============================================================================= 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. TYR 13 0.840 31.313 86.491 53.979 -99.200 -91.000 PHE 25 1.000 29.572 88.707 77.458 -99.200 -91.000 PHE 30 1.000 19.206 91.953 66.956 -99.200 -91.000 TYR 34 0.840 26.110 95.358 57.964 -99.200 -91.000 PHE 42 1.000 31.973 96.740 72.348 -99.200 -91.000 TYR 53 0.840 38.022 83.879 84.029 -99.200 -91.000 HIS 54 0.900 38.688 93.144 85.439 -99.200 -91.000 TYR 66 0.840 39.206 85.512 46.969 -99.200 -91.000 PHE 69 1.000 44.049 85.466 61.725 -99.200 -91.000 TYR 73 0.840 42.472 91.261 64.932 -99.200 -91.000 TYR 80 0.840 42.553 83.406 68.257 -99.200 -91.000 TYR 84 0.840 28.490 78.131 61.381 -99.200 -91.000 PHE 92 1.000 29.879 75.026 57.799 -99.200 -91.000 HIS 99 0.900 40.497 75.930 62.175 -99.200 -91.000 HIS 123 0.900 13.673 78.436 64.234 -99.200 -91.000 TYR 130 0.840 23.933 71.189 67.133 -99.200 -91.000 TRP 140 1.040 38.065 73.207 62.276 -99.200 -91.000 TRP6 140 1.020 36.905 75.256 62.246 -99.200 -91.000 PHE 144 1.000 28.094 73.857 66.263 -99.200 -91.000 PHE 159 1.000 31.170 86.927 73.781 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xtrA1 PRO 2 HA -0.01 -0.12 0.22 -0.51 4.44 4.01 1xtrA1 PRO 2 HB2 -0.02 0.09 -0.02 -0.04 2.28 2.29 1xtrA1 PRO 2 HB3 -0.01 -0.02 0.05 -0.04 2.02 1.99 1xtrA1 PRO 2 HG2 -0.04 0.01 0.00 -0.04 2.03 1.96 1xtrA1 PRO 2 HG3 -0.01 -0.00 0.01 -0.04 2.03 1.99 1xtrA1 PRO 2 HD2 -0.02 0.02 -0.01 -0.04 3.68 3.62 1xtrA1 PRO 2 HD3 -0.01 -0.01 0.02 -0.04 3.65 3.61 1xtrA1 GLN 3 H -0.01 0.09 0.08 -0.55 8.47 8.07 1xtrA1 GLN 3 HA -0.02 0.03 0.34 -0.75 4.36 3.95 1xtrA1 GLN 3 HB2 -0.01 -0.02 0.15 -0.04 2.15 2.23 1xtrA1 GLN 3 HB3 -0.00 -0.02 0.06 -0.04 2.02 2.02 1xtrA1 GLN 3 HG2 -0.00 0.01 0.08 -0.04 2.40 2.44 1xtrA1 GLN 3 HG3 0.00 -0.02 0.02 -0.04 2.39 2.35 1xtrA1 GLN 3 HE21 0.04 -0.02 -0.12 -0.04 6.97 6.83 1xtrA1 GLN 3 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.61 1xtrA1 SER 4 H -0.01 0.05 -0.43 -0.55 8.46 7.52 1xtrA1 SER 4 HA -0.04 0.32 0.83 -0.75 4.49 4.85 1xtrA1 SER 4 HB2 0.11 0.01 -0.19 -0.04 3.95 3.84 1xtrA1 SER 4 HB3 0.06 -0.09 -0.08 -0.04 3.93 3.77 1xtrA1 LYS 5 H -0.07 0.42 0.30 -0.55 8.42 8.52 1xtrA1 LYS 5 HA 0.03 0.16 0.91 -0.75 4.32 4.66 1xtrA1 LYS 5 HB2 -0.16 -0.00 0.06 -0.04 1.87 1.72 1xtrA1 LYS 5 HB3 0.13 0.01 0.02 -0.04 1.79 1.91 1xtrA1 LYS 5 HG2 -0.02 0.01 -0.04 -0.04 1.46 1.37 1xtrA1 LYS 5 HG3 -0.17 0.10 -0.16 -0.04 1.46 1.19 1xtrA1 LYS 5 HD2 -0.11 -0.01 -0.05 -0.04 1.69 1.47 1xtrA1 LYS 5 HD3 0.11 -0.02 -0.02 -0.04 1.68 1.71 1xtrA1 LYS 5 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.91 1xtrA1 LYS 5 HE3 -0.08 0.03 -0.04 -0.04 2.99 2.86 1xtrA1 SER 6 H 0.09 0.23 0.18 -0.55 8.46 8.41 1xtrA1 SER 6 HA 0.20 0.26 1.17 -0.75 4.49 5.36 1xtrA1 SER 6 HB2 0.05 -0.03 0.13 -0.04 3.95 4.06 1xtrA1 SER 6 HB3 0.07 0.04 0.02 -0.04 3.93 4.02 1xtrA1 ARG 7 H 0.14 0.61 0.30 -0.55 8.46 8.96 1xtrA1 ARG 7 HA 0.06 0.17 0.91 -0.75 4.34 4.73 1xtrA1 ARG 7 HB2 0.04 -0.05 -0.04 -0.04 1.90 1.80 1xtrA1 ARG 7 HB3 0.00 0.02 -0.08 -0.04 1.80 1.70 1xtrA1 ARG 7 HG2 0.22 -0.10 -0.60 -0.04 1.67 1.15 1xtrA1 ARG 7 HG3 -0.03 0.01 -0.16 -0.04 1.67 1.45 1xtrA1 ARG 7 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 1xtrA1 ARG 7 HD3 0.08 0.17 0.11 -0.04 3.22 3.54 1xtrA1 LYS 8 H 0.02 0.17 0.21 -0.55 8.42 8.27 1xtrA1 LYS 8 HA 0.03 0.30 1.17 -0.75 4.32 5.06 1xtrA1 LYS 8 HB2 0.02 -0.03 0.10 -0.04 1.87 1.92 1xtrA1 LYS 8 HB3 0.00 0.04 0.30 -0.04 1.79 2.09 1xtrA1 LYS 8 HG2 -0.02 -0.03 -0.07 -0.04 1.46 1.30 1xtrA1 LYS 8 HG3 0.00 0.16 0.03 -0.04 1.46 1.62 1xtrA1 LYS 8 HD2 0.03 -0.06 -0.08 -0.04 1.69 1.54 1xtrA1 LYS 8 HD3 0.03 -0.07 -0.00 -0.04 1.68 1.60 1xtrA1 LYS 8 HE2 0.03 0.14 0.10 -0.04 2.99 3.21 1xtrA1 LYS 8 HE3 0.04 0.05 -0.04 -0.04 2.99 3.00 1xtrA1 ILE 9 H 0.02 0.60 0.32 -0.55 8.25 8.63 1xtrA1 ILE 9 HA -0.11 0.30 1.11 -0.75 4.18 4.72 1xtrA1 ILE 9 HB 0.08 -0.06 -0.02 -0.04 1.89 1.85 1xtrA1 ILE 9 HG12 0.03 -0.02 -0.20 -0.04 1.49 1.26 1xtrA1 ILE 9 HG13 -0.03 0.04 -0.19 -0.04 1.21 0.99 1xtrA1 ILE 9 HG23 0.05 -0.02 -0.42 -0.04 0.93 0.50 1xtrA1 ILE 9 HD13 -0.01 0.03 -0.63 -0.04 0.88 0.23 1xtrA1 ALA 10 H -0.23 0.63 0.35 -0.55 8.40 8.60 1xtrA1 ALA 10 HA -0.12 0.16 1.04 -0.75 4.34 4.67 1xtrA1 ALA 10 HB3 -0.26 0.02 0.08 -0.04 1.41 1.21 1xtrA1 ILE 11 H -0.03 0.58 0.29 -0.55 8.25 8.54 1xtrA1 ILE 11 HA 0.04 0.19 0.98 -0.75 4.18 4.64 1xtrA1 ILE 11 HB 0.07 -0.10 0.21 -0.04 1.89 2.03 1xtrA1 ILE 11 HG12 0.26 -0.02 -0.08 -0.04 1.49 1.60 1xtrA1 ILE 11 HG13 0.10 0.05 -0.15 -0.04 1.21 1.18 1xtrA1 ILE 11 HG23 0.07 0.01 -0.07 -0.04 0.93 0.89 1xtrA1 ILE 11 HD13 0.19 -0.03 -0.28 -0.04 0.88 0.71 1xtrA1 LEU 12 H 0.08 0.71 0.36 -0.55 8.37 8.99 1xtrA1 LEU 12 HA 0.03 0.17 0.98 -0.75 4.35 4.78 1xtrA1 LEU 12 HB2 0.15 0.00 -0.01 -0.04 1.64 1.74 1xtrA1 LEU 12 HB3 0.11 -0.05 0.07 -0.04 1.64 1.73 1xtrA1 LEU 12 HG 0.07 -0.08 -0.37 -0.04 1.64 1.22 1xtrA1 LEU 12 HD13 0.41 0.03 -0.09 -0.04 0.93 1.24 1xtrA1 LEU 12 HD23 -0.17 0.02 -0.07 -0.04 0.89 0.62 1xtrA1 GLY 13 H 0.10 0.23 0.17 -0.55 8.43 8.38 1xtrA1 GLY 13 HA2 0.17 0.01 0.35 -0.51 4.01 4.03 1xtrA1 GLY 13 HA3 0.15 0.25 0.73 -0.51 4.01 4.63 1xtrA1 TYR 14 H 0.28 0.13 0.21 -0.55 8.29 8.36 1xtrA1 TYR 14 HA 0.08 0.43 0.60 -0.75 4.56 4.91 1xtrA1 TYR 14 HB2 0.08 0.02 0.21 -0.04 3.06 3.33 1xtrA1 TYR 14 HB3 0.10 -0.09 0.14 -0.04 2.98 3.09 1xtrA1 TYR 14 HD2 0.07 0.19 0.13 -0.04 7.15 7.50 1xtrA1 TYR 14 HE2 0.05 -0.02 -0.01 -0.04 6.85 6.83 1xtrA1 ARG 15 H -0.69 0.19 0.16 -0.55 8.46 7.56 1xtrA1 ARG 15 HA -0.04 0.07 0.56 -0.75 4.34 4.18 1xtrA1 ARG 15 HB2 -0.04 -0.01 0.10 -0.04 1.90 1.91 1xtrA1 ARG 15 HB3 -0.07 0.06 0.15 -0.04 1.80 1.90 1xtrA1 ARG 15 HG2 -0.97 -0.07 0.13 -0.04 1.67 0.72 1xtrA1 ARG 15 HG3 -0.34 0.02 -0.03 -0.04 1.67 1.28 1xtrA1 ARG 15 HD2 -0.05 0.02 0.00 -0.04 3.22 3.16 1xtrA1 ARG 15 HD3 -0.07 0.11 -0.05 -0.04 3.22 3.18 1xtrA1 SER 16 H 0.10 0.13 0.18 -0.55 8.46 8.31 1xtrA1 SER 16 HA 0.07 0.00 0.35 -0.75 4.49 4.15 1xtrA1 SER 16 HB2 -0.11 0.28 -0.01 -0.04 3.95 4.07 1xtrA1 SER 16 HB3 -0.15 0.01 0.12 -0.04 3.93 3.87 1xtrA1 VAL 17 H 0.06 0.27 -0.63 -0.55 8.24 7.39 1xtrA1 VAL 17 HA 0.08 0.09 0.32 -0.75 4.13 3.87 1xtrA1 VAL 17 HB 0.11 -0.07 -0.31 -0.04 2.12 1.81 1xtrA1 VAL 17 HG13 0.21 0.04 -0.10 -0.04 0.97 1.07 1xtrA1 VAL 17 HG23 0.11 0.07 -0.22 -0.04 0.95 0.86 1xtrA1 GLY 18 H 0.09 -0.05 -0.31 -0.55 8.43 7.61 1xtrA1 GLY 18 HA2 0.10 -0.01 0.17 -0.51 4.01 3.77 1xtrA1 GLY 18 HA3 0.08 0.22 0.78 -0.51 4.01 4.59 1xtrA1 LYS 19 H 0.08 0.07 -0.02 -0.55 8.42 8.00 1xtrA1 LYS 19 HA 0.07 0.15 0.24 -0.75 4.32 4.02 1xtrA1 LYS 19 HB2 0.07 -0.05 0.03 -0.04 1.87 1.88 1xtrA1 LYS 19 HB3 0.07 0.13 -0.09 -0.04 1.79 1.86 1xtrA1 LYS 19 HG2 0.07 0.07 -0.22 -0.04 1.46 1.34 1xtrA1 LYS 19 HG3 0.08 -0.15 -0.13 -0.04 1.46 1.22 1xtrA1 LYS 19 HD2 0.06 0.23 -0.30 -0.04 1.69 1.63 1xtrA1 LYS 19 HD3 0.09 -0.03 -0.60 -0.04 1.68 1.09 1xtrA1 LYS 19 HE2 0.06 0.03 -0.07 -0.04 2.99 2.96 1xtrA1 LYS 19 HE3 0.06 0.11 -0.29 -0.04 2.99 2.83 1xtrA1 SER 20 H 0.08 0.03 -0.15 -0.55 8.46 7.87 1xtrA1 SER 20 HA 0.08 0.16 0.45 -0.75 4.49 4.43 1xtrA1 SER 20 HB2 0.04 -0.07 0.06 -0.04 3.95 3.94 1xtrA1 SER 20 HB3 0.05 0.08 -0.03 -0.04 3.93 4.00 1xtrA1 SER 21 H 0.07 0.03 -0.15 -0.55 8.46 7.85 1xtrA1 SER 21 HA 0.01 0.07 0.38 -0.75 4.49 4.20 1xtrA1 SER 21 HB2 0.15 -0.01 0.09 -0.04 3.95 4.14 1xtrA1 SER 21 HB3 0.24 0.07 0.04 -0.04 3.93 4.24 1xtrA1 LEU 22 H 0.10 0.58 -0.31 -0.55 8.37 8.20 1xtrA1 LEU 22 HA 0.13 -0.04 0.35 -0.75 4.35 4.03 1xtrA1 LEU 22 HB2 0.08 0.26 0.06 -0.04 1.64 1.99 1xtrA1 LEU 22 HB3 0.13 0.12 -0.10 -0.04 1.64 1.75 1xtrA1 LEU 22 HG 0.04 -0.18 -0.18 -0.04 1.64 1.28 1xtrA1 LEU 22 HD13 -0.05 0.01 -0.21 -0.04 0.93 0.64 1xtrA1 LEU 22 HD23 0.10 0.01 -0.07 -0.04 0.89 0.89 1xtrA1 THR 23 H 0.10 0.26 -0.38 -0.55 8.28 7.70 1xtrA1 THR 23 HA 0.09 0.06 0.45 -0.75 4.39 4.24 1xtrA1 THR 23 HB -0.01 0.02 0.23 -0.04 4.32 4.51 1xtrA1 THR 23 HG23 -0.17 -0.02 -0.14 -0.04 1.22 0.84 1xtrA1 ILE 24 H -0.08 0.82 0.07 -0.55 8.25 8.52 1xtrA1 ILE 24 HA -0.39 0.02 0.47 -0.75 4.18 3.52 1xtrA1 ILE 24 HB -0.07 0.06 0.11 -0.04 1.89 1.95 1xtrA1 ILE 24 HG12 -0.05 -0.02 -0.05 -0.04 1.49 1.34 1xtrA1 ILE 24 HG13 -0.26 0.01 0.00 -0.04 1.21 0.92 1xtrA1 ILE 24 HG23 -0.07 0.02 -0.18 -0.04 0.93 0.66 1xtrA1 ILE 24 HD13 -0.07 -0.05 -0.08 -0.04 0.88 0.64 1xtrA1 GLN 25 H 0.03 0.60 -0.09 -0.55 8.47 8.47 1xtrA1 GLN 25 HA 0.04 0.14 0.37 -0.75 4.36 4.15 1xtrA1 GLN 25 HB2 0.15 0.18 0.16 -0.04 2.15 2.60 1xtrA1 GLN 25 HB3 0.12 0.01 0.10 -0.04 2.02 2.22 1xtrA1 GLN 25 HG2 0.08 -0.17 -0.29 -0.04 2.40 1.98 1xtrA1 GLN 25 HG3 0.10 -0.02 -0.31 -0.04 2.39 2.12 1xtrA1 GLN 25 HE21 0.07 0.00 -0.25 -0.04 6.97 6.76 1xtrA1 GLN 25 HE22 0.08 0.20 -0.27 -0.04 7.69 7.66 1xtrA1 PHE 26 H 0.14 0.28 -0.44 -0.55 8.34 7.77 1xtrA1 PHE 26 HA -0.04 0.01 0.36 -0.75 4.62 4.20 1xtrA1 PHE 26 HB2 0.08 -0.05 -0.09 -0.04 3.15 3.05 1xtrA1 PHE 26 HB3 -0.34 0.10 0.12 -0.04 3.06 2.91 1xtrA1 PHE 26 HD2 -0.45 -0.04 -0.08 -0.04 7.28 6.67 1xtrA1 PHE 26 HE2 -0.19 -0.02 -0.10 -0.04 7.38 7.03 1xtrA1 PHE 26 HZ -0.07 0.01 -0.19 -0.04 7.32 7.03 1xtrA1 VAL 27 H -0.22 0.53 -0.03 -0.55 8.24 7.97 1xtrA1 VAL 27 HA -0.61 0.05 0.41 -0.75 4.13 3.22 1xtrA1 VAL 27 HB -0.48 -0.10 0.17 -0.04 2.12 1.67 1xtrA1 VAL 27 HG13 -0.19 -0.02 -0.15 -0.04 0.97 0.57 1xtrA1 VAL 27 HG23 -0.36 0.07 0.02 -0.04 0.95 0.63 1xtrA1 GLU 28 H -0.20 0.56 0.17 -0.55 8.60 8.58 1xtrA1 GLU 28 HA -0.11 0.16 0.76 -0.75 4.29 4.34 1xtrA1 GLU 28 HB2 -0.09 -0.07 0.06 -0.04 2.09 1.96 1xtrA1 GLU 28 HB3 -0.06 -0.03 0.03 -0.04 1.99 1.90 1xtrA1 GLU 28 HG2 -0.05 0.05 -0.04 -0.04 2.34 2.26 1xtrA1 GLU 28 HG3 -0.19 -0.06 0.00 -0.04 2.34 2.05 1xtrA1 GLY 29 H -0.08 0.33 0.02 -0.55 8.43 8.16 1xtrA1 GLY 29 HA2 -0.03 0.26 0.37 -0.51 4.01 4.10 1xtrA1 GLY 29 HA3 -0.04 0.14 0.76 -0.51 4.01 4.36 1xtrA1 GLN 30 H -0.01 0.04 -0.14 -0.55 8.47 7.81 1xtrA1 GLN 30 HA 0.05 0.25 0.92 -0.75 4.36 4.82 1xtrA1 GLN 30 HB2 -0.00 -0.05 -0.12 -0.04 2.15 1.94 1xtrA1 GLN 30 HB3 0.03 -0.08 0.04 -0.04 2.02 1.97 1xtrA1 GLN 30 HG2 0.01 0.06 -0.11 -0.04 2.40 2.32 1xtrA1 GLN 30 HG3 -0.01 0.06 -0.30 -0.04 2.39 2.11 1xtrA1 GLN 30 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.87 1xtrA1 GLN 30 HE22 -0.00 0.05 -0.06 -0.04 7.69 7.64 1xtrA1 PHE 31 H 0.14 0.22 0.09 -0.55 8.34 8.24 1xtrA1 PHE 31 HA -0.00 0.18 0.93 -0.75 4.62 4.98 1xtrA1 PHE 31 HB2 0.00 0.09 -0.00 -0.04 3.15 3.20 1xtrA1 PHE 31 HB3 0.00 -0.02 0.13 -0.04 3.06 3.13 1xtrA1 PHE 31 HD2 0.01 0.15 -0.09 -0.04 7.28 7.30 1xtrA1 PHE 31 HE2 0.01 -0.08 -0.13 -0.04 7.38 7.14 1xtrA1 PHE 31 HZ 0.01 -0.02 -0.09 -0.04 7.32 7.17 1xtrA1 VAL 32 H -0.33 0.16 0.06 -0.55 8.24 7.58 1xtrA1 VAL 32 HA -0.21 0.14 0.74 -0.75 4.13 4.04 1xtrA1 VAL 32 HB -0.13 0.00 -0.03 -0.04 2.12 1.92 1xtrA1 VAL 32 HG13 -0.07 0.02 -0.10 -0.04 0.97 0.77 1xtrA1 VAL 32 HG23 -0.15 0.01 -0.03 -0.04 0.95 0.74 1xtrA1 ASP 33 H -0.18 0.13 0.17 -0.55 8.40 7.98 1xtrA1 ASP 33 HA -0.27 0.16 0.70 -0.75 4.63 4.46 1xtrA1 ASP 33 HB2 -0.04 0.04 0.04 -0.04 2.71 2.71 1xtrA1 ASP 33 HB3 -0.04 0.01 0.05 -0.04 2.70 2.68 1xtrA1 SER 34 H -0.08 -0.03 0.02 -0.55 8.46 7.82 1xtrA1 SER 34 HA 0.00 0.06 0.31 -0.75 4.49 4.11 1xtrA1 SER 34 HB2 -0.05 -0.03 0.11 -0.04 3.95 3.94 1xtrA1 SER 34 HB3 -0.03 0.09 -0.01 -0.04 3.93 3.95 1xtrA1 TYR 35 H 0.12 0.18 0.30 -0.55 8.29 8.33 1xtrA1 TYR 35 HA -0.03 -0.03 0.40 -0.75 4.56 4.14 1xtrA1 TYR 35 HB2 -0.02 0.05 0.15 -0.04 3.06 3.20 1xtrA1 TYR 35 HB3 -0.01 -0.00 0.20 -0.04 2.98 3.13 1xtrA1 TYR 35 HD2 -0.01 0.01 -0.03 -0.04 7.15 7.08 1xtrA1 TYR 35 HE2 -0.01 -0.08 -0.03 -0.04 6.85 6.68 1xtrA1 ASP 36 H -0.30 0.16 0.18 -0.55 8.40 7.89 1xtrA1 ASP 36 HA -0.30 0.24 0.89 -0.75 4.63 4.71 1xtrA1 ASP 36 HB2 -0.13 -0.08 0.10 -0.04 2.71 2.56 1xtrA1 ASP 36 HB3 -0.13 0.08 -0.04 -0.04 2.70 2.57 1xtrA1 PRO 37 HA -0.25 -0.09 0.48 -0.51 4.44 4.06 1xtrA1 PRO 37 HB2 -0.08 0.05 0.04 -0.04 2.28 2.25 1xtrA1 PRO 37 HB3 -0.05 0.02 0.09 -0.04 2.02 2.04 1xtrA1 PRO 37 HG2 -0.05 0.07 0.07 -0.04 2.03 2.08 1xtrA1 PRO 37 HG3 -0.14 -0.01 0.04 -0.04 2.03 1.88 1xtrA1 PRO 37 HD2 -0.16 0.11 0.19 -0.04 3.68 3.78 1xtrA1 PRO 37 HD3 -0.36 0.26 0.16 -0.04 3.65 3.67 1xtrA1 THR 38 H -0.06 -0.00 0.24 -0.55 8.28 7.91 1xtrA1 THR 38 HA -0.04 0.19 0.81 -0.75 4.39 4.59 1xtrA1 THR 38 HB 0.01 -0.03 0.06 -0.04 4.32 4.31 1xtrA1 THR 38 HG23 0.02 0.01 -0.35 -0.04 1.22 0.86 1xtrA1 ILE 39 H -0.02 0.09 0.13 -0.55 8.25 7.91 1xtrA1 ILE 39 HA 0.00 0.13 0.65 -0.75 4.18 4.20 1xtrA1 ILE 39 HB -0.01 0.04 0.10 -0.04 1.89 1.98 1xtrA1 ILE 39 HG12 -0.02 -0.06 0.11 -0.04 1.49 1.48 1xtrA1 ILE 39 HG13 -0.02 0.04 0.04 -0.04 1.21 1.22 1xtrA1 ILE 39 HG23 -0.01 0.01 0.01 -0.04 0.93 0.90 1xtrA1 ILE 39 HD13 -0.02 0.01 -0.12 -0.04 0.88 0.71 1xtrA1 GLU 40 H -0.00 0.03 0.01 -0.55 8.60 8.09 1xtrA1 GLU 40 HA 0.04 0.20 0.32 -0.75 4.29 4.09 1xtrA1 GLU 40 HB2 0.06 0.23 0.02 -0.04 2.09 2.36 1xtrA1 GLU 40 HB3 0.02 -0.04 -0.02 -0.04 1.99 1.91 1xtrA1 GLU 40 HG2 0.06 0.10 -0.15 -0.04 2.34 2.31 1xtrA1 GLU 40 HG3 0.17 -0.05 0.01 -0.04 2.34 2.43 1xtrA1 ASN 41 H 0.02 0.46 0.22 -0.55 8.53 8.69 1xtrA1 ASN 41 HA -0.15 0.21 0.94 -0.75 4.76 5.01 1xtrA1 ASN 41 HB2 0.11 -0.04 0.07 -0.04 2.88 2.98 1xtrA1 ASN 41 HB3 -0.40 0.03 0.03 -0.04 2.79 2.41 1xtrA1 ASN 41 HD21 0.02 0.01 -0.05 -0.04 7.03 6.97 1xtrA1 ASN 41 HD22 0.09 0.00 -0.02 -0.04 7.74 7.76 1xtrA1 THR 42 H -0.47 0.24 0.15 -0.55 8.28 7.65 1xtrA1 THR 42 HA -0.05 0.34 1.01 -0.75 4.39 4.94 1xtrA1 THR 42 HB -0.12 -0.06 0.03 -0.04 4.32 4.13 1xtrA1 THR 42 HG23 -0.03 0.01 -0.23 -0.04 1.22 0.93 1xtrA1 PHE 43 H 0.22 0.43 0.28 -0.55 8.34 8.72 1xtrA1 PHE 43 HA -0.02 0.19 0.95 -0.75 4.62 4.99 1xtrA1 PHE 43 HB2 -0.04 -0.02 0.01 -0.04 3.15 3.06 1xtrA1 PHE 43 HB3 -0.05 0.06 0.01 -0.04 3.06 3.04 1xtrA1 PHE 43 HD2 -0.02 0.06 -0.07 -0.04 7.28 7.21 1xtrA1 PHE 43 HE2 -0.01 -0.01 -0.10 -0.04 7.38 7.21 1xtrA1 PHE 43 HZ -0.01 -0.03 -0.07 -0.04 7.32 7.17 1xtrA1 THR 44 H 0.09 0.20 0.11 -0.55 8.28 8.13 1xtrA1 THR 44 HA 0.08 0.36 1.14 -0.75 4.39 5.22 1xtrA1 THR 44 HB 0.06 -0.04 0.19 -0.04 4.32 4.48 1xtrA1 THR 44 HG23 0.11 0.01 -0.19 -0.04 1.22 1.11 1xtrA1 LYS 45 H 0.05 0.41 0.20 -0.55 8.42 8.53 1xtrA1 LYS 45 HA -0.09 0.13 0.80 -0.75 4.32 4.41 1xtrA1 LYS 45 HB2 -0.15 -0.07 -0.03 -0.04 1.87 1.58 1xtrA1 LYS 45 HB3 0.05 -0.03 0.01 -0.04 1.79 1.77 1xtrA1 LYS 45 HG2 -1.07 -0.03 -0.15 -0.04 1.46 0.16 1xtrA1 LYS 45 HG3 -0.23 0.07 -0.25 -0.04 1.46 1.02 1xtrA1 LYS 45 HD2 -0.23 -0.07 0.16 -0.04 1.69 1.51 1xtrA1 LYS 45 HD3 -0.41 -0.07 0.07 -0.04 1.68 1.23 1xtrA1 LYS 45 HE2 -0.82 0.11 0.02 -0.04 2.99 2.25 1xtrA1 LYS 45 HE3 -0.35 0.02 0.06 -0.04 2.99 2.69 1xtrA1 LEU 46 H -0.11 0.22 0.20 -0.55 8.37 8.14 1xtrA1 LEU 46 HA -0.15 0.25 0.97 -0.75 4.35 4.68 1xtrA1 LEU 46 HB2 -0.19 -0.01 0.05 -0.04 1.64 1.46 1xtrA1 LEU 46 HB3 -0.11 -0.03 0.20 -0.04 1.64 1.66 1xtrA1 LEU 46 HG -0.15 -0.04 -0.00 -0.04 1.64 1.41 1xtrA1 LEU 46 HD13 -0.08 0.01 -0.13 -0.04 0.93 0.69 1xtrA1 LEU 46 HD23 -0.68 0.06 -0.01 -0.04 0.89 0.21 1xtrA1 ILE 47 H 0.05 0.50 0.27 -0.55 8.25 8.52 1xtrA1 ILE 47 HA 0.04 0.12 0.65 -0.75 4.18 4.24 1xtrA1 ILE 47 HB 0.16 0.02 0.02 -0.04 1.89 2.05 1xtrA1 ILE 47 HG12 0.20 -0.04 -0.13 -0.04 1.49 1.48 1xtrA1 ILE 47 HG13 0.18 -0.00 -0.37 -0.04 1.21 0.98 1xtrA1 ILE 47 HG23 0.20 0.01 -0.39 -0.04 0.93 0.72 1xtrA1 ILE 47 HD13 0.21 0.01 -0.24 -0.04 0.88 0.82 1xtrA1 THR 48 H 0.07 0.15 0.14 -0.55 8.28 8.10 1xtrA1 THR 48 HA 0.16 0.28 1.10 -0.75 4.39 5.17 1xtrA1 THR 48 HB 0.03 0.01 -0.15 -0.04 4.32 4.17 1xtrA1 THR 48 HG23 0.03 -0.01 0.02 -0.04 1.22 1.23 1xtrA1 VAL 49 H 0.23 0.94 0.20 -0.55 8.24 9.07 1xtrA1 VAL 49 HA 0.10 0.07 0.84 -0.75 4.13 4.39 1xtrA1 VAL 49 HB 0.32 0.07 0.06 -0.04 2.12 2.53 1xtrA1 VAL 49 HG13 0.06 -0.00 -0.16 -0.04 0.97 0.84 1xtrA1 VAL 49 HG23 0.07 0.00 -0.24 -0.04 0.95 0.75 1xtrA1 ASN 50 H 0.07 0.15 0.07 -0.55 8.53 8.27 1xtrA1 ASN 50 HA 0.04 0.02 0.31 -0.75 4.76 4.38 1xtrA1 ASN 50 HB2 0.08 0.23 0.06 -0.04 2.88 3.21 1xtrA1 ASN 50 HB3 0.05 0.02 0.21 -0.04 2.79 3.03 1xtrA1 ASN 50 HD21 0.05 -0.00 -0.08 -0.04 7.03 6.95 1xtrA1 ASN 50 HD22 0.08 0.10 -0.15 -0.04 7.74 7.72 1xtrA1 GLY 51 H 0.04 0.05 -0.31 -0.55 8.43 7.67 1xtrA1 GLY 51 HA2 0.02 -0.03 0.24 -0.51 4.01 3.73 1xtrA1 GLY 51 HA3 0.02 0.17 0.52 -0.51 4.01 4.21 1xtrA1 GLN 52 H 0.03 0.40 -0.77 -0.55 8.47 7.59 1xtrA1 GLN 52 HA -0.09 0.13 0.65 -0.75 4.36 4.30 1xtrA1 GLN 52 HB2 -0.06 0.01 0.02 -0.04 2.15 2.08 1xtrA1 GLN 52 HB3 -0.02 0.09 0.11 -0.04 2.02 2.16 1xtrA1 GLN 52 HG2 -0.37 -0.04 -0.07 -0.04 2.40 1.88 1xtrA1 GLN 52 HG3 -0.92 0.04 -0.34 -0.04 2.39 1.13 1xtrA1 GLN 52 HE21 -0.13 0.30 -0.21 -0.04 6.97 6.89 1xtrA1 GLN 52 HE22 -0.32 0.36 0.05 -0.04 7.69 7.74 1xtrA1 GLU 53 H -0.11 0.30 0.22 -0.55 8.60 8.46 1xtrA1 GLU 53 HA 0.01 -0.04 0.65 -0.75 4.29 4.15 1xtrA1 GLU 53 HB2 -0.02 -0.05 0.06 -0.04 2.09 2.04 1xtrA1 GLU 53 HB3 -0.04 0.28 0.24 -0.04 1.99 2.43 1xtrA1 GLU 53 HG2 -0.01 0.02 -0.27 -0.04 2.34 2.04 1xtrA1 GLU 53 HG3 -0.01 -0.09 -0.09 -0.04 2.34 2.11 1xtrA1 TYR 54 H 0.14 0.47 0.26 -0.55 8.29 8.62 1xtrA1 TYR 54 HA 0.07 0.16 1.09 -0.75 4.56 5.13 1xtrA1 TYR 54 HB2 0.05 0.10 0.11 -0.04 3.06 3.29 1xtrA1 TYR 54 HB3 0.06 -0.06 -0.06 -0.04 2.98 2.89 1xtrA1 TYR 54 HD2 0.05 -0.01 -0.11 -0.04 7.15 7.04 1xtrA1 TYR 54 HE2 0.04 0.03 -0.05 -0.04 6.85 6.82 1xtrA1 HIS 55 H 0.30 0.89 0.42 -0.55 8.41 9.46 1xtrA1 HIS 55 HA 0.08 0.12 0.85 -0.75 4.63 4.92 1xtrA1 HIS 55 HB2 0.06 0.11 0.06 -0.04 3.26 3.45 1xtrA1 HIS 55 HB3 0.05 -0.05 0.08 -0.04 3.20 3.25 1xtrA1 HIS 55 HD2 0.03 0.00 -0.09 -0.04 6.97 6.86 1xtrA1 HIS 55 HE1 0.01 -0.02 -0.10 -0.04 7.75 7.60 1xtrA1 LEU 56 H 0.08 0.56 0.20 -0.55 8.37 8.66 1xtrA1 LEU 56 HA 0.11 0.23 0.91 -0.75 4.35 4.84 1xtrA1 LEU 56 HB2 0.12 0.04 0.14 -0.04 1.64 1.90 1xtrA1 LEU 56 HB3 0.10 -0.05 -0.09 -0.04 1.64 1.56 1xtrA1 LEU 56 HG 0.13 -0.03 -0.13 -0.04 1.64 1.57 1xtrA1 LEU 56 HD13 0.15 -0.01 -0.14 -0.04 0.93 0.89 1xtrA1 LEU 56 HD23 0.01 0.00 -0.13 -0.04 0.89 0.73 1xtrA1 GLN 57 H 0.08 0.83 0.46 -0.55 8.47 9.30 1xtrA1 GLN 57 HA 0.07 0.15 0.95 -0.75 4.36 4.78 1xtrA1 GLN 57 HB2 0.07 0.01 0.02 -0.04 2.15 2.20 1xtrA1 GLN 57 HB3 0.05 -0.05 0.23 -0.04 2.02 2.21 1xtrA1 GLN 57 HG2 0.04 -0.00 -0.17 -0.04 2.40 2.22 1xtrA1 GLN 57 HG3 0.04 0.00 -0.05 -0.04 2.39 2.34 1xtrA1 GLN 57 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.88 1xtrA1 GLN 57 HE22 0.03 -0.01 -0.08 -0.04 7.69 7.59 1xtrA1 LEU 58 H 0.10 0.60 0.30 -0.55 8.37 8.83 1xtrA1 LEU 58 HA 0.07 0.22 0.94 -0.75 4.35 4.83 1xtrA1 LEU 58 HB2 0.16 -0.08 0.15 -0.04 1.64 1.83 1xtrA1 LEU 58 HB3 0.12 -0.03 -0.02 -0.04 1.64 1.66 1xtrA1 LEU 58 HG 0.07 0.05 -0.10 -0.04 1.64 1.62 1xtrA1 LEU 58 HD13 -0.22 -0.02 -0.06 -0.04 0.93 0.60 1xtrA1 LEU 58 HD23 0.14 0.00 -0.15 -0.04 0.89 0.84 1xtrA1 VAL 59 H 0.03 0.83 0.42 -0.55 8.24 8.97 1xtrA1 VAL 59 HA 0.04 0.26 1.10 -0.75 4.13 4.77 1xtrA1 VAL 59 HB -0.11 -0.07 0.23 -0.04 2.12 2.13 1xtrA1 VAL 59 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.81 1xtrA1 VAL 59 HG23 0.03 0.04 -0.16 -0.04 0.95 0.81 1xtrA1 ASP 60 H 0.10 0.45 0.11 -0.55 8.40 8.52 1xtrA1 ASP 60 HA 0.07 0.06 0.62 -0.75 4.63 4.62 1xtrA1 ASP 60 HB2 0.21 0.00 0.01 -0.04 2.71 2.89 1xtrA1 ASP 60 HB3 0.19 -0.05 0.17 -0.04 2.70 2.96 1xtrA1 THR 61 H -0.05 0.41 0.31 -0.55 8.28 8.40 1xtrA1 THR 61 HA 0.02 0.07 0.43 -0.75 4.39 4.16 1xtrA1 THR 61 HB -0.02 0.01 0.12 -0.04 4.32 4.39 1xtrA1 THR 61 HG23 -0.68 0.03 0.01 -0.04 1.22 0.55 1xtrA1 ALA 62 H 0.08 0.18 0.14 -0.55 8.40 8.26 1xtrA1 ALA 62 HA 0.03 -0.04 0.55 -0.75 4.34 4.13 1xtrA1 ALA 62 HB3 0.04 0.05 0.16 -0.04 1.41 1.61 1xtrA1 GLY 63 H 0.03 -0.03 0.20 -0.55 8.43 8.09 1xtrA1 GLY 63 HA2 0.06 0.29 0.40 -0.51 4.01 4.25 1xtrA1 GLY 63 HA3 0.02 -0.19 0.32 -0.51 4.01 3.64 1xtrA1 GLN 64 H 0.12 0.28 0.22 -0.55 8.47 8.53 1xtrA1 GLN 64 HA 0.11 0.20 0.88 -0.75 4.36 4.79 1xtrA1 GLN 64 HB2 0.11 0.01 0.07 -0.04 2.15 2.30 1xtrA1 GLN 64 HB3 0.08 0.08 0.00 -0.04 2.02 2.14 1xtrA1 GLN 64 HG2 0.08 0.07 0.07 -0.04 2.40 2.58 1xtrA1 GLN 64 HG3 0.12 -0.09 -0.08 -0.04 2.39 2.30 1xtrA1 GLN 64 HE21 -0.18 0.01 0.02 -0.04 6.97 6.77 1xtrA1 GLN 64 HE22 0.01 0.07 0.02 -0.04 7.69 7.75 1xtrA1 ASP 65 H 0.13 0.21 -0.02 -0.55 8.40 8.18 1xtrA1 ASP 65 HA 0.17 0.13 0.68 -0.75 4.63 4.86 1xtrA1 ASP 65 HB2 0.09 -0.18 0.21 -0.04 2.71 2.78 1xtrA1 ASP 65 HB3 0.37 0.06 -0.11 -0.04 2.70 2.98 1xtrA1 GLU 66 H -0.15 0.11 0.12 -0.55 8.60 8.14 1xtrA1 GLU 66 HA -0.15 0.11 0.43 -0.75 4.29 3.93 1xtrA1 GLU 66 HB2 -1.16 0.00 0.06 -0.04 2.09 0.95 1xtrA1 GLU 66 HB3 -0.41 0.07 0.06 -0.04 1.99 1.67 1xtrA1 GLU 66 HG2 -0.26 0.06 0.03 -0.04 2.34 2.13 1xtrA1 GLU 66 HG3 -0.23 -0.11 0.13 -0.04 2.34 2.08 1xtrA1 TYR 67 H -0.11 0.04 -0.14 -0.55 8.29 7.53 1xtrA1 TYR 67 HA 0.03 0.27 0.96 -0.75 4.56 5.08 1xtrA1 TYR 67 HB2 0.03 0.01 0.18 -0.04 3.06 3.23 1xtrA1 TYR 67 HB3 0.02 0.06 0.05 -0.04 2.98 3.07 1xtrA1 TYR 67 HD2 0.03 0.03 0.01 -0.04 7.15 7.18 1xtrA1 TYR 67 HE2 0.02 0.02 0.00 -0.04 6.85 6.85 1xtrA1 SER 68 H 0.11 0.47 -0.13 -0.55 8.46 8.37 1xtrA1 SER 68 HA 0.10 0.06 0.54 -0.75 4.49 4.44 1xtrA1 SER 68 HB2 0.08 0.12 0.02 -0.04 3.95 4.13 1xtrA1 SER 68 HB3 0.12 0.03 -0.08 -0.04 3.93 3.96 1xtrA1 ILE 69 H 0.06 0.11 0.08 -0.55 8.25 7.95 1xtrA1 ILE 69 HA 0.08 0.05 0.40 -0.75 4.18 3.96 1xtrA1 ILE 69 HB 0.03 -0.02 0.06 -0.04 1.89 1.92 1xtrA1 ILE 69 HG12 0.04 -0.06 0.09 -0.04 1.49 1.52 1xtrA1 ILE 69 HG13 0.03 0.03 0.02 -0.04 1.21 1.24 1xtrA1 ILE 69 HG23 0.04 0.02 -0.17 -0.04 0.93 0.78 1xtrA1 ILE 69 HD13 0.04 0.01 -0.04 -0.04 0.88 0.86 1xtrA1 PHE 70 H 0.20 0.13 0.14 -0.55 8.34 8.27 1xtrA1 PHE 70 HA 0.06 0.12 0.55 -0.75 4.62 4.60 1xtrA1 PHE 70 HB2 0.01 0.00 0.09 -0.04 3.15 3.21 1xtrA1 PHE 70 HB3 0.00 -0.02 0.12 -0.04 3.06 3.12 1xtrA1 PHE 70 HD2 0.02 -0.06 -0.21 -0.04 7.28 7.00 1xtrA1 PHE 70 HE2 0.07 0.00 -0.25 -0.04 7.38 7.16 1xtrA1 PHE 70 HZ 0.12 0.09 -0.08 -0.04 7.32 7.41 1xtrA1 PRO 71 HA -0.12 -0.05 0.33 -0.51 4.44 4.09 1xtrA1 PRO 71 HB2 -0.60 -0.03 0.11 -0.04 2.28 1.73 1xtrA1 PRO 71 HB3 -0.55 -0.01 0.08 -0.04 2.02 1.49 1xtrA1 PRO 71 HG2 -0.06 0.03 0.10 -0.04 2.03 2.06 1xtrA1 PRO 71 HG3 -0.14 0.06 0.12 -0.04 2.03 2.02 1xtrA1 PRO 71 HD2 -0.54 0.06 0.16 -0.04 3.68 3.31 1xtrA1 PRO 71 HD3 -0.12 0.48 0.43 -0.04 3.65 4.40 1xtrA1 GLN 72 H -0.03 0.11 0.14 -0.55 8.47 8.15 1xtrA1 GLN 72 HA 0.13 0.21 0.37 -0.75 4.36 4.32 1xtrA1 GLN 72 HB2 0.03 0.04 0.12 -0.04 2.15 2.30 1xtrA1 GLN 72 HB3 -0.01 -0.05 0.07 -0.04 2.02 2.00 1xtrA1 GLN 72 HG2 0.02 -0.02 -0.11 -0.04 2.40 2.26 1xtrA1 GLN 72 HG3 0.05 0.07 0.08 -0.04 2.39 2.55 1xtrA1 GLN 72 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.93 1xtrA1 GLN 72 HE22 0.02 0.07 -0.00 -0.04 7.69 7.74 1xtrA1 THR 73 H -0.16 0.03 -0.29 -0.55 8.28 7.31 1xtrA1 THR 73 HA -0.00 0.14 0.51 -0.75 4.39 4.28 1xtrA1 THR 73 HB -0.06 0.08 0.00 -0.04 4.32 4.30 1xtrA1 THR 73 HG23 -0.07 -0.00 -0.01 -0.04 1.22 1.10 1xtrA1 TYR 74 H -0.11 0.28 -0.32 -0.55 8.29 7.59 1xtrA1 TYR 74 HA 0.08 0.13 0.49 -0.75 4.56 4.50 1xtrA1 TYR 74 HB2 -0.17 0.15 -0.02 -0.04 3.06 2.98 1xtrA1 TYR 74 HB3 0.14 -0.02 0.09 -0.04 2.98 3.15 1xtrA1 TYR 74 HD2 -0.19 0.08 -0.09 -0.04 7.15 6.91 1xtrA1 TYR 74 HE2 -0.06 0.00 -0.03 -0.04 6.85 6.73 1xtrA1 SER 75 H 0.20 0.10 -0.98 -0.55 8.46 7.24 1xtrA1 SER 75 HA 0.30 0.13 0.65 -0.75 4.49 4.81 1xtrA1 SER 75 HB2 0.24 -0.07 -0.04 -0.04 3.95 4.03 1xtrA1 SER 75 HB3 0.14 0.48 0.16 -0.04 3.93 4.66 1xtrA1 ILE 76 H 0.14 0.22 -0.12 -0.55 8.25 7.94 1xtrA1 ILE 76 HA 0.09 0.24 0.97 -0.75 4.18 4.72 1xtrA1 ILE 76 HB 0.05 -0.06 0.03 -0.04 1.89 1.87 1xtrA1 ILE 76 HG12 0.06 0.01 0.15 -0.04 1.49 1.67 1xtrA1 ILE 76 HG13 0.05 0.04 -0.11 -0.04 1.21 1.15 1xtrA1 ILE 76 HG23 0.05 0.01 -0.13 -0.04 0.93 0.82 1xtrA1 ILE 76 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.80 1xtrA1 ASP 77 H 0.06 0.15 0.10 -0.55 8.40 8.16 1xtrA1 ASP 77 HA 0.04 0.02 0.28 -0.75 4.63 4.21 1xtrA1 ASP 77 HB2 0.04 0.15 -0.06 -0.04 2.71 2.80 1xtrA1 ASP 77 HB3 0.03 -0.04 0.19 -0.04 2.70 2.84 1xtrA1 ILE 78 H 0.06 0.19 -0.41 -0.55 8.25 7.54 1xtrA1 ILE 78 HA -0.06 0.11 0.90 -0.75 4.18 4.38 1xtrA1 ILE 78 HB -0.10 0.06 -0.12 -0.04 1.89 1.69 1xtrA1 ILE 78 HG12 0.08 0.25 -0.39 -0.04 1.49 1.39 1xtrA1 ILE 78 HG13 0.03 -0.01 -0.12 -0.04 1.21 1.06 1xtrA1 ILE 78 HG23 -0.70 -0.05 -0.15 -0.04 0.93 -0.01 1xtrA1 ILE 78 HD13 -0.01 -0.00 -0.14 -0.04 0.88 0.69 1xtrA1 ASN 79 H -0.05 0.34 0.29 -0.55 8.53 8.56 1xtrA1 ASN 79 HA 0.01 0.12 0.56 -0.75 4.76 4.71 1xtrA1 ASN 79 HB2 -0.02 -0.03 0.10 -0.04 2.88 2.89 1xtrA1 ASN 79 HB3 0.01 0.02 0.06 -0.04 2.79 2.84 1xtrA1 ASN 79 HD21 0.03 0.00 -0.02 -0.04 7.03 7.01 1xtrA1 ASN 79 HD22 0.03 0.08 -0.03 -0.04 7.74 7.78 1xtrA1 GLY 80 H -0.16 0.31 0.17 -0.55 8.43 8.20 1xtrA1 GLY 80 HA2 0.04 0.37 0.77 -0.51 4.01 4.68 1xtrA1 GLY 80 HA3 -0.03 -0.08 0.21 -0.51 4.01 3.60 1xtrA1 TYR 81 H 0.19 0.56 0.24 -0.55 8.29 8.73 1xtrA1 TYR 81 HA 0.02 0.20 1.12 -0.75 4.56 5.15 1xtrA1 TYR 81 HB2 0.04 0.05 0.13 -0.04 3.06 3.23 1xtrA1 TYR 81 HB3 0.05 -0.08 -0.02 -0.04 2.98 2.89 1xtrA1 TYR 81 HD2 0.06 0.02 -0.13 -0.04 7.15 7.06 1xtrA1 TYR 81 HE2 0.14 0.09 -0.08 -0.04 6.85 6.96 1xtrA1 ILE 82 H 0.10 0.65 0.33 -0.55 8.25 8.77 1xtrA1 ILE 82 HA 0.04 0.25 0.93 -0.75 4.18 4.64 1xtrA1 ILE 82 HB -0.04 -0.08 0.16 -0.04 1.89 1.89 1xtrA1 ILE 82 HG12 -0.13 0.10 -0.25 -0.04 1.49 1.18 1xtrA1 ILE 82 HG13 -0.06 -0.00 -0.44 -0.04 1.21 0.68 1xtrA1 ILE 82 HG23 -0.16 -0.02 -0.19 -0.04 0.93 0.52 1xtrA1 ILE 82 HD13 -0.43 -0.02 -0.23 -0.04 0.88 0.15 1xtrA1 LEU 83 H 0.15 0.70 0.21 -0.55 8.37 8.89 1xtrA1 LEU 83 HA 0.16 0.19 0.85 -0.75 4.35 4.80 1xtrA1 LEU 83 HB2 0.29 0.12 0.13 -0.04 1.64 2.13 1xtrA1 LEU 83 HB3 0.32 -0.05 0.04 -0.04 1.64 1.91 1xtrA1 LEU 83 HG 0.16 -0.06 -0.09 -0.04 1.64 1.60 1xtrA1 LEU 83 HD13 0.16 0.02 -0.25 -0.04 0.93 0.82 1xtrA1 LEU 83 HD23 0.05 0.03 -0.09 -0.04 0.89 0.85 1xtrA1 VAL 84 H 0.12 0.61 0.25 -0.55 8.24 8.66 1xtrA1 VAL 84 HA 0.05 0.28 1.02 -0.75 4.13 4.73 1xtrA1 VAL 84 HB -0.01 -0.01 -0.13 -0.04 2.12 1.93 1xtrA1 VAL 84 HG13 0.07 0.03 -0.13 -0.04 0.97 0.90 1xtrA1 VAL 84 HG23 -0.05 -0.03 -0.26 -0.04 0.95 0.57 1xtrA1 TYR 85 H -0.19 0.71 0.45 -0.55 8.29 8.71 1xtrA1 TYR 85 HA 0.15 0.09 0.78 -0.75 4.56 4.84 1xtrA1 TYR 85 HB2 0.21 -0.12 -0.12 -0.04 3.06 2.98 1xtrA1 TYR 85 HB3 0.18 0.11 -0.16 -0.04 2.98 3.07 1xtrA1 TYR 85 HD2 0.17 0.08 -0.35 -0.04 7.15 7.01 1xtrA1 TYR 85 HE2 0.16 0.02 -0.20 -0.04 6.85 6.79 1xtrA1 SER 86 H 0.31 0.13 0.17 -0.55 8.46 8.52 1xtrA1 SER 86 HA 0.03 0.28 0.97 -0.75 4.49 5.02 1xtrA1 SER 86 HB2 0.10 0.08 0.06 -0.04 3.95 4.15 1xtrA1 SER 86 HB3 0.16 -0.05 0.14 -0.04 3.93 4.14 1xtrA1 VAL 87 H 0.03 0.72 0.19 -0.55 8.24 8.64 1xtrA1 VAL 87 HA 0.22 0.05 0.42 -0.75 4.13 4.07 1xtrA1 VAL 87 HB 0.07 0.10 0.16 -0.04 2.12 2.41 1xtrA1 VAL 87 HG13 0.06 0.02 -0.12 -0.04 0.97 0.88 1xtrA1 VAL 87 HG23 0.01 0.04 -0.22 -0.04 0.95 0.74 1xtrA1 THR 88 H 0.08 -0.00 -0.72 -0.55 8.28 7.08 1xtrA1 THR 88 HA 0.03 0.35 0.93 -0.75 4.39 4.96 1xtrA1 THR 88 HB 0.02 0.14 0.13 -0.04 4.32 4.58 1xtrA1 THR 88 HG23 0.01 -0.02 -0.19 -0.04 1.22 0.98 1xtrA1 SER 89 H 0.10 0.40 -0.26 -0.55 8.46 8.14 1xtrA1 SER 89 HA 0.07 0.17 0.75 -0.75 4.49 4.72 1xtrA1 SER 89 HB2 0.11 0.20 -0.12 -0.04 3.95 4.10 1xtrA1 SER 89 HB3 0.16 -0.04 0.16 -0.04 3.93 4.18 1xtrA1 ILE 90 H 0.04 0.29 0.11 -0.55 8.25 8.13 1xtrA1 ILE 90 HA 0.04 0.11 0.45 -0.75 4.18 4.02 1xtrA1 ILE 90 HB 0.02 0.02 0.12 -0.04 1.89 2.00 1xtrA1 ILE 90 HG12 -0.03 0.02 -0.01 -0.04 1.49 1.42 1xtrA1 ILE 90 HG13 -0.01 -0.03 -0.02 -0.04 1.21 1.11 1xtrA1 ILE 90 HG23 0.03 0.02 -0.09 -0.04 0.93 0.84 1xtrA1 ILE 90 HD13 -0.01 0.04 0.01 -0.04 0.88 0.88 1xtrA1 LYS 91 H 0.03 0.10 -0.15 -0.55 8.42 7.85 1xtrA1 LYS 91 HA -0.08 0.12 0.44 -0.75 4.32 4.04 1xtrA1 LYS 91 HB2 -0.01 0.06 0.11 -0.04 1.87 1.99 1xtrA1 LYS 91 HB3 0.02 -0.02 0.07 -0.04 1.79 1.82 1xtrA1 LYS 91 HG2 -0.12 0.06 0.00 -0.04 1.46 1.36 1xtrA1 LYS 91 HG3 -0.80 -0.03 -0.17 -0.04 1.46 0.41 1xtrA1 LYS 91 HD2 -0.20 -0.05 0.13 -0.04 1.69 1.52 1xtrA1 LYS 91 HD3 -0.08 0.05 0.05 -0.04 1.68 1.65 1xtrA1 LYS 91 HE2 -0.07 0.05 0.03 -0.04 2.99 2.96 1xtrA1 LYS 91 HE3 -0.31 -0.07 0.04 -0.04 2.99 2.61 1xtrA1 SER 92 H 0.09 0.14 -0.18 -0.55 8.46 7.96 1xtrA1 SER 92 HA -0.00 0.04 0.50 -0.75 4.49 4.27 1xtrA1 SER 92 HB2 0.31 -0.03 0.19 -0.04 3.95 4.38 1xtrA1 SER 92 HB3 0.35 0.06 0.16 -0.04 3.93 4.46 1xtrA1 PHE 93 H 0.17 0.34 -0.25 -0.55 8.34 8.05 1xtrA1 PHE 93 HA -0.25 0.02 0.32 -0.75 4.62 3.96 1xtrA1 PHE 93 HB2 -0.19 0.01 0.12 -0.04 3.15 3.04 1xtrA1 PHE 93 HB3 -0.15 0.14 0.12 -0.04 3.06 3.13 1xtrA1 PHE 93 HD2 -0.85 -0.00 -0.07 -0.04 7.28 6.31 1xtrA1 PHE 93 HE2 -0.49 0.02 -0.06 -0.04 7.38 6.81 1xtrA1 PHE 93 HZ -0.38 0.07 -0.22 -0.04 7.32 6.75 1xtrA1 GLU 94 H 0.01 0.51 -0.07 -0.55 8.60 8.50 1xtrA1 GLU 94 HA -0.14 0.06 0.42 -0.75 4.29 3.88 1xtrA1 GLU 94 HB2 -0.10 0.01 0.20 -0.04 2.09 2.16 1xtrA1 GLU 94 HB3 -0.08 -0.01 0.04 -0.04 1.99 1.90 1xtrA1 GLU 94 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.32 1xtrA1 GLU 94 HG3 0.03 0.29 0.14 -0.04 2.34 2.76 1xtrA1 VAL 95 H -0.15 0.65 -0.06 -0.55 8.24 8.13 1xtrA1 VAL 95 HA -0.11 0.00 0.37 -0.75 4.13 3.65 1xtrA1 VAL 95 HB -0.22 0.09 0.24 -0.04 2.12 2.19 1xtrA1 VAL 95 HG13 0.07 0.02 -0.20 -0.04 0.97 0.82 1xtrA1 VAL 95 HG23 -0.37 -0.02 0.07 -0.04 0.95 0.59 1xtrA1 ILE 96 H 0.00 0.66 -0.09 -0.55 8.25 8.27 1xtrA1 ILE 96 HA 0.12 -0.06 0.30 -0.75 4.18 3.79 1xtrA1 ILE 96 HB 0.18 0.02 0.05 -0.04 1.89 2.09 1xtrA1 ILE 96 HG12 0.36 0.06 -0.22 -0.04 1.49 1.65 1xtrA1 ILE 96 HG13 0.37 0.01 -0.07 -0.04 1.21 1.48 1xtrA1 ILE 96 HG23 -0.04 0.11 -0.11 -0.04 0.93 0.85 1xtrA1 ILE 96 HD13 0.21 -0.02 -0.08 -0.04 0.88 0.95 1xtrA1 LYS 97 H -0.06 0.40 -0.41 -0.55 8.42 7.80 1xtrA1 LYS 97 HA 0.35 0.06 0.43 -0.75 4.32 4.40 1xtrA1 LYS 97 HB2 -0.06 0.17 0.14 -0.04 1.87 2.09 1xtrA1 LYS 97 HB3 0.05 -0.02 0.04 -0.04 1.79 1.82 1xtrA1 LYS 97 HG2 -0.09 -0.03 0.01 -0.04 1.46 1.31 1xtrA1 LYS 97 HG3 -0.36 0.13 0.07 -0.04 1.46 1.26 1xtrA1 LYS 97 HD2 -0.23 -0.01 0.04 -0.04 1.69 1.45 1xtrA1 LYS 97 HD3 -0.12 -0.01 0.00 -0.04 1.68 1.51 1xtrA1 LYS 97 HE2 -0.45 -0.00 -0.04 -0.04 2.99 2.46 1xtrA1 LYS 97 HE3 -1.15 -0.02 -0.10 -0.04 2.99 1.67 1xtrA1 VAL 98 H -0.02 0.35 -0.14 -0.55 8.24 7.88 1xtrA1 VAL 98 HA -0.04 0.07 0.53 -0.75 4.13 3.93 1xtrA1 VAL 98 HB -0.03 0.08 0.18 -0.04 2.12 2.30 1xtrA1 VAL 98 HG13 -0.04 0.01 0.00 -0.04 0.97 0.90 1xtrA1 VAL 98 HG23 -0.08 0.01 0.06 -0.04 0.95 0.90 1xtrA1 ILE 99 H 0.03 0.51 0.02 -0.55 8.25 8.26 1xtrA1 ILE 99 HA 0.09 0.03 0.37 -0.75 4.18 3.92 1xtrA1 ILE 99 HB 0.10 0.04 0.05 -0.04 1.89 2.04 1xtrA1 ILE 99 HG12 0.14 0.05 -0.06 -0.04 1.49 1.57 1xtrA1 ILE 99 HG13 0.08 0.11 -0.09 -0.04 1.21 1.27 1xtrA1 ILE 99 HG23 0.23 -0.01 -0.14 -0.04 0.93 0.97 1xtrA1 ILE 99 HD13 0.15 -0.03 -0.21 -0.04 0.88 0.74 1xtrA1 HIS 100 H -0.01 0.58 -0.31 -0.55 8.41 8.13 1xtrA1 HIS 100 HA -0.39 -0.01 0.33 -0.75 4.63 3.81 1xtrA1 HIS 100 HB2 -0.83 -0.04 0.06 -0.04 3.26 2.42 1xtrA1 HIS 100 HB3 -0.63 0.09 0.10 -0.04 3.20 2.72 1xtrA1 HIS 100 HD2 -0.88 -0.04 -0.05 -0.04 6.97 5.95 1xtrA1 HIS 100 HE1 -0.71 0.03 -0.06 -0.04 7.75 6.96 1xtrA1 GLY 101 H -0.14 0.35 -0.31 -0.55 8.43 7.79 1xtrA1 GLY 101 HA2 -0.27 0.02 0.41 -0.51 4.01 3.66 1xtrA1 GLY 101 HA3 -0.14 0.01 0.37 -0.51 4.01 3.73 1xtrA1 LYS 102 H -0.16 0.60 0.01 -0.55 8.42 8.31 1xtrA1 LYS 102 HA -0.19 -0.03 0.41 -0.75 4.32 3.76 1xtrA1 LYS 102 HB2 -0.10 0.06 0.19 -0.04 1.87 1.98 1xtrA1 LYS 102 HB3 -0.10 -0.08 0.07 -0.04 1.79 1.64 1xtrA1 LYS 102 HG2 -0.04 -0.06 0.07 -0.04 1.46 1.39 1xtrA1 LYS 102 HG3 -0.05 0.17 0.10 -0.04 1.46 1.64 1xtrA1 LYS 102 HD2 0.10 -0.01 -0.00 -0.04 1.69 1.73 1xtrA1 LYS 102 HD3 0.09 -0.10 0.07 -0.04 1.68 1.71 1xtrA1 LYS 102 HE2 0.02 -0.08 0.05 -0.04 2.99 2.95 1xtrA1 LYS 102 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 1xtrA1 LEU 103 H -0.52 0.70 -0.03 -0.55 8.37 7.96 1xtrA1 LEU 103 HA -1.42 -0.06 0.32 -0.75 4.35 2.44 1xtrA1 LEU 103 HB2 -0.55 -0.10 0.06 -0.04 1.64 1.01 1xtrA1 LEU 103 HB3 -0.58 0.11 0.15 -0.04 1.64 1.28 1xtrA1 LEU 103 HG -0.64 0.09 -0.28 -0.04 1.64 0.76 1xtrA1 LEU 103 HD13 -0.69 -0.02 -0.02 -0.04 0.93 0.16 1xtrA1 LEU 103 HD23 -0.56 -0.03 -0.08 -0.04 0.89 0.18 1xtrA1 LEU 104 H -0.61 0.55 -0.20 -0.55 8.37 7.57 1xtrA1 LEU 104 HA -0.37 0.04 0.39 -0.75 4.35 3.65 1xtrA1 LEU 104 HB2 -0.46 0.12 0.18 -0.04 1.64 1.44 1xtrA1 LEU 104 HB3 -0.28 -0.05 -0.01 -0.04 1.64 1.26 1xtrA1 LEU 104 HG -1.02 0.04 0.06 -0.04 1.64 0.68 1xtrA1 LEU 104 HD13 -0.23 -0.02 0.01 -0.04 0.93 0.64 1xtrA1 LEU 104 HD23 -0.29 -0.00 0.03 -0.04 0.89 0.59 1xtrA1 ASP 105 H -0.29 0.43 -0.08 -0.55 8.40 7.91 1xtrA1 ASP 105 HA -0.14 -0.02 0.43 -0.75 4.63 4.14 1xtrA1 ASP 105 HB2 -0.18 0.09 0.27 -0.04 2.71 2.86 1xtrA1 ASP 105 HB3 -0.11 -0.09 0.04 -0.04 2.70 2.50 1xtrA1 MET 106 H -0.25 0.52 0.05 -0.55 8.47 8.24 1xtrA1 MET 106 HA -0.08 -0.10 0.35 -0.75 4.52 3.94 1xtrA1 MET 106 HB2 -0.32 0.01 0.07 -0.04 2.15 1.87 1xtrA1 MET 106 HB3 -0.25 0.06 0.15 -0.04 2.03 1.95 1xtrA1 MET 106 HG2 0.15 -0.00 -0.08 -0.04 2.63 2.65 1xtrA1 MET 106 HG3 0.02 -0.01 -0.04 -0.04 2.56 2.49 1xtrA1 MET 106 HE3 0.08 -0.02 0.00 -0.04 2.10 2.13 1xtrA1 VAL 107 H -0.21 0.49 -0.01 -0.55 8.24 7.96 1xtrA1 VAL 107 HA -0.03 -0.02 0.33 -0.75 4.13 3.65 1xtrA1 VAL 107 HB -0.04 -0.10 0.11 -0.04 2.12 2.05 1xtrA1 VAL 107 HG13 -0.14 0.04 0.10 -0.04 0.97 0.93 1xtrA1 VAL 107 HG23 -0.19 0.08 -0.03 -0.04 0.95 0.78 1xtrA1 GLY 108 H -0.10 0.54 -0.70 -0.55 8.43 7.63 1xtrA1 GLY 108 HA2 -0.06 -0.01 0.38 -0.51 4.01 3.81 1xtrA1 GLY 108 HA3 -0.04 -0.10 0.49 -0.51 4.01 3.85 1xtrA1 LYS 109 H -0.03 0.07 0.16 -0.55 8.42 8.07 1xtrA1 LYS 109 HA -0.04 0.25 1.05 -0.75 4.32 4.82 1xtrA1 LYS 109 HB2 -0.02 -0.00 0.06 -0.04 1.87 1.87 1xtrA1 LYS 109 HB3 -0.03 -0.02 0.03 -0.04 1.79 1.73 1xtrA1 LYS 109 HG2 -0.02 -0.03 0.17 -0.04 1.46 1.53 1xtrA1 LYS 109 HG3 -0.01 0.01 0.27 -0.04 1.46 1.69 1xtrA1 LYS 109 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1xtrA1 LYS 109 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.65 1xtrA1 LYS 109 HE2 -0.01 -0.03 0.04 -0.04 2.99 2.95 1xtrA1 LYS 109 HE3 -0.01 -0.01 0.06 -0.04 2.99 2.99 1xtrA1 VAL 110 H -0.03 0.43 0.07 -0.55 8.24 8.15 1xtrA1 VAL 110 HA 0.00 0.07 0.77 -0.75 4.13 4.22 1xtrA1 VAL 110 HB 0.01 0.10 -0.03 -0.04 2.12 2.16 1xtrA1 VAL 110 HG13 0.03 -0.02 -0.18 -0.04 0.97 0.75 1xtrA1 VAL 110 HG23 0.01 -0.02 -0.17 -0.04 0.95 0.73 1xtrA1 GLN 111 H 0.01 0.13 0.08 -0.55 8.47 8.15 1xtrA1 GLN 111 HA 0.02 0.11 0.55 -0.75 4.36 4.28 1xtrA1 GLN 111 HB2 0.02 -0.02 0.23 -0.04 2.15 2.34 1xtrA1 GLN 111 HB3 0.03 0.05 0.16 -0.04 2.02 2.21 1xtrA1 GLN 111 HG2 0.01 -0.06 0.02 -0.04 2.40 2.32 1xtrA1 GLN 111 HG3 0.02 0.02 0.07 -0.04 2.39 2.46 1xtrA1 GLN 111 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 1xtrA1 GLN 111 HE22 0.02 -0.01 0.03 -0.04 7.69 7.70 1xtrA1 ILE 112 H 0.02 0.45 0.21 -0.55 8.25 8.38 1xtrA1 ILE 112 HA 0.08 0.22 0.91 -0.75 4.18 4.63 1xtrA1 ILE 112 HB 0.24 0.01 -0.11 -0.04 1.89 1.99 1xtrA1 ILE 112 HG12 0.03 -0.01 -0.02 -0.04 1.49 1.45 1xtrA1 ILE 112 HG13 0.02 0.20 0.04 -0.04 1.21 1.42 1xtrA1 ILE 112 HG23 0.14 -0.01 -0.09 -0.04 0.93 0.93 1xtrA1 ILE 112 HD13 -0.08 -0.03 0.06 -0.04 0.88 0.79 1xtrA1 PRO 113 HA 0.07 0.04 0.49 -0.51 4.44 4.53 1xtrA1 PRO 113 HB2 0.05 -0.11 0.12 -0.04 2.28 2.30 1xtrA1 PRO 113 HB3 0.04 -0.01 -0.12 -0.04 2.02 1.89 1xtrA1 PRO 113 HG2 0.03 -0.11 0.15 -0.04 2.03 2.06 1xtrA1 PRO 113 HG3 0.04 0.12 0.08 -0.04 2.03 2.23 1xtrA1 PRO 113 HD2 0.07 0.53 0.43 -0.04 3.68 4.66 1xtrA1 PRO 113 HD3 0.06 0.26 0.33 -0.04 3.65 4.26 1xtrA1 ILE 114 H 0.10 0.25 0.25 -0.55 8.25 8.30 1xtrA1 ILE 114 HA 0.16 0.13 0.96 -0.75 4.18 4.67 1xtrA1 ILE 114 HB 0.11 0.09 0.11 -0.04 1.89 2.16 1xtrA1 ILE 114 HG12 0.06 -0.09 0.01 -0.04 1.49 1.42 1xtrA1 ILE 114 HG13 0.03 0.20 -0.39 -0.04 1.21 1.01 1xtrA1 ILE 114 HG23 0.21 -0.04 -0.21 -0.04 0.93 0.85 1xtrA1 ILE 114 HD13 -0.21 -0.01 -0.06 -0.04 0.88 0.56 1xtrA1 MET 115 H 0.13 0.49 0.28 -0.55 8.47 8.82 1xtrA1 MET 115 HA 0.14 0.17 1.05 -0.75 4.52 5.13 1xtrA1 MET 115 HB2 0.03 -0.02 -0.04 -0.04 2.15 2.08 1xtrA1 MET 115 HB3 0.03 0.00 -0.14 -0.04 2.03 1.89 1xtrA1 MET 115 HG2 -0.02 0.07 0.04 -0.04 2.63 2.67 1xtrA1 MET 115 HG3 -0.01 -0.06 -0.51 -0.04 2.56 1.94 1xtrA1 MET 115 HE3 -0.10 0.00 -0.30 -0.04 2.10 1.66 1xtrA1 LEU 116 H 0.17 0.90 0.31 -0.55 8.37 9.21 1xtrA1 LEU 116 HA 0.25 0.24 0.98 -0.75 4.35 5.06 1xtrA1 LEU 116 HB2 0.27 0.02 -0.02 -0.04 1.64 1.87 1xtrA1 LEU 116 HB3 0.24 0.05 0.16 -0.04 1.64 2.05 1xtrA1 LEU 116 HG 0.56 -0.11 -0.32 -0.04 1.64 1.73 1xtrA1 LEU 116 HD13 0.43 0.08 -0.00 -0.04 0.93 1.39 1xtrA1 LEU 116 HD23 -0.33 -0.01 -0.07 -0.04 0.89 0.44 1xtrA1 VAL 117 H 0.09 0.59 0.21 -0.55 8.24 8.57 1xtrA1 VAL 117 HA -0.24 0.39 1.08 -0.75 4.13 4.60 1xtrA1 VAL 117 HB -0.10 -0.07 -0.09 -0.04 2.12 1.82 1xtrA1 VAL 117 HG13 -0.20 -0.03 -0.39 -0.04 0.97 0.31 1xtrA1 VAL 117 HG23 -0.16 0.02 -0.31 -0.04 0.95 0.46 1xtrA1 GLY 118 H -0.43 0.59 0.35 -0.55 8.43 8.40 1xtrA1 GLY 118 HA2 -1.52 0.15 0.91 -0.51 4.01 3.04 1xtrA1 GLY 118 HA3 -0.54 -0.01 0.35 -0.51 4.01 3.30 1xtrA1 ASN 119 H -0.31 0.99 0.36 -0.55 8.53 9.02 1xtrA1 ASN 119 HA -0.13 0.14 0.83 -0.75 4.76 4.85 1xtrA1 ASN 119 HB2 -0.08 -0.01 -0.07 -0.04 2.88 2.67 1xtrA1 ASN 119 HB3 -0.04 0.14 0.04 -0.04 2.79 2.89 1xtrA1 ASN 119 HD21 0.05 -0.22 0.08 -0.04 7.03 6.90 1xtrA1 ASN 119 HD22 0.03 0.75 0.20 -0.04 7.74 8.68 1xtrA1 LYS 120 H -0.06 0.22 0.45 -0.55 8.42 8.48 1xtrA1 LYS 120 HA -0.06 -0.13 0.47 -0.75 4.32 3.84 1xtrA1 LYS 120 HB2 -0.01 0.15 0.32 -0.04 1.87 2.28 1xtrA1 LYS 120 HB3 -0.03 -0.02 0.23 -0.04 1.79 1.92 1xtrA1 LYS 120 HG2 0.01 -0.07 0.04 -0.04 1.46 1.40 1xtrA1 LYS 120 HG3 0.01 0.03 -0.31 -0.04 1.46 1.15 1xtrA1 LYS 120 HD2 0.03 -0.09 -0.02 -0.04 1.69 1.58 1xtrA1 LYS 120 HD3 0.02 0.01 0.01 -0.04 1.68 1.67 1xtrA1 LYS 120 HE2 0.06 -0.07 -0.07 -0.04 2.99 2.87 1xtrA1 LYS 120 HE3 0.05 0.17 -0.06 -0.04 2.99 3.10 1xtrA1 LYS 121 H -0.08 0.33 -0.02 -0.55 8.42 8.09 1xtrA1 LYS 121 HA -0.07 0.16 0.28 -0.75 4.32 3.93 1xtrA1 LYS 121 HB2 -0.03 0.07 -0.03 -0.04 1.87 1.84 1xtrA1 LYS 121 HB3 -0.04 0.03 -0.00 -0.04 1.79 1.73 1xtrA1 LYS 121 HG2 -0.08 -0.15 -0.34 -0.04 1.46 0.85 1xtrA1 LYS 121 HG3 -0.08 0.06 -0.23 -0.04 1.46 1.16 1xtrA1 LYS 121 HD2 -0.06 -0.01 -0.40 -0.04 1.69 1.18 1xtrA1 LYS 121 HD3 -0.05 -0.07 -0.16 -0.04 1.68 1.36 1xtrA1 LYS 121 HE2 -0.01 0.02 -0.11 -0.04 2.99 2.84 1xtrA1 LYS 121 HE3 0.00 0.02 -0.09 -0.04 2.99 2.88 1xtrA1 ASP 122 H -0.15 -0.10 -0.34 -0.55 8.40 7.27 1xtrA1 ASP 122 HA -0.36 0.13 0.34 -0.75 4.63 3.98 1xtrA1 ASP 122 HB2 -0.15 0.09 -0.02 -0.04 2.71 2.59 1xtrA1 ASP 122 HB3 -0.15 -0.04 0.02 -0.04 2.70 2.49 1xtrA1 LEU 123 H -0.14 0.13 -0.30 -0.55 8.37 7.51 1xtrA1 LEU 123 HA -0.08 0.06 0.42 -0.75 4.35 3.99 1xtrA1 LEU 123 HB2 -0.05 0.13 0.13 -0.04 1.64 1.81 1xtrA1 LEU 123 HB3 -0.02 -0.02 0.10 -0.04 1.64 1.66 1xtrA1 LEU 123 HG -0.05 -0.12 0.02 -0.04 1.64 1.45 1xtrA1 LEU 123 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 1xtrA1 LEU 123 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.80 1xtrA1 HIS 124 H -0.24 0.66 0.26 -0.55 8.41 8.54 1xtrA1 HIS 124 HA -0.00 0.08 0.32 -0.75 4.63 4.28 1xtrA1 HIS 124 HB2 -0.01 -0.05 0.15 -0.04 3.26 3.31 1xtrA1 HIS 124 HB3 -0.00 0.01 0.04 -0.04 3.20 3.20 1xtrA1 HIS 124 HD2 -0.01 -0.04 0.13 -0.04 6.97 7.00 1xtrA1 HIS 124 HE1 -0.01 -0.07 -0.01 -0.04 7.75 7.61 1xtrA1 MET 125 H 0.08 0.07 -0.12 -0.55 8.47 7.95 1xtrA1 MET 125 HA 0.05 0.12 0.41 -0.75 4.52 4.34 1xtrA1 MET 125 HB2 0.03 -0.04 0.03 -0.04 2.15 2.12 1xtrA1 MET 125 HB3 0.02 0.04 0.10 -0.04 2.03 2.16 1xtrA1 MET 125 HG2 0.05 -0.06 0.05 -0.04 2.63 2.63 1xtrA1 MET 125 HG3 0.03 0.01 0.03 -0.04 2.56 2.59 1xtrA1 MET 125 HE3 0.03 -0.01 -0.09 -0.04 2.10 1.99 1xtrA1 GLU 126 H 0.02 0.37 -0.61 -0.55 8.60 7.83 1xtrA1 GLU 126 HA 0.02 0.25 0.96 -0.75 4.29 4.76 1xtrA1 GLU 126 HB2 0.01 0.01 0.02 -0.04 2.09 2.09 1xtrA1 GLU 126 HB3 0.01 -0.02 0.15 -0.04 1.99 2.09 1xtrA1 GLU 126 HG2 0.01 0.08 -0.08 -0.04 2.34 2.31 1xtrA1 GLU 126 HG3 0.01 -0.13 -0.40 -0.04 2.34 1.79 1xtrA1 ARG 127 H 0.03 0.29 -0.03 -0.55 8.46 8.20 1xtrA1 ARG 127 HA 0.02 0.05 0.39 -0.75 4.34 4.05 1xtrA1 ARG 127 HB2 0.03 -0.02 0.05 -0.04 1.90 1.91 1xtrA1 ARG 127 HB3 0.05 0.07 0.13 -0.04 1.80 2.01 1xtrA1 ARG 127 HG2 0.02 -0.05 -0.44 -0.04 1.67 1.15 1xtrA1 ARG 127 HG3 0.03 0.01 0.07 -0.04 1.67 1.75 1xtrA1 ARG 127 HD2 0.06 0.00 -0.05 -0.04 3.22 3.19 1xtrA1 ARG 127 HD3 0.05 -0.10 -0.06 -0.04 3.22 3.07 1xtrA1 VAL 128 H 0.01 0.58 0.51 -0.55 8.24 8.79 1xtrA1 VAL 128 HA -0.01 0.22 0.88 -0.75 4.13 4.47 1xtrA1 VAL 128 HB -0.01 -0.03 0.07 -0.04 2.12 2.10 1xtrA1 VAL 128 HG13 0.01 0.07 -0.16 -0.04 0.97 0.84 1xtrA1 VAL 128 HG23 -0.01 -0.06 -0.25 -0.04 0.95 0.59 1xtrA1 ILE 129 H -0.02 0.31 0.29 -0.55 8.25 8.28 1xtrA1 ILE 129 HA -0.20 0.16 0.88 -0.75 4.18 4.26 1xtrA1 ILE 129 HB -0.07 -0.03 0.08 -0.04 1.89 1.83 1xtrA1 ILE 129 HG12 -0.04 -0.03 -0.06 -0.04 1.49 1.32 1xtrA1 ILE 129 HG13 -0.16 0.04 -0.05 -0.04 1.21 1.00 1xtrA1 ILE 129 HG23 -0.95 0.02 0.02 -0.04 0.93 -0.03 1xtrA1 ILE 129 HD13 -0.23 0.01 -0.22 -0.04 0.88 0.39 1xtrA1 SER 130 H -0.13 0.12 0.12 -0.55 8.46 8.02 1xtrA1 SER 130 HA 0.02 0.21 0.56 -0.75 4.49 4.53 1xtrA1 SER 130 HB2 0.02 -0.08 0.09 -0.04 3.95 3.94 1xtrA1 SER 130 HB3 -0.02 0.16 0.04 -0.04 3.93 4.07 1xtrA1 TYR 131 H 0.18 0.21 0.15 -0.55 8.29 8.28 1xtrA1 TYR 131 HA 0.18 0.11 0.42 -0.75 4.56 4.51 1xtrA1 TYR 131 HB2 0.08 0.06 0.12 -0.04 3.06 3.28 1xtrA1 TYR 131 HB3 0.05 -0.04 0.16 -0.04 2.98 3.11 1xtrA1 TYR 131 HD2 0.08 -0.02 -0.14 -0.04 7.15 7.03 1xtrA1 TYR 131 HE2 0.06 0.01 -0.07 -0.04 6.85 6.81 1xtrA1 GLU 132 H 0.18 0.12 -0.03 -0.55 8.60 8.32 1xtrA1 GLU 132 HA 0.03 0.10 0.29 -0.75 4.29 3.96 1xtrA1 GLU 132 HB2 0.01 -0.03 -0.01 -0.04 2.09 2.03 1xtrA1 GLU 132 HB3 -0.00 0.09 0.01 -0.04 1.99 2.05 1xtrA1 GLU 132 HG2 0.05 0.08 0.02 -0.04 2.34 2.45 1xtrA1 GLU 132 HG3 0.15 0.04 0.03 -0.04 2.34 2.53 1xtrA1 GLU 133 H -0.13 0.08 -0.73 -0.55 8.60 7.27 1xtrA1 GLU 133 HA -0.15 0.16 0.52 -0.75 4.29 4.07 1xtrA1 GLU 133 HB2 -0.17 -0.04 0.05 -0.04 2.09 1.89 1xtrA1 GLU 133 HB3 -0.33 0.04 0.11 -0.04 1.99 1.77 1xtrA1 GLU 133 HG2 -0.41 0.02 -0.20 -0.04 2.34 1.70 1xtrA1 GLU 133 HG3 -0.11 0.05 -0.01 -0.04 2.34 2.22 1xtrA1 GLY 134 H -0.32 0.35 0.02 -0.55 8.43 7.93 1xtrA1 GLY 134 HA2 -0.03 0.05 0.35 -0.51 4.01 3.87 1xtrA1 GLY 134 HA3 -0.17 0.05 0.25 -0.51 4.01 3.64 1xtrA1 LYS 135 H -0.84 0.50 -0.31 -0.55 8.42 7.21 1xtrA1 LYS 135 HA -1.41 0.03 0.28 -0.75 4.32 2.46 1xtrA1 LYS 135 HB2 -0.69 0.13 -0.05 -0.04 1.87 1.23 1xtrA1 LYS 135 HB3 -0.29 0.10 -0.03 -0.04 1.79 1.52 1xtrA1 LYS 135 HG2 -0.10 -0.03 -0.07 -0.04 1.46 1.22 1xtrA1 LYS 135 HG3 0.12 -0.03 -0.09 -0.04 1.46 1.42 1xtrA1 LYS 135 HD2 -0.12 0.03 -0.26 -0.04 1.69 1.30 1xtrA1 LYS 135 HD3 -0.16 -0.01 -0.03 -0.04 1.68 1.44 1xtrA1 LYS 135 HE2 0.08 -0.01 -0.06 -0.04 2.99 2.96 1xtrA1 LYS 135 HE3 0.04 0.06 -0.06 -0.04 2.99 2.99 1xtrA1 ALA 136 H -0.31 0.36 -0.30 -0.55 8.40 7.60 1xtrA1 ALA 136 HA -0.19 0.01 0.34 -0.75 4.34 3.75 1xtrA1 ALA 136 HB3 -0.15 0.05 0.13 -0.04 1.41 1.40 1xtrA1 LEU 137 H -0.37 0.34 -0.37 -0.55 8.37 7.42 1xtrA1 LEU 137 HA -0.51 0.05 0.47 -0.75 4.35 3.60 1xtrA1 LEU 137 HB2 -0.35 -0.03 0.08 -0.04 1.64 1.30 1xtrA1 LEU 137 HB3 -0.69 0.10 0.11 -0.04 1.64 1.12 1xtrA1 LEU 137 HG -2.12 0.03 -0.14 -0.04 1.64 -0.64 1xtrA1 LEU 137 HD13 -0.38 -0.00 0.01 -0.04 0.93 0.52 1xtrA1 LEU 137 HD23 -0.85 -0.02 -0.07 -0.04 0.89 -0.09 1xtrA1 ALA 138 H -0.56 0.57 -0.03 -0.55 8.40 7.83 1xtrA1 ALA 138 HA -0.40 -0.02 0.27 -0.75 4.34 3.44 1xtrA1 ALA 138 HB3 -0.11 0.05 -0.10 -0.04 1.41 1.20 1xtrA1 GLU 139 H -0.26 0.32 -0.47 -0.55 8.60 7.64 1xtrA1 GLU 139 HA -0.04 0.10 0.53 -0.75 4.29 4.13 1xtrA1 GLU 139 HB2 -0.11 0.10 0.08 -0.04 2.09 2.12 1xtrA1 GLU 139 HB3 -0.05 -0.04 0.05 -0.04 1.99 1.90 1xtrA1 GLU 139 HG2 -0.07 -0.02 -0.05 -0.04 2.34 2.15 1xtrA1 GLU 139 HG3 -0.18 0.52 0.00 -0.04 2.34 2.64 1xtrA1 SER 140 H -0.24 0.45 -0.05 -0.55 8.46 8.07 1xtrA1 SER 140 HA -0.02 0.01 0.42 -0.75 4.49 4.14 1xtrA1 SER 140 HB2 -0.00 -0.07 0.11 -0.04 3.95 3.94 1xtrA1 SER 140 HB3 -0.14 0.02 0.20 -0.04 3.93 3.97 1xtrA1 TRP 141 H -0.11 0.35 -0.38 -0.55 7.97 7.28 1xtrA1 TRP 141 HA -0.05 0.11 0.61 -0.75 4.62 4.53 1xtrA1 TRP 141 HB2 -0.12 -0.01 -0.03 -0.04 3.23 3.03 1xtrA1 TRP 141 HB3 -0.08 0.01 0.05 -0.04 3.23 3.17 1xtrA1 TRP 141 HD1 -0.19 0.04 -0.32 -0.04 7.22 6.72 1xtrA1 TRP 141 HE1 -0.28 -0.05 -0.06 -0.04 10.20 9.77 1xtrA1 TRP 141 HE3 -0.15 0.03 -0.15 -0.04 7.59 7.28 1xtrA1 TRP 141 HZ2 -0.29 -0.07 -0.07 -0.04 7.44 6.97 1xtrA1 TRP 141 HZ3 -0.02 -0.03 -0.12 -0.04 7.13 6.91 1xtrA1 TRP 141 HH2 -0.13 -0.06 -0.25 -0.04 7.19 6.71 1xtrA1 ASN 142 H 0.08 0.25 -0.69 -0.55 8.53 7.62 1xtrA1 ASN 142 HA 0.05 -0.01 0.37 -0.75 4.76 4.41 1xtrA1 ASN 142 HB2 0.08 -0.01 -0.29 -0.04 2.88 2.62 1xtrA1 ASN 142 HB3 0.08 0.11 0.23 -0.04 2.79 3.18 1xtrA1 ASN 142 HD21 0.03 -0.09 0.03 -0.04 7.03 6.96 1xtrA1 ASN 142 HD22 0.04 0.03 0.01 -0.04 7.74 7.78 1xtrA1 ALA 143 H 0.11 0.79 0.06 -0.55 8.40 8.81 1xtrA1 ALA 143 HA 0.12 0.19 0.94 -0.75 4.34 4.84 1xtrA1 ALA 143 HB3 0.25 0.01 0.02 -0.04 1.41 1.66 1xtrA1 ALA 144 H 0.10 0.29 0.32 -0.55 8.40 8.57 1xtrA1 ALA 144 HA 0.08 0.11 0.60 -0.75 4.34 4.38 1xtrA1 ALA 144 HB3 0.04 -0.00 0.06 -0.04 1.41 1.47 1xtrA1 PHE 145 H 0.13 0.23 0.22 -0.55 8.34 8.37 1xtrA1 PHE 145 HA -0.03 0.42 1.03 -0.75 4.62 5.28 1xtrA1 PHE 145 HB2 -0.09 0.08 -0.12 -0.04 3.15 2.97 1xtrA1 PHE 145 HB3 -0.07 -0.03 0.03 -0.04 3.06 2.95 1xtrA1 PHE 145 HD2 -0.18 0.08 -0.11 -0.04 7.28 7.03 1xtrA1 PHE 145 HE2 -0.75 -0.06 -0.17 -0.04 7.38 6.36 1xtrA1 PHE 145 HZ -0.18 -0.06 -0.07 -0.04 7.32 6.97 1xtrA1 LEU 146 H -0.92 0.51 0.30 -0.55 8.37 7.71 1xtrA1 LEU 146 HA -0.35 0.05 0.60 -0.75 4.35 3.89 1xtrA1 LEU 146 HB2 -0.20 -0.01 -0.33 -0.04 1.64 1.06 1xtrA1 LEU 146 HB3 -0.23 -0.01 -0.13 -0.04 1.64 1.23 1xtrA1 LEU 146 HG -0.11 -0.03 0.05 -0.04 1.64 1.51 1xtrA1 LEU 146 HD13 -0.05 0.00 0.13 -0.04 0.93 0.97 1xtrA1 LEU 146 HD23 -0.10 -0.01 -0.17 -0.04 0.89 0.57 1xtrA1 GLU 147 H -0.22 0.16 0.19 -0.55 8.60 8.19 1xtrA1 GLU 147 HA -0.33 0.14 1.04 -0.75 4.29 4.39 1xtrA1 GLU 147 HB2 0.00 -0.02 0.11 -0.04 2.09 2.15 1xtrA1 GLU 147 HB3 -0.05 -0.03 0.13 -0.04 1.99 1.99 1xtrA1 GLU 147 HG2 -0.13 0.02 0.09 -0.04 2.34 2.28 1xtrA1 GLU 147 HG3 -0.15 -0.02 -0.08 -0.04 2.34 2.04 1xtrA1 SER 148 H -0.14 0.58 0.37 -0.55 8.46 8.72 1xtrA1 SER 148 HA -0.08 0.12 0.51 -0.75 4.49 4.28 1xtrA1 SER 148 HB2 -0.07 -0.06 -0.15 -0.04 3.95 3.63 1xtrA1 SER 148 HB3 -0.13 0.26 -0.43 -0.04 3.93 3.59 1xtrA1 SER 149 H -0.06 0.36 0.13 -0.55 8.46 8.34 1xtrA1 SER 149 HA -0.07 0.02 1.01 -0.75 4.49 4.70 1xtrA1 SER 149 HB2 -0.10 -0.04 -0.02 -0.04 3.95 3.74 1xtrA1 SER 149 HB3 -0.09 0.11 0.13 -0.04 3.93 4.05 1xtrA1 ALA 150 H -0.01 0.20 0.10 -0.55 8.40 8.14 1xtrA1 ALA 150 HA 0.08 0.16 0.28 -0.75 4.34 4.10 1xtrA1 ALA 150 HB3 0.24 0.04 -0.07 -0.04 1.41 1.57 1xtrA1 LYS 151 H -0.18 -0.17 -0.97 -0.55 8.42 6.54 1xtrA1 LYS 151 HA -0.28 0.26 0.72 -0.75 4.32 4.27 1xtrA1 LYS 151 HB2 -0.34 -0.07 -0.08 -0.04 1.87 1.34 1xtrA1 LYS 151 HB3 -0.40 0.09 0.07 -0.04 1.79 1.51 1xtrA1 LYS 151 HG2 -2.81 0.11 -0.15 -0.04 1.46 -1.43 1xtrA1 LYS 151 HG3 -1.12 -0.18 -0.24 -0.04 1.46 -0.11 1xtrA1 LYS 151 HD2 -0.65 0.03 -0.08 -0.04 1.69 0.95 1xtrA1 LYS 151 HD3 -0.39 -0.07 -0.06 -0.04 1.68 1.12 1xtrA1 LYS 151 HE2 -0.28 0.01 -0.03 -0.04 2.99 2.65 1xtrA1 LYS 151 HE3 -0.41 0.05 -0.04 -0.04 2.99 2.54 1xtrA1 GLU 152 H -0.07 0.57 -0.16 -0.55 8.60 8.39 1xtrA1 GLU 152 HA -0.04 0.28 0.93 -0.75 4.29 4.70 1xtrA1 GLU 152 HB2 -0.05 -0.10 0.25 -0.04 2.09 2.15 1xtrA1 GLU 152 HB3 -0.03 0.01 0.15 -0.04 1.99 2.08 1xtrA1 GLU 152 HG2 -0.06 0.17 -0.08 -0.04 2.34 2.33 1xtrA1 GLU 152 HG3 -0.10 -0.16 -0.24 -0.04 2.34 1.81 1xtrA1 ASN 153 H 0.00 0.33 -0.22 -0.55 8.53 8.10 1xtrA1 ASN 153 HA 0.06 0.05 0.22 -0.75 4.76 4.34 1xtrA1 ASN 153 HB2 0.03 0.16 0.04 -0.04 2.88 3.07 1xtrA1 ASN 153 HB3 0.02 -0.06 0.08 -0.04 2.79 2.79 1xtrA1 ASN 153 HD21 0.03 0.08 -0.02 -0.04 7.03 7.07 1xtrA1 ASN 153 HD22 0.03 0.16 0.01 -0.04 7.74 7.90 1xtrA1 GLN 154 H 0.02 0.13 -0.19 -0.55 8.47 7.88 1xtrA1 GLN 154 HA 0.04 0.09 0.36 -0.75 4.36 4.10 1xtrA1 GLN 154 HB2 0.01 0.04 0.10 -0.04 2.15 2.26 1xtrA1 GLN 154 HB3 0.00 -0.03 0.04 -0.04 2.02 1.99 1xtrA1 GLN 154 HG2 0.01 0.03 -0.01 -0.04 2.40 2.39 1xtrA1 GLN 154 HG3 0.00 -0.00 -0.17 -0.04 2.39 2.18 1xtrA1 GLN 154 HE21 0.03 0.04 0.02 -0.04 6.97 7.02 1xtrA1 GLN 154 HE22 0.02 0.00 0.03 -0.04 7.69 7.70 1xtrA1 THR 155 H 0.00 0.49 -0.12 -0.55 8.28 8.10 1xtrA1 THR 155 HA -0.02 0.11 0.54 -0.75 4.39 4.27 1xtrA1 THR 155 HB -0.05 0.08 0.15 -0.04 4.32 4.47 1xtrA1 THR 155 HG23 -0.03 -0.00 0.07 -0.04 1.22 1.21 1xtrA1 ALA 156 H 0.04 0.33 -0.13 -0.55 8.40 8.10 1xtrA1 ALA 156 HA 0.03 -0.02 0.39 -0.75 4.34 3.99 1xtrA1 ALA 156 HB3 0.16 0.06 -0.01 -0.04 1.41 1.58 1xtrA1 VAL 157 H 0.12 0.66 -0.13 -0.55 8.24 8.34 1xtrA1 VAL 157 HA 0.27 0.05 0.36 -0.75 4.13 4.05 1xtrA1 VAL 157 HB 0.10 0.10 0.07 -0.04 2.12 2.35 1xtrA1 VAL 157 HG13 0.20 -0.01 -0.09 -0.04 0.97 1.04 1xtrA1 VAL 157 HG23 0.22 0.06 -0.05 -0.04 0.95 1.14 1xtrA1 ASP 158 H 0.02 0.40 -0.22 -0.55 8.40 8.05 1xtrA1 ASP 158 HA -0.01 0.02 0.38 -0.75 4.63 4.27 1xtrA1 ASP 158 HB2 -0.04 0.08 0.19 -0.04 2.71 2.90 1xtrA1 ASP 158 HB3 -0.04 -0.03 0.02 -0.04 2.70 2.60 1xtrA1 VAL 159 H -0.11 0.37 -0.51 -0.55 8.24 7.45 1xtrA1 VAL 159 HA -0.21 0.03 0.29 -0.75 4.13 3.48 1xtrA1 VAL 159 HB -0.38 0.29 0.12 -0.04 2.12 2.10 1xtrA1 VAL 159 HG13 -0.72 -0.02 -0.32 -0.04 0.97 -0.13 1xtrA1 VAL 159 HG23 -0.19 0.04 -0.10 -0.04 0.95 0.66 1xtrA1 PHE 160 H -0.28 0.40 -0.12 -0.55 8.34 7.79 1xtrA1 PHE 160 HA -0.26 0.03 0.34 -0.75 4.62 3.98 1xtrA1 PHE 160 HB2 -1.16 0.10 0.02 -0.04 3.15 2.07 1xtrA1 PHE 160 HB3 -0.66 -0.01 -0.06 -0.04 3.06 2.29 1xtrA1 PHE 160 HD2 -0.51 0.13 -0.06 -0.04 7.28 6.81 1xtrA1 PHE 160 HE2 -0.09 0.03 -0.15 -0.04 7.38 7.13 1xtrA1 PHE 160 HZ -0.05 -0.05 -0.16 -0.04 7.32 7.01 1xtrA1 ARG 161 H -0.07 0.42 -0.37 -0.55 8.46 7.88 1xtrA1 ARG 161 HA -0.01 0.07 0.41 -0.75 4.34 4.05 1xtrA1 ARG 161 HB2 -0.01 0.06 0.13 -0.04 1.90 2.03 1xtrA1 ARG 161 HB3 0.01 -0.05 -0.05 -0.04 1.80 1.66 1xtrA1 ARG 161 HG2 0.07 -0.03 -0.07 -0.04 1.67 1.61 1xtrA1 ARG 161 HG3 0.06 0.09 -0.12 -0.04 1.67 1.66 1xtrA1 ARG 161 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.16 1xtrA1 ARG 161 HD3 0.06 0.01 0.01 -0.04 3.22 3.25 1xtrA1 ARG 162 H -0.08 0.60 -0.13 -0.55 8.46 8.30 1xtrA1 ARG 162 HA -0.03 -0.01 0.31 -0.75 4.34 3.85 1xtrA1 ARG 162 HB2 -0.06 0.08 0.12 -0.04 1.90 2.00 1xtrA1 ARG 162 HB3 -0.10 0.12 0.09 -0.04 1.80 1.87 1xtrA1 ARG 162 HG2 -0.04 -0.02 -0.10 -0.04 1.67 1.47 1xtrA1 ARG 162 HG3 -0.03 -0.01 -0.26 -0.04 1.67 1.33 1xtrA1 ARG 162 HD2 -0.01 -0.05 0.04 -0.04 3.22 3.16 1xtrA1 ARG 162 HD3 -0.02 -0.00 0.00 -0.04 3.22 3.16 1xtrA1 ILE 163 H -0.12 0.42 -0.28 -0.55 8.25 7.72 1xtrA1 ILE 163 HA -0.04 0.06 0.30 -0.75 4.18 3.74 1xtrA1 ILE 163 HB -0.12 0.02 -0.06 -0.04 1.89 1.70 1xtrA1 ILE 163 HG12 -0.04 -0.05 -0.26 -0.04 1.49 1.10 1xtrA1 ILE 163 HG13 -0.04 0.01 -0.31 -0.04 1.21 0.83 1xtrA1 ILE 163 HG23 -0.09 0.01 -0.13 -0.04 0.93 0.68 1xtrA1 ILE 163 HD13 0.02 0.02 -0.10 -0.04 0.88 0.78 1xtrA1 ILE 164 H -0.10 0.36 -0.36 -0.55 8.25 7.60 1xtrA1 ILE 164 HA -0.15 0.04 0.36 -0.75 4.18 3.67 1xtrA1 ILE 164 HB -0.18 0.17 0.08 -0.04 1.89 1.91 1xtrA1 ILE 164 HG12 -0.31 -0.06 -0.08 -0.04 1.49 1.01 1xtrA1 ILE 164 HG13 -0.13 -0.00 -0.04 -0.04 1.21 1.00 1xtrA1 ILE 164 HG23 -0.73 -0.01 -0.16 -0.04 0.93 -0.01 1xtrA1 ILE 164 HD13 -0.19 -0.00 -0.09 -0.04 0.88 0.56 1xtrA1 LEU 165 H -0.05 0.44 -0.22 -0.55 8.37 7.99 1xtrA1 LEU 165 HA 0.01 0.02 0.36 -0.75 4.35 3.99 1xtrA1 LEU 165 HB2 -0.02 0.06 0.11 -0.04 1.64 1.75 1xtrA1 LEU 165 HB3 0.00 0.04 -0.06 -0.04 1.64 1.58 1xtrA1 LEU 165 HG 0.02 -0.04 -0.05 -0.04 1.64 1.53 1xtrA1 LEU 165 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.79 1xtrA1 LEU 165 HD23 0.02 0.00 -0.05 -0.04 0.89 0.83 1xtrA1 GLU 166 H -0.02 0.64 -0.18 -0.55 8.60 8.49 1xtrA1 GLU 166 HA 0.02 0.02 0.37 -0.75 4.29 3.94 1xtrA1 GLU 166 HB2 -0.00 0.15 0.17 -0.04 2.09 2.37 1xtrA1 GLU 166 HB3 0.02 -0.00 -0.02 -0.04 1.99 1.94 1xtrA1 GLU 166 HG2 0.03 -0.11 -0.02 -0.04 2.34 2.20 1xtrA1 GLU 166 HG3 0.04 0.03 0.05 -0.04 2.34 2.41 1xtrA1 ALA 167 H -0.02 0.22 -0.44 -0.55 8.40 7.61 1xtrA1 ALA 167 HA 0.02 0.12 0.64 -0.75 4.34 4.36 1xtrA1 ALA 167 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 1xtrA1 GLU 168 H 0.00 0.70 0.09 -0.55 8.60 8.85 1xtrA1 GLU 168 HA 0.07 -0.03 0.37 -0.75 4.29 3.94 1xtrA1 GLU 168 HB2 0.10 -0.04 0.13 -0.04 2.09 2.24 1xtrA1 GLU 168 HB3 0.13 -0.05 0.12 -0.04 1.99 2.15 1xtrA1 GLU 168 HG2 0.03 0.24 0.21 -0.04 2.34 2.78 1xtrA1 GLU 168 HG3 0.05 0.08 -0.20 -0.04 2.34 2.23 1xtrA1 LYS 169 H 0.03 0.06 -1.31 -0.55 8.42 6.64 1xtrA1 LYS 169 HA 0.03 0.06 0.58 -0.75 4.32 4.24 1xtrA1 LYS 169 HB2 0.03 0.20 0.03 -0.04 1.87 2.09 1xtrA1 LYS 169 HB3 0.03 0.11 0.00 -0.04 1.79 1.89 1xtrA1 LYS 169 HG2 0.03 -0.02 0.00 -0.04 1.46 1.43 1xtrA1 LYS 169 HG3 0.03 -0.05 0.02 -0.04 1.46 1.41 1xtrA1 LYS 169 HD2 0.03 0.03 -0.02 -0.04 1.69 1.69 1xtrA1 LYS 169 HD3 0.02 -0.07 -0.03 -0.04 1.68 1.57 1xtrA1 LYS 169 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.87 1xtrA1 LYS 169 HE3 0.02 0.15 -0.18 -0.04 2.99 2.95 1xtrA1 LEU 170 H 0.03 0.39 0.07 -0.55 8.37 8.31 1xtrA1 LEU 170 HA 0.03 0.06 0.65 -0.75 4.35 4.33 1xtrA1 LEU 170 HB2 0.03 0.09 0.21 -0.04 1.64 1.93 1xtrA1 LEU 170 HB3 0.03 -0.02 0.10 -0.04 1.64 1.71 1xtrA1 LEU 170 HG 0.03 -0.06 0.04 -0.04 1.64 1.61 1xtrA1 LEU 170 HD13 0.03 0.01 0.01 -0.04 0.93 0.95 1xtrA1 LEU 170 HD23 0.04 -0.01 -0.19 -0.04 0.89 0.68 1xtrA1 GLU 171 H 0.04 0.16 -0.35 -0.55 8.60 7.91 1xtrA1 GLU 171 HA 0.03 0.16 0.55 -0.75 4.29 4.28 1xtrA1 GLU 171 HB2 0.04 -0.05 0.04 -0.04 2.09 2.09 1xtrA1 GLU 171 HB3 0.04 0.03 -0.01 -0.04 1.99 2.02 1xtrA1 GLU 171 HG2 0.05 0.01 0.05 -0.04 2.34 2.41 1xtrA1 GLU 171 HG3 0.05 0.02 0.03 -0.04 2.34 2.40