============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 6 1.000 -3.414 28.733 -2.055 -99.200 -91.000 PHE 7 1.000 4.285 24.290 -0.630 -99.200 -91.000 PHE 25 1.000 -5.775 22.401 11.460 -99.200 -91.000 PHE 44 1.000 -3.646 33.115 -3.142 -99.200 -91.000 TYR 47 0.840 -8.686 27.963 -1.072 -99.200 -91.000 PHE 49 1.000 -11.555 32.072 7.745 -99.200 -91.000 TRP 74 1.040 5.308 32.707 -1.668 -99.200 -91.000 TRP6 74 1.020 3.020 33.294 -1.600 -99.200 -91.000 PHE 77 1.000 0.209 32.875 -6.846 -99.200 -91.000 PHE 86 1.000 -5.692 38.802 -2.013 -99.200 -91.000 PHE 94 1.000 4.194 28.537 6.832 -99.200 -91.000 TYR 102 0.840 21.542 34.675 3.999 -99.200 -91.000 TYR 106 0.840 14.999 35.291 10.929 -99.200 -91.000 TYR 114 0.840 2.055 43.130 7.684 -99.200 -91.000 PHE 116 1.000 0.145 40.895 -3.600 -99.200 -91.000 PHE 117 1.000 -1.441 37.925 0.086 -99.200 -91.000 TRP 128 1.040 6.691 33.590 16.657 -99.200 -91.000 TRP6 128 1.020 5.316 32.046 17.799 -99.200 -91.000 TYR 133 0.840 12.513 33.646 16.521 -99.200 -91.000 PHE 135 1.000 15.415 40.091 14.538 -99.200 -91.000 PHE 146 1.000 10.423 37.767 13.856 -99.200 -91.000 TRP 167 1.040 1.484 31.602 13.638 -99.200 -91.000 TRP6 167 1.020 0.934 30.758 11.492 -99.200 -91.000 PHE 175 1.000 -7.115 31.460 9.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yobB1 ALA 1 HA -0.08 -0.05 0.16 -0.75 4.34 3.61 1yobB1 ALA 1 HB3 -0.12 -0.04 0.14 -0.04 1.41 1.36 1yobB1 LYS 2 H -0.03 -0.00 0.10 -0.55 8.42 7.92 1yobB1 LYS 2 HA 0.01 0.25 0.46 -0.75 4.32 4.29 1yobB1 LYS 2 HB2 0.05 -0.06 0.05 -0.04 1.87 1.86 1yobB1 LYS 2 HB3 0.22 -0.06 -0.27 -0.04 1.79 1.64 1yobB1 LYS 2 HG2 0.03 -0.11 -0.73 -0.04 1.46 0.61 1yobB1 LYS 2 HG3 0.02 0.43 -0.17 -0.04 1.46 1.70 1yobB1 LYS 2 HD2 0.04 -0.01 -0.32 -0.04 1.69 1.35 1yobB1 LYS 2 HD3 0.05 -0.03 -0.14 -0.04 1.68 1.53 1yobB1 LYS 2 HE2 0.27 -0.00 -0.22 -0.04 2.99 2.99 1yobB1 LYS 2 HE3 0.06 -0.05 -0.55 -0.04 2.99 2.41 1yobB1 ILE 3 H -0.06 0.57 0.33 -0.55 8.25 8.55 1yobB1 ILE 3 HA -0.07 0.17 0.65 -0.75 4.18 4.18 1yobB1 ILE 3 HB -0.28 -0.07 0.16 -0.04 1.89 1.67 1yobB1 ILE 3 HG12 -0.54 -0.00 -0.07 -0.04 1.49 0.84 1yobB1 ILE 3 HG13 -0.12 0.20 0.09 -0.04 1.21 1.33 1yobB1 ILE 3 HG23 -0.43 -0.04 -0.36 -0.04 0.93 0.06 1yobB1 ILE 3 HD13 -0.56 -0.02 -0.06 -0.04 0.88 0.20 1yobB1 GLY 4 H -0.20 0.83 0.29 -0.55 8.43 8.80 1yobB1 GLY 4 HA2 -1.13 -0.00 0.72 -0.51 4.01 3.09 1yobB1 GLY 4 HA3 -1.04 0.07 0.36 -0.51 4.01 2.89 1yobB1 LEU 5 H -0.56 0.21 0.12 -0.55 8.37 7.60 1yobB1 LEU 5 HA -0.06 0.28 0.87 -0.75 4.35 4.69 1yobB1 LEU 5 HB2 -0.14 0.09 -0.04 -0.04 1.64 1.50 1yobB1 LEU 5 HB3 -0.15 0.03 0.01 -0.04 1.64 1.48 1yobB1 LEU 5 HG 0.06 0.02 -0.06 -0.04 1.64 1.62 1yobB1 LEU 5 HD13 0.02 0.01 -0.11 -0.04 0.93 0.82 1yobB1 LEU 5 HD23 0.23 -0.01 -0.15 -0.04 0.89 0.92 1yobB1 PHE 6 H 0.25 0.61 0.36 -0.55 8.34 9.00 1yobB1 PHE 6 HA 0.02 0.29 1.14 -0.75 4.62 5.31 1yobB1 PHE 6 HB2 0.26 0.00 0.02 -0.04 3.15 3.40 1yobB1 PHE 6 HB3 -0.14 -0.10 0.04 -0.04 3.06 2.81 1yobB1 PHE 6 HD2 -0.12 0.03 -0.21 -0.04 7.28 6.94 1yobB1 PHE 6 HE2 -0.28 0.01 -0.11 -0.04 7.38 6.96 1yobB1 PHE 6 HZ 0.16 0.06 -0.16 -0.04 7.32 7.34 1yobB1 PHE 7 H -0.25 0.66 0.46 -0.55 8.34 8.66 1yobB1 PHE 7 HA 0.25 0.30 0.90 -0.75 4.62 5.31 1yobB1 PHE 7 HB2 0.11 -0.06 -0.06 -0.04 3.15 3.10 1yobB1 PHE 7 HB3 0.14 0.11 -0.36 -0.04 3.06 2.91 1yobB1 PHE 7 HD2 0.01 0.01 -0.54 -0.04 7.28 6.72 1yobB1 PHE 7 HE2 -0.02 0.12 -0.41 -0.04 7.38 7.03 1yobB1 PHE 7 HZ -0.02 0.06 -0.13 -0.04 7.32 7.19 1yobB1 GLY 8 H 0.41 0.52 0.30 -0.55 8.43 9.11 1yobB1 GLY 8 HA2 -0.30 0.10 0.89 -0.51 4.01 4.20 1yobB1 GLY 8 HA3 -0.09 -0.01 0.40 -0.51 4.01 3.80 1yobB1 SER 9 H 0.03 0.38 0.20 -0.55 8.46 8.52 1yobB1 SER 9 HA 0.13 0.08 0.65 -0.75 4.49 4.59 1yobB1 SER 9 HB2 0.28 0.09 -0.28 -0.04 3.95 4.00 1yobB1 SER 9 HB3 0.28 0.16 -0.14 -0.04 3.93 4.19 1yobB1 ASN 10 H 0.06 -0.09 0.22 -0.55 8.53 8.17 1yobB1 ASN 10 HA 0.03 0.30 1.04 -0.75 4.76 5.38 1yobB1 ASN 10 HB2 0.03 -0.03 -0.07 -0.04 2.88 2.77 1yobB1 ASN 10 HB3 0.02 0.02 0.08 -0.04 2.79 2.87 1yobB1 ASN 10 HD21 0.01 0.10 0.17 -0.04 7.03 7.28 1yobB1 ASN 10 HD22 0.02 0.02 0.05 -0.04 7.74 7.78 1yobB1 THR 11 H 0.04 -0.11 0.20 -0.55 8.28 7.85 1yobB1 THR 11 HA 0.02 0.41 1.05 -0.75 4.39 5.13 1yobB1 THR 11 HB 0.02 0.12 0.23 -0.04 4.32 4.65 1yobB1 THR 11 HG23 0.02 0.03 -0.06 -0.04 1.22 1.17 1yobB1 GLY 12 H 0.05 0.00 -0.21 -0.55 8.43 7.73 1yobB1 GLY 12 HA2 0.04 0.04 0.24 -0.51 4.01 3.82 1yobB1 GLY 12 HA3 0.01 0.30 0.38 -0.51 4.01 4.20 1yobB1 LYS 13 H 0.02 0.05 -0.37 -0.55 8.42 7.57 1yobB1 LYS 13 HA -0.01 0.23 0.46 -0.75 4.32 4.24 1yobB1 LYS 13 HB2 0.02 -0.10 0.09 -0.04 1.87 1.84 1yobB1 LYS 13 HB3 0.02 0.01 -0.06 -0.04 1.79 1.71 1yobB1 LYS 13 HG2 0.01 -0.05 -0.00 -0.04 1.46 1.38 1yobB1 LYS 13 HG3 -0.00 0.07 0.03 -0.04 1.46 1.52 1yobB1 LYS 13 HD2 0.00 0.01 -0.09 -0.04 1.69 1.57 1yobB1 LYS 13 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1yobB1 LYS 13 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1yobB1 LYS 13 HE3 0.00 0.03 0.00 -0.04 2.99 2.98 1yobB1 THR 14 H 0.05 0.00 -0.03 -0.55 8.28 7.75 1yobB1 THR 14 HA 0.12 0.11 0.29 -0.75 4.39 4.15 1yobB1 THR 14 HB 0.17 -0.02 0.05 -0.04 4.32 4.48 1yobB1 THR 14 HG23 0.18 0.06 -0.21 -0.04 1.22 1.20 1yobB1 ARG 15 H -0.06 -0.06 -0.47 -0.55 8.46 7.32 1yobB1 ARG 15 HA -1.33 0.09 0.26 -0.75 4.34 2.61 1yobB1 ARG 15 HB2 -0.19 -0.04 -0.09 -0.04 1.90 1.54 1yobB1 ARG 15 HB3 -0.11 0.01 -0.03 -0.04 1.80 1.63 1yobB1 ARG 15 HG2 -0.22 0.06 -0.42 -0.04 1.67 1.04 1yobB1 ARG 15 HG3 -0.38 0.04 -0.10 -0.04 1.67 1.19 1yobB1 ARG 15 HD2 0.11 0.01 -0.07 -0.04 3.22 3.22 1yobB1 ARG 15 HD3 0.01 -0.07 -0.06 -0.04 3.22 3.07 1yobB1 LYS 16 H -0.11 0.35 -0.27 -0.55 8.42 7.84 1yobB1 LYS 16 HA -0.10 0.04 0.35 -0.75 4.32 3.85 1yobB1 LYS 16 HB2 -0.05 0.08 0.16 -0.04 1.87 2.01 1yobB1 LYS 16 HB3 -0.05 0.13 0.21 -0.04 1.79 2.04 1yobB1 LYS 16 HG2 -0.06 0.00 -0.16 -0.04 1.46 1.21 1yobB1 LYS 16 HG3 -0.04 0.02 0.01 -0.04 1.46 1.40 1yobB1 LYS 16 HD2 -0.03 -0.05 0.01 -0.04 1.69 1.57 1yobB1 LYS 16 HD3 -0.04 -0.04 -0.05 -0.04 1.68 1.52 1yobB1 LYS 16 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.93 1yobB1 LYS 16 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1yobB1 VAL 17 H -0.07 0.39 -0.23 -0.55 8.24 7.78 1yobB1 VAL 17 HA -0.13 0.04 0.34 -0.75 4.13 3.63 1yobB1 VAL 17 HB 0.01 0.11 0.05 -0.04 2.12 2.25 1yobB1 VAL 17 HG13 -0.56 0.01 -0.20 -0.04 0.97 0.17 1yobB1 VAL 17 HG23 -0.06 0.02 -0.07 -0.04 0.95 0.80 1yobB1 ALA 18 H -0.10 0.45 -0.18 -0.55 8.40 8.01 1yobB1 ALA 18 HA 0.01 0.06 0.31 -0.75 4.34 3.96 1yobB1 ALA 18 HB3 -0.14 0.01 -0.02 -0.04 1.41 1.23 1yobB1 LYS 19 H -0.17 0.61 -0.14 -0.55 8.42 8.16 1yobB1 LYS 19 HA -0.05 0.01 0.42 -0.75 4.32 3.95 1yobB1 LYS 19 HB2 -0.09 0.11 0.10 -0.04 1.87 1.95 1yobB1 LYS 19 HB3 -0.05 -0.01 0.01 -0.04 1.79 1.70 1yobB1 LYS 19 HG2 -0.06 -0.04 0.03 -0.04 1.46 1.35 1yobB1 LYS 19 HG3 -0.18 0.09 0.03 -0.04 1.46 1.36 1yobB1 LYS 19 HD2 -0.06 -0.05 -0.06 -0.04 1.69 1.47 1yobB1 LYS 19 HD3 -0.08 -0.02 -0.08 -0.04 1.68 1.46 1yobB1 LYS 19 HE2 -0.04 0.03 -0.03 -0.04 2.99 2.92 1yobB1 LYS 19 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 1yobB1 SER 20 H -0.08 0.43 -0.23 -0.55 8.46 8.03 1yobB1 SER 20 HA -0.05 0.03 0.39 -0.75 4.49 4.11 1yobB1 SER 20 HB2 -0.06 -0.04 0.05 -0.04 3.95 3.86 1yobB1 SER 20 HB3 -0.06 -0.01 0.08 -0.04 3.93 3.89 1yobB1 ILE 21 H -0.05 0.35 -0.44 -0.55 8.25 7.56 1yobB1 ILE 21 HA 0.05 0.04 0.47 -0.75 4.18 3.99 1yobB1 ILE 21 HB 0.02 0.14 0.15 -0.04 1.89 2.17 1yobB1 ILE 21 HG12 -0.00 -0.03 -0.07 -0.04 1.49 1.35 1yobB1 ILE 21 HG13 -0.17 0.17 -0.04 -0.04 1.21 1.13 1yobB1 ILE 21 HG23 0.17 -0.00 -0.19 -0.04 0.93 0.87 1yobB1 ILE 21 HD13 -0.25 -0.04 -0.15 -0.04 0.88 0.41 1yobB1 LYS 22 H 0.03 0.50 0.03 -0.55 8.42 8.43 1yobB1 LYS 22 HA 0.17 0.06 0.33 -0.75 4.32 4.12 1yobB1 LYS 22 HB2 0.02 0.00 0.05 -0.04 1.87 1.91 1yobB1 LYS 22 HB3 0.01 -0.02 0.17 -0.04 1.79 1.90 1yobB1 LYS 22 HG2 0.01 -0.23 0.01 -0.04 1.46 1.21 1yobB1 LYS 22 HG3 0.02 0.01 -0.23 -0.04 1.46 1.22 1yobB1 LYS 22 HD2 0.09 -0.04 0.08 -0.04 1.69 1.78 1yobB1 LYS 22 HD3 0.01 0.37 -0.13 -0.04 1.68 1.89 1yobB1 LYS 22 HE2 0.01 -0.20 -0.13 -0.04 2.99 2.64 1yobB1 LYS 22 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.89 1yobB1 LYS 23 H -0.01 0.40 -0.43 -0.55 8.42 7.82 1yobB1 LYS 23 HA -0.03 -0.04 0.29 -0.75 4.32 3.79 1yobB1 LYS 23 HB2 -0.04 0.03 0.10 -0.04 1.87 1.93 1yobB1 LYS 23 HB3 -0.06 0.17 0.02 -0.04 1.79 1.88 1yobB1 LYS 23 HG2 -0.06 0.01 -0.09 -0.04 1.46 1.29 1yobB1 LYS 23 HG3 -0.04 -0.06 0.04 -0.04 1.46 1.37 1yobB1 LYS 23 HD2 -0.04 -0.06 -0.02 -0.04 1.69 1.53 1yobB1 LYS 23 HD3 -0.05 0.03 -0.01 -0.04 1.68 1.61 1yobB1 LYS 23 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.90 1yobB1 LYS 23 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.88 1yobB1 ARG 24 H -0.16 0.37 -0.43 -0.55 8.46 7.70 1yobB1 ARG 24 HA -0.19 0.20 1.06 -0.75 4.34 4.66 1yobB1 ARG 24 HB2 -0.42 -0.02 0.19 -0.04 1.90 1.61 1yobB1 ARG 24 HB3 -0.23 -0.07 -0.01 -0.04 1.80 1.45 1yobB1 ARG 24 HG2 -1.03 0.14 -0.07 -0.04 1.67 0.67 1yobB1 ARG 24 HG3 -0.61 -0.07 0.00 -0.04 1.67 0.95 1yobB1 ARG 24 HD2 -0.16 -0.08 -0.00 -0.04 3.22 2.95 1yobB1 ARG 24 HD3 -0.11 0.20 0.13 -0.04 3.22 3.39 1yobB1 PHE 25 H 0.01 0.67 -0.11 -0.55 8.34 8.36 1yobB1 PHE 25 HA -0.01 0.12 0.99 -0.75 4.62 4.97 1yobB1 PHE 25 HB2 -0.02 0.07 0.04 -0.04 3.15 3.19 1yobB1 PHE 25 HB3 -0.02 -0.10 0.03 -0.04 3.06 2.94 1yobB1 PHE 25 HD2 -0.01 0.03 -0.05 -0.04 7.28 7.21 1yobB1 PHE 25 HE2 -0.01 -0.05 -0.13 -0.04 7.38 7.15 1yobB1 PHE 25 HZ -0.01 -0.06 -0.13 -0.04 7.32 7.08 1yobB1 ASP 26 H 0.17 0.10 0.18 -0.55 8.40 8.30 1yobB1 ASP 26 HA 0.05 0.13 0.39 -0.75 4.63 4.45 1yobB1 ASP 26 HB2 0.07 -0.19 0.14 -0.04 2.71 2.69 1yobB1 ASP 26 HB3 0.04 -0.00 0.09 -0.04 2.70 2.79 1yobB1 ASP 27 H 0.03 0.17 0.09 -0.55 8.40 8.14 1yobB1 ASP 27 HA 0.02 0.38 0.64 -0.75 4.63 4.92 1yobB1 ASP 27 HB2 0.02 -0.03 0.15 -0.04 2.71 2.80 1yobB1 ASP 27 HB3 0.02 -0.00 0.21 -0.04 2.70 2.88 1yobB1 GLU 28 H 0.04 -0.28 -0.83 -0.55 8.60 6.98 1yobB1 GLU 28 HA 0.02 0.18 0.60 -0.75 4.29 4.34 1yobB1 GLU 28 HB2 0.02 -0.06 -0.25 -0.04 2.09 1.76 1yobB1 GLU 28 HB3 0.03 0.00 -0.09 -0.04 1.99 1.89 1yobB1 GLU 28 HG2 0.01 0.04 0.06 -0.04 2.34 2.41 1yobB1 GLU 28 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 1yobB1 THR 29 H 0.04 -0.22 -0.06 -0.55 8.28 7.49 1yobB1 THR 29 HA 0.01 0.24 0.64 -0.75 4.39 4.53 1yobB1 THR 29 HB 0.08 -0.03 0.15 -0.04 4.32 4.48 1yobB1 THR 29 HG23 -0.10 0.04 -0.05 -0.04 1.22 1.07 1yobB1 MET 30 H 0.01 0.32 0.07 -0.55 8.47 8.33 1yobB1 MET 30 HA -0.09 0.12 0.86 -0.75 4.52 4.66 1yobB1 MET 30 HB2 -0.22 -0.02 -0.23 -0.04 2.15 1.65 1yobB1 MET 30 HB3 0.01 0.04 -0.00 -0.04 2.03 2.03 1yobB1 MET 30 HG2 -0.08 0.38 -0.16 -0.04 2.63 2.73 1yobB1 MET 30 HG3 -0.17 0.00 -0.02 -0.04 2.56 2.33 1yobB1 MET 30 HE3 -0.50 -0.01 -0.15 -0.04 2.10 1.40 1yobB1 SER 31 H -0.14 0.53 0.24 -0.55 8.46 8.54 1yobB1 SER 31 HA -0.01 0.01 0.40 -0.75 4.49 4.13 1yobB1 SER 31 HB2 -0.10 -0.09 0.15 -0.04 3.95 3.87 1yobB1 SER 31 HB3 -0.09 0.03 0.10 -0.04 3.93 3.93 1yobB1 ASP 32 H -0.04 0.02 0.13 -0.55 8.40 7.96 1yobB1 ASP 32 HA -0.02 0.13 0.42 -0.75 4.63 4.41 1yobB1 ASP 32 HB2 -0.02 -0.04 -0.03 -0.04 2.71 2.58 1yobB1 ASP 32 HB3 0.00 -0.01 0.03 -0.04 2.70 2.68 1yobB1 ALA 33 H 0.01 0.09 0.06 -0.55 8.40 8.01 1yobB1 ALA 33 HA 0.04 0.17 0.40 -0.75 4.34 4.20 1yobB1 ALA 33 HB3 0.02 -0.02 -0.09 -0.04 1.41 1.28 1yobB1 LEU 34 H -0.12 0.86 0.34 -0.55 8.37 8.90 1yobB1 LEU 34 HA -0.03 0.08 0.82 -0.75 4.35 4.47 1yobB1 LEU 34 HB2 -0.56 0.11 0.15 -0.04 1.64 1.29 1yobB1 LEU 34 HB3 -0.03 -0.07 -0.11 -0.04 1.64 1.39 1yobB1 LEU 34 HG -0.22 0.24 -0.17 -0.04 1.64 1.45 1yobB1 LEU 34 HD13 -0.23 -0.01 -0.07 -0.04 0.93 0.58 1yobB1 LEU 34 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 1yobB1 ASN 35 H -0.27 0.20 0.15 -0.55 8.53 8.06 1yobB1 ASN 35 HA -1.53 0.30 0.72 -0.75 4.76 3.49 1yobB1 ASN 35 HB2 -0.60 0.07 0.07 -0.04 2.88 2.38 1yobB1 ASN 35 HB3 -0.32 0.00 0.20 -0.04 2.79 2.64 1yobB1 ASN 35 HD21 -0.13 0.03 0.04 -0.04 7.03 6.92 1yobB1 ASN 35 HD22 -0.08 0.06 -0.00 -0.04 7.74 7.67 1yobB1 VAL 36 H -0.79 0.67 0.33 -0.55 8.24 7.91 1yobB1 VAL 36 HA -0.73 0.08 0.29 -0.75 4.13 3.01 1yobB1 VAL 36 HB -2.01 0.07 0.00 -0.04 2.12 0.14 1yobB1 VAL 36 HG13 -1.42 0.04 -0.05 -0.04 0.97 -0.51 1yobB1 VAL 36 HG23 -1.21 0.02 -0.21 -0.04 0.95 -0.50 1yobB1 ASN 37 H -0.43 -0.07 -1.02 -0.55 8.53 6.46 1yobB1 ASN 37 HA -0.20 0.05 0.27 -0.75 4.76 4.13 1yobB1 ASN 37 HB2 -0.24 -0.12 0.04 -0.04 2.88 2.52 1yobB1 ASN 37 HB3 -0.15 0.05 -0.07 -0.04 2.79 2.58 1yobB1 ASN 37 HD21 -0.06 -0.15 0.03 -0.04 7.03 6.80 1yobB1 ASN 37 HD22 -0.08 0.07 0.04 -0.04 7.74 7.73 1yobB1 ARG 38 H -0.20 0.41 -0.03 -0.55 8.46 8.08 1yobB1 ARG 38 HA -0.05 0.21 0.79 -0.75 4.34 4.53 1yobB1 ARG 38 HB2 -0.07 0.02 0.02 -0.04 1.90 1.83 1yobB1 ARG 38 HB3 -0.03 0.01 0.10 -0.04 1.80 1.84 1yobB1 ARG 38 HG2 -0.04 0.04 -0.06 -0.04 1.67 1.57 1yobB1 ARG 38 HG3 -0.09 -0.15 -0.19 -0.04 1.67 1.21 1yobB1 ARG 38 HD2 -0.07 -0.06 0.03 -0.04 3.22 3.09 1yobB1 ARG 38 HD3 -0.03 0.04 0.00 -0.04 3.22 3.19 1yobB1 VAL 39 H -0.19 0.05 -0.25 -0.55 8.24 7.29 1yobB1 VAL 39 HA 0.06 0.07 0.54 -0.75 4.13 4.05 1yobB1 VAL 39 HB -0.38 -0.01 -0.04 -0.04 2.12 1.65 1yobB1 VAL 39 HG13 0.24 0.03 -0.20 -0.04 0.97 0.99 1yobB1 VAL 39 HG23 0.16 0.05 -0.22 -0.04 0.95 0.90 1yobB1 SER 40 H 0.14 0.09 0.17 -0.55 8.46 8.32 1yobB1 SER 40 HA 0.12 0.22 0.69 -0.75 4.49 4.76 1yobB1 SER 40 HB2 0.06 0.01 0.11 -0.04 3.95 4.09 1yobB1 SER 40 HB3 0.07 0.13 0.09 -0.04 3.93 4.18 1yobB1 ALA 41 H 0.06 0.22 0.13 -0.55 8.40 8.26 1yobB1 ALA 41 HA 0.07 0.10 0.28 -0.75 4.34 4.04 1yobB1 ALA 41 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 1yobB1 GLU 42 H 0.07 0.03 -0.19 -0.55 8.60 7.96 1yobB1 GLU 42 HA 0.05 0.13 0.32 -0.75 4.29 4.04 1yobB1 GLU 42 HB2 0.04 -0.05 0.08 -0.04 2.09 2.12 1yobB1 GLU 42 HB3 0.05 0.01 -0.05 -0.04 1.99 1.96 1yobB1 GLU 42 HG2 0.02 0.01 -0.02 -0.04 2.34 2.30 1yobB1 GLU 42 HG3 0.02 0.06 -0.00 -0.04 2.34 2.37 1yobB1 ASP 43 H 0.13 0.01 -0.25 -0.55 8.40 7.74 1yobB1 ASP 43 HA 0.10 0.07 0.38 -0.75 4.63 4.42 1yobB1 ASP 43 HB2 0.23 0.02 0.14 -0.04 2.71 3.06 1yobB1 ASP 43 HB3 0.28 0.04 -0.04 -0.04 2.70 2.95 1yobB1 PHE 44 H 0.35 0.42 -0.18 -0.55 8.34 8.38 1yobB1 PHE 44 HA 0.18 -0.02 0.28 -0.75 4.62 4.31 1yobB1 PHE 44 HB2 0.10 -0.05 -0.03 -0.04 3.15 3.13 1yobB1 PHE 44 HB3 0.15 0.15 0.03 -0.04 3.06 3.34 1yobB1 PHE 44 HD2 -0.50 0.00 -0.21 -0.04 7.28 6.53 1yobB1 PHE 44 HE2 0.15 -0.02 -0.13 -0.04 7.38 7.34 1yobB1 PHE 44 HZ 0.26 -0.02 -0.12 -0.04 7.32 7.39 1yobB1 ALA 45 H 0.23 0.37 -0.28 -0.55 8.40 8.16 1yobB1 ALA 45 HA 0.16 0.10 0.37 -0.75 4.34 4.21 1yobB1 ALA 45 HB3 0.04 0.00 0.06 -0.04 1.41 1.47 1yobB1 GLN 46 H -0.01 0.33 -0.30 -0.55 8.47 7.94 1yobB1 GLN 46 HA -0.09 0.02 0.36 -0.75 4.36 3.89 1yobB1 GLN 46 HB2 -0.22 -0.08 0.09 -0.04 2.15 1.89 1yobB1 GLN 46 HB3 -0.14 -0.02 0.12 -0.04 2.02 1.95 1yobB1 GLN 46 HG2 -0.53 0.37 0.08 -0.04 2.40 2.28 1yobB1 GLN 46 HG3 -1.14 -0.02 -0.32 -0.04 2.39 0.86 1yobB1 GLN 46 HE21 -0.19 -0.07 -0.04 -0.04 6.97 6.62 1yobB1 GLN 46 HE22 -0.61 0.02 -0.09 -0.04 7.69 6.96 1yobB1 TYR 47 H 0.05 0.27 -0.35 -0.55 8.29 7.70 1yobB1 TYR 47 HA -0.03 0.04 0.73 -0.75 4.56 4.55 1yobB1 TYR 47 HB2 -0.03 0.06 0.11 -0.04 3.06 3.16 1yobB1 TYR 47 HB3 0.01 0.21 0.12 -0.04 2.98 3.29 1yobB1 TYR 47 HD2 0.04 0.22 -0.10 -0.04 7.15 7.27 1yobB1 TYR 47 HE2 0.16 -0.06 -0.19 -0.04 6.85 6.72 1yobB1 GLN 48 H -0.01 0.16 0.26 -0.55 8.47 8.33 1yobB1 GLN 48 HA 0.05 0.11 0.56 -0.75 4.36 4.33 1yobB1 GLN 48 HB2 -0.13 -0.02 0.12 -0.04 2.15 2.09 1yobB1 GLN 48 HB3 -0.37 0.08 0.10 -0.04 2.02 1.78 1yobB1 GLN 48 HG2 -0.23 -0.00 0.03 -0.04 2.40 2.16 1yobB1 GLN 48 HG3 -0.09 -0.03 0.01 -0.04 2.39 2.24 1yobB1 GLN 48 HE21 0.03 -0.04 -0.11 -0.04 6.97 6.80 1yobB1 GLN 48 HE22 0.04 0.05 0.00 -0.04 7.69 7.73 1yobB1 PHE 49 H 0.10 0.16 0.09 -0.55 8.34 8.14 1yobB1 PHE 49 HA 0.08 0.28 0.97 -0.75 4.62 5.20 1yobB1 PHE 49 HB2 -0.19 0.10 -0.03 -0.04 3.15 2.98 1yobB1 PHE 49 HB3 -0.68 -0.08 -0.03 -0.04 3.06 2.23 1yobB1 PHE 49 HD2 0.00 0.07 -0.02 -0.04 7.28 7.29 1yobB1 PHE 49 HE2 0.11 0.02 0.02 -0.04 7.38 7.48 1yobB1 PHE 49 HZ 0.11 -0.06 0.01 -0.04 7.32 7.34 1yobB1 LEU 50 H 0.16 0.61 0.36 -0.55 8.37 8.95 1yobB1 LEU 50 HA -0.03 0.16 1.03 -0.75 4.35 4.75 1yobB1 LEU 50 HB2 0.03 0.01 0.03 -0.04 1.64 1.67 1yobB1 LEU 50 HB3 0.01 -0.09 -0.06 -0.04 1.64 1.46 1yobB1 LEU 50 HG 0.10 0.09 -0.62 -0.04 1.64 1.17 1yobB1 LEU 50 HD13 0.09 -0.01 -0.16 -0.04 0.93 0.82 1yobB1 LEU 50 HD23 -0.21 -0.00 0.03 -0.04 0.89 0.67 1yobB1 ILE 51 H 0.03 0.69 0.25 -0.55 8.25 8.67 1yobB1 ILE 51 HA 0.26 0.32 0.97 -0.75 4.18 4.97 1yobB1 ILE 51 HB 0.08 -0.05 0.08 -0.04 1.89 1.96 1yobB1 ILE 51 HG12 0.22 0.06 -0.05 -0.04 1.49 1.68 1yobB1 ILE 51 HG13 -0.22 -0.02 -0.36 -0.04 1.21 0.57 1yobB1 ILE 51 HG23 0.51 -0.02 -0.19 -0.04 0.93 1.18 1yobB1 ILE 51 HD13 -0.05 -0.00 -0.14 -0.04 0.88 0.64 1yobB1 LEU 52 H 0.19 0.63 0.31 -0.55 8.37 8.95 1yobB1 LEU 52 HA 0.31 0.34 1.16 -0.75 4.35 5.41 1yobB1 LEU 52 HB2 -0.06 -0.04 0.04 -0.04 1.64 1.53 1yobB1 LEU 52 HB3 0.34 -0.06 -0.03 -0.04 1.64 1.85 1yobB1 LEU 52 HG 0.03 0.04 -0.23 -0.04 1.64 1.44 1yobB1 LEU 52 HD13 -0.42 0.00 -0.14 -0.04 0.93 0.33 1yobB1 LEU 52 HD23 0.49 0.03 -0.19 -0.04 0.89 1.18 1yobB1 GLY 53 H 0.12 0.50 0.44 -0.55 8.43 8.94 1yobB1 GLY 53 HA2 -1.30 0.56 1.19 -0.51 4.01 3.95 1yobB1 GLY 53 HA3 -1.69 -0.08 0.34 -0.51 4.01 2.08 1yobB1 THR 54 H -0.43 0.47 0.44 -0.55 8.28 8.22 1yobB1 THR 54 HA 0.14 0.09 0.69 -0.75 4.39 4.55 1yobB1 THR 54 HB -0.56 0.09 -0.14 -0.04 4.32 3.67 1yobB1 THR 54 HG23 -0.39 0.02 -0.21 -0.04 1.22 0.59 1yobB1 PRO 55 HA -0.07 0.27 0.82 -0.51 4.44 4.94 1yobB1 PRO 55 HB2 -0.02 0.08 0.10 -0.04 2.28 2.40 1yobB1 PRO 55 HB3 0.01 -0.12 0.11 -0.04 2.02 1.99 1yobB1 PRO 55 HG2 0.03 0.08 -0.20 -0.04 2.03 1.90 1yobB1 PRO 55 HG3 0.06 -0.16 0.02 -0.04 2.03 1.90 1yobB1 PRO 55 HD2 0.16 0.09 0.18 -0.04 3.68 4.07 1yobB1 PRO 55 HD3 0.11 0.25 0.21 -0.04 3.65 4.18 1yobB1 THR 56 H -0.08 0.20 0.27 -0.55 8.28 8.12 1yobB1 THR 56 HA -0.09 0.29 0.86 -0.75 4.39 4.69 1yobB1 THR 56 HB -0.13 -0.07 0.23 -0.04 4.32 4.31 1yobB1 THR 56 HG23 -0.10 0.08 -0.03 -0.04 1.22 1.12 1yobB1 LEU 57 H -0.07 0.87 0.14 -0.55 8.37 8.76 1yobB1 LEU 57 HA -0.14 0.16 0.87 -0.75 4.35 4.48 1yobB1 LEU 57 HB2 -0.02 0.07 -0.17 -0.04 1.64 1.47 1yobB1 LEU 57 HB3 -0.03 0.08 0.17 -0.04 1.64 1.82 1yobB1 LEU 57 HG -0.02 -0.10 -0.48 -0.04 1.64 1.00 1yobB1 LEU 57 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 1yobB1 LEU 57 HD23 -0.03 0.05 -0.01 -0.04 0.89 0.86 1yobB1 GLY 58 H -0.04 0.34 0.16 -0.55 8.43 8.35 1yobB1 GLY 58 HA2 0.01 0.11 0.33 -0.51 4.01 3.95 1yobB1 GLY 58 HA3 -0.01 0.04 0.33 -0.51 4.01 3.87 1yobB1 GLU 59 H -0.12 -0.06 -0.56 -0.55 8.60 7.32 1yobB1 GLU 59 HA -0.01 -0.08 0.29 -0.75 4.29 3.74 1yobB1 GLU 59 HB2 0.07 0.21 0.10 -0.04 2.09 2.43 1yobB1 GLU 59 HB3 0.16 -0.01 0.12 -0.04 1.99 2.21 1yobB1 GLU 59 HG2 0.40 -0.01 -0.02 -0.04 2.34 2.66 1yobB1 GLU 59 HG3 0.13 -0.13 -0.28 -0.04 2.34 2.02 1yobB1 GLY 60 H -0.08 0.05 0.03 -0.55 8.43 7.89 1yobB1 GLY 60 HA2 -0.02 -0.12 0.34 -0.51 4.01 3.70 1yobB1 GLY 60 HA3 0.00 0.26 0.81 -0.51 4.01 4.58 1yobB1 GLU 61 H -0.04 0.52 -0.16 -0.55 8.60 8.38 1yobB1 GLU 61 HA -0.03 0.25 0.93 -0.75 4.29 4.69 1yobB1 GLU 61 HB2 -0.01 0.04 -0.18 -0.04 2.09 1.89 1yobB1 GLU 61 HB3 -0.01 0.08 -0.11 -0.04 1.99 1.91 1yobB1 GLU 61 HG2 -0.00 -0.00 -0.11 -0.04 2.34 2.19 1yobB1 GLU 61 HG3 -0.01 -0.03 -0.03 -0.04 2.34 2.23 1yobB1 LEU 62 H -0.02 0.17 0.08 -0.55 8.37 8.05 1yobB1 LEU 62 HA -0.04 0.15 0.50 -0.75 4.35 4.20 1yobB1 LEU 62 HB2 0.01 -0.01 -0.01 -0.04 1.64 1.59 1yobB1 LEU 62 HB3 0.09 -0.04 -0.02 -0.04 1.64 1.63 1yobB1 LEU 62 HG -0.08 -0.03 0.02 -0.04 1.64 1.51 1yobB1 LEU 62 HD13 -0.07 0.02 -0.12 -0.04 0.93 0.72 1yobB1 LEU 62 HD23 -0.26 0.02 -0.01 -0.04 0.89 0.60 1yobB1 PRO 63 HA 0.03 0.09 0.34 -0.51 4.44 4.39 1yobB1 PRO 63 HB2 0.07 0.06 -0.15 -0.04 2.28 2.22 1yobB1 PRO 63 HB3 0.07 0.02 -0.07 -0.04 2.02 2.00 1yobB1 PRO 63 HG2 0.27 -0.28 0.17 -0.04 2.03 2.15 1yobB1 PRO 63 HG3 0.32 0.07 0.03 -0.04 2.03 2.41 1yobB1 PRO 63 HD2 0.17 0.10 0.20 -0.04 3.68 4.11 1yobB1 PRO 63 HD3 0.07 0.37 0.15 -0.04 3.65 4.19 1yobB1 GLY 64 H 0.02 0.37 0.08 -0.55 8.43 8.36 1yobB1 GLY 64 HA2 0.01 0.08 0.34 -0.51 4.01 3.94 1yobB1 GLY 64 HA3 0.02 0.03 0.29 -0.51 4.01 3.84 1yobB1 LEU 65 H 0.00 0.16 0.11 -0.55 8.37 8.10 1yobB1 LEU 65 HA 0.00 0.16 0.49 -0.75 4.35 4.25 1yobB1 LEU 65 HB2 0.00 -0.02 0.06 -0.04 1.64 1.64 1yobB1 LEU 65 HB3 0.00 0.11 0.05 -0.04 1.64 1.76 1yobB1 LEU 65 HG -0.00 -0.18 -0.05 -0.04 1.64 1.36 1yobB1 LEU 65 HD13 -0.00 0.02 -0.00 -0.04 0.93 0.90 1yobB1 LEU 65 HD23 -0.00 0.03 -0.29 -0.04 0.89 0.59 1yobB1 SER 66 H 0.00 0.01 -0.14 -0.55 8.46 7.79 1yobB1 SER 66 HA 0.00 0.18 0.42 -0.75 4.49 4.34 1yobB1 SER 66 HB2 0.00 -0.05 -0.03 -0.04 3.95 3.83 1yobB1 SER 66 HB3 0.00 0.10 0.01 -0.04 3.93 4.01 1yobB1 SER 67 H 0.01 0.04 -0.49 -0.55 8.46 7.47 1yobB1 SER 67 HA 0.01 0.21 0.62 -0.75 4.49 4.58 1yobB1 SER 67 HB2 -0.01 -0.20 -0.02 -0.04 3.95 3.68 1yobB1 SER 67 HB3 -0.00 0.06 -0.14 -0.04 3.93 3.80 1yobB1 ASP 68 H 0.01 0.24 -0.89 -0.55 8.40 7.21 1yobB1 ASP 68 HA 0.01 0.18 0.33 -0.75 4.63 4.39 1yobB1 ASP 68 HB2 0.01 0.14 0.10 -0.04 2.71 2.92 1yobB1 ASP 68 HB3 0.01 -0.04 0.11 -0.04 2.70 2.74 1yobB1 ALA 69 H 0.01 0.21 0.10 -0.55 8.40 8.17 1yobB1 ALA 69 HA 0.01 0.11 0.82 -0.75 4.34 4.52 1yobB1 ALA 69 HB3 0.01 -0.06 -0.17 -0.04 1.41 1.15 1yobB1 GLU 70 H 0.01 0.09 0.14 -0.55 8.60 8.30 1yobB1 GLU 70 HA 0.00 0.08 0.39 -0.75 4.29 4.01 1yobB1 GLU 70 HB2 0.01 0.01 0.17 -0.04 2.09 2.24 1yobB1 GLU 70 HB3 0.01 -0.07 0.17 -0.04 1.99 2.06 1yobB1 GLU 70 HG2 0.00 0.01 -0.19 -0.04 2.34 2.11 1yobB1 GLU 70 HG3 0.00 0.02 0.04 -0.04 2.34 2.37 1yobB1 ASN 71 H -0.00 0.02 -0.09 -0.55 8.53 7.90 1yobB1 ASN 71 HA -0.01 0.23 0.86 -0.75 4.76 5.09 1yobB1 ASN 71 HB2 -0.03 0.02 0.04 -0.04 2.88 2.88 1yobB1 ASN 71 HB3 -0.03 -0.04 0.16 -0.04 2.79 2.84 1yobB1 ASN 71 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.97 1yobB1 ASN 71 HD22 -0.02 0.02 0.02 -0.04 7.74 7.72 1yobB1 GLU 72 H -0.03 0.16 0.13 -0.55 8.60 8.31 1yobB1 GLU 72 HA -0.01 -0.10 0.45 -0.75 4.29 3.87 1yobB1 GLU 72 HB2 -0.04 0.12 0.06 -0.04 2.09 2.20 1yobB1 GLU 72 HB3 -0.02 -0.07 0.16 -0.04 1.99 2.02 1yobB1 GLU 72 HG2 -0.01 -0.06 0.07 -0.04 2.34 2.29 1yobB1 GLU 72 HG3 -0.02 -0.00 0.11 -0.04 2.34 2.39 1yobB1 SER 73 H -0.02 0.03 0.12 -0.55 8.46 8.05 1yobB1 SER 73 HA -0.20 0.13 0.32 -0.75 4.49 3.98 1yobB1 SER 73 HB2 -0.04 0.19 -0.55 -0.04 3.95 3.51 1yobB1 SER 73 HB3 0.03 0.30 -0.14 -0.04 3.93 4.08 1yobB1 TRP 74 H 0.03 0.11 0.13 -0.55 7.97 7.70 1yobB1 TRP 74 HA 0.01 0.11 0.34 -0.75 4.62 4.33 1yobB1 TRP 74 HB2 -0.05 -0.04 0.16 -0.04 3.23 3.26 1yobB1 TRP 74 HB3 -0.05 0.07 -0.06 -0.04 3.23 3.15 1yobB1 TRP 74 HD1 -0.05 -0.10 0.14 -0.04 7.22 7.16 1yobB1 TRP 74 HE1 -0.06 0.41 0.24 -0.04 10.20 10.75 1yobB1 TRP 74 HE3 0.03 -0.06 -0.02 -0.04 7.59 7.51 1yobB1 TRP 74 HZ2 0.04 0.06 -0.15 -0.04 7.44 7.35 1yobB1 TRP 74 HZ3 0.23 0.09 -0.11 -0.04 7.13 7.29 1yobB1 TRP 74 HH2 0.22 0.10 -0.12 -0.04 7.19 7.34 1yobB1 GLU 75 H 0.15 0.49 -0.19 -0.55 8.60 8.50 1yobB1 GLU 75 HA 0.04 0.08 0.30 -0.75 4.29 3.96 1yobB1 GLU 75 HB2 0.04 0.07 -0.29 -0.04 2.09 1.87 1yobB1 GLU 75 HB3 0.03 -0.22 0.07 -0.04 1.99 1.83 1yobB1 GLU 75 HG2 0.00 0.11 -0.23 -0.04 2.34 2.19 1yobB1 GLU 75 HG3 0.01 0.05 -0.08 -0.04 2.34 2.27 1yobB1 GLU 76 H 0.03 -0.06 -0.08 -0.55 8.60 7.94 1yobB1 GLU 76 HA -0.02 0.15 0.51 -0.75 4.29 4.18 1yobB1 GLU 76 HB2 0.00 -0.02 0.09 -0.04 2.09 2.12 1yobB1 GLU 76 HB3 -0.01 0.10 0.14 -0.04 1.99 2.17 1yobB1 GLU 76 HG2 -0.01 0.09 0.07 -0.04 2.34 2.45 1yobB1 GLU 76 HG3 -0.00 0.05 0.01 -0.04 2.34 2.35 1yobB1 PHE 77 H 0.10 0.21 -0.44 -0.55 8.34 7.65 1yobB1 PHE 77 HA -0.14 0.13 0.66 -0.75 4.62 4.51 1yobB1 PHE 77 HB2 -0.27 0.06 -0.08 -0.04 3.15 2.82 1yobB1 PHE 77 HB3 -0.21 -0.06 0.06 -0.04 3.06 2.81 1yobB1 PHE 77 HD2 -0.24 0.03 -0.10 -0.04 7.28 6.93 1yobB1 PHE 77 HE2 -0.65 0.09 -0.24 -0.04 7.38 6.54 1yobB1 PHE 77 HZ -0.57 0.02 -0.22 -0.04 7.32 6.50 1yobB1 LEU 78 H 0.00 0.57 0.07 -0.55 8.37 8.46 1yobB1 LEU 78 HA -0.55 0.02 0.30 -0.75 4.35 3.37 1yobB1 LEU 78 HB2 -0.22 0.12 0.14 -0.04 1.64 1.64 1yobB1 LEU 78 HB3 -0.44 0.03 -0.07 -0.04 1.64 1.12 1yobB1 LEU 78 HG -2.93 0.06 -0.06 -0.04 1.64 -1.33 1yobB1 LEU 78 HD13 -0.38 -0.01 -0.06 -0.04 0.93 0.44 1yobB1 LEU 78 HD23 -0.46 -0.02 -0.08 -0.04 0.89 0.29 1yobB1 PRO 79 HA -0.07 0.06 0.39 -0.51 4.44 4.31 1yobB1 PRO 79 HB2 -0.09 0.08 -0.03 -0.04 2.28 2.20 1yobB1 PRO 79 HB3 -0.06 0.00 0.05 -0.04 2.02 1.98 1yobB1 PRO 79 HG2 -0.06 -0.02 0.05 -0.04 2.03 1.96 1yobB1 PRO 79 HG3 -0.07 -0.00 0.04 -0.04 2.03 1.95 1yobB1 PRO 79 HD2 -0.12 0.10 -0.89 -0.04 3.68 2.74 1yobB1 PRO 79 HD3 -0.12 0.24 0.04 -0.04 3.65 3.77 1yobB1 LYS 80 H -0.28 0.35 -0.37 -0.55 8.42 7.57 1yobB1 LYS 80 HA -0.14 0.01 0.42 -0.75 4.32 3.85 1yobB1 LYS 80 HB2 -0.64 0.26 0.16 -0.04 1.87 1.60 1yobB1 LYS 80 HB3 -0.24 -0.16 0.07 -0.04 1.79 1.42 1yobB1 LYS 80 HG2 -0.10 -0.07 0.08 -0.04 1.46 1.33 1yobB1 LYS 80 HG3 -0.14 0.17 0.18 -0.04 1.46 1.62 1yobB1 LYS 80 HD2 0.01 0.04 0.07 -0.04 1.69 1.77 1yobB1 LYS 80 HD3 -0.02 -0.10 0.05 -0.04 1.68 1.57 1yobB1 LYS 80 HE2 -0.01 -0.07 0.03 -0.04 2.99 2.90 1yobB1 LYS 80 HE3 -0.00 0.11 0.01 -0.04 2.99 3.06 1yobB1 ILE 81 H -0.42 0.37 -0.22 -0.55 8.25 7.43 1yobB1 ILE 81 HA -0.09 0.15 0.95 -0.75 4.18 4.44 1yobB1 ILE 81 HB 0.13 0.02 0.10 -0.04 1.89 2.10 1yobB1 ILE 81 HG12 -0.66 0.01 -0.06 -0.04 1.49 0.74 1yobB1 ILE 81 HG13 0.09 0.12 -0.29 -0.04 1.21 1.09 1yobB1 ILE 81 HG23 -0.65 -0.01 -0.13 -0.04 0.93 0.09 1yobB1 ILE 81 HD13 -0.07 -0.02 -0.13 -0.04 0.88 0.62 1yobB1 GLU 82 H -0.01 0.32 -0.27 -0.55 8.60 8.09 1yobB1 GLU 82 HA 0.44 0.07 0.37 -0.75 4.29 4.41 1yobB1 GLU 82 HB2 0.14 -0.04 0.08 -0.04 2.09 2.23 1yobB1 GLU 82 HB3 0.14 -0.00 0.06 -0.04 1.99 2.14 1yobB1 GLU 82 HG2 -0.01 0.55 0.17 -0.04 2.34 3.01 1yobB1 GLU 82 HG3 0.02 -0.05 -0.16 -0.04 2.34 2.11 1yobB1 GLY 83 H 0.01 0.04 -0.55 -0.55 8.43 7.39 1yobB1 GLY 83 HA2 -0.01 0.13 0.58 -0.51 4.01 4.20 1yobB1 GLY 83 HA3 -0.01 -0.06 0.23 -0.51 4.01 3.65 1yobB1 LEU 84 H 0.03 0.39 -0.23 -0.55 8.37 8.02 1yobB1 LEU 84 HA -0.11 0.03 0.54 -0.75 4.35 4.05 1yobB1 LEU 84 HB2 -0.07 0.16 0.05 -0.04 1.64 1.74 1yobB1 LEU 84 HB3 -0.53 0.09 -0.03 -0.04 1.64 1.13 1yobB1 LEU 84 HG -0.07 -0.01 0.01 -0.04 1.64 1.53 1yobB1 LEU 84 HD13 -0.01 -0.05 -0.03 -0.04 0.93 0.79 1yobB1 LEU 84 HD23 0.15 0.02 -0.02 -0.04 0.89 1.00 1yobB1 ASP 85 H -0.24 0.14 0.19 -0.55 8.40 7.94 1yobB1 ASP 85 HA -0.07 0.20 0.93 -0.75 4.63 4.93 1yobB1 ASP 85 HB2 -0.07 0.01 0.06 -0.04 2.71 2.68 1yobB1 ASP 85 HB3 -0.10 0.00 0.16 -0.04 2.70 2.73 1yobB1 PHE 86 H 0.17 0.42 0.22 -0.55 8.34 8.60 1yobB1 PHE 86 HA 0.11 0.26 0.91 -0.75 4.62 5.15 1yobB1 PHE 86 HB2 0.12 0.04 0.03 -0.04 3.15 3.31 1yobB1 PHE 86 HB3 0.20 -0.04 0.11 -0.04 3.06 3.29 1yobB1 PHE 86 HD2 0.13 0.07 -0.09 -0.04 7.28 7.36 1yobB1 PHE 86 HE2 0.36 0.07 -0.15 -0.04 7.38 7.62 1yobB1 PHE 86 HZ 0.48 -0.08 -0.13 -0.04 7.32 7.56 1yobB1 SER 87 H 0.06 -0.00 -0.09 -0.55 8.46 7.88 1yobB1 SER 87 HA 0.09 0.13 0.32 -0.75 4.49 4.27 1yobB1 SER 87 HB2 0.03 -0.02 0.05 -0.04 3.95 3.96 1yobB1 SER 87 HB3 0.04 -0.01 0.04 -0.04 3.93 3.96 1yobB1 GLY 88 H 0.08 0.24 0.14 -0.55 8.43 8.34 1yobB1 GLY 88 HA2 0.07 -0.04 0.37 -0.51 4.01 3.90 1yobB1 GLY 88 HA3 0.06 0.06 0.49 -0.51 4.01 4.12 1yobB1 LYS 89 H 0.16 0.35 -0.69 -0.55 8.42 7.68 1yobB1 LYS 89 HA 0.20 0.17 0.73 -0.75 4.32 4.67 1yobB1 LYS 89 HB2 0.31 0.02 0.07 -0.04 1.87 2.23 1yobB1 LYS 89 HB3 0.27 0.07 -0.03 -0.04 1.79 2.06 1yobB1 LYS 89 HG2 0.13 -0.01 0.07 -0.04 1.46 1.60 1yobB1 LYS 89 HG3 0.12 0.01 -0.16 -0.04 1.46 1.39 1yobB1 LYS 89 HD2 0.24 -0.14 0.06 -0.04 1.69 1.81 1yobB1 LYS 89 HD3 0.28 0.12 0.02 -0.04 1.68 2.05 1yobB1 LYS 89 HE2 0.04 0.00 -0.08 -0.04 2.99 2.90 1yobB1 LYS 89 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.89 1yobB1 THR 90 H 0.40 0.45 0.38 -0.55 8.28 8.96 1yobB1 THR 90 HA 0.15 0.17 1.00 -0.75 4.39 4.96 1yobB1 THR 90 HB 0.32 -0.04 0.21 -0.04 4.32 4.77 1yobB1 THR 90 HG23 -0.14 -0.00 -0.05 -0.04 1.22 0.99 1yobB1 VAL 91 H 0.10 0.75 0.31 -0.55 8.24 8.85 1yobB1 VAL 91 HA 0.16 0.25 1.17 -0.75 4.13 4.95 1yobB1 VAL 91 HB 0.01 -0.05 -0.10 -0.04 2.12 1.94 1yobB1 VAL 91 HG13 -0.19 -0.04 -0.29 -0.04 0.97 0.41 1yobB1 VAL 91 HG23 -0.04 0.01 -0.33 -0.04 0.95 0.55 1yobB1 ALA 92 H 0.24 0.78 0.44 -0.55 8.40 9.31 1yobB1 ALA 92 HA 0.19 0.34 1.06 -0.75 4.34 5.18 1yobB1 ALA 92 HB3 0.09 -0.02 0.09 -0.04 1.41 1.53 1yobB1 LEU 93 H 0.39 0.32 0.26 -0.55 8.37 8.80 1yobB1 LEU 93 HA 0.15 0.25 1.16 -0.75 4.35 5.15 1yobB1 LEU 93 HB2 0.05 -0.02 -0.09 -0.04 1.64 1.54 1yobB1 LEU 93 HB3 -0.08 -0.03 0.01 -0.04 1.64 1.50 1yobB1 LEU 93 HG 0.12 0.00 -0.35 -0.04 1.64 1.37 1yobB1 LEU 93 HD13 0.17 0.03 -0.15 -0.04 0.93 0.94 1yobB1 LEU 93 HD23 -0.08 -0.00 -0.22 -0.04 0.89 0.54 1yobB1 PHE 94 H -0.29 0.69 0.39 -0.55 8.34 8.58 1yobB1 PHE 94 HA -0.64 0.23 0.71 -0.75 4.62 4.16 1yobB1 PHE 94 HB2 -0.87 -0.04 -0.01 -0.04 3.15 2.19 1yobB1 PHE 94 HB3 -1.24 0.08 -0.22 -0.04 3.06 1.63 1yobB1 PHE 94 HD2 -0.08 0.04 -0.36 -0.04 7.28 6.84 1yobB1 PHE 94 HE2 0.02 -0.01 -0.19 -0.04 7.38 7.16 1yobB1 PHE 94 HZ 0.01 -0.00 -0.12 -0.04 7.32 7.17 1yobB1 GLY 95 H -0.29 0.64 0.21 -0.55 8.43 8.44 1yobB1 GLY 95 HA2 -0.25 0.04 1.04 -0.51 4.01 4.32 1yobB1 GLY 95 HA3 -0.28 0.03 0.39 -0.51 4.01 3.64 1yobB1 LEU 96 H -0.10 0.31 0.20 -0.55 8.37 8.24 1yobB1 LEU 96 HA -0.05 0.25 0.91 -0.75 4.35 4.70 1yobB1 LEU 96 HB2 -0.00 -0.09 0.00 -0.04 1.64 1.52 1yobB1 LEU 96 HB3 0.01 -0.10 0.04 -0.04 1.64 1.56 1yobB1 LEU 96 HG 0.05 -0.02 -0.12 -0.04 1.64 1.52 1yobB1 LEU 96 HD13 0.03 -0.01 -0.26 -0.04 0.93 0.65 1yobB1 LEU 96 HD23 0.11 -0.00 -0.39 -0.04 0.89 0.57 1yobB1 GLY 97 H 0.08 0.32 0.34 -0.55 8.43 8.63 1yobB1 GLY 97 HA2 0.02 0.07 0.57 -0.51 4.01 4.17 1yobB1 GLY 97 HA3 0.09 0.03 0.44 -0.51 4.01 4.06 1yobB1 ASP 98 H 0.24 0.26 0.12 -0.55 8.40 8.48 1yobB1 ASP 98 HA 0.12 0.07 0.96 -0.75 4.63 5.03 1yobB1 ASP 98 HB2 0.16 0.05 0.02 -0.04 2.71 2.89 1yobB1 ASP 98 HB3 0.35 0.08 0.22 -0.04 2.70 3.30 1yobB1 GLN 99 H -0.16 0.19 0.04 -0.55 8.47 8.00 1yobB1 GLN 99 HA -0.21 0.08 0.29 -0.75 4.36 3.76 1yobB1 GLN 99 HB2 -0.23 0.46 0.08 -0.04 2.15 2.42 1yobB1 GLN 99 HB3 -1.24 -0.02 0.02 -0.04 2.02 0.74 1yobB1 GLN 99 HG2 -0.14 -0.25 0.13 -0.04 2.40 2.09 1yobB1 GLN 99 HG3 -0.08 0.12 -0.04 -0.04 2.39 2.35 1yobB1 GLN 99 HE21 -0.07 0.15 -0.02 -0.04 6.97 6.99 1yobB1 GLN 99 HE22 -0.06 -0.17 0.00 -0.04 7.69 7.41 1yobB1 VAL 100 H -0.01 -0.06 -0.15 -0.55 8.24 7.46 1yobB1 VAL 100 HA -0.00 0.19 0.48 -0.75 4.13 4.05 1yobB1 VAL 100 HB 0.01 -0.09 0.04 -0.04 2.12 2.03 1yobB1 VAL 100 HG13 -0.01 0.04 -0.05 -0.04 0.97 0.90 1yobB1 VAL 100 HG23 -0.01 -0.00 0.03 -0.04 0.95 0.92 1yobB1 GLY 101 H 0.06 -0.10 -0.19 -0.55 8.43 7.65 1yobB1 GLY 101 HA2 -0.17 0.14 0.47 -0.51 4.01 3.95 1yobB1 GLY 101 HA3 -0.12 -0.05 0.30 -0.51 4.01 3.63 1yobB1 TYR 102 H 0.25 0.50 -0.14 -0.55 8.29 8.35 1yobB1 TYR 102 HA 0.06 0.27 0.93 -0.75 4.56 5.07 1yobB1 TYR 102 HB2 0.11 -0.07 0.10 -0.04 3.06 3.15 1yobB1 TYR 102 HB3 0.07 -0.05 0.07 -0.04 2.98 3.04 1yobB1 TYR 102 HD2 0.05 0.04 0.01 -0.04 7.15 7.21 1yobB1 TYR 102 HE2 0.03 0.01 -0.01 -0.04 6.85 6.84 1yobB1 PRO 103 HA 0.21 0.07 0.60 -0.51 4.44 4.81 1yobB1 PRO 103 HB2 0.08 -0.06 0.08 -0.04 2.28 2.35 1yobB1 PRO 103 HB3 0.07 0.19 0.17 -0.04 2.02 2.42 1yobB1 PRO 103 HG2 0.05 -0.03 0.02 -0.04 2.03 2.03 1yobB1 PRO 103 HG3 0.02 0.11 0.04 -0.04 2.03 2.15 1yobB1 PRO 103 HD2 -0.01 0.24 -0.19 -0.04 3.68 3.68 1yobB1 PRO 103 HD3 0.02 0.34 -0.37 -0.04 3.65 3.60 1yobB1 GLU 104 H 0.14 0.11 -0.38 -0.55 8.60 7.92 1yobB1 GLU 104 HA 0.14 0.12 0.92 -0.75 4.29 4.71 1yobB1 GLU 104 HB2 0.10 0.02 -0.02 -0.04 2.09 2.14 1yobB1 GLU 104 HB3 0.08 0.05 0.08 -0.04 1.99 2.17 1yobB1 GLU 104 HG2 0.06 0.03 -0.09 -0.04 2.34 2.30 1yobB1 GLU 104 HG3 0.07 -0.06 -0.07 -0.04 2.34 2.24 1yobB1 ASN 105 H 0.20 0.26 -0.16 -0.55 8.53 8.29 1yobB1 ASN 105 HA 0.09 0.19 0.70 -0.75 4.76 5.00 1yobB1 ASN 105 HB2 0.14 -0.07 -0.04 -0.04 2.88 2.86 1yobB1 ASN 105 HB3 0.05 -0.10 0.06 -0.04 2.79 2.76 1yobB1 ASN 105 HD21 0.09 0.09 -0.16 -0.04 7.03 7.02 1yobB1 ASN 105 HD22 0.16 -0.10 -0.16 -0.04 7.74 7.60 1yobB1 TYR 106 H 0.27 0.35 0.03 -0.55 8.29 8.38 1yobB1 TYR 106 HA 0.02 -0.09 0.47 -0.75 4.56 4.20 1yobB1 TYR 106 HB2 0.12 0.11 0.08 -0.04 3.06 3.32 1yobB1 TYR 106 HB3 -0.08 0.08 0.05 -0.04 2.98 2.99 1yobB1 TYR 106 HD2 -0.22 -0.03 -0.20 -0.04 7.15 6.66 1yobB1 TYR 106 HE2 -0.08 -0.03 -0.23 -0.04 6.85 6.47 1yobB1 LEU 107 H -0.29 0.05 0.20 -0.55 8.37 7.78 1yobB1 LEU 107 HA -0.37 0.03 0.26 -0.75 4.35 3.52 1yobB1 LEU 107 HB2 -0.67 0.21 -0.24 -0.04 1.64 0.90 1yobB1 LEU 107 HB3 -0.48 -0.00 0.10 -0.04 1.64 1.22 1yobB1 LEU 107 HG -2.25 -0.09 -0.26 -0.04 1.64 -1.01 1yobB1 LEU 107 HD13 -1.02 0.02 -0.07 -0.04 0.93 -0.18 1yobB1 LEU 107 HD23 -0.44 0.01 -0.31 -0.04 0.89 0.11 1yobB1 ASP 108 H -0.11 0.40 -0.41 -0.55 8.40 7.74 1yobB1 ASP 108 HA -0.07 -0.07 0.24 -0.75 4.63 3.98 1yobB1 ASP 108 HB2 -0.05 -0.10 0.11 -0.04 2.71 2.63 1yobB1 ASP 108 HB3 -0.03 0.20 0.02 -0.04 2.70 2.84 1yobB1 ALA 109 H -0.12 0.06 -0.31 -0.55 8.40 7.49 1yobB1 ALA 109 HA -0.11 0.04 0.21 -0.75 4.34 3.74 1yobB1 ALA 109 HB3 -0.14 0.03 -0.13 -0.04 1.41 1.12 1yobB1 LEU 110 H -0.19 0.27 -0.50 -0.55 8.37 7.40 1yobB1 LEU 110 HA -0.21 0.05 0.28 -0.75 4.35 3.71 1yobB1 LEU 110 HB2 -0.26 -0.09 0.02 -0.04 1.64 1.27 1yobB1 LEU 110 HB3 -0.19 0.07 -0.07 -0.04 1.64 1.41 1yobB1 LEU 110 HG -0.29 0.02 -0.15 -0.04 1.64 1.17 1yobB1 LEU 110 HD13 -0.13 0.01 -0.24 -0.04 0.93 0.53 1yobB1 LEU 110 HD23 -0.24 -0.02 -0.26 -0.04 0.89 0.33 1yobB1 GLY 111 H -0.09 0.42 -0.36 -0.55 8.43 7.85 1yobB1 GLY 111 HA2 0.02 0.09 0.43 -0.51 4.01 4.03 1yobB1 GLY 111 HA3 -0.01 0.16 0.04 -0.51 4.01 3.69 1yobB1 GLU 112 H -0.04 0.29 -0.11 -0.55 8.60 8.19 1yobB1 GLU 112 HA 0.02 0.10 0.46 -0.75 4.29 4.11 1yobB1 GLU 112 HB2 -0.05 -0.00 -0.05 -0.04 2.09 1.95 1yobB1 GLU 112 HB3 -0.02 0.03 0.05 -0.04 1.99 2.01 1yobB1 GLU 112 HG2 -0.07 0.09 0.13 -0.04 2.34 2.45 1yobB1 GLU 112 HG3 -0.10 -0.01 0.08 -0.04 2.34 2.26 1yobB1 LEU 113 H -0.10 0.53 -0.18 -0.55 8.37 8.07 1yobB1 LEU 113 HA -0.08 0.01 0.30 -0.75 4.35 3.82 1yobB1 LEU 113 HB2 -0.30 0.15 0.08 -0.04 1.64 1.53 1yobB1 LEU 113 HB3 -0.13 0.11 -0.10 -0.04 1.64 1.48 1yobB1 LEU 113 HG -0.29 0.05 -0.10 -0.04 1.64 1.25 1yobB1 LEU 113 HD13 -1.04 -0.03 -0.07 -0.04 0.93 -0.25 1yobB1 LEU 113 HD23 -0.94 -0.01 -0.19 -0.04 0.89 -0.29 1yobB1 TYR 114 H 0.13 0.36 -0.42 -0.55 8.29 7.81 1yobB1 TYR 114 HA 0.08 0.03 0.31 -0.75 4.56 4.22 1yobB1 TYR 114 HB2 0.00 0.04 0.07 -0.04 3.06 3.13 1yobB1 TYR 114 HB3 0.00 0.14 0.18 -0.04 2.98 3.26 1yobB1 TYR 114 HD2 0.03 0.05 -0.06 -0.04 7.15 7.13 1yobB1 TYR 114 HE2 0.04 0.01 -0.05 -0.04 6.85 6.80 1yobB1 SER 115 H 0.13 0.50 -0.21 -0.55 8.46 8.33 1yobB1 SER 115 HA -0.17 0.01 0.43 -0.75 4.49 4.01 1yobB1 SER 115 HB2 0.04 0.05 0.16 -0.04 3.95 4.15 1yobB1 SER 115 HB3 0.00 -0.04 0.01 -0.04 3.93 3.86 1yobB1 PHE 116 H 0.08 0.66 -0.10 -0.55 8.34 8.43 1yobB1 PHE 116 HA -0.19 0.00 0.32 -0.75 4.62 4.00 1yobB1 PHE 116 HB2 -0.22 -0.05 0.05 -0.04 3.15 2.89 1yobB1 PHE 116 HB3 -0.42 0.08 0.08 -0.04 3.06 2.76 1yobB1 PHE 116 HD2 -1.18 -0.02 -0.13 -0.04 7.28 5.91 1yobB1 PHE 116 HE2 -0.38 -0.00 -0.12 -0.04 7.38 6.84 1yobB1 PHE 116 HZ -0.14 0.04 -0.41 -0.04 7.32 6.77 1yobB1 PHE 117 H 0.03 0.44 -0.25 -0.55 8.34 8.01 1yobB1 PHE 117 HA -0.41 0.11 0.56 -0.75 4.62 4.13 1yobB1 PHE 117 HB2 -0.11 0.08 0.02 -0.04 3.15 3.10 1yobB1 PHE 117 HB3 -0.18 -0.00 -0.12 -0.04 3.06 2.72 1yobB1 PHE 117 HD2 -0.63 0.18 -0.07 -0.04 7.28 6.73 1yobB1 PHE 117 HE2 -0.28 -0.04 -0.12 -0.04 7.38 6.89 1yobB1 PHE 117 HZ 0.33 -0.07 -0.13 -0.04 7.32 7.40 1yobB1 LYS 118 H -0.16 0.61 -0.02 -0.55 8.42 8.30 1yobB1 LYS 118 HA -0.10 0.15 0.35 -0.75 4.32 3.96 1yobB1 LYS 118 HB2 -0.65 -0.01 0.10 -0.04 1.87 1.27 1yobB1 LYS 118 HB3 -0.42 0.02 0.17 -0.04 1.79 1.53 1yobB1 LYS 118 HG2 -0.25 -0.07 -0.06 -0.04 1.46 1.03 1yobB1 LYS 118 HG3 -0.14 -0.00 -0.23 -0.04 1.46 1.05 1yobB1 LYS 118 HD2 -0.09 0.11 0.05 -0.04 1.69 1.72 1yobB1 LYS 118 HD3 -0.25 -0.03 0.01 -0.04 1.68 1.38 1yobB1 LYS 118 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.89 1yobB1 LYS 118 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1yobB1 ASP 119 H -0.17 0.67 -0.20 -0.55 8.40 8.15 1yobB1 ASP 119 HA -0.08 -0.02 0.39 -0.75 4.63 4.16 1yobB1 ASP 119 HB2 -0.19 0.17 0.06 -0.04 2.71 2.72 1yobB1 ASP 119 HB3 -0.11 -0.08 0.05 -0.04 2.70 2.52 1yobB1 ARG 120 H -0.15 0.31 -0.72 -0.55 8.46 7.35 1yobB1 ARG 120 HA -0.04 0.14 0.80 -0.75 4.34 4.49 1yobB1 ARG 120 HB2 -0.09 0.12 0.18 -0.04 1.90 2.07 1yobB1 ARG 120 HB3 0.30 -0.31 0.27 -0.04 1.80 2.02 1yobB1 ARG 120 HG2 0.00 0.11 0.05 -0.04 1.67 1.79 1yobB1 ARG 120 HG3 -0.07 -0.02 0.09 -0.04 1.67 1.62 1yobB1 ARG 120 HD2 -0.31 -0.15 -0.26 -0.04 3.22 2.46 1yobB1 ARG 120 HD3 -0.86 0.44 0.12 -0.04 3.22 2.88 1yobB1 GLY 121 H -0.01 0.45 -0.43 -0.55 8.43 7.89 1yobB1 GLY 121 HA2 0.02 -0.00 0.33 -0.51 4.01 3.85 1yobB1 GLY 121 HA3 0.05 -0.06 0.42 -0.51 4.01 3.92 1yobB1 ALA 122 H 0.12 0.19 -0.54 -0.55 8.40 7.62 1yobB1 ALA 122 HA 0.17 0.30 0.40 -0.75 4.34 4.46 1yobB1 ALA 122 HB3 0.17 -0.05 -0.16 -0.04 1.41 1.32 1yobB1 LYS 123 H 0.12 0.79 0.34 -0.55 8.42 9.11 1yobB1 LYS 123 HA 0.05 0.12 0.94 -0.75 4.32 4.67 1yobB1 LYS 123 HB2 0.06 0.00 0.04 -0.04 1.87 1.93 1yobB1 LYS 123 HB3 0.08 0.05 0.15 -0.04 1.79 2.03 1yobB1 LYS 123 HG2 0.02 -0.04 -0.30 -0.04 1.46 1.10 1yobB1 LYS 123 HG3 0.03 -0.01 -0.02 -0.04 1.46 1.43 1yobB1 LYS 123 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 1yobB1 LYS 123 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 1yobB1 LYS 123 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1yobB1 LYS 123 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1yobB1 ILE 124 H 0.07 0.16 0.10 -0.55 8.25 8.03 1yobB1 ILE 124 HA 0.09 0.43 0.84 -0.75 4.18 4.78 1yobB1 ILE 124 HB 0.22 -0.06 0.15 -0.04 1.89 2.15 1yobB1 ILE 124 HG12 0.17 -0.06 -0.01 -0.04 1.49 1.55 1yobB1 ILE 124 HG13 0.14 0.04 -0.06 -0.04 1.21 1.29 1yobB1 ILE 124 HG23 0.28 -0.03 -0.17 -0.04 0.93 0.98 1yobB1 ILE 124 HD13 -0.01 -0.04 -0.29 -0.04 0.88 0.50 1yobB1 VAL 125 H 0.03 0.57 0.40 -0.55 8.24 8.70 1yobB1 VAL 125 HA 0.01 0.12 0.92 -0.75 4.13 4.42 1yobB1 VAL 125 HB -0.18 -0.06 0.11 -0.04 2.12 1.94 1yobB1 VAL 125 HG13 -0.11 0.03 -0.18 -0.04 0.97 0.67 1yobB1 VAL 125 HG23 -0.41 0.02 -0.14 -0.04 0.95 0.38 1yobB1 GLY 126 H 0.02 0.08 0.17 -0.55 8.43 8.15 1yobB1 GLY 126 HA2 0.07 0.05 0.29 -0.51 4.01 3.90 1yobB1 GLY 126 HA3 0.23 0.12 0.87 -0.51 4.01 4.72 1yobB1 SER 127 H 0.15 -0.03 0.06 -0.55 8.46 8.09 1yobB1 SER 127 HA 0.21 0.22 0.19 -0.75 4.49 4.36 1yobB1 SER 127 HB2 0.10 0.05 -0.05 -0.04 3.95 4.02 1yobB1 SER 127 HB3 0.10 0.01 0.03 -0.04 3.93 4.03 1yobB1 TRP 128 H 0.33 0.61 0.13 -0.55 7.97 8.50 1yobB1 TRP 128 HA 0.14 0.13 0.90 -0.75 4.62 5.04 1yobB1 TRP 128 HB2 0.10 0.10 -0.45 -0.04 3.23 2.94 1yobB1 TRP 128 HB3 0.09 0.04 -0.12 -0.04 3.23 3.20 1yobB1 TRP 128 HD1 -0.04 -0.01 -0.09 -0.04 7.22 7.05 1yobB1 TRP 128 HE1 0.32 0.04 0.03 -0.04 10.20 10.55 1yobB1 TRP 128 HE3 0.31 0.17 -0.02 -0.04 7.59 8.01 1yobB1 TRP 128 HZ2 0.14 -0.04 0.04 -0.04 7.44 7.53 1yobB1 TRP 128 HZ3 0.23 0.03 -0.13 -0.04 7.13 7.22 1yobB1 TRP 128 HH2 0.14 -0.02 0.06 -0.04 7.19 7.33 1yobB1 SER 129 H -0.67 0.15 0.13 -0.55 8.46 7.52 1yobB1 SER 129 HA -0.13 0.08 0.45 -0.75 4.49 4.14 1yobB1 SER 129 HB2 -0.26 0.07 0.13 -0.04 3.95 3.85 1yobB1 SER 129 HB3 -0.51 0.05 0.13 -0.04 3.93 3.55 1yobB1 THR 130 H -0.09 0.21 0.23 -0.55 8.28 8.08 1yobB1 THR 130 HA 0.00 0.15 0.53 -0.75 4.39 4.32 1yobB1 THR 130 HB 0.12 -0.03 0.04 -0.04 4.32 4.41 1yobB1 THR 130 HG23 -0.65 0.01 -0.12 -0.04 1.22 0.42 1yobB1 ASP 131 H 0.02 -0.01 -0.19 -0.55 8.40 7.67 1yobB1 ASP 131 HA 0.10 0.00 0.41 -0.75 4.63 4.39 1yobB1 ASP 131 HB2 -0.01 0.00 0.05 -0.04 2.71 2.71 1yobB1 ASP 131 HB3 0.02 0.03 -0.02 -0.04 2.70 2.69 1yobB1 GLY 132 H 0.12 0.11 0.20 -0.55 8.43 8.31 1yobB1 GLY 132 HA2 0.02 -0.02 0.31 -0.51 4.01 3.81 1yobB1 GLY 132 HA3 0.01 0.15 0.63 -0.51 4.01 4.28 1yobB1 TYR 133 H 0.40 0.39 0.05 -0.55 8.29 8.58 1yobB1 TYR 133 HA 0.14 0.09 0.87 -0.75 4.56 4.90 1yobB1 TYR 133 HB2 0.55 0.13 -0.03 -0.04 3.06 3.68 1yobB1 TYR 133 HB3 0.36 -0.12 -0.11 -0.04 2.98 3.07 1yobB1 TYR 133 HD2 0.25 0.00 -0.47 -0.04 7.15 6.89 1yobB1 TYR 133 HE2 0.24 0.01 -0.24 -0.04 6.85 6.82 1yobB1 GLU 134 H 0.16 0.12 0.06 -0.55 8.60 8.39 1yobB1 GLU 134 HA 0.04 0.23 0.92 -0.75 4.29 4.72 1yobB1 GLU 134 HB2 0.03 -0.06 0.08 -0.04 2.09 2.10 1yobB1 GLU 134 HB3 0.01 0.06 -0.01 -0.04 1.99 2.01 1yobB1 GLU 134 HG2 0.02 0.07 -0.15 -0.04 2.34 2.23 1yobB1 GLU 134 HG3 0.03 -0.06 -0.16 -0.04 2.34 2.11 1yobB1 PHE 135 H -0.25 0.41 0.16 -0.55 8.34 8.11 1yobB1 PHE 135 HA 0.04 0.10 0.62 -0.75 4.62 4.62 1yobB1 PHE 135 HB2 0.17 0.02 0.10 -0.04 3.15 3.39 1yobB1 PHE 135 HB3 0.05 -0.01 -0.21 -0.04 3.06 2.85 1yobB1 PHE 135 HD2 0.18 -0.08 -0.59 -0.04 7.28 6.75 1yobB1 PHE 135 HE2 0.05 0.05 -0.21 -0.04 7.38 7.22 1yobB1 PHE 135 HZ -0.25 0.01 -0.17 -0.04 7.32 6.86 1yobB1 GLU 136 H 0.22 0.68 0.42 -0.55 8.60 9.38 1yobB1 GLU 136 HA -0.06 0.17 0.93 -0.75 4.29 4.57 1yobB1 GLU 136 HB2 0.09 0.03 0.01 -0.04 2.09 2.18 1yobB1 GLU 136 HB3 0.03 -0.01 0.04 -0.04 1.99 2.01 1yobB1 GLU 136 HG2 -0.01 0.04 -0.10 -0.04 2.34 2.22 1yobB1 GLU 136 HG3 0.05 -0.08 -0.07 -0.04 2.34 2.19 1yobB1 SER 137 H 0.30 0.51 0.37 -0.55 8.46 9.09 1yobB1 SER 137 HA 0.22 0.15 0.68 -0.75 4.49 4.78 1yobB1 SER 137 HB2 0.12 0.10 0.12 -0.04 3.95 4.25 1yobB1 SER 137 HB3 0.11 -0.02 0.02 -0.04 3.93 3.99 1yobB1 SER 138 H 0.17 0.31 0.03 -0.55 8.46 8.42 1yobB1 SER 138 HA 0.06 0.07 0.52 -0.75 4.49 4.39 1yobB1 SER 138 HB2 -0.11 0.04 -0.22 -0.04 3.95 3.62 1yobB1 SER 138 HB3 -0.03 0.00 -0.11 -0.04 3.93 3.76 1yobB1 GLU 139 H 0.01 0.16 0.00 -0.55 8.60 8.22 1yobB1 GLU 139 HA 0.02 0.18 0.47 -0.75 4.29 4.20 1yobB1 GLU 139 HB2 -0.02 -0.05 0.08 -0.04 2.09 2.06 1yobB1 GLU 139 HB3 0.01 0.07 0.11 -0.04 1.99 2.13 1yobB1 GLU 139 HG2 0.02 -0.07 0.03 -0.04 2.34 2.28 1yobB1 GLU 139 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 1yobB1 ALA 140 H -0.03 0.00 -0.67 -0.55 8.40 7.15 1yobB1 ALA 140 HA -0.07 0.18 0.55 -0.75 4.34 4.24 1yobB1 ALA 140 HB3 -0.07 0.05 -0.07 -0.04 1.41 1.27 1yobB1 VAL 141 H -0.02 0.35 -0.42 -0.55 8.24 7.60 1yobB1 VAL 141 HA -0.10 0.27 0.82 -0.75 4.13 4.36 1yobB1 VAL 141 HB -0.00 0.09 0.05 -0.04 2.12 2.22 1yobB1 VAL 141 HG13 -0.08 -0.02 -0.39 -0.04 0.97 0.45 1yobB1 VAL 141 HG23 -0.27 -0.03 -0.28 -0.04 0.95 0.33 1yobB1 VAL 142 H -0.09 0.87 0.17 -0.55 8.24 8.64 1yobB1 VAL 142 HA -0.03 0.09 0.78 -0.75 4.13 4.21 1yobB1 VAL 142 HB -0.16 0.05 0.00 -0.04 2.12 1.98 1yobB1 VAL 142 HG13 0.02 0.00 -0.12 -0.04 0.97 0.83 1yobB1 VAL 142 HG23 -0.14 -0.00 -0.27 -0.04 0.95 0.49 1yobB1 ASP 143 H -0.01 0.16 0.08 -0.55 8.40 8.08 1yobB1 ASP 143 HA -0.01 0.02 0.32 -0.75 4.63 4.21 1yobB1 ASP 143 HB2 -0.00 0.20 -0.07 -0.04 2.71 2.80 1yobB1 ASP 143 HB3 -0.00 0.01 0.20 -0.04 2.70 2.87 1yobB1 GLY 144 H -0.03 0.07 -0.20 -0.55 8.43 7.72 1yobB1 GLY 144 HA2 -0.05 -0.02 0.20 -0.51 4.01 3.63 1yobB1 GLY 144 HA3 -0.04 0.07 0.30 -0.51 4.01 3.83 1yobB1 LYS 145 H -0.06 0.34 -0.75 -0.55 8.42 7.40 1yobB1 LYS 145 HA -0.11 0.07 0.85 -0.75 4.32 4.38 1yobB1 LYS 145 HB2 -0.01 0.15 -0.07 -0.04 1.87 1.90 1yobB1 LYS 145 HB3 0.03 0.06 -0.15 -0.04 1.79 1.69 1yobB1 LYS 145 HG2 -0.02 -0.10 -0.20 -0.04 1.46 1.09 1yobB1 LYS 145 HG3 -0.03 0.03 -0.27 -0.04 1.46 1.15 1yobB1 LYS 145 HD2 0.00 0.03 -0.09 -0.04 1.69 1.60 1yobB1 LYS 145 HD3 0.04 0.00 -0.16 -0.04 1.68 1.52 1yobB1 LYS 145 HE2 0.02 0.02 -0.10 -0.04 2.99 2.89 1yobB1 LYS 145 HE3 0.00 -0.05 -0.23 -0.04 2.99 2.68 1yobB1 PHE 146 H 0.04 0.70 0.23 -0.55 8.34 8.75 1yobB1 PHE 146 HA -0.10 0.13 0.52 -0.75 4.62 4.42 1yobB1 PHE 146 HB2 0.12 0.12 0.13 -0.04 3.15 3.48 1yobB1 PHE 146 HB3 -0.06 0.09 0.02 -0.04 3.06 3.07 1yobB1 PHE 146 HD2 -0.12 0.12 -0.26 -0.04 7.28 6.98 1yobB1 PHE 146 HE2 -0.70 -0.00 -0.17 -0.04 7.38 6.46 1yobB1 PHE 146 HZ -0.48 -0.07 -0.19 -0.04 7.32 6.54 1yobB1 VAL 147 H -0.01 0.62 0.29 -0.55 8.24 8.59 1yobB1 VAL 147 HA -0.11 0.07 0.34 -0.75 4.13 3.68 1yobB1 VAL 147 HB -0.54 0.00 0.03 -0.04 2.12 1.57 1yobB1 VAL 147 HG13 -0.81 0.03 -0.09 -0.04 0.97 0.05 1yobB1 VAL 147 HG23 -0.13 0.01 -0.14 -0.04 0.95 0.64 1yobB1 GLY 148 H 0.04 0.08 -0.38 -0.55 8.43 7.62 1yobB1 GLY 148 HA2 0.21 0.36 0.50 -0.51 4.01 4.57 1yobB1 GLY 148 HA3 -0.01 0.00 0.17 -0.51 4.01 3.66 1yobB1 LEU 149 H -0.76 0.38 0.28 -0.55 8.37 7.73 1yobB1 LEU 149 HA -1.26 0.02 0.33 -0.75 4.35 2.69 1yobB1 LEU 149 HB2 -3.26 0.11 0.13 -0.04 1.64 -1.42 1yobB1 LEU 149 HB3 -1.43 -0.14 0.14 -0.04 1.64 0.17 1yobB1 LEU 149 HG -0.87 -0.06 -0.34 -0.04 1.64 0.32 1yobB1 LEU 149 HD13 -1.85 -0.02 -0.04 -0.04 0.93 -1.02 1yobB1 LEU 149 HD23 -0.72 -0.02 -0.14 -0.04 0.89 -0.03 1yobB1 ALA 150 H -1.08 0.18 0.16 -0.55 8.40 7.12 1yobB1 ALA 150 HA -0.55 0.15 0.98 -0.75 4.34 4.17 1yobB1 ALA 150 HB3 -0.96 0.02 -0.00 -0.04 1.41 0.43 1yobB1 LEU 151 H -0.19 0.56 0.33 -0.55 8.37 8.53 1yobB1 LEU 151 HA 0.06 0.25 0.90 -0.75 4.35 4.81 1yobB1 LEU 151 HB2 -0.06 -0.01 -0.05 -0.04 1.64 1.47 1yobB1 LEU 151 HB3 -0.04 -0.14 0.00 -0.04 1.64 1.42 1yobB1 LEU 151 HG -0.31 0.01 -0.53 -0.04 1.64 0.77 1yobB1 LEU 151 HD13 -0.20 -0.01 -0.17 -0.04 0.93 0.51 1yobB1 LEU 151 HD23 -0.14 0.05 -0.04 -0.04 0.89 0.72 1yobB1 ASP 152 H 0.04 0.31 -0.01 -0.55 8.40 8.19 1yobB1 ASP 152 HA 0.10 0.18 0.82 -0.75 4.63 4.98 1yobB1 ASP 152 HB2 0.18 0.17 -0.13 -0.04 2.71 2.89 1yobB1 ASP 152 HB3 0.05 0.07 0.15 -0.04 2.70 2.92 1yobB1 LEU 153 H 0.03 0.21 0.17 -0.55 8.37 8.24 1yobB1 LEU 153 HA 0.01 0.15 0.76 -0.75 4.35 4.51 1yobB1 LEU 153 HB2 0.01 -0.05 0.09 -0.04 1.64 1.66 1yobB1 LEU 153 HB3 0.01 0.11 0.17 -0.04 1.64 1.88 1yobB1 LEU 153 HG -0.01 0.09 0.05 -0.04 1.64 1.73 1yobB1 LEU 153 HD13 -0.01 -0.05 -0.18 -0.04 0.93 0.66 1yobB1 LEU 153 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1yobB1 ASP 154 H 0.04 -0.01 -0.06 -0.55 8.40 7.82 1yobB1 ASP 154 HA 0.03 0.25 0.72 -0.75 4.63 4.87 1yobB1 ASP 154 HB2 0.06 -0.11 0.18 -0.04 2.71 2.79 1yobB1 ASP 154 HB3 0.05 0.10 0.06 -0.04 2.70 2.87 1yobB1 ASN 155 H 0.02 -0.15 -0.03 -0.55 8.53 7.83 1yobB1 ASN 155 HA 0.00 0.34 0.99 -0.75 4.76 5.34 1yobB1 ASN 155 HB2 -0.01 -0.03 0.06 -0.04 2.88 2.86 1yobB1 ASN 155 HB3 -0.01 0.13 0.09 -0.04 2.79 2.96 1yobB1 ASN 155 HD21 0.04 -0.08 0.02 -0.04 7.03 6.97 1yobB1 ASN 155 HD22 0.00 -0.02 0.12 -0.04 7.74 7.80 1yobB1 GLN 156 H -0.00 0.13 0.05 -0.55 8.47 8.11 1yobB1 GLN 156 HA -0.02 0.27 0.95 -0.75 4.36 4.81 1yobB1 GLN 156 HB2 -0.04 0.01 0.21 -0.04 2.15 2.29 1yobB1 GLN 156 HB3 -0.05 0.02 0.24 -0.04 2.02 2.18 1yobB1 GLN 156 HG2 -0.06 0.15 -0.09 -0.04 2.40 2.35 1yobB1 GLN 156 HG3 -0.05 -0.23 -0.24 -0.04 2.39 1.83 1yobB1 GLN 156 HE21 -0.28 0.56 0.19 -0.04 6.97 7.39 1yobB1 GLN 156 HE22 -0.11 -0.04 0.04 -0.04 7.69 7.54 1yobB1 SER 157 H -0.00 0.19 -0.17 -0.55 8.46 7.93 1yobB1 SER 157 HA -0.01 -0.01 0.45 -0.75 4.49 4.16 1yobB1 SER 157 HB2 -0.01 0.02 0.13 -0.04 3.95 4.05 1yobB1 SER 157 HB3 0.00 0.19 0.21 -0.04 3.93 4.29 1yobB1 GLY 158 H -0.01 0.10 -0.44 -0.55 8.43 7.53 1yobB1 GLY 158 HA2 -0.01 0.11 0.44 -0.51 4.01 4.05 1yobB1 GLY 158 HA3 -0.00 0.08 0.27 -0.51 4.01 3.84 1yobB1 LYS 159 H -0.01 0.58 -0.18 -0.55 8.42 8.26 1yobB1 LYS 159 HA 0.02 0.18 0.82 -0.75 4.32 4.59 1yobB1 LYS 159 HB2 0.00 0.04 0.06 -0.04 1.87 1.93 1yobB1 LYS 159 HB3 0.03 0.02 0.13 -0.04 1.79 1.93 1yobB1 LYS 159 HG2 -0.01 -0.02 -0.12 -0.04 1.46 1.27 1yobB1 LYS 159 HG3 -0.02 -0.00 0.11 -0.04 1.46 1.50 1yobB1 LYS 159 HD2 -0.05 -0.00 0.04 -0.04 1.69 1.64 1yobB1 LYS 159 HD3 -0.07 0.04 0.05 -0.04 1.68 1.66 1yobB1 LYS 159 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 1yobB1 LYS 159 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1yobB1 THR 160 H -0.01 0.26 -0.20 -0.55 8.28 7.78 1yobB1 THR 160 HA -0.03 0.02 0.32 -0.75 4.39 3.94 1yobB1 THR 160 HB -0.03 0.12 0.13 -0.04 4.32 4.50 1yobB1 THR 160 HG23 -0.07 -0.00 -0.17 -0.04 1.22 0.94 1yobB1 ASP 161 H -0.01 0.18 -0.16 -0.55 8.40 7.86 1yobB1 ASP 161 HA -0.03 0.08 0.38 -0.75 4.63 4.30 1yobB1 ASP 161 HB2 -0.00 0.00 0.06 -0.04 2.71 2.73 1yobB1 ASP 161 HB3 -0.01 0.07 -0.02 -0.04 2.70 2.70 1yobB1 GLU 162 H 0.02 0.15 -0.15 -0.55 8.60 8.08 1yobB1 GLU 162 HA 0.05 0.06 0.42 -0.75 4.29 4.07 1yobB1 GLU 162 HB2 0.08 0.02 0.04 -0.04 2.09 2.19 1yobB1 GLU 162 HB3 0.05 0.01 0.11 -0.04 1.99 2.11 1yobB1 GLU 162 HG2 0.04 -0.00 0.13 -0.04 2.34 2.47 1yobB1 GLU 162 HG3 0.10 0.04 0.07 -0.04 2.34 2.51 1yobB1 ARG 163 H 0.07 0.51 -0.14 -0.55 8.46 8.35 1yobB1 ARG 163 HA 0.33 0.03 0.40 -0.75 4.34 4.34 1yobB1 ARG 163 HB2 -0.02 0.06 0.12 -0.04 1.90 2.03 1yobB1 ARG 163 HB3 -0.19 -0.02 -0.03 -0.04 1.80 1.52 1yobB1 ARG 163 HG2 0.64 0.01 0.04 -0.04 1.67 2.32 1yobB1 ARG 163 HG3 0.22 0.00 0.05 -0.04 1.67 1.90 1yobB1 ARG 163 HD2 0.07 -0.12 -0.20 -0.04 3.22 2.94 1yobB1 ARG 163 HD3 0.15 0.13 0.04 -0.04 3.22 3.50 1yobB1 VAL 164 H -0.06 0.55 -0.07 -0.55 8.24 8.11 1yobB1 VAL 164 HA -0.07 -0.01 0.37 -0.75 4.13 3.67 1yobB1 VAL 164 HB -0.05 0.12 0.12 -0.04 2.12 2.27 1yobB1 VAL 164 HG13 -0.02 0.00 -0.18 -0.04 0.97 0.73 1yobB1 VAL 164 HG23 -0.22 0.02 -0.00 -0.04 0.95 0.71 1yobB1 ALA 165 H 0.04 0.54 -0.15 -0.55 8.40 8.29 1yobB1 ALA 165 HA 0.06 0.05 0.43 -0.75 4.34 4.13 1yobB1 ALA 165 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 1yobB1 ALA 166 H 0.17 0.57 -0.08 -0.55 8.40 8.51 1yobB1 ALA 166 HA 0.17 0.02 0.46 -0.75 4.34 4.23 1yobB1 ALA 166 HB3 0.37 0.01 0.12 -0.04 1.41 1.87 1yobB1 TRP 167 H 0.26 0.63 -0.08 -0.55 7.97 8.23 1yobB1 TRP 167 HA 0.18 0.02 0.38 -0.75 4.62 4.45 1yobB1 TRP 167 HB2 -0.64 0.00 0.11 -0.04 3.23 2.65 1yobB1 TRP 167 HB3 -0.22 0.08 0.14 -0.04 3.23 3.20 1yobB1 TRP 167 HD1 0.10 0.03 -0.01 -0.04 7.22 7.30 1yobB1 TRP 167 HE1 0.03 0.39 0.21 -0.04 10.20 10.78 1yobB1 TRP 167 HE3 -0.15 0.05 -0.09 -0.04 7.59 7.36 1yobB1 TRP 167 HZ2 0.05 0.04 0.03 -0.04 7.44 7.52 1yobB1 TRP 167 HZ3 -0.02 -0.02 -0.16 -0.04 7.13 6.89 1yobB1 TRP 167 HH2 0.21 -0.00 -0.37 -0.04 7.19 6.99 1yobB1 LEU 168 H 0.18 0.64 -0.18 -0.55 8.37 8.47 1yobB1 LEU 168 HA -0.20 -0.00 0.38 -0.75 4.35 3.78 1yobB1 LEU 168 HB2 0.10 0.12 0.21 -0.04 1.64 2.03 1yobB1 LEU 168 HB3 0.13 -0.03 -0.03 -0.04 1.64 1.66 1yobB1 LEU 168 HG 0.21 0.13 0.05 -0.04 1.64 1.98 1yobB1 LEU 168 HD13 0.16 -0.02 -0.06 -0.04 0.93 0.97 1yobB1 LEU 168 HD23 0.06 -0.02 -0.06 -0.04 0.89 0.83 1yobB1 ALA 169 H 0.07 0.63 -0.04 -0.55 8.40 8.51 1yobB1 ALA 169 HA 0.02 -0.02 0.41 -0.75 4.34 4.01 1yobB1 ALA 169 HB3 0.06 0.01 0.12 -0.04 1.41 1.55 1yobB1 GLN 170 H 0.03 0.44 -0.44 -0.55 8.47 7.95 1yobB1 GLN 170 HA 0.00 -0.01 0.47 -0.75 4.36 4.07 1yobB1 GLN 170 HB2 0.19 0.09 0.13 -0.04 2.15 2.52 1yobB1 GLN 170 HB3 0.02 0.17 0.19 -0.04 2.02 2.36 1yobB1 GLN 170 HG2 0.04 -0.04 -0.03 -0.04 2.40 2.33 1yobB1 GLN 170 HG3 0.08 -0.06 0.07 -0.04 2.39 2.44 1yobB1 GLN 170 HE21 0.46 0.34 0.04 -0.04 6.97 7.78 1yobB1 GLN 170 HE22 0.23 -0.15 -0.05 -0.04 7.69 7.68 1yobB1 ILE 171 H -0.29 0.43 -0.06 -0.55 8.25 7.78 1yobB1 ILE 171 HA -0.30 0.13 0.87 -0.75 4.18 4.13 1yobB1 ILE 171 HB -0.71 -0.05 0.02 -0.04 1.89 1.11 1yobB1 ILE 171 HG12 -0.58 0.15 0.12 -0.04 1.49 1.13 1yobB1 ILE 171 HG13 -0.33 0.01 -0.30 -0.04 1.21 0.54 1yobB1 ILE 171 HG23 -0.73 0.02 -0.07 -0.04 0.93 0.11 1yobB1 ILE 171 HD13 -0.85 -0.02 -0.11 -0.04 0.88 -0.14 1yobB1 ALA 172 H -0.13 0.45 -0.13 -0.55 8.40 8.05 1yobB1 ALA 172 HA -0.06 -0.04 0.29 -0.75 4.34 3.78 1yobB1 ALA 172 HB3 0.00 0.08 0.06 -0.04 1.41 1.52 1yobB1 PRO 173 HA -0.03 0.04 0.47 -0.51 4.44 4.41 1yobB1 PRO 173 HB2 -0.08 0.04 0.02 -0.04 2.28 2.22 1yobB1 PRO 173 HB3 -0.04 -0.01 0.08 -0.04 2.02 2.01 1yobB1 PRO 173 HG2 -0.04 0.05 0.04 -0.04 2.03 2.04 1yobB1 PRO 173 HG3 -0.03 -0.00 0.05 -0.04 2.03 2.01 1yobB1 PRO 173 HD2 -0.11 0.20 -0.33 -0.04 3.68 3.40 1yobB1 PRO 173 HD3 -0.05 0.18 0.02 -0.04 3.65 3.75 1yobB1 GLU 174 H -0.25 0.37 -0.17 -0.55 8.60 8.00 1yobB1 GLU 174 HA -0.18 0.04 0.46 -0.75 4.29 3.86 1yobB1 GLU 174 HB2 -0.56 0.13 0.14 -0.04 2.09 1.76 1yobB1 GLU 174 HB3 -0.62 0.00 0.02 -0.04 1.99 1.35 1yobB1 GLU 174 HG2 -0.24 -0.06 0.05 -0.04 2.34 2.05 1yobB1 GLU 174 HG3 -0.18 0.01 0.06 -0.04 2.34 2.18 1yobB1 PHE 175 H -0.20 0.33 -0.39 -0.55 8.34 7.52 1yobB1 PHE 175 HA -0.82 0.21 0.81 -0.75 4.62 4.07 1yobB1 PHE 175 HB2 -0.29 -0.02 -0.03 -0.04 3.15 2.77 1yobB1 PHE 175 HB3 -0.29 -0.00 0.06 -0.04 3.06 2.79 1yobB1 PHE 175 HD2 -1.13 0.07 -0.09 -0.04 7.28 6.10 1yobB1 PHE 175 HE2 -0.38 -0.00 -0.08 -0.04 7.38 6.87 1yobB1 PHE 175 HZ -0.15 0.06 -0.09 -0.04 7.32 7.09 1yobB1 GLY 176 H -0.01 0.27 -0.20 -0.55 8.43 7.94 1yobB1 GLY 176 HA2 0.04 -0.03 0.32 -0.51 4.01 3.83 1yobB1 GLY 176 HA3 0.10 0.01 0.36 -0.51 4.01 3.97 1yobB1 LEU 177 H 0.03 0.51 -0.19 -0.55 8.37 8.17 1yobB1 LEU 177 HA 0.05 0.11 0.57 -0.75 4.35 4.32 1yobB1 LEU 177 HB2 0.03 -0.09 0.07 -0.04 1.64 1.61 1yobB1 LEU 177 HB3 0.14 -0.04 -0.18 -0.04 1.64 1.52 1yobB1 LEU 177 HG -0.03 0.07 -0.13 -0.04 1.64 1.51 1yobB1 LEU 177 HD13 -0.36 -0.02 -0.11 -0.04 0.93 0.40 1yobB1 LEU 177 HD23 -0.30 0.02 -0.06 -0.04 0.89 0.52 1yobB1 SER 178 H 0.13 0.21 0.12 -0.55 8.46 8.37 1yobB1 SER 178 HA 0.06 0.11 0.78 -0.75 4.49 4.69 1yobB1 SER 178 HB2 0.06 0.08 0.02 -0.04 3.95 4.07 1yobB1 SER 178 HB3 0.08 -0.00 0.21 -0.04 3.93 4.17 1yobB1 LEU 179 H 0.07 0.21 -0.04 -0.55 8.37 8.06 1yobB1 LEU 179 HA 0.05 0.19 0.31 -0.75 4.35 4.15 1yobB1 LEU 179 HB2 0.03 -0.00 0.06 -0.04 1.64 1.69 1yobB1 LEU 179 HB3 0.02 0.00 0.03 -0.04 1.64 1.65 1yobB1 LEU 179 HG 0.09 0.06 -0.14 -0.04 1.64 1.61 1yobB1 LEU 179 HD13 0.04 0.01 -0.03 -0.04 0.93 0.92 1yobB1 LEU 179 HD23 0.20 0.02 -0.19 -0.04 0.89 0.88