============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TRP 9 1.040 94.447 76.692 27.607 -99.200 -91.000 TRP6 9 1.020 95.148 76.832 25.348 -99.200 -91.000 TYR 13 0.840 89.629 77.031 24.345 -99.200 -91.000 PHE 21 1.000 83.592 69.613 30.182 -99.200 -91.000 TYR 24 0.840 80.166 56.584 29.493 -99.200 -91.000 PHE 30 1.000 75.953 69.828 11.822 -99.200 -91.000 HIS 32 0.900 67.987 71.621 14.954 -99.200 -91.000 TYR 33 0.840 72.536 67.366 15.034 -99.200 -91.000 HIS 35 0.900 69.828 76.291 20.432 -99.200 -91.000 PHE 37 1.000 71.999 66.485 25.403 -99.200 -91.000 HIS 40 0.900 64.852 63.957 24.622 -99.200 -91.000 TYR 41 0.840 68.431 63.947 27.513 -99.200 -91.000 HIS 49 0.900 76.177 85.046 25.001 -99.200 -91.000 PHE 64 1.000 83.890 69.495 16.866 -99.200 -91.000 TRP 77 1.040 95.910 64.764 28.322 -99.200 -91.000 TRP6 77 1.020 96.478 62.474 28.232 -99.200 -91.000 HIS 80 0.900 93.084 61.591 31.211 -99.200 -91.000 PHE 86 1.000 81.913 65.077 14.399 -99.200 -91.000 TYR 102 0.840 71.774 58.119 10.761 -99.200 -91.000 TYR 118 0.840 97.567 66.706 17.349 -99.200 -91.000 PHE 129 1.000 86.021 45.967 16.923 -99.200 -91.000 TYR 146 0.840 75.590 50.003 9.919 -99.200 -91.000 TRP 147 1.040 74.807 54.003 2.514 -99.200 -91.000 TRP6 147 1.020 74.537 52.002 1.285 -99.200 -91.000 TYR 152 0.840 90.062 63.861 0.982 -99.200 -91.000 TRP 159 1.040 84.689 69.701 -2.124 -99.200 -91.000 TRP6 159 1.020 83.760 67.744 -3.072 -99.200 -91.000 TYR 161 0.840 85.710 74.998 -8.422 -99.200 -91.000 PHE 165 1.000 89.301 68.066 -3.436 -99.200 -91.000 TYR 168 0.840 93.264 62.878 -3.763 -99.200 -91.000 HIS 173 0.900 89.120 52.853 -4.689 -99.200 -91.000 PHE 187 1.000 95.527 55.400 18.172 -99.200 -91.000 PHE 201 1.000 66.994 62.139 8.405 -99.200 -91.000 HIS 205 0.900 73.496 62.336 13.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ybfB1 THR 5 HA -0.04 0.01 0.22 -0.75 4.39 3.83 1ybfB1 THR 5 HB 0.00 0.04 0.08 -0.04 4.32 4.41 1ybfB1 THR 5 HG23 -0.00 0.02 0.05 -0.04 1.22 1.25 1ybfB1 LYS 6 H -0.05 0.17 0.11 -0.55 8.42 8.10 1ybfB1 LYS 6 HA -0.14 0.08 0.41 -0.75 4.32 3.91 1ybfB1 LYS 6 HB2 -0.17 0.03 0.12 -0.04 1.87 1.81 1ybfB1 LYS 6 HB3 -0.07 -0.00 0.10 -0.04 1.79 1.78 1ybfB1 LYS 6 HG2 -0.12 0.03 -0.21 -0.04 1.46 1.12 1ybfB1 LYS 6 HG3 -0.23 -0.02 0.05 -0.04 1.46 1.22 1ybfB1 LYS 6 HD2 -0.37 -0.02 0.01 -0.04 1.69 1.27 1ybfB1 LYS 6 HD3 -0.74 0.02 -0.02 -0.04 1.68 0.90 1ybfB1 LYS 6 HE2 -0.88 0.07 -0.00 -0.04 2.99 2.14 1ybfB1 LYS 6 HE3 -0.32 -0.04 -0.01 -0.04 2.99 2.58 1ybfB1 GLN 7 H 0.09 0.06 -0.18 -0.55 8.47 7.89 1ybfB1 GLN 7 HA 0.16 0.15 0.36 -0.75 4.36 4.28 1ybfB1 GLN 7 HB2 0.19 0.03 0.05 -0.04 2.15 2.38 1ybfB1 GLN 7 HB3 0.06 -0.06 0.00 -0.04 2.02 1.98 1ybfB1 GLN 7 HG2 -0.01 -0.01 -0.15 -0.04 2.40 2.18 1ybfB1 GLN 7 HG3 -0.05 0.11 0.02 -0.04 2.39 2.42 1ybfB1 GLN 7 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.86 1ybfB1 GLN 7 HE22 -0.05 0.06 -0.02 -0.04 7.69 7.63 1ybfB1 GLU 8 H -0.01 0.12 -0.32 -0.55 8.60 7.84 1ybfB1 GLU 8 HA -0.00 0.04 0.38 -0.75 4.29 3.96 1ybfB1 GLU 8 HB2 -0.03 0.23 0.15 -0.04 2.09 2.40 1ybfB1 GLU 8 HB3 0.00 -0.02 -0.02 -0.04 1.99 1.91 1ybfB1 GLU 8 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 1ybfB1 GLU 8 HG3 0.00 -0.09 0.03 -0.04 2.34 2.24 1ybfB1 ILE 9 H -0.12 0.41 -0.09 -0.55 8.25 7.90 1ybfB1 ILE 9 HA -0.20 0.01 0.32 -0.75 4.18 3.56 1ybfB1 ILE 9 HB -0.42 0.08 0.15 -0.04 1.89 1.66 1ybfB1 ILE 9 HG12 -0.17 -0.06 0.02 -0.04 1.49 1.24 1ybfB1 ILE 9 HG13 -0.15 0.18 0.11 -0.04 1.21 1.30 1ybfB1 ILE 9 HG23 -1.40 -0.01 -0.13 -0.04 0.93 -0.66 1ybfB1 ILE 9 HD13 -0.23 -0.02 -0.05 -0.04 0.88 0.54 1ybfB1 VAL 10 H -0.21 0.54 -0.02 -0.55 8.24 8.01 1ybfB1 VAL 10 HA -0.18 -0.05 0.42 -0.75 4.13 3.57 1ybfB1 VAL 10 HB -0.04 0.07 0.17 -0.04 2.12 2.27 1ybfB1 VAL 10 HG13 -0.12 0.04 -0.04 -0.04 0.97 0.81 1ybfB1 VAL 10 HG23 0.11 0.13 0.06 -0.04 0.95 1.20 1ybfB1 GLU 11 H -0.04 0.51 -0.21 -0.55 8.60 8.32 1ybfB1 GLU 11 HA -0.02 0.04 0.50 -0.75 4.29 4.05 1ybfB1 GLU 11 HB2 -0.01 0.32 0.26 -0.04 2.09 2.62 1ybfB1 GLU 11 HB3 0.01 -0.10 0.03 -0.04 1.99 1.89 1ybfB1 GLU 11 HG2 -0.03 -0.07 0.13 -0.04 2.34 2.33 1ybfB1 GLU 11 HG3 -0.08 0.05 0.15 -0.04 2.34 2.42 1ybfB1 ASN 12 H 0.07 0.45 -0.31 -0.55 8.53 8.19 1ybfB1 ASN 12 HA 0.15 0.05 0.68 -0.75 4.76 4.89 1ybfB1 ASN 12 HB2 0.13 -0.06 0.06 -0.04 2.88 2.98 1ybfB1 ASN 12 HB3 0.23 0.16 0.13 -0.04 2.79 3.27 1ybfB1 ASN 12 HD21 0.12 -0.06 0.04 -0.04 7.03 7.09 1ybfB1 ASN 12 HD22 0.11 -0.01 0.04 -0.04 7.74 7.84 1ybfB1 TRP 13 H 0.30 0.32 -0.15 -0.55 7.97 7.90 1ybfB1 TRP 13 HA 0.18 0.12 0.86 -0.75 4.62 5.02 1ybfB1 TRP 13 HB2 -0.06 0.04 0.13 -0.04 3.23 3.29 1ybfB1 TRP 13 HB3 -0.13 -0.04 -0.09 -0.04 3.23 2.94 1ybfB1 TRP 13 HD1 0.07 -0.05 -0.43 -0.04 7.22 6.77 1ybfB1 TRP 13 HE1 0.06 -0.05 -0.06 -0.04 10.20 10.11 1ybfB1 TRP 13 HE3 -0.21 0.04 -0.08 -0.04 7.59 7.29 1ybfB1 TRP 13 HZ2 0.05 -0.03 -0.04 -0.04 7.44 7.38 1ybfB1 TRP 13 HZ3 0.06 -0.00 -0.05 -0.04 7.13 7.10 1ybfB1 TRP 13 HH2 0.05 -0.03 -0.04 -0.04 7.19 7.13 1ybfB1 LEU 14 H 0.16 0.50 0.15 -0.55 8.37 8.62 1ybfB1 LEU 14 HA 0.09 -0.01 0.28 -0.75 4.35 3.95 1ybfB1 LEU 14 HB2 -0.07 0.09 0.09 -0.04 1.64 1.72 1ybfB1 LEU 14 HB3 0.00 0.08 0.05 -0.04 1.64 1.73 1ybfB1 LEU 14 HG -0.22 -0.02 -0.25 -0.04 1.64 1.11 1ybfB1 LEU 14 HD13 -0.06 -0.03 -0.10 -0.04 0.93 0.70 1ybfB1 LEU 14 HD23 -0.63 0.03 -0.23 -0.04 0.89 0.02 1ybfB1 PRO 15 HA 0.21 0.38 0.44 -0.51 4.44 4.96 1ybfB1 PRO 15 HB2 0.13 0.02 -0.02 -0.04 2.28 2.36 1ybfB1 PRO 15 HB3 0.12 -0.03 -0.01 -0.04 2.02 2.06 1ybfB1 PRO 15 HG2 0.11 0.15 0.10 -0.04 2.03 2.35 1ybfB1 PRO 15 HG3 0.16 -0.10 0.10 -0.04 2.03 2.14 1ybfB1 PRO 15 HD2 0.19 0.04 -0.69 -0.04 3.68 3.17 1ybfB1 PRO 15 HD3 0.11 0.15 -0.03 -0.04 3.65 3.84 1ybfB1 ARG 16 H 0.18 0.29 -0.21 -0.55 8.46 8.17 1ybfB1 ARG 16 HA 0.05 -0.01 0.42 -0.75 4.34 4.04 1ybfB1 ARG 16 HB2 0.07 0.10 0.15 -0.04 1.90 2.18 1ybfB1 ARG 16 HB3 -0.06 -0.09 0.15 -0.04 1.80 1.76 1ybfB1 ARG 16 HG2 0.04 -0.11 0.06 -0.04 1.67 1.62 1ybfB1 ARG 16 HG3 0.11 0.07 0.12 -0.04 1.67 1.93 1ybfB1 ARG 16 HD2 0.07 -0.10 0.09 -0.04 3.22 3.24 1ybfB1 ARG 16 HD3 0.08 0.21 0.15 -0.04 3.22 3.62 1ybfB1 TYR 17 H 0.32 0.39 -0.67 -0.55 8.29 7.77 1ybfB1 TYR 17 HA 0.01 0.06 0.83 -0.75 4.56 4.71 1ybfB1 TYR 17 HB2 0.11 0.11 -0.02 -0.04 3.06 3.23 1ybfB1 TYR 17 HB3 0.09 -0.05 -0.06 -0.04 2.98 2.91 1ybfB1 TYR 17 HD2 0.04 0.13 -0.12 -0.04 7.15 7.15 1ybfB1 TYR 17 HE2 -0.36 -0.03 -0.05 -0.04 6.85 6.36 1ybfB1 THR 18 H 0.22 0.37 0.09 -0.55 8.28 8.41 1ybfB1 THR 18 HA 0.13 0.18 1.01 -0.75 4.39 4.96 1ybfB1 THR 18 HB 0.15 -0.09 -0.01 -0.04 4.32 4.32 1ybfB1 THR 18 HG23 0.31 0.02 -0.22 -0.04 1.22 1.29 1ybfB1 GLN 19 H 0.11 0.81 0.23 -0.55 8.47 9.07 1ybfB1 GLN 19 HA 0.05 -0.00 0.32 -0.75 4.36 3.98 1ybfB1 GLN 19 HB2 0.03 0.47 0.38 -0.04 2.15 2.99 1ybfB1 GLN 19 HB3 0.03 -0.12 0.21 -0.04 2.02 2.10 1ybfB1 GLN 19 HG2 0.03 -0.01 -0.06 -0.04 2.40 2.33 1ybfB1 GLN 19 HG3 0.05 -0.04 -0.25 -0.04 2.39 2.11 1ybfB1 GLN 19 HE21 0.04 -0.10 -0.12 -0.04 6.97 6.75 1ybfB1 GLN 19 HE22 0.06 -0.05 -0.16 -0.04 7.69 7.50 1ybfB1 ARG 20 H 0.08 -0.02 -0.81 -0.55 8.46 7.16 1ybfB1 ARG 20 HA -0.05 0.09 0.61 -0.75 4.34 4.23 1ybfB1 ARG 20 HB2 -0.24 0.04 -0.17 -0.04 1.90 1.49 1ybfB1 ARG 20 HB3 -0.25 -0.01 -0.16 -0.04 1.80 1.33 1ybfB1 ARG 20 HG2 -0.61 0.09 -0.38 -0.04 1.67 0.73 1ybfB1 ARG 20 HG3 -0.30 -0.06 -0.09 -0.04 1.67 1.18 1ybfB1 ARG 20 HD2 -2.17 0.00 -0.25 -0.04 3.22 0.76 1ybfB1 ARG 20 HD3 -0.90 0.06 -0.46 -0.04 3.22 1.87 1ybfB1 GLN 21 H 0.01 0.13 0.10 -0.55 8.47 8.16 1ybfB1 GLN 21 HA 0.13 0.18 0.72 -0.75 4.36 4.64 1ybfB1 GLN 21 HB2 0.05 -0.03 0.07 -0.04 2.15 2.20 1ybfB1 GLN 21 HB3 0.07 -0.03 0.05 -0.04 2.02 2.07 1ybfB1 GLN 21 HG2 0.04 0.07 -0.09 -0.04 2.40 2.38 1ybfB1 GLN 21 HG3 0.04 -0.00 -0.01 -0.04 2.39 2.37 1ybfB1 GLN 21 HE21 0.06 -0.00 -0.11 -0.04 6.97 6.88 1ybfB1 GLN 21 HE22 0.05 0.08 -0.22 -0.04 7.69 7.57 1ybfB1 LEU 22 H 0.13 0.20 0.12 -0.55 8.37 8.28 1ybfB1 LEU 22 HA 0.23 0.10 0.27 -0.75 4.35 4.20 1ybfB1 LEU 22 HB2 0.06 -0.10 0.16 -0.04 1.64 1.73 1ybfB1 LEU 22 HB3 0.03 0.10 -0.02 -0.04 1.64 1.71 1ybfB1 LEU 22 HG -0.05 0.13 -0.00 -0.04 1.64 1.67 1ybfB1 LEU 22 HD13 0.06 -0.01 0.06 -0.04 0.93 1.00 1ybfB1 LEU 22 HD23 -0.00 -0.02 0.13 -0.04 0.89 0.96 1ybfB1 ILE 23 H 0.08 0.02 -0.18 -0.55 8.25 7.62 1ybfB1 ILE 23 HA 0.07 0.20 0.41 -0.75 4.18 4.10 1ybfB1 ILE 23 HB 0.04 0.03 0.07 -0.04 1.89 1.98 1ybfB1 ILE 23 HG12 0.05 -0.11 -0.03 -0.04 1.49 1.36 1ybfB1 ILE 23 HG13 0.04 0.05 -0.21 -0.04 1.21 1.04 1ybfB1 ILE 23 HG23 0.03 -0.00 0.01 -0.04 0.93 0.93 1ybfB1 ILE 23 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.83 1ybfB1 ASP 24 H 0.11 0.56 -0.43 -0.55 8.40 8.09 1ybfB1 ASP 24 HA 0.01 0.06 0.50 -0.75 4.63 4.45 1ybfB1 ASP 24 HB2 -0.07 0.17 0.06 -0.04 2.71 2.83 1ybfB1 ASP 24 HB3 -0.11 -0.05 -0.02 -0.04 2.70 2.48 1ybfB1 PHE 25 H 0.32 0.31 -0.23 -0.55 8.34 8.19 1ybfB1 PHE 25 HA 0.02 -0.07 0.40 -0.75 4.62 4.21 1ybfB1 PHE 25 HB2 -0.00 0.16 0.01 -0.04 3.15 3.28 1ybfB1 PHE 25 HB3 0.00 0.12 -0.12 -0.04 3.06 3.03 1ybfB1 PHE 25 HD2 0.01 0.06 -0.19 -0.04 7.28 7.12 1ybfB1 PHE 25 HE2 0.03 0.01 -0.34 -0.04 7.38 7.04 1ybfB1 PHE 25 HZ 0.05 -0.01 -0.21 -0.04 7.32 7.11 1ybfB1 GLU 26 H 0.13 -0.01 0.04 -0.55 8.60 8.21 1ybfB1 GLU 26 HA 0.10 0.15 0.43 -0.75 4.29 4.22 1ybfB1 GLU 26 HB2 0.12 -0.07 -0.12 -0.04 2.09 1.98 1ybfB1 GLU 26 HB3 0.14 0.20 -0.05 -0.04 1.99 2.24 1ybfB1 GLU 26 HG2 0.05 0.01 -0.22 -0.04 2.34 2.14 1ybfB1 GLU 26 HG3 0.06 -0.16 -0.66 -0.04 2.34 1.54 1ybfB1 PRO 27 HA -0.03 0.20 0.58 -0.51 4.44 4.68 1ybfB1 PRO 27 HB2 -0.18 -0.03 0.13 -0.04 2.28 2.16 1ybfB1 PRO 27 HB3 -0.01 0.11 0.07 -0.04 2.02 2.15 1ybfB1 PRO 27 HG2 0.37 0.04 0.04 -0.04 2.03 2.44 1ybfB1 PRO 27 HG3 0.14 0.02 0.06 -0.04 2.03 2.21 1ybfB1 PRO 27 HD2 0.16 0.06 0.21 -0.04 3.68 4.07 1ybfB1 PRO 27 HD3 0.09 0.19 0.11 -0.04 3.65 4.00 1ybfB1 TYR 28 H 0.22 0.12 -0.31 -0.55 8.29 7.77 1ybfB1 TYR 28 HA 0.03 0.25 1.02 -0.75 4.56 5.11 1ybfB1 TYR 28 HB2 0.03 0.19 0.26 -0.04 3.06 3.49 1ybfB1 TYR 28 HB3 0.03 -0.00 0.04 -0.04 2.98 3.00 1ybfB1 TYR 28 HD2 0.02 -0.02 -0.03 -0.04 7.15 7.09 1ybfB1 TYR 28 HE2 0.01 -0.03 -0.10 -0.04 6.85 6.68 1ybfB1 ILE 29 H 0.02 0.44 0.20 -0.55 8.25 8.36 1ybfB1 ILE 29 HA 0.07 0.18 0.85 -0.75 4.18 4.53 1ybfB1 ILE 29 HB 0.03 -0.03 0.06 -0.04 1.89 1.91 1ybfB1 ILE 29 HG12 0.01 0.01 -0.13 -0.04 1.49 1.34 1ybfB1 ILE 29 HG13 0.01 -0.01 -0.07 -0.04 1.21 1.10 1ybfB1 ILE 29 HG23 0.07 -0.00 -0.10 -0.04 0.93 0.85 1ybfB1 ILE 29 HD13 0.16 0.01 -0.16 -0.04 0.88 0.85 1ybfB1 LEU 30 H 0.02 0.60 0.41 -0.55 8.37 8.85 1ybfB1 LEU 30 HA 0.05 0.27 0.91 -0.75 4.35 4.82 1ybfB1 LEU 30 HB2 -0.08 -0.08 0.07 -0.04 1.64 1.51 1ybfB1 LEU 30 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.58 1ybfB1 LEU 30 HG 0.05 0.03 -0.27 -0.04 1.64 1.40 1ybfB1 LEU 30 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.81 1ybfB1 LEU 30 HD23 0.04 0.03 -0.05 -0.04 0.89 0.87 1ybfB1 LEU 31 H 0.13 0.56 0.27 -0.55 8.37 8.79 1ybfB1 LEU 31 HA 0.16 0.32 1.19 -0.75 4.35 5.27 1ybfB1 LEU 31 HB2 0.34 -0.04 -0.01 -0.04 1.64 1.89 1ybfB1 LEU 31 HB3 0.57 -0.03 0.04 -0.04 1.64 2.18 1ybfB1 LEU 31 HG 0.09 -0.03 -0.31 -0.04 1.64 1.34 1ybfB1 LEU 31 HD13 -0.15 0.01 -0.12 -0.04 0.93 0.63 1ybfB1 LEU 31 HD23 0.17 0.02 0.00 -0.04 0.89 1.04 1ybfB1 THR 32 H 0.05 0.59 0.47 -0.55 8.28 8.84 1ybfB1 THR 32 HA -0.11 0.17 0.62 -0.75 4.39 4.31 1ybfB1 THR 32 HB -0.18 0.14 -0.15 -0.04 4.32 4.10 1ybfB1 THR 32 HG23 -0.09 -0.00 -0.27 -0.04 1.22 0.81 1ybfB1 ASN 33 H -0.85 0.11 0.27 -0.55 8.53 7.51 1ybfB1 ASN 33 HA -0.57 0.10 0.99 -0.75 4.76 4.53 1ybfB1 ASN 33 HB2 -0.37 -0.09 -0.00 -0.04 2.88 2.38 1ybfB1 ASN 33 HB3 -0.48 0.51 0.13 -0.04 2.79 2.91 1ybfB1 ASN 33 HD21 0.27 -0.06 -0.00 -0.04 7.03 7.19 1ybfB1 ASN 33 HD22 -0.25 0.28 0.04 -0.04 7.74 7.77 1ybfB1 PHE 34 H -0.70 0.04 0.15 -0.55 8.34 7.27 1ybfB1 PHE 34 HA -0.03 0.14 0.72 -0.75 4.62 4.70 1ybfB1 PHE 34 HB2 -0.24 -0.00 0.19 -0.04 3.15 3.06 1ybfB1 PHE 34 HB3 0.12 -0.04 0.09 -0.04 3.06 3.19 1ybfB1 PHE 34 HD2 -0.63 0.07 -0.03 -0.04 7.28 6.65 1ybfB1 PHE 34 HE2 -0.10 0.06 -0.07 -0.04 7.38 7.23 1ybfB1 PHE 34 HZ -0.02 -0.04 0.05 -0.04 7.32 7.26 1ybfB1 SER 35 H 0.12 0.26 0.21 -0.55 8.46 8.51 1ybfB1 SER 35 HA -0.04 0.15 0.36 -0.75 4.49 4.21 1ybfB1 SER 35 HB2 -0.19 0.07 0.06 -0.04 3.95 3.86 1ybfB1 SER 35 HB3 -0.02 0.12 0.13 -0.04 3.93 4.12 1ybfB1 HIS 36 H 0.29 0.07 -0.17 -0.55 8.41 8.05 1ybfB1 HIS 36 HA 0.20 0.10 0.38 -0.75 4.63 4.56 1ybfB1 HIS 36 HB2 0.14 0.04 0.09 -0.04 3.26 3.49 1ybfB1 HIS 36 HB3 0.27 -0.06 0.05 -0.04 3.20 3.41 1ybfB1 HIS 36 HD2 0.08 -0.02 -0.01 -0.04 6.97 6.98 1ybfB1 HIS 36 HE1 0.02 0.06 -0.04 -0.04 7.75 7.74 1ybfB1 TYR 37 H 0.52 0.11 -0.35 -0.55 8.29 8.02 1ybfB1 TYR 37 HA -0.07 0.03 0.33 -0.75 4.56 4.09 1ybfB1 TYR 37 HB2 0.06 0.24 0.12 -0.04 3.06 3.44 1ybfB1 TYR 37 HB3 -0.00 0.08 -0.07 -0.04 2.98 2.95 1ybfB1 TYR 37 HD2 0.03 -0.04 0.00 -0.04 7.15 7.10 1ybfB1 TYR 37 HE2 -0.06 0.01 -0.05 -0.04 6.85 6.71 1ybfB1 LEU 38 H 0.12 0.21 -0.28 -0.55 8.37 7.86 1ybfB1 LEU 38 HA 0.10 0.06 0.29 -0.75 4.35 4.04 1ybfB1 LEU 38 HB2 -0.01 0.01 -0.03 -0.04 1.64 1.57 1ybfB1 LEU 38 HB3 -0.10 0.10 0.08 -0.04 1.64 1.68 1ybfB1 LEU 38 HG 0.08 -0.01 -0.28 -0.04 1.64 1.38 1ybfB1 LEU 38 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.74 1ybfB1 LEU 38 HD23 -0.01 0.01 -0.24 -0.04 0.89 0.61 1ybfB1 HIS 39 H 0.08 0.55 -0.20 -0.55 8.41 8.30 1ybfB1 HIS 39 HA 0.14 0.03 0.40 -0.75 4.63 4.44 1ybfB1 HIS 39 HB2 0.21 0.10 0.23 -0.04 3.26 3.77 1ybfB1 HIS 39 HB3 0.14 -0.04 -0.02 -0.04 3.20 3.24 1ybfB1 HIS 39 HD2 0.11 -0.08 -0.08 -0.04 6.97 6.88 1ybfB1 HIS 39 HE1 0.06 0.01 -0.03 -0.04 7.75 7.75 1ybfB1 VAL 40 H 0.21 0.67 0.03 -0.55 8.24 8.60 1ybfB1 VAL 40 HA 0.12 -0.02 0.38 -0.75 4.13 3.86 1ybfB1 VAL 40 HB -0.06 0.10 0.06 -0.04 2.12 2.18 1ybfB1 VAL 40 HG13 -0.04 -0.01 -0.17 -0.04 0.97 0.71 1ybfB1 VAL 40 HG23 -0.04 0.03 -0.02 -0.04 0.95 0.88 1ybfB1 PHE 41 H 0.27 0.57 -0.28 -0.55 8.34 8.35 1ybfB1 PHE 41 HA 0.11 0.02 0.35 -0.75 4.62 4.35 1ybfB1 PHE 41 HB2 0.10 0.00 0.04 -0.04 3.15 3.25 1ybfB1 PHE 41 HB3 0.12 0.08 0.11 -0.04 3.06 3.32 1ybfB1 PHE 41 HD2 0.15 0.01 -0.20 -0.04 7.28 7.20 1ybfB1 PHE 41 HE2 0.06 -0.00 -0.30 -0.04 7.38 7.10 1ybfB1 PHE 41 HZ -0.16 0.14 -0.15 -0.04 7.32 7.11 1ybfB1 ALA 42 H 0.38 0.63 -0.06 -0.55 8.40 8.81 1ybfB1 ALA 42 HA 0.23 0.01 0.32 -0.75 4.34 4.14 1ybfB1 ALA 42 HB3 0.22 0.04 0.04 -0.04 1.41 1.67 1ybfB1 GLU 43 H 0.15 0.53 -0.38 -0.55 8.60 8.35 1ybfB1 GLU 43 HA 0.05 0.00 0.48 -0.75 4.29 4.06 1ybfB1 GLU 43 HB2 0.09 0.14 0.10 -0.04 2.09 2.38 1ybfB1 GLU 43 HB3 0.07 -0.01 0.23 -0.04 1.99 2.24 1ybfB1 GLU 43 HG2 0.02 -0.02 -0.07 -0.04 2.34 2.24 1ybfB1 GLU 43 HG3 0.02 -0.02 0.01 -0.04 2.34 2.31 1ybfB1 HIS 44 H 0.08 0.69 0.16 -0.55 8.41 8.79 1ybfB1 HIS 44 HA -0.14 -0.07 0.35 -0.75 4.63 4.01 1ybfB1 HIS 44 HB2 -0.15 -0.09 0.14 -0.04 3.26 3.12 1ybfB1 HIS 44 HB3 -0.29 0.12 0.14 -0.04 3.20 3.14 1ybfB1 HIS 44 HD2 -0.16 -0.06 0.01 -0.04 6.97 6.71 1ybfB1 HIS 44 HE1 -0.60 -0.01 -0.08 -0.04 7.75 7.02 1ybfB1 TYR 45 H -0.03 0.37 -0.68 -0.55 8.29 7.40 1ybfB1 TYR 45 HA -0.17 0.13 0.87 -0.75 4.56 4.63 1ybfB1 TYR 45 HB2 -0.34 0.15 -0.00 -0.04 3.06 2.82 1ybfB1 TYR 45 HB3 -0.15 -0.09 0.07 -0.04 2.98 2.77 1ybfB1 TYR 45 HD2 -0.78 0.04 -0.05 -0.04 7.15 6.32 1ybfB1 TYR 45 HE2 -0.16 -0.04 -0.07 -0.04 6.85 6.54 1ybfB1 GLY 46 H -0.01 0.76 -0.01 -0.55 8.43 8.62 1ybfB1 GLY 46 HA2 0.01 -0.03 0.41 -0.51 4.01 3.89 1ybfB1 GLY 46 HA3 -0.00 -0.09 0.40 -0.51 4.01 3.81 1ybfB1 VAL 47 H 0.07 0.50 0.04 -0.55 8.24 8.30 1ybfB1 VAL 47 HA 0.04 0.11 0.90 -0.75 4.13 4.43 1ybfB1 VAL 47 HB 0.10 -0.06 0.06 -0.04 2.12 2.18 1ybfB1 VAL 47 HG13 0.06 0.11 0.20 -0.04 0.97 1.30 1ybfB1 VAL 47 HG23 0.03 0.05 -0.10 -0.04 0.95 0.90 1ybfB1 PRO 48 HA 0.08 0.12 0.69 -0.51 4.44 4.81 1ybfB1 PRO 48 HB2 0.05 0.02 -0.01 -0.04 2.28 2.30 1ybfB1 PRO 48 HB3 0.04 0.02 0.07 -0.04 2.02 2.10 1ybfB1 PRO 48 HG2 0.04 0.00 -0.00 -0.04 2.03 2.03 1ybfB1 PRO 48 HG3 0.03 0.02 0.05 -0.04 2.03 2.09 1ybfB1 PRO 48 HD2 0.04 0.11 0.28 -0.04 3.68 4.07 1ybfB1 PRO 48 HD3 0.04 0.15 0.16 -0.04 3.65 3.96 1ybfB1 ILE 49 H 0.09 0.13 0.17 -0.55 8.25 8.09 1ybfB1 ILE 49 HA 0.09 0.35 0.88 -0.75 4.18 4.74 1ybfB1 ILE 49 HB 0.11 -0.03 0.23 -0.04 1.89 2.16 1ybfB1 ILE 49 HG12 0.15 0.10 -0.12 -0.04 1.49 1.57 1ybfB1 ILE 49 HG13 0.16 0.02 -0.06 -0.04 1.21 1.29 1ybfB1 ILE 49 HG23 0.08 -0.08 -0.03 -0.04 0.93 0.86 1ybfB1 ILE 49 HD13 0.26 -0.01 -0.09 -0.04 0.88 1.00 1ybfB1 VAL 50 H 0.03 0.50 0.26 -0.55 8.24 8.48 1ybfB1 VAL 50 HA 0.04 0.17 0.74 -0.75 4.13 4.31 1ybfB1 VAL 50 HB 0.00 0.01 0.10 -0.04 2.12 2.18 1ybfB1 VAL 50 HG13 -0.01 0.02 -0.04 -0.04 0.97 0.90 1ybfB1 VAL 50 HG23 -0.04 0.02 -0.19 -0.04 0.95 0.70 1ybfB1 GLY 51 H 0.05 -0.04 -0.06 -0.55 8.43 7.84 1ybfB1 GLY 51 HA2 0.05 0.38 1.01 -0.51 4.01 4.94 1ybfB1 GLY 51 HA3 0.05 0.04 0.37 -0.51 4.01 3.96 1ybfB1 GLU 52 H 0.08 0.10 -0.12 -0.55 8.60 8.12 1ybfB1 GLU 52 HA 0.07 -0.00 0.34 -0.75 4.29 3.94 1ybfB1 GLU 52 HB2 0.13 0.07 0.11 -0.04 2.09 2.36 1ybfB1 GLU 52 HB3 0.22 -0.01 -0.01 -0.04 1.99 2.15 1ybfB1 GLU 52 HG2 0.32 0.04 -0.27 -0.04 2.34 2.39 1ybfB1 GLU 52 HG3 0.09 -0.03 0.01 -0.04 2.34 2.37 1ybfB1 HIS 53 H 0.22 0.04 -0.17 -0.55 8.41 7.96 1ybfB1 HIS 53 HA 0.02 0.22 1.05 -0.75 4.63 5.16 1ybfB1 HIS 53 HB2 0.01 -0.02 0.04 -0.04 3.26 3.25 1ybfB1 HIS 53 HB3 0.00 -0.02 0.15 -0.04 3.20 3.30 1ybfB1 HIS 53 HD2 0.01 -0.02 0.02 -0.04 6.97 6.93 1ybfB1 HIS 53 HE1 0.03 -0.03 -0.06 -0.04 7.75 7.65 1ybfB1 THR 54 H 0.07 1.02 0.15 -0.55 8.28 8.98 1ybfB1 THR 54 HA 0.01 0.06 0.65 -0.75 4.39 4.36 1ybfB1 THR 54 HB 0.03 0.09 0.15 -0.04 4.32 4.54 1ybfB1 THR 54 HG23 0.04 -0.05 -0.17 -0.04 1.22 1.00 1ybfB1 SER 55 H -0.02 0.19 0.15 -0.55 8.46 8.24 1ybfB1 SER 55 HA 0.01 0.08 0.36 -0.75 4.49 4.19 1ybfB1 SER 55 HB2 0.06 -0.02 0.11 -0.04 3.95 4.07 1ybfB1 SER 55 HB3 -0.04 -0.05 0.10 -0.04 3.93 3.90 1ybfB1 PRO 57 HA 0.05 -0.24 0.17 -0.51 4.44 3.91 1ybfB1 PRO 57 HB2 0.00 -0.07 -0.09 -0.04 2.28 2.08 1ybfB1 PRO 57 HB3 0.03 -0.16 -0.16 -0.04 2.02 1.69 1ybfB1 PRO 57 HG2 -0.00 -0.06 -0.16 -0.04 2.03 1.77 1ybfB1 PRO 57 HG3 0.02 0.18 -0.41 -0.04 2.03 1.78 1ybfB1 PRO 57 HD2 0.01 -0.05 0.40 -0.04 3.68 4.00 1ybfB1 PRO 57 HD3 0.03 0.12 -5.64 -0.04 3.65 -1.89 1ybfB1 ASN 58 H 0.03 -0.07 0.21 -0.55 8.53 8.16 1ybfB1 ASN 58 HA -0.00 0.17 0.79 -0.75 4.76 4.97 1ybfB1 ASN 58 HB2 -0.03 0.16 0.11 -0.04 2.88 3.08 1ybfB1 ASN 58 HB3 0.04 0.05 -0.18 -0.04 2.79 2.66 1ybfB1 ASN 58 HD21 0.01 0.36 -0.07 -0.04 7.03 7.28 1ybfB1 ASN 58 HD22 0.06 0.01 -0.21 -0.04 7.74 7.56 1ybfB1 ALA 59 H -0.05 0.75 0.41 -0.55 8.40 8.96 1ybfB1 ALA 59 HA 0.06 0.13 0.85 -0.75 4.34 4.63 1ybfB1 ALA 59 HB3 0.22 0.01 -0.05 -0.04 1.41 1.56 1ybfB1 SER 60 H 0.10 0.31 0.27 -0.55 8.46 8.58 1ybfB1 SER 60 HA 0.07 0.27 1.09 -0.75 4.49 5.16 1ybfB1 SER 60 HB2 -0.05 -0.03 -0.09 -0.04 3.95 3.74 1ybfB1 SER 60 HB3 0.00 -0.02 0.04 -0.04 3.93 3.92 1ybfB1 ALA 61 H 0.06 0.55 0.19 -0.55 8.40 8.65 1ybfB1 ALA 61 HA -0.08 -0.05 0.46 -0.75 4.34 3.92 1ybfB1 ALA 61 HB3 -0.40 0.09 -0.02 -0.04 1.41 1.03 1ybfB1 GLU 62 H -0.09 0.15 0.14 -0.55 8.60 8.25 1ybfB1 GLU 62 HA -0.05 0.01 0.37 -0.75 4.29 3.87 1ybfB1 GLU 62 HB2 -0.18 0.17 0.14 -0.04 2.09 2.17 1ybfB1 GLU 62 HB3 -0.03 -0.00 0.15 -0.04 1.99 2.07 1ybfB1 GLU 62 HG2 -0.04 -0.02 0.04 -0.04 2.34 2.28 1ybfB1 GLU 62 HG3 -0.30 0.03 -0.25 -0.04 2.34 1.78 1ybfB1 GLY 63 H -0.02 0.04 -0.05 -0.55 8.43 7.86 1ybfB1 GLY 63 HA2 0.03 -0.01 0.29 -0.51 4.01 3.81 1ybfB1 GLY 63 HA3 -0.01 0.11 0.40 -0.51 4.01 4.00 1ybfB1 VAL 64 H 0.01 0.20 -0.58 -0.55 8.24 7.32 1ybfB1 VAL 64 HA 0.11 0.35 1.05 -0.75 4.13 4.89 1ybfB1 VAL 64 HB 0.12 0.08 0.02 -0.04 2.12 2.30 1ybfB1 VAL 64 HG13 0.08 0.01 -0.25 -0.04 0.97 0.76 1ybfB1 VAL 64 HG23 0.06 0.02 -0.18 -0.04 0.95 0.80 1ybfB1 THR 65 H 0.07 0.53 0.20 -0.55 8.28 8.53 1ybfB1 THR 65 HA -0.01 0.20 1.22 -0.75 4.39 5.04 1ybfB1 THR 65 HB 0.12 0.05 0.10 -0.04 4.32 4.55 1ybfB1 THR 65 HG23 -0.07 0.01 -0.22 -0.04 1.22 0.90 1ybfB1 LEU 66 H -0.29 0.67 0.35 -0.55 8.37 8.55 1ybfB1 LEU 66 HA -0.16 0.25 0.94 -0.75 4.35 4.62 1ybfB1 LEU 66 HB2 -0.94 0.02 -0.02 -0.04 1.64 0.65 1ybfB1 LEU 66 HB3 -0.75 -0.04 0.13 -0.04 1.64 0.94 1ybfB1 LEU 66 HG -0.16 -0.06 -0.38 -0.04 1.64 0.99 1ybfB1 LEU 66 HD13 -0.10 0.05 -0.21 -0.04 0.93 0.62 1ybfB1 LEU 66 HD23 -0.20 -0.03 -0.21 -0.04 0.89 0.41 1ybfB1 ILE 67 H 0.01 0.71 0.40 -0.55 8.25 8.82 1ybfB1 ILE 67 HA 0.04 0.18 1.07 -0.75 4.18 4.71 1ybfB1 ILE 67 HB 0.14 -0.02 0.11 -0.04 1.89 2.08 1ybfB1 ILE 67 HG12 0.20 0.00 -0.17 -0.04 1.49 1.48 1ybfB1 ILE 67 HG13 0.14 -0.02 -0.44 -0.04 1.21 0.85 1ybfB1 ILE 67 HG23 0.16 -0.01 -0.36 -0.04 0.93 0.69 1ybfB1 ILE 67 HD13 0.34 0.00 -0.13 -0.04 0.88 1.05 1ybfB1 ASN 68 H 0.02 0.71 0.22 -0.55 8.53 8.94 1ybfB1 ASN 68 HA -0.12 0.21 0.77 -0.75 4.76 4.87 1ybfB1 ASN 68 HB2 -0.05 -0.14 -0.09 -0.04 2.88 2.55 1ybfB1 ASN 68 HB3 -0.02 0.23 0.24 -0.04 2.79 3.19 1ybfB1 ASN 68 HD21 -0.06 0.09 -0.19 -0.04 7.03 6.83 1ybfB1 ASN 68 HD22 -0.05 -0.14 -0.60 -0.04 7.74 6.91 1ybfB1 PHE 69 H -0.16 0.29 0.17 -0.55 8.34 8.09 1ybfB1 PHE 69 HA 0.03 0.17 0.50 -0.75 4.62 4.57 1ybfB1 PHE 69 HB2 -0.02 0.01 0.01 -0.04 3.15 3.10 1ybfB1 PHE 69 HB3 -0.02 -0.01 -0.03 -0.04 3.06 2.96 1ybfB1 PHE 69 HD2 -0.05 -0.06 -0.30 -0.04 7.28 6.83 1ybfB1 PHE 69 HE2 -0.21 -0.05 -0.27 -0.04 7.38 6.82 1ybfB1 PHE 69 HZ -0.60 -0.11 -0.15 -0.04 7.32 6.42 1ybfB1 GLY 70 H -0.46 0.08 -0.14 -0.55 8.43 7.36 1ybfB1 GLY 70 HA2 -0.12 0.07 0.23 -0.51 4.01 3.67 1ybfB1 GLY 70 HA3 0.00 0.26 0.72 -0.51 4.01 4.48 1ybfB1 GLY 72 HA2 0.06 -0.01 0.30 -0.51 4.01 3.86 1ybfB1 GLY 72 HA3 0.07 -0.03 0.24 -0.51 4.01 3.78 1ybfB1 SER 73 H 0.02 0.17 0.13 -0.55 8.46 8.24 1ybfB1 SER 73 HA -0.06 0.11 0.38 -0.75 4.49 4.17 1ybfB1 SER 73 HB2 -0.05 -0.00 0.04 -0.04 3.95 3.89 1ybfB1 SER 73 HB3 -0.03 0.02 0.10 -0.04 3.93 3.97 1ybfB1 ALA 74 H 0.03 0.08 -0.26 -0.55 8.40 7.70 1ybfB1 ALA 74 HA 0.02 0.10 0.41 -0.75 4.34 4.12 1ybfB1 ALA 74 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 1ybfB1 ASN 75 H 0.06 0.26 -0.29 -0.55 8.53 8.01 1ybfB1 ASN 75 HA 0.08 0.11 0.58 -0.75 4.76 4.77 1ybfB1 ASN 75 HB2 0.26 0.09 -0.10 -0.04 2.88 3.08 1ybfB1 ASN 75 HB3 0.30 0.28 -0.01 -0.04 2.79 3.32 1ybfB1 ASN 75 HD21 0.08 -0.04 0.07 -0.04 7.03 7.09 1ybfB1 ASN 75 HD22 0.11 0.00 0.10 -0.04 7.74 7.91 1ybfB1 ALA 76 H -0.05 0.36 -0.16 -0.55 8.40 8.00 1ybfB1 ALA 76 HA -0.93 0.04 0.26 -0.75 4.34 2.95 1ybfB1 ALA 76 HB3 -0.28 -0.00 -0.03 -0.04 1.41 1.06 1ybfB1 ALA 77 H -0.14 0.59 -0.25 -0.55 8.40 8.05 1ybfB1 ALA 77 HA -0.27 0.08 0.23 -0.75 4.34 3.63 1ybfB1 ALA 77 HB3 -0.10 -0.03 -0.01 -0.04 1.41 1.24 1ybfB1 THR 78 H -0.06 0.19 -0.45 -0.55 8.28 7.40 1ybfB1 THR 78 HA -0.02 -0.03 0.32 -0.75 4.39 3.91 1ybfB1 THR 78 HB 0.02 0.10 0.15 -0.04 4.32 4.54 1ybfB1 THR 78 HG23 -0.02 -0.03 -0.11 -0.04 1.22 1.02 1ybfB1 ILE 79 H -0.16 0.55 -0.19 -0.55 8.25 7.90 1ybfB1 ILE 79 HA -0.10 -0.03 0.25 -0.75 4.18 3.55 1ybfB1 ILE 79 HB -0.06 0.01 0.03 -0.04 1.89 1.83 1ybfB1 ILE 79 HG12 0.02 -0.03 -0.05 -0.04 1.49 1.39 1ybfB1 ILE 79 HG13 -0.08 -0.00 0.02 -0.04 1.21 1.11 1ybfB1 ILE 79 HG23 -0.48 0.05 0.02 -0.04 0.93 0.48 1ybfB1 ILE 79 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 1ybfB1 ASP 81 HA -0.07 -0.06 0.33 -0.75 4.63 4.09 1ybfB1 ASP 81 HB2 -0.07 0.17 0.14 -0.04 2.71 2.91 1ybfB1 ASP 81 HB3 -0.10 -0.12 -0.09 -0.04 2.70 2.34 1ybfB1 LEU 82 H -0.10 0.78 -0.34 -0.55 8.37 8.17 1ybfB1 LEU 82 HA -0.08 -0.08 0.47 -0.75 4.35 3.90 1ybfB1 LEU 82 HB2 -0.12 0.08 0.07 -0.04 1.64 1.63 1ybfB1 LEU 82 HB3 -0.10 -0.12 0.04 -0.04 1.64 1.41 1ybfB1 LEU 82 HG -0.15 0.34 0.03 -0.04 1.64 1.82 1ybfB1 LEU 82 HD13 -0.52 -0.03 -0.17 -0.04 0.93 0.16 1ybfB1 LEU 82 HD23 0.03 -0.07 -0.00 -0.04 0.89 0.81 1ybfB1 LEU 83 H -0.10 0.91 0.18 -0.55 8.37 8.81 1ybfB1 LEU 83 HA -0.23 -0.02 0.33 -0.75 4.35 3.68 1ybfB1 LEU 83 HB2 -0.08 0.18 -0.00 -0.04 1.64 1.69 1ybfB1 LEU 83 HB3 -0.09 -0.04 -0.03 -0.04 1.64 1.44 1ybfB1 LEU 83 HG -0.12 0.03 0.05 -0.04 1.64 1.56 1ybfB1 LEU 83 HD13 -0.06 -0.02 -0.07 -0.04 0.93 0.73 1ybfB1 LEU 83 HD23 -0.20 -0.02 -0.04 -0.04 0.89 0.59 1ybfB1 TRP 84 H 0.08 0.44 -0.67 -0.55 7.97 7.28 1ybfB1 TRP 84 HA -0.30 0.09 0.45 -0.75 4.62 4.10 1ybfB1 TRP 84 HB2 -0.14 0.02 0.13 -0.04 3.23 3.19 1ybfB1 TRP 84 HB3 -0.18 0.43 0.18 -0.04 3.23 3.61 1ybfB1 TRP 84 HD1 -0.17 -0.00 -0.23 -0.04 7.22 6.78 1ybfB1 TRP 84 HE1 -0.07 -0.19 -0.12 -0.04 10.20 9.78 1ybfB1 TRP 84 HE3 0.01 0.28 0.11 -0.04 7.59 7.95 1ybfB1 TRP 84 HZ2 0.03 -0.11 -0.01 -0.04 7.44 7.30 1ybfB1 TRP 84 HZ3 0.06 0.10 -0.10 -0.04 7.13 7.15 1ybfB1 TRP 84 HH2 0.03 -0.05 -0.01 -0.04 7.19 7.11 1ybfB1 ALA 85 H -0.12 0.78 -0.24 -0.55 8.40 8.27 1ybfB1 ALA 85 HA -0.34 -0.02 0.36 -0.75 4.34 3.58 1ybfB1 ALA 85 HB3 -0.12 -0.07 -0.09 -0.04 1.41 1.09 1ybfB1 ILE 86 H -0.40 0.33 -0.75 -0.55 8.25 6.88 1ybfB1 ILE 86 HA -0.20 0.10 0.85 -0.75 4.18 4.18 1ybfB1 ILE 86 HB -0.30 0.02 -0.03 -0.04 1.89 1.54 1ybfB1 ILE 86 HG12 -0.10 0.05 -0.04 -0.04 1.49 1.36 1ybfB1 ILE 86 HG13 -0.22 -0.03 -0.44 -0.04 1.21 0.47 1ybfB1 ILE 86 HG23 -0.11 -0.01 -0.30 -0.04 0.93 0.47 1ybfB1 ILE 86 HD13 -0.51 -0.04 -0.11 -0.04 0.88 0.18 1ybfB1 HIS 87 H -0.41 0.29 0.17 -0.55 8.41 7.91 1ybfB1 HIS 87 HA -0.14 0.05 0.35 -0.75 4.63 4.13 1ybfB1 HIS 87 HB2 -0.21 0.13 -0.07 -0.04 3.26 3.07 1ybfB1 HIS 87 HB3 -0.19 -0.01 0.18 -0.04 3.20 3.14 1ybfB1 HIS 87 HD2 -0.42 0.12 0.05 -0.04 6.97 6.68 1ybfB1 HIS 87 HE1 -0.77 -0.15 -0.04 -0.04 7.75 6.76 1ybfB1 PRO 88 HA -0.10 0.04 0.39 -0.51 4.44 4.26 1ybfB1 PRO 88 HB2 -0.06 -0.01 -0.18 -0.04 2.28 1.99 1ybfB1 PRO 88 HB3 -0.07 0.02 -0.02 -0.04 2.02 1.91 1ybfB1 PRO 88 HG2 -0.06 -0.03 -0.06 -0.04 2.03 1.84 1ybfB1 PRO 88 HG3 -0.08 0.04 -0.05 -0.04 2.03 1.90 1ybfB1 PRO 88 HD2 -0.04 0.09 0.02 -0.04 3.68 3.71 1ybfB1 PRO 88 HD3 -0.12 0.21 0.10 -0.04 3.65 3.80 1ybfB1 LYS 89 H -0.31 0.69 0.41 -0.55 8.42 8.67 1ybfB1 LYS 89 HA -0.13 0.14 0.72 -0.75 4.32 4.30 1ybfB1 LYS 89 HB2 -0.84 0.04 0.10 -0.04 1.87 1.13 1ybfB1 LYS 89 HB3 -0.28 -0.08 0.09 -0.04 1.79 1.49 1ybfB1 LYS 89 HG2 -0.11 0.04 0.07 -0.04 1.46 1.41 1ybfB1 LYS 89 HG3 -0.18 0.02 0.08 -0.04 1.46 1.33 1ybfB1 LYS 89 HD2 -0.05 -0.04 0.00 -0.04 1.69 1.57 1ybfB1 LYS 89 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 1ybfB1 LYS 89 HE2 0.05 -0.03 -0.00 -0.04 2.99 2.97 1ybfB1 LYS 89 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 1ybfB1 ALA 90 H -0.20 0.16 -0.01 -0.55 8.40 7.80 1ybfB1 ALA 90 HA -0.04 0.33 0.35 -0.75 4.34 4.23 1ybfB1 ALA 90 HB3 -0.01 0.02 -0.04 -0.04 1.41 1.34 1ybfB1 VAL 91 H 0.00 0.60 0.33 -0.55 8.24 8.62 1ybfB1 VAL 91 HA 0.03 0.21 0.94 -0.75 4.13 4.55 1ybfB1 VAL 91 HB -0.00 0.06 -0.07 -0.04 2.12 2.07 1ybfB1 VAL 91 HG13 0.02 -0.04 -0.30 -0.04 0.97 0.61 1ybfB1 VAL 91 HG23 -0.02 -0.02 -0.23 -0.04 0.95 0.65 1ybfB1 ILE 92 H 0.06 0.48 0.19 -0.55 8.25 8.44 1ybfB1 ILE 92 HA 0.07 0.48 1.09 -0.75 4.18 5.07 1ybfB1 ILE 92 HB 0.05 -0.00 0.12 -0.04 1.89 2.01 1ybfB1 ILE 92 HG12 0.03 0.06 -0.15 -0.04 1.49 1.39 1ybfB1 ILE 92 HG13 0.05 -0.03 -0.37 -0.04 1.21 0.82 1ybfB1 ILE 92 HG23 0.02 -0.04 -0.29 -0.04 0.93 0.58 1ybfB1 ILE 92 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.73 1ybfB1 PHE 93 H 0.19 0.92 0.39 -0.55 8.34 9.29 1ybfB1 PHE 93 HA 0.02 0.06 0.80 -0.75 4.62 4.75 1ybfB1 PHE 93 HB2 0.02 0.04 -0.02 -0.04 3.15 3.15 1ybfB1 PHE 93 HB3 0.02 0.02 0.13 -0.04 3.06 3.19 1ybfB1 PHE 93 HD2 0.09 0.03 -0.23 -0.04 7.28 7.14 1ybfB1 PHE 93 HE2 -0.04 -0.11 -0.17 -0.04 7.38 7.02 1ybfB1 PHE 93 HZ -0.03 -0.06 -0.07 -0.04 7.32 7.12 1ybfB1 LEU 94 H -0.25 0.76 0.36 -0.55 8.37 8.69 1ybfB1 LEU 94 HA -0.28 0.32 1.00 -0.75 4.35 4.63 1ybfB1 LEU 94 HB2 -0.35 -0.05 0.23 -0.04 1.64 1.43 1ybfB1 LEU 94 HB3 -0.87 -0.04 0.03 -0.04 1.64 0.72 1ybfB1 LEU 94 HG -0.11 0.05 -0.25 -0.04 1.64 1.30 1ybfB1 LEU 94 HD13 -0.07 -0.02 -0.09 -0.04 0.93 0.71 1ybfB1 LEU 94 HD23 -0.13 0.01 -0.12 -0.04 0.89 0.61 1ybfB1 GLY 95 H -0.38 0.42 0.18 -0.55 8.43 8.10 1ybfB1 GLY 95 HA2 -0.48 0.09 0.93 -0.51 4.01 4.04 1ybfB1 GLY 95 HA3 -0.64 0.01 0.33 -0.51 4.01 3.20 1ybfB1 LYS 96 H 0.17 0.11 0.21 -0.55 8.42 8.36 1ybfB1 LYS 96 HA 0.14 0.32 1.04 -0.75 4.32 5.07 1ybfB1 LYS 96 HB2 0.39 -0.07 0.08 -0.04 1.87 2.22 1ybfB1 LYS 96 HB3 0.14 0.01 0.07 -0.04 1.79 1.97 1ybfB1 LYS 96 HG2 0.11 0.12 -0.04 -0.04 1.46 1.60 1ybfB1 LYS 96 HG3 0.39 -0.09 -0.12 -0.04 1.46 1.61 1ybfB1 LYS 96 HD2 -0.20 -0.04 -0.02 -0.04 1.69 1.39 1ybfB1 LYS 96 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.58 1ybfB1 LYS 96 HE2 -0.20 -0.01 -0.01 -0.04 2.99 2.72 1ybfB1 LYS 96 HE3 -0.08 0.04 -0.10 -0.04 2.99 2.81 1ybfB1 CYS 97 H 0.10 0.52 0.26 -0.55 8.50 8.83 1ybfB1 CYS 97 HA 0.15 0.09 0.66 -0.75 4.58 4.72 1ybfB1 CYS 97 HB2 0.12 0.10 -0.10 -0.04 2.97 3.05 1ybfB1 CYS 97 HB3 0.12 0.02 -0.40 -0.04 2.97 2.67 1ybfB1 GLY 98 H 0.18 0.61 0.34 -0.55 8.43 9.01 1ybfB1 GLY 98 HA2 0.11 0.11 0.70 -0.51 4.01 4.42 1ybfB1 GLY 98 HA3 0.22 0.01 0.37 -0.51 4.01 4.10 1ybfB1 GLY 99 H 0.07 0.28 0.23 -0.55 8.43 8.46 1ybfB1 GLY 99 HA2 0.03 0.17 0.75 -0.51 4.01 4.44 1ybfB1 GLY 99 HA3 0.01 0.00 0.34 -0.51 4.01 3.85 1ybfB1 LEU 100 H -0.02 0.52 0.31 -0.55 8.37 8.62 1ybfB1 LEU 100 HA 0.02 0.16 0.85 -0.75 4.35 4.62 1ybfB1 LEU 100 HB2 -0.04 0.10 -0.32 -0.04 1.64 1.34 1ybfB1 LEU 100 HB3 -0.05 0.00 -0.12 -0.04 1.64 1.44 1ybfB1 LEU 100 HG 0.05 -0.08 -0.40 -0.04 1.64 1.16 1ybfB1 LEU 100 HD13 -0.13 -0.01 -0.30 -0.04 0.93 0.45 1ybfB1 LEU 100 HD23 0.15 0.03 -0.18 -0.04 0.89 0.85 1ybfB1 LYS 101 H -0.12 0.19 0.21 -0.55 8.42 8.15 1ybfB1 LYS 101 HA -0.13 0.09 0.47 -0.75 4.32 3.99 1ybfB1 LYS 101 HB2 -0.39 0.01 0.13 -0.04 1.87 1.59 1ybfB1 LYS 101 HB3 -0.37 -0.04 0.03 -0.04 1.79 1.37 1ybfB1 LYS 101 HG2 -0.15 0.01 0.17 -0.04 1.46 1.45 1ybfB1 LYS 101 HG3 -0.30 0.04 0.09 -0.04 1.46 1.25 1ybfB1 LYS 101 HD2 -0.11 0.07 0.03 -0.04 1.69 1.63 1ybfB1 LYS 101 HD3 -0.21 -0.03 0.04 -0.04 1.68 1.44 1ybfB1 LYS 101 HE2 -0.07 -0.00 0.01 -0.04 2.99 2.89 1ybfB1 LYS 101 HE3 -0.11 -0.09 0.07 -0.04 2.99 2.82 1ybfB1 LEU 102 H -0.11 0.16 0.18 -0.55 8.37 8.05 1ybfB1 LEU 102 HA -0.06 0.10 0.29 -0.75 4.35 3.93 1ybfB1 LEU 102 HB2 -0.06 0.01 0.18 -0.04 1.64 1.72 1ybfB1 LEU 102 HB3 -0.06 0.01 0.01 -0.04 1.64 1.56 1ybfB1 LEU 102 HG -0.03 -0.01 0.13 -0.04 1.64 1.69 1ybfB1 LEU 102 HD13 -0.03 0.01 0.05 -0.04 0.93 0.92 1ybfB1 LEU 102 HD23 -0.03 -0.00 0.03 -0.04 0.89 0.85 1ybfB1 GLU 103 H -0.21 0.08 -0.81 -0.55 8.60 7.11 1ybfB1 GLU 103 HA -0.03 0.19 0.84 -0.75 4.29 4.53 1ybfB1 GLU 103 HB2 -0.19 0.04 -0.03 -0.04 2.09 1.87 1ybfB1 GLU 103 HB3 0.04 0.01 0.09 -0.04 1.99 2.09 1ybfB1 GLU 103 HG2 -0.02 0.02 -0.07 -0.04 2.34 2.23 1ybfB1 GLU 103 HG3 -0.04 0.08 -0.27 -0.04 2.34 2.07 1ybfB1 ASN 104 H -0.10 0.45 -0.09 -0.55 8.53 8.24 1ybfB1 ASN 104 HA -0.11 -0.01 0.28 -0.75 4.76 4.16 1ybfB1 ASN 104 HB2 -0.00 -0.05 -0.06 -0.04 2.88 2.73 1ybfB1 ASN 104 HB3 -0.03 0.10 -0.03 -0.04 2.79 2.79 1ybfB1 ASN 104 HD21 -0.01 -0.01 -0.07 -0.04 7.03 6.91 1ybfB1 ASN 104 HD22 -0.02 0.14 -0.11 -0.04 7.74 7.71 1ybfB1 ALA 105 H 0.03 -0.01 -0.11 -0.55 8.40 7.76 1ybfB1 ALA 105 HA 0.05 -0.08 0.37 -0.75 4.34 3.93 1ybfB1 ALA 105 HB3 0.15 0.09 0.14 -0.04 1.41 1.75 1ybfB1 LEU 106 H 0.02 0.01 0.08 -0.55 8.37 7.94 1ybfB1 LEU 106 HA -0.03 0.04 0.17 -0.75 4.35 3.77 1ybfB1 LEU 106 HB2 0.02 -0.01 0.09 -0.04 1.64 1.70 1ybfB1 LEU 106 HB3 -0.01 0.05 0.06 -0.04 1.64 1.70 1ybfB1 LEU 106 HG -0.01 -0.09 0.06 -0.04 1.64 1.57 1ybfB1 LEU 106 HD13 0.01 0.00 0.01 -0.04 0.93 0.92 1ybfB1 LEU 106 HD23 0.01 0.01 0.04 -0.04 0.89 0.91 1ybfB1 GLY 107 H -0.25 0.34 0.18 -0.55 8.43 8.16 1ybfB1 GLY 107 HA2 -1.18 -0.06 0.45 -0.51 4.01 2.70 1ybfB1 GLY 107 HA3 -0.19 0.11 0.63 -0.51 4.01 4.05 1ybfB1 ASP 108 H -0.12 0.31 -0.54 -0.55 8.40 7.50 1ybfB1 ASP 108 HA -0.18 0.08 0.53 -0.75 4.63 4.31 1ybfB1 ASP 108 HB2 0.13 0.43 0.19 -0.04 2.71 3.41 1ybfB1 ASP 108 HB3 0.26 -0.05 0.01 -0.04 2.70 2.88 1ybfB1 TYR 109 H 0.02 0.24 0.28 -0.55 8.29 8.28 1ybfB1 TYR 109 HA -0.03 0.28 1.08 -0.75 4.56 5.13 1ybfB1 TYR 109 HB2 0.02 0.05 0.17 -0.04 3.06 3.26 1ybfB1 TYR 109 HB3 0.01 -0.00 -0.05 -0.04 2.98 2.89 1ybfB1 TYR 109 HD2 -0.12 0.09 -0.13 -0.04 7.15 6.95 1ybfB1 TYR 109 HE2 -0.41 -0.04 -0.10 -0.04 6.85 6.25 1ybfB1 LEU 110 H 0.21 0.78 0.26 -0.55 8.37 9.07 1ybfB1 LEU 110 HA 0.32 0.12 0.87 -0.75 4.35 4.90 1ybfB1 LEU 110 HB2 0.20 -0.00 -0.22 -0.04 1.64 1.58 1ybfB1 LEU 110 HB3 0.15 -0.02 -0.07 -0.04 1.64 1.66 1ybfB1 LEU 110 HG 0.13 0.01 -0.56 -0.04 1.64 1.18 1ybfB1 LEU 110 HD13 0.18 0.02 -0.49 -0.04 0.93 0.61 1ybfB1 LEU 110 HD23 0.09 -0.01 -0.38 -0.04 0.89 0.55 1ybfB1 LEU 111 H 0.26 0.96 0.16 -0.55 8.37 9.20 1ybfB1 LEU 111 HA 0.06 0.20 0.85 -0.75 4.35 4.71 1ybfB1 LEU 111 HB2 -0.08 -0.05 0.01 -0.04 1.64 1.48 1ybfB1 LEU 111 HB3 0.14 -0.02 0.21 -0.04 1.64 1.92 1ybfB1 LEU 111 HG -0.00 0.04 -0.14 -0.04 1.64 1.50 1ybfB1 LEU 111 HD13 -0.09 0.04 0.07 -0.04 0.93 0.91 1ybfB1 LEU 111 HD23 -0.25 -0.00 -0.04 -0.04 0.89 0.56 1ybfB1 PRO 112 HA 0.08 0.21 0.46 -0.51 4.44 4.69 1ybfB1 PRO 112 HB2 0.06 0.02 -0.09 -0.04 2.28 2.23 1ybfB1 PRO 112 HB3 0.08 -0.08 -0.11 -0.04 2.02 1.87 1ybfB1 PRO 112 HG2 0.07 0.06 0.04 -0.04 2.03 2.15 1ybfB1 PRO 112 HG3 0.10 -0.05 -0.12 -0.04 2.03 1.92 1ybfB1 PRO 112 HD2 0.07 0.27 0.21 -0.04 3.68 4.19 1ybfB1 PRO 112 HD3 0.10 0.15 -0.12 -0.04 3.65 3.74 1ybfB1 ILE 113 H 0.06 0.67 0.45 -0.55 8.25 8.88 1ybfB1 ILE 113 HA 0.05 0.16 0.79 -0.75 4.18 4.43 1ybfB1 ILE 113 HB 0.06 -0.02 0.15 -0.04 1.89 2.04 1ybfB1 ILE 113 HG12 0.05 0.10 -0.06 -0.04 1.49 1.55 1ybfB1 ILE 113 HG13 0.03 0.02 -0.38 -0.04 1.21 0.84 1ybfB1 ILE 113 HG23 0.09 -0.01 0.07 -0.04 0.93 1.04 1ybfB1 ILE 113 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.80 1ybfB1 ALA 114 H 0.03 0.18 0.11 -0.55 8.40 8.18 1ybfB1 ALA 114 HA -0.01 0.24 0.39 -0.75 4.34 4.21 1ybfB1 ALA 114 HB3 -0.00 0.05 0.09 -0.04 1.41 1.50 1ybfB1 ALA 115 H -0.02 0.54 0.26 -0.55 8.40 8.64 1ybfB1 ALA 115 HA 0.00 0.00 0.95 -0.75 4.34 4.54 1ybfB1 ALA 115 HB3 -0.03 -0.00 -0.07 -0.04 1.41 1.27 1ybfB1 ILE 116 H -0.03 0.43 0.30 -0.55 8.25 8.40 1ybfB1 ILE 116 HA -0.01 0.18 0.74 -0.75 4.18 4.34 1ybfB1 ILE 116 HB 0.06 -0.14 0.25 -0.04 1.89 2.01 1ybfB1 ILE 116 HG12 0.08 0.04 0.00 -0.04 1.49 1.56 1ybfB1 ILE 116 HG13 0.04 0.10 -0.03 -0.04 1.21 1.28 1ybfB1 ILE 116 HG23 0.13 0.00 -0.10 -0.04 0.93 0.92 1ybfB1 ILE 116 HD13 0.05 -0.01 -0.20 -0.04 0.88 0.68 1ybfB1 ARG 117 H -0.03 0.28 0.17 -0.55 8.46 8.32 1ybfB1 ARG 117 HA -0.11 0.03 0.49 -0.75 4.34 4.01 1ybfB1 ARG 117 HB2 -0.02 0.08 0.22 -0.04 1.90 2.15 1ybfB1 ARG 117 HB3 -0.03 -0.11 0.18 -0.04 1.80 1.80 1ybfB1 ARG 117 HG2 -0.04 -0.01 -0.02 -0.04 1.67 1.55 1ybfB1 ARG 117 HG3 -0.04 0.02 0.08 -0.04 1.67 1.70 1ybfB1 ARG 117 HD2 -0.01 0.11 -0.01 -0.04 3.22 3.27 1ybfB1 ARG 117 HD3 -0.00 0.13 0.08 -0.04 3.22 3.39 1ybfB1 GLY 118 H -0.38 0.56 0.01 -0.55 8.43 8.08 1ybfB1 GLY 118 HA2 -0.02 0.12 0.67 -0.51 4.01 4.26 1ybfB1 GLY 118 HA3 -0.27 0.00 0.39 -0.51 4.01 3.63 1ybfB1 GLU 119 H -0.08 0.11 -0.49 -0.55 8.60 7.59 1ybfB1 GLU 119 HA -0.02 0.16 0.94 -0.75 4.29 4.61 1ybfB1 GLU 119 HB2 -0.03 -0.07 0.04 -0.04 2.09 1.99 1ybfB1 GLU 119 HB3 -0.06 0.03 -0.34 -0.04 1.99 1.59 1ybfB1 GLU 119 HG2 -0.08 -0.03 -0.15 -0.04 2.34 2.04 1ybfB1 GLU 119 HG3 -0.12 0.07 -0.16 -0.04 2.34 2.09 1ybfB1 GLY 120 H -0.01 0.24 -0.07 -0.55 8.43 8.04 1ybfB1 GLY 120 HA2 0.01 0.09 0.35 -0.51 4.01 3.95 1ybfB1 GLY 120 HA3 0.01 0.12 0.35 -0.51 4.01 3.98 1ybfB1 THR 121 H 0.01 0.51 0.22 -0.55 8.28 8.48 1ybfB1 THR 121 HA 0.06 0.06 0.29 -0.75 4.39 4.04 1ybfB1 THR 121 HB -0.04 -0.03 -0.08 -0.04 4.32 4.13 1ybfB1 THR 121 HG23 0.05 0.05 -0.11 -0.04 1.22 1.17 1ybfB1 SER 122 H -0.02 -0.03 -0.45 -0.55 8.46 7.41 1ybfB1 SER 122 HA -0.03 0.11 0.34 -0.75 4.49 4.16 1ybfB1 SER 122 HB2 -0.02 0.15 -0.01 -0.04 3.95 4.03 1ybfB1 SER 122 HB3 -0.06 -0.01 -0.05 -0.04 3.93 3.77 1ybfB1 ASN 123 H 0.04 0.52 -0.13 -0.55 8.53 8.41 1ybfB1 ASN 123 HA 0.04 0.20 0.40 -0.75 4.76 4.64 1ybfB1 ASN 123 HB2 0.02 0.07 0.03 -0.04 2.88 2.96 1ybfB1 ASN 123 HB3 0.01 -0.05 0.07 -0.04 2.79 2.78 1ybfB1 ASN 123 HD21 0.01 -0.03 0.06 -0.04 7.03 7.04 1ybfB1 ASN 123 HD22 0.01 -0.02 0.04 -0.04 7.74 7.73 1ybfB1 ASP 124 H 0.14 0.55 -0.44 -0.55 8.40 8.10 1ybfB1 ASP 124 HA -0.06 0.05 0.57 -0.75 4.63 4.44 1ybfB1 ASP 124 HB2 0.07 0.18 0.07 -0.04 2.71 2.99 1ybfB1 ASP 124 HB3 -0.25 -0.03 0.09 -0.04 2.70 2.47 1ybfB1 TYR 125 H 0.21 0.46 -0.25 -0.55 8.29 8.16 1ybfB1 TYR 125 HA -0.08 0.18 1.01 -0.75 4.56 4.91 1ybfB1 TYR 125 HB2 -0.05 0.08 0.07 -0.04 3.06 3.11 1ybfB1 TYR 125 HB3 -0.09 0.01 -0.05 -0.04 2.98 2.81 1ybfB1 TYR 125 HD2 -0.10 0.03 -0.05 -0.04 7.15 6.98 1ybfB1 TYR 125 HE2 -0.11 -0.01 -0.06 -0.04 6.85 6.63 1ybfB1 LEU 126 H 0.09 0.37 0.15 -0.55 8.37 8.43 1ybfB1 LEU 126 HA 0.01 0.16 0.80 -0.75 4.35 4.56 1ybfB1 LEU 126 HB2 0.07 0.03 0.00 -0.04 1.64 1.70 1ybfB1 LEU 126 HB3 0.05 -0.03 0.07 -0.04 1.64 1.69 1ybfB1 LEU 126 HG 0.06 -0.06 -0.42 -0.04 1.64 1.19 1ybfB1 LEU 126 HD13 0.16 -0.01 -0.05 -0.04 0.93 0.99 1ybfB1 LEU 126 HD23 -0.04 0.03 0.04 -0.04 0.89 0.88 1ybfB1 PRO 127 HA 0.01 0.04 0.44 -0.51 4.44 4.41 1ybfB1 PRO 127 HB2 0.01 -0.05 0.06 -0.04 2.28 2.27 1ybfB1 PRO 127 HB3 0.00 -0.02 0.13 -0.04 2.02 2.09 1ybfB1 PRO 127 HG2 -0.00 0.04 0.08 -0.04 2.03 2.11 1ybfB1 PRO 127 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 1ybfB1 PRO 127 HD2 0.01 0.11 0.20 -0.04 3.68 3.97 1ybfB1 PRO 127 HD3 -0.01 0.21 0.17 -0.04 3.65 3.98 1ybfB1 GLU 128 H 0.01 0.09 0.20 -0.55 8.60 8.35 1ybfB1 GLU 128 HA 0.02 0.16 0.41 -0.75 4.29 4.12 1ybfB1 GLU 128 HB2 0.01 -0.05 0.07 -0.04 2.09 2.08 1ybfB1 GLU 128 HB3 0.01 0.01 0.07 -0.04 1.99 2.04 1ybfB1 GLU 128 HG2 0.01 0.06 0.11 -0.04 2.34 2.47 1ybfB1 GLU 128 HG3 0.01 -0.02 0.13 -0.04 2.34 2.41 1ybfB1 GLU 129 H 0.01 -0.03 -0.28 -0.55 8.60 7.76 1ybfB1 GLU 129 HA 0.01 0.03 0.31 -0.75 4.29 3.89 1ybfB1 GLU 129 HB2 0.01 0.03 -0.12 -0.04 2.09 1.98 1ybfB1 GLU 129 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 1ybfB1 GLU 129 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 1ybfB1 GLU 129 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 1ybfB1 VAL 130 H 0.03 0.27 -0.45 -0.55 8.24 7.53 1ybfB1 VAL 130 HA 0.03 0.05 0.56 -0.75 4.13 4.02 1ybfB1 VAL 130 HB 0.06 0.10 0.03 -0.04 2.12 2.28 1ybfB1 VAL 130 HG13 0.15 0.04 -0.08 -0.04 0.97 1.03 1ybfB1 VAL 130 HG23 0.05 -0.05 -0.00 -0.04 0.95 0.91 1ybfB1 PRO 131 HA -0.01 0.04 0.54 -0.51 4.44 4.50 1ybfB1 PRO 131 HB2 -0.03 0.04 -0.00 -0.04 2.28 2.25 1ybfB1 PRO 131 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.06 1ybfB1 PRO 131 HG2 -0.05 0.01 0.05 -0.04 2.03 2.00 1ybfB1 PRO 131 HG3 -0.02 -0.01 0.08 -0.04 2.03 2.03 1ybfB1 PRO 131 HD2 0.00 -0.01 0.27 -0.04 3.68 3.90 1ybfB1 PRO 131 HD3 0.00 0.36 0.34 -0.04 3.65 4.31 1ybfB1 SER 132 H -0.03 0.10 0.24 -0.55 8.46 8.23 1ybfB1 SER 132 HA -0.04 0.18 0.69 -0.75 4.49 4.56 1ybfB1 SER 132 HB2 -0.04 0.01 0.26 -0.04 3.95 4.14 1ybfB1 SER 132 HB3 -0.04 -0.02 0.02 -0.04 3.93 3.85 1ybfB1 LEU 133 H -0.13 0.26 0.17 -0.55 8.37 8.12 1ybfB1 LEU 133 HA -0.06 0.12 0.86 -0.75 4.35 4.51 1ybfB1 LEU 133 HB2 -0.27 -0.02 -0.03 -0.04 1.64 1.28 1ybfB1 LEU 133 HB3 -0.10 0.10 0.10 -0.04 1.64 1.70 1ybfB1 LEU 133 HG -0.12 -0.04 -0.70 -0.04 1.64 0.74 1ybfB1 LEU 133 HD13 -0.17 -0.02 -0.05 -0.04 0.93 0.65 1ybfB1 LEU 133 HD23 -0.05 0.01 0.01 -0.04 0.89 0.82 1ybfB1 PRO 134 HA -0.02 0.21 0.67 -0.51 4.44 4.80 1ybfB1 PRO 134 HB2 0.01 0.01 0.10 -0.04 2.28 2.36 1ybfB1 PRO 134 HB3 0.01 0.01 0.01 -0.04 2.02 2.02 1ybfB1 PRO 134 HG2 0.03 -0.04 -0.20 -0.04 2.03 1.78 1ybfB1 PRO 134 HG3 0.03 0.13 0.01 -0.04 2.03 2.16 1ybfB1 PRO 134 HD2 -0.01 0.17 0.11 -0.04 3.68 3.91 1ybfB1 PRO 134 HD3 -0.00 0.06 -0.22 -0.04 3.65 3.45 1ybfB1 SER 135 H 0.01 0.22 0.19 -0.55 8.46 8.34 1ybfB1 SER 135 HA 0.03 0.15 0.59 -0.75 4.49 4.51 1ybfB1 SER 135 HB2 0.05 0.11 0.14 -0.04 3.95 4.21 1ybfB1 SER 135 HB3 0.02 0.02 0.20 -0.04 3.93 4.13 1ybfB1 PHE 136 H 0.17 0.22 0.15 -0.55 8.34 8.32 1ybfB1 PHE 136 HA -0.02 0.11 0.34 -0.75 4.62 4.31 1ybfB1 PHE 136 HB2 -0.02 0.09 0.13 -0.04 3.15 3.31 1ybfB1 PHE 136 HB3 -0.00 -0.03 0.15 -0.04 3.06 3.13 1ybfB1 PHE 136 HD2 -0.00 0.02 -0.01 -0.04 7.28 7.24 1ybfB1 PHE 136 HE2 0.01 0.02 -0.04 -0.04 7.38 7.32 1ybfB1 PHE 136 HZ 0.01 0.01 -0.04 -0.04 7.32 7.26 1ybfB1 SER 137 H 0.04 0.14 -0.09 -0.55 8.46 7.99 1ybfB1 SER 137 HA -0.35 0.06 0.33 -0.75 4.49 3.77 1ybfB1 SER 137 HB2 -0.05 0.07 0.01 -0.04 3.95 3.94 1ybfB1 SER 137 HB3 -0.00 0.01 0.08 -0.04 3.93 3.98 1ybfB1 VAL 138 H -0.04 0.05 -0.40 -0.55 8.24 7.30 1ybfB1 VAL 138 HA -0.04 0.07 0.32 -0.75 4.13 3.73 1ybfB1 VAL 138 HB -0.01 0.03 0.10 -0.04 2.12 2.19 1ybfB1 VAL 138 HG13 0.00 0.08 -0.23 -0.04 0.97 0.79 1ybfB1 VAL 138 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.81 1ybfB1 LEU 139 H -0.07 0.70 -0.03 -0.55 8.37 8.43 1ybfB1 LEU 139 HA -0.05 0.01 0.38 -0.75 4.35 3.94 1ybfB1 LEU 139 HB2 0.01 -0.00 0.06 -0.04 1.64 1.66 1ybfB1 LEU 139 HB3 -0.05 0.07 0.19 -0.04 1.64 1.82 1ybfB1 LEU 139 HG -0.01 -0.04 -0.23 -0.04 1.64 1.32 1ybfB1 LEU 139 HD13 0.01 0.02 -0.02 -0.04 0.93 0.89 1ybfB1 LEU 139 HD23 0.14 -0.01 0.00 -0.04 0.89 0.98 1ybfB1 ARG 140 H -0.36 0.83 -0.11 -0.55 8.46 8.27 1ybfB1 ARG 140 HA -0.18 -0.02 0.33 -0.75 4.34 3.71 1ybfB1 ARG 140 HB2 -0.91 0.07 0.06 -0.04 1.90 1.08 1ybfB1 ARG 140 HB3 -0.37 0.07 0.02 -0.04 1.80 1.47 1ybfB1 ARG 140 HG2 -0.13 -0.04 0.01 -0.04 1.67 1.47 1ybfB1 ARG 140 HG3 -0.19 -0.03 -0.00 -0.04 1.67 1.41 1ybfB1 ARG 140 HD2 -0.25 -0.02 -0.05 -0.04 3.22 2.86 1ybfB1 ARG 140 HD3 -0.15 0.03 -0.08 -0.04 3.22 2.98 1ybfB1 ALA 141 H -0.15 0.65 -0.16 -0.55 8.40 8.19 1ybfB1 ALA 141 HA -0.08 -0.04 0.41 -0.75 4.34 3.88 1ybfB1 ALA 141 HB3 -0.05 0.05 0.10 -0.04 1.41 1.47 1ybfB1 ILE 142 H -0.09 0.65 -0.09 -0.55 8.25 8.18 1ybfB1 ILE 142 HA -0.09 0.00 0.35 -0.75 4.18 3.68 1ybfB1 ILE 142 HB -0.12 0.18 0.13 -0.04 1.89 2.03 1ybfB1 ILE 142 HG12 -0.05 -0.04 -0.07 -0.04 1.49 1.28 1ybfB1 ILE 142 HG13 -0.05 0.18 0.01 -0.04 1.21 1.31 1ybfB1 ILE 142 HG23 -0.16 -0.01 -0.20 -0.04 0.93 0.51 1ybfB1 ILE 142 HD13 -0.02 -0.01 -0.25 -0.04 0.88 0.55 1ybfB1 SER 143 H -0.16 0.59 -0.19 -0.55 8.46 8.15 1ybfB1 SER 143 HA -0.49 -0.04 0.32 -0.75 4.49 3.52 1ybfB1 SER 143 HB2 -0.14 0.03 0.08 -0.04 3.95 3.87 1ybfB1 SER 143 HB3 -0.10 0.30 0.19 -0.04 3.93 4.28 1ybfB1 SER 144 H -0.09 0.54 -0.28 -0.55 8.46 8.08 1ybfB1 SER 144 HA -0.02 -0.03 0.54 -0.75 4.49 4.23 1ybfB1 SER 144 HB2 -0.05 0.16 0.16 -0.04 3.95 4.18 1ybfB1 SER 144 HB3 -0.02 -0.09 0.05 -0.04 3.93 3.83 1ybfB1 ALA 145 H -0.08 0.61 -0.02 -0.55 8.40 8.37 1ybfB1 ALA 145 HA -0.03 0.02 0.42 -0.75 4.34 3.99 1ybfB1 ALA 145 HB3 -0.05 0.01 -0.00 -0.04 1.41 1.32 1ybfB1 ILE 146 H -0.11 0.50 -0.28 -0.55 8.25 7.81 1ybfB1 ILE 146 HA -0.06 0.08 0.39 -0.75 4.18 3.84 1ybfB1 ILE 146 HB -0.17 0.11 -0.02 -0.04 1.89 1.78 1ybfB1 ILE 146 HG12 -0.23 -0.02 -0.13 -0.04 1.49 1.06 1ybfB1 ILE 146 HG13 -0.24 0.33 -0.07 -0.04 1.21 1.18 1ybfB1 ILE 146 HG23 0.13 -0.00 -0.33 -0.04 0.93 0.69 1ybfB1 ILE 146 HD13 -0.38 -0.03 -0.18 -0.04 0.88 0.25 1ybfB1 GLN 147 H 0.01 0.31 -0.24 -0.55 8.47 8.00 1ybfB1 GLN 147 HA 0.06 0.12 0.54 -0.75 4.36 4.33 1ybfB1 GLN 147 HB2 0.03 0.08 0.15 -0.04 2.15 2.37 1ybfB1 GLN 147 HB3 0.04 -0.08 0.08 -0.04 2.02 2.02 1ybfB1 GLN 147 HG2 0.19 -0.05 0.03 -0.04 2.40 2.53 1ybfB1 GLN 147 HG3 0.10 0.58 0.23 -0.04 2.39 3.26 1ybfB1 GLN 147 HE21 0.10 -0.07 -0.03 -0.04 6.97 6.93 1ybfB1 GLN 147 HE22 0.25 0.01 -0.01 -0.04 7.69 7.90 1ybfB1 ASN 148 H 0.00 0.65 -0.09 -0.55 8.53 8.54 1ybfB1 ASN 148 HA 0.01 -0.01 0.40 -0.75 4.76 4.40 1ybfB1 ASN 148 HB2 -0.01 0.09 0.14 -0.04 2.88 3.07 1ybfB1 ASN 148 HB3 -0.00 -0.07 0.20 -0.04 2.79 2.87 1ybfB1 ASN 148 HD21 -0.01 -0.07 -0.00 -0.04 7.03 6.91 1ybfB1 ASN 148 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.65 1ybfB1 LYS 149 H 0.01 0.16 -1.39 -0.55 8.42 6.65 1ybfB1 LYS 149 HA 0.01 0.08 0.63 -0.75 4.32 4.29 1ybfB1 LYS 149 HB2 0.01 0.12 -0.02 -0.04 1.87 1.94 1ybfB1 LYS 149 HB3 0.02 -0.09 0.17 -0.04 1.79 1.85 1ybfB1 LYS 149 HG2 0.00 0.08 -0.38 -0.04 1.46 1.13 1ybfB1 LYS 149 HG3 0.00 0.00 -0.02 -0.04 1.46 1.40 1ybfB1 LYS 149 HD2 0.01 -0.08 0.06 -0.04 1.69 1.65 1ybfB1 LYS 149 HD3 0.01 0.03 0.15 -0.04 1.68 1.83 1ybfB1 LYS 149 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 1ybfB1 LYS 149 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 1ybfB1 GLY 150 H 0.01 0.62 0.14 -0.55 8.43 8.66 1ybfB1 GLY 150 HA2 0.01 0.04 0.44 -0.51 4.01 3.99 1ybfB1 GLY 150 HA3 0.01 -0.09 0.37 -0.51 4.01 3.79 1ybfB1 LYS 151 H 0.04 0.31 -0.41 -0.55 8.42 7.80 1ybfB1 LYS 151 HA 0.04 0.07 0.79 -0.75 4.32 4.46 1ybfB1 LYS 151 HB2 0.08 0.09 0.06 -0.04 1.87 2.06 1ybfB1 LYS 151 HB3 0.08 0.04 0.02 -0.04 1.79 1.89 1ybfB1 LYS 151 HG2 0.27 -0.01 0.05 -0.04 1.46 1.72 1ybfB1 LYS 151 HG3 0.18 -0.01 0.16 -0.04 1.46 1.75 1ybfB1 LYS 151 HD2 0.07 0.05 0.19 -0.04 1.69 1.95 1ybfB1 LYS 151 HD3 0.12 0.01 0.07 -0.04 1.68 1.83 1ybfB1 LYS 151 HE2 0.08 -0.01 0.12 -0.04 2.99 3.14 1ybfB1 LYS 151 HE3 0.09 -0.04 0.06 -0.04 2.99 3.06 1ybfB1 ASP 152 H 0.05 0.13 0.18 -0.55 8.40 8.21 1ybfB1 ASP 152 HA -0.06 0.25 1.04 -0.75 4.63 5.11 1ybfB1 ASP 152 HB2 -0.13 -0.04 0.08 -0.04 2.71 2.58 1ybfB1 ASP 152 HB3 -0.35 0.01 -0.03 -0.04 2.70 2.29 1ybfB1 TYR 153 H -0.42 0.24 0.18 -0.55 8.29 7.74 1ybfB1 TYR 153 HA -0.12 0.14 0.91 -0.75 4.56 4.74 1ybfB1 TYR 153 HB2 0.03 0.01 -0.08 -0.04 3.06 2.98 1ybfB1 TYR 153 HB3 -0.02 0.03 -0.29 -0.04 2.98 2.66 1ybfB1 TYR 153 HD2 -0.01 0.09 -0.32 -0.04 7.15 6.87 1ybfB1 TYR 153 HE2 -0.00 0.01 -0.07 -0.04 6.85 6.75 1ybfB1 TRP 154 H 0.24 0.79 0.36 -0.55 7.97 8.82 1ybfB1 TRP 154 HA 0.01 0.12 0.83 -0.75 4.62 4.82 1ybfB1 TRP 154 HB2 0.08 0.04 0.16 -0.04 3.23 3.47 1ybfB1 TRP 154 HB3 0.05 -0.01 0.04 -0.04 3.23 3.27 1ybfB1 TRP 154 HD1 0.02 0.01 -0.09 -0.04 7.22 7.12 1ybfB1 TRP 154 HE1 -0.00 0.21 0.02 -0.04 10.20 10.39 1ybfB1 TRP 154 HE3 -0.01 -0.02 0.12 -0.04 7.59 7.64 1ybfB1 TRP 154 HZ2 -0.00 0.05 -0.03 -0.04 7.44 7.41 1ybfB1 TRP 154 HZ3 -0.02 -0.02 0.02 -0.04 7.13 7.06 1ybfB1 TRP 154 HH2 -0.01 -0.03 -0.02 -0.04 7.19 7.08 1ybfB1 THR 155 H 0.40 0.20 0.22 -0.55 8.28 8.55 1ybfB1 THR 155 HA 0.24 0.33 0.91 -0.75 4.39 5.12 1ybfB1 THR 155 HB 0.19 -0.02 0.04 -0.04 4.32 4.49 1ybfB1 THR 155 HG23 0.12 -0.02 -0.13 -0.04 1.22 1.15 1ybfB1 GLY 156 H 0.12 0.41 0.21 -0.55 8.43 8.62 1ybfB1 GLY 156 HA2 0.07 0.08 0.29 -0.51 4.01 3.94 1ybfB1 GLY 156 HA3 0.07 0.09 0.62 -0.51 4.01 4.28 1ybfB1 THR 157 H 0.04 0.17 0.23 -0.55 8.28 8.16 1ybfB1 THR 157 HA 0.04 0.34 1.11 -0.75 4.39 5.13 1ybfB1 THR 157 HB 0.02 0.01 -0.15 -0.04 4.32 4.16 1ybfB1 THR 157 HG23 0.02 0.02 -0.17 -0.04 1.22 1.05 1ybfB1 VAL 158 H 0.03 0.57 0.41 -0.55 8.24 8.70 1ybfB1 VAL 158 HA 0.05 0.21 0.93 -0.75 4.13 4.57 1ybfB1 VAL 158 HB 0.05 -0.01 0.01 -0.04 2.12 2.12 1ybfB1 VAL 158 HG13 0.07 -0.02 -0.45 -0.04 0.97 0.53 1ybfB1 VAL 158 HG23 0.08 0.01 -0.27 -0.04 0.95 0.73 1ybfB1 TYR 159 H 0.10 0.87 0.39 -0.55 8.29 9.10 1ybfB1 TYR 159 HA -0.07 -0.01 0.86 -0.75 4.56 4.59 1ybfB1 TYR 159 HB2 -0.19 0.01 0.09 -0.04 3.06 2.94 1ybfB1 TYR 159 HB3 -0.18 0.00 0.19 -0.04 2.98 2.96 1ybfB1 TYR 159 HD2 -0.21 -0.04 -0.08 -0.04 7.15 6.79 1ybfB1 TYR 159 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.71 1ybfB1 THR 160 H -0.43 0.47 0.31 -0.55 8.28 8.08 1ybfB1 THR 160 HA -0.09 0.33 0.95 -0.75 4.39 4.83 1ybfB1 THR 160 HB -0.17 -0.00 0.10 -0.04 4.32 4.21 1ybfB1 THR 160 HG23 -0.05 0.01 -0.02 -0.04 1.22 1.11 1ybfB1 THR 161 H -0.02 0.60 0.33 -0.55 8.28 8.64 1ybfB1 THR 161 HA -0.06 0.34 0.73 -0.75 4.39 4.65 1ybfB1 THR 161 HB 0.27 0.07 -0.12 -0.04 4.32 4.50 1ybfB1 THR 161 HG23 0.10 0.02 -0.06 -0.04 1.22 1.24 1ybfB1 ASN 162 H 0.05 0.24 0.19 -0.55 8.53 8.46 1ybfB1 ASN 162 HA 0.05 0.20 0.89 -0.75 4.76 5.15 1ybfB1 ASN 162 HB2 0.04 0.03 0.13 -0.04 2.88 3.04 1ybfB1 ASN 162 HB3 0.04 0.01 0.25 -0.04 2.79 3.04 1ybfB1 ASN 162 HD21 0.01 0.25 0.15 -0.04 7.03 7.40 1ybfB1 ASN 162 HD22 0.02 -0.02 0.02 -0.04 7.74 7.72 1ybfB1 ARG 163 H 0.09 0.11 -0.29 -0.55 8.46 7.81 1ybfB1 ARG 163 HA 0.08 0.17 0.97 -0.75 4.34 4.80 1ybfB1 ARG 163 HB2 -0.02 0.01 -0.06 -0.04 1.90 1.79 1ybfB1 ARG 163 HB3 -0.08 0.00 0.08 -0.04 1.80 1.77 1ybfB1 ARG 163 HG2 0.06 -0.03 -0.43 -0.04 1.67 1.22 1ybfB1 ARG 163 HG3 -0.01 0.01 -0.04 -0.04 1.67 1.60 1ybfB1 ARG 163 HD2 -0.22 0.01 -0.02 -0.04 3.22 2.95 1ybfB1 ARG 163 HD3 -0.77 -0.03 -0.04 -0.04 3.22 2.34 1ybfB1 ARG 164 H 0.13 0.20 0.08 -0.55 8.46 8.31 1ybfB1 ARG 164 HA 0.27 0.12 0.41 -0.75 4.34 4.39 1ybfB1 ARG 164 HB2 0.09 -0.04 0.12 -0.04 1.90 2.04 1ybfB1 ARG 164 HB3 0.10 0.01 0.00 -0.04 1.80 1.87 1ybfB1 ARG 164 HG2 0.13 0.02 -0.05 -0.04 1.67 1.73 1ybfB1 ARG 164 HG3 0.10 0.03 0.03 -0.04 1.67 1.79 1ybfB1 ARG 164 HD2 0.07 0.00 0.02 -0.04 3.22 3.27 1ybfB1 ARG 164 HD3 0.08 -0.01 -0.00 -0.04 3.22 3.25 1ybfB1 VAL 165 H 0.12 0.11 -0.01 -0.55 8.24 7.90 1ybfB1 VAL 165 HA -0.02 0.09 0.74 -0.75 4.13 4.19 1ybfB1 VAL 165 HB 0.13 0.02 0.19 -0.04 2.12 2.42 1ybfB1 VAL 165 HG13 0.24 -0.00 -0.09 -0.04 0.97 1.08 1ybfB1 VAL 165 HG23 0.05 0.01 0.01 -0.04 0.95 0.99 1ybfB1 TRP 166 H -0.48 0.05 0.25 -0.55 7.97 7.24 1ybfB1 TRP 166 HA -0.48 0.09 0.72 -0.75 4.62 4.19 1ybfB1 TRP 166 HB2 -0.30 -0.05 0.09 -0.04 3.23 2.93 1ybfB1 TRP 166 HB3 -0.49 0.10 -0.25 -0.04 3.23 2.55 1ybfB1 TRP 166 HD1 -0.01 0.17 -0.39 -0.04 7.22 6.95 1ybfB1 TRP 166 HE1 0.12 0.01 0.01 -0.04 10.20 10.29 1ybfB1 TRP 166 HE3 0.25 -0.10 -0.27 -0.04 7.59 7.42 1ybfB1 TRP 166 HZ2 0.10 -0.02 -0.05 -0.04 7.44 7.43 1ybfB1 TRP 166 HZ3 0.04 0.01 -0.13 -0.04 7.13 7.01 1ybfB1 TRP 166 HH2 0.03 0.06 -0.11 -0.04 7.19 7.13 1ybfB1 GLU 167 H -0.65 0.03 0.18 -0.55 8.60 7.62 1ybfB1 GLU 167 HA -0.60 0.15 0.36 -0.75 4.29 3.45 1ybfB1 GLU 167 HB2 -0.32 -0.01 0.11 -0.04 2.09 1.83 1ybfB1 GLU 167 HB3 -0.32 0.07 0.20 -0.04 1.99 1.91 1ybfB1 GLU 167 HG2 -0.49 0.05 0.07 -0.04 2.34 1.93 1ybfB1 GLU 167 HG3 -1.41 0.05 0.04 -0.04 2.34 0.98 1ybfB1 TYR 168 H -0.28 -0.16 -1.13 -0.55 8.29 6.17 1ybfB1 TYR 168 HA -0.01 0.25 0.85 -0.75 4.56 4.90 1ybfB1 TYR 168 HB2 -0.01 0.03 0.02 -0.04 3.06 3.07 1ybfB1 TYR 168 HB3 -0.04 0.01 -0.15 -0.04 2.98 2.76 1ybfB1 TYR 168 HD2 -0.01 -0.04 -0.25 -0.04 7.15 6.80 1ybfB1 TYR 168 HE2 0.01 0.03 -0.09 -0.04 6.85 6.76 1ybfB1 ASP 169 H -0.83 0.02 0.02 -0.55 8.40 7.06 1ybfB1 ASP 169 HA -0.07 0.07 0.46 -0.75 4.63 4.34 1ybfB1 ASP 169 HB2 -0.71 0.07 0.21 -0.04 2.71 2.24 1ybfB1 ASP 169 HB3 -0.09 0.07 0.34 -0.04 2.70 2.97 1ybfB1 GLU 170 H 0.08 0.39 0.40 -0.55 8.60 8.92 1ybfB1 GLU 170 HA 0.08 0.07 0.31 -0.75 4.29 4.00 1ybfB1 GLU 170 HB2 0.06 -0.03 0.16 -0.04 2.09 2.24 1ybfB1 GLU 170 HB3 0.05 0.02 0.02 -0.04 1.99 2.04 1ybfB1 GLU 170 HG2 0.07 0.16 0.14 -0.04 2.34 2.67 1ybfB1 GLU 170 HG3 0.05 0.01 0.06 -0.04 2.34 2.42 1ybfB1 LYS 171 H 0.07 0.07 -0.31 -0.55 8.42 7.69 1ybfB1 LYS 171 HA 0.05 0.12 0.46 -0.75 4.32 4.19 1ybfB1 PHE 172 H 0.21 0.26 -0.16 -0.55 8.34 8.09 1ybfB1 PHE 172 HA 0.02 0.05 0.45 -0.75 4.62 4.39 1ybfB1 PHE 172 HB2 0.01 -0.09 0.17 -0.04 3.15 3.20 1ybfB1 PHE 172 HB3 0.11 0.15 0.16 -0.04 3.06 3.44 1ybfB1 PHE 172 HD2 -0.07 0.01 -0.05 -0.04 7.28 7.13 1ybfB1 PHE 172 HE2 -0.68 0.03 -0.04 -0.04 7.38 6.65 1ybfB1 PHE 172 HZ -0.07 0.00 -0.02 -0.04 7.32 7.18 1ybfB1 LYS 173 H 0.22 0.44 -0.05 -0.55 8.42 8.47 1ybfB1 LYS 173 HA 0.02 0.02 0.30 -0.75 4.32 3.91 1ybfB1 ASP 174 H 0.03 0.51 -0.36 -0.55 8.40 8.03 1ybfB1 ASP 174 HA -0.04 0.00 0.31 -0.75 4.63 4.15 1ybfB1 ASP 174 HB2 0.02 0.21 0.26 -0.04 2.71 3.16 1ybfB1 ASP 174 HB3 0.01 0.02 0.06 -0.04 2.70 2.75 1ybfB1 TYR 175 H 0.02 0.53 -0.08 -0.55 8.29 8.21 1ybfB1 TYR 175 HA -0.17 -0.00 0.41 -0.75 4.56 4.04 1ybfB1 TYR 175 HB2 -0.15 -0.01 0.14 -0.04 3.06 3.00 1ybfB1 TYR 175 HB3 -0.37 0.07 0.26 -0.04 2.98 2.91 1ybfB1 TYR 175 HD2 -0.42 -0.01 0.01 -0.04 7.15 6.68 1ybfB1 TYR 175 HE2 -0.12 0.00 -0.06 -0.04 6.85 6.63 1ybfB1 LEU 176 H -0.60 0.64 0.02 -0.55 8.37 7.88 1ybfB1 LEU 176 HA -1.10 -0.08 0.31 -0.75 4.35 2.72 1ybfB1 LEU 176 HB2 -0.56 0.17 0.13 -0.04 1.64 1.33 1ybfB1 LEU 176 HB3 -0.43 0.04 -0.08 -0.04 1.64 1.12 1ybfB1 LEU 176 HG -0.74 -0.04 -0.06 -0.04 1.64 0.76 1ybfB1 LEU 176 HD13 -1.74 -0.01 -0.02 -0.04 0.93 -0.89 1ybfB1 LEU 176 HD23 -0.90 -0.01 -0.14 -0.04 0.89 -0.21 1ybfB1 ARG 177 H -0.28 0.53 -0.49 -0.55 8.46 7.67 1ybfB1 ARG 177 HA -0.24 -0.02 0.39 -0.75 4.34 3.71 1ybfB1 ARG 177 HB2 -0.16 0.28 0.18 -0.04 1.90 2.17 1ybfB1 ARG 177 HB3 -0.17 -0.09 0.02 -0.04 1.80 1.52 1ybfB1 ARG 177 HG2 -0.11 -0.06 0.01 -0.04 1.67 1.46 1ybfB1 ARG 177 HG3 -0.11 0.27 0.01 -0.04 1.67 1.80 1ybfB1 ARG 177 HD2 -0.06 -0.01 -0.01 -0.04 3.22 3.10 1ybfB1 ARG 177 HD3 -0.07 -0.03 -0.01 -0.04 3.22 3.07 1ybfB1 SER 178 H -0.26 0.62 0.13 -0.55 8.46 8.40 1ybfB1 SER 178 HA -0.33 -0.01 0.42 -0.75 4.49 3.81 1ybfB1 SER 178 HB2 -0.06 -0.07 0.09 -0.04 3.95 3.86 1ybfB1 SER 178 HB3 -0.08 -0.05 0.15 -0.04 3.93 3.92 1ybfB1 THR 179 H -0.45 0.39 -0.55 -0.55 8.28 7.12 1ybfB1 THR 179 HA -0.15 0.02 0.38 -0.75 4.39 3.89 1ybfB1 THR 179 HB -0.44 0.52 0.21 -0.04 4.32 4.57 1ybfB1 THR 179 HG23 -0.07 -0.07 -0.10 -0.04 1.22 0.94 1ybfB1 HIS 180 H -0.35 0.54 -0.22 -0.55 8.41 7.83 1ybfB1 HIS 180 HA -0.09 0.04 0.31 -0.75 4.63 4.14 1ybfB1 HIS 180 HB2 -0.05 0.28 0.03 -0.04 3.26 3.48 1ybfB1 HIS 180 HB3 -0.05 -0.11 0.18 -0.04 3.20 3.18 1ybfB1 HIS 180 HD2 -0.04 0.07 -0.10 -0.04 6.97 6.85 1ybfB1 HIS 180 HE1 -0.04 -0.08 0.00 -0.04 7.75 7.59 1ybfB1 ALA 181 H -0.12 0.05 -0.49 -0.55 8.40 7.29 1ybfB1 ALA 181 HA 0.00 -0.01 0.37 -0.75 4.34 3.95 1ybfB1 ALA 181 HB3 -0.05 0.00 -0.05 -0.04 1.41 1.28 1ybfB1 SER 182 H 0.01 0.52 0.36 -0.55 8.46 8.80 1ybfB1 SER 182 HA -0.06 0.10 0.65 -0.75 4.49 4.43 1ybfB1 SER 182 HB2 0.03 0.05 -0.02 -0.04 3.95 3.97 1ybfB1 SER 182 HB3 -0.03 -0.05 0.02 -0.04 3.93 3.84 1ybfB1 GLY 183 H 0.02 0.27 0.11 -0.55 8.43 8.28 1ybfB1 GLY 183 HA2 0.04 0.06 0.49 -0.51 4.01 4.09 1ybfB1 GLY 183 HA3 0.06 0.10 0.31 -0.51 4.01 3.97 1ybfB1 VAL 184 H 0.13 0.57 0.29 -0.55 8.24 8.67 1ybfB1 VAL 184 HA 0.11 0.31 1.08 -0.75 4.13 4.88 1ybfB1 VAL 184 HB 0.27 -0.07 0.09 -0.04 2.12 2.37 1ybfB1 VAL 184 HG13 0.12 0.02 -0.03 -0.04 0.97 1.03 1ybfB1 VAL 184 HG23 -0.19 -0.01 -0.16 -0.04 0.95 0.55 1ybfB1 ASP 185 H 0.10 0.67 0.30 -0.55 8.40 8.92 1ybfB1 ASP 185 HA 0.16 0.12 0.52 -0.75 4.63 4.68 1ybfB1 ASP 185 HB2 0.17 0.23 0.21 -0.04 2.71 3.28 1ybfB1 ASP 185 HB3 0.13 0.00 -0.33 -0.04 2.70 2.46 1ybfB1 GLU 187 HA -0.04 -0.11 0.17 -0.75 4.29 3.56 1ybfB1 GLU 187 HB2 -0.06 0.02 -0.08 -0.04 2.09 1.93 1ybfB1 GLU 187 HB3 -0.15 0.03 -0.08 -0.04 1.99 1.75 1ybfB1 GLU 187 HG2 0.26 0.18 0.02 -0.04 2.34 2.76 1ybfB1 GLU 187 HG3 0.08 -0.15 -0.07 -0.04 2.34 2.15 1ybfB1 THR 188 H 0.08 0.18 -0.06 -0.55 8.28 7.92 1ybfB1 THR 188 HA -0.04 0.12 0.18 -0.75 4.39 3.90 1ybfB1 THR 188 HB 0.06 -0.09 -0.11 -0.04 4.32 4.14 1ybfB1 THR 188 HG23 0.09 0.03 -0.29 -0.04 1.22 1.02 1ybfB1 ALA 189 H -0.05 0.03 -0.24 -0.55 8.40 7.60 1ybfB1 ALA 189 HA -0.05 0.17 0.31 -0.75 4.34 4.01 1ybfB1 ALA 189 HB3 -0.08 -0.02 -0.12 -0.04 1.41 1.14 1ybfB1 THR 190 H -0.11 0.04 -0.39 -0.55 8.28 7.27 1ybfB1 THR 190 HA -0.15 0.01 0.38 -0.75 4.39 3.88 1ybfB1 THR 190 HB -0.17 0.16 0.02 -0.04 4.32 4.29 1ybfB1 THR 190 HG23 -0.19 0.04 -0.14 -0.04 1.22 0.89 1ybfB1 LEU 191 H -0.20 0.41 -0.25 -0.55 8.37 7.78 1ybfB1 LEU 191 HA -0.27 0.10 0.12 -0.75 4.35 3.54 1ybfB1 LEU 191 HB2 -0.22 0.10 -0.02 -0.04 1.64 1.46 1ybfB1 LEU 191 HB3 -0.25 0.04 -0.04 -0.04 1.64 1.35 1ybfB1 LEU 191 HG -0.48 0.01 -0.13 -0.04 1.64 1.00 1ybfB1 LEU 191 HD13 -1.00 -0.04 -0.23 -0.04 0.93 -0.38 1ybfB1 LEU 191 HD23 -0.75 0.03 -0.10 -0.04 0.89 0.04 1ybfB1 THR 193 HA 0.07 -0.03 0.32 -0.75 4.39 3.99 1ybfB1 THR 193 HB -0.11 -0.06 0.13 -0.04 4.32 4.24 1ybfB1 THR 193 HG23 -0.00 0.01 -0.16 -0.04 1.22 1.03 1ybfB1 VAL 194 H -0.25 0.65 -0.22 -0.55 8.24 7.87 1ybfB1 VAL 194 HA -0.38 0.00 0.43 -0.75 4.13 3.43 1ybfB1 VAL 194 HB -0.35 0.10 -0.03 -0.04 2.12 1.80 1ybfB1 VAL 194 HG13 -0.36 0.03 -0.04 -0.04 0.97 0.57 1ybfB1 VAL 194 HG23 -1.10 -0.03 -0.02 -0.04 0.95 -0.25 1ybfB1 GLY 195 H -0.12 0.42 -0.08 -0.55 8.43 8.10 1ybfB1 GLY 195 HA2 -0.05 0.03 0.34 -0.51 4.01 3.83 1ybfB1 GLY 195 HA3 -0.03 0.21 0.31 -0.51 4.01 3.99 1ybfB1 PHE 196 H 0.14 0.16 -0.18 -0.55 8.34 7.91 1ybfB1 PHE 196 HA -0.01 0.01 0.29 -0.75 4.62 4.16 1ybfB1 PHE 196 HB2 -0.02 0.05 0.04 -0.04 3.15 3.17 1ybfB1 PHE 196 HB3 -0.04 0.12 0.09 -0.04 3.06 3.19 1ybfB1 PHE 196 HD2 -0.01 0.02 -0.04 -0.04 7.28 7.22 1ybfB1 PHE 196 HE2 0.00 -0.04 -0.03 -0.04 7.38 7.27 1ybfB1 PHE 196 HZ 0.00 -0.06 -0.02 -0.04 7.32 7.20 1ybfB1 ALA 197 H -0.00 0.56 -0.22 -0.55 8.40 8.19 1ybfB1 ALA 197 HA -0.28 -0.04 0.39 -0.75 4.34 3.65 1ybfB1 ALA 197 HB3 -0.03 0.02 0.10 -0.04 1.41 1.47 1ybfB1 ASN 198 H -0.07 0.61 -0.29 -0.55 8.53 8.24 1ybfB1 ASN 198 HA -0.32 -0.00 0.53 -0.75 4.76 4.21 1ybfB1 ASN 198 HB2 0.03 0.11 0.08 -0.04 2.88 3.06 1ybfB1 ASN 198 HB3 0.26 -0.09 0.15 -0.04 2.79 3.06 1ybfB1 ASN 198 HD21 -0.08 -0.11 0.03 -0.04 7.03 6.82 1ybfB1 ASN 198 HD22 -0.11 0.42 -0.02 -0.04 7.74 8.00 1ybfB1 LYS 199 H -0.07 0.44 -0.93 -0.55 8.42 7.31 1ybfB1 LYS 199 HA 0.04 0.01 0.26 -0.75 4.32 3.87 1ybfB1 LYS 199 HB2 0.27 0.01 -0.28 -0.04 1.87 1.84 1ybfB1 LYS 199 HB3 0.12 -0.06 0.21 -0.04 1.79 2.01 1ybfB1 LYS 199 HG2 -0.03 -0.07 0.05 -0.04 1.46 1.38 1ybfB1 LYS 199 HG3 -0.10 0.15 0.02 -0.04 1.46 1.49 1ybfB1 LYS 199 HD2 0.05 -0.04 0.02 -0.04 1.69 1.69 1ybfB1 LYS 199 HD3 -0.02 -0.08 0.02 -0.04 1.68 1.56 1ybfB1 LYS 199 HE2 -0.03 0.03 0.01 -0.04 2.99 2.96 1ybfB1 LYS 199 HE3 0.21 0.07 -0.06 -0.04 2.99 3.16 1ybfB1 ILE 200 H 0.10 0.61 -0.28 -0.55 8.25 8.13 1ybfB1 ILE 200 HA 0.08 0.28 0.77 -0.75 4.18 4.55 1ybfB1 ILE 200 HB 0.04 -0.06 0.02 -0.04 1.89 1.86 1ybfB1 ILE 200 HG12 0.11 0.03 -0.14 -0.04 1.49 1.45 1ybfB1 ILE 200 HG13 0.20 0.28 -0.31 -0.04 1.21 1.33 1ybfB1 ILE 200 HG23 0.00 0.00 -0.26 -0.04 0.93 0.63 1ybfB1 ILE 200 HD13 0.05 -0.05 -0.22 -0.04 0.88 0.61 1ybfB1 PRO 201 HA 0.06 0.02 0.22 -0.51 4.44 4.23 1ybfB1 PRO 201 HB2 0.02 -0.05 0.09 -0.04 2.28 2.30 1ybfB1 PRO 201 HB3 0.04 -0.07 0.05 -0.04 2.02 2.01 1ybfB1 PRO 201 HG2 -0.02 0.05 -0.40 -0.04 2.03 1.62 1ybfB1 PRO 201 HG3 0.00 0.06 0.04 -0.04 2.03 2.09 1ybfB1 PRO 201 HD2 0.02 0.30 0.11 -0.04 3.68 4.07 1ybfB1 PRO 201 HD3 0.05 0.13 0.01 -0.04 3.65 3.79 1ybfB1 GLY 203 HA2 0.03 -0.10 0.26 -0.51 4.01 3.68 1ybfB1 GLY 203 HA3 0.02 -0.05 0.14 -0.51 4.01 3.60 1ybfB1 ALA 204 H 0.04 0.21 0.14 -0.55 8.40 8.25 1ybfB1 ALA 204 HA 0.10 0.29 0.97 -0.75 4.34 4.95 1ybfB1 ALA 204 HB3 0.18 -0.02 -0.10 -0.04 1.41 1.43 1ybfB1 LEU 205 H 0.01 0.66 0.26 -0.55 8.37 8.75 1ybfB1 LEU 205 HA 0.04 0.14 0.76 -0.75 4.35 4.53 1ybfB1 LEU 205 HB2 -0.02 0.04 -0.13 -0.04 1.64 1.48 1ybfB1 LEU 205 HB3 0.08 0.01 0.09 -0.04 1.64 1.78 1ybfB1 LEU 205 HG 0.11 -0.07 -0.22 -0.04 1.64 1.42 1ybfB1 LEU 205 HD13 -0.24 0.01 -0.12 -0.04 0.93 0.53 1ybfB1 LEU 205 HD23 -0.16 0.02 -0.15 -0.04 0.89 0.55 1ybfB1 LEU 206 H 0.12 0.56 0.19 -0.55 8.37 8.69 1ybfB1 LEU 206 HA 0.11 0.32 1.06 -0.75 4.35 5.09 1ybfB1 LEU 206 HB2 0.11 -0.01 -0.07 -0.04 1.64 1.63 1ybfB1 LEU 206 HB3 0.09 -0.02 -0.35 -0.04 1.64 1.33 1ybfB1 LEU 206 HG 0.10 0.07 -0.23 -0.04 1.64 1.54 1ybfB1 LEU 206 HD13 0.13 -0.01 -0.26 -0.04 0.93 0.75 1ybfB1 LEU 206 HD23 0.03 0.00 -0.34 -0.04 0.89 0.54 1ybfB1 LEU 207 H 0.10 0.66 0.43 -0.55 8.37 9.02 1ybfB1 LEU 207 HA -0.23 0.23 0.75 -0.75 4.35 4.34 1ybfB1 LEU 207 HB2 -0.18 0.02 0.04 -0.04 1.64 1.48 1ybfB1 LEU 207 HB3 -0.01 -0.13 0.09 -0.04 1.64 1.55 1ybfB1 LEU 207 HG -0.42 0.06 -0.05 -0.04 1.64 1.18 1ybfB1 LEU 207 HD13 -1.04 0.06 -0.08 -0.04 0.93 -0.17 1ybfB1 LEU 207 HD23 -0.10 -0.05 -0.11 -0.04 0.89 0.59 1ybfB1 ILE 208 H -0.15 0.79 0.23 -0.55 8.25 8.57 1ybfB1 ILE 208 HA 0.02 0.24 0.57 -0.75 4.18 4.26 1ybfB1 ILE 208 HB -0.02 0.02 -0.02 -0.04 1.89 1.83 1ybfB1 ILE 208 HG12 0.08 -0.05 -0.26 -0.04 1.49 1.23 1ybfB1 ILE 208 HG13 0.07 0.12 -0.25 -0.04 1.21 1.11 1ybfB1 ILE 208 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 1ybfB1 ILE 208 HD13 0.24 -0.01 -0.26 -0.04 0.88 0.82 1ybfB1 SER 209 H 0.02 0.33 0.20 -0.55 8.46 8.46 1ybfB1 SER 209 HA -0.01 -0.00 0.21 -0.75 4.49 3.94 1ybfB1 SER 209 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.02 1ybfB1 SER 209 HB3 -0.03 0.13 0.38 -0.04 3.93 4.37 1ybfB1 ASN 230 HA 0.06 0.03 0.22 -0.75 4.76 4.32 1ybfB1 ASN 230 HB2 0.18 0.01 0.04 -0.04 2.88 3.06 1ybfB1 ASN 230 HB3 0.18 -0.18 0.15 -0.04 2.79 2.89 1ybfB1 ASN 230 HD21 0.12 0.03 0.04 -0.04 7.03 7.18 1ybfB1 ASN 230 HD22 0.42 -0.03 0.03 -0.04 7.74 8.12 1ybfB1 PHE 231 H 0.49 0.17 0.14 -0.55 8.34 8.58 1ybfB1 PHE 231 HA 0.01 0.16 0.59 -0.75 4.62 4.63 1ybfB1 PHE 231 HB2 0.02 0.00 0.00 -0.04 3.15 3.14 1ybfB1 PHE 231 HB3 0.05 0.04 0.11 -0.04 3.06 3.21 1ybfB1 PHE 231 HD2 -0.04 -0.05 0.12 -0.04 7.28 7.27 1ybfB1 PHE 231 HE2 -0.06 0.01 0.08 -0.04 7.38 7.37 1ybfB1 PHE 231 HZ -0.05 0.02 0.05 -0.04 7.32 7.30 1ybfB1 ALA 232 H 0.05 0.03 -0.37 -0.55 8.40 7.57 1ybfB1 ALA 232 HA -0.61 0.02 0.25 -0.75 4.34 3.25 1ybfB1 ALA 232 HB3 -0.61 0.02 -0.05 -0.04 1.41 0.73 1ybfB1 GLU 233 H -0.06 0.11 -0.74 -0.55 8.60 7.37 1ybfB1 GLU 233 HA -0.10 0.11 0.61 -0.75 4.29 4.16 1ybfB1 GLU 233 HB2 -0.04 -0.02 0.08 -0.04 2.09 2.07 1ybfB1 GLU 233 HB3 -0.08 0.06 -0.02 -0.04 1.99 1.91 1ybfB1 GLU 233 HG2 -0.08 -0.00 -0.10 -0.04 2.34 2.11 1ybfB1 GLU 233 HG3 -0.07 -0.06 -0.08 -0.04 2.34 2.09 1ybfB1 GLU 234 H 0.05 0.03 0.09 -0.55 8.60 8.23 1ybfB1 GLU 234 HA 0.06 0.05 0.35 -0.75 4.29 4.00 1ybfB1 GLU 234 HB2 0.09 -0.04 0.16 -0.04 2.09 2.26 1ybfB1 GLU 234 HB3 0.27 -0.07 0.17 -0.04 1.99 2.33 1ybfB1 GLU 234 HG2 0.24 0.08 -0.23 -0.04 2.34 2.38 1ybfB1 GLU 234 HG3 0.13 0.02 0.06 -0.04 2.34 2.51 1ybfB1 HIS 235 H 0.29 0.58 -0.40 -0.55 8.41 8.34 1ybfB1 HIS 235 HA 0.15 0.03 0.29 -0.75 4.63 4.35 1ybfB1 HIS 235 HB2 0.31 -0.06 -0.19 -0.04 3.26 3.28 1ybfB1 HIS 235 HB3 0.21 0.00 -0.08 -0.04 3.20 3.29 1ybfB1 HIS 235 HD2 0.05 0.03 -0.08 -0.04 6.97 6.92 1ybfB1 HIS 235 HE1 0.10 0.08 -0.04 -0.04 7.75 7.83 1ybfB1 LEU 236 H 0.09 0.38 -0.12 -0.55 8.37 8.17 1ybfB1 LEU 236 HA 0.06 -0.04 0.23 -0.75 4.35 3.85 1ybfB1 LEU 236 HB2 -0.01 0.13 0.23 -0.04 1.64 1.95 1ybfB1 LEU 236 HB3 0.12 -0.04 0.10 -0.04 1.64 1.78 1ybfB1 LEU 236 HG 0.05 -0.02 0.09 -0.04 1.64 1.71 1ybfB1 LEU 236 HD13 0.06 -0.01 0.00 -0.04 0.93 0.94 1ybfB1 LEU 236 HD23 0.16 -0.02 -0.04 -0.04 0.89 0.95 1ybfB1 LEU 238 HA -0.01 -0.09 0.28 -0.75 4.35 3.77 1ybfB1 LEU 238 HB2 -0.04 0.11 0.09 -0.04 1.64 1.77 1ybfB1 LEU 238 HB3 -0.11 -0.10 -0.12 -0.04 1.64 1.27 1ybfB1 LEU 238 HG -0.01 0.12 0.09 -0.04 1.64 1.81 1ybfB1 LEU 238 HD13 -0.27 -0.04 -0.09 -0.04 0.93 0.49 1ybfB1 LEU 238 HD23 -0.05 -0.05 -0.16 -0.04 0.89 0.59 1ybfB1 GLY 239 H 0.04 0.64 -0.88 -0.55 8.43 7.69 1ybfB1 GLY 239 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 1ybfB1 GLY 239 HA3 0.02 0.04 0.23 -0.51 4.01 3.80 1ybfB1 ILE 240 H 0.06 0.60 0.28 -0.55 8.25 8.64 1ybfB1 ILE 240 HA 0.07 0.04 0.37 -0.75 4.18 3.92 1ybfB1 ILE 240 HB 0.08 0.01 -0.00 -0.04 1.89 1.93 1ybfB1 ILE 240 HG12 0.23 -0.04 -0.02 -0.04 1.49 1.61 1ybfB1 ILE 240 HG13 0.15 0.15 0.11 -0.04 1.21 1.58 1ybfB1 ILE 240 HG23 0.12 -0.01 -0.10 -0.04 0.93 0.90 1ybfB1 ILE 240 HD13 0.26 -0.03 -0.03 -0.04 0.88 1.04 1ybfB1 ASP 241 H 0.02 0.19 -0.28 -0.55 8.40 7.79 1ybfB1 ASP 241 HA 0.01 0.01 0.32 -0.75 4.63 4.21 1ybfB1 ASP 241 HB2 -0.01 0.14 0.11 -0.04 2.71 2.91 1ybfB1 ASP 241 HB3 -0.01 -0.04 -0.00 -0.04 2.70 2.61 1ybfB1 ALA 242 H -0.01 0.65 -0.27 -0.55 8.40 8.23 1ybfB1 ALA 242 HA -0.02 0.00 0.32 -0.75 4.34 3.89 1ybfB1 ALA 242 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.35 1ybfB1 LEU 243 H 0.03 0.55 -0.13 -0.55 8.37 8.28 1ybfB1 LEU 243 HA 0.10 -0.00 0.36 -0.75 4.35 4.05 1ybfB1 LEU 243 HB2 0.05 0.11 0.07 -0.04 1.64 1.83 1ybfB1 LEU 243 HB3 0.11 -0.04 -0.03 -0.04 1.64 1.65 1ybfB1 LEU 243 HG 0.08 0.08 -0.03 -0.04 1.64 1.73 1ybfB1 LEU 243 HD13 0.12 0.02 -0.22 -0.04 0.93 0.81 1ybfB1 LEU 243 HD23 0.19 -0.01 -0.14 -0.04 0.89 0.89 1ybfB1 GLU 244 H -0.02 0.46 -0.43 -0.55 8.60 8.06 1ybfB1 GLU 244 HA -0.12 0.03 0.47 -0.75 4.29 3.91 1ybfB1 GLU 244 HB2 -0.04 0.03 0.06 -0.04 2.09 2.10 1ybfB1 GLU 244 HB3 -0.02 0.25 0.16 -0.04 1.99 2.34 1ybfB1 GLU 244 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.24 1ybfB1 GLU 244 HG3 -0.03 -0.02 -0.26 -0.04 2.34 1.99 1ybfB1 ILE 245 H -0.02 0.46 -0.11 -0.55 8.25 8.03 1ybfB1 ILE 245 HA -0.01 -0.02 0.39 -0.75 4.18 3.78 1ybfB1 ILE 245 HB -0.02 0.21 0.19 -0.04 1.89 2.23 1ybfB1 ILE 245 HG12 -0.02 -0.08 0.03 -0.04 1.49 1.38 1ybfB1 ILE 245 HG13 -0.02 0.31 0.14 -0.04 1.21 1.61 1ybfB1 ILE 245 HG23 -0.02 -0.03 -0.05 -0.04 0.93 0.79 1ybfB1 ILE 245 HD13 -0.03 -0.00 -0.05 -0.04 0.88 0.76 1ybfB1 ILE 246 H 0.02 0.46 -0.23 -0.55 8.25 7.95 1ybfB1 ILE 246 HA 0.04 -0.03 0.30 -0.75 4.18 3.74 1ybfB1 ILE 246 HB 0.19 0.16 0.09 -0.04 1.89 2.28 1ybfB1 ILE 246 HG12 0.02 -0.08 -0.09 -0.04 1.49 1.30 1ybfB1 ILE 246 HG13 0.03 0.16 0.01 -0.04 1.21 1.38 1ybfB1 ILE 246 HG23 0.15 -0.01 -0.14 -0.04 0.93 0.89 1ybfB1 ILE 246 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.76 1ybfB1 ARG 247 H -0.03 0.54 -0.22 -0.55 8.46 8.20 1ybfB1 ARG 247 HA 0.13 0.02 0.45 -0.75 4.34 4.20 1ybfB1 ARG 247 HB2 -0.88 0.02 0.10 -0.04 1.90 1.10 1ybfB1 ARG 247 HB3 -0.26 0.06 0.25 -0.04 1.80 1.81 1ybfB1 ARG 247 HG2 -0.09 -0.02 -0.48 -0.04 1.67 1.05 1ybfB1 ARG 247 HG3 -0.17 -0.03 -0.03 -0.04 1.67 1.40 1ybfB1 ARG 247 HD2 -0.25 0.00 -0.02 -0.04 3.22 2.91 1ybfB1 ARG 247 HD3 -0.19 0.02 0.02 -0.04 3.22 3.02 1ybfB1 GLU 248 H -0.04 1.02 0.06 -0.55 8.60 9.10 1ybfB1 GLU 248 HA -0.02 -0.06 0.34 -0.75 4.29 3.80 1ybfB1 ASN 249 H 0.01 0.59 -0.24 -0.55 8.53 8.34 1ybfB1 ASN 249 HA 0.01 -0.04 0.40 -0.75 4.76 4.37 1ybfB1 ASN 249 HB2 0.02 0.13 0.14 -0.04 2.88 3.13 1ybfB1 ASN 249 HB3 0.02 -0.06 -0.02 -0.04 2.79 2.69 1ybfB1 ASN 249 HD21 -0.00 -0.06 -0.02 -0.04 7.03 6.90 1ybfB1 ASN 249 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.66 1ybfB1 LYS 250 H 0.05 0.53 -0.02 -0.55 8.42 8.43 1ybfB1 LYS 250 HA 0.04 -0.04 0.38 -0.75 4.32 3.94 1ybfB1 LYS 250 HB2 0.12 0.06 0.22 -0.04 1.87 2.23 1ybfB1 LYS 250 HB3 0.08 -0.07 0.03 -0.04 1.79 1.79 1ybfB1 LYS 250 HG2 0.05 -0.10 0.07 -0.04 1.46 1.44 1ybfB1 LYS 250 HG3 0.09 0.23 0.12 -0.04 1.46 1.86 1ybfB1 LYS 250 HD2 0.09 -0.01 -0.01 -0.04 1.69 1.72 1ybfB1 LYS 250 HD3 0.04 -0.04 0.04 -0.04 1.68 1.68 1ybfB1 LYS 250 HE2 0.02 -0.09 0.05 -0.04 2.99 2.93 1ybfB1 LYS 250 HE3 0.03 -0.03 0.04 -0.04 2.99 2.98 1ybfB1 SER 251 H 0.03 0.74 -0.19 -0.55 8.46 8.50 1ybfB1 SER 251 HA 0.03 -0.01 0.47 -0.75 4.49 4.23 1ybfB1 SER 251 HB2 0.01 0.03 0.05 -0.04 3.95 4.00 1ybfB1 SER 251 HB3 0.01 -0.13 0.00 -0.04 3.93 3.77 1ybfB1 SER 252 H 0.01 0.69 -0.06 -0.55 8.46 8.55 1ybfB1 SER 252 HA 0.01 -0.07 0.17 -0.75 4.49 3.84 1ybfB1 SER 252 HB2 0.01 -0.14 0.08 -0.04 3.95 3.85 1ybfB1 SER 252 HB3 0.01 0.11 0.12 -0.04 3.93 4.13