============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 7 1.000 145.756 51.266 15.661 -99.200 -91.000 TRP 9 1.040 145.620 52.395 3.467 -99.200 -91.000 TRP6 9 1.020 147.760 53.418 3.483 -99.200 -91.000 PHE 13 1.000 143.458 55.150 -6.922 -99.200 -91.000 HIS 16 0.900 142.836 67.632 -8.928 -99.200 -91.000 PHE 17 1.000 138.649 64.974 -15.556 -99.200 -91.000 PHE 18 1.000 143.717 71.628 -14.176 -99.200 -91.000 TYR 32 0.840 148.682 54.785 10.312 -99.200 -91.000 PHE 40 1.000 151.766 58.187 -10.952 -99.200 -91.000 TYR 47 0.840 152.983 54.925 -6.762 -99.200 -91.000 TYR 60 0.840 156.713 46.248 -3.374 -99.200 -91.000 TRP 61 1.040 153.321 50.404 -4.119 -99.200 -91.000 TRP6 61 1.020 152.155 51.919 -2.723 -99.200 -91.000 TYR 78 0.840 140.490 56.534 -12.249 -99.200 -91.000 HIS 81 0.900 136.003 54.618 -19.155 -99.200 -91.000 TYR 83 0.840 134.992 65.561 -18.415 -99.200 -91.000 PHE 89 1.000 125.977 60.227 -14.846 -99.200 -91.000 TYR 102 0.840 113.332 86.280 2.605 -99.200 -91.000 HIS 111 0.900 114.608 106.713 10.703 -99.200 -91.000 HIS 112 0.900 120.661 102.349 8.292 -99.200 -91.000 PHE 122 1.000 122.615 77.803 -6.315 -99.200 -91.000 TYR 123 0.840 125.428 70.217 -9.751 -99.200 -91.000 TRP 131 1.040 121.329 92.364 -2.950 -99.200 -91.000 TRP6 131 1.020 118.987 92.669 -3.054 -99.200 -91.000 PHE 132 1.000 123.085 95.100 -10.730 -99.200 -91.000 TRP 153 1.040 124.689 64.909 -6.766 -99.200 -91.000 TRP6 153 1.020 126.263 65.061 -8.529 -99.200 -91.000 PHE 155 1.000 126.599 73.382 -4.909 -99.200 -91.000 TYR 171 0.840 117.364 99.692 -2.483 -99.200 -91.000 HIS 177 0.900 123.032 77.954 -11.850 -99.200 -91.000 TRP 188 1.040 112.348 96.090 -0.863 -99.200 -91.000 TRP6 188 1.020 110.758 94.748 0.268 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjeB1 GLY 1 HA2 0.00 -0.05 0.16 -0.51 4.01 3.61 1sjeB1 GLY 1 HA3 -0.00 -0.01 0.10 -0.51 4.01 3.59 1sjeB1 ASP 2 H -0.00 0.11 0.06 -0.55 8.40 8.02 1sjeB1 ASP 2 HA 0.00 0.06 0.67 -0.75 4.63 4.61 1sjeB1 ASP 2 HB2 0.00 -0.00 0.11 -0.04 2.71 2.78 1sjeB1 ASP 2 HB3 -0.00 0.01 0.21 -0.04 2.70 2.87 1sjeB1 THR 3 H -0.00 0.20 0.19 -0.55 8.28 8.12 1sjeB1 THR 3 HA -0.02 0.24 0.91 -0.75 4.39 4.77 1sjeB1 THR 3 HB -0.01 -0.03 0.11 -0.04 4.32 4.35 1sjeB1 THR 3 HG23 -0.00 0.04 -0.29 -0.04 1.22 0.92 1sjeB1 ARG 4 H -0.01 -0.01 -0.01 -0.55 8.46 7.89 1sjeB1 ARG 4 HA 0.00 0.07 0.43 -0.75 4.34 4.09 1sjeB1 ARG 4 HB2 0.00 -0.00 -0.01 -0.04 1.90 1.84 1sjeB1 ARG 4 HB3 0.03 0.07 0.10 -0.04 1.80 1.96 1sjeB1 ARG 4 HG2 0.03 0.02 0.05 -0.04 1.67 1.73 1sjeB1 ARG 4 HG3 0.01 -0.09 0.09 -0.04 1.67 1.65 1sjeB1 ARG 4 HD2 0.01 -0.02 0.05 -0.04 3.22 3.22 1sjeB1 ARG 4 HD3 0.01 -0.00 0.02 -0.04 3.22 3.20 1sjeB1 PRO 5 HA -0.19 0.05 0.51 -0.51 4.44 4.30 1sjeB1 PRO 5 HB2 -0.50 0.06 0.02 -0.04 2.28 1.82 1sjeB1 PRO 5 HB3 -0.09 0.02 0.13 -0.04 2.02 2.03 1sjeB1 PRO 5 HG2 0.07 0.01 0.06 -0.04 2.03 2.13 1sjeB1 PRO 5 HG3 0.16 0.01 0.07 -0.04 2.03 2.24 1sjeB1 PRO 5 HD2 0.04 0.03 0.24 -0.04 3.68 3.95 1sjeB1 PRO 5 HD3 0.01 0.15 0.22 -0.04 3.65 3.99 1sjeB1 ARG 6 H -0.34 0.11 0.19 -0.55 8.46 7.86 1sjeB1 ARG 6 HA -0.24 0.20 0.82 -0.75 4.34 4.37 1sjeB1 ARG 6 HB2 -0.17 -0.05 0.01 -0.04 1.90 1.65 1sjeB1 ARG 6 HB3 -0.10 -0.01 0.00 -0.04 1.80 1.65 1sjeB1 ARG 6 HG2 -0.11 0.05 -0.06 -0.04 1.67 1.51 1sjeB1 ARG 6 HG3 -0.07 -0.02 -0.03 -0.04 1.67 1.51 1sjeB1 ARG 6 HD2 -0.03 -0.03 -0.05 -0.04 3.22 3.07 1sjeB1 ARG 6 HD3 -0.05 0.02 -0.07 -0.04 3.22 3.08 1sjeB1 PHE 7 H 0.02 0.27 0.07 -0.55 8.34 8.16 1sjeB1 PHE 7 HA -0.08 0.07 0.75 -0.75 4.62 4.61 1sjeB1 PHE 7 HB2 0.08 0.00 0.10 -0.04 3.15 3.29 1sjeB1 PHE 7 HB3 0.17 0.02 0.00 -0.04 3.06 3.20 1sjeB1 PHE 7 HD2 0.10 -0.02 -0.05 -0.04 7.28 7.28 1sjeB1 PHE 7 HE2 0.06 -0.00 -0.07 -0.04 7.38 7.33 1sjeB1 PHE 7 HZ 0.04 -0.02 -0.06 -0.04 7.32 7.24 1sjeB1 LEU 8 H -0.10 0.11 0.11 -0.55 8.37 7.94 1sjeB1 LEU 8 HA 0.13 0.15 0.90 -0.75 4.35 4.78 1sjeB1 LEU 8 HB2 -0.01 -0.07 -0.01 -0.04 1.64 1.51 1sjeB1 LEU 8 HB3 -0.05 0.03 0.18 -0.04 1.64 1.75 1sjeB1 LEU 8 HG 0.04 0.04 -0.10 -0.04 1.64 1.58 1sjeB1 LEU 8 HD13 0.05 -0.01 0.03 -0.04 0.93 0.96 1sjeB1 LEU 8 HD23 -0.02 0.03 -0.02 -0.04 0.89 0.84 1sjeB1 TRP 9 H 0.23 0.19 0.16 -0.55 7.97 8.00 1sjeB1 TRP 9 HA 0.12 0.35 0.87 -0.75 4.62 5.21 1sjeB1 TRP 9 HB2 0.18 0.04 -0.08 -0.04 3.23 3.33 1sjeB1 TRP 9 HB3 0.11 -0.05 0.09 -0.04 3.23 3.33 1sjeB1 TRP 9 HD1 0.09 -0.02 -0.13 -0.04 7.22 7.11 1sjeB1 TRP 9 HE1 0.11 -0.04 -0.11 -0.04 10.20 10.12 1sjeB1 TRP 9 HE3 0.30 0.10 0.03 -0.04 7.59 7.98 1sjeB1 TRP 9 HZ2 0.26 -0.03 -0.06 -0.04 7.44 7.57 1sjeB1 TRP 9 HZ3 0.13 -0.09 -0.14 -0.04 7.13 6.99 1sjeB1 TRP 9 HH2 0.16 -0.07 -0.07 -0.04 7.19 7.16 1sjeB1 GLN 10 H -0.42 0.61 0.33 -0.55 8.47 8.44 1sjeB1 GLN 10 HA -0.15 0.20 1.03 -0.75 4.36 4.68 1sjeB1 GLN 10 HB2 -0.21 -0.05 0.06 -0.04 2.15 1.91 1sjeB1 GLN 10 HB3 -0.15 0.01 -0.02 -0.04 2.02 1.81 1sjeB1 GLN 10 HG2 -0.04 0.03 -0.02 -0.04 2.40 2.33 1sjeB1 GLN 10 HG3 -0.05 -0.00 -0.20 -0.04 2.39 2.09 1sjeB1 GLN 10 HE21 -0.04 -0.01 -0.06 -0.04 6.97 6.82 1sjeB1 GLN 10 HE22 -0.04 0.01 -0.04 -0.04 7.69 7.58 1sjeB1 LEU 11 H -0.15 0.30 0.21 -0.55 8.37 8.17 1sjeB1 LEU 11 HA -0.36 0.21 0.92 -0.75 4.35 4.37 1sjeB1 LEU 11 HB2 -0.10 0.02 -0.08 -0.04 1.64 1.44 1sjeB1 LEU 11 HB3 -0.02 0.01 0.10 -0.04 1.64 1.69 1sjeB1 LEU 11 HG -0.31 -0.02 -0.25 -0.04 1.64 1.02 1sjeB1 LEU 11 HD13 -0.37 0.01 -0.03 -0.04 0.93 0.49 1sjeB1 LEU 11 HD23 0.21 -0.00 -0.07 -0.04 0.89 0.99 1sjeB1 LYS 12 H -0.34 0.57 0.31 -0.55 8.42 8.40 1sjeB1 LYS 12 HA -0.06 0.19 0.97 -0.75 4.32 4.67 1sjeB1 LYS 12 HB2 -0.11 -0.03 0.08 -0.04 1.87 1.77 1sjeB1 LYS 12 HB3 -0.03 0.02 -0.05 -0.04 1.79 1.69 1sjeB1 LYS 12 HG2 -0.03 0.08 -0.06 -0.04 1.46 1.40 1sjeB1 LYS 12 HG3 -0.11 -0.09 -0.47 -0.04 1.46 0.76 1sjeB1 LYS 12 HD2 -0.06 -0.04 -0.13 -0.04 1.69 1.43 1sjeB1 LYS 12 HD3 -0.02 0.01 -0.08 -0.04 1.68 1.55 1sjeB1 LYS 12 HE2 -0.03 0.03 -0.06 -0.04 2.99 2.89 1sjeB1 LYS 12 HE3 -0.06 -0.02 -0.12 -0.04 2.99 2.74 1sjeB1 PHE 13 H 0.21 0.28 0.12 -0.55 8.34 8.39 1sjeB1 PHE 13 HA 0.07 0.16 0.96 -0.75 4.62 5.05 1sjeB1 PHE 13 HB2 0.15 0.02 0.15 -0.04 3.15 3.43 1sjeB1 PHE 13 HB3 0.11 -0.01 -0.03 -0.04 3.06 3.09 1sjeB1 PHE 13 HD2 -0.05 0.01 -0.06 -0.04 7.28 7.14 1sjeB1 PHE 13 HE2 -0.09 0.02 -0.09 -0.04 7.38 7.17 1sjeB1 PHE 13 HZ -0.10 0.01 -0.09 -0.04 7.32 7.10 1sjeB1 GLU 14 H 0.16 0.74 0.22 -0.55 8.60 9.18 1sjeB1 GLU 14 HA 0.10 0.19 0.99 -0.75 4.29 4.82 1sjeB1 GLU 14 HB2 0.23 -0.02 0.19 -0.04 2.09 2.44 1sjeB1 GLU 14 HB3 -0.01 0.03 -0.06 -0.04 1.99 1.92 1sjeB1 GLU 14 HG2 0.03 0.04 -0.07 -0.04 2.34 2.31 1sjeB1 GLU 14 HG3 0.07 -0.05 -0.18 -0.04 2.34 2.13 1sjeB1 CYS 15 H 0.02 0.25 0.15 -0.55 8.50 8.37 1sjeB1 CYS 15 HA -0.03 0.21 0.97 -0.75 4.58 4.98 1sjeB1 CYS 15 HB2 0.06 0.03 0.15 -0.04 2.97 3.17 1sjeB1 CYS 15 HB3 -0.52 0.03 -0.05 -0.04 2.97 2.38 1sjeB1 HIS 16 H 0.04 0.70 0.31 -0.55 8.41 8.92 1sjeB1 HIS 16 HA -0.14 0.14 0.86 -0.75 4.63 4.74 1sjeB1 HIS 16 HB2 0.11 -0.06 0.15 -0.04 3.26 3.42 1sjeB1 HIS 16 HB3 -0.18 0.04 -0.03 -0.04 3.20 2.99 1sjeB1 HIS 16 HD2 0.01 0.16 -0.25 -0.04 6.97 6.85 1sjeB1 HIS 16 HE1 0.01 0.01 -0.07 -0.04 7.75 7.66 1sjeB1 PHE 17 H 0.01 0.19 0.17 -0.55 8.34 8.17 1sjeB1 PHE 17 HA 0.08 0.27 1.03 -0.75 4.62 5.24 1sjeB1 PHE 17 HB2 -0.00 -0.09 0.13 -0.04 3.15 3.14 1sjeB1 PHE 17 HB3 -0.11 0.51 0.07 -0.04 3.06 3.49 1sjeB1 PHE 17 HD2 -0.10 0.05 -0.03 -0.04 7.28 7.16 1sjeB1 PHE 17 HE2 -0.02 -0.00 -0.21 -0.04 7.38 7.11 1sjeB1 PHE 17 HZ 0.03 0.07 -0.12 -0.04 7.32 7.27 1sjeB1 PHE 18 H 0.40 0.72 0.25 -0.55 8.34 9.16 1sjeB1 PHE 18 HA 0.07 0.11 0.89 -0.75 4.62 4.94 1sjeB1 PHE 18 HB2 0.02 -0.02 0.05 -0.04 3.15 3.16 1sjeB1 PHE 18 HB3 0.02 -0.01 0.01 -0.04 3.06 3.04 1sjeB1 PHE 18 HD2 0.01 0.15 -0.12 -0.04 7.28 7.29 1sjeB1 PHE 18 HE2 0.00 0.00 -0.15 -0.04 7.38 7.19 1sjeB1 PHE 18 HZ -0.03 -0.02 -0.12 -0.04 7.32 7.11 1sjeB1 ASN 19 H 0.11 0.17 0.11 -0.55 8.53 8.38 1sjeB1 ASN 19 HA 0.06 0.05 0.33 -0.75 4.76 4.45 1sjeB1 ASN 19 HB2 0.08 -0.01 -0.08 -0.04 2.88 2.83 1sjeB1 ASN 19 HB3 0.07 0.07 0.14 -0.04 2.79 3.02 1sjeB1 ASN 19 HD21 0.02 0.03 0.02 -0.04 7.03 7.06 1sjeB1 ASN 19 HD22 0.03 -0.06 0.14 -0.04 7.74 7.80 1sjeB1 GLY 20 H 0.06 0.11 -0.14 -0.55 8.43 7.91 1sjeB1 GLY 20 HA2 0.03 0.06 0.25 -0.51 4.01 3.84 1sjeB1 GLY 20 HA3 -0.02 0.06 0.48 -0.51 4.01 4.02 1sjeB1 THR 21 H -0.11 0.19 0.17 -0.55 8.28 7.98 1sjeB1 THR 21 HA -0.05 0.17 0.69 -0.75 4.39 4.44 1sjeB1 THR 21 HB -0.49 -0.00 -0.03 -0.04 4.32 3.75 1sjeB1 THR 21 HG23 -0.10 -0.00 -0.01 -0.04 1.22 1.07 1sjeB1 GLU 22 H 0.03 0.44 -0.24 -0.55 8.60 8.28 1sjeB1 GLU 22 HA 0.01 0.02 0.47 -0.75 4.29 4.04 1sjeB1 GLU 22 HB2 0.03 0.11 0.23 -0.04 2.09 2.42 1sjeB1 GLU 22 HB3 0.06 0.04 0.13 -0.04 1.99 2.18 1sjeB1 GLU 22 HG2 0.01 -0.02 -0.10 -0.04 2.34 2.20 1sjeB1 GLU 22 HG3 0.01 -0.03 0.07 -0.04 2.34 2.35 1sjeB1 ARG 23 H 0.12 0.47 0.01 -0.55 8.46 8.52 1sjeB1 ARG 23 HA 0.01 0.18 0.87 -0.75 4.34 4.65 1sjeB1 ARG 23 HB2 -0.03 0.02 -0.10 -0.04 1.90 1.75 1sjeB1 ARG 23 HB3 0.04 -0.08 0.06 -0.04 1.80 1.78 1sjeB1 ARG 23 HG2 -0.14 0.02 -0.24 -0.04 1.67 1.26 1sjeB1 ARG 23 HG3 -0.12 0.04 -0.00 -0.04 1.67 1.55 1sjeB1 ARG 23 HD2 -0.28 0.01 -0.06 -0.04 3.22 2.85 1sjeB1 ARG 23 HD3 -0.58 -0.05 -0.09 -0.04 3.22 2.46 1sjeB1 VAL 24 H 0.02 0.25 0.12 -0.55 8.24 8.08 1sjeB1 VAL 24 HA 0.05 0.40 1.12 -0.75 4.13 4.94 1sjeB1 VAL 24 HB -0.00 -0.02 0.02 -0.04 2.12 2.07 1sjeB1 VAL 24 HG13 -0.31 -0.02 -0.15 -0.04 0.97 0.45 1sjeB1 VAL 24 HG23 0.10 0.02 -0.30 -0.04 0.95 0.73 1sjeB1 ARG 25 H 0.02 0.62 0.32 -0.55 8.46 8.86 1sjeB1 ARG 25 HA 0.01 0.14 0.97 -0.75 4.34 4.71 1sjeB1 ARG 25 HB2 -0.00 0.06 -0.09 -0.04 1.90 1.82 1sjeB1 ARG 25 HB3 0.15 0.01 0.10 -0.04 1.80 2.02 1sjeB1 ARG 25 HG2 -0.02 -0.01 -0.36 -0.04 1.67 1.24 1sjeB1 ARG 25 HG3 -0.04 -0.11 0.02 -0.04 1.67 1.50 1sjeB1 ARG 25 HD2 -0.09 0.04 -0.05 -0.04 3.22 3.07 1sjeB1 ARG 25 HD3 -0.11 0.02 -0.08 -0.04 3.22 3.01 1sjeB1 LEU 26 H 0.06 0.13 0.23 -0.55 8.37 8.25 1sjeB1 LEU 26 HA 0.14 0.36 1.05 -0.75 4.35 5.15 1sjeB1 LEU 26 HB2 0.16 -0.01 -0.03 -0.04 1.64 1.72 1sjeB1 LEU 26 HB3 0.20 -0.03 0.15 -0.04 1.64 1.92 1sjeB1 LEU 26 HG 0.27 -0.01 -0.39 -0.04 1.64 1.47 1sjeB1 LEU 26 HD13 0.34 0.03 -0.16 -0.04 0.93 1.09 1sjeB1 LEU 26 HD23 0.16 0.00 -0.08 -0.04 0.89 0.93 1sjeB1 LEU 27 H 0.19 0.67 0.29 -0.55 8.37 8.97 1sjeB1 LEU 27 HA 0.06 0.24 1.08 -0.75 4.35 4.98 1sjeB1 LEU 27 HB2 0.02 -0.02 -0.10 -0.04 1.64 1.51 1sjeB1 LEU 27 HB3 0.15 -0.01 0.18 -0.04 1.64 1.91 1sjeB1 LEU 27 HG 0.03 -0.01 -0.26 -0.04 1.64 1.36 1sjeB1 LEU 27 HD13 -0.03 0.02 -0.08 -0.04 0.93 0.80 1sjeB1 LEU 27 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 1sjeB1 GLU 28 H 0.14 0.74 0.31 -0.55 8.60 9.25 1sjeB1 GLU 28 HA -0.14 0.28 1.01 -0.75 4.29 4.69 1sjeB1 GLU 28 HB2 0.16 -0.00 0.08 -0.04 2.09 2.29 1sjeB1 GLU 28 HB3 0.14 -0.10 0.25 -0.04 1.99 2.24 1sjeB1 GLU 28 HG2 -0.10 -0.03 -0.27 -0.04 2.34 1.90 1sjeB1 GLU 28 HG3 -0.74 0.06 -0.04 -0.04 2.34 1.58 1sjeB1 ARG 29 H -0.21 0.73 0.40 -0.55 8.46 8.83 1sjeB1 ARG 29 HA 0.00 0.21 1.19 -0.75 4.34 4.99 1sjeB1 ARG 29 HB2 -0.05 0.01 -0.07 -0.04 1.90 1.74 1sjeB1 ARG 29 HB3 -0.01 0.01 -0.10 -0.04 1.80 1.66 1sjeB1 ARG 29 HG2 -0.06 0.11 0.04 -0.04 1.67 1.72 1sjeB1 ARG 29 HG3 -0.06 -0.03 -0.05 -0.04 1.67 1.49 1sjeB1 ARG 29 HD2 0.02 -0.03 -0.22 -0.04 3.22 2.95 1sjeB1 ARG 29 HD3 0.02 0.01 -0.10 -0.04 3.22 3.11 1sjeB1 CYS 30 H -0.01 0.62 0.40 -0.55 8.50 8.97 1sjeB1 CYS 30 HA -0.48 0.34 1.04 -0.75 4.58 4.73 1sjeB1 CYS 30 HB2 0.12 -0.17 0.20 -0.04 2.97 3.08 1sjeB1 CYS 30 HB3 -0.59 0.06 0.05 -0.04 2.97 2.46 1sjeB1 ILE 31 H -0.71 0.65 0.25 -0.55 8.25 7.90 1sjeB1 ILE 31 HA -0.07 0.11 0.92 -0.75 4.18 4.39 1sjeB1 ILE 31 HB -0.18 0.00 -0.05 -0.04 1.89 1.62 1sjeB1 ILE 31 HG12 -0.07 0.05 -0.27 -0.04 1.49 1.16 1sjeB1 ILE 31 HG13 -0.08 -0.02 -0.40 -0.04 1.21 0.67 1sjeB1 ILE 31 HG23 -0.03 -0.01 -0.75 -0.04 0.93 0.10 1sjeB1 ILE 31 HD13 -0.18 -0.05 -0.43 -0.04 0.88 0.18 1sjeB1 TYR 32 H 0.24 0.46 0.15 -0.55 8.29 8.59 1sjeB1 TYR 32 HA 0.59 0.15 0.60 -0.75 4.56 5.14 1sjeB1 TYR 32 HB2 0.35 -0.02 0.12 -0.04 3.06 3.48 1sjeB1 TYR 32 HB3 0.17 -0.15 0.25 -0.04 2.98 3.22 1sjeB1 TYR 32 HD2 0.28 -0.01 0.09 -0.04 7.15 7.46 1sjeB1 TYR 32 HE2 0.15 0.01 -0.02 -0.04 6.85 6.95 1sjeB1 ASN 33 H -0.03 -0.06 0.12 -0.55 8.53 8.02 1sjeB1 ASN 33 HA -0.21 0.22 0.87 -0.75 4.76 4.89 1sjeB1 ASN 33 HB2 -0.14 -0.14 0.23 -0.04 2.88 2.79 1sjeB1 ASN 33 HB3 -0.14 0.08 0.07 -0.04 2.79 2.76 1sjeB1 ASN 33 HD21 -0.15 0.07 0.06 -0.04 7.03 6.97 1sjeB1 ASN 33 HD22 -0.09 -0.04 0.07 -0.04 7.74 7.63 1sjeB1 GLN 34 H -0.02 0.08 0.13 -0.55 8.47 8.12 1sjeB1 GLN 34 HA -0.02 0.29 0.76 -0.75 4.36 4.63 1sjeB1 GLN 34 HB2 -0.02 -0.00 -0.05 -0.04 2.15 2.04 1sjeB1 GLN 34 HB3 -0.00 -0.00 0.03 -0.04 2.02 2.01 1sjeB1 GLN 34 HG2 -0.01 -0.02 0.13 -0.04 2.40 2.46 1sjeB1 GLN 34 HG3 -0.02 0.07 0.03 -0.04 2.39 2.43 1sjeB1 GLN 34 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1sjeB1 GLN 34 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.66 1sjeB1 GLU 35 H 0.05 -0.09 -0.07 -0.55 8.60 7.94 1sjeB1 GLU 35 HA 0.04 0.27 0.96 -0.75 4.29 4.81 1sjeB1 GLU 35 HB2 0.08 0.07 -0.01 -0.04 2.09 2.18 1sjeB1 GLU 35 HB3 0.15 -0.15 0.16 -0.04 1.99 2.11 1sjeB1 GLU 35 HG2 0.10 0.05 -0.54 -0.04 2.34 1.91 1sjeB1 GLU 35 HG3 0.07 0.10 -0.05 -0.04 2.34 2.42 1sjeB1 GLU 36 H 0.03 0.23 0.10 -0.55 8.60 8.41 1sjeB1 GLU 36 HA -0.00 0.18 0.65 -0.75 4.29 4.36 1sjeB1 GLU 36 HB2 -0.00 0.03 0.03 -0.04 2.09 2.11 1sjeB1 GLU 36 HB3 0.02 -0.00 0.11 -0.04 1.99 2.08 1sjeB1 GLU 36 HG2 0.03 -0.08 -0.26 -0.04 2.34 1.99 1sjeB1 GLU 36 HG3 -0.00 0.11 0.00 -0.04 2.34 2.41 1sjeB1 SER 37 H 0.07 0.54 0.41 -0.55 8.46 8.93 1sjeB1 SER 37 HA 0.09 0.13 0.98 -0.75 4.49 4.94 1sjeB1 SER 37 HB2 0.13 -0.11 -0.07 -0.04 3.95 3.86 1sjeB1 SER 37 HB3 0.18 0.02 -0.04 -0.04 3.93 4.05 1sjeB1 VAL 38 H 0.13 0.36 0.34 -0.55 8.24 8.52 1sjeB1 VAL 38 HA 0.15 0.15 0.85 -0.75 4.13 4.53 1sjeB1 VAL 38 HB 0.15 0.01 -0.08 -0.04 2.12 2.16 1sjeB1 VAL 38 HG13 0.40 -0.01 -0.07 -0.04 0.97 1.25 1sjeB1 VAL 38 HG23 0.36 0.02 -0.16 -0.04 0.95 1.12 1sjeB1 ARG 39 H 0.25 0.49 0.31 -0.55 8.46 8.95 1sjeB1 ARG 39 HA 0.21 0.20 0.81 -0.75 4.34 4.81 1sjeB1 ARG 39 HB2 0.05 0.08 0.04 -0.04 1.90 2.02 1sjeB1 ARG 39 HB3 0.06 -0.04 -0.15 -0.04 1.80 1.64 1sjeB1 ARG 39 HG2 0.06 0.01 -0.12 -0.04 1.67 1.58 1sjeB1 ARG 39 HG3 0.05 -0.05 -0.12 -0.04 1.67 1.51 1sjeB1 ARG 39 HD2 -0.01 0.02 -0.12 -0.04 3.22 3.07 1sjeB1 ARG 39 HD3 -0.02 -0.03 -0.19 -0.04 3.22 2.94 1sjeB1 PHE 40 H 0.12 0.70 0.34 -0.55 8.34 8.95 1sjeB1 PHE 40 HA -0.20 0.24 0.84 -0.75 4.62 4.75 1sjeB1 PHE 40 HB2 -1.38 0.00 -0.11 -0.04 3.15 1.62 1sjeB1 PHE 40 HB3 -0.32 -0.06 0.12 -0.04 3.06 2.76 1sjeB1 PHE 40 HD2 -0.40 -0.10 -0.31 -0.04 7.28 6.43 1sjeB1 PHE 40 HE2 -0.09 0.12 -0.35 -0.04 7.38 7.03 1sjeB1 PHE 40 HZ -0.07 0.10 -0.27 -0.04 7.32 7.04 1sjeB1 ASP 41 H -0.57 0.34 0.10 -0.55 8.40 7.73 1sjeB1 ASP 41 HA -0.18 0.27 0.99 -0.75 4.63 4.96 1sjeB1 ASP 41 HB2 -0.15 0.06 0.02 -0.04 2.71 2.61 1sjeB1 ASP 41 HB3 -0.24 -0.04 0.20 -0.04 2.70 2.58 1sjeB1 SER 42 H -0.08 0.79 0.36 -0.55 8.46 8.98 1sjeB1 SER 42 HA -0.16 0.08 0.39 -0.75 4.49 4.05 1sjeB1 SER 42 HB2 0.08 0.12 0.17 -0.04 3.95 4.28 1sjeB1 SER 42 HB3 0.20 0.02 0.21 -0.04 3.93 4.33 1sjeB1 ASP 43 H -0.14 0.01 -0.30 -0.55 8.40 7.42 1sjeB1 ASP 43 HA -0.08 0.15 0.48 -0.75 4.63 4.43 1sjeB1 ASP 43 HB2 -0.11 -0.07 0.02 -0.04 2.71 2.51 1sjeB1 ASP 43 HB3 -0.09 0.06 0.01 -0.04 2.70 2.63 1sjeB1 VAL 44 H -0.24 0.25 -0.23 -0.55 8.24 7.47 1sjeB1 VAL 44 HA -0.10 0.16 0.75 -0.75 4.13 4.18 1sjeB1 VAL 44 HB -0.26 0.01 0.20 -0.04 2.12 2.03 1sjeB1 VAL 44 HG13 -0.08 -0.02 -0.07 -0.04 0.97 0.76 1sjeB1 VAL 44 HG23 -0.10 -0.02 -0.02 -0.04 0.95 0.76 1sjeB1 GLY 45 H -0.40 0.41 0.07 -0.55 8.43 7.96 1sjeB1 GLY 45 HA2 -0.03 0.02 0.32 -0.51 4.01 3.81 1sjeB1 GLY 45 HA3 -0.03 0.17 0.61 -0.51 4.01 4.25 1sjeB1 GLU 46 H -0.24 0.19 -0.18 -0.55 8.60 7.82 1sjeB1 GLU 46 HA 0.29 0.10 0.59 -0.75 4.29 4.52 1sjeB1 GLU 46 HB2 0.17 -0.03 0.13 -0.04 2.09 2.32 1sjeB1 GLU 46 HB3 0.11 0.10 -0.09 -0.04 1.99 2.07 1sjeB1 GLU 46 HG2 0.01 0.05 -0.20 -0.04 2.34 2.15 1sjeB1 GLU 46 HG3 0.02 -0.00 -0.27 -0.04 2.34 2.05 1sjeB1 TYR 47 H 0.45 0.13 0.13 -0.55 8.29 8.45 1sjeB1 TYR 47 HA 0.21 0.21 0.70 -0.75 4.56 4.93 1sjeB1 TYR 47 HB2 0.27 0.07 0.15 -0.04 3.06 3.51 1sjeB1 TYR 47 HB3 0.30 -0.07 -0.02 -0.04 2.98 3.15 1sjeB1 TYR 47 HD2 0.34 0.01 -0.21 -0.04 7.15 7.25 1sjeB1 TYR 47 HE2 -0.02 0.01 -0.17 -0.04 6.85 6.63 1sjeB1 ARG 48 H 0.23 0.62 0.39 -0.55 8.46 9.15 1sjeB1 ARG 48 HA 0.11 0.12 0.80 -0.75 4.34 4.61 1sjeB1 ARG 48 HB2 0.04 -0.05 0.08 -0.04 1.90 1.92 1sjeB1 ARG 48 HB3 0.04 0.09 -0.03 -0.04 1.80 1.86 1sjeB1 ARG 48 HG2 0.01 0.08 -0.44 -0.04 1.67 1.28 1sjeB1 ARG 48 HG3 -0.01 -0.03 -0.06 -0.04 1.67 1.52 1sjeB1 ARG 48 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 1sjeB1 ARG 48 HD3 0.06 0.03 0.13 -0.04 3.22 3.40 1sjeB1 ALA 49 H 0.08 0.15 0.11 -0.55 8.40 8.19 1sjeB1 ALA 49 HA 0.09 0.02 0.63 -0.75 4.34 4.32 1sjeB1 ALA 49 HB3 0.04 0.03 0.01 -0.04 1.41 1.44 1sjeB1 VAL 50 H 0.08 0.66 0.21 -0.55 8.24 8.64 1sjeB1 VAL 50 HA 0.04 0.17 0.71 -0.75 4.13 4.30 1sjeB1 VAL 50 HB 0.06 0.00 -0.33 -0.04 2.12 1.80 1sjeB1 VAL 50 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.89 1sjeB1 VAL 50 HG23 0.06 -0.01 -0.25 -0.04 0.95 0.70 1sjeB1 THR 51 H 0.05 0.30 0.30 -0.55 8.28 8.38 1sjeB1 THR 51 HA 0.03 0.24 0.69 -0.75 4.39 4.60 1sjeB1 THR 51 HB 0.04 -0.05 0.19 -0.04 4.32 4.45 1sjeB1 THR 51 HG23 0.05 0.06 -0.13 -0.04 1.22 1.15 1sjeB1 GLU 52 H 0.02 0.23 0.16 -0.55 8.60 8.47 1sjeB1 GLU 52 HA 0.00 0.09 0.42 -0.75 4.29 4.05 1sjeB1 GLU 52 HB2 0.01 -0.01 0.14 -0.04 2.09 2.19 1sjeB1 GLU 52 HB3 -0.00 0.06 0.05 -0.04 1.99 2.05 1sjeB1 GLU 52 HG2 0.01 -0.00 0.11 -0.04 2.34 2.41 1sjeB1 GLU 52 HG3 0.00 0.06 0.06 -0.04 2.34 2.42 1sjeB1 LEU 53 H 0.02 0.06 -0.22 -0.55 8.37 7.69 1sjeB1 LEU 53 HA -0.03 0.11 0.37 -0.75 4.35 4.04 1sjeB1 LEU 53 HB2 0.03 -0.01 0.10 -0.04 1.64 1.72 1sjeB1 LEU 53 HB3 0.06 -0.02 0.02 -0.04 1.64 1.66 1sjeB1 LEU 53 HG -0.01 -0.00 0.03 -0.04 1.64 1.62 1sjeB1 LEU 53 HD13 0.00 0.00 -0.09 -0.04 0.93 0.81 1sjeB1 LEU 53 HD23 -0.12 0.02 0.08 -0.04 0.89 0.83 1sjeB1 GLY 54 H 0.03 0.35 -0.26 -0.55 8.43 8.00 1sjeB1 GLY 54 HA2 -0.00 0.10 0.58 -0.51 4.01 4.18 1sjeB1 GLY 54 HA3 0.06 0.13 0.20 -0.51 4.01 3.89 1sjeB1 ARG 55 H -0.01 0.40 -0.10 -0.55 8.46 8.19 1sjeB1 ARG 55 HA -0.01 -0.06 0.39 -0.75 4.34 3.90 1sjeB1 ARG 55 HB2 -0.03 0.23 0.20 -0.04 1.90 2.26 1sjeB1 ARG 55 HB3 -0.03 -0.01 -0.00 -0.04 1.80 1.72 1sjeB1 ARG 55 HG2 0.00 -0.03 0.06 -0.04 1.67 1.66 1sjeB1 ARG 55 HG3 0.00 -0.00 0.04 -0.04 1.67 1.67 1sjeB1 ARG 55 HD2 -0.01 -0.02 0.06 -0.04 3.22 3.22 1sjeB1 ARG 55 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 1sjeB1 PRO 56 HA -0.11 0.06 0.42 -0.51 4.44 4.31 1sjeB1 PRO 56 HB2 -0.20 0.03 0.02 -0.04 2.28 2.09 1sjeB1 PRO 56 HB3 -0.16 0.04 0.06 -0.04 2.02 1.92 1sjeB1 PRO 56 HG2 -0.11 0.08 0.04 -0.04 2.03 2.01 1sjeB1 PRO 56 HG3 -0.09 0.03 0.04 -0.04 2.03 1.96 1sjeB1 PRO 56 HD2 -0.10 0.22 -0.23 -0.04 3.68 3.54 1sjeB1 PRO 56 HD3 -0.06 0.17 0.06 -0.04 3.65 3.78 1sjeB1 ASP 57 H -0.27 0.29 -0.21 -0.55 8.40 7.65 1sjeB1 ASP 57 HA -0.84 0.06 0.48 -0.75 4.63 3.57 1sjeB1 ASP 57 HB2 -0.50 0.07 0.09 -0.04 2.71 2.32 1sjeB1 ASP 57 HB3 -2.39 -0.02 -0.01 -0.04 2.70 0.24 1sjeB1 ALA 58 H -0.13 0.51 -0.06 -0.55 8.40 8.17 1sjeB1 ALA 58 HA 0.14 -0.03 0.30 -0.75 4.34 3.99 1sjeB1 ALA 58 HB3 0.10 0.05 -0.08 -0.04 1.41 1.43 1sjeB1 GLU 59 H -0.05 0.51 -0.20 -0.55 8.60 8.32 1sjeB1 GLU 59 HA 0.04 0.05 0.37 -0.75 4.29 4.00 1sjeB1 GLU 59 HB2 -0.00 -0.00 0.09 -0.04 2.09 2.14 1sjeB1 GLU 59 HB3 -0.03 0.09 0.13 -0.04 1.99 2.14 1sjeB1 GLU 59 HG2 0.03 0.01 -0.19 -0.04 2.34 2.14 1sjeB1 GLU 59 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 1sjeB1 TYR 60 H -0.06 0.54 -0.07 -0.55 8.29 8.14 1sjeB1 TYR 60 HA -0.06 0.06 0.47 -0.75 4.56 4.28 1sjeB1 TYR 60 HB2 -0.20 0.02 0.12 -0.04 3.06 2.96 1sjeB1 TYR 60 HB3 -0.48 0.01 0.18 -0.04 2.98 2.65 1sjeB1 TYR 60 HD2 -0.23 -0.00 -0.01 -0.04 7.15 6.86 1sjeB1 TYR 60 HE2 0.09 -0.01 -0.03 -0.04 6.85 6.86 1sjeB1 TRP 61 H -0.15 0.78 -0.04 -0.55 7.97 8.02 1sjeB1 TRP 61 HA -0.35 0.04 0.55 -0.75 4.62 4.10 1sjeB1 TRP 61 HB2 -0.61 0.11 0.10 -0.04 3.23 2.78 1sjeB1 TRP 61 HB3 -0.60 -0.08 0.00 -0.04 3.23 2.52 1sjeB1 TRP 61 HD1 -0.31 0.01 -0.09 -0.04 7.22 6.79 1sjeB1 TRP 61 HE1 0.11 0.01 -0.05 -0.04 10.20 10.23 1sjeB1 TRP 61 HE3 -0.89 -0.01 -0.21 -0.04 7.59 6.44 1sjeB1 TRP 61 HZ2 0.10 0.02 -0.05 -0.04 7.44 7.47 1sjeB1 TRP 61 HZ3 0.07 -0.05 -0.16 -0.04 7.13 6.95 1sjeB1 TRP 61 HH2 0.27 0.00 -0.07 -0.04 7.19 7.35 1sjeB1 ASN 62 H 0.14 0.56 -0.15 -0.55 8.53 8.54 1sjeB1 ASN 62 HA 0.24 -0.01 0.48 -0.75 4.76 4.72 1sjeB1 ASN 62 HB2 0.13 0.16 0.15 -0.04 2.88 3.27 1sjeB1 ASN 62 HB3 0.13 -0.03 0.08 -0.04 2.79 2.93 1sjeB1 ASN 62 HD21 0.23 0.42 0.12 -0.04 7.03 7.77 1sjeB1 ASN 62 HD22 0.14 -0.04 -0.04 -0.04 7.74 7.76 1sjeB1 SER 63 H 0.02 0.27 -0.61 -0.55 8.46 7.59 1sjeB1 SER 63 HA 0.03 0.09 0.59 -0.75 4.49 4.45 1sjeB1 SER 63 HB2 0.03 -0.08 0.15 -0.04 3.95 4.00 1sjeB1 SER 63 HB3 0.04 0.13 0.12 -0.04 3.93 4.18 1sjeB1 GLN 64 H 0.00 0.43 -0.49 -0.55 8.47 7.87 1sjeB1 GLN 64 HA -0.03 0.12 0.88 -0.75 4.36 4.58 1sjeB1 GLN 64 HB2 -0.03 0.13 0.28 -0.04 2.15 2.49 1sjeB1 GLN 64 HB3 -0.05 -0.18 0.11 -0.04 2.02 1.87 1sjeB1 GLN 64 HG2 -0.14 -0.00 -0.01 -0.04 2.40 2.21 1sjeB1 GLN 64 HG3 -0.31 0.25 0.01 -0.04 2.39 2.30 1sjeB1 GLN 64 HE21 -0.02 0.00 0.00 -0.04 6.97 6.92 1sjeB1 GLN 64 HE22 -0.05 -0.09 0.03 -0.04 7.69 7.54 1sjeB1 LYS 65 H 0.01 0.29 0.09 -0.55 8.42 8.25 1sjeB1 LYS 65 HA 0.02 0.12 0.33 -0.75 4.32 4.04 1sjeB1 LYS 65 HB2 0.01 0.02 0.17 -0.04 1.87 2.03 1sjeB1 LYS 65 HB3 0.01 0.01 -0.02 -0.04 1.79 1.74 1sjeB1 LYS 65 HG2 0.02 0.02 0.04 -0.04 1.46 1.50 1sjeB1 LYS 65 HG3 0.02 -0.00 0.05 -0.04 1.46 1.48 1sjeB1 LYS 65 HD2 0.03 -0.09 -0.16 -0.04 1.69 1.43 1sjeB1 LYS 65 HD3 0.02 0.06 -0.01 -0.04 1.68 1.72 1sjeB1 LYS 65 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 1sjeB1 LYS 65 HE3 0.04 -0.04 0.01 -0.04 2.99 2.95 1sjeB1 ASP 66 H -0.01 0.12 -0.12 -0.55 8.40 7.84 1sjeB1 ASP 66 HA -0.01 0.09 0.42 -0.75 4.63 4.37 1sjeB1 ASP 66 HB2 -0.02 -0.01 0.06 -0.04 2.71 2.70 1sjeB1 ASP 66 HB3 -0.02 0.04 0.02 -0.04 2.70 2.70 1sjeB1 LEU 67 H -0.02 0.16 -0.24 -0.55 8.37 7.72 1sjeB1 LEU 67 HA -0.07 0.03 0.42 -0.75 4.35 3.97 1sjeB1 LEU 67 HB2 -0.06 -0.05 0.12 -0.04 1.64 1.61 1sjeB1 LEU 67 HB3 -0.00 0.28 0.21 -0.04 1.64 2.09 1sjeB1 LEU 67 HG 0.01 -0.03 -0.22 -0.04 1.64 1.36 1sjeB1 LEU 67 HD13 -0.16 -0.02 0.01 -0.04 0.93 0.73 1sjeB1 LEU 67 HD23 -0.26 0.03 0.02 -0.04 0.89 0.65 1sjeB1 LEU 68 H 0.02 0.57 0.00 -0.55 8.37 8.42 1sjeB1 LEU 68 HA -0.06 -0.03 0.39 -0.75 4.35 3.90 1sjeB1 LEU 68 HB2 0.07 0.13 0.12 -0.04 1.64 1.91 1sjeB1 LEU 68 HB3 0.05 0.04 -0.00 -0.04 1.64 1.69 1sjeB1 LEU 68 HG 0.17 0.10 0.11 -0.04 1.64 1.98 1sjeB1 LEU 68 HD13 0.27 -0.03 0.00 -0.04 0.93 1.14 1sjeB1 LEU 68 HD23 0.13 0.03 0.07 -0.04 0.89 1.08 1sjeB1 GLU 69 H -0.01 0.60 -0.19 -0.55 8.60 8.45 1sjeB1 GLU 69 HA -0.01 0.04 0.41 -0.75 4.29 3.98 1sjeB1 GLU 69 HB2 -0.00 0.04 0.12 -0.04 2.09 2.20 1sjeB1 GLU 69 HB3 -0.02 0.07 0.15 -0.04 1.99 2.16 1sjeB1 GLU 69 HG2 -0.02 -0.02 -0.17 -0.04 2.34 2.09 1sjeB1 GLU 69 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.32 1sjeB1 GLN 70 H -0.07 0.52 -0.15 -0.55 8.47 8.22 1sjeB1 GLN 70 HA -0.06 0.00 0.42 -0.75 4.36 3.97 1sjeB1 GLN 70 HB2 -0.07 0.10 0.16 -0.04 2.15 2.29 1sjeB1 GLN 70 HB3 -0.12 0.06 0.17 -0.04 2.02 2.09 1sjeB1 GLN 70 HG2 -0.08 -0.03 0.02 -0.04 2.40 2.27 1sjeB1 GLN 70 HG3 -0.09 -0.00 -0.01 -0.04 2.39 2.24 1sjeB1 GLN 70 HE21 -0.19 -0.04 -0.10 -0.04 6.97 6.59 1sjeB1 GLN 70 HE22 -0.10 0.01 -0.07 -0.04 7.69 7.48 1sjeB1 ARG 71 H -0.22 0.78 0.01 -0.55 8.46 8.47 1sjeB1 ARG 71 HA -0.34 -0.06 0.37 -0.75 4.34 3.55 1sjeB1 ARG 71 HB2 -0.61 0.16 0.13 -0.04 1.90 1.54 1sjeB1 ARG 71 HB3 -1.96 -0.01 -0.10 -0.04 1.80 -0.32 1sjeB1 ARG 71 HG2 -0.85 -0.03 -0.07 -0.04 1.67 0.68 1sjeB1 ARG 71 HG3 -0.78 -0.07 -0.02 -0.04 1.67 0.75 1sjeB1 ARG 71 HD2 -0.27 -0.05 -0.08 -0.04 3.22 2.79 1sjeB1 ARG 71 HD3 -0.23 0.12 -0.00 -0.04 3.22 3.07 1sjeB1 ARG 72 H -0.12 0.70 -0.24 -0.55 8.46 8.24 1sjeB1 ARG 72 HA 0.17 -0.01 0.45 -0.75 4.34 4.19 1sjeB1 ARG 72 HB2 0.02 0.11 0.19 -0.04 1.90 2.18 1sjeB1 ARG 72 HB3 0.06 -0.06 0.07 -0.04 1.80 1.82 1sjeB1 ARG 72 HG2 0.17 -0.05 0.10 -0.04 1.67 1.85 1sjeB1 ARG 72 HG3 0.19 -0.01 0.06 -0.04 1.67 1.86 1sjeB1 ARG 72 HD2 0.05 -0.03 -0.16 -0.04 3.22 3.04 1sjeB1 ARG 72 HD3 0.06 -0.07 0.02 -0.04 3.22 3.19 1sjeB1 ALA 73 H -0.03 0.47 -0.25 -0.55 8.40 8.05 1sjeB1 ALA 73 HA 0.03 0.17 0.92 -0.75 4.34 4.70 1sjeB1 ALA 73 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 1sjeB1 ALA 74 H -0.02 0.51 -0.15 -0.55 8.40 8.19 1sjeB1 ALA 74 HA 0.06 -0.03 0.37 -0.75 4.34 3.99 1sjeB1 ALA 74 HB3 -0.00 0.05 0.06 -0.04 1.41 1.48 1sjeB1 VAL 75 H 0.08 0.31 -0.40 -0.55 8.24 7.68 1sjeB1 VAL 75 HA 0.09 -0.04 0.33 -0.75 4.13 3.76 1sjeB1 VAL 75 HB 0.08 0.05 0.07 -0.04 2.12 2.27 1sjeB1 VAL 75 HG13 0.05 0.03 -0.10 -0.04 0.97 0.90 1sjeB1 VAL 75 HG23 0.03 0.02 -0.11 -0.04 0.95 0.85 1sjeB1 ASP 76 H 0.07 0.48 -0.35 -0.55 8.40 8.05 1sjeB1 ASP 76 HA 0.08 0.13 0.80 -0.75 4.63 4.89 1sjeB1 ASP 76 HB2 0.04 0.10 0.20 -0.04 2.71 3.01 1sjeB1 ASP 76 HB3 0.05 0.00 -0.01 -0.04 2.70 2.70 1sjeB1 THR 77 H 0.06 0.48 0.15 -0.55 8.28 8.42 1sjeB1 THR 77 HA 0.05 0.09 0.36 -0.75 4.39 4.14 1sjeB1 THR 77 HB -0.01 0.01 0.05 -0.04 4.32 4.32 1sjeB1 THR 77 HG23 0.01 0.02 0.03 -0.04 1.22 1.24 1sjeB1 TYR 78 H 0.19 0.48 -0.21 -0.55 8.29 8.20 1sjeB1 TYR 78 HA 0.07 0.18 0.88 -0.75 4.56 4.94 1sjeB1 TYR 78 HB2 -0.04 -0.04 -0.00 -0.04 3.06 2.94 1sjeB1 TYR 78 HB3 0.01 0.12 0.16 -0.04 2.98 3.24 1sjeB1 TYR 78 HD2 0.01 -0.01 -0.07 -0.04 7.15 7.04 1sjeB1 TYR 78 HE2 0.03 -0.01 -0.11 -0.04 6.85 6.72 1sjeB1 CYS 79 H 0.16 0.45 0.05 -0.55 8.50 8.62 1sjeB1 CYS 79 HA -0.07 0.04 0.37 -0.75 4.58 4.17 1sjeB1 CYS 79 HB2 0.06 0.23 0.20 -0.04 2.97 3.42 1sjeB1 CYS 79 HB3 -0.11 0.02 -0.05 -0.04 2.97 2.78 1sjeB1 ARG 80 H 0.15 0.52 0.05 -0.55 8.46 8.62 1sjeB1 ARG 80 HA 0.20 0.01 0.39 -0.75 4.34 4.19 1sjeB1 ARG 80 HB2 0.10 0.16 0.21 -0.04 1.90 2.33 1sjeB1 ARG 80 HB3 0.07 -0.04 0.05 -0.04 1.80 1.84 1sjeB1 ARG 80 HG2 0.08 -0.02 0.06 -0.04 1.67 1.75 1sjeB1 ARG 80 HG3 0.11 0.11 0.15 -0.04 1.67 2.00 1sjeB1 ARG 80 HD2 0.06 -0.06 0.07 -0.04 3.22 3.24 1sjeB1 ARG 80 HD3 0.04 0.01 0.03 -0.04 3.22 3.25 1sjeB1 HIS 81 H 0.18 0.18 -0.66 -0.55 8.41 7.57 1sjeB1 HIS 81 HA 0.04 0.04 0.40 -0.75 4.63 4.36 1sjeB1 HIS 81 HB2 0.04 0.02 0.01 -0.04 3.26 3.29 1sjeB1 HIS 81 HB3 0.04 0.11 -0.12 -0.04 3.20 3.19 1sjeB1 HIS 81 HD2 0.03 -0.02 0.00 -0.04 6.97 6.93 1sjeB1 HIS 81 HE1 0.03 -0.02 -0.04 -0.04 7.75 7.67 1sjeB1 ASN 82 H 0.04 0.69 0.00 -0.55 8.53 8.73 1sjeB1 ASN 82 HA -0.21 -0.01 0.38 -0.75 4.76 4.17 1sjeB1 ASN 82 HB2 -0.12 0.10 0.10 -0.04 2.88 2.91 1sjeB1 ASN 82 HB3 -0.07 -0.07 0.07 -0.04 2.79 2.68 1sjeB1 ASN 82 HD21 0.03 -0.06 0.02 -0.04 7.03 6.98 1sjeB1 ASN 82 HD22 -0.54 -0.04 -0.03 -0.04 7.74 7.10 1sjeB1 TYR 83 H 0.07 0.43 -0.54 -0.55 8.29 7.70 1sjeB1 TYR 83 HA -0.31 -0.00 0.45 -0.75 4.56 3.94 1sjeB1 TYR 83 HB2 -0.61 0.06 0.02 -0.04 3.06 2.49 1sjeB1 TYR 83 HB3 -0.21 0.12 0.10 -0.04 2.98 2.95 1sjeB1 TYR 83 HD2 -1.11 0.04 -0.24 -0.04 7.15 5.80 1sjeB1 TYR 83 HE2 -0.32 -0.00 -0.07 -0.04 6.85 6.42 1sjeB1 GLY 84 H 0.02 0.55 -0.06 -0.55 8.43 8.39 1sjeB1 GLY 84 HA2 0.02 -0.02 0.41 -0.51 4.01 3.91 1sjeB1 GLY 84 HA3 -0.02 0.08 0.35 -0.51 4.01 3.90 1sjeB1 VAL 85 H -0.22 0.41 -0.24 -0.55 8.24 7.64 1sjeB1 VAL 85 HA -0.08 0.05 0.45 -0.75 4.13 3.79 1sjeB1 VAL 85 HB -0.18 0.05 0.13 -0.04 2.12 2.08 1sjeB1 VAL 85 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.83 1sjeB1 VAL 85 HG23 -0.33 0.03 -0.01 -0.04 0.95 0.60 1sjeB1 GLY 86 H -0.27 0.56 -0.08 -0.55 8.43 8.08 1sjeB1 GLY 86 HA2 -0.92 0.10 0.60 -0.51 4.01 3.28 1sjeB1 GLY 86 HA3 -0.58 0.03 0.31 -0.51 4.01 3.27 1sjeB1 GLU 87 H -0.38 0.52 -0.23 -0.55 8.60 7.96 1sjeB1 GLU 87 HA -0.53 -0.14 0.42 -0.75 4.29 3.27 1sjeB1 GLU 87 HB2 -0.45 0.19 0.13 -0.04 2.09 1.92 1sjeB1 GLU 87 HB3 -0.19 0.11 0.12 -0.04 1.99 1.98 1sjeB1 GLU 87 HG2 -0.12 0.01 -0.25 -0.04 2.34 1.95 1sjeB1 GLU 87 HG3 -0.23 -0.10 -0.01 -0.04 2.34 1.96 1sjeB1 SER 88 H -0.16 0.24 -0.23 -0.55 8.46 7.77 1sjeB1 SER 88 HA -0.06 0.06 0.36 -0.75 4.49 4.10 1sjeB1 SER 88 HB2 0.04 0.02 0.02 -0.04 3.95 3.98 1sjeB1 SER 88 HB3 -0.00 0.00 0.08 -0.04 3.93 3.97 1sjeB1 PHE 89 H -0.40 0.26 -0.21 -0.55 8.34 7.43 1sjeB1 PHE 89 HA -0.12 0.27 0.99 -0.75 4.62 5.00 1sjeB1 PHE 89 HB2 -0.25 0.00 0.18 -0.04 3.15 3.04 1sjeB1 PHE 89 HB3 -0.15 -0.01 -0.01 -0.04 3.06 2.85 1sjeB1 PHE 89 HD2 -0.22 -0.04 -0.03 -0.04 7.28 6.95 1sjeB1 PHE 89 HE2 -0.12 0.06 0.02 -0.04 7.38 7.30 1sjeB1 PHE 89 HZ -0.08 -0.03 -0.04 -0.04 7.32 7.12 1sjeB1 THR 90 H -0.29 0.24 -0.21 -0.55 8.28 7.47 1sjeB1 THR 90 HA 0.07 0.23 0.97 -0.75 4.39 4.91 1sjeB1 THR 90 HB 0.08 -0.03 0.02 -0.04 4.32 4.35 1sjeB1 THR 90 HG23 -0.38 0.01 -0.13 -0.04 1.22 0.67 1sjeB1 VAL 91 H -0.24 0.16 0.16 -0.55 8.24 7.77 1sjeB1 VAL 91 HA -0.02 0.02 0.42 -0.75 4.13 3.80 1sjeB1 VAL 91 HB -0.26 0.09 0.18 -0.04 2.12 2.09 1sjeB1 VAL 91 HG13 -0.04 -0.01 -0.05 -0.04 0.97 0.83 1sjeB1 VAL 91 HG23 -0.49 -0.02 0.07 -0.04 0.95 0.47 1sjeB1 GLN 92 H -0.07 0.25 -0.24 -0.55 8.47 7.87 1sjeB1 GLN 92 HA 0.02 0.17 0.74 -0.75 4.36 4.54 1sjeB1 GLN 92 HB2 -0.04 0.11 0.07 -0.04 2.15 2.26 1sjeB1 GLN 92 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 1sjeB1 GLN 92 HG2 -0.01 -0.01 -0.02 -0.04 2.40 2.33 1sjeB1 GLN 92 HG3 -0.03 -0.06 -0.21 -0.04 2.39 2.04 1sjeB1 GLN 92 HE21 -0.02 -0.06 -0.06 -0.04 6.97 6.78 1sjeB1 GLN 92 HE22 -0.01 0.07 -0.00 -0.04 7.69 7.70 1sjeB1 ARG 93 H 0.08 0.15 -0.56 -0.55 8.46 7.58 1sjeB1 ARG 93 HA 0.05 0.00 0.36 -0.75 4.34 4.00 1sjeB1 ARG 93 HB2 -0.04 0.08 -0.17 -0.04 1.90 1.74 1sjeB1 ARG 93 HB3 0.13 0.11 0.01 -0.04 1.80 2.01 1sjeB1 ARG 93 HG2 0.06 -0.05 -0.42 -0.04 1.67 1.22 1sjeB1 ARG 93 HG3 -0.02 -0.03 -0.10 -0.04 1.67 1.48 1sjeB1 ARG 93 HD2 -0.35 0.10 0.04 -0.04 3.22 2.97 1sjeB1 ARG 93 HD3 -0.54 -0.05 -0.04 -0.04 3.22 2.55 1sjeB1 ARG 94 H 0.10 0.15 0.17 -0.55 8.46 8.33 1sjeB1 ARG 94 HA 0.29 0.31 0.79 -0.75 4.34 4.98 1sjeB1 ARG 94 HB2 0.09 -0.00 0.05 -0.04 1.90 2.00 1sjeB1 ARG 94 HB3 0.13 -0.08 -0.03 -0.04 1.80 1.78 1sjeB1 ARG 94 HG2 0.10 -0.11 -0.12 -0.04 1.67 1.49 1sjeB1 ARG 94 HG3 0.13 0.28 -0.34 -0.04 1.67 1.70 1sjeB1 ARG 94 HD2 0.05 0.07 -0.11 -0.04 3.22 3.19 1sjeB1 ARG 94 HD3 0.04 0.02 -0.11 -0.04 3.22 3.14 1sjeB1 VAL 95 H 0.33 0.70 0.27 -0.55 8.24 8.99 1sjeB1 VAL 95 HA 0.12 0.09 0.91 -0.75 4.13 4.50 1sjeB1 VAL 95 HB 0.24 -0.06 0.12 -0.04 2.12 2.38 1sjeB1 VAL 95 HG13 0.10 0.04 0.04 -0.04 0.97 1.11 1sjeB1 VAL 95 HG23 0.12 -0.01 -0.18 -0.04 0.95 0.84 1sjeB1 GLU 96 H 0.09 0.11 0.12 -0.55 8.60 8.37 1sjeB1 GLU 96 HA 0.03 0.03 0.44 -0.75 4.29 4.03 1sjeB1 GLU 96 HB2 0.05 0.01 0.10 -0.04 2.09 2.21 1sjeB1 GLU 96 HB3 0.04 -0.02 0.05 -0.04 1.99 2.01 1sjeB1 GLU 96 HG2 -0.01 0.21 -0.05 -0.04 2.34 2.45 1sjeB1 GLU 96 HG3 0.02 -0.06 -0.02 -0.04 2.34 2.23 1sjeB1 PRO 97 HA 0.11 0.27 0.46 -0.51 4.44 4.77 1sjeB1 PRO 97 HB2 -0.19 -0.00 -0.15 -0.04 2.28 1.89 1sjeB1 PRO 97 HB3 -0.39 -0.01 -0.07 -0.04 2.02 1.52 1sjeB1 PRO 97 HG2 -0.16 0.00 -0.02 -0.04 2.03 1.81 1sjeB1 PRO 97 HG3 -0.42 0.01 -0.08 -0.04 2.03 1.50 1sjeB1 PRO 97 HD2 -0.12 0.04 0.16 -0.04 3.68 3.72 1sjeB1 PRO 97 HD3 -0.52 0.17 0.12 -0.04 3.65 3.38 1sjeB1 LYS 98 H 0.09 0.67 0.32 -0.55 8.42 8.95 1sjeB1 LYS 98 HA 0.03 0.11 0.72 -0.75 4.32 4.42 1sjeB1 LYS 98 HB2 0.05 0.05 0.06 -0.04 1.87 1.99 1sjeB1 LYS 98 HB3 0.07 -0.07 0.15 -0.04 1.79 1.91 1sjeB1 LYS 98 HG2 0.06 -0.03 -0.29 -0.04 1.46 1.16 1sjeB1 LYS 98 HG3 0.04 0.03 -0.03 -0.04 1.46 1.46 1sjeB1 LYS 98 HD2 0.05 -0.04 -0.06 -0.04 1.69 1.60 1sjeB1 LYS 98 HD3 0.04 -0.02 -0.08 -0.04 1.68 1.58 1sjeB1 LYS 98 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 1sjeB1 LYS 98 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 1sjeB1 VAL 99 H 0.01 0.21 0.12 -0.55 8.24 8.03 1sjeB1 VAL 99 HA 0.00 0.45 1.21 -0.75 4.13 5.05 1sjeB1 VAL 99 HB -0.03 -0.03 0.00 -0.04 2.12 2.02 1sjeB1 VAL 99 HG13 -0.08 -0.00 -0.22 -0.04 0.97 0.62 1sjeB1 VAL 99 HG23 -0.08 0.02 -0.27 -0.04 0.95 0.58 1sjeB1 THR 100 H 0.06 0.60 0.31 -0.55 8.28 8.70 1sjeB1 THR 100 HA 0.10 0.13 0.79 -0.75 4.39 4.66 1sjeB1 THR 100 HB 0.11 0.03 -0.17 -0.04 4.32 4.25 1sjeB1 THR 100 HG23 0.25 0.00 -0.07 -0.04 1.22 1.36 1sjeB1 VAL 101 H 0.19 0.21 0.16 -0.55 8.24 8.25 1sjeB1 VAL 101 HA 0.03 0.35 1.17 -0.75 4.13 4.91 1sjeB1 VAL 101 HB 0.25 -0.00 -0.02 -0.04 2.12 2.31 1sjeB1 VAL 101 HG13 0.39 -0.01 -0.27 -0.04 0.97 1.04 1sjeB1 VAL 101 HG23 0.02 0.01 -0.15 -0.04 0.95 0.79 1sjeB1 TYR 102 H -0.38 0.56 0.32 -0.55 8.29 8.24 1sjeB1 TYR 102 HA 0.03 0.12 0.60 -0.75 4.56 4.56 1sjeB1 TYR 102 HB2 0.03 0.08 0.06 -0.04 3.06 3.20 1sjeB1 TYR 102 HB3 0.10 0.06 -0.09 -0.04 2.98 3.00 1sjeB1 TYR 102 HD2 0.03 0.14 -0.37 -0.04 7.15 6.90 1sjeB1 TYR 102 HE2 0.02 -0.04 -0.11 -0.04 6.85 6.69 1sjeB1 PRO 103 HA -0.38 0.07 0.67 -0.51 4.44 4.29 1sjeB1 PRO 103 HB2 -0.14 0.14 0.01 -0.04 2.28 2.25 1sjeB1 PRO 103 HB3 -0.47 -0.02 0.05 -0.04 2.02 1.54 1sjeB1 PRO 103 HG2 0.03 0.04 0.04 -0.04 2.03 2.10 1sjeB1 PRO 103 HG3 0.03 0.04 0.05 -0.04 2.03 2.10 1sjeB1 PRO 103 HD2 0.13 0.10 0.23 -0.04 3.68 4.10 1sjeB1 PRO 103 HD3 -0.79 0.11 0.12 -0.04 3.65 3.04 1sjeB1 SER 104 H -0.17 0.62 0.32 -0.55 8.46 8.68 1sjeB1 SER 104 HA 0.03 0.08 0.47 -0.75 4.49 4.31 1sjeB1 SER 104 HB2 -0.10 0.06 -0.00 -0.04 3.95 3.88 1sjeB1 SER 104 HB3 -0.08 -0.04 0.14 -0.04 3.93 3.90 1sjeB1 LYS 105 H 0.05 0.00 0.14 -0.55 8.42 8.05 1sjeB1 LYS 105 HA 0.02 0.16 0.40 -0.75 4.32 4.15 1sjeB1 LYS 105 HB2 0.03 -0.05 0.02 -0.04 1.87 1.83 1sjeB1 LYS 105 HB3 0.02 0.04 0.11 -0.04 1.79 1.91 1sjeB1 LYS 105 HG2 0.02 0.01 0.02 -0.04 1.46 1.47 1sjeB1 LYS 105 HG3 0.05 0.07 0.00 -0.04 1.46 1.54 1sjeB1 LYS 105 HD2 0.04 -0.01 0.01 -0.04 1.69 1.70 1sjeB1 LYS 105 HD3 0.05 0.02 -0.00 -0.04 1.68 1.71 1sjeB1 LYS 105 HE2 0.17 0.14 0.08 -0.04 2.99 3.34 1sjeB1 LYS 105 HE3 0.07 0.00 0.18 -0.04 2.99 3.19 1sjeB1 THR 106 H -0.01 -0.15 -0.54 -0.55 8.28 7.04 1sjeB1 THR 106 HA -0.01 0.15 0.47 -0.75 4.39 4.25 1sjeB1 THR 106 HB -0.03 -0.18 0.13 -0.04 4.32 4.20 1sjeB1 THR 106 HG23 -0.02 0.02 -0.11 -0.04 1.22 1.06 1sjeB1 GLN 107 H -0.04 -0.05 0.02 -0.55 8.47 7.85 1sjeB1 GLN 107 HA -0.04 -0.10 0.28 -0.75 4.36 3.75 1sjeB1 GLN 107 HB2 -0.00 0.24 0.04 -0.04 2.15 2.39 1sjeB1 GLN 107 HB3 -0.00 0.09 0.13 -0.04 2.02 2.20 1sjeB1 GLN 107 HG2 -0.03 0.17 -0.37 -0.04 2.40 2.13 1sjeB1 GLN 107 HG3 -0.02 0.01 -0.06 -0.04 2.39 2.28 1sjeB1 GLN 107 HE21 -0.16 0.28 0.35 -0.04 6.97 7.39 1sjeB1 GLN 107 HE22 -0.09 0.17 0.18 -0.04 7.69 7.91 1sjeB1 PRO 108 HA -0.01 0.14 0.36 -0.51 4.44 4.42 1sjeB1 PRO 108 HB2 -0.03 0.01 0.07 -0.04 2.28 2.29 1sjeB1 PRO 108 HB3 -0.03 0.03 0.03 -0.04 2.02 2.02 1sjeB1 PRO 108 HG2 -0.06 -0.08 0.09 -0.04 2.03 1.94 1sjeB1 PRO 108 HG3 -0.05 0.04 0.04 -0.04 2.03 2.02 1sjeB1 PRO 108 HD2 -0.05 0.03 0.11 -0.04 3.68 3.72 1sjeB1 PRO 108 HD3 -0.04 0.03 -0.01 -0.04 3.65 3.60 1sjeB1 LEU 109 H -0.04 0.00 -0.00 -0.55 8.37 7.78 1sjeB1 LEU 109 HA 0.02 -0.03 0.38 -0.75 4.35 3.97 1sjeB1 LEU 109 HB2 0.12 0.03 -0.11 -0.04 1.64 1.64 1sjeB1 LEU 109 HB3 -0.03 -0.02 0.05 -0.04 1.64 1.59 1sjeB1 LEU 109 HG -0.24 0.05 -0.04 -0.04 1.64 1.37 1sjeB1 LEU 109 HD13 -0.46 0.00 -0.06 -0.04 0.93 0.38 1sjeB1 LEU 109 HD23 -0.12 0.00 0.04 -0.04 0.89 0.77 1sjeB1 GLN 110 H 0.03 0.06 0.22 -0.55 8.47 8.24 1sjeB1 GLN 110 HA 0.05 0.15 0.34 -0.75 4.36 4.15 1sjeB1 GLN 110 HB2 -0.05 -0.06 0.17 -0.04 2.15 2.17 1sjeB1 GLN 110 HB3 -0.06 -0.07 0.20 -0.04 2.02 2.04 1sjeB1 GLN 110 HG2 -0.05 -0.04 0.09 -0.04 2.40 2.35 1sjeB1 GLN 110 HG3 -0.00 0.03 0.09 -0.04 2.39 2.46 1sjeB1 GLN 110 HE21 -0.01 0.02 0.07 -0.04 6.97 7.01 1sjeB1 GLN 110 HE22 -0.02 -0.05 0.07 -0.04 7.69 7.64 1sjeB1 HIS 111 H -0.01 0.03 0.05 -0.55 8.41 7.93 1sjeB1 HIS 111 HA -0.07 0.04 0.38 -0.75 4.63 4.23 1sjeB1 HIS 111 HB2 -0.14 -0.05 0.16 -0.04 3.26 3.20 1sjeB1 HIS 111 HB3 -0.18 0.02 0.19 -0.04 3.20 3.18 1sjeB1 HIS 111 HD2 -0.02 0.02 -0.01 -0.04 6.97 6.91 1sjeB1 HIS 111 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.70 1sjeB1 HIS 112 H 0.08 0.93 0.81 -0.55 8.41 9.68 1sjeB1 HIS 112 HA -0.02 0.11 0.76 -0.75 4.63 4.72 1sjeB1 HIS 112 HB2 -0.02 0.41 -0.07 -0.04 3.26 3.54 1sjeB1 HIS 112 HB3 -0.06 -0.18 -0.00 -0.04 3.20 2.91 1sjeB1 HIS 112 HD2 0.00 -0.10 -0.52 -0.04 6.97 6.30 1sjeB1 HIS 112 HE1 -0.01 -0.08 -0.06 -0.04 7.75 7.56 1sjeB1 ASN 113 H -0.02 0.59 0.26 -0.55 8.53 8.81 1sjeB1 ASN 113 HA -0.07 0.21 0.99 -0.75 4.76 5.14 1sjeB1 ASN 113 HB2 -0.02 0.03 -0.09 -0.04 2.88 2.76 1sjeB1 ASN 113 HB3 -0.16 -0.08 0.10 -0.04 2.79 2.61 1sjeB1 ASN 113 HD21 -0.15 -0.01 -0.01 -0.04 7.03 6.82 1sjeB1 ASN 113 HD22 -0.10 0.02 0.17 -0.04 7.74 7.78 1sjeB1 LEU 114 H -0.13 0.20 0.12 -0.55 8.37 8.02 1sjeB1 LEU 114 HA -0.25 0.16 0.70 -0.75 4.35 4.20 1sjeB1 LEU 114 HB2 -0.12 0.01 0.14 -0.04 1.64 1.63 1sjeB1 LEU 114 HB3 -0.14 -0.11 0.19 -0.04 1.64 1.54 1sjeB1 LEU 114 HG -0.14 0.02 -0.03 -0.04 1.64 1.45 1sjeB1 LEU 114 HD13 -0.08 -0.02 -0.01 -0.04 0.93 0.77 1sjeB1 LEU 114 HD23 -0.19 0.04 -0.19 -0.04 0.89 0.50 1sjeB1 LEU 115 H -0.47 0.71 0.37 -0.55 8.37 8.43 1sjeB1 LEU 115 HA -0.46 0.11 0.77 -0.75 4.35 4.01 1sjeB1 LEU 115 HB2 -0.96 0.03 0.11 -0.04 1.64 0.78 1sjeB1 LEU 115 HB3 -0.45 0.02 -0.09 -0.04 1.64 1.07 1sjeB1 LEU 115 HG -0.71 0.11 -0.11 -0.04 1.64 0.89 1sjeB1 LEU 115 HD13 -0.63 -0.01 -0.09 -0.04 0.93 0.17 1sjeB1 LEU 115 HD23 -1.32 -0.00 -0.19 -0.04 0.89 -0.67 1sjeB1 VAL 116 H -0.32 0.54 0.20 -0.55 8.24 8.12 1sjeB1 VAL 116 HA -0.05 0.13 0.92 -0.75 4.13 4.37 1sjeB1 VAL 116 HB -0.82 0.22 0.10 -0.04 2.12 1.58 1sjeB1 VAL 116 HG13 -0.23 -0.03 -0.27 -0.04 0.97 0.41 1sjeB1 VAL 116 HG23 -0.13 -0.03 -0.19 -0.04 0.95 0.55 1sjeB1 CYS 117 H 0.18 0.37 0.03 -0.55 8.50 8.53 1sjeB1 CYS 117 HA -0.03 0.23 0.99 -0.75 4.58 5.01 1sjeB1 CYS 117 HB2 -0.30 -0.00 -0.00 -0.04 2.97 2.63 1sjeB1 CYS 117 HB3 -0.11 -0.03 0.19 -0.04 2.97 2.98 1sjeB1 SER 118 H -0.01 0.71 0.29 -0.55 8.46 8.90 1sjeB1 SER 118 HA 0.05 0.13 0.92 -0.75 4.49 4.84 1sjeB1 SER 118 HB2 0.20 -0.04 -0.00 -0.04 3.95 4.07 1sjeB1 SER 118 HB3 0.23 0.04 0.17 -0.04 3.93 4.33 1sjeB1 VAL 119 H 0.07 0.59 0.35 -0.55 8.24 8.70 1sjeB1 VAL 119 HA 0.01 0.38 0.95 -0.75 4.13 4.71 1sjeB1 VAL 119 HB -0.04 -0.05 0.10 -0.04 2.12 2.09 1sjeB1 VAL 119 HG13 -0.38 -0.00 -0.19 -0.04 0.97 0.36 1sjeB1 VAL 119 HG23 -0.12 0.01 -0.30 -0.04 0.95 0.51 1sjeB1 SER 120 H 0.14 0.53 0.32 -0.55 8.46 8.90 1sjeB1 SER 120 HA 0.34 0.21 1.07 -0.75 4.49 5.36 1sjeB1 SER 120 HB2 0.10 -0.04 0.16 -0.04 3.95 4.12 1sjeB1 SER 120 HB3 0.13 -0.02 -0.09 -0.04 3.93 3.91 1sjeB1 GLY 121 H 0.06 0.23 0.26 -0.55 8.43 8.44 1sjeB1 GLY 121 HA2 0.05 -0.02 0.36 -0.51 4.01 3.88 1sjeB1 GLY 121 HA3 0.09 0.05 0.45 -0.51 4.01 4.09 1sjeB1 PHE 122 H 0.00 0.14 -0.21 -0.55 8.34 7.72 1sjeB1 PHE 122 HA 0.06 0.41 0.76 -0.75 4.62 5.09 1sjeB1 PHE 122 HB2 -0.43 0.09 0.00 -0.04 3.15 2.77 1sjeB1 PHE 122 HB3 -0.19 -0.08 -0.18 -0.04 3.06 2.57 1sjeB1 PHE 122 HD2 0.00 0.11 -0.33 -0.04 7.28 7.03 1sjeB1 PHE 122 HE2 -0.04 0.13 -0.26 -0.04 7.38 7.17 1sjeB1 PHE 122 HZ 0.04 -0.04 -0.25 -0.04 7.32 7.03 1sjeB1 TYR 123 H 0.40 0.61 0.27 -0.55 8.29 9.02 1sjeB1 TYR 123 HA 0.26 -0.06 0.33 -0.75 4.56 4.33 1sjeB1 TYR 123 HB2 0.25 0.20 -0.23 -0.04 3.06 3.23 1sjeB1 TYR 123 HB3 0.23 -0.06 -0.08 -0.04 2.98 3.04 1sjeB1 TYR 123 HD2 0.29 0.09 -0.40 -0.04 7.15 7.08 1sjeB1 TYR 123 HE2 0.10 0.06 -0.02 -0.04 6.85 6.95 1sjeB1 PRO 124 HA -1.80 0.06 0.28 -0.51 4.44 2.48 1sjeB1 PRO 124 HB2 -0.42 -0.21 0.15 -0.04 2.28 1.77 1sjeB1 PRO 124 HB3 -0.42 0.16 0.14 -0.04 2.02 1.86 1sjeB1 PRO 124 HG2 -0.28 0.00 0.03 -0.04 2.03 1.73 1sjeB1 PRO 124 HG3 -0.15 0.08 0.11 -0.04 2.03 2.03 1sjeB1 PRO 124 HD2 -0.05 0.04 0.47 -0.04 3.68 4.09 1sjeB1 PRO 124 HD3 0.12 0.44 0.22 -0.04 3.65 4.39 1sjeB1 GLY 125 H -0.80 0.11 0.09 -0.55 8.43 7.28 1sjeB1 GLY 125 HA2 -1.17 0.12 0.32 -0.51 4.01 2.76 1sjeB1 GLY 125 HA3 -1.32 -0.02 0.25 -0.51 4.01 2.40 1sjeB1 SER 126 H -0.28 0.00 -0.19 -0.55 8.46 7.44 1sjeB1 SER 126 HA -0.11 0.01 0.44 -0.75 4.49 4.08 1sjeB1 SER 126 HB2 -0.14 -0.04 0.08 -0.04 3.95 3.81 1sjeB1 SER 126 HB3 -0.19 0.03 0.07 -0.04 3.93 3.80 1sjeB1 ILE 127 H -0.04 0.21 0.25 -0.55 8.25 8.12 1sjeB1 ILE 127 HA -0.02 0.19 0.62 -0.75 4.18 4.22 1sjeB1 ILE 127 HB 0.07 0.16 -0.44 -0.04 1.89 1.64 1sjeB1 ILE 127 HG12 -0.18 -0.07 -0.22 -0.04 1.49 0.98 1sjeB1 ILE 127 HG13 -0.07 0.13 0.01 -0.04 1.21 1.24 1sjeB1 ILE 127 HG23 -0.06 -0.01 -0.18 -0.04 0.93 0.64 1sjeB1 ILE 127 HD13 -0.91 -0.02 -0.19 -0.04 0.88 -0.28 1sjeB1 GLU 128 H -0.05 0.64 0.28 -0.55 8.60 8.91 1sjeB1 GLU 128 HA -0.03 0.15 0.98 -0.75 4.29 4.63 1sjeB1 GLU 128 HB2 -0.02 -0.05 0.16 -0.04 2.09 2.14 1sjeB1 GLU 128 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.93 1sjeB1 GLU 128 HG2 -0.02 0.07 -0.11 -0.04 2.34 2.24 1sjeB1 GLU 128 HG3 -0.03 -0.03 -0.27 -0.04 2.34 1.97 1sjeB1 VAL 129 H -0.04 0.20 0.12 -0.55 8.24 7.97 1sjeB1 VAL 129 HA -0.10 0.42 1.11 -0.75 4.13 4.81 1sjeB1 VAL 129 HB -0.06 -0.05 0.08 -0.04 2.12 2.04 1sjeB1 VAL 129 HG13 -0.21 0.00 -0.16 -0.04 0.97 0.57 1sjeB1 VAL 129 HG23 -0.12 -0.00 -0.22 -0.04 0.95 0.57 1sjeB1 ARG 130 H -0.06 0.72 0.36 -0.55 8.46 8.93 1sjeB1 ARG 130 HA -0.02 0.19 0.99 -0.75 4.34 4.75 1sjeB1 ARG 130 HB2 0.28 -0.04 -0.02 -0.04 1.90 2.08 1sjeB1 ARG 130 HB3 -0.19 0.03 0.04 -0.04 1.80 1.64 1sjeB1 ARG 130 HG2 -0.01 0.09 -0.17 -0.04 1.67 1.54 1sjeB1 ARG 130 HG3 0.04 -0.04 -0.38 -0.04 1.67 1.24 1sjeB1 ARG 130 HD2 0.19 -0.01 -0.10 -0.04 3.22 3.26 1sjeB1 ARG 130 HD3 -0.03 0.01 -0.05 -0.04 3.22 3.11 1sjeB1 TRP 131 H 0.07 0.22 0.23 -0.55 7.97 7.94 1sjeB1 TRP 131 HA 0.14 0.36 1.09 -0.75 4.62 5.45 1sjeB1 TRP 131 HB2 -0.06 0.00 0.10 -0.04 3.23 3.24 1sjeB1 TRP 131 HB3 0.03 -0.02 -0.07 -0.04 3.23 3.13 1sjeB1 TRP 131 HD1 -0.04 -0.01 -0.19 -0.04 7.22 6.94 1sjeB1 TRP 131 HE1 -0.07 0.60 -0.10 -0.04 10.20 10.60 1sjeB1 TRP 131 HE3 0.17 0.05 -0.21 -0.04 7.59 7.56 1sjeB1 TRP 131 HZ2 -0.12 -0.07 -0.37 -0.04 7.44 6.84 1sjeB1 TRP 131 HZ3 0.19 0.10 -0.40 -0.04 7.13 6.97 1sjeB1 TRP 131 HH2 -0.03 -0.02 -0.21 -0.04 7.19 6.88 1sjeB1 PHE 132 H 0.67 0.66 0.34 -0.55 8.34 9.47 1sjeB1 PHE 132 HA 0.17 0.21 0.81 -0.75 4.62 5.06 1sjeB1 PHE 132 HB2 0.12 -0.06 -0.04 -0.04 3.15 3.13 1sjeB1 PHE 132 HB3 0.09 -0.11 -0.33 -0.04 3.06 2.67 1sjeB1 PHE 132 HD2 0.05 0.03 -0.58 -0.04 7.28 6.73 1sjeB1 PHE 132 HE2 0.01 0.00 -0.17 -0.04 7.38 7.18 1sjeB1 PHE 132 HZ 0.01 0.02 -0.12 -0.04 7.32 7.18 1sjeB1 ARG 133 H 0.19 0.77 0.13 -0.55 8.46 9.00 1sjeB1 ARG 133 HA -0.02 0.14 0.95 -0.75 4.34 4.66 1sjeB1 ARG 133 HB2 0.26 -0.00 -0.03 -0.04 1.90 2.08 1sjeB1 ARG 133 HB3 0.09 0.08 0.17 -0.04 1.80 2.10 1sjeB1 ARG 133 HG2 -0.08 0.02 -0.16 -0.04 1.67 1.41 1sjeB1 ARG 133 HG3 -0.49 -0.06 -0.06 -0.04 1.67 1.03 1sjeB1 ARG 133 HD2 0.31 -0.02 -0.03 -0.04 3.22 3.44 1sjeB1 ARG 133 HD3 0.11 0.02 0.00 -0.04 3.22 3.31 1sjeB1 ASN 134 H -0.02 0.65 0.21 -0.55 8.53 8.83 1sjeB1 ASN 134 HA -0.01 0.05 0.40 -0.75 4.76 4.44 1sjeB1 ASN 134 HB2 -0.02 0.26 0.09 -0.04 2.88 3.18 1sjeB1 ASN 134 HB3 -0.02 0.02 0.25 -0.04 2.79 3.00 1sjeB1 ASN 134 HD21 -0.14 -0.03 -0.03 -0.04 7.03 6.79 1sjeB1 ASN 134 HD22 -0.08 0.11 -0.17 -0.04 7.74 7.55 1sjeB1 GLY 135 H 0.10 0.07 -0.19 -0.55 8.43 7.87 1sjeB1 GLY 135 HA2 0.02 -0.01 0.23 -0.51 4.01 3.74 1sjeB1 GLY 135 HA3 0.04 0.16 0.46 -0.51 4.01 4.16 1sjeB1 GLN 136 H 0.16 0.27 -0.58 -0.55 8.47 7.77 1sjeB1 GLN 136 HA 0.21 0.16 0.94 -0.75 4.36 4.92 1sjeB1 GLN 136 HB2 0.07 0.02 0.03 -0.04 2.15 2.23 1sjeB1 GLN 136 HB3 0.08 0.03 -0.05 -0.04 2.02 2.04 1sjeB1 GLN 136 HG2 0.07 0.27 0.07 -0.04 2.40 2.77 1sjeB1 GLN 136 HG3 0.07 -0.07 0.00 -0.04 2.39 2.35 1sjeB1 GLN 136 HE21 0.02 -0.06 0.02 -0.04 6.97 6.91 1sjeB1 GLN 136 HE22 0.03 0.14 0.07 -0.04 7.69 7.88 1sjeB1 GLU 137 H 0.11 0.13 0.11 -0.55 8.60 8.40 1sjeB1 GLU 137 HA -0.77 0.14 0.51 -0.75 4.29 3.42 1sjeB1 GLU 137 HB2 -0.33 -0.02 0.09 -0.04 2.09 1.79 1sjeB1 GLU 137 HB3 -0.14 -0.04 0.04 -0.04 1.99 1.81 1sjeB1 GLU 137 HG2 -0.26 0.16 -0.11 -0.04 2.34 2.08 1sjeB1 GLU 137 HG3 -0.83 0.05 0.11 -0.04 2.34 1.63 1sjeB1 GLU 138 H -0.21 0.61 0.33 -0.55 8.60 8.79 1sjeB1 GLU 138 HA -0.01 0.07 0.79 -0.75 4.29 4.38 1sjeB1 GLU 138 HB2 0.05 -0.01 0.06 -0.04 2.09 2.15 1sjeB1 GLU 138 HB3 -0.01 0.11 -0.05 -0.04 1.99 2.00 1sjeB1 GLU 138 HG2 0.10 -0.05 -0.16 -0.04 2.34 2.19 1sjeB1 GLU 138 HG3 0.11 -0.02 -0.18 -0.04 2.34 2.20 1sjeB1 LYS 139 H -0.02 0.06 0.20 -0.55 8.42 8.11 1sjeB1 LYS 139 HA -0.03 0.21 0.91 -0.75 4.32 4.66 1sjeB1 LYS 139 HB2 -0.01 -0.05 0.17 -0.04 1.87 1.93 1sjeB1 LYS 139 HB3 -0.02 0.00 0.02 -0.04 1.79 1.76 1sjeB1 LYS 139 HG2 -0.03 0.03 -0.15 -0.04 1.46 1.27 1sjeB1 LYS 139 HG3 -0.01 -0.00 -0.01 -0.04 1.46 1.39 1sjeB1 LYS 139 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1sjeB1 LYS 139 HD3 -0.04 0.10 -0.04 -0.04 1.68 1.66 1sjeB1 LYS 139 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.89 1sjeB1 LYS 139 HE3 -0.04 -0.00 -0.11 -0.04 2.99 2.80 1sjeB1 ALA 140 H -0.02 0.02 0.18 -0.55 8.40 8.03 1sjeB1 ALA 140 HA -0.02 0.21 0.76 -0.75 4.34 4.53 1sjeB1 ALA 140 HB3 -0.02 0.01 0.11 -0.04 1.41 1.46 1sjeB1 GLY 141 H -0.05 0.17 0.14 -0.55 8.43 8.15 1sjeB1 GLY 141 HA2 -0.08 -0.00 0.37 -0.51 4.01 3.78 1sjeB1 GLY 141 HA3 -0.10 0.19 0.56 -0.51 4.01 4.14 1sjeB1 VAL 142 H -0.04 0.11 -0.79 -0.55 8.24 6.97 1sjeB1 VAL 142 HA -0.06 0.27 0.66 -0.75 4.13 4.25 1sjeB1 VAL 142 HB 0.01 0.04 0.03 -0.04 2.12 2.16 1sjeB1 VAL 142 HG13 0.14 -0.00 -0.10 -0.04 0.97 0.97 1sjeB1 VAL 142 HG23 0.02 0.04 -0.19 -0.04 0.95 0.77 1sjeB1 VAL 143 H 0.01 0.65 0.28 -0.55 8.24 8.63 1sjeB1 VAL 143 HA 0.00 0.11 0.78 -0.75 4.13 4.27 1sjeB1 VAL 143 HB -0.03 -0.07 0.01 -0.04 2.12 1.99 1sjeB1 VAL 143 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 1sjeB1 VAL 143 HG23 -0.04 0.01 -0.34 -0.04 0.95 0.54 1sjeB1 SER 144 H 0.02 0.20 0.22 -0.55 8.46 8.35 1sjeB1 SER 144 HA 0.04 0.34 1.31 -0.75 4.49 5.43 1sjeB1 SER 144 HB2 0.04 0.06 0.04 -0.04 3.95 4.05 1sjeB1 SER 144 HB3 0.03 0.02 0.13 -0.04 3.93 4.06 1sjeB1 THR 145 H 0.04 0.48 0.40 -0.55 8.28 8.65 1sjeB1 THR 145 HA 0.02 0.12 0.68 -0.75 4.39 4.46 1sjeB1 THR 145 HB 0.03 0.01 0.18 -0.04 4.32 4.50 1sjeB1 THR 145 HG23 0.03 0.02 0.05 -0.04 1.22 1.28 1sjeB1 GLY 146 H 0.04 -0.07 -0.19 -0.55 8.43 7.66 1sjeB1 GLY 146 HA2 0.04 -0.00 0.30 -0.51 4.01 3.84 1sjeB1 GLY 146 HA3 0.04 0.19 0.58 -0.51 4.01 4.30 1sjeB1 LEU 147 H 0.06 0.10 0.16 -0.55 8.37 8.15 1sjeB1 LEU 147 HA 0.15 0.18 0.71 -0.75 4.35 4.63 1sjeB1 LEU 147 HB2 0.08 -0.00 0.11 -0.04 1.64 1.79 1sjeB1 LEU 147 HB3 0.09 -0.04 0.17 -0.04 1.64 1.81 1sjeB1 LEU 147 HG 0.37 -0.03 -0.26 -0.04 1.64 1.68 1sjeB1 LEU 147 HD13 0.19 0.03 -0.01 -0.04 0.93 1.10 1sjeB1 LEU 147 HD23 -0.13 -0.02 -0.03 -0.04 0.89 0.66 1sjeB1 ILE 148 H 0.13 0.75 0.43 -0.55 8.25 9.01 1sjeB1 ILE 148 HA 0.03 0.16 0.94 -0.75 4.18 4.55 1sjeB1 ILE 148 HB 0.02 -0.07 0.13 -0.04 1.89 1.93 1sjeB1 ILE 148 HG12 0.06 0.16 -0.07 -0.04 1.49 1.60 1sjeB1 ILE 148 HG13 0.03 -0.07 -0.08 -0.04 1.21 1.05 1sjeB1 ILE 148 HG23 -0.03 -0.00 -0.17 -0.04 0.93 0.68 1sjeB1 ILE 148 HD13 0.03 0.04 -0.23 -0.04 0.88 0.68 1sjeB1 GLN 149 H -0.07 0.22 0.16 -0.55 8.47 8.24 1sjeB1 GLN 149 HA -0.85 0.16 0.83 -0.75 4.36 3.75 1sjeB1 GLN 149 HB2 -0.15 0.03 0.07 -0.04 2.15 2.06 1sjeB1 GLN 149 HB3 -0.17 0.03 0.21 -0.04 2.02 2.05 1sjeB1 GLN 149 HG2 -0.32 -0.05 -0.05 -0.04 2.40 1.94 1sjeB1 GLN 149 HG3 -0.80 -0.02 0.05 -0.04 2.39 1.58 1sjeB1 GLN 149 HE21 -0.08 0.03 -0.00 -0.04 6.97 6.87 1sjeB1 GLN 149 HE22 -0.35 -0.04 -0.01 -0.04 7.69 7.24 1sjeB1 ASN 150 H -0.43 0.69 0.34 -0.55 8.53 8.58 1sjeB1 ASN 150 HA -0.13 0.16 0.48 -0.75 4.76 4.53 1sjeB1 ASN 150 HB2 -0.15 -0.05 0.03 -0.04 2.88 2.68 1sjeB1 ASN 150 HB3 -0.08 0.02 0.07 -0.04 2.79 2.76 1sjeB1 ASN 150 HD21 -0.05 -0.01 -0.17 -0.04 7.03 6.75 1sjeB1 ASN 150 HD22 -0.08 0.03 -0.20 -0.04 7.74 7.45 1sjeB1 GLY 151 H -0.29 0.05 -0.22 -0.55 8.43 7.43 1sjeB1 GLY 151 HA2 -0.18 0.01 0.30 -0.51 4.01 3.63 1sjeB1 GLY 151 HA3 -0.09 0.19 0.53 -0.51 4.01 4.14 1sjeB1 ASP 152 H -0.11 -0.01 -0.34 -0.55 8.40 7.40 1sjeB1 ASP 152 HA 0.16 0.25 0.83 -0.75 4.63 5.12 1sjeB1 ASP 152 HB2 0.07 0.04 0.10 -0.04 2.71 2.88 1sjeB1 ASP 152 HB3 0.02 0.07 -0.15 -0.04 2.70 2.60 1sjeB1 TRP 153 H -0.21 0.03 -0.14 -0.55 7.97 7.10 1sjeB1 TRP 153 HA 0.03 -0.02 0.25 -0.75 4.62 4.12 1sjeB1 TRP 153 HB2 -0.11 0.27 0.01 -0.04 3.23 3.35 1sjeB1 TRP 153 HB3 -0.33 0.03 0.18 -0.04 3.23 3.07 1sjeB1 TRP 153 HD1 -0.06 -0.03 -0.33 -0.04 7.22 6.76 1sjeB1 TRP 153 HE1 -0.02 0.00 -0.05 -0.04 10.20 10.10 1sjeB1 TRP 153 HE3 -0.93 0.03 0.02 -0.04 7.59 6.67 1sjeB1 TRP 153 HZ2 0.01 -0.02 -0.01 -0.04 7.44 7.38 1sjeB1 TRP 153 HZ3 -0.09 0.02 0.07 -0.04 7.13 7.08 1sjeB1 TRP 153 HH2 -0.02 -0.04 0.00 -0.04 7.19 7.09 1sjeB1 THR 154 H -0.16 -0.09 -0.06 -0.55 8.28 7.42 1sjeB1 THR 154 HA 0.15 0.41 0.64 -0.75 4.39 4.85 1sjeB1 THR 154 HB -0.02 -0.15 -0.20 -0.04 4.32 3.91 1sjeB1 THR 154 HG23 -0.05 -0.04 -0.16 -0.04 1.22 0.92 1sjeB1 PHE 155 H -0.21 0.49 0.23 -0.55 8.34 8.30 1sjeB1 PHE 155 HA -0.26 0.26 1.15 -0.75 4.62 5.02 1sjeB1 PHE 155 HB2 -1.55 0.10 -0.07 -0.04 3.15 1.59 1sjeB1 PHE 155 HB3 -0.57 -0.01 0.07 -0.04 3.06 2.51 1sjeB1 PHE 155 HD2 -0.16 0.16 -0.27 -0.04 7.28 6.97 1sjeB1 PHE 155 HE2 -0.13 0.01 -0.12 -0.04 7.38 7.10 1sjeB1 PHE 155 HZ -0.16 -0.00 -0.04 -0.04 7.32 7.08 1sjeB1 GLN 156 H 0.02 0.47 0.43 -0.55 8.47 8.84 1sjeB1 GLN 156 HA 0.33 0.26 0.83 -0.75 4.36 5.03 1sjeB1 GLN 156 HB2 0.11 0.03 0.19 -0.04 2.15 2.44 1sjeB1 GLN 156 HB3 0.04 -0.05 -0.07 -0.04 2.02 1.90 1sjeB1 GLN 156 HG2 -0.00 0.00 -0.04 -0.04 2.40 2.32 1sjeB1 GLN 156 HG3 0.06 0.01 -0.22 -0.04 2.39 2.20 1sjeB1 GLN 156 HE21 0.04 0.00 -0.07 -0.04 6.97 6.90 1sjeB1 GLN 156 HE22 0.07 0.02 -0.08 -0.04 7.69 7.66 1sjeB1 THR 157 H 0.21 0.63 0.42 -0.55 8.28 8.98 1sjeB1 THR 157 HA 0.11 0.13 0.57 -0.75 4.39 4.44 1sjeB1 THR 157 HB 0.20 0.07 -0.06 -0.04 4.32 4.48 1sjeB1 THR 157 HG23 0.12 0.00 -0.17 -0.04 1.22 1.13 1sjeB1 LEU 158 H 0.06 0.18 0.25 -0.55 8.37 8.32 1sjeB1 LEU 158 HA 0.05 0.36 1.04 -0.75 4.35 5.04 1sjeB1 LEU 158 HB2 0.04 -0.06 0.16 -0.04 1.64 1.74 1sjeB1 LEU 158 HB3 0.03 0.01 -0.01 -0.04 1.64 1.63 1sjeB1 LEU 158 HG 0.07 -0.06 -0.24 -0.04 1.64 1.37 1sjeB1 LEU 158 HD13 0.06 0.00 -0.05 -0.04 0.93 0.90 1sjeB1 LEU 158 HD23 0.09 0.05 -0.05 -0.04 0.89 0.93 1sjeB1 VAL 159 H 0.06 0.58 0.23 -0.55 8.24 8.56 1sjeB1 VAL 159 HA 0.09 0.21 1.17 -0.75 4.13 4.84 1sjeB1 VAL 159 HB 0.06 -0.01 0.14 -0.04 2.12 2.27 1sjeB1 VAL 159 HG13 0.23 0.02 -0.17 -0.04 0.97 1.00 1sjeB1 VAL 159 HG23 0.02 -0.02 -0.19 -0.04 0.95 0.72 1sjeB1 MET 160 H 0.06 0.53 0.32 -0.55 8.47 8.83 1sjeB1 MET 160 HA 0.02 0.30 0.82 -0.75 4.52 4.91 1sjeB1 MET 160 HB2 -0.04 0.03 0.14 -0.04 2.15 2.24 1sjeB1 MET 160 HB3 -0.12 -0.06 0.05 -0.04 2.03 1.86 1sjeB1 MET 160 HG2 -0.06 -0.05 -0.04 -0.04 2.63 2.44 1sjeB1 MET 160 HG3 -0.08 0.06 -0.05 -0.04 2.56 2.45 1sjeB1 MET 160 HE3 0.01 -0.01 -0.29 -0.04 2.10 1.78 1sjeB1 LEU 161 H -0.37 0.42 0.27 -0.55 8.37 8.15 1sjeB1 LEU 161 HA -0.36 0.22 0.67 -0.75 4.35 4.13 1sjeB1 LEU 161 HB2 -1.53 0.06 -0.16 -0.04 1.64 -0.03 1sjeB1 LEU 161 HB3 -1.72 -0.06 0.02 -0.04 1.64 -0.16 1sjeB1 LEU 161 HG -0.73 -0.03 -0.48 -0.04 1.64 0.37 1sjeB1 LEU 161 HD13 -0.29 -0.01 -0.13 -0.04 0.93 0.46 1sjeB1 LEU 161 HD23 -0.84 -0.03 -0.15 -0.04 0.89 -0.17 1sjeB1 GLU 162 H -0.23 0.43 0.15 -0.55 8.60 8.40 1sjeB1 GLU 162 HA -0.23 0.00 0.61 -0.75 4.29 3.92 1sjeB1 GLU 162 HB2 -0.16 0.01 0.13 -0.04 2.09 2.03 1sjeB1 GLU 162 HB3 -0.15 -0.04 0.16 -0.04 1.99 1.92 1sjeB1 GLU 162 HG2 -0.21 -0.02 -0.03 -0.04 2.34 2.04 1sjeB1 GLU 162 HG3 -0.14 0.06 -0.18 -0.04 2.34 2.04 1sjeB1 THR 163 H -0.19 0.29 0.20 -0.55 8.28 8.02 1sjeB1 THR 163 HA -0.12 0.20 0.89 -0.75 4.39 4.60 1sjeB1 THR 163 HB -0.39 -0.09 -0.04 -0.04 4.32 3.76 1sjeB1 THR 163 HG23 -0.84 0.03 -0.32 -0.04 1.22 0.05 1sjeB1 VAL 164 H 0.03 0.19 -0.01 -0.55 8.24 7.91 1sjeB1 VAL 164 HA -0.05 0.23 0.77 -0.75 4.13 4.33 1sjeB1 VAL 164 HB 0.04 -0.06 0.18 -0.04 2.12 2.25 1sjeB1 VAL 164 HG13 -0.05 0.03 -0.01 -0.04 0.97 0.89 1sjeB1 VAL 164 HG23 0.04 0.02 -0.07 -0.04 0.95 0.90 1sjeB1 PRO 165 HA 0.25 -0.07 0.39 -0.51 4.44 4.51 1sjeB1 PRO 165 HB2 0.14 0.07 -0.11 -0.04 2.28 2.33 1sjeB1 PRO 165 HB3 0.16 0.00 -0.01 -0.04 2.02 2.14 1sjeB1 PRO 165 HG2 0.00 0.05 -0.02 -0.04 2.03 2.02 1sjeB1 PRO 165 HG3 0.03 0.07 -0.09 -0.04 2.03 2.01 1sjeB1 PRO 165 HD2 -0.04 0.18 0.07 -0.04 3.68 3.86 1sjeB1 PRO 165 HD3 -0.04 0.08 -0.24 -0.04 3.65 3.41 1sjeB1 ARG 166 H 0.16 0.13 0.15 -0.55 8.46 8.35 1sjeB1 ARG 166 HA 0.02 0.16 0.83 -0.75 4.34 4.59 1sjeB1 ARG 166 HB2 0.03 -0.08 0.11 -0.04 1.90 1.92 1sjeB1 ARG 166 HB3 0.01 0.05 0.03 -0.04 1.80 1.85 1sjeB1 ARG 166 HG2 0.01 0.04 -0.06 -0.04 1.67 1.61 1sjeB1 ARG 166 HG3 0.05 0.18 -0.30 -0.04 1.67 1.56 1sjeB1 ARG 166 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 1sjeB1 ARG 166 HD3 0.03 -0.05 -0.00 -0.04 3.22 3.16 1sjeB1 SER 167 H 0.01 0.16 0.09 -0.55 8.46 8.18 1sjeB1 SER 167 HA 0.01 0.09 0.38 -0.75 4.49 4.22 1sjeB1 SER 167 HB2 -0.00 0.06 0.13 -0.04 3.95 4.09 1sjeB1 SER 167 HB3 -0.01 -0.01 0.13 -0.04 3.93 4.00 1sjeB1 GLY 168 H -0.02 0.01 0.15 -0.55 8.43 8.03 1sjeB1 GLY 168 HA2 -0.03 -0.01 0.36 -0.51 4.01 3.82 1sjeB1 GLY 168 HA3 -0.02 0.21 0.79 -0.51 4.01 4.48 1sjeB1 GLU 169 H -0.01 0.57 -0.05 -0.55 8.60 8.56 1sjeB1 GLU 169 HA -0.10 0.08 0.47 -0.75 4.29 3.99 1sjeB1 GLU 169 HB2 -0.03 -0.09 0.12 -0.04 2.09 2.06 1sjeB1 GLU 169 HB3 -0.44 -0.04 0.01 -0.04 1.99 1.48 1sjeB1 GLU 169 HG2 -0.08 0.01 0.00 -0.04 2.34 2.23 1sjeB1 GLU 169 HG3 -0.02 0.19 0.04 -0.04 2.34 2.51 1sjeB1 VAL 170 H -0.16 0.14 0.16 -0.55 8.24 7.83 1sjeB1 VAL 170 HA 0.02 0.28 1.01 -0.75 4.13 4.69 1sjeB1 VAL 170 HB -0.02 -0.09 0.21 -0.04 2.12 2.18 1sjeB1 VAL 170 HG13 0.05 -0.00 -0.18 -0.04 0.97 0.79 1sjeB1 VAL 170 HG23 -0.03 0.05 -0.12 -0.04 0.95 0.81 1sjeB1 TYR 171 H 0.35 0.56 0.23 -0.55 8.29 8.87 1sjeB1 TYR 171 HA 0.28 0.29 1.00 -0.75 4.56 5.37 1sjeB1 TYR 171 HB2 0.41 -0.00 0.20 -0.04 3.06 3.63 1sjeB1 TYR 171 HB3 0.24 0.05 0.00 -0.04 2.98 3.23 1sjeB1 TYR 171 HD2 0.22 0.06 -0.08 -0.04 7.15 7.31 1sjeB1 TYR 171 HE2 0.06 -0.02 -0.07 -0.04 6.85 6.78 1sjeB1 THR 172 H 0.44 0.57 0.37 -0.55 8.28 9.10 1sjeB1 THR 172 HA 0.25 0.23 0.99 -0.75 4.39 5.10 1sjeB1 THR 172 HB 0.16 -0.07 -0.00 -0.04 4.32 4.37 1sjeB1 THR 172 HG23 -0.03 0.01 -0.32 -0.04 1.22 0.84 1sjeB1 CYS 173 H -0.12 0.49 0.26 -0.55 8.50 8.58 1sjeB1 CYS 173 HA -0.83 0.23 0.97 -0.75 4.58 4.20 1sjeB1 CYS 173 HB2 -1.60 -0.02 0.00 -0.04 2.97 1.32 1sjeB1 CYS 173 HB3 -0.45 -0.03 0.16 -0.04 2.97 2.62 1sjeB1 GLN 174 H -0.10 0.94 0.36 -0.55 8.47 9.12 1sjeB1 GLN 174 HA -0.10 0.38 1.15 -0.75 4.36 5.04 1sjeB1 GLN 174 HB2 -0.09 -0.06 -0.15 -0.04 2.15 1.81 1sjeB1 GLN 174 HB3 0.23 -0.07 0.03 -0.04 2.02 2.18 1sjeB1 GLN 174 HG2 -0.01 -0.02 -0.34 -0.04 2.40 1.99 1sjeB1 GLN 174 HG3 -0.08 0.08 -0.12 -0.04 2.39 2.23 1sjeB1 GLN 174 HE21 0.05 -0.01 -0.11 -0.04 6.97 6.86 1sjeB1 GLN 174 HE22 0.09 -0.02 -0.16 -0.04 7.69 7.57 1sjeB1 VAL 175 H -0.08 0.74 0.32 -0.55 8.24 8.67 1sjeB1 VAL 175 HA -0.10 0.41 1.19 -0.75 4.13 4.88 1sjeB1 VAL 175 HB -0.11 -0.04 0.09 -0.04 2.12 2.01 1sjeB1 VAL 175 HG13 -0.19 -0.01 -0.26 -0.04 0.97 0.46 1sjeB1 VAL 175 HG23 -0.17 -0.01 -0.31 -0.04 0.95 0.42 1sjeB1 GLU 176 H -0.05 0.65 0.33 -0.55 8.60 8.98 1sjeB1 GLU 176 HA -0.02 0.14 0.86 -0.75 4.29 4.52 1sjeB1 GLU 176 HB2 -0.02 -0.05 0.13 -0.04 2.09 2.12 1sjeB1 GLU 176 HB3 -0.02 0.05 -0.02 -0.04 1.99 1.96 1sjeB1 GLU 176 HG2 -0.02 0.04 -0.08 -0.04 2.34 2.25 1sjeB1 GLU 176 HG3 -0.01 -0.05 -0.26 -0.04 2.34 1.98 1sjeB1 HIS 177 H 0.03 0.37 0.15 -0.55 8.41 8.42 1sjeB1 HIS 177 HA -0.07 0.21 0.70 -0.75 4.63 4.72 1sjeB1 HIS 177 HB2 -0.16 -0.00 -0.33 -0.04 3.26 2.73 1sjeB1 HIS 177 HB3 -0.07 -0.05 -0.04 -0.04 3.20 2.99 1sjeB1 HIS 177 HD2 -0.15 0.02 -0.01 -0.04 6.97 6.79 1sjeB1 HIS 177 HE1 0.14 0.38 -0.25 -0.04 7.75 7.97 1sjeB1 PRO 178 HA -0.09 0.08 0.38 -0.51 4.44 4.30 1sjeB1 PRO 178 HB2 -0.22 0.11 0.03 -0.04 2.28 2.16 1sjeB1 PRO 178 HB3 -0.12 0.02 0.10 -0.04 2.02 1.98 1sjeB1 PRO 178 HG2 -0.30 0.01 0.06 -0.04 2.03 1.77 1sjeB1 PRO 178 HG3 -0.19 -0.02 0.02 -0.04 2.03 1.79 1sjeB1 PRO 178 HD2 -1.57 0.21 0.15 -0.04 3.68 2.43 1sjeB1 PRO 178 HD3 -0.43 0.15 0.14 -0.04 3.65 3.47 1sjeB1 SER 179 H 0.25 0.03 -0.53 -0.55 8.46 7.67 1sjeB1 SER 179 HA 0.10 0.14 0.45 -0.75 4.49 4.43 1sjeB1 SER 179 HB2 0.15 -0.05 -0.08 -0.04 3.95 3.93 1sjeB1 SER 179 HB3 0.33 0.09 -0.16 -0.04 3.93 4.16 1sjeB1 VAL 180 H 0.07 0.52 -0.22 -0.55 8.24 8.06 1sjeB1 VAL 180 HA 0.03 0.15 0.96 -0.75 4.13 4.51 1sjeB1 VAL 180 HB 0.01 -0.02 0.07 -0.04 2.12 2.14 1sjeB1 VAL 180 HG13 0.03 -0.02 -0.19 -0.04 0.97 0.75 1sjeB1 VAL 180 HG23 0.02 -0.03 -0.01 -0.04 0.95 0.89 1sjeB1 THR 181 H 0.01 0.12 0.13 -0.55 8.28 8.00 1sjeB1 THR 181 HA -0.00 0.10 0.42 -0.75 4.39 4.16 1sjeB1 THR 181 HB -0.00 -0.01 0.05 -0.04 4.32 4.31 1sjeB1 THR 181 HG23 0.00 0.01 0.04 -0.04 1.22 1.23 1sjeB1 SER 182 H -0.00 0.11 -0.09 -0.55 8.46 7.93 1sjeB1 SER 182 HA -0.01 0.20 0.84 -0.75 4.49 4.76 1sjeB1 SER 182 HB2 -0.02 0.05 0.04 -0.04 3.95 3.98 1sjeB1 SER 182 HB3 -0.01 -0.02 -0.07 -0.04 3.93 3.78 1sjeB1 PRO 183 HA -0.03 0.16 0.54 -0.51 4.44 4.60 1sjeB1 PRO 183 HB2 -0.06 0.02 -0.12 -0.04 2.28 2.08 1sjeB1 PRO 183 HB3 -0.03 -0.02 -0.02 -0.04 2.02 1.91 1sjeB1 PRO 183 HG2 -0.06 0.01 0.01 -0.04 2.03 1.95 1sjeB1 PRO 183 HG3 -0.05 0.01 0.00 -0.04 2.03 1.95 1sjeB1 PRO 183 HD2 -0.03 0.06 0.18 -0.04 3.68 3.86 1sjeB1 PRO 183 HD3 -0.02 0.14 0.14 -0.04 3.65 3.87 1sjeB1 LEU 184 H -0.05 0.65 0.40 -0.55 8.37 8.83 1sjeB1 LEU 184 HA -0.04 0.11 0.76 -0.75 4.35 4.42 1sjeB1 LEU 184 HB2 -0.07 -0.05 0.17 -0.04 1.64 1.65 1sjeB1 LEU 184 HB3 -0.05 0.00 0.03 -0.04 1.64 1.59 1sjeB1 LEU 184 HG -0.03 0.04 0.06 -0.04 1.64 1.67 1sjeB1 LEU 184 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.81 1sjeB1 LEU 184 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 1sjeB1 THR 185 H -0.04 0.23 0.21 -0.55 8.28 8.13 1sjeB1 THR 185 HA -0.08 0.46 1.06 -0.75 4.39 5.07 1sjeB1 THR 185 HB -0.05 -0.07 -0.09 -0.04 4.32 4.06 1sjeB1 THR 185 HG23 -0.10 0.00 -0.33 -0.04 1.22 0.75 1sjeB1 VAL 186 H -0.07 0.46 0.24 -0.55 8.24 8.32 1sjeB1 VAL 186 HA 0.02 0.14 0.87 -0.75 4.13 4.41 1sjeB1 VAL 186 HB -0.04 -0.04 0.03 -0.04 2.12 2.04 1sjeB1 VAL 186 HG13 0.10 -0.01 -0.08 -0.04 0.97 0.93 1sjeB1 VAL 186 HG23 -0.01 0.02 -0.29 -0.04 0.95 0.63 1sjeB1 GLU 187 H 0.07 0.17 0.11 -0.55 8.60 8.41 1sjeB1 GLU 187 HA 0.21 0.25 0.94 -0.75 4.29 4.94 1sjeB1 GLU 187 HB2 0.06 0.00 -0.07 -0.04 2.09 2.05 1sjeB1 GLU 187 HB3 0.11 -0.01 -0.13 -0.04 1.99 1.92 1sjeB1 GLU 187 HG2 0.05 -0.03 -0.22 -0.04 2.34 2.10 1sjeB1 GLU 187 HG3 0.03 0.01 -0.06 -0.04 2.34 2.29 1sjeB1 TRP 188 H 0.45 0.63 0.26 -0.55 7.97 8.76 1sjeB1 TRP 188 HA 0.14 0.18 0.88 -0.75 4.62 5.06 1sjeB1 TRP 188 HB2 0.25 0.03 -0.06 -0.04 3.23 3.41 1sjeB1 TRP 188 HB3 0.32 -0.01 0.18 -0.04 3.23 3.68 1sjeB1 TRP 188 HD1 0.26 -0.12 -0.21 -0.04 7.22 7.11 1sjeB1 TRP 188 HE1 0.06 -0.02 -0.20 -0.04 10.20 9.99 1sjeB1 TRP 188 HE3 0.12 0.07 -0.06 -0.04 7.59 7.68 1sjeB1 TRP 188 HZ2 0.04 0.01 -0.06 -0.04 7.44 7.38 1sjeB1 TRP 188 HZ3 0.10 0.04 0.04 -0.04 7.13 7.28 1sjeB1 TRP 188 HH2 0.06 0.01 0.01 -0.04 7.19 7.23 1sjeB1 ARG 189 H -0.57 0.23 0.05 -0.55 8.46 7.63 1sjeB1 ARG 189 HA -0.13 0.20 0.84 -0.75 4.34 4.50 1sjeB1 ARG 189 HB2 -0.32 0.02 0.18 -0.04 1.90 1.74 1sjeB1 ARG 189 HB3 -0.16 0.00 0.02 -0.04 1.80 1.62 1sjeB1 ARG 189 HG2 -0.13 0.02 -0.07 -0.04 1.67 1.44 1sjeB1 ARG 189 HG3 -0.10 0.02 -0.02 -0.04 1.67 1.53 1sjeB1 ARG 189 HD2 -0.06 0.06 -0.07 -0.04 3.22 3.10 1sjeB1 ARG 189 HD3 -0.03 -0.05 -0.35 -0.04 3.22 2.75 1sjeB1 ALA 190 H -0.00 0.57 0.12 -0.55 8.40 8.54 1sjeB1 ALA 190 HA 0.02 0.18 0.32 -0.75 4.34 4.10 1sjeB1 ALA 190 HB3 0.32 0.01 -0.03 -0.04 1.41 1.67