 GLN 129 HB3 -0.27 0.09 0.13 -0.04 2.02 1.92 2jxpA10 GLN 129 HG2 -0.20 -0.01 -0.05 -0.04 2.40 2.09 2jxpA10 GLN 129 HG3 -0.11 0.01 -0.21 -0.04 2.39 2.04 2jxpA10 GLN 129 HE21 -0.03 0.02 0.09 -0.04 6.97 7.01 2jxpA10 GLN 129 HE22 0.04 -0.09 -0.01 -0.04 7.69 7.60 2jxpA10 LYS 130 H -0.09 0.50 -0.31 -0.55 8.42 7.97 2jxpA10 LYS 130 HA -0.02 0.00 0.46 -0.75 4.32 4.01 2jxpA10 LYS 130 HB2 -0.02 0.07 0.16 -0.04 1.87 2.03 2jxpA10 LYS 130 HB3 -0.02 0.13 0.26 -0.04 1.79 2.12 2jxpA10 LYS 130 HG2 -0.01 -0.02 -0.24 -0.04 1.46 1.15 2jxpA10 LYS 130 HG3 0.00 -0.03 0.00 -0.04 1.46 1.39 2jxpA10 LYS 130 HD2 -0.00 0.00 0.01 -0.04 1.69 1.65 2jxpA10 LYS 130 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 2jxpA10 LYS 130 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2jxpA10 LYS 130 HE3 -0.01 0.08 -0.01 -0.04 2.99 3.01 2jxpA10 ASP 131 H -0.01 0.77 0.06 -0.55 8.40 8.68 2jxpA10 ASP 131 HA 0.00 0.02 0.34 -0.75 4.63 4.24 2jxpA10 ASP 131 HB2 0.01 0.07 0.12 -0.04 2.71 2.87 2jxpA10 ASP 131 HB3 0.03 0.01 0.14 -0.04 2.70 2.83 2jxpA10 ALA 132 H 0.05 0.61 -0.30 -0.55 8.40 8.23 2jxpA10 ALA 132 HA 0.06 -0.00 0.29 -0.75 4.34 3.94 2jxpA10 ALA 132 HB3 0.22 0.03 0.05 -0.04 1.41 1.67 2jxpA10 VAL 133 H 0.05 0.47 -0.19 -0.55 8.24 8.01 2jxpA10 VAL 133 HA 0.04 -0.01 0.41 -0.75 4.13 3.81 2jxpA10 VAL 133 HB 0.04 0.00 0.09 -0.04 2.12 2.21 2jxpA10 VAL 133 HG13 0.02 0.08 0.00 -0.04 0.97 1.03 2jxpA10 VAL 133 HG23 0.04 -0.03 -0.11 -0.04 0.95 0.81 2jxpA10 GLN 134 H 0.01 0.44 -0.33 -0.55 8.47 8.04 2jxpA10 GLN 134 HA -0.02 0.04 0.57 -0.75 4.36 4.20 2jxpA10 GLN 134 HB2 -0.01 0.13 0.11 -0.04 2.15 2.34 2jxpA10 GLN 134 HB3 -0.05 -0.04 0.03 -0.04 2.02 1.93 2jxpA10 GLN 134 HG2 -0.01 0.37 0.01 -0.04 2.40 2.73 2jxpA10 GLN 134 HG3 -0.04 -0.05 -0.07 -0.04 2.39 2.19 2jxpA10 GLN 134 HE21 0.00 0.03 -0.04 -0.04 6.97 6.92 2jxpA10 GLN 134 HE22 0.02 -0.00 -0.05 -0.04 7.69 7.62 2jxpA10 GLN 135 H 0.02 0.61 -0.07 -0.55 8.47 8.48 2jxpA10 GLN 135 HA 0.02 0.04 0.50 -0.75 4.36 4.16 2jxpA10 GLN 135 HB2 0.02 0.14 0.16 -0.04 2.15 2.44 2jxpA10 GLN 135 HB3 0.02 -0.04 0.01 -0.04 2.02 1.97 2jxpA10 GLN 135 HG2 0.02 0.28 -0.02 -0.04 2.40 2.64 2jxpA10 GLN 135 HG3 0.03 -0.09 -0.13 -0.04 2.39 2.16 2jxpA10 GLN 135 HE21 0.02 -0.04 -0.06 -0.04 6.97 6.85 2jxpA10 GLN 135 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 2jxpA10 ILE 136 H 0.03 0.60 -0.08 -0.55 8.25 8.24 2jxpA10 ILE 136 HA 0.03 0.05 0.45 -0.75 4.18 3.95 2jxpA10 ILE 136 HB 0.03 0.12 0.12 -0.04 1.89 2.11 2jxpA10 ILE 136 HG12 0.01 -0.01 -0.04 -0.04 1.49 1.41 2jxpA10 ILE 136 HG13 0.02 0.33 0.04 -0.04 1.21 1.56 2jxpA10 ILE 136 HG23 0.03 -0.02 -0.17 -0.04 0.93 0.73 2jxpA10 ILE 136 HD13 0.02 -0.04 -0.10 -0.04 0.88 0.72 2jxpA10 LEU 137 H 0.03 0.59 -0.19 -0.55 8.37 8.25 2jxpA10 LEU 137 HA 0.06 -0.03 0.30 -0.75 4.35 3.92 2jxpA10 LEU 137 HB2 0.03 0.07 0.11 -0.04 1.64 1.81 2jxpA10 LEU 137 HB3 0.00 0.19 0.17 -0.04 1.64 1.96 2jxpA10 LEU 137 HG 0.02 -0.01 -0.29 -0.04 1.64 1.31 2jxpA10 LEU 137 HD13 0.09 -0.02 -0.16 -0.04 0.93 0.80 2jxpA10 LEU 137 HD23 -0.08 -0.00 -0.06 -0.04 0.89 0.71 2jxpA10 ARG 138 H 0.02 0.59 -0.29 -0.55 8.46 8.23 2jxpA10 ARG 138 HA 0.02 0.02 0.30 -0.75 4.34 3.92 2jxpA10 ARG 138 HB2 0.00 0.04 0.10 -0.04 1.90 2.00 2jxpA10 ARG 138 HB3 0.02 0.09 0.14 -0.04 1.80 2.01 2jxpA10 ARG 138 HG2 0.02 0.01 -0.21 -0.04 1.67 1.45 2jxpA10 ARG 138 HG3 0.01 -0.01 0.01 -0.04 1.67 1.63 2jxpA10 ARG 138 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 2jxpA10 ARG 138 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.14 2jxpA10 GLN 139 H 0.05 0.54 -0.20 -0.55 8.47 8.31 2jxpA10 GLN 139 HA 0.07 0.06 0.35 -0.75 4.36 4.09 2jxpA10 GLN 139 HB2 0.05 0.05 0.08 -0.04 2.15 2.29 2jxpA10 GLN 139 HB3 0.06 0.02 0.12 -0.04 2.02 2.18 2jxpA10 GLN 139 HG2 0.09 -0.07 -0.23 -0.04 2.40 2.16 2jxpA10 GLN 139 HG3 0.07 0.02 -0.01 -0.04 2.39 2.44 2jxpA10 GLN 139 HE21 0.03 -0.03 -0.07 -0.04 6.97 6.86 2jxpA10 GLN 139 HE22 0.01 0.48 -0.10 -0.04 7.69 8.04 2jxpA10 VAL 140 H 0.10 0.77 -0.07 -0.55 8.24 8.49 2jxpA10 VAL 140 HA 0.29 -0.02 0.44 -0.75 4.13 4.08 2jxpA10 VAL 140 HB 0.14 0.13 0.01 -0.04 2.12 2.35 2jxpA10 VAL 140 HG13 0.28 -0.03 -0.12 -0.04 0.97 1.06 2jxpA10 VAL 140 HG23 0.07 0.03 -0.05 -0.04 0.95 0.96 2jxpA10 SER 141 H 0.10 0.50 -0.36 -0.55 8.46 8.16 2jxpA10 SER 141 HA 0.02 -0.02 0.43 -0.75 4.49 4.17 2jxpA10 SER 141 HB2 0.02 -0.03 -0.00 -0.04 3.95 3.90 2jxpA10 SER 141 HB3 0.02 0.13 0.10 -0.04 3.93 4.14 2jxpA10 ALA 142 H 0.09 0.28 -0.57 -0.55 8.40 7.66 2jxpA10 ALA 142 HA -0.09 0.11 0.89 -0.75 4.34 4.50 2jxpA10 ALA 142 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 2jxpA10 PHE 143 H 0.18 0.25 -0.02 -0.55 8.34 8.18 2jxpA10 PHE 143 HA 0.03 0.09 0.32 -0.75 4.62 4.30 2jxpA10 PHE 143 HB2 0.03 -0.08 0.01 -0.04 3.15 3.07 2jxpA10 PHE 143 HB3 0.05 0.10 0.09 -0.04 3.06 3.26 2jxpA10 PHE 143 HD2 0.09 0.14 -0.09 -0.04 7.28 7.39 2jxpA10 PHE 143 HE2 0.31 0.00 -0.05 -0.04 7.38 7.60 2jxpA10 PHE 143 HZ 0.21 -0.01 -0.05 -0.04 7.32 7.43 2jxpA10 THR 144 H -0.82 0.11 -0.38 -0.55 8.28 6.65 2jxpA10 THR 144 HA -0.16 0.04 0.39 -0.75 4.39 3.90 2jxpA10 THR 144 HB -0.59 -0.01 0.05 -0.04 4.32 3.73 2jxpA10 THR 144 HG23 -0.26 0.01 -0.09 -0.04 1.22 0.83 2jxpA10 SER 145 H -0.12 0.38 -0.46 -0.55 8.46 7.72 2jxpA10 SER 145 HA -0.03 0.03 0.88 -0.75 4.49 4.61 2jxpA10 SER 145 HB2 -0.02 -0.09 0.02 -0.04 3.95 3.82 2jxpA10 SER 145 HB3 -0.05 -0.03 0.02 -0.04 3.93 3.82 2jxpA10 ALA 146 H -0.00 0.14 0.05 -0.55 8.40 8.04 2jxpA10 ALA 146 HA 0.03 0.17 0.29 -0.75 4.34 4.07 2jxpA10 ALA 146 HB3 0.01 -0.02 0.06 -0.04 1.41 1.42 2jxpA10 GLY 147 H 0.00 0.02 -0.04 -0.55 8.43 7.86 2jxpA10 GLY 147 HA2 -0.01 -0.05 0.32 -0.51 4.01 3.77 2jxpA10 GLY 147 HA3 0.02 0.22 0.61 -0.51 4.01 4.35 2jxpA10 LEU 148 H 0.00 0.09 0.02 -0.55 8.37 7.94 2jxpA10 LEU 148 HA 0.07 0.23 0.48 -0.75 4.35 4.37 2jxpA10 LEU 148 HB2 0.01 -0.00 -0.04 -0.04 1.64 1.57 2jxpA10 LEU 148 HB3 0.00 0.01 0.04 -0.04 1.64 1.66 2jxpA10 LEU 148 HG 0.07 -0.01 0.06 -0.04 1.64 1.73 2jxpA10 LEU 148 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 2jxpA10 LEU 148 HD23 -0.10 0.01 0.07 -0.04 0.89 0.83 2jxpA10 GLU 149 H -0.06 0.05 -0.46 -0.55 8.60 7.58 2jxpA10 GLU 149 HA -0.01 0.09 0.39 -0.75 4.29 4.01 2jxpA10 GLU 149 HB2 -0.62 -0.03 0.06 -0.04 2.09 1.46 2jxpA10 GLU 149 HB3 -0.32 0.05 -0.00 -0.04 1.99 1.68 2jxpA10 GLU 149 HG2 -0.08 0.03 0.02 -0.04 2.34 2.27 2jxpA10 GLU 149 HG3 -0.10 -0.11 0.02 -0.04 2.34 2.10 2jxpA10 HIS 150 H -0.25 0.13 -0.18 -0.55 8.41 7.57 2jxpA10 HIS 150 HA -0.06 0.19 0.57 -0.75 4.63 4.57 2jxpA10 HIS 150 HB2 0.03 0.02 0.13 -0.04 3.26 3.41 2jxpA10 HIS 150 HB3 -0.00 0.03 0.09 -0.04 3.20 3.27 2jxpA10 HIS 150 HD2 -0.02 0.06 -0.11 -0.04 6.97 6.85 2jxpA10 HIS 150 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 2jxpA10 HIS 151 H 0.02 0.49 -0.63 -0.55 8.41 7.74 2jxpA10 HIS 151 HA 0.10 -0.03 0.36 -0.75 4.63 4.31 2jxpA10 HIS 151 HB2 0.06 -0.05 0.08 -0.04 3.26 3.32 2jxpA10 HIS 151 HB3 0.04 0.10 0.10 -0.04 3.20 3.40 2jxpA10 HIS 151 HD2 0.01 0.30 0.19 -0.04 6.97 7.43 2jxpA10 HIS 151 HE1 0.05 -0.04 0.05 -0.04 7.75 7.76 2jxpA10 HIS 152 H 0.19 0.31 0.33 -0.55 8.41 8.69 2jxpA10 HIS 152 HA 0.07 0.13 0.42 -0.75 4.63 4.50 2jxpA10 HIS 152 HB2 -0.04 0.06 -0.26 -0.04 3.26 2.98 2jxpA10 HIS 152 HB3 0.01 0.00 -0.01 -0.04 3.20 3.16 2jxpA10 HIS 152 HD2 0.01 0.04 0.04 -0.04 6.97 7.03 2jxpA10 HIS 152 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.68 2jxpA10 HIS 153 H 0.19 0.06 0.09 -0.55 8.41 8.20 2jxpA10 HIS 153 HA 0.04 0.02 0.38 -0.75 4.63 4.32 2jxpA10 HIS 153 HB2 0.06 0.02 0.12 -0.04 3.26 3.42 2jxpA10 HIS 153 HB3 0.04 -0.02 0.11 -0.04 3.20 3.29 2jxpA10 HIS 153 HD2 0.04 0.01 0.01 -0.04 6.97 6.99 2jxpA10 HIS 153 HE1 0.04 -0.07 -0.14 -0.04 7.75 7.54 2jxpA10 HIS 154 H -0.18 0.11 0.24 -0.55 8.41 8.03 2jxpA10 HIS 154 HA -0.34 0.09 0.68 -0.75 4.63 4.30 2jxpA10 HIS 154 HB2 -0.20 0.07 0.13 -0.04 3.26 3.23 2jxpA10 HIS 154 HB3 -0.21 -0.04 0.18 -0.04 3.20 3.10 2jxpA10 HIS 154 HD2 -0.21 0.01 0.01 -0.04 6.97 6.74 2jxpA10 HIS 154 HE1 -0.08 -0.02 -0.06 -0.04 7.75 7.54 2jxpA10 HIS 155 H -1.00 0.19 0.08 -0.55 8.41 7.14 2jxpA10 HIS 155 HA -0.09 0.19 0.46 -0.75 4.63 4.44 2jxpA10 HIS 155 HB2 -0.07 -0.00 0.05 -0.04 3.26 3.20 2jxpA10 HIS 155 HB3 0.01 0.04 -0.01 -0.04 3.20 3.21 2jxpA10 HIS 155 HD2 -0.14 -0.01 0.02 -0.04 6.97 6.80 2jxpA10 HIS 155 HE1 -0.06 0.02 0.02 -0.04 7.75 7.68