============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 3 1.000 26.797 38.754 89.200 -99.200 -91.000 TRP 4 1.040 24.214 45.070 86.312 -99.200 -91.000 TRP6 4 1.020 24.062 46.160 84.232 -99.200 -91.000 TYR 7 0.840 37.046 43.092 79.604 -99.200 -91.000 PHE 17 1.000 26.626 31.107 89.659 -99.200 -91.000 TYR 23 0.840 20.454 16.687 92.789 -99.200 -91.000 PHE 27 1.000 29.120 19.820 81.982 -99.200 -91.000 HIS 34 0.900 37.968 11.875 72.376 -99.200 -91.000 PHE 41 1.000 34.209 16.000 83.585 -99.200 -91.000 HIS 43 0.900 31.466 6.364 90.433 -99.200 -91.000 HIS 59 0.900 40.633 42.527 82.447 -99.200 -91.000 PHE 71 1.000 40.685 26.573 97.823 -99.200 -91.000 TRP 75 1.040 40.821 21.876 100.059 -99.200 -91.000 TRP6 75 1.020 39.983 20.981 102.069 -99.200 -91.000 HIS 77 0.900 40.010 12.291 98.067 -99.200 -91.000 HIS 96 0.900 53.740 21.961 74.741 -99.200 -91.000 HIS 98 0.900 50.208 29.627 79.232 -99.200 -91.000 PHE 113 1.000 28.495 26.020 80.711 -99.200 -91.000 HIS 114 0.900 28.353 30.572 76.767 -99.200 -91.000 TYR 117 0.840 26.293 24.816 84.483 -99.200 -91.000 TYR 124 0.840 32.557 46.880 72.589 -99.200 -91.000 TYR 129 0.840 35.312 36.436 75.697 -99.200 -91.000 HIS 144 0.900 28.190 20.241 99.322 -99.200 -91.000 TYR 145 0.840 31.467 29.716 97.527 -99.200 -91.000 PHE 155 1.000 43.612 35.977 92.490 -99.200 -91.000 PHE 156 1.000 36.507 32.034 90.767 -99.200 -91.000 PHE 158 1.000 40.380 30.794 95.154 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kebB1 GLU 2 HA -0.10 -0.07 0.20 -0.75 4.29 3.57 3kebB1 GLU 2 HB2 -0.64 0.01 -0.06 -0.04 2.09 1.36 3kebB1 GLU 2 HB3 -0.61 -0.03 0.13 -0.04 1.99 1.43 3kebB1 GLU 2 HG2 -0.15 -0.01 0.04 -0.04 2.34 2.18 3kebB1 GLU 2 HG3 -1.14 0.01 0.05 -0.04 2.34 1.22 3kebB1 ASP 3 H -0.10 0.12 0.18 -0.55 8.40 8.05 3kebB1 ASP 3 HA 0.05 0.19 0.87 -0.75 4.63 4.98 3kebB1 ASP 3 HB2 0.01 0.07 0.11 -0.04 2.71 2.85 3kebB1 ASP 3 HB3 0.05 -0.00 0.11 -0.04 2.70 2.82 3kebB1 PHE 4 H -0.17 0.16 0.10 -0.55 8.34 7.88 3kebB1 PHE 4 HA 0.05 0.08 0.54 -0.75 4.62 4.53 3kebB1 PHE 4 HB2 -0.06 0.08 -0.21 -0.04 3.15 2.91 3kebB1 PHE 4 HB3 -0.12 0.03 -0.03 -0.04 3.06 2.91 3kebB1 PHE 4 HD2 -0.04 -0.02 -0.13 -0.04 7.28 7.04 3kebB1 PHE 4 HE2 -0.04 0.03 -0.12 -0.04 7.38 7.21 3kebB1 PHE 4 HZ -0.04 0.00 -0.45 -0.04 7.32 6.79 3kebB1 TRP 5 H -0.60 0.20 0.16 -0.55 7.97 7.19 3kebB1 TRP 5 HA -0.02 0.27 0.96 -0.75 4.62 5.08 3kebB1 TRP 5 HB2 -0.21 -0.08 -0.07 -0.04 3.23 2.83 3kebB1 TRP 5 HB3 -0.09 0.15 -0.17 -0.04 3.23 3.08 3kebB1 TRP 5 HD1 -0.14 -0.05 -0.26 -0.04 7.22 6.73 3kebB1 TRP 5 HE1 -0.03 0.09 -0.15 -0.04 10.20 10.07 3kebB1 TRP 5 HE3 -0.02 0.23 -0.26 -0.04 7.59 7.50 3kebB1 TRP 5 HZ2 -0.01 0.05 -0.03 -0.04 7.44 7.41 3kebB1 TRP 5 HZ3 0.00 -0.02 0.00 -0.04 7.13 7.07 3kebB1 TRP 5 HH2 0.00 -0.04 -0.00 -0.04 7.19 7.11 3kebB1 VAL 6 H 0.21 0.82 0.29 -0.55 8.24 9.01 3kebB1 VAL 6 HA 0.12 0.18 0.88 -0.75 4.13 4.55 3kebB1 VAL 6 HB 0.23 0.05 -0.15 -0.04 2.12 2.20 3kebB1 VAL 6 HG13 0.08 0.00 -0.11 -0.04 0.97 0.89 3kebB1 VAL 6 HG23 0.11 -0.04 -0.32 -0.04 0.95 0.65 3kebB1 GLN 7 H 0.07 0.64 0.25 -0.55 8.47 8.88 3kebB1 GLN 7 HA 0.08 0.41 0.90 -0.75 4.36 4.99 3kebB1 GLN 7 HB2 0.01 0.06 0.08 -0.04 2.15 2.26 3kebB1 GLN 7 HB3 0.03 -0.20 0.29 -0.04 2.02 2.09 3kebB1 GLN 7 HG2 -0.01 -0.12 -0.01 -0.04 2.40 2.22 3kebB1 GLN 7 HG3 0.01 0.07 -0.17 -0.04 2.39 2.27 3kebB1 GLN 7 HE21 -0.03 -0.01 -0.19 -0.04 6.97 6.69 3kebB1 GLN 7 HE22 -0.02 0.37 -0.00 -0.04 7.69 7.99 3kebB1 TYR 8 H 0.12 0.88 0.12 -0.55 8.29 8.86 3kebB1 TYR 8 HA -0.05 -0.06 0.84 -0.75 4.56 4.54 3kebB1 TYR 8 HB2 -0.11 0.04 -0.11 -0.04 3.06 2.85 3kebB1 TYR 8 HB3 -0.10 0.09 0.09 -0.04 2.98 3.02 3kebB1 TYR 8 HD2 -0.31 -0.01 -0.00 -0.04 7.15 6.79 3kebB1 TYR 8 HE2 -0.51 -0.03 -0.04 -0.04 6.85 6.23 3kebB1 GLY 9 H -0.02 0.07 0.03 -0.55 8.43 7.97 3kebB1 GLY 9 HA2 -0.05 0.02 0.32 -0.51 4.01 3.78 3kebB1 GLY 9 HA3 -0.26 0.00 0.56 -0.51 4.01 3.81 3kebB1 ASP 10 H -0.12 0.11 0.22 -0.55 8.40 8.06 3kebB1 ASP 10 HA -0.04 0.15 0.58 -0.75 4.63 4.57 3kebB1 ASP 10 HB2 -0.04 -0.06 0.09 -0.04 2.71 2.67 3kebB1 ASP 10 HB3 -0.03 0.01 0.07 -0.04 2.70 2.71 3kebB1 GLU 11 H -0.05 0.50 -0.33 -0.55 8.60 8.18 3kebB1 GLU 11 HA 0.04 0.18 0.58 -0.75 4.29 4.33 3kebB1 GLU 11 HB2 0.11 0.02 0.15 -0.04 2.09 2.33 3kebB1 GLU 11 HB3 0.07 0.10 0.12 -0.04 1.99 2.24 3kebB1 GLU 11 HG2 -0.03 -0.15 0.01 -0.04 2.34 2.14 3kebB1 GLU 11 HG3 0.02 -0.03 0.05 -0.04 2.34 2.35 3kebB1 LEU 13 HA 0.25 -0.07 0.32 -0.75 4.35 4.10 3kebB1 LEU 13 HB2 0.08 -0.01 0.00 -0.04 1.64 1.67 3kebB1 LEU 13 HB3 0.05 -0.04 -0.01 -0.04 1.64 1.59 3kebB1 LEU 13 HG 0.10 -0.02 -0.58 -0.04 1.64 1.10 3kebB1 LEU 13 HD13 -0.05 -0.02 -0.15 -0.04 0.93 0.68 3kebB1 LEU 13 HD23 0.10 -0.01 0.01 -0.04 0.89 0.94 3kebB1 PRO 14 HA -0.86 0.25 0.76 -0.51 4.44 4.08 3kebB1 PRO 14 HB2 -0.28 -0.08 -0.00 -0.04 2.28 1.87 3kebB1 PRO 14 HB3 -0.67 0.05 0.12 -0.04 2.02 1.48 3kebB1 PRO 14 HG2 -0.21 -0.03 0.10 -0.04 2.03 1.84 3kebB1 PRO 14 HG3 -0.84 0.08 0.11 -0.04 2.03 1.34 3kebB1 PRO 14 HD2 -0.05 -0.04 0.22 -0.04 3.68 3.78 3kebB1 PRO 14 HD3 0.11 0.14 0.21 -0.04 3.65 4.07 3kebB1 VAL 15 H -0.21 0.63 0.30 -0.55 8.24 8.42 3kebB1 VAL 15 HA -0.03 0.26 0.75 -0.75 4.13 4.35 3kebB1 VAL 15 HB 0.17 -0.05 -0.10 -0.04 2.12 2.10 3kebB1 VAL 15 HG13 -0.09 0.02 -0.30 -0.04 0.97 0.56 3kebB1 VAL 15 HG23 0.15 0.01 -0.28 -0.04 0.95 0.79 3kebB1 ILE 16 H -0.03 0.65 0.18 -0.55 8.25 8.50 3kebB1 ILE 16 HA -0.06 0.11 0.79 -0.75 4.18 4.27 3kebB1 ILE 16 HB -0.02 -0.02 0.03 -0.04 1.89 1.83 3kebB1 ILE 16 HG12 -0.09 0.01 -0.14 -0.04 1.49 1.23 3kebB1 ILE 16 HG13 -0.10 -0.02 -0.44 -0.04 1.21 0.61 3kebB1 ILE 16 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.77 3kebB1 ILE 16 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.67 3kebB1 GLY 17 H -0.03 0.13 0.19 -0.55 8.43 8.18 3kebB1 GLY 17 HA2 -0.02 -0.01 0.32 -0.51 4.01 3.80 3kebB1 GLY 17 HA3 -0.01 0.18 0.69 -0.51 4.01 4.36 3kebB1 ASP 18 H -0.03 0.30 0.12 -0.55 8.40 8.25 3kebB1 ASP 18 HA -0.00 0.10 0.49 -0.75 4.63 4.46 3kebB1 ASP 18 HB2 -0.05 0.02 0.14 -0.04 2.71 2.78 3kebB1 ASP 18 HB3 -0.05 0.06 -0.05 -0.04 2.70 2.62 3kebB1 PHE 19 H 0.10 0.14 0.12 -0.55 8.34 8.15 3kebB1 PHE 19 HA -0.15 0.28 0.23 -0.75 4.62 4.23 3kebB1 PHE 19 HB2 -0.17 0.10 0.04 -0.04 3.15 3.08 3kebB1 PHE 19 HB3 -0.14 -0.10 0.06 -0.04 3.06 2.83 3kebB1 PHE 19 HD2 -0.14 0.18 -0.07 -0.04 7.28 7.21 3kebB1 PHE 19 HE2 -0.11 -0.12 -0.26 -0.04 7.38 6.85 3kebB1 PHE 19 HZ -0.11 -0.08 -0.17 -0.04 7.32 6.92 3kebB1 PRO 20 HA -0.30 0.00 0.39 -0.51 4.44 4.02 3kebB1 PRO 20 HB2 -0.49 -0.07 -0.05 -0.04 2.28 1.63 3kebB1 PRO 20 HB3 -0.32 0.04 -0.02 -0.04 2.02 1.67 3kebB1 PRO 20 HG2 -0.58 -0.03 0.06 -0.04 2.03 1.44 3kebB1 PRO 20 HG3 -0.54 0.12 0.11 -0.04 2.03 1.67 3kebB1 PRO 20 HD2 -0.88 0.04 0.14 -0.04 3.68 2.94 3kebB1 PRO 20 HD3 -0.35 0.24 0.17 -0.04 3.65 3.67 3kebB1 ARG 21 H -0.21 0.13 0.15 -0.55 8.46 7.98 3kebB1 ARG 21 HA -0.21 0.14 0.79 -0.75 4.34 4.30 3kebB1 ARG 21 HB2 -0.11 0.01 -0.02 -0.04 1.90 1.74 3kebB1 ARG 21 HB3 -0.09 -0.04 0.06 -0.04 1.80 1.69 3kebB1 ARG 21 HG2 -0.10 0.10 -0.04 -0.04 1.67 1.59 3kebB1 ARG 21 HG3 -0.05 -0.04 -0.01 -0.04 1.67 1.53 3kebB1 ARG 21 HD2 -0.03 -0.08 -0.01 -0.04 3.22 3.06 3kebB1 ARG 21 HD3 -0.10 0.12 -0.33 -0.04 3.22 2.86 3kebB1 LYS 22 H -0.13 0.10 0.04 -0.55 8.42 7.88 3kebB1 LYS 22 HA -0.14 0.09 0.13 -0.75 4.32 3.65 3kebB1 LYS 22 HB2 -0.08 -0.05 0.06 -0.04 1.87 1.76 3kebB1 LYS 22 HB3 -0.08 -0.02 0.05 -0.04 1.79 1.70 3kebB1 LYS 22 HG2 -0.10 -0.02 -0.06 -0.04 1.46 1.25 3kebB1 LYS 22 HG3 -0.10 0.06 0.04 -0.04 1.46 1.41 3kebB1 LYS 22 HD2 -0.02 -0.06 0.02 -0.04 1.69 1.59 3kebB1 LYS 22 HD3 -0.00 0.03 0.06 -0.04 1.68 1.73 3kebB1 LYS 22 HE2 -0.03 -0.07 -0.12 -0.04 2.99 2.73 3kebB1 LYS 22 HE3 -0.03 -0.06 0.05 -0.04 2.99 2.90 3kebB1 GLY 23 H -0.21 0.71 0.30 -0.55 8.43 8.69 3kebB1 GLY 23 HA2 -0.22 -0.03 0.38 -0.51 4.01 3.63 3kebB1 GLY 23 HA3 -0.13 0.08 0.58 -0.51 4.01 4.03 3kebB1 ASP 24 H -0.15 0.57 -0.30 -0.55 8.40 7.97 3kebB1 ASP 24 HA -0.07 0.03 0.62 -0.75 4.63 4.46 3kebB1 ASP 24 HB2 -0.16 0.04 0.05 -0.04 2.71 2.60 3kebB1 ASP 24 HB3 -0.11 0.16 -0.02 -0.04 2.70 2.69 3kebB1 TYR 25 H 0.15 0.09 0.15 -0.55 8.29 8.13 3kebB1 TYR 25 HA -0.05 0.21 0.80 -0.75 4.56 4.77 3kebB1 TYR 25 HB2 -0.05 -0.08 0.10 -0.04 3.06 2.99 3kebB1 TYR 25 HB3 -0.04 0.11 0.01 -0.04 2.98 3.02 3kebB1 TYR 25 HD2 -0.03 0.05 0.02 -0.04 7.15 7.15 3kebB1 TYR 25 HE2 -0.02 0.01 -0.00 -0.04 6.85 6.80 3kebB1 LEU 26 H 0.05 0.63 0.21 -0.55 8.37 8.70 3kebB1 LEU 26 HA -0.06 0.05 0.46 -0.75 4.35 4.05 3kebB1 LEU 26 HB2 0.10 -0.07 0.04 -0.04 1.64 1.67 3kebB1 LEU 26 HB3 0.24 0.11 -0.07 -0.04 1.64 1.87 3kebB1 LEU 26 HG 0.05 0.08 -0.06 -0.04 1.64 1.67 3kebB1 LEU 26 HD13 0.15 -0.02 -0.08 -0.04 0.93 0.93 3kebB1 LEU 26 HD23 0.13 -0.01 -0.11 -0.04 0.89 0.86 3kebB1 PRO 27 HA -0.02 0.00 0.60 -0.51 4.44 4.51 3kebB1 PRO 27 HB2 -0.09 0.03 -0.02 -0.04 2.28 2.15 3kebB1 PRO 27 HB3 -0.08 -0.05 0.13 -0.04 2.02 1.99 3kebB1 PRO 27 HG2 -0.58 0.25 0.13 -0.04 2.03 1.79 3kebB1 PRO 27 HG3 -0.24 0.01 0.10 -0.04 2.03 1.87 3kebB1 PRO 27 HD2 -0.94 0.03 0.17 -0.04 3.68 2.90 3kebB1 PRO 27 HD3 -0.33 0.14 0.22 -0.04 3.65 3.63 3kebB1 SER 28 H 0.04 0.05 0.14 -0.55 8.46 8.14 3kebB1 SER 28 HA -0.08 0.01 0.46 -0.75 4.49 4.12 3kebB1 SER 28 HB2 -0.02 -0.02 0.10 -0.04 3.95 3.98 3kebB1 SER 28 HB3 -0.01 0.03 0.13 -0.04 3.93 4.03 3kebB1 PHE 29 H -0.31 0.09 0.12 -0.55 8.34 7.68 3kebB1 PHE 29 HA 0.18 0.15 0.17 -0.75 4.62 4.37 3kebB1 PHE 29 HB2 0.18 0.01 0.06 -0.04 3.15 3.36 3kebB1 PHE 29 HB3 0.35 0.14 -0.09 -0.04 3.06 3.43 3kebB1 PHE 29 HD2 0.12 0.21 -0.49 -0.04 7.28 7.08 3kebB1 PHE 29 HE2 0.16 0.03 -0.40 -0.04 7.38 7.13 3kebB1 PHE 29 HZ 0.13 0.04 -0.27 -0.04 7.32 7.17 3kebB1 LEU 31 HA -0.01 -0.06 0.26 -0.75 4.35 3.78 3kebB1 LEU 31 HB2 -0.07 0.01 -0.09 -0.04 1.64 1.45 3kebB1 LEU 31 HB3 -0.18 0.02 0.04 -0.04 1.64 1.48 3kebB1 LEU 31 HG -0.14 -0.07 -0.06 -0.04 1.64 1.34 3kebB1 LEU 31 HD13 -1.12 0.00 -0.19 -0.04 0.93 -0.41 3kebB1 LEU 31 HD23 -0.27 -0.01 -0.01 -0.04 0.89 0.56 3kebB1 VAL 32 H -0.04 0.42 0.28 -0.55 8.24 8.35 3kebB1 VAL 32 HA 0.03 0.29 0.91 -0.75 4.13 4.61 3kebB1 VAL 32 HB -0.01 -0.09 0.12 -0.04 2.12 2.09 3kebB1 VAL 32 HG13 -0.01 0.05 -0.23 -0.04 0.97 0.75 3kebB1 VAL 32 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 3kebB1 ASP 33 H 0.06 0.62 0.20 -0.55 8.40 8.73 3kebB1 ASP 33 HA 0.03 0.27 0.74 -0.75 4.63 4.92 3kebB1 ASP 33 HB2 0.08 -0.03 0.22 -0.04 2.71 2.94 3kebB1 ASP 33 HB3 0.10 0.09 0.03 -0.04 2.70 2.88 3kebB1 ASP 34 H 0.04 0.32 0.29 -0.55 8.40 8.51 3kebB1 ASP 34 HA 0.02 0.02 0.42 -0.75 4.63 4.33 3kebB1 ASP 34 HB2 0.03 -0.03 0.03 -0.04 2.71 2.70 3kebB1 ASP 34 HB3 0.02 0.03 0.07 -0.04 2.70 2.78 3kebB1 GLN 35 H 0.08 0.03 -0.34 -0.55 8.47 7.69 3kebB1 GLN 35 HA 0.03 0.24 0.88 -0.75 4.36 4.76 3kebB1 GLN 35 HB2 0.21 -0.02 0.05 -0.04 2.15 2.35 3kebB1 GLN 35 HB3 0.17 0.04 0.17 -0.04 2.02 2.35 3kebB1 GLN 35 HG2 0.06 -0.07 -0.15 -0.04 2.40 2.20 3kebB1 GLN 35 HG3 0.07 0.04 -0.00 -0.04 2.39 2.46 3kebB1 GLN 35 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.91 3kebB1 GLN 35 HE22 0.03 -0.04 -0.14 -0.04 7.69 7.50 3kebB1 LYS 36 H 0.01 0.60 -0.21 -0.55 8.42 8.26 3kebB1 LYS 36 HA -0.04 0.04 0.23 -0.75 4.32 3.80 3kebB1 LYS 36 HB2 -0.15 0.20 0.09 -0.04 1.87 1.98 3kebB1 LYS 36 HB3 -0.09 -0.04 0.16 -0.04 1.79 1.78 3kebB1 LYS 36 HG2 -0.03 -0.06 -0.08 -0.04 1.46 1.25 3kebB1 LYS 36 HG3 -0.04 0.02 -0.40 -0.04 1.46 1.00 3kebB1 LYS 36 HD2 -0.05 0.05 -0.05 -0.04 1.69 1.59 3kebB1 LYS 36 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.57 3kebB1 LYS 36 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 3kebB1 LYS 36 HE3 -0.02 -0.10 -0.04 -0.04 2.99 2.79 3kebB1 HIS 37 H 0.08 -0.06 -0.27 -0.55 8.41 7.61 3kebB1 HIS 37 HA 0.00 0.13 0.64 -0.75 4.63 4.64 3kebB1 HIS 37 HB2 0.00 -0.11 0.01 -0.04 3.26 3.13 3kebB1 HIS 37 HB3 -0.00 0.15 0.00 -0.04 3.20 3.30 3kebB1 HIS 37 HD2 0.00 -0.10 -0.09 -0.04 6.97 6.75 3kebB1 HIS 37 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 3kebB1 ASP 38 H 0.08 0.09 0.19 -0.55 8.40 8.22 3kebB1 ASP 38 HA 0.05 0.23 0.66 -0.75 4.63 4.82 3kebB1 ASP 38 HB2 0.05 -0.06 0.13 -0.04 2.71 2.79 3kebB1 ASP 38 HB3 0.04 0.05 0.03 -0.04 2.70 2.78 3kebB1 ALA 39 H 0.09 0.83 0.28 -0.55 8.40 9.05 3kebB1 ALA 39 HA 0.02 0.06 0.75 -0.75 4.34 4.42 3kebB1 ALA 39 HB3 0.19 -0.02 -0.16 -0.04 1.41 1.38 3kebB1 ALA 40 H -0.01 0.10 0.11 -0.55 8.40 8.06 3kebB1 ALA 40 HA 0.07 0.44 0.90 -0.75 4.34 5.00 3kebB1 ALA 40 HB3 -0.04 -0.02 0.06 -0.04 1.41 1.37 3kebB1 LEU 41 H -0.52 0.18 0.15 -0.55 8.37 7.63 3kebB1 LEU 41 HA -0.12 0.13 0.33 -0.75 4.35 3.94 3kebB1 LEU 41 HB2 -0.25 -0.09 0.14 -0.04 1.64 1.40 3kebB1 LEU 41 HB3 -0.09 0.07 -0.12 -0.04 1.64 1.46 3kebB1 LEU 41 HG -0.69 -0.01 -0.02 -0.04 1.64 0.88 3kebB1 LEU 41 HD13 -0.04 0.01 -0.16 -0.04 0.93 0.70 3kebB1 LEU 41 HD23 0.06 0.01 -0.05 -0.04 0.89 0.87 3kebB1 GLU 42 H -0.11 0.06 -0.23 -0.55 8.60 7.77 3kebB1 GLU 42 HA -0.07 0.13 0.24 -0.75 4.29 3.84 3kebB1 GLU 42 HB2 -0.07 0.01 -0.04 -0.04 2.09 1.94 3kebB1 GLU 42 HB3 -0.07 0.04 0.07 -0.04 1.99 1.98 3kebB1 GLU 42 HG2 -0.06 0.04 -0.00 -0.04 2.34 2.28 3kebB1 GLU 42 HG3 -0.07 0.01 -0.04 -0.04 2.34 2.20 3kebB1 SER 43 H -0.17 0.29 -0.57 -0.55 8.46 7.45 3kebB1 SER 43 HA -0.25 0.04 0.59 -0.75 4.49 4.12 3kebB1 SER 43 HB2 -1.20 0.15 -0.08 -0.04 3.95 2.78 3kebB1 SER 43 HB3 -0.64 -0.02 0.09 -0.04 3.93 3.32 3kebB1 PHE 44 H -0.06 0.57 -0.37 -0.55 8.34 7.92 3kebB1 PHE 44 HA 0.03 0.15 0.76 -0.75 4.62 4.80 3kebB1 PHE 44 HB2 0.05 0.06 0.14 -0.04 3.15 3.36 3kebB1 PHE 44 HB3 0.05 0.01 0.04 -0.04 3.06 3.12 3kebB1 PHE 44 HD2 0.09 0.06 -0.07 -0.04 7.28 7.32 3kebB1 PHE 44 HE2 0.19 -0.03 -0.20 -0.04 7.38 7.30 3kebB1 PHE 44 HZ 0.08 -0.08 -0.17 -0.04 7.32 7.10 3kebB1 SER 45 H -0.03 0.18 -0.29 -0.55 8.46 7.77 3kebB1 SER 45 HA -0.11 0.08 0.53 -0.75 4.49 4.22 3kebB1 SER 45 HB2 -0.61 -0.05 0.06 -0.04 3.95 3.31 3kebB1 SER 45 HB3 -0.18 0.05 0.06 -0.04 3.93 3.82 3kebB1 HIS 46 H -0.26 0.14 0.20 -0.55 8.41 7.95 3kebB1 HIS 46 HA 0.03 -0.03 0.36 -0.75 4.63 4.23 3kebB1 HIS 46 HB2 0.03 0.17 -0.10 -0.04 3.26 3.32 3kebB1 HIS 46 HB3 0.02 -0.02 0.17 -0.04 3.20 3.32 3kebB1 HIS 46 HD2 0.01 0.05 -0.15 -0.04 6.97 6.84 3kebB1 HIS 46 HE1 0.01 -0.01 0.00 -0.04 7.75 7.71 3kebB1 THR 47 H 0.07 0.21 -0.10 -0.55 8.28 7.91 3kebB1 THR 47 HA 0.09 0.13 0.71 -0.75 4.39 4.56 3kebB1 THR 47 HB 0.12 0.08 -0.19 -0.04 4.32 4.29 3kebB1 THR 47 HG23 0.14 -0.02 -0.28 -0.04 1.22 1.02 3kebB1 PRO 48 HA 0.03 0.11 0.46 -0.51 4.44 4.53 3kebB1 PRO 48 HB2 0.01 0.03 -0.06 -0.04 2.28 2.22 3kebB1 PRO 48 HB3 -0.01 -0.15 0.15 -0.04 2.02 1.97 3kebB1 PRO 48 HG2 0.10 0.17 -0.14 -0.04 2.03 2.11 3kebB1 PRO 48 HG3 0.04 -0.04 0.02 -0.04 2.03 2.00 3kebB1 PRO 48 HD2 0.08 0.27 0.29 -0.04 3.68 4.28 3kebB1 PRO 48 HD3 0.04 -0.01 0.08 -0.04 3.65 3.73 3kebB1 LYS 49 H 0.02 0.71 0.34 -0.55 8.42 8.93 3kebB1 LYS 49 HA 0.02 0.10 0.91 -0.75 4.32 4.60 3kebB1 LYS 49 HB2 -0.04 0.04 -0.01 -0.04 1.87 1.82 3kebB1 LYS 49 HB3 0.02 0.12 -0.33 -0.04 1.79 1.56 3kebB1 LYS 49 HG2 0.03 -0.12 -0.02 -0.04 1.46 1.31 3kebB1 LYS 49 HG3 0.02 -0.04 -0.14 -0.04 1.46 1.26 3kebB1 LYS 49 HD2 0.05 0.03 -0.11 -0.04 1.69 1.62 3kebB1 LYS 49 HD3 0.07 -0.10 -0.07 -0.04 1.68 1.53 3kebB1 LYS 49 HE2 0.12 -0.11 -0.04 -0.04 2.99 2.92 3kebB1 LYS 49 HE3 0.10 0.02 -0.10 -0.04 2.99 2.97 3kebB1 LEU 50 H 0.01 0.79 0.19 -0.55 8.37 8.81 3kebB1 LEU 50 HA 0.01 0.23 0.93 -0.75 4.35 4.77 3kebB1 LEU 50 HB2 0.05 -0.01 -0.09 -0.04 1.64 1.55 3kebB1 LEU 50 HB3 0.04 -0.03 0.06 -0.04 1.64 1.67 3kebB1 LEU 50 HG -0.00 -0.01 -0.20 -0.04 1.64 1.39 3kebB1 LEU 50 HD13 0.01 0.01 -0.13 -0.04 0.93 0.77 3kebB1 LEU 50 HD23 0.18 -0.01 -0.12 -0.04 0.89 0.89 3kebB1 ILE 51 H -0.00 0.78 0.28 -0.55 8.25 8.76 3kebB1 ILE 51 HA -0.06 0.26 0.87 -0.75 4.18 4.50 3kebB1 ILE 51 HB 0.05 -0.02 0.15 -0.04 1.89 2.03 3kebB1 ILE 51 HG12 -0.04 0.01 -0.08 -0.04 1.49 1.34 3kebB1 ILE 51 HG13 0.01 -0.04 -0.19 -0.04 1.21 0.96 3kebB1 ILE 51 HG23 -0.02 -0.01 -0.21 -0.04 0.93 0.65 3kebB1 ILE 51 HD13 0.19 0.01 -0.11 -0.04 0.88 0.93 3kebB1 VAL 52 H -0.04 0.76 0.39 -0.55 8.24 8.80 3kebB1 VAL 52 HA -0.04 0.00 1.07 -0.75 4.13 4.42 3kebB1 VAL 52 HB 0.04 0.00 0.06 -0.04 2.12 2.18 3kebB1 VAL 52 HG13 0.23 -0.00 -0.20 -0.04 0.97 0.96 3kebB1 VAL 52 HG23 -0.04 -0.03 -0.28 -0.04 0.95 0.56 3kebB1 THR 53 H 0.08 0.45 0.25 -0.55 8.28 8.52 3kebB1 THR 53 HA 0.01 0.33 0.98 -0.75 4.39 4.96 3kebB1 THR 53 HB 0.06 0.10 -0.05 -0.04 4.32 4.39 3kebB1 THR 53 HG23 0.12 -0.02 -0.11 -0.04 1.22 1.17 3kebB1 LEU 54 H 0.04 0.42 0.21 -0.55 8.37 8.49 3kebB1 LEU 54 HA 0.10 0.10 0.74 -0.75 4.35 4.54 3kebB1 LEU 54 HB2 0.05 -0.10 -0.16 -0.04 1.64 1.39 3kebB1 LEU 54 HB3 0.07 0.14 -0.02 -0.04 1.64 1.79 3kebB1 LEU 54 HG 0.09 -0.00 -0.41 -0.04 1.64 1.27 3kebB1 LEU 54 HD13 0.06 -0.02 -0.20 -0.04 0.93 0.72 3kebB1 LEU 54 HD23 0.14 0.03 -0.18 -0.04 0.89 0.84 3kebB1 LEU 55 H 0.07 0.44 0.31 -0.55 8.37 8.64 3kebB1 LEU 55 HA 0.19 0.15 0.63 -0.75 4.35 4.57 3kebB1 LEU 55 HB2 0.02 0.15 0.21 -0.04 1.64 1.98 3kebB1 LEU 55 HB3 -0.13 -0.08 0.03 -0.04 1.64 1.43 3kebB1 LEU 55 HG -0.02 -0.01 0.06 -0.04 1.64 1.63 3kebB1 LEU 55 HD13 -0.26 0.00 -0.08 -0.04 0.93 0.56 3kebB1 LEU 55 HD23 -0.20 0.06 -0.08 -0.04 0.89 0.63 3kebB1 SER 56 H 0.09 0.44 0.16 -0.55 8.46 8.60 3kebB1 SER 56 HA 0.08 0.04 0.46 -0.75 4.49 4.33 3kebB1 SER 56 HB2 0.23 0.27 -0.09 -0.04 3.95 4.32 3kebB1 SER 56 HB3 0.14 -0.02 -0.11 -0.04 3.93 3.89 3kebB1 VAL 57 H 0.05 0.18 0.07 -0.55 8.24 7.99 3kebB1 VAL 57 HA 0.04 0.10 0.49 -0.75 4.13 4.00 3kebB1 VAL 57 HB 0.07 0.07 0.07 -0.04 2.12 2.29 3kebB1 VAL 57 HG13 0.04 0.01 -0.04 -0.04 0.97 0.93 3kebB1 VAL 57 HG23 0.07 0.00 -0.16 -0.04 0.95 0.83 3kebB1 ASP 58 H 0.08 -0.03 -0.37 -0.55 8.40 7.53 3kebB1 ASP 58 HA 0.09 0.25 0.77 -0.75 4.63 4.98 3kebB1 ASP 58 HB2 0.08 -0.04 0.00 -0.04 2.71 2.71 3kebB1 ASP 58 HB3 0.08 0.04 0.11 -0.04 2.70 2.89 3kebB1 GLU 59 H 0.07 0.26 -0.27 -0.55 8.60 8.12 3kebB1 GLU 59 HA 0.08 0.15 0.77 -0.75 4.29 4.54 3kebB1 GLU 59 HB2 0.08 0.13 -0.03 -0.04 2.09 2.23 3kebB1 GLU 59 HB3 0.11 -0.14 -0.03 -0.04 1.99 1.90 3kebB1 GLU 59 HG2 0.09 -0.11 -0.12 -0.04 2.34 2.17 3kebB1 GLU 59 HG3 0.04 0.10 -0.02 -0.04 2.34 2.43 3kebB1 ASP 60 H 0.06 0.07 0.03 -0.55 8.40 8.01 3kebB1 ASP 60 HA -0.00 0.14 0.78 -0.75 4.63 4.80 3kebB1 ASP 60 HB2 -0.00 0.05 0.09 -0.04 2.71 2.81 3kebB1 ASP 60 HB3 0.01 0.14 0.02 -0.04 2.70 2.82 3kebB1 GLU 61 H -0.03 0.16 0.15 -0.55 8.60 8.34 3kebB1 GLU 61 HA -0.03 0.10 0.35 -0.75 4.29 3.96 3kebB1 GLU 61 HB2 -0.21 -0.03 0.12 -0.04 2.09 1.92 3kebB1 GLU 61 HB3 -0.24 0.07 0.00 -0.04 1.99 1.78 3kebB1 GLU 61 HG2 -0.09 0.06 0.04 -0.04 2.34 2.31 3kebB1 GLU 61 HG3 -0.06 -0.03 0.04 -0.04 2.34 2.24 3kebB1 HIS 62 H 0.04 -0.06 -0.15 -0.55 8.41 7.70 3kebB1 HIS 62 HA 0.05 0.25 0.56 -0.75 4.63 4.73 3kebB1 HIS 62 HB2 0.10 -0.08 0.13 -0.04 3.26 3.38 3kebB1 HIS 62 HB3 0.16 0.10 0.01 -0.04 3.20 3.42 3kebB1 HIS 62 HD2 0.03 -0.02 0.01 -0.04 6.97 6.95 3kebB1 HIS 62 HE1 -0.16 -0.09 0.01 -0.04 7.75 7.46 3kebB1 ALA 63 H 0.07 0.69 0.25 -0.55 8.40 8.86 3kebB1 ALA 63 HA 0.04 0.02 0.36 -0.75 4.34 4.01 3kebB1 ALA 63 HB3 0.05 0.04 0.18 -0.04 1.41 1.63 3kebB1 GLY 64 H 0.06 0.01 -0.27 -0.55 8.43 7.68 3kebB1 GLY 64 HA2 0.05 0.23 0.75 -0.51 4.01 4.53 3kebB1 GLY 64 HA3 0.05 0.02 -0.01 -0.51 4.01 3.56 3kebB1 LEU 65 H -0.00 0.71 0.18 -0.55 8.37 8.71 3kebB1 LEU 65 HA -0.03 0.04 0.33 -0.75 4.35 3.94 3kebB1 LEU 65 HB2 -0.14 0.28 0.22 -0.04 1.64 1.96 3kebB1 LEU 65 HB3 -0.11 -0.03 0.21 -0.04 1.64 1.67 3kebB1 LEU 65 HG -0.14 -0.08 -0.07 -0.04 1.64 1.31 3kebB1 LEU 65 HD13 -0.12 0.01 0.04 -0.04 0.93 0.82 3kebB1 LEU 65 HD23 -0.69 0.02 0.01 -0.04 0.89 0.20 3kebB1 LEU 66 H 0.02 0.38 -0.08 -0.55 8.37 8.14 3kebB1 LEU 66 HA 0.02 0.00 0.37 -0.75 4.35 3.99 3kebB1 LEU 66 HB2 0.09 0.00 0.04 -0.04 1.64 1.73 3kebB1 LEU 66 HB3 0.16 0.00 -0.00 -0.04 1.64 1.76 3kebB1 LEU 66 HG 0.01 -0.06 -0.03 -0.04 1.64 1.52 3kebB1 LEU 66 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.71 3kebB1 LEU 66 HD23 0.03 0.01 -0.02 -0.04 0.89 0.88 3kebB1 LEU 67 H 0.07 0.13 -0.23 -0.55 8.37 7.79 3kebB1 LEU 67 HA -0.15 0.09 0.41 -0.75 4.35 3.95 3kebB1 LEU 67 HB2 0.09 0.08 0.07 -0.04 1.64 1.84 3kebB1 LEU 67 HB3 0.04 0.05 0.02 -0.04 1.64 1.71 3kebB1 LEU 67 HG 0.06 -0.00 -0.22 -0.04 1.64 1.44 3kebB1 LEU 67 HD13 -0.33 0.00 0.09 -0.04 0.93 0.65 3kebB1 LEU 67 HD23 -0.33 0.04 -0.01 -0.04 0.89 0.55 3kebB1 LEU 68 H 0.03 0.52 -0.17 -0.55 8.37 8.20 3kebB1 LEU 68 HA 0.08 0.00 0.42 -0.75 4.35 4.09 3kebB1 LEU 68 HB2 0.04 0.00 0.01 -0.04 1.64 1.65 3kebB1 LEU 68 HB3 0.01 0.00 0.13 -0.04 1.64 1.73 3kebB1 LEU 68 HG 0.02 0.00 -0.20 -0.04 1.64 1.42 3kebB1 LEU 68 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.89 3kebB1 LEU 68 HD23 0.03 0.00 -0.08 -0.04 0.89 0.80 3kebB1 ARG 69 H -0.02 0.60 -0.15 -0.55 8.46 8.34 3kebB1 ARG 69 HA -0.02 0.07 0.38 -0.75 4.34 4.01 3kebB1 ARG 69 HB2 -0.02 0.04 0.17 -0.04 1.90 2.05 3kebB1 ARG 69 HB3 -0.02 -0.01 0.02 -0.04 1.80 1.75 3kebB1 ARG 69 HG2 -0.01 0.04 0.04 -0.04 1.67 1.70 3kebB1 ARG 69 HG3 -0.02 0.01 0.06 -0.04 1.67 1.67 3kebB1 ARG 69 HD2 -0.04 -0.08 -0.05 -0.04 3.22 3.01 3kebB1 ARG 69 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.14 3kebB1 GLU 70 H -0.14 0.45 -0.12 -0.55 8.60 8.24 3kebB1 GLU 70 HA -0.19 0.06 0.54 -0.75 4.29 3.95 3kebB1 GLU 70 HB2 -0.51 0.03 0.12 -0.04 2.09 1.69 3kebB1 GLU 70 HB3 -0.60 0.06 0.16 -0.04 1.99 1.58 3kebB1 GLU 70 HG2 -1.01 -0.03 0.00 -0.04 2.34 1.26 3kebB1 GLU 70 HG3 -0.73 -0.02 -0.20 -0.04 2.34 1.36 3kebB1 THR 71 H -0.05 0.51 -0.19 -0.55 8.28 8.00 3kebB1 THR 71 HA -0.13 -0.02 0.43 -0.75 4.39 3.92 3kebB1 THR 71 HB 0.12 0.12 0.15 -0.04 4.32 4.66 3kebB1 THR 71 HG23 0.21 -0.01 -0.13 -0.04 1.22 1.24 3kebB1 ARG 72 H 0.01 0.56 -0.08 -0.55 8.46 8.40 3kebB1 ARG 72 HA 0.04 0.04 0.40 -0.75 4.34 4.07 3kebB1 ARG 72 HB2 0.02 -0.01 0.08 -0.04 1.90 1.95 3kebB1 ARG 72 HB3 -0.00 0.08 0.11 -0.04 1.80 1.95 3kebB1 ARG 72 HG2 -0.00 0.02 -0.17 -0.04 1.67 1.48 3kebB1 ARG 72 HG3 0.02 -0.02 0.02 -0.04 1.67 1.65 3kebB1 ARG 72 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.15 3kebB1 ARG 72 HD3 0.02 -0.06 -0.01 -0.04 3.22 3.12 3kebB1 ARG 73 H -0.05 0.52 -0.21 -0.55 8.46 8.16 3kebB1 ARG 73 HA -0.04 0.03 0.44 -0.75 4.34 4.01 3kebB1 ARG 73 HB2 -0.05 0.09 0.15 -0.04 1.90 2.05 3kebB1 ARG 73 HB3 -0.10 0.07 0.17 -0.04 1.80 1.90 3kebB1 ARG 73 HG2 -0.05 -0.01 -0.09 -0.04 1.67 1.48 3kebB1 ARG 73 HG3 -0.04 -0.01 0.03 -0.04 1.67 1.61 3kebB1 ARG 73 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.11 3kebB1 ARG 73 HD3 -0.03 -0.02 -0.00 -0.04 3.22 3.12 3kebB1 PHE 74 H -0.04 0.55 -0.14 -0.55 8.34 8.16 3kebB1 PHE 74 HA -0.10 -0.01 0.42 -0.75 4.62 4.17 3kebB1 PHE 74 HB2 -0.68 -0.06 0.11 -0.04 3.15 2.49 3kebB1 PHE 74 HB3 -0.35 0.19 0.19 -0.04 3.06 3.04 3kebB1 PHE 74 HD2 0.02 0.04 -0.09 -0.04 7.28 7.21 3kebB1 PHE 74 HE2 0.08 -0.00 -0.10 -0.04 7.38 7.31 3kebB1 PHE 74 HZ -0.08 -0.04 -0.20 -0.04 7.32 6.96 3kebB1 LEU 75 H 0.10 0.43 -0.31 -0.55 8.37 8.04 3kebB1 LEU 75 HA 0.06 -0.01 0.33 -0.75 4.35 3.98 3kebB1 LEU 75 HB2 0.07 0.09 0.12 -0.04 1.64 1.88 3kebB1 LEU 75 HB3 0.07 0.06 0.02 -0.04 1.64 1.74 3kebB1 LEU 75 HG 0.26 0.06 -0.03 -0.04 1.64 1.89 3kebB1 LEU 75 HD13 0.09 0.03 -0.11 -0.04 0.93 0.90 3kebB1 LEU 75 HD23 0.22 -0.02 -0.08 -0.04 0.89 0.97 3kebB1 ASP 76 H -0.07 0.38 -0.49 -0.55 8.40 7.68 3kebB1 ASP 76 HA -0.08 0.02 0.35 -0.75 4.63 4.17 3kebB1 ASP 76 HB2 -0.08 0.23 0.18 -0.04 2.71 3.00 3kebB1 ASP 76 HB3 -0.12 -0.05 -0.08 -0.04 2.70 2.41 3kebB1 SER 77 H -0.29 0.32 -0.31 -0.55 8.46 7.63 3kebB1 SER 77 HA -0.43 0.10 0.75 -0.75 4.49 4.16 3kebB1 SER 77 HB2 -0.96 0.07 0.01 -0.04 3.95 3.04 3kebB1 SER 77 HB3 -0.89 -0.06 0.13 -0.04 3.93 3.07 3kebB1 TRP 78 H -0.14 0.68 -0.48 -0.55 7.97 7.48 3kebB1 TRP 78 HA -0.11 0.13 0.83 -0.75 4.62 4.72 3kebB1 TRP 78 HB2 -0.14 0.05 0.14 -0.04 3.23 3.24 3kebB1 TRP 78 HB3 -0.06 -0.09 0.07 -0.04 3.23 3.10 3kebB1 TRP 78 HD1 -0.74 0.14 -0.11 -0.04 7.22 6.46 3kebB1 TRP 78 HE1 -0.47 -0.05 -0.07 -0.04 10.20 9.56 3kebB1 TRP 78 HE3 -0.04 -0.04 0.01 -0.04 7.59 7.49 3kebB1 TRP 78 HZ2 -0.05 -0.04 -0.04 -0.04 7.44 7.28 3kebB1 TRP 78 HZ3 -0.02 0.00 -0.04 -0.04 7.13 7.04 3kebB1 TRP 78 HH2 -0.02 -0.02 -0.22 -0.04 7.19 6.90 3kebB1 PRO 79 HA -0.08 0.13 0.20 -0.51 4.44 4.18 3kebB1 PRO 79 HB2 -0.32 0.01 -0.01 -0.04 2.28 1.92 3kebB1 PRO 79 HB3 -0.17 0.04 0.07 -0.04 2.02 1.92 3kebB1 PRO 79 HG2 -0.50 -0.01 0.02 -0.04 2.03 1.50 3kebB1 PRO 79 HG3 -0.22 0.03 0.02 -0.04 2.03 1.82 3kebB1 PRO 79 HD2 -0.12 0.08 0.13 -0.04 3.68 3.73 3kebB1 PRO 79 HD3 -0.24 0.21 -0.26 -0.04 3.65 3.31 3kebB1 HIS 80 H -0.04 0.04 -0.36 -0.55 8.41 7.51 3kebB1 HIS 80 HA 0.05 0.19 0.73 -0.75 4.63 4.86 3kebB1 HIS 80 HB2 0.08 -0.03 0.01 -0.04 3.26 3.28 3kebB1 HIS 80 HB3 0.05 0.01 0.14 -0.04 3.20 3.37 3kebB1 HIS 80 HD2 0.08 0.01 -0.01 -0.04 6.97 7.00 3kebB1 HIS 80 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 3kebB1 LEU 81 H 0.12 0.51 -0.20 -0.55 8.37 8.26 3kebB1 LEU 81 HA 0.08 0.13 0.28 -0.75 4.35 4.09 3kebB1 LEU 81 HB2 0.13 0.14 0.11 -0.04 1.64 1.98 3kebB1 LEU 81 HB3 0.07 -0.07 -0.19 -0.04 1.64 1.42 3kebB1 LEU 81 HG 0.11 -0.04 -0.10 -0.04 1.64 1.56 3kebB1 LEU 81 HD13 -0.08 -0.01 -0.11 -0.04 0.93 0.69 3kebB1 LEU 81 HD23 -0.00 0.01 -0.26 -0.04 0.89 0.60 3kebB1 LYS 82 H 0.06 0.65 0.30 -0.55 8.42 8.87 3kebB1 LYS 82 HA 0.05 0.09 0.63 -0.75 4.32 4.33 3kebB1 LYS 82 HB2 0.08 0.08 0.06 -0.04 1.87 2.06 3kebB1 LYS 82 HB3 0.04 0.03 0.13 -0.04 1.79 1.95 3kebB1 LYS 82 HG2 -0.04 -0.09 -0.38 -0.04 1.46 0.91 3kebB1 LYS 82 HG3 0.05 0.00 -0.02 -0.04 1.46 1.45 3kebB1 LYS 82 HD2 0.16 0.05 -0.03 -0.04 1.69 1.82 3kebB1 LYS 82 HD3 0.21 -0.01 -0.08 -0.04 1.68 1.76 3kebB1 LYS 82 HE2 0.34 0.01 -0.03 -0.04 2.99 3.28 3kebB1 LYS 82 HE3 0.18 -0.10 -0.05 -0.04 2.99 2.98 3kebB1 LEU 83 H 0.03 0.19 0.16 -0.55 8.37 8.20 3kebB1 LEU 83 HA 0.01 0.24 0.82 -0.75 4.35 4.66 3kebB1 LEU 83 HB2 0.05 0.07 0.03 -0.04 1.64 1.75 3kebB1 LEU 83 HB3 0.02 -0.08 0.14 -0.04 1.64 1.68 3kebB1 LEU 83 HG 0.01 -0.05 -0.30 -0.04 1.64 1.27 3kebB1 LEU 83 HD13 0.04 0.04 -0.09 -0.04 0.93 0.89 3kebB1 LEU 83 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.78 3kebB1 ILE 84 H -0.06 0.75 0.35 -0.55 8.25 8.74 3kebB1 ILE 84 HA -0.13 0.12 0.96 -0.75 4.18 4.37 3kebB1 ILE 84 HB -0.18 -0.04 0.11 -0.04 1.89 1.73 3kebB1 ILE 84 HG12 -0.56 0.00 -0.18 -0.04 1.49 0.70 3kebB1 ILE 84 HG13 -0.23 0.05 -0.41 -0.04 1.21 0.57 3kebB1 ILE 84 HG23 -0.34 -0.02 -0.25 -0.04 0.93 0.29 3kebB1 ILE 84 HD13 -0.64 0.01 -0.14 -0.04 0.88 0.06 3kebB1 VAL 85 H -0.06 0.78 0.27 -0.55 8.24 8.68 3kebB1 VAL 85 HA -0.05 0.29 1.07 -0.75 4.13 4.68 3kebB1 VAL 85 HB -0.02 0.05 0.19 -0.04 2.12 2.30 3kebB1 VAL 85 HG13 -0.00 -0.03 -0.20 -0.04 0.97 0.70 3kebB1 VAL 85 HG23 0.02 -0.02 -0.12 -0.04 0.95 0.79 3kebB1 ILE 86 H -0.09 0.72 0.42 -0.55 8.25 8.75 3kebB1 ILE 86 HA -0.23 0.31 1.04 -0.75 4.18 4.54 3kebB1 ILE 86 HB -0.25 -0.01 0.06 -0.04 1.89 1.65 3kebB1 ILE 86 HG12 -0.52 0.01 -0.24 -0.04 1.49 0.70 3kebB1 ILE 86 HG13 -0.31 -0.03 -0.46 -0.04 1.21 0.37 3kebB1 ILE 86 HG23 -0.88 -0.01 -0.20 -0.04 0.93 -0.20 3kebB1 ILE 86 HD13 -0.71 -0.00 -0.20 -0.04 0.88 -0.06 3kebB1 THR 87 H -0.15 0.65 0.40 -0.55 8.28 8.64 3kebB1 THR 87 HA -0.06 0.31 0.83 -0.75 4.39 4.72 3kebB1 THR 87 HB 0.01 0.14 0.09 -0.04 4.32 4.51 3kebB1 THR 87 HG23 0.00 -0.03 -0.31 -0.04 1.22 0.84 3kebB1 VAL 88 H -0.04 0.32 0.26 -0.55 8.24 8.22 3kebB1 VAL 88 HA -0.04 0.04 0.83 -0.75 4.13 4.21 3kebB1 VAL 88 HB -0.10 0.03 0.15 -0.04 2.12 2.15 3kebB1 VAL 88 HG13 0.10 0.08 0.15 -0.04 0.97 1.26 3kebB1 VAL 88 HG23 -0.40 0.03 -0.03 -0.04 0.95 0.50 3kebB1 ASP 89 H -0.04 -0.03 -0.19 -0.55 8.40 7.60 3kebB1 ASP 89 HA -0.03 0.07 0.50 -0.75 4.63 4.42 3kebB1 ASP 89 HB2 -0.01 0.03 -0.09 -0.04 2.71 2.60 3kebB1 ASP 89 HB3 0.00 -0.01 -0.02 -0.04 2.70 2.63 3kebB1 SER 90 H -0.01 0.05 0.17 -0.55 8.46 8.12 3kebB1 SER 90 HA -0.02 0.23 0.48 -0.75 4.49 4.43 3kebB1 SER 90 HB2 -0.01 0.05 0.15 -0.04 3.95 4.10 3kebB1 SER 90 HB3 -0.01 0.14 0.16 -0.04 3.93 4.17 3kebB1 PRO 91 HA -0.00 0.07 0.46 -0.51 4.44 4.46 3kebB1 PRO 91 HB2 -0.01 0.01 0.03 -0.04 2.28 2.26 3kebB1 PRO 91 HB3 -0.00 0.17 0.05 -0.04 2.02 2.19 3kebB1 PRO 91 HG2 -0.02 0.06 0.05 -0.04 2.03 2.08 3kebB1 PRO 91 HG3 -0.02 0.13 -0.01 -0.04 2.03 2.10 3kebB1 PRO 91 HD2 -0.01 0.08 0.22 -0.04 3.68 3.92 3kebB1 PRO 91 HD3 -0.02 0.17 0.19 -0.04 3.65 3.94 3kebB1 SER 92 H -0.00 0.12 -0.19 -0.55 8.46 7.84 3kebB1 SER 92 HA 0.00 0.16 0.33 -0.75 4.49 4.23 3kebB1 SER 92 HB2 0.00 -0.06 0.07 -0.04 3.95 3.92 3kebB1 SER 92 HB3 0.00 0.06 0.04 -0.04 3.93 3.99 3kebB1 SER 93 H 0.01 0.05 -0.23 -0.55 8.46 7.74 3kebB1 SER 93 HA 0.02 0.08 0.39 -0.75 4.49 4.23 3kebB1 SER 93 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 3kebB1 SER 93 HB3 0.03 0.01 0.03 -0.04 3.93 3.96 3kebB1 LEU 94 H 0.01 0.56 -0.24 -0.55 8.37 8.16 3kebB1 LEU 94 HA 0.03 -0.04 0.43 -0.75 4.35 4.03 3kebB1 LEU 94 HB2 0.01 0.13 0.10 -0.04 1.64 1.84 3kebB1 LEU 94 HB3 0.02 -0.02 -0.05 -0.04 1.64 1.55 3kebB1 LEU 94 HG -0.00 0.13 -0.24 -0.04 1.64 1.49 3kebB1 LEU 94 HD13 -0.03 0.01 -0.50 -0.04 0.93 0.37 3kebB1 LEU 94 HD23 0.01 -0.04 -0.12 -0.04 0.89 0.70 3kebB1 ALA 95 H 0.02 0.68 -0.06 -0.55 8.40 8.49 3kebB1 ALA 95 HA 0.04 0.01 0.42 -0.75 4.34 4.05 3kebB1 ALA 95 HB3 0.02 0.09 0.12 -0.04 1.41 1.60 3kebB1 ARG 96 H 0.03 0.46 -0.16 -0.55 8.46 8.24 3kebB1 ARG 96 HA 0.06 0.05 0.49 -0.75 4.34 4.18 3kebB1 ARG 96 HB2 0.02 0.04 0.11 -0.04 1.90 2.03 3kebB1 ARG 96 HB3 0.02 0.05 0.15 -0.04 1.80 1.99 3kebB1 ARG 96 HG2 0.04 -0.02 0.05 -0.04 1.67 1.70 3kebB1 ARG 96 HG3 0.02 -0.01 0.00 -0.04 1.67 1.64 3kebB1 ARG 96 HD2 -0.03 -0.00 -0.49 -0.04 3.22 2.66 3kebB1 ARG 96 HD3 -0.02 -0.00 -0.08 -0.04 3.22 3.08 3kebB1 ALA 97 H 0.04 0.58 -0.12 -0.55 8.40 8.36 3kebB1 ALA 97 HA 0.01 -0.01 0.37 -0.75 4.34 3.95 3kebB1 ALA 97 HB3 0.12 0.03 0.07 -0.04 1.41 1.59 3kebB1 ARG 98 H 0.06 0.51 -0.24 -0.55 8.46 8.24 3kebB1 ARG 98 HA 0.07 -0.02 0.25 -0.75 4.34 3.87 3kebB1 ARG 98 HB2 0.05 0.01 0.08 -0.04 1.90 2.01 3kebB1 ARG 98 HB3 0.06 0.15 0.13 -0.04 1.80 2.10 3kebB1 ARG 98 HG2 0.07 -0.04 -0.40 -0.04 1.67 1.26 3kebB1 ARG 98 HG3 0.05 0.06 -0.12 -0.04 1.67 1.61 3kebB1 ARG 98 HD2 0.05 -0.03 -0.06 -0.04 3.22 3.14 3kebB1 ARG 98 HD3 0.05 0.06 -0.09 -0.04 3.22 3.20 3kebB1 HIS 99 H 0.12 0.40 -0.19 -0.55 8.41 8.19 3kebB1 HIS 99 HA -0.00 0.04 0.59 -0.75 4.63 4.50 3kebB1 HIS 99 HB2 -0.00 -0.01 0.11 -0.04 3.26 3.31 3kebB1 HIS 99 HB3 -0.02 0.10 0.18 -0.04 3.20 3.41 3kebB1 HIS 99 HD2 -0.00 -0.01 0.04 -0.04 6.97 6.95 3kebB1 HIS 99 HE1 -0.02 -0.03 -0.04 -0.04 7.75 7.62 3kebB1 GLU 100 H -0.06 0.73 0.05 -0.55 8.60 8.77 3kebB1 GLU 100 HA -0.34 0.00 0.36 -0.75 4.29 3.56 3kebB1 GLU 100 HB2 -0.17 -0.00 0.09 -0.04 2.09 1.96 3kebB1 GLU 100 HB3 -0.46 -0.01 0.12 -0.04 1.99 1.60 3kebB1 GLU 100 HG2 -0.66 0.02 -0.14 -0.04 2.34 1.52 3kebB1 GLU 100 HG3 -0.23 -0.03 0.04 -0.04 2.34 2.08 3kebB1 HIS 101 H -0.06 0.71 -0.17 -0.55 8.41 8.34 3kebB1 HIS 101 HA -0.03 0.17 0.70 -0.75 4.63 4.71 3kebB1 HIS 101 HB2 0.00 0.09 0.00 -0.04 3.26 3.32 3kebB1 HIS 101 HB3 -0.00 -0.06 0.11 -0.04 3.20 3.20 3kebB1 HIS 101 HD2 0.02 -0.05 0.01 -0.04 6.97 6.90 3kebB1 HIS 101 HE1 0.01 -0.03 -0.05 -0.04 7.75 7.63 3kebB1 GLY 102 H -0.02 0.27 -0.33 -0.55 8.43 7.80 3kebB1 GLY 102 HA2 0.01 0.03 0.35 -0.51 4.01 3.89 3kebB1 GLY 102 HA3 0.01 0.00 0.43 -0.51 4.01 3.94 3kebB1 LEU 103 H 0.04 0.46 0.09 -0.55 8.37 8.42 3kebB1 LEU 103 HA 0.03 0.17 0.76 -0.75 4.35 4.55 3kebB1 LEU 103 HB2 0.05 -0.02 0.12 -0.04 1.64 1.75 3kebB1 LEU 103 HB3 0.04 -0.09 0.07 -0.04 1.64 1.62 3kebB1 LEU 103 HG 0.09 0.02 -0.51 -0.04 1.64 1.20 3kebB1 LEU 103 HD13 0.07 -0.03 -0.18 -0.04 0.93 0.75 3kebB1 LEU 103 HD23 0.03 0.04 -0.18 -0.04 0.89 0.75 3kebB1 PRO 104 HA 0.04 0.06 0.10 -0.51 4.44 4.13 3kebB1 PRO 104 HB2 0.02 0.05 -0.05 -0.04 2.28 2.26 3kebB1 PRO 104 HB3 0.03 0.01 0.05 -0.04 2.02 2.07 3kebB1 PRO 104 HG2 0.02 -0.00 0.04 -0.04 2.03 2.04 3kebB1 PRO 104 HG3 0.02 0.06 0.01 -0.04 2.03 2.07 3kebB1 PRO 104 HD2 0.02 0.16 0.04 -0.04 3.68 3.86 3kebB1 PRO 104 HD3 0.02 0.11 -0.32 -0.04 3.65 3.42 3kebB1 ASN 105 H 0.03 0.04 -0.14 -0.55 8.53 7.91 3kebB1 ASN 105 HA 0.04 0.31 1.06 -0.75 4.76 5.41 3kebB1 ASN 105 HB2 0.02 -0.02 -0.00 -0.04 2.88 2.84 3kebB1 ASN 105 HB3 0.03 0.03 0.05 -0.04 2.79 2.87 3kebB1 ASN 105 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 3kebB1 ASN 105 HD22 0.01 0.00 -0.02 -0.04 7.74 7.69 3kebB1 ILE 106 H 0.03 0.07 -0.09 -0.55 8.25 7.72 3kebB1 ILE 106 HA 0.03 0.00 0.41 -0.75 4.18 3.86 3kebB1 ILE 106 HB 0.03 0.00 -0.02 -0.04 1.89 1.86 3kebB1 ILE 106 HG12 0.03 0.00 -0.03 -0.04 1.49 1.44 3kebB1 ILE 106 HG13 0.03 0.00 -0.01 -0.04 1.21 1.18 3kebB1 ILE 106 HG23 0.01 0.02 -0.24 -0.04 0.93 0.69 3kebB1 ILE 106 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 3kebB1 ALA 107 H 0.01 0.59 0.38 -0.55 8.40 8.83 3kebB1 ALA 107 HA 0.08 0.09 0.74 -0.75 4.34 4.49 3kebB1 ALA 107 HB3 0.06 0.01 0.11 -0.04 1.41 1.54 3kebB1 LEU 108 H 0.04 0.17 0.13 -0.55 8.37 8.16 3kebB1 LEU 108 HA -0.02 0.25 0.93 -0.75 4.35 4.75 3kebB1 LEU 108 HB2 0.02 -0.09 0.13 -0.04 1.64 1.67 3kebB1 LEU 108 HB3 0.01 -0.04 -0.04 -0.04 1.64 1.53 3kebB1 LEU 108 HG 0.03 0.08 -0.34 -0.04 1.64 1.37 3kebB1 LEU 108 HD13 0.04 0.01 -0.04 -0.04 0.93 0.90 3kebB1 LEU 108 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.81 3kebB1 LEU 109 H -0.09 0.82 0.31 -0.55 8.37 8.86 3kebB1 LEU 109 HA -0.04 0.17 0.91 -0.75 4.35 4.64 3kebB1 LEU 109 HB2 -0.27 -0.01 -0.00 -0.04 1.64 1.32 3kebB1 LEU 109 HB3 -0.18 0.02 -0.10 -0.04 1.64 1.34 3kebB1 LEU 109 HG -0.08 -0.01 -0.35 -0.04 1.64 1.16 3kebB1 LEU 109 HD13 -0.10 0.02 -0.26 -0.04 0.93 0.56 3kebB1 LEU 109 HD23 0.15 0.02 -0.35 -0.04 0.89 0.67 3kebB1 SER 110 H -0.07 0.80 0.38 -0.55 8.46 9.02 3kebB1 SER 110 HA -0.10 0.28 0.95 -0.75 4.49 4.86 3kebB1 SER 110 HB2 -0.04 -0.01 -0.07 -0.04 3.95 3.79 3kebB1 SER 110 HB3 -0.04 0.04 0.18 -0.04 3.93 4.07 3kebB1 THR 111 H -0.10 0.52 0.33 -0.55 8.28 8.48 3kebB1 THR 111 HA -0.12 0.11 0.65 -0.75 4.39 4.28 3kebB1 THR 111 HB 0.15 -0.06 0.20 -0.04 4.32 4.57 3kebB1 THR 111 HG23 -0.39 0.03 -0.12 -0.04 1.22 0.70 3kebB1 LEU 112 H -0.03 0.08 -0.37 -0.55 8.37 7.50 3kebB1 LEU 112 HA -0.01 0.10 0.07 -0.75 4.35 3.76 3kebB1 LEU 112 HB2 -0.02 0.01 0.06 -0.04 1.64 1.65 3kebB1 LEU 112 HB3 -0.02 -0.01 0.04 -0.04 1.64 1.61 3kebB1 LEU 112 HG -0.01 0.04 -0.31 -0.04 1.64 1.32 3kebB1 LEU 112 HD13 -0.02 -0.02 -0.00 -0.04 0.93 0.85 3kebB1 LEU 112 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.77 3kebB1 ARG 113 H 0.00 0.00 -0.38 -0.55 8.46 7.53 3kebB1 ARG 113 HA 0.01 0.09 0.19 -0.75 4.34 3.86 3kebB1 ARG 113 HB2 0.03 0.02 0.03 -0.04 1.90 1.94 3kebB1 ARG 113 HB3 0.02 0.01 0.05 -0.04 1.80 1.85 3kebB1 ARG 113 HG2 0.01 0.00 -0.04 -0.04 1.67 1.60 3kebB1 ARG 113 HG3 0.01 -0.04 -0.06 -0.04 1.67 1.53 3kebB1 ARG 113 HD2 0.02 0.02 -0.08 -0.04 3.22 3.14 3kebB1 ARG 113 HD3 0.03 0.05 -0.05 -0.04 3.22 3.21 3kebB1 ARG 115 HA -0.27 0.02 0.29 -0.75 4.34 3.62 3kebB1 ARG 115 HB2 -0.12 0.01 0.01 -0.04 1.90 1.76 3kebB1 ARG 115 HB3 -0.24 -0.11 0.13 -0.04 1.80 1.54 3kebB1 ARG 115 HG2 -0.63 0.07 0.06 -0.04 1.67 1.14 3kebB1 ARG 115 HG3 -0.26 0.06 0.05 -0.04 1.67 1.48 3kebB1 ARG 115 HD2 -0.10 -0.01 0.01 -0.04 3.22 3.08 3kebB1 ARG 115 HD3 -0.12 -0.04 -0.00 -0.04 3.22 3.02 3kebB1 ASP 116 H 0.09 0.34 -0.19 -0.55 8.40 8.09 3kebB1 ASP 116 HA 0.07 0.00 0.44 -0.75 4.63 4.39 3kebB1 ASP 116 HB2 0.10 0.00 -0.05 -0.04 2.71 2.72 3kebB1 ASP 116 HB3 0.07 0.00 0.04 -0.04 2.70 2.77 3kebB1 PHE 117 H 0.32 0.21 -0.10 -0.55 8.34 8.21 3kebB1 PHE 117 HA 0.18 0.15 0.40 -0.75 4.62 4.60 3kebB1 PHE 117 HB2 0.05 0.04 0.06 -0.04 3.15 3.26 3kebB1 PHE 117 HB3 0.11 -0.01 0.02 -0.04 3.06 3.13 3kebB1 PHE 117 HD2 -0.20 -0.01 -0.18 -0.04 7.28 6.84 3kebB1 PHE 117 HE2 -0.76 0.04 -0.18 -0.04 7.38 6.44 3kebB1 PHE 117 HZ -0.55 0.02 -0.17 -0.04 7.32 6.57 3kebB1 HIS 118 H 0.58 0.09 -0.47 -0.55 8.41 8.07 3kebB1 HIS 118 HA -0.01 0.07 0.05 -0.75 4.63 3.99 3kebB1 HIS 118 HB2 0.05 0.19 0.06 -0.04 3.26 3.52 3kebB1 HIS 118 HB3 0.04 -0.04 -0.19 -0.04 3.20 2.97 3kebB1 HIS 118 HD2 0.06 0.17 -0.32 -0.04 6.97 6.84 3kebB1 HIS 118 HE1 0.04 -0.00 0.00 -0.04 7.75 7.74 3kebB1 LYS 119 H 0.10 0.43 -0.20 -0.55 8.42 8.20 3kebB1 LYS 119 HA 0.02 0.00 0.54 -0.75 4.32 4.13 3kebB1 LYS 119 HB2 0.03 0.00 0.06 -0.04 1.87 1.91 3kebB1 LYS 119 HB3 0.03 0.00 0.08 -0.04 1.79 1.86 3kebB1 LYS 119 HG2 -0.00 0.02 -0.14 -0.04 1.46 1.29 3kebB1 LYS 119 HG3 -0.00 -0.07 -0.01 -0.04 1.46 1.34 3kebB1 LYS 119 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 3kebB1 LYS 119 HD3 0.00 0.00 -0.04 -0.04 1.68 1.61 3kebB1 LYS 119 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 3kebB1 LYS 119 HE3 -0.01 -0.04 -0.08 -0.04 2.99 2.82 3kebB1 ARG 120 H 0.02 0.45 -0.15 -0.55 8.46 8.23 3kebB1 ARG 120 HA -0.04 0.03 0.51 -0.75 4.34 4.08 3kebB1 ARG 120 HB2 0.09 0.07 0.11 -0.04 1.90 2.12 3kebB1 ARG 120 HB3 0.01 0.01 0.05 -0.04 1.80 1.82 3kebB1 ARG 120 HG2 0.01 -0.03 0.05 -0.04 1.67 1.66 3kebB1 ARG 120 HG3 0.03 -0.06 0.05 -0.04 1.67 1.66 3kebB1 ARG 120 HD2 0.06 -0.07 -0.03 -0.04 3.22 3.14 3kebB1 ARG 120 HD3 0.11 -0.02 -0.18 -0.04 3.22 3.09 3kebB1 TYR 121 H -0.10 0.32 -0.37 -0.55 8.29 7.59 3kebB1 TYR 121 HA -0.16 0.21 0.78 -0.75 4.56 4.63 3kebB1 TYR 121 HB2 -0.95 0.06 -0.05 -0.04 3.06 2.07 3kebB1 TYR 121 HB3 -0.25 -0.04 -0.02 -0.04 2.98 2.62 3kebB1 TYR 121 HD2 -0.24 -0.03 -0.13 -0.04 7.15 6.71 3kebB1 TYR 121 HE2 0.17 0.03 -0.17 -0.04 6.85 6.84 3kebB1 GLY 122 H -0.02 0.14 -0.44 -0.55 8.43 7.57 3kebB1 GLY 122 HA2 0.00 0.02 0.11 -0.51 4.01 3.63 3kebB1 GLY 122 HA3 0.07 0.00 -0.26 -0.51 4.01 3.31 3kebB1 VAL 123 H 0.01 0.55 -0.02 -0.55 8.24 8.23 3kebB1 VAL 123 HA -0.06 0.23 0.78 -0.75 4.13 4.33 3kebB1 VAL 123 HB 0.01 -0.05 0.13 -0.04 2.12 2.17 3kebB1 VAL 123 HG13 0.04 0.05 -0.34 -0.04 0.97 0.68 3kebB1 VAL 123 HG23 -0.02 -0.03 -0.15 -0.04 0.95 0.70 3kebB1 LEU 124 H 0.03 0.41 -0.03 -0.55 8.37 8.24 3kebB1 LEU 124 HA 0.20 0.16 0.58 -0.75 4.35 4.54 3kebB1 LEU 124 HB2 0.10 -0.13 -0.23 -0.04 1.64 1.34 3kebB1 LEU 124 HB3 0.03 0.04 0.08 -0.04 1.64 1.74 3kebB1 LEU 124 HG 0.02 -0.03 -0.63 -0.04 1.64 0.96 3kebB1 LEU 124 HD13 -0.01 0.02 -0.06 -0.04 0.93 0.84 3kebB1 LEU 124 HD23 -0.00 -0.02 -0.12 -0.04 0.89 0.70 3kebB1 ILE 125 H 0.12 0.43 0.27 -0.55 8.25 8.52 3kebB1 ILE 125 HA 0.00 0.31 0.86 -0.75 4.18 4.60 3kebB1 ILE 125 HB 0.08 0.13 0.08 -0.04 1.89 2.14 3kebB1 ILE 125 HG12 0.02 0.12 -0.18 -0.04 1.49 1.41 3kebB1 ILE 125 HG13 0.05 -0.00 -0.24 -0.04 1.21 0.98 3kebB1 ILE 125 HG23 -0.00 -0.03 -0.21 -0.04 0.93 0.65 3kebB1 ILE 125 HD13 -0.00 -0.03 -0.20 -0.04 0.88 0.61 3kebB1 THR 126 H -0.01 0.24 0.12 -0.55 8.28 8.08 3kebB1 THR 126 HA 0.02 0.16 1.10 -0.75 4.39 4.91 3kebB1 THR 126 HB 0.01 -0.00 0.12 -0.04 4.32 4.40 3kebB1 THR 126 HG23 -0.01 0.01 -0.17 -0.04 1.22 1.01 3kebB1 GLU 127 H 0.02 0.16 0.00 -0.55 8.60 8.23 3kebB1 GLU 127 HA 0.07 0.14 0.64 -0.75 4.29 4.38 3kebB1 GLU 127 HB2 0.03 -0.04 0.10 -0.04 2.09 2.14 3kebB1 GLU 127 HB3 0.06 0.09 0.01 -0.04 1.99 2.12 3kebB1 GLU 127 HG2 0.13 0.13 0.05 -0.04 2.34 2.61 3kebB1 GLU 127 HG3 0.09 -0.05 0.09 -0.04 2.34 2.43 3kebB1 TYR 128 H 0.20 0.15 0.19 -0.55 8.29 8.28 3kebB1 TYR 128 HA 0.04 -0.04 0.49 -0.75 4.56 4.29 3kebB1 TYR 128 HB2 0.03 0.03 0.15 -0.04 3.06 3.23 3kebB1 TYR 128 HB3 0.04 0.01 0.15 -0.04 2.98 3.14 3kebB1 TYR 128 HD2 0.04 0.00 -0.07 -0.04 7.15 7.09 3kebB1 TYR 128 HE2 0.04 0.00 -0.02 -0.04 6.85 6.83 3kebB1 PRO 129 HA -0.63 0.01 0.37 -0.51 4.44 3.68 3kebB1 PRO 129 HB2 -0.32 0.03 0.12 -0.04 2.28 2.08 3kebB1 PRO 129 HB3 -1.25 0.01 0.09 -0.04 2.02 0.83 3kebB1 PRO 129 HG2 -0.12 0.04 -0.06 -0.04 2.03 1.85 3kebB1 PRO 129 HG3 -0.16 0.01 0.04 -0.04 2.03 1.88 3kebB1 PRO 129 HD2 -0.13 0.14 0.31 -0.04 3.68 3.96 3kebB1 PRO 129 HD3 -0.37 0.11 0.07 -0.04 3.65 3.41 3kebB1 LEU 130 H -0.14 0.48 0.04 -0.55 8.37 8.21 3kebB1 LEU 130 HA -0.15 0.20 0.79 -0.75 4.35 4.44 3kebB1 LEU 130 HB2 -0.18 0.09 -0.01 -0.04 1.64 1.49 3kebB1 LEU 130 HB3 -0.24 -0.03 0.09 -0.04 1.64 1.42 3kebB1 LEU 130 HG -0.68 -0.04 -0.20 -0.04 1.64 0.69 3kebB1 LEU 130 HD13 -0.61 0.00 -0.11 -0.04 0.93 0.17 3kebB1 LEU 130 HD23 -1.22 0.02 -0.09 -0.04 0.89 -0.44 3kebB1 SER 131 H 0.04 -0.02 -0.44 -0.55 8.46 7.50 3kebB1 SER 131 HA 0.05 -0.02 -0.13 -0.75 4.49 3.64 3kebB1 SER 131 HB2 0.07 -0.07 -0.44 -0.04 3.95 3.48 3kebB1 SER 131 HB3 0.08 -0.04 -0.08 -0.04 3.93 3.84 3kebB1 GLY 132 H 0.05 0.72 0.37 -0.55 8.43 9.03 3kebB1 GLY 132 HA2 -0.06 -0.04 0.41 -0.51 4.01 3.80 3kebB1 GLY 132 HA3 -0.04 0.05 0.52 -0.51 4.01 4.03 3kebB1 TYR 133 H 0.28 0.56 -0.24 -0.55 8.29 8.33 3kebB1 TYR 133 HA 0.09 0.00 0.69 -0.75 4.56 4.59 3kebB1 TYR 133 HB2 -0.04 0.13 0.05 -0.04 3.06 3.16 3kebB1 TYR 133 HB3 -0.02 0.06 -0.06 -0.04 2.98 2.92 3kebB1 TYR 133 HD2 -0.04 0.12 -0.03 -0.04 7.15 7.15 3kebB1 TYR 133 HE2 -0.04 -0.02 -0.08 -0.04 6.85 6.67 3kebB1 THR 134 H 0.13 0.06 0.21 -0.55 8.28 8.13 3kebB1 THR 134 HA 0.03 0.20 0.73 -0.75 4.39 4.58 3kebB1 THR 134 HB -0.00 0.08 -0.09 -0.04 4.32 4.27 3kebB1 THR 134 HG23 -0.43 -0.04 -0.10 -0.04 1.22 0.61 3kebB1 SER 135 H 0.05 0.80 0.24 -0.55 8.46 9.00 3kebB1 SER 135 HA 0.03 0.00 0.26 -0.75 4.49 4.02 3kebB1 SER 135 HB2 0.02 0.02 -0.09 -0.04 3.95 3.85 3kebB1 SER 135 HB3 -0.05 -0.01 -0.04 -0.04 3.93 3.79 3kebB1 PRO 136 HA 0.12 0.24 0.36 -0.51 4.44 4.65 3kebB1 PRO 136 HB2 0.09 -0.05 -0.01 -0.04 2.28 2.27 3kebB1 PRO 136 HB3 0.08 -0.05 0.16 -0.04 2.02 2.17 3kebB1 PRO 136 HG2 0.06 0.02 0.05 -0.04 2.03 2.12 3kebB1 PRO 136 HG3 0.04 -0.05 0.08 -0.04 2.03 2.06 3kebB1 PRO 136 HD2 0.04 0.11 0.12 -0.04 3.68 3.91 3kebB1 PRO 136 HD3 0.02 0.14 0.10 -0.04 3.65 3.87 3kebB1 ALA 137 H 0.23 0.46 0.43 -0.55 8.40 8.97 3kebB1 ALA 137 HA 0.20 0.12 0.88 -0.75 4.34 4.78 3kebB1 ALA 137 HB3 0.04 0.03 -0.12 -0.04 1.41 1.31 3kebB1 ILE 138 H -0.05 0.66 0.39 -0.55 8.25 8.71 3kebB1 ILE 138 HA -0.27 0.33 1.02 -0.75 4.18 4.51 3kebB1 ILE 138 HB -2.18 -0.04 -0.08 -0.04 1.89 -0.45 3kebB1 ILE 138 HG12 -0.19 -0.02 -0.24 -0.04 1.49 1.00 3kebB1 ILE 138 HG13 -0.30 0.13 -0.02 -0.04 1.21 0.98 3kebB1 ILE 138 HG23 -0.27 -0.01 -0.01 -0.04 0.93 0.61 3kebB1 ILE 138 HD13 -0.36 -0.03 -0.12 -0.04 0.88 0.33 3kebB1 ILE 139 H -0.05 0.73 0.32 -0.55 8.25 8.70 3kebB1 ILE 139 HA -0.01 0.23 1.02 -0.75 4.18 4.67 3kebB1 ILE 139 HB 0.04 -0.07 0.09 -0.04 1.89 1.91 3kebB1 ILE 139 HG12 -0.20 0.08 -0.06 -0.04 1.49 1.27 3kebB1 ILE 139 HG13 0.09 -0.14 -0.50 -0.04 1.21 0.62 3kebB1 ILE 139 HG23 -0.05 0.00 -0.22 -0.04 0.93 0.62 3kebB1 ILE 139 HD13 0.10 0.02 -0.09 -0.04 0.88 0.87 3kebB1 LEU 140 H 0.08 0.62 0.29 -0.55 8.37 8.82 3kebB1 LEU 140 HA 0.02 0.26 1.01 -0.75 4.35 4.88 3kebB1 LEU 140 HB2 0.03 -0.04 0.05 -0.04 1.64 1.64 3kebB1 LEU 140 HB3 0.12 -0.10 0.20 -0.04 1.64 1.82 3kebB1 LEU 140 HG -0.03 -0.03 -0.30 -0.04 1.64 1.24 3kebB1 LEU 140 HD13 -0.07 0.05 -0.05 -0.04 0.93 0.82 3kebB1 LEU 140 HD23 -0.10 -0.01 -0.11 -0.04 0.89 0.63 3kebB1 ALA 141 H 0.02 0.80 0.40 -0.55 8.40 9.08 3kebB1 ALA 141 HA 0.11 0.24 0.99 -0.75 4.34 4.93 3kebB1 ALA 141 HB3 0.04 -0.02 -0.22 -0.04 1.41 1.17 3kebB1 ASP 142 H 0.13 0.44 0.24 -0.55 8.40 8.67 3kebB1 ASP 142 HA -0.03 0.17 0.71 -0.75 4.63 4.73 3kebB1 ASP 142 HB2 0.00 -0.05 0.20 -0.04 2.71 2.83 3kebB1 ASP 142 HB3 -0.11 0.09 0.08 -0.04 2.70 2.72 3kebB1 ALA 143 H 0.02 0.17 0.08 -0.55 8.40 8.13 3kebB1 ALA 143 HA 0.05 0.42 0.28 -0.75 4.34 4.34 3kebB1 ALA 143 HB3 0.05 0.00 -0.07 -0.04 1.41 1.36 3kebB1 ALA 144 H 0.05 0.01 -0.27 -0.55 8.40 7.64 3kebB1 ALA 144 HA 0.07 0.18 0.68 -0.75 4.34 4.52 3kebB1 ALA 144 HB3 0.07 -0.00 0.05 -0.04 1.41 1.50 3kebB1 ASN 145 H 0.05 0.42 -0.65 -0.55 8.53 7.80 3kebB1 ASN 145 HA 0.05 0.14 0.16 -0.75 4.76 4.35 3kebB1 ASN 145 HB2 0.14 0.16 0.11 -0.04 2.88 3.25 3kebB1 ASN 145 HB3 0.09 -0.10 0.20 -0.04 2.79 2.94 3kebB1 ASN 145 HD21 0.03 0.03 -0.16 -0.04 7.03 6.89 3kebB1 ASN 145 HD22 0.04 -0.02 -0.15 -0.04 7.74 7.57 3kebB1 VAL 146 H -0.03 -0.07 -0.22 -0.55 8.24 7.37 3kebB1 VAL 146 HA -0.34 0.33 0.72 -0.75 4.13 4.08 3kebB1 VAL 146 HB -0.15 -0.15 0.01 -0.04 2.12 1.78 3kebB1 VAL 146 HG13 -0.36 0.03 -0.20 -0.04 0.97 0.40 3kebB1 VAL 146 HG23 -0.81 0.04 -0.20 -0.04 0.95 -0.06 3kebB1 VAL 147 H -0.19 0.87 0.21 -0.55 8.24 8.58 3kebB1 VAL 147 HA -0.01 0.17 0.64 -0.75 4.13 4.17 3kebB1 VAL 147 HB -0.16 0.07 -0.03 -0.04 2.12 1.96 3kebB1 VAL 147 HG13 -0.14 -0.01 -0.48 -0.04 0.97 0.30 3kebB1 VAL 147 HG23 -0.12 0.02 -0.23 -0.04 0.95 0.58 3kebB1 HIS 148 H 0.15 0.72 0.41 -0.55 8.41 9.15 3kebB1 HIS 148 HA -0.04 0.12 0.94 -0.75 4.63 4.91 3kebB1 HIS 148 HB2 -0.02 0.04 -0.01 -0.04 3.26 3.23 3kebB1 HIS 148 HB3 -0.01 -0.02 0.01 -0.04 3.20 3.14 3kebB1 HIS 148 HD2 -0.05 0.18 -0.04 -0.04 6.97 7.02 3kebB1 HIS 148 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.66 3kebB1 TYR 149 H 0.09 0.39 0.22 -0.55 8.29 8.43 3kebB1 TYR 149 HA -0.02 0.10 0.57 -0.75 4.56 4.45 3kebB1 TYR 149 HB2 -0.01 0.13 -0.08 -0.04 3.06 3.06 3kebB1 TYR 149 HB3 -0.04 -0.10 -0.01 -0.04 2.98 2.79 3kebB1 TYR 149 HD2 -0.05 0.00 -0.18 -0.04 7.15 6.88 3kebB1 TYR 149 HE2 -0.06 -0.04 -0.11 -0.04 6.85 6.60 3kebB1 SER 150 H -0.65 0.28 0.19 -0.55 8.46 7.73 3kebB1 SER 150 HA -0.13 0.27 0.88 -0.75 4.49 4.75 3kebB1 SER 150 HB2 -0.41 0.08 0.10 -0.04 3.95 3.68 3kebB1 SER 150 HB3 -0.30 -0.05 -0.11 -0.04 3.93 3.42 3kebB1 GLU 151 H 0.10 0.65 0.32 -0.55 8.60 9.13 3kebB1 GLU 151 HA -0.02 0.12 0.64 -0.75 4.29 4.27 3kebB1 GLU 151 HB2 -0.11 0.04 -0.08 -0.04 2.09 1.89 3kebB1 GLU 151 HB3 0.13 -0.11 0.06 -0.04 1.99 2.04 3kebB1 GLU 151 HG2 0.11 0.15 -0.36 -0.04 2.34 2.20 3kebB1 GLU 151 HG3 0.07 0.06 0.06 -0.04 2.34 2.49 3kebB1 ARG 152 H -0.28 0.19 0.12 -0.55 8.46 7.94 3kebB1 ARG 152 HA -0.26 0.19 0.92 -0.75 4.34 4.43 3kebB1 ARG 152 HB2 -1.11 -0.07 0.09 -0.04 1.90 0.77 3kebB1 ARG 152 HB3 -0.80 0.14 -0.05 -0.04 1.80 1.04 3kebB1 ARG 152 HG2 -0.98 0.06 -0.07 -0.04 1.67 0.63 3kebB1 ARG 152 HG3 -2.52 -0.11 -0.11 -0.04 1.67 -1.11 3kebB1 ARG 152 HD2 -1.02 -0.02 -0.07 -0.04 3.22 2.07 3kebB1 ARG 152 HD3 -0.96 0.26 -0.03 -0.04 3.22 2.44 3kebB1 LEU 153 H 0.10 0.48 0.11 -0.55 8.37 8.51 3kebB1 LEU 153 HA 0.11 -0.04 0.58 -0.75 4.35 4.24 3kebB1 LEU 153 HB2 0.06 0.07 0.02 -0.04 1.64 1.75 3kebB1 LEU 153 HB3 0.04 0.04 -0.05 -0.04 1.64 1.62 3kebB1 LEU 153 HG 0.05 0.01 -0.17 -0.04 1.64 1.48 3kebB1 LEU 153 HD13 -0.21 -0.01 -0.03 -0.04 0.93 0.64 3kebB1 LEU 153 HD23 -0.14 -0.05 -0.33 -0.04 0.89 0.32 3kebB1 ALA 154 H 0.12 0.08 0.20 -0.55 8.40 8.25 3kebB1 ALA 154 HA 0.10 0.35 0.80 -0.75 4.34 4.84 3kebB1 ALA 154 HB3 -0.00 -0.00 0.13 -0.04 1.41 1.49 3kebB1 ASN 155 H 0.05 0.15 0.01 -0.55 8.53 8.20 3kebB1 ASN 155 HA 0.06 0.26 0.86 -0.75 4.76 5.19 3kebB1 ASN 155 HB2 0.01 0.09 -0.06 -0.04 2.88 2.88 3kebB1 ASN 155 HB3 0.00 -0.09 0.10 -0.04 2.79 2.75 3kebB1 ASN 155 HD21 -0.00 0.01 0.00 -0.04 7.03 7.00 3kebB1 ASN 155 HD22 -0.01 0.06 0.03 -0.04 7.74 7.78 3kebB1 THR 156 H 0.12 0.80 0.31 -0.55 8.28 8.96 3kebB1 THR 156 HA 0.07 0.12 0.41 -0.75 4.39 4.24 3kebB1 THR 156 HB 0.24 -0.12 0.06 -0.04 4.32 4.46 3kebB1 THR 156 HG23 0.09 0.07 -0.07 -0.04 1.22 1.27 3kebB1 ARG 157 H 0.04 0.07 -0.22 -0.55 8.46 7.79 3kebB1 ARG 157 HA -0.06 0.33 1.03 -0.75 4.34 4.88 3kebB1 ARG 157 HB2 -0.06 -0.01 0.05 -0.04 1.90 1.83 3kebB1 ARG 157 HB3 -0.13 0.01 0.13 -0.04 1.80 1.77 3kebB1 ARG 157 HG2 -0.29 0.07 -0.09 -0.04 1.67 1.32 3kebB1 ARG 157 HG3 -0.19 -0.11 -0.13 -0.04 1.67 1.20 3kebB1 ARG 157 HD2 -0.16 0.04 0.00 -0.04 3.22 3.06 3kebB1 ARG 157 HD3 -0.35 -0.05 -0.04 -0.04 3.22 2.74 3kebB1 ASP 158 H -0.03 0.32 -0.20 -0.55 8.40 7.95 3kebB1 ASP 158 HA -0.13 0.07 0.63 -0.75 4.63 4.44 3kebB1 ASP 158 HB2 -0.03 0.08 0.08 -0.04 2.71 2.81 3kebB1 ASP 158 HB3 -0.03 0.14 0.05 -0.04 2.70 2.82 3kebB1 PHE 159 H -0.02 0.12 0.18 -0.55 8.34 8.06 3kebB1 PHE 159 HA -0.25 0.12 0.83 -0.75 4.62 4.58 3kebB1 PHE 159 HB2 0.02 -0.02 0.13 -0.04 3.15 3.24 3kebB1 PHE 159 HB3 0.12 0.06 0.10 -0.04 3.06 3.29 3kebB1 PHE 159 HD2 0.02 0.06 -0.06 -0.04 7.28 7.26 3kebB1 PHE 159 HE2 0.01 -0.04 -0.09 -0.04 7.38 7.22 3kebB1 PHE 159 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.21 3kebB1 PHE 160 H -0.59 0.10 0.06 -0.55 8.34 7.36 3kebB1 PHE 160 HA -0.15 0.11 0.48 -0.75 4.62 4.31 3kebB1 PHE 160 HB2 -1.33 -0.03 -0.08 -0.04 3.15 1.67 3kebB1 PHE 160 HB3 -0.40 0.00 -0.05 -0.04 3.06 2.58 3kebB1 PHE 160 HD2 -0.07 -0.00 -0.08 -0.04 7.28 7.08 3kebB1 PHE 160 HE2 0.03 0.01 -0.19 -0.04 7.38 7.19 3kebB1 PHE 160 HZ 0.03 0.12 -0.08 -0.04 7.32 7.35 3kebB1 ASP 161 H 0.02 0.20 0.03 -0.55 8.40 8.10 3kebB1 ASP 161 HA -0.04 0.14 0.55 -0.75 4.63 4.53 3kebB1 ASP 161 HB2 0.07 0.11 0.12 -0.04 2.71 2.97 3kebB1 ASP 161 HB3 0.09 0.03 0.21 -0.04 2.70 2.98 3kebB1 PHE 162 H -0.15 0.48 0.06 -0.55 8.34 8.17 3kebB1 PHE 162 HA -0.50 0.07 0.23 -0.75 4.62 3.66 3kebB1 PHE 162 HB2 -0.09 0.01 0.08 -0.04 3.15 3.11 3kebB1 PHE 162 HB3 -0.49 0.06 -0.01 -0.04 3.06 2.58 3kebB1 PHE 162 HD2 -0.69 0.01 -0.03 -0.04 7.28 6.53 3kebB1 PHE 162 HE2 -0.22 0.00 -0.04 -0.04 7.38 7.07 3kebB1 PHE 162 HZ 0.06 0.01 -0.07 -0.04 7.32 7.28 3kebB1 ASP 163 H 0.09 0.12 -0.15 -0.55 8.40 7.91 3kebB1 ASP 163 HA 0.14 0.11 0.42 -0.75 4.63 4.55 3kebB1 ASP 163 HB2 0.06 -0.04 0.05 -0.04 2.71 2.74 3kebB1 ASP 163 HB3 0.07 0.07 -0.05 -0.04 2.70 2.74 3kebB1 ALA 164 H -0.04 0.12 -0.31 -0.55 8.40 7.62 3kebB1 ALA 164 HA -0.02 0.08 0.47 -0.75 4.34 4.12 3kebB1 ALA 164 HB3 -0.04 0.05 0.07 -0.04 1.41 1.45 3kebB1 ILE 165 H -0.30 0.30 -0.22 -0.55 8.25 7.48 3kebB1 ILE 165 HA -0.43 0.07 0.44 -0.75 4.18 3.51 3kebB1 ILE 165 HB -0.30 0.07 0.08 -0.04 1.89 1.70 3kebB1 ILE 165 HG12 -1.09 -0.01 -0.10 -0.04 1.49 0.26 3kebB1 ILE 165 HG13 -0.91 0.09 -0.04 -0.04 1.21 0.31 3kebB1 ILE 165 HG23 -0.13 0.00 -0.14 -0.04 0.93 0.62 3kebB1 ILE 165 HD13 -0.34 -0.02 -0.18 -0.04 0.88 0.29 3kebB1 GLU 166 H 0.10 0.72 -0.02 -0.55 8.60 8.85 3kebB1 GLU 166 HA 0.10 0.04 0.37 -0.75 4.29 4.05 3kebB1 GLU 166 HB2 0.59 0.01 0.06 -0.04 2.09 2.71 3kebB1 GLU 166 HB3 0.25 0.06 0.16 -0.04 1.99 2.41 3kebB1 GLU 166 HG2 0.21 0.00 -0.19 -0.04 2.34 2.32 3kebB1 GLU 166 HG3 0.41 -0.02 -0.02 -0.04 2.34 2.67 3kebB1 LYS 167 H 0.03 0.42 -0.31 -0.55 8.42 8.01 3kebB1 LYS 167 HA 0.06 0.02 0.37 -0.75 4.32 4.02 3kebB1 LYS 167 HB2 0.04 0.09 0.14 -0.04 1.87 2.10 3kebB1 LYS 167 HB3 0.01 0.11 0.14 -0.04 1.79 2.01 3kebB1 LYS 167 HG2 0.03 -0.00 -0.09 -0.04 1.46 1.36 3kebB1 LYS 167 HG3 0.04 -0.03 0.05 -0.04 1.46 1.48 3kebB1 LYS 167 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.67 3kebB1 LYS 167 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 3kebB1 LYS 167 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 3kebB1 LYS 167 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.96 3kebB1 LEU 168 H -0.06 0.41 -0.17 -0.55 8.37 8.00 3kebB1 LEU 168 HA -0.01 0.02 0.44 -0.75 4.35 4.05 3kebB1 LEU 168 HB2 -0.10 0.10 0.16 -0.04 1.64 1.76 3kebB1 LEU 168 HB3 -0.02 -0.03 -0.00 -0.04 1.64 1.54 3kebB1 LEU 168 HG 0.01 0.03 0.10 -0.04 1.64 1.73 3kebB1 LEU 168 HD13 0.09 -0.00 0.02 -0.04 0.93 0.99 3kebB1 LEU 168 HD23 0.05 -0.01 0.05 -0.04 0.89 0.94 3kebB1 LEU 169 H -0.23 0.56 -0.15 -0.55 8.37 8.00 3kebB1 LEU 169 HA -0.32 0.02 0.45 -0.75 4.35 3.76 3kebB1 LEU 169 HB2 -1.14 0.07 0.07 -0.04 1.64 0.61 3kebB1 LEU 169 HB3 -1.81 -0.03 -0.02 -0.04 1.64 -0.25 3kebB1 LEU 169 HG -0.46 0.06 -0.01 -0.04 1.64 1.19 3kebB1 LEU 169 HD13 -1.11 -0.02 -0.14 -0.04 0.93 -0.38 3kebB1 LEU 169 HD23 -0.45 -0.01 -0.06 -0.04 0.89 0.33 3kebB1 GLN 170 H 0.00 0.58 -0.17 -0.55 8.47 8.34 3kebB1 GLN 170 HA 0.28 0.02 0.55 -0.75 4.36 4.46 3kebB1 GLN 170 HB2 0.12 0.07 0.15 -0.04 2.15 2.45 3kebB1 GLN 170 HB3 0.14 -0.06 -0.02 -0.04 2.02 2.04 3kebB1 GLN 170 HG2 0.42 -0.03 0.01 -0.04 2.40 2.76 3kebB1 GLN 170 HG3 0.41 0.19 0.06 -0.04 2.39 3.01 3kebB1 GLN 170 HE21 0.12 -0.05 -0.07 -0.04 6.97 6.92 3kebB1 GLN 170 HE22 0.13 0.03 -0.09 -0.04 7.69 7.72 3kebB1 GLU 171 H 0.03 0.66 -0.02 -0.55 8.60 8.72 3kebB1 GLU 171 HA 0.04 -0.03 0.46 -0.75 4.29 4.01 3kebB1 GLU 171 HB2 0.02 0.08 0.17 -0.04 2.09 2.31 3kebB1 GLU 171 HB3 0.03 -0.03 0.03 -0.04 1.99 1.96 3kebB1 GLU 171 HG2 0.03 -0.06 0.04 -0.04 2.34 2.31 3kebB1 GLU 171 HG3 0.04 0.06 0.08 -0.04 2.34 2.47 3kebB1 GLY 172 H -0.01 0.54 -0.20 -0.55 8.43 8.22 3kebB1 GLY 172 HA2 0.01 0.03 0.52 -0.51 4.01 4.05 3kebB1 GLY 172 HA3 -0.02 0.03 0.28 -0.51 4.01 3.79 3kebB1 GLU 173 H 0.08 0.46 -0.07 -0.55 8.60 8.53 3kebB1 GLU 173 HA 0.08 0.00 0.40 -0.75 4.29 4.01 3kebB1 GLU 173 HB2 0.24 0.00 0.20 -0.04 2.09 2.48 3kebB1 GLU 173 HB3 0.13 0.00 0.06 -0.04 1.99 2.14 3kebB1 GLU 173 HG2 0.21 0.00 0.05 -0.04 2.34 2.56 3kebB1 GLU 173 HG3 0.12 -0.03 0.09 -0.04 2.34 2.48 3kebB1 GLN 174 H 0.05 0.21 -0.92 -0.55 8.47 7.26 3kebB1 GLN 174 HA 0.04 0.14 0.66 -0.75 4.36 4.44 3kebB1 GLN 174 HB2 0.04 0.05 0.05 -0.04 2.15 2.26 3kebB1 GLN 174 HB3 0.03 -0.07 0.04 -0.04 2.02 1.98 3kebB1 GLN 174 HG2 0.05 0.01 -0.16 -0.04 2.40 2.25 3kebB1 GLN 174 HG3 0.07 0.13 -0.23 -0.04 2.39 2.32 3kebB1 GLN 174 HE21 0.03 -0.05 -0.03 -0.04 6.97 6.88 3kebB1 GLN 174 HE22 0.03 0.00 -0.01 -0.04 7.69 7.67