============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 24 0.900 16.972 49.678 33.723 -99.200 -91.000 PHE 36 1.000 0.822 61.470 38.116 -99.200 -91.000 TYR 49 0.840 1.756 47.954 44.250 -99.200 -91.000 PHE 58 1.000 4.650 51.500 45.350 -99.200 -91.000 PHE 61 1.000 14.118 57.154 43.639 -99.200 -91.000 PHE 62 1.000 6.576 56.560 46.062 -99.200 -91.000 PHE 63 1.000 8.022 53.456 50.613 -99.200 -91.000 PHE 65 1.000 7.703 63.441 45.786 -99.200 -91.000 TYR 75 0.840 1.378 50.991 52.841 -99.200 -91.000 PHE 86 1.000 -6.748 51.592 49.538 -99.200 -91.000 PHE 94 1.000 -5.756 58.142 56.607 -99.200 -91.000 PHE 102 1.000 -7.715 55.878 45.799 -99.200 -91.000 PHE 109 1.000 0.028 48.792 30.748 -99.200 -91.000 TYR 114 0.840 -11.372 50.151 29.867 -99.200 -91.000 PHE 118 1.000 -2.620 40.892 40.975 -99.200 -91.000 TYR 122 0.840 -10.470 41.821 47.263 -99.200 -91.000 TYR 123 0.840 -6.638 47.951 43.983 -99.200 -91.000 TYR 126 0.840 -11.475 51.907 48.397 -99.200 -91.000 TYR 141 0.840 8.328 45.207 36.441 -99.200 -91.000 PHE 143 1.000 7.569 42.495 32.067 -99.200 -91.000 PHE 148 1.000 -7.046 43.638 28.828 -99.200 -91.000 TRP 153 1.040 -15.144 41.952 35.088 -99.200 -91.000 TRP6 153 1.020 -16.771 41.018 33.641 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sbqA1 MET 1 HA 0.04 0.39 0.30 -0.75 4.52 4.50 1sbqA1 MET 1 HB2 0.01 -0.04 0.05 -0.04 2.15 2.13 1sbqA1 MET 1 HB3 0.02 -0.13 0.07 -0.04 2.03 1.94 1sbqA1 MET 1 HG2 -0.00 0.05 -0.01 -0.04 2.63 2.62 1sbqA1 MET 1 HG3 -0.00 -0.01 0.02 -0.04 2.56 2.53 1sbqA1 MET 1 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.02 1sbqA1 ASP 2 H 0.02 0.20 0.15 -0.55 8.40 8.22 1sbqA1 ASP 2 HA 0.03 0.18 0.89 -0.75 4.63 4.97 1sbqA1 ASP 2 HB2 0.01 0.13 0.08 -0.04 2.71 2.89 1sbqA1 ASP 2 HB3 0.00 -0.08 0.12 -0.04 2.70 2.70 1sbqA1 LYS 3 H -0.01 0.22 0.18 -0.55 8.42 8.25 1sbqA1 LYS 3 HA -0.21 0.11 0.36 -0.75 4.32 3.82 1sbqA1 LYS 3 HB2 -0.06 -0.02 0.13 -0.04 1.87 1.89 1sbqA1 LYS 3 HB3 -0.18 0.03 -0.01 -0.04 1.79 1.59 1sbqA1 LYS 3 HG2 -0.47 0.02 -0.04 -0.04 1.46 0.94 1sbqA1 LYS 3 HG3 -0.03 0.04 0.09 -0.04 1.46 1.52 1sbqA1 LYS 3 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 1sbqA1 LYS 3 HD3 -0.09 -0.02 -0.00 -0.04 1.68 1.52 1sbqA1 LYS 3 HE2 -0.11 0.01 -0.04 -0.04 2.99 2.81 1sbqA1 LYS 3 HE3 0.02 0.16 0.05 -0.04 2.99 3.18 1sbqA1 ASN 4 H -0.03 0.11 -0.08 -0.55 8.53 7.98 1sbqA1 ASN 4 HA -0.04 0.08 0.32 -0.75 4.76 4.36 1sbqA1 ASN 4 HB2 -0.01 -0.01 0.00 -0.04 2.88 2.82 1sbqA1 ASN 4 HB3 -0.02 0.07 -0.00 -0.04 2.79 2.80 1sbqA1 ASN 4 HD21 0.01 0.05 0.03 -0.04 7.03 7.07 1sbqA1 ASN 4 HD22 -0.00 0.01 0.03 -0.04 7.74 7.73 1sbqA1 ALA 5 H -0.02 0.04 -0.43 -0.55 8.40 7.44 1sbqA1 ALA 5 HA -0.02 0.05 0.35 -0.75 4.34 3.97 1sbqA1 ALA 5 HB3 -0.01 0.07 0.10 -0.04 1.41 1.53 1sbqA1 LEU 6 H -0.04 0.36 -0.13 -0.55 8.37 8.01 1sbqA1 LEU 6 HA -0.02 0.04 0.37 -0.75 4.35 3.99 1sbqA1 LEU 6 HB2 -0.12 0.06 0.12 -0.04 1.64 1.65 1sbqA1 LEU 6 HB3 -0.09 0.04 -0.12 -0.04 1.64 1.43 1sbqA1 LEU 6 HG 0.02 0.05 -0.08 -0.04 1.64 1.59 1sbqA1 LEU 6 HD13 0.08 -0.04 -0.30 -0.04 0.93 0.63 1sbqA1 LEU 6 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.79 1sbqA1 ARG 7 H -0.10 0.63 0.01 -0.55 8.46 8.45 1sbqA1 ARG 7 HA -0.08 0.01 0.29 -0.75 4.34 3.81 1sbqA1 ARG 7 HB2 -0.07 0.05 0.06 -0.04 1.90 1.89 1sbqA1 ARG 7 HB3 -0.08 -0.02 0.00 -0.04 1.80 1.65 1sbqA1 ARG 7 HG2 -0.16 -0.03 -0.00 -0.04 1.67 1.44 1sbqA1 ARG 7 HG3 -0.14 0.15 -0.07 -0.04 1.67 1.57 1sbqA1 ARG 7 HD2 -0.07 -0.03 -0.09 -0.04 3.22 2.98 1sbqA1 ARG 7 HD3 -0.12 0.02 -0.03 -0.04 3.22 3.04 1sbqA1 LYS 8 H -0.03 0.49 -0.46 -0.55 8.42 7.86 1sbqA1 LYS 8 HA -0.02 0.00 0.51 -0.75 4.32 4.06 1sbqA1 LYS 8 HB2 -0.02 0.27 0.17 -0.04 1.87 2.24 1sbqA1 LYS 8 HB3 -0.02 0.01 0.03 -0.04 1.79 1.78 1sbqA1 LYS 8 HG2 -0.01 -0.03 0.00 -0.04 1.46 1.38 1sbqA1 LYS 8 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.40 1sbqA1 LYS 8 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1sbqA1 LYS 8 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 1sbqA1 LYS 8 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1sbqA1 LYS 8 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1sbqA1 GLN 9 H -0.02 0.52 0.11 -0.55 8.47 8.55 1sbqA1 GLN 9 HA -0.02 -0.01 0.47 -0.75 4.36 4.04 1sbqA1 GLN 9 HB2 0.00 0.08 0.16 -0.04 2.15 2.36 1sbqA1 GLN 9 HB3 -0.01 -0.05 0.08 -0.04 2.02 2.00 1sbqA1 GLN 9 HG2 -0.01 -0.07 0.06 -0.04 2.40 2.34 1sbqA1 GLN 9 HG3 -0.01 0.23 0.16 -0.04 2.39 2.73 1sbqA1 GLN 9 HE21 -0.00 -0.03 -0.06 -0.04 6.97 6.83 1sbqA1 GLN 9 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.59 1sbqA1 ILE 10 H 0.01 0.61 -0.17 -0.55 8.25 8.16 1sbqA1 ILE 10 HA 0.15 0.06 0.54 -0.75 4.18 4.17 1sbqA1 ILE 10 HB 0.03 0.01 0.06 -0.04 1.89 1.95 1sbqA1 ILE 10 HG12 0.19 0.15 0.06 -0.04 1.49 1.85 1sbqA1 ILE 10 HG13 0.05 -0.01 -0.03 -0.04 1.21 1.18 1sbqA1 ILE 10 HG23 0.18 0.07 -0.06 -0.04 0.93 1.08 1sbqA1 ILE 10 HD13 0.02 0.00 -0.01 -0.04 0.88 0.86 1sbqA1 LEU 11 H 0.01 0.60 0.04 -0.55 8.37 8.48 1sbqA1 LEU 11 HA 0.06 0.01 0.41 -0.75 4.35 4.08 1sbqA1 LEU 11 HB2 -0.00 0.07 0.14 -0.04 1.64 1.81 1sbqA1 LEU 11 HB3 0.02 -0.06 0.08 -0.04 1.64 1.64 1sbqA1 LEU 11 HG -0.03 0.35 0.23 -0.04 1.64 2.15 1sbqA1 LEU 11 HD13 -0.02 -0.04 -0.01 -0.04 0.93 0.82 1sbqA1 LEU 11 HD23 -0.02 -0.03 0.03 -0.04 0.89 0.83 1sbqA1 GLN 12 H -0.01 0.37 -0.48 -0.55 8.47 7.80 1sbqA1 GLN 12 HA -0.02 0.00 0.40 -0.75 4.36 3.98 1sbqA1 GLN 12 HB2 -0.03 0.15 0.15 -0.04 2.15 2.38 1sbqA1 GLN 12 HB3 -0.05 0.20 0.17 -0.04 2.02 2.30 1sbqA1 GLN 12 HG2 -0.04 -0.03 -0.00 -0.04 2.40 2.29 1sbqA1 GLN 12 HG3 -0.06 -0.03 -0.17 -0.04 2.39 2.09 1sbqA1 GLN 12 HE21 -0.03 -0.02 0.01 -0.04 6.97 6.90 1sbqA1 GLN 12 HE22 -0.04 -0.02 0.01 -0.04 7.69 7.59 1sbqA1 LYS 13 H -0.09 0.50 -0.01 -0.55 8.42 8.26 1sbqA1 LYS 13 HA -0.25 0.00 0.45 -0.75 4.32 3.76 1sbqA1 LYS 13 HB2 -0.50 0.10 0.17 -0.04 1.87 1.60 1sbqA1 LYS 13 HB3 -1.10 -0.11 0.04 -0.04 1.79 0.57 1sbqA1 LYS 13 HG2 -0.26 -0.08 0.05 -0.04 1.46 1.13 1sbqA1 LYS 13 HG3 -0.16 0.24 0.17 -0.04 1.46 1.66 1sbqA1 LYS 13 HD2 -0.09 0.10 0.01 -0.04 1.69 1.67 1sbqA1 LYS 13 HD3 -0.32 -0.11 0.03 -0.04 1.68 1.24 1sbqA1 LYS 13 HE2 -0.09 -0.06 0.02 -0.04 2.99 2.82 1sbqA1 LYS 13 HE3 -0.06 0.04 0.02 -0.04 2.99 2.96 1sbqA1 ARG 14 H 0.03 0.71 -0.14 -0.55 8.46 8.51 1sbqA1 ARG 14 HA 0.14 -0.04 0.43 -0.75 4.34 4.12 1sbqA1 ARG 14 HB2 0.15 0.07 0.14 -0.04 1.90 2.23 1sbqA1 ARG 14 HB3 0.17 -0.03 -0.01 -0.04 1.80 1.89 1sbqA1 ARG 14 HG2 0.47 0.01 0.03 -0.04 1.67 2.14 1sbqA1 ARG 14 HG3 0.73 -0.03 0.00 -0.04 1.67 2.33 1sbqA1 ARG 14 HD2 0.24 -0.05 -0.02 -0.04 3.22 3.35 1sbqA1 ARG 14 HD3 0.19 0.00 -0.13 -0.04 3.22 3.25 1sbqA1 MET 15 H 0.01 0.54 -0.09 -0.55 8.47 8.39 1sbqA1 MET 15 HA 0.02 -0.01 0.43 -0.75 4.52 4.20 1sbqA1 MET 15 HB2 -0.01 0.13 0.15 -0.04 2.15 2.37 1sbqA1 MET 15 HB3 0.00 -0.07 0.01 -0.04 2.03 1.93 1sbqA1 MET 15 HG2 0.03 -0.08 0.03 -0.04 2.63 2.57 1sbqA1 MET 15 HG3 0.03 0.20 0.11 -0.04 2.56 2.86 1sbqA1 MET 15 HE3 0.00 -0.00 -0.03 -0.04 2.10 2.03 1sbqA1 ALA 16 H -0.07 0.37 -0.31 -0.55 8.40 7.85 1sbqA1 ALA 16 HA -0.04 0.01 0.42 -0.75 4.34 3.97 1sbqA1 ALA 16 HB3 -0.09 -0.01 0.10 -0.04 1.41 1.36 1sbqA1 LEU 17 H -0.08 0.37 -0.42 -0.55 8.37 7.70 1sbqA1 LEU 17 HA -0.08 -0.10 0.41 -0.75 4.35 3.82 1sbqA1 LEU 17 HB2 -0.05 0.27 0.14 -0.04 1.64 1.95 1sbqA1 LEU 17 HB3 -0.06 -0.16 -0.03 -0.04 1.64 1.35 1sbqA1 LEU 17 HG -0.18 0.25 0.08 -0.04 1.64 1.76 1sbqA1 LEU 17 HD13 -0.37 -0.02 0.02 -0.04 0.93 0.52 1sbqA1 LEU 17 HD23 -0.07 -0.05 -0.02 -0.04 0.89 0.70 1sbqA1 SER 18 H -0.03 0.02 0.25 -0.55 8.46 8.16 1sbqA1 SER 18 HA -0.01 0.28 0.71 -0.75 4.49 4.71 1sbqA1 SER 18 HB2 -0.00 0.00 0.19 -0.04 3.95 4.10 1sbqA1 SER 18 HB3 -0.02 0.19 0.19 -0.04 3.93 4.25 1sbqA1 THR 19 H 0.01 0.25 0.21 -0.55 8.28 8.20 1sbqA1 THR 19 HA 0.03 0.11 0.38 -0.75 4.39 4.16 1sbqA1 THR 19 HB 0.02 -0.03 0.12 -0.04 4.32 4.40 1sbqA1 THR 19 HG23 0.03 0.01 -0.03 -0.04 1.22 1.19 1sbqA1 ILE 20 H 0.02 0.06 -0.28 -0.55 8.25 7.50 1sbqA1 ILE 20 HA 0.04 0.13 0.49 -0.75 4.18 4.08 1sbqA1 ILE 20 HB 0.01 -0.04 0.06 -0.04 1.89 1.88 1sbqA1 ILE 20 HG12 0.02 0.05 0.02 -0.04 1.49 1.54 1sbqA1 ILE 20 HG13 0.02 -0.07 0.04 -0.04 1.21 1.15 1sbqA1 ILE 20 HG23 0.02 0.02 -0.09 -0.04 0.93 0.84 1sbqA1 ILE 20 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 1sbqA1 GLU 21 H 0.02 0.05 -0.14 -0.55 8.60 7.98 1sbqA1 GLU 21 HA 0.06 0.09 0.50 -0.75 4.29 4.18 1sbqA1 GLU 21 HB2 -0.00 -0.02 0.17 -0.04 2.09 2.19 1sbqA1 GLU 21 HB3 -0.00 0.03 0.20 -0.04 1.99 2.18 1sbqA1 GLU 21 HG2 -0.01 0.04 0.04 -0.04 2.34 2.36 1sbqA1 GLU 21 HG3 0.04 -0.01 -0.10 -0.04 2.34 2.23 1sbqA1 LYS 22 H 0.03 0.78 -0.04 -0.55 8.42 8.64 1sbqA1 LYS 22 HA 0.03 0.02 0.40 -0.75 4.32 4.01 1sbqA1 LYS 22 HB2 0.02 0.10 -0.03 -0.04 1.87 1.92 1sbqA1 LYS 22 HB3 0.06 0.03 0.03 -0.04 1.79 1.86 1sbqA1 LYS 22 HG2 0.14 -0.11 -0.12 -0.04 1.46 1.33 1sbqA1 LYS 22 HG3 0.13 0.03 -0.01 -0.04 1.46 1.57 1sbqA1 LYS 22 HD2 0.07 0.06 -0.06 -0.04 1.69 1.73 1sbqA1 LYS 22 HD3 0.08 -0.04 -0.07 -0.04 1.68 1.61 1sbqA1 LYS 22 HE2 0.21 0.12 -0.16 -0.04 2.99 3.12 1sbqA1 LYS 22 HE3 0.12 -0.07 -0.08 -0.04 2.99 2.91 1sbqA1 SER 23 H 0.07 0.43 -0.26 -0.55 8.46 8.15 1sbqA1 SER 23 HA 0.07 -0.01 0.34 -0.75 4.49 4.14 1sbqA1 SER 23 HB2 0.08 0.14 0.16 -0.04 3.95 4.30 1sbqA1 SER 23 HB3 0.08 -0.05 0.01 -0.04 3.93 3.93 1sbqA1 HIS 24 H 0.17 0.40 -0.25 -0.55 8.41 8.19 1sbqA1 HIS 24 HA 0.06 0.03 0.48 -0.75 4.63 4.44 1sbqA1 HIS 24 HB2 0.04 -0.01 0.12 -0.04 3.26 3.38 1sbqA1 HIS 24 HB3 0.04 0.12 0.20 -0.04 3.20 3.51 1sbqA1 HIS 24 HD2 0.04 -0.00 0.03 -0.04 6.97 6.99 1sbqA1 HIS 24 HE1 0.04 -0.01 -0.04 -0.04 7.75 7.70 1sbqA1 LEU 25 H 0.12 0.53 -0.11 -0.55 8.37 8.36 1sbqA1 LEU 25 HA -0.09 0.03 0.52 -0.75 4.35 4.05 1sbqA1 LEU 25 HB2 0.14 0.21 0.25 -0.04 1.64 2.20 1sbqA1 LEU 25 HB3 0.36 -0.03 0.00 -0.04 1.64 1.94 1sbqA1 LEU 25 HG 0.28 -0.15 0.08 -0.04 1.64 1.81 1sbqA1 LEU 25 HD13 0.22 0.01 0.03 -0.04 0.93 1.16 1sbqA1 LEU 25 HD23 -0.06 0.02 -0.03 -0.04 0.89 0.78 1sbqA1 ASP 26 H 0.08 0.76 0.03 -0.55 8.40 8.72 1sbqA1 ASP 26 HA -0.06 0.01 0.48 -0.75 4.63 4.30 1sbqA1 ASP 26 HB2 0.02 0.09 0.11 -0.04 2.71 2.89 1sbqA1 ASP 26 HB3 -0.07 0.05 0.05 -0.04 2.70 2.69 1sbqA1 GLN 27 H -0.00 0.56 -0.16 -0.55 8.47 8.33 1sbqA1 GLN 27 HA 0.10 -0.05 0.40 -0.75 4.36 4.05 1sbqA1 GLN 27 HB2 0.11 -0.04 0.12 -0.04 2.15 2.30 1sbqA1 GLN 27 HB3 0.01 0.14 0.21 -0.04 2.02 2.34 1sbqA1 GLN 27 HG2 0.04 0.05 -0.10 -0.04 2.40 2.34 1sbqA1 GLN 27 HG3 0.15 -0.05 -0.20 -0.04 2.39 2.25 1sbqA1 GLN 27 HE21 0.07 -0.00 -0.01 -0.04 6.97 6.98 1sbqA1 GLN 27 HE22 0.12 -0.02 -0.02 -0.04 7.69 7.73 1sbqA1 LYS 28 H -0.13 0.46 -0.20 -0.55 8.42 8.00 1sbqA1 LYS 28 HA -0.01 0.05 0.48 -0.75 4.32 4.08 1sbqA1 LYS 28 HB2 -0.17 0.01 0.15 -0.04 1.87 1.82 1sbqA1 LYS 28 HB3 -0.16 0.06 0.22 -0.04 1.79 1.87 1sbqA1 LYS 28 HG2 -0.03 0.05 0.08 -0.04 1.46 1.52 1sbqA1 LYS 28 HG3 -0.04 -0.02 -0.22 -0.04 1.46 1.15 1sbqA1 LYS 28 HD2 -0.00 0.06 0.04 -0.04 1.69 1.75 1sbqA1 LYS 28 HD3 -0.01 -0.08 0.12 -0.04 1.68 1.68 1sbqA1 LYS 28 HE2 -0.02 -0.03 0.05 -0.04 2.99 2.95 1sbqA1 LYS 28 HE3 0.02 0.02 0.05 -0.04 2.99 3.04 1sbqA1 ILE 29 H -0.07 0.55 -0.12 -0.55 8.25 8.06 1sbqA1 ILE 29 HA -0.08 0.07 0.37 -0.75 4.18 3.78 1sbqA1 ILE 29 HB -0.15 0.05 0.15 -0.04 1.89 1.90 1sbqA1 ILE 29 HG12 -0.11 -0.10 -0.17 -0.04 1.49 1.07 1sbqA1 ILE 29 HG13 -0.06 0.12 0.06 -0.04 1.21 1.29 1sbqA1 ILE 29 HG23 -0.23 -0.01 -0.20 -0.04 0.93 0.45 1sbqA1 ILE 29 HD13 -0.16 -0.06 -0.10 -0.04 0.88 0.51 1sbqA1 ASN 30 H -0.10 0.83 -0.02 -0.55 8.53 8.70 1sbqA1 ASN 30 HA -0.21 0.02 0.41 -0.75 4.76 4.23 1sbqA1 ASN 30 HB2 -0.23 0.16 0.15 -0.04 2.88 2.91 1sbqA1 ASN 30 HB3 -0.46 -0.08 0.04 -0.04 2.79 2.24 1sbqA1 ASN 30 HD21 -0.37 0.39 0.30 -0.04 7.03 7.31 1sbqA1 ASN 30 HD22 -0.24 0.20 0.16 -0.04 7.74 7.82 1sbqA1 GLN 31 H 0.10 0.32 -0.58 -0.55 8.47 7.77 1sbqA1 GLN 31 HA 0.24 0.01 0.47 -0.75 4.36 4.33 1sbqA1 GLN 31 HB2 0.16 0.15 0.17 -0.04 2.15 2.58 1sbqA1 GLN 31 HB3 0.05 0.22 0.19 -0.04 2.02 2.44 1sbqA1 GLN 31 HG2 0.01 -0.01 -0.08 -0.04 2.40 2.28 1sbqA1 GLN 31 HG3 -0.03 -0.05 0.04 -0.04 2.39 2.31 1sbqA1 GLN 31 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 1sbqA1 GLN 31 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.62 1sbqA1 LYS 32 H -0.00 0.47 -0.09 -0.55 8.42 8.25 1sbqA1 LYS 32 HA 0.00 0.04 0.45 -0.75 4.32 4.07 1sbqA1 LYS 32 HB2 -0.06 0.08 0.16 -0.04 1.87 2.01 1sbqA1 LYS 32 HB3 -0.04 -0.05 0.02 -0.04 1.79 1.68 1sbqA1 LYS 32 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 1sbqA1 LYS 32 HG3 -0.01 0.09 0.08 -0.04 1.46 1.58 1sbqA1 LYS 32 HD2 -0.04 -0.09 -0.14 -0.04 1.69 1.37 1sbqA1 LYS 32 HD3 -0.04 -0.02 0.04 -0.04 1.68 1.63 1sbqA1 LYS 32 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.89 1sbqA1 LYS 32 HE3 -0.01 0.09 0.02 -0.04 2.99 3.05 1sbqA1 LEU 33 H -0.05 0.53 -0.17 -0.55 8.37 8.13 1sbqA1 LEU 33 HA -0.01 0.04 0.36 -0.75 4.35 3.98 1sbqA1 LEU 33 HB2 -0.16 0.12 0.11 -0.04 1.64 1.68 1sbqA1 LEU 33 HB3 -0.10 0.04 -0.01 -0.04 1.64 1.53 1sbqA1 LEU 33 HG -0.17 -0.00 -0.06 -0.04 1.64 1.37 1sbqA1 LEU 33 HD13 -0.57 -0.01 -0.09 -0.04 0.93 0.22 1sbqA1 LEU 33 HD23 0.05 0.00 -0.07 -0.04 0.89 0.84 1sbqA1 VAL 34 H 0.02 0.47 -0.24 -0.55 8.24 7.94 1sbqA1 VAL 34 HA -0.45 0.02 0.43 -0.75 4.13 3.39 1sbqA1 VAL 34 HB 0.02 0.12 0.17 -0.04 2.12 2.39 1sbqA1 VAL 34 HG13 -0.43 -0.01 -0.11 -0.04 0.97 0.38 1sbqA1 VAL 34 HG23 0.06 0.01 0.06 -0.04 0.95 1.03 1sbqA1 ALA 35 H -0.02 0.44 -0.26 -0.55 8.40 8.01 1sbqA1 ALA 35 HA -0.04 -0.00 0.38 -0.75 4.34 3.93 1sbqA1 ALA 35 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1sbqA1 PHE 36 H 0.12 0.30 -0.47 -0.55 8.34 7.74 1sbqA1 PHE 36 HA -0.03 0.04 0.51 -0.75 4.62 4.39 1sbqA1 PHE 36 HB2 -0.04 -0.03 0.05 -0.04 3.15 3.09 1sbqA1 PHE 36 HB3 -0.05 0.16 0.16 -0.04 3.06 3.29 1sbqA1 PHE 36 HD2 -0.02 0.01 -0.08 -0.04 7.28 7.15 1sbqA1 PHE 36 HE2 -0.01 -0.02 -0.09 -0.04 7.38 7.22 1sbqA1 PHE 36 HZ -0.01 -0.04 -0.07 -0.04 7.32 7.17 1sbqA1 LEU 37 H -0.03 0.35 -0.08 -0.55 8.37 8.08 1sbqA1 LEU 37 HA -0.23 0.07 0.51 -0.75 4.35 3.94 1sbqA1 LEU 37 HB2 -0.16 0.02 0.12 -0.04 1.64 1.58 1sbqA1 LEU 37 HB3 0.26 0.03 -0.12 -0.04 1.64 1.76 1sbqA1 LEU 37 HG 0.13 0.01 -0.07 -0.04 1.64 1.67 1sbqA1 LEU 37 HD13 0.22 0.04 -0.12 -0.04 0.93 1.03 1sbqA1 LEU 37 HD23 0.27 -0.02 -0.14 -0.04 0.89 0.96 1sbqA1 THR 38 H -0.12 0.56 -0.04 -0.55 8.28 8.12 1sbqA1 THR 38 HA 0.33 -0.01 0.29 -0.75 4.39 4.24 1sbqA1 THR 38 HB -0.00 0.09 0.03 -0.04 4.32 4.40 1sbqA1 THR 38 HG23 0.10 -0.03 -0.09 -0.04 1.22 1.15 1sbqA1 PRO 39 HA -0.02 0.10 0.70 -0.51 4.44 4.72 1sbqA1 PRO 39 HB2 -0.05 -0.04 0.13 -0.04 2.28 2.28 1sbqA1 PRO 39 HB3 -0.02 -0.06 0.05 -0.04 2.02 1.95 1sbqA1 PRO 39 HG2 -0.14 0.12 -0.10 -0.04 2.03 1.87 1sbqA1 PRO 39 HG3 -0.05 -0.02 0.02 -0.04 2.03 1.94 1sbqA1 PRO 39 HD2 -0.09 0.10 -0.63 -0.04 3.68 3.02 1sbqA1 PRO 39 HD3 -0.03 0.03 -0.05 -0.04 3.65 3.57 1sbqA1 LYS 40 H -0.06 0.87 -0.39 -0.55 8.42 8.29 1sbqA1 LYS 40 HA -0.08 0.11 0.94 -0.75 4.32 4.53 1sbqA1 LYS 40 HB2 -0.21 0.10 0.23 -0.04 1.87 1.95 1sbqA1 LYS 40 HB3 -0.13 -0.13 0.15 -0.04 1.79 1.63 1sbqA1 LYS 40 HG2 -0.18 -0.04 -0.02 -0.04 1.46 1.18 1sbqA1 LYS 40 HG3 -0.31 0.07 -0.21 -0.04 1.46 0.96 1sbqA1 LYS 40 HD2 -0.64 -0.04 -0.02 -0.04 1.69 0.95 1sbqA1 LYS 40 HD3 -0.96 0.03 -0.04 -0.04 1.68 0.67 1sbqA1 LYS 40 HE2 -0.11 -0.06 -0.01 -0.04 2.99 2.77 1sbqA1 LYS 40 HE3 -0.14 -0.02 0.01 -0.04 2.99 2.80 1sbqA1 PRO 41 HA -0.03 0.16 0.40 -0.51 4.44 4.46 1sbqA1 PRO 41 HB2 -0.02 -0.01 -0.00 -0.04 2.28 2.21 1sbqA1 PRO 41 HB3 -0.02 0.05 0.07 -0.04 2.02 2.08 1sbqA1 PRO 41 HG2 -0.02 -0.04 0.01 -0.04 2.03 1.94 1sbqA1 PRO 41 HG3 -0.02 0.01 0.02 -0.04 2.03 2.00 1sbqA1 PRO 41 HD2 -0.04 0.19 0.09 -0.04 3.68 3.87 1sbqA1 PRO 41 HD3 -0.02 0.14 -0.32 -0.04 3.65 3.41 1sbqA1 CYS 42 H -0.03 0.10 -0.33 -0.55 8.50 7.68 1sbqA1 CYS 42 HA -0.02 0.12 0.50 -0.75 4.58 4.42 1sbqA1 CYS 42 HB2 -0.02 0.03 0.01 -0.04 2.97 2.95 1sbqA1 CYS 42 HB3 -0.01 -0.01 0.13 -0.04 2.97 3.03 1sbqA1 ILE 43 H -0.03 0.41 -0.50 -0.55 8.25 7.57 1sbqA1 ILE 43 HA -0.03 0.01 0.68 -0.75 4.18 4.09 1sbqA1 ILE 43 HB -0.02 0.21 0.15 -0.04 1.89 2.19 1sbqA1 ILE 43 HG12 -0.02 0.03 -0.10 -0.04 1.49 1.36 1sbqA1 ILE 43 HG13 -0.04 -0.08 -0.10 -0.04 1.21 0.96 1sbqA1 ILE 43 HG23 -0.03 -0.04 -0.25 -0.04 0.93 0.57 1sbqA1 ILE 43 HD13 -0.05 0.00 -0.00 -0.04 0.88 0.78 1sbqA1 LYS 44 H -0.04 0.13 0.19 -0.55 8.42 8.14 1sbqA1 LYS 44 HA -0.06 0.29 0.89 -0.75 4.32 4.69 1sbqA1 LYS 44 HB2 -0.02 -0.02 0.06 -0.04 1.87 1.84 1sbqA1 LYS 44 HB3 -0.03 -0.01 0.14 -0.04 1.79 1.85 1sbqA1 LYS 44 HG2 -0.04 0.05 -0.03 -0.04 1.46 1.41 1sbqA1 LYS 44 HG3 -0.04 0.07 -0.52 -0.04 1.46 0.94 1sbqA1 LYS 44 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.59 1sbqA1 LYS 44 HD3 -0.02 0.06 -0.04 -0.04 1.68 1.65 1sbqA1 LYS 44 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 1sbqA1 LYS 44 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1sbqA1 THR 45 H -0.08 0.12 0.15 -0.55 8.28 7.92 1sbqA1 THR 45 HA -0.16 0.23 0.82 -0.75 4.39 4.53 1sbqA1 THR 45 HB -0.07 -0.04 0.26 -0.04 4.32 4.43 1sbqA1 THR 45 HG23 -0.27 -0.02 -0.18 -0.04 1.22 0.70 1sbqA1 ILE 46 H -0.23 0.85 0.28 -0.55 8.25 8.60 1sbqA1 ILE 46 HA -0.30 0.16 1.09 -0.75 4.18 4.37 1sbqA1 ILE 46 HB -0.11 0.02 -0.27 -0.04 1.89 1.49 1sbqA1 ILE 46 HG12 -0.16 0.04 -0.32 -0.04 1.49 1.01 1sbqA1 ILE 46 HG13 -0.14 0.06 -0.08 -0.04 1.21 1.00 1sbqA1 ILE 46 HG23 -0.16 0.01 -0.20 -0.04 0.93 0.54 1sbqA1 ILE 46 HD13 0.05 -0.01 -0.18 -0.04 0.88 0.69 1sbqA1 ALA 47 H -0.50 0.73 0.39 -0.55 8.40 8.48 1sbqA1 ALA 47 HA -0.39 0.13 0.86 -0.75 4.34 4.20 1sbqA1 ALA 47 HB3 -0.75 -0.02 0.12 -0.04 1.41 0.71 1sbqA1 LEU 48 H -0.36 0.66 0.37 -0.55 8.37 8.49 1sbqA1 LEU 48 HA -0.25 0.17 0.89 -0.75 4.35 4.40 1sbqA1 LEU 48 HB2 -0.73 0.03 0.07 -0.04 1.64 0.96 1sbqA1 LEU 48 HB3 -0.90 -0.10 0.20 -0.04 1.64 0.80 1sbqA1 LEU 48 HG -0.45 0.05 -0.15 -0.04 1.64 1.05 1sbqA1 LEU 48 HD13 -0.35 -0.01 -0.06 -0.04 0.93 0.47 1sbqA1 LEU 48 HD23 -0.48 0.02 -0.20 -0.04 0.89 0.19 1sbqA1 TYR 49 H -0.18 0.24 0.21 -0.55 8.29 8.01 1sbqA1 TYR 49 HA 0.21 0.12 0.66 -0.75 4.56 4.79 1sbqA1 TYR 49 HB2 0.17 -0.06 0.11 -0.04 3.06 3.24 1sbqA1 TYR 49 HB3 0.22 0.17 -0.12 -0.04 2.98 3.22 1sbqA1 TYR 49 HD2 0.17 0.10 -0.58 -0.04 7.15 6.80 1sbqA1 TYR 49 HE2 -0.04 0.01 -0.21 -0.04 6.85 6.57 1sbqA1 GLU 50 H 0.35 0.16 0.12 -0.55 8.60 8.70 1sbqA1 GLU 50 HA 0.29 0.18 0.81 -0.75 4.29 4.81 1sbqA1 GLU 50 HB2 0.14 -0.04 0.18 -0.04 2.09 2.33 1sbqA1 GLU 50 HB3 0.11 0.05 0.02 -0.04 1.99 2.12 1sbqA1 GLU 50 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 1sbqA1 GLU 50 HG3 0.25 -0.02 -0.15 -0.04 2.34 2.38 1sbqA1 PRO 51 HA 0.37 -0.04 0.35 -0.51 4.44 4.62 1sbqA1 PRO 51 HB2 0.14 -0.03 0.09 -0.04 2.28 2.43 1sbqA1 PRO 51 HB3 0.14 0.14 -0.08 -0.04 2.02 2.18 1sbqA1 PRO 51 HG2 0.17 -0.10 0.14 -0.04 2.03 2.20 1sbqA1 PRO 51 HG3 0.07 0.10 0.07 -0.04 2.03 2.23 1sbqA1 PRO 51 HD2 0.21 0.05 0.21 -0.04 3.68 4.11 1sbqA1 PRO 51 HD3 0.32 0.46 0.41 -0.04 3.65 4.80 1sbqA1 ILE 52 H 0.10 0.06 0.19 -0.55 8.25 8.05 1sbqA1 ILE 52 HA 0.07 0.12 0.65 -0.75 4.18 4.27 1sbqA1 ILE 52 HB -0.00 -0.01 0.14 -0.04 1.89 1.98 1sbqA1 ILE 52 HG12 0.04 -0.05 0.11 -0.04 1.49 1.55 1sbqA1 ILE 52 HG13 0.02 0.08 0.02 -0.04 1.21 1.29 1sbqA1 ILE 52 HG23 0.11 -0.03 -0.09 -0.04 0.93 0.87 1sbqA1 ILE 52 HD13 -0.03 -0.01 0.03 -0.04 0.88 0.83 1sbqA1 LYS 53 H 0.07 0.10 0.13 -0.55 8.42 8.17 1sbqA1 LYS 53 HA 0.08 0.02 0.37 -0.75 4.32 4.03 1sbqA1 LYS 53 HB2 0.06 -0.02 0.18 -0.04 1.87 2.05 1sbqA1 LYS 53 HB3 0.07 0.03 0.05 -0.04 1.79 1.90 1sbqA1 LYS 53 HG2 0.05 0.01 0.03 -0.04 1.46 1.50 1sbqA1 LYS 53 HG3 0.06 0.04 0.02 -0.04 1.46 1.53 1sbqA1 LYS 53 HD2 0.05 0.00 0.04 -0.04 1.69 1.74 1sbqA1 LYS 53 HD3 0.05 -0.01 0.06 -0.04 1.68 1.73 1sbqA1 LYS 53 HE2 0.04 0.02 0.02 -0.04 2.99 3.02 1sbqA1 LYS 53 HE3 0.04 -0.00 0.02 -0.04 2.99 3.00 1sbqA1 ASN 54 H 0.10 0.11 0.13 -0.55 8.53 8.32 1sbqA1 ASN 54 HA 0.14 0.02 0.32 -0.75 4.76 4.48 1sbqA1 ASN 54 HB2 0.14 0.16 0.18 -0.04 2.88 3.32 1sbqA1 ASN 54 HB3 0.15 -0.07 -0.05 -0.04 2.79 2.78 1sbqA1 ASN 54 HD21 0.05 0.01 -0.11 -0.04 7.03 6.94 1sbqA1 ASN 54 HD22 0.07 0.01 -0.06 -0.04 7.74 7.73 1sbqA1 GLU 55 H 0.13 0.46 -0.50 -0.55 8.60 8.14 1sbqA1 GLU 55 HA 0.10 0.03 0.43 -0.75 4.29 4.10 1sbqA1 GLU 55 HB2 0.11 0.02 0.02 -0.04 2.09 2.21 1sbqA1 GLU 55 HB3 0.03 0.02 0.05 -0.04 1.99 2.05 1sbqA1 GLU 55 HG2 0.10 0.03 0.00 -0.04 2.34 2.44 1sbqA1 GLU 55 HG3 0.13 0.09 -0.10 -0.04 2.34 2.41 1sbqA1 VAL 56 H -0.21 0.08 0.10 -0.55 8.24 7.66 1sbqA1 VAL 56 HA -0.20 0.01 0.35 -0.75 4.13 3.53 1sbqA1 VAL 56 HB -0.33 0.02 -0.10 -0.04 2.12 1.67 1sbqA1 VAL 56 HG13 -0.38 0.03 -0.17 -0.04 0.97 0.41 1sbqA1 VAL 56 HG23 -0.95 -0.00 -0.12 -0.04 0.95 -0.16 1sbqA1 THR 57 H -0.10 0.05 0.13 -0.55 8.28 7.80 1sbqA1 THR 57 HA -0.17 0.19 0.71 -0.75 4.39 4.36 1sbqA1 THR 57 HB -0.02 -0.09 0.01 -0.04 4.32 4.18 1sbqA1 THR 57 HG23 0.05 -0.02 -0.24 -0.04 1.22 0.97 1sbqA1 PHE 58 H -0.05 0.21 0.12 -0.55 8.34 8.07 1sbqA1 PHE 58 HA -0.38 0.08 0.65 -0.75 4.62 4.22 1sbqA1 PHE 58 HB2 0.02 0.01 0.16 -0.04 3.15 3.31 1sbqA1 PHE 58 HB3 -0.46 0.00 0.01 -0.04 3.06 2.57 1sbqA1 PHE 58 HD2 -0.69 0.02 0.03 -0.04 7.28 6.60 1sbqA1 PHE 58 HE2 -1.06 0.02 -0.04 -0.04 7.38 6.26 1sbqA1 PHE 58 HZ -0.65 0.05 -0.12 -0.04 7.32 6.56 1sbqA1 VAL 59 H -0.17 0.14 0.11 -0.55 8.24 7.77 1sbqA1 VAL 59 HA 0.08 0.23 0.64 -0.75 4.13 4.33 1sbqA1 VAL 59 HB -0.13 0.11 -0.04 -0.04 2.12 2.02 1sbqA1 VAL 59 HG13 -0.82 -0.04 -0.04 -0.04 0.97 0.03 1sbqA1 VAL 59 HG23 0.02 -0.01 0.07 -0.04 0.95 0.99 1sbqA1 ASP 60 H 0.11 0.20 0.15 -0.55 8.40 8.31 1sbqA1 ASP 60 HA 0.28 0.11 0.36 -0.75 4.63 4.63 1sbqA1 ASP 60 HB2 0.13 0.06 0.03 -0.04 2.71 2.89 1sbqA1 ASP 60 HB3 0.11 0.07 0.14 -0.04 2.70 2.97 1sbqA1 PHE 61 H 0.09 0.10 -0.19 -0.55 8.34 7.78 1sbqA1 PHE 61 HA 0.12 0.13 0.46 -0.75 4.62 4.57 1sbqA1 PHE 61 HB2 0.09 0.07 0.08 -0.04 3.15 3.35 1sbqA1 PHE 61 HB3 0.08 -0.01 0.06 -0.04 3.06 3.15 1sbqA1 PHE 61 HD2 0.09 -0.01 -0.22 -0.04 7.28 7.10 1sbqA1 PHE 61 HE2 0.03 0.07 -0.11 -0.04 7.38 7.33 1sbqA1 PHE 61 HZ 0.01 0.12 -0.16 -0.04 7.32 7.25 1sbqA1 PHE 62 H -0.19 0.31 -0.38 -0.55 8.34 7.53 1sbqA1 PHE 62 HA -0.02 0.13 0.45 -0.75 4.62 4.43 1sbqA1 PHE 62 HB2 -0.37 -0.05 0.11 -0.04 3.15 2.79 1sbqA1 PHE 62 HB3 -0.37 0.17 0.13 -0.04 3.06 2.96 1sbqA1 PHE 62 HD2 -0.61 0.01 -0.07 -0.04 7.28 6.57 1sbqA1 PHE 62 HE2 -0.47 0.04 -0.14 -0.04 7.38 6.77 1sbqA1 PHE 62 HZ -0.26 0.05 -0.15 -0.04 7.32 6.92 1sbqA1 PHE 63 H 0.11 0.35 -0.08 -0.55 8.34 8.16 1sbqA1 PHE 63 HA -0.32 0.07 0.37 -0.75 4.62 3.98 1sbqA1 PHE 63 HB2 0.01 0.11 0.07 -0.04 3.15 3.30 1sbqA1 PHE 63 HB3 -0.04 -0.00 0.00 -0.04 3.06 2.98 1sbqA1 PHE 63 HD2 0.03 0.02 -0.12 -0.04 7.28 7.17 1sbqA1 PHE 63 HE2 0.14 0.09 -0.09 -0.04 7.38 7.48 1sbqA1 PHE 63 HZ 0.16 0.02 -0.01 -0.04 7.32 7.45 1sbqA1 GLU 64 H 0.16 0.25 -0.47 -0.55 8.60 8.00 1sbqA1 GLU 64 HA 0.06 0.03 0.44 -0.75 4.29 4.07 1sbqA1 GLU 64 HB2 0.14 0.01 0.09 -0.04 2.09 2.29 1sbqA1 GLU 64 HB3 0.20 0.15 0.13 -0.04 1.99 2.42 1sbqA1 GLU 64 HG2 0.10 -0.03 -0.01 -0.04 2.34 2.35 1sbqA1 GLU 64 HG3 0.08 0.04 -0.15 -0.04 2.34 2.27 1sbqA1 PHE 65 H 0.17 0.42 -0.23 -0.55 8.34 8.15 1sbqA1 PHE 65 HA -0.01 0.00 0.38 -0.75 4.62 4.24 1sbqA1 PHE 65 HB2 0.07 -0.03 0.15 -0.04 3.15 3.30 1sbqA1 PHE 65 HB3 -0.17 0.25 0.21 -0.04 3.06 3.31 1sbqA1 PHE 65 HD2 -0.11 -0.02 -0.10 -0.04 7.28 7.01 1sbqA1 PHE 65 HE2 -0.03 0.02 -0.08 -0.04 7.38 7.25 1sbqA1 PHE 65 HZ -0.03 0.08 -0.27 -0.04 7.32 7.06 1sbqA1 LEU 66 H -0.19 0.25 -0.37 -0.55 8.37 7.52 1sbqA1 LEU 66 HA -0.33 0.07 0.37 -0.75 4.35 3.71 1sbqA1 LEU 66 HB2 -0.17 0.08 0.14 -0.04 1.64 1.65 1sbqA1 LEU 66 HB3 -0.18 0.19 0.00 -0.04 1.64 1.61 1sbqA1 LEU 66 HG -0.92 0.04 -0.07 -0.04 1.64 0.65 1sbqA1 LEU 66 HD13 -0.29 -0.01 -0.14 -0.04 0.93 0.45 1sbqA1 LEU 66 HD23 -0.24 -0.01 -0.16 -0.04 0.89 0.44 1sbqA1 LYS 67 H -0.08 0.49 -0.04 -0.55 8.42 8.23 1sbqA1 LYS 67 HA -0.07 0.03 0.40 -0.75 4.32 3.93 1sbqA1 LYS 67 HB2 -0.02 -0.02 0.13 -0.04 1.87 1.92 1sbqA1 LYS 67 HB3 -0.03 0.07 0.18 -0.04 1.79 1.97 1sbqA1 LYS 67 HG2 -0.04 0.04 -0.20 -0.04 1.46 1.22 1sbqA1 LYS 67 HG3 -0.03 -0.04 0.03 -0.04 1.46 1.39 1sbqA1 LYS 67 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 1sbqA1 LYS 67 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1sbqA1 LYS 67 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.91 1sbqA1 LYS 67 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1sbqA1 ILE 68 H -0.12 0.57 -0.14 -0.55 8.25 8.02 1sbqA1 ILE 68 HA -0.08 0.00 0.43 -0.75 4.18 3.78 1sbqA1 ILE 68 HB -0.15 0.10 0.12 -0.04 1.89 1.92 1sbqA1 ILE 68 HG12 -0.04 -0.05 0.03 -0.04 1.49 1.40 1sbqA1 ILE 68 HG13 -0.03 0.03 0.06 -0.04 1.21 1.22 1sbqA1 ILE 68 HG23 -0.09 -0.01 -0.11 -0.04 0.93 0.68 1sbqA1 ILE 68 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 1sbqA1 ASN 69 H -0.36 0.38 -0.26 -0.55 8.53 7.75 1sbqA1 ASN 69 HA -0.18 0.13 0.77 -0.75 4.76 4.72 1sbqA1 ASN 69 HB2 -0.57 0.05 0.07 -0.04 2.88 2.39 1sbqA1 ASN 69 HB3 -0.27 0.02 0.14 -0.04 2.79 2.63 1sbqA1 ASN 69 HD21 -0.14 -0.07 -0.04 -0.04 7.03 6.74 1sbqA1 ASN 69 HD22 -0.16 0.02 0.02 -0.04 7.74 7.58 1sbqA1 GLN 70 H -0.15 0.25 -0.55 -0.55 8.47 7.48 1sbqA1 GLN 70 HA -0.09 -0.01 0.30 -0.75 4.36 3.81 1sbqA1 GLN 70 HB2 -0.07 0.15 -0.14 -0.04 2.15 2.04 1sbqA1 GLN 70 HB3 -0.06 -0.10 0.22 -0.04 2.02 2.04 1sbqA1 GLN 70 HG2 -0.05 -0.05 0.04 -0.04 2.40 2.30 1sbqA1 GLN 70 HG3 -0.07 0.12 -0.13 -0.04 2.39 2.27 1sbqA1 GLN 70 HE21 -0.03 -0.06 0.01 -0.04 6.97 6.85 1sbqA1 GLN 70 HE22 -0.03 -0.03 0.02 -0.04 7.69 7.61 1sbqA1 ILE 71 H -0.16 0.55 -0.04 -0.55 8.25 8.05 1sbqA1 ILE 71 HA -0.10 0.26 0.73 -0.75 4.18 4.32 1sbqA1 ILE 71 HB -0.16 -0.15 0.02 -0.04 1.89 1.55 1sbqA1 ILE 71 HG12 -0.10 0.27 -0.01 -0.04 1.49 1.61 1sbqA1 ILE 71 HG13 -0.18 0.02 -0.27 -0.04 1.21 0.74 1sbqA1 ILE 71 HG23 -0.10 -0.05 -0.45 -0.04 0.93 0.28 1sbqA1 ILE 71 HD13 -0.08 -0.04 -0.11 -0.04 0.88 0.60 1sbqA1 ARG 72 H -0.10 0.64 0.26 -0.55 8.46 8.71 1sbqA1 ARG 72 HA -0.09 0.04 0.65 -0.75 4.34 4.19 1sbqA1 ARG 72 HB2 -0.05 0.04 0.08 -0.04 1.90 1.93 1sbqA1 ARG 72 HB3 -0.12 0.07 0.23 -0.04 1.80 1.93 1sbqA1 ARG 72 HG2 -0.34 0.01 -0.36 -0.04 1.67 0.93 1sbqA1 ARG 72 HG3 -0.10 -0.07 0.04 -0.04 1.67 1.50 1sbqA1 ARG 72 HD2 -0.07 0.04 -0.04 -0.04 3.22 3.11 1sbqA1 ARG 72 HD3 -0.18 -0.08 -0.07 -0.04 3.22 2.85 1sbqA1 ALA 73 H -0.08 0.11 0.19 -0.55 8.40 8.07 1sbqA1 ALA 73 HA -0.26 0.38 0.96 -0.75 4.34 4.67 1sbqA1 ALA 73 HB3 -0.11 -0.01 0.03 -0.04 1.41 1.28 1sbqA1 VAL 74 H -0.38 0.63 0.38 -0.55 8.24 8.33 1sbqA1 VAL 74 HA -0.07 0.17 0.83 -0.75 4.13 4.30 1sbqA1 VAL 74 HB 0.00 -0.02 -0.24 -0.04 2.12 1.82 1sbqA1 VAL 74 HG13 -0.75 -0.01 -0.40 -0.04 0.97 -0.23 1sbqA1 VAL 74 HG23 -0.32 0.03 -0.25 -0.04 0.95 0.36 1sbqA1 TYR 75 H 0.25 0.74 0.30 -0.55 8.29 9.03 1sbqA1 TYR 75 HA 0.17 0.21 0.89 -0.75 4.56 5.08 1sbqA1 TYR 75 HB2 0.02 0.05 -0.00 -0.04 3.06 3.08 1sbqA1 TYR 75 HB3 0.03 0.04 -0.00 -0.04 2.98 3.01 1sbqA1 TYR 75 HD2 0.04 0.02 -0.22 -0.04 7.15 6.95 1sbqA1 TYR 75 HE2 0.04 0.03 -0.14 -0.04 6.85 6.73 1sbqA1 PRO 76 HA -0.98 0.24 0.59 -0.51 4.44 3.79 1sbqA1 PRO 76 HB2 -0.20 -0.05 0.05 -0.04 2.28 2.03 1sbqA1 PRO 76 HB3 -0.60 -0.02 0.04 -0.04 2.02 1.39 1sbqA1 PRO 76 HG2 0.20 -0.04 0.19 -0.04 2.03 2.33 1sbqA1 PRO 76 HG3 0.27 0.13 0.10 -0.04 2.03 2.49 1sbqA1 PRO 76 HD2 0.19 -0.01 0.23 -0.04 3.68 4.05 1sbqA1 PRO 76 HD3 0.24 0.28 0.22 -0.04 3.65 4.35 1sbqA1 LYS 77 H -0.42 0.72 0.38 -0.55 8.42 8.55 1sbqA1 LYS 77 HA -0.14 0.14 0.87 -0.75 4.32 4.43 1sbqA1 LYS 77 HB2 -0.07 0.05 -0.11 -0.04 1.87 1.70 1sbqA1 LYS 77 HB3 -0.11 -0.06 0.03 -0.04 1.79 1.61 1sbqA1 LYS 77 HG2 -0.04 -0.01 -0.09 -0.04 1.46 1.28 1sbqA1 LYS 77 HG3 -0.08 0.03 -0.32 -0.04 1.46 1.04 1sbqA1 LYS 77 HD2 -0.09 -0.10 0.13 -0.04 1.69 1.59 1sbqA1 LYS 77 HD3 -0.05 -0.00 0.02 -0.04 1.68 1.60 1sbqA1 LYS 77 HE2 -0.04 -0.04 -0.02 -0.04 2.99 2.85 1sbqA1 LYS 77 HE3 -0.06 0.21 -0.02 -0.04 2.99 3.09 1sbqA1 VAL 78 H -0.20 0.16 0.10 -0.55 8.24 7.75 1sbqA1 VAL 78 HA -0.42 0.03 0.66 -0.75 4.13 3.65 1sbqA1 VAL 78 HB -0.36 -0.03 0.11 -0.04 2.12 1.80 1sbqA1 VAL 78 HG13 -0.10 0.01 0.10 -0.04 0.97 0.93 1sbqA1 VAL 78 HG23 -0.17 0.01 -0.07 -0.04 0.95 0.68 1sbqA1 ILE 79 H -0.17 0.55 0.44 -0.55 8.25 8.53 1sbqA1 ILE 79 HA -0.05 0.19 0.82 -0.75 4.18 4.38 1sbqA1 ILE 79 HB -0.03 -0.05 -0.18 -0.04 1.89 1.59 1sbqA1 ILE 79 HG12 -0.08 0.12 -0.15 -0.04 1.49 1.34 1sbqA1 ILE 79 HG13 -0.01 -0.03 -0.13 -0.04 1.21 1.00 1sbqA1 ILE 79 HG23 -0.00 -0.01 -0.07 -0.04 0.93 0.80 1sbqA1 ILE 79 HD13 -0.03 0.04 -0.14 -0.04 0.88 0.70 1sbqA1 SER 80 H -0.03 0.42 0.28 -0.55 8.46 8.57 1sbqA1 SER 80 HA 0.02 0.17 0.43 -0.75 4.49 4.36 1sbqA1 SER 80 HB2 0.04 -0.03 0.22 -0.04 3.95 4.14 1sbqA1 SER 80 HB3 0.02 0.27 -0.12 -0.04 3.93 4.06 1sbqA1 ASP 81 H 0.06 0.20 0.16 -0.55 8.40 8.27 1sbqA1 ASP 81 HA 0.15 0.14 0.51 -0.75 4.63 4.67 1sbqA1 ASP 81 HB2 0.02 0.05 0.16 -0.04 2.71 2.91 1sbqA1 ASP 81 HB3 0.04 0.02 0.12 -0.04 2.70 2.84 1sbqA1 THR 82 H 0.14 -0.19 -0.44 -0.55 8.28 7.24 1sbqA1 THR 82 HA 0.01 0.28 0.83 -0.75 4.39 4.76 1sbqA1 THR 82 HB 0.02 0.04 0.06 -0.04 4.32 4.40 1sbqA1 THR 82 HG23 -0.00 0.01 -0.22 -0.04 1.22 0.96 1sbqA1 GLU 83 H 0.15 -0.11 -0.01 -0.55 8.60 8.09 1sbqA1 GLU 83 HA 0.18 0.30 1.12 -0.75 4.29 5.14 1sbqA1 GLU 83 HB2 0.05 -0.07 -0.01 -0.04 2.09 2.03 1sbqA1 GLU 83 HB3 0.06 0.11 -0.02 -0.04 1.99 2.09 1sbqA1 GLU 83 HG2 0.09 0.09 -0.01 -0.04 2.34 2.47 1sbqA1 GLU 83 HG3 0.08 -0.06 -0.30 -0.04 2.34 2.01 1sbqA1 ILE 84 H 0.06 0.35 0.25 -0.55 8.25 8.36 1sbqA1 ILE 84 HA -0.26 0.17 0.94 -0.75 4.18 4.26 1sbqA1 ILE 84 HB -0.51 -0.09 -0.23 -0.04 1.89 1.02 1sbqA1 ILE 84 HG12 -0.63 0.01 -0.12 -0.04 1.49 0.71 1sbqA1 ILE 84 HG13 -0.44 0.24 -0.58 -0.04 1.21 0.39 1sbqA1 ILE 84 HG23 -0.48 0.01 -0.22 -0.04 0.93 0.20 1sbqA1 ILE 84 HD13 -0.69 -0.01 -0.14 -0.04 0.88 -0.00 1sbqA1 ILE 85 H -0.27 0.58 0.35 -0.55 8.25 8.37 1sbqA1 ILE 85 HA 0.13 0.20 0.84 -0.75 4.18 4.59 1sbqA1 ILE 85 HB 0.12 0.02 0.10 -0.04 1.89 2.08 1sbqA1 ILE 85 HG12 -0.06 0.06 -0.04 -0.04 1.49 1.40 1sbqA1 ILE 85 HG13 -0.06 -0.03 -0.41 -0.04 1.21 0.68 1sbqA1 ILE 85 HG23 0.07 -0.01 -0.17 -0.04 0.93 0.78 1sbqA1 ILE 85 HD13 0.03 0.01 -0.13 -0.04 0.88 0.75 1sbqA1 PHE 86 H 0.28 0.26 0.17 -0.55 8.34 8.50 1sbqA1 PHE 86 HA -0.00 0.44 1.02 -0.75 4.62 5.33 1sbqA1 PHE 86 HB2 0.10 0.06 0.04 -0.04 3.15 3.32 1sbqA1 PHE 86 HB3 -0.02 -0.01 -0.16 -0.04 3.06 2.82 1sbqA1 PHE 86 HD2 -0.20 -0.00 -0.37 -0.04 7.28 6.66 1sbqA1 PHE 86 HE2 -0.68 0.09 -0.12 -0.04 7.38 6.64 1sbqA1 PHE 86 HZ -0.02 -0.03 -0.11 -0.04 7.32 7.12 1sbqA1 ILE 87 H 0.14 0.66 0.32 -0.55 8.25 8.81 1sbqA1 ILE 87 HA 0.27 0.26 0.94 -0.75 4.18 4.90 1sbqA1 ILE 87 HB 0.12 -0.06 -0.27 -0.04 1.89 1.64 1sbqA1 ILE 87 HG12 0.06 0.03 -0.03 -0.04 1.49 1.51 1sbqA1 ILE 87 HG13 0.09 0.10 -0.26 -0.04 1.21 1.11 1sbqA1 ILE 87 HG23 0.07 -0.03 -0.33 -0.04 0.93 0.60 1sbqA1 ILE 87 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.74 1sbqA1 ASP 88 H 0.25 0.50 0.16 -0.55 8.40 8.76 1sbqA1 ASP 88 HA 0.10 0.26 0.86 -0.75 4.63 5.10 1sbqA1 ASP 88 HB2 0.03 -0.02 0.26 -0.04 2.71 2.94 1sbqA1 ASP 88 HB3 -0.09 0.10 0.07 -0.04 2.70 2.73 1sbqA1 GLN 89 H 0.08 0.23 0.19 -0.55 8.47 8.42 1sbqA1 GLN 89 HA -0.00 0.14 0.40 -0.75 4.36 4.14 1sbqA1 GLN 89 HB2 0.01 0.04 0.14 -0.04 2.15 2.30 1sbqA1 GLN 89 HB3 0.02 -0.01 0.13 -0.04 2.02 2.12 1sbqA1 GLN 89 HG2 -0.01 0.01 -0.16 -0.04 2.40 2.20 1sbqA1 GLN 89 HG3 -0.05 0.01 0.09 -0.04 2.39 2.40 1sbqA1 GLN 89 HE21 -0.04 0.00 -0.00 -0.04 6.97 6.89 1sbqA1 GLN 89 HE22 -0.03 0.00 -0.02 -0.04 7.69 7.60 1sbqA1 GLU 90 H 0.07 0.04 -0.23 -0.55 8.60 7.93 1sbqA1 GLU 90 HA 0.02 0.21 0.65 -0.75 4.29 4.42 1sbqA1 GLU 90 HB2 0.06 -0.07 0.02 -0.04 2.09 2.06 1sbqA1 GLU 90 HB3 0.03 0.05 0.13 -0.04 1.99 2.16 1sbqA1 GLU 90 HG2 0.03 0.04 0.01 -0.04 2.34 2.38 1sbqA1 GLU 90 HG3 0.02 0.05 -0.06 -0.04 2.34 2.31 1sbqA1 THR 91 H 0.06 0.40 -0.58 -0.55 8.28 7.61 1sbqA1 THR 91 HA 0.06 0.13 0.16 -0.75 4.39 3.99 1sbqA1 THR 91 HB 0.03 -0.06 0.12 -0.04 4.32 4.37 1sbqA1 THR 91 HG23 0.01 -0.01 -0.26 -0.04 1.22 0.92 1sbqA1 ASN 92 H 0.12 -0.10 -0.33 -0.55 8.53 7.68 1sbqA1 ASN 92 HA 0.05 0.10 0.46 -0.75 4.76 4.61 1sbqA1 ASN 92 HB2 0.29 -0.12 0.04 -0.04 2.88 3.04 1sbqA1 ASN 92 HB3 -0.01 0.13 -0.01 -0.04 2.79 2.85 1sbqA1 ASN 92 HD21 0.06 0.05 -0.02 -0.04 7.03 7.08 1sbqA1 ASN 92 HD22 0.16 -0.06 -0.01 -0.04 7.74 7.79 1sbqA1 THR 93 H 0.03 0.11 0.19 -0.55 8.28 8.07 1sbqA1 THR 93 HA 0.21 0.19 0.71 -0.75 4.39 4.74 1sbqA1 THR 93 HB 0.03 -0.06 0.08 -0.04 4.32 4.33 1sbqA1 THR 93 HG23 0.12 -0.01 -0.17 -0.04 1.22 1.12 1sbqA1 PHE 94 H 0.38 0.78 0.31 -0.55 8.34 9.25 1sbqA1 PHE 94 HA 0.06 0.12 0.88 -0.75 4.62 4.93 1sbqA1 PHE 94 HB2 0.09 -0.01 -0.06 -0.04 3.15 3.13 1sbqA1 PHE 94 HB3 0.05 0.04 -0.16 -0.04 3.06 2.94 1sbqA1 PHE 94 HD2 0.03 0.05 -0.32 -0.04 7.28 6.99 1sbqA1 PHE 94 HE2 0.01 -0.04 -0.10 -0.04 7.38 7.21 1sbqA1 PHE 94 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.20 1sbqA1 GLU 95 H 0.05 0.14 0.06 -0.55 8.60 8.31 1sbqA1 GLU 95 HA 0.15 0.13 0.49 -0.75 4.29 4.31 1sbqA1 GLU 95 HB2 0.05 -0.01 0.01 -0.04 2.09 2.10 1sbqA1 GLU 95 HB3 0.06 0.02 0.04 -0.04 1.99 2.07 1sbqA1 GLU 95 HG2 0.00 0.02 0.02 -0.04 2.34 2.33 1sbqA1 GLU 95 HG3 0.02 0.03 0.01 -0.04 2.34 2.35 1sbqA1 PRO 96 HA 0.40 0.07 0.33 -0.51 4.44 4.73 1sbqA1 PRO 96 HB2 0.00 0.06 0.02 -0.04 2.28 2.31 1sbqA1 PRO 96 HB3 -0.13 0.05 -0.02 -0.04 2.02 1.88 1sbqA1 PRO 96 HG2 -0.13 0.08 0.10 -0.04 2.03 2.04 1sbqA1 PRO 96 HG3 -0.20 0.05 0.13 -0.04 2.03 1.97 1sbqA1 PRO 96 HD2 0.05 0.10 0.15 -0.04 3.68 3.93 1sbqA1 PRO 96 HD3 0.11 0.12 0.26 -0.04 3.65 4.10 1sbqA1 ASN 97 H 0.08 0.10 -0.27 -0.55 8.53 7.90 1sbqA1 ASN 97 HA 0.12 0.27 0.71 -0.75 4.76 5.10 1sbqA1 ASN 97 HB2 0.05 0.00 0.04 -0.04 2.88 2.93 1sbqA1 ASN 97 HB3 0.05 0.05 0.15 -0.04 2.79 3.00 1sbqA1 ASN 97 HD21 0.01 0.38 0.10 -0.04 7.03 7.48 1sbqA1 ASN 97 HD22 0.02 -0.02 0.02 -0.04 7.74 7.73 1sbqA1 GLN 98 H 0.13 0.65 -0.46 -0.55 8.47 8.25 1sbqA1 GLN 98 HA 0.08 0.13 0.70 -0.75 4.36 4.52 1sbqA1 GLN 98 HB2 0.18 0.19 0.03 -0.04 2.15 2.51 1sbqA1 GLN 98 HB3 0.27 -0.02 -0.01 -0.04 2.02 2.22 1sbqA1 GLN 98 HG2 0.02 0.06 0.04 -0.04 2.40 2.48 1sbqA1 GLN 98 HG3 0.03 -0.06 -0.09 -0.04 2.39 2.23 1sbqA1 GLN 98 HE21 -0.27 0.02 0.03 -0.04 6.97 6.72 1sbqA1 GLN 98 HE22 -0.11 0.04 0.02 -0.04 7.69 7.60 1sbqA1 ILE 99 H 0.10 0.25 -0.10 -0.55 8.25 7.95 1sbqA1 ILE 99 HA -0.13 0.06 0.59 -0.75 4.18 3.95 1sbqA1 ILE 99 HB -0.20 0.15 0.07 -0.04 1.89 1.87 1sbqA1 ILE 99 HG12 -0.23 -0.03 -0.24 -0.04 1.49 0.95 1sbqA1 ILE 99 HG13 0.08 -0.05 -0.27 -0.04 1.21 0.93 1sbqA1 ILE 99 HG23 -0.94 -0.07 -0.17 -0.04 0.93 -0.29 1sbqA1 ILE 99 HD13 -0.08 -0.01 -0.17 -0.04 0.88 0.58 1sbqA1 ASP 100 H -0.16 0.57 0.32 -0.55 8.40 8.58 1sbqA1 ASP 100 HA 0.00 0.17 0.80 -0.75 4.63 4.85 1sbqA1 ASP 100 HB2 -0.06 -0.02 0.22 -0.04 2.71 2.80 1sbqA1 ASP 100 HB3 -0.02 0.05 0.17 -0.04 2.70 2.86 1sbqA1 CYS 101 H -0.35 0.16 0.10 -0.55 8.50 7.87 1sbqA1 CYS 101 HA 0.09 0.20 0.65 -0.75 4.58 4.77 1sbqA1 CYS 101 HB2 0.02 0.18 -0.20 -0.04 2.97 2.92 1sbqA1 CYS 101 HB3 -0.06 -0.08 -0.08 -0.04 2.97 2.72 1sbqA1 PHE 102 H 0.27 0.64 0.22 -0.55 8.34 8.92 1sbqA1 PHE 102 HA -0.09 0.15 1.17 -0.75 4.62 5.10 1sbqA1 PHE 102 HB2 0.02 -0.04 0.14 -0.04 3.15 3.24 1sbqA1 PHE 102 HB3 0.03 0.01 -0.09 -0.04 3.06 2.97 1sbqA1 PHE 102 HD2 -0.16 0.07 -0.15 -0.04 7.28 6.99 1sbqA1 PHE 102 HE2 -0.18 0.02 -0.16 -0.04 7.38 7.02 1sbqA1 PHE 102 HZ 0.09 0.15 -0.03 -0.04 7.32 7.50 1sbqA1 LEU 103 H 0.01 0.78 0.26 -0.55 8.37 8.88 1sbqA1 LEU 103 HA 0.05 0.22 0.81 -0.75 4.35 4.67 1sbqA1 LEU 103 HB2 0.01 0.01 0.23 -0.04 1.64 1.84 1sbqA1 LEU 103 HB3 0.12 -0.05 -0.03 -0.04 1.64 1.63 1sbqA1 LEU 103 HG -0.04 0.06 -0.09 -0.04 1.64 1.52 1sbqA1 LEU 103 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.68 1sbqA1 LEU 103 HD23 0.03 0.01 -0.26 -0.04 0.89 0.63 1sbqA1 ILE 104 H 0.02 0.97 0.28 -0.55 8.25 8.97 1sbqA1 ILE 104 HA -0.02 0.22 0.87 -0.75 4.18 4.49 1sbqA1 ILE 104 HB -0.13 -0.04 -0.14 -0.04 1.89 1.55 1sbqA1 ILE 104 HG12 0.01 0.00 -0.28 -0.04 1.49 1.18 1sbqA1 ILE 104 HG13 0.07 0.09 -0.50 -0.04 1.21 0.83 1sbqA1 ILE 104 HG23 -0.64 0.01 -0.16 -0.04 0.93 0.09 1sbqA1 ILE 104 HD13 -0.01 -0.03 -0.16 -0.04 0.88 0.64 1sbqA1 PRO 105 HA -0.31 0.15 0.62 -0.51 4.44 4.39 1sbqA1 PRO 105 HB2 -0.47 0.01 0.00 -0.04 2.28 1.78 1sbqA1 PRO 105 HB3 -1.82 0.05 0.03 -0.04 2.02 0.23 1sbqA1 PRO 105 HG2 -0.22 -0.08 0.07 -0.04 2.03 1.76 1sbqA1 PRO 105 HG3 -0.22 0.03 0.06 -0.04 2.03 1.85 1sbqA1 PRO 105 HD2 -0.61 0.02 0.20 -0.04 3.68 3.25 1sbqA1 PRO 105 HD3 0.10 0.29 0.16 -0.04 3.65 4.16 1sbqA1 LEU 106 H -0.06 0.33 0.24 -0.55 8.37 8.34 1sbqA1 LEU 106 HA 0.15 0.01 0.64 -0.75 4.35 4.39 1sbqA1 LEU 106 HB2 0.03 -0.05 -0.02 -0.04 1.64 1.56 1sbqA1 LEU 106 HB3 -0.03 0.07 -0.35 -0.04 1.64 1.29 1sbqA1 LEU 106 HG -0.10 0.08 -0.08 -0.04 1.64 1.50 1sbqA1 LEU 106 HD13 0.09 -0.02 -0.58 -0.04 0.93 0.38 1sbqA1 LEU 106 HD23 -0.16 0.01 -0.26 -0.04 0.89 0.43 1sbqA1 VAL 107 H -0.13 0.51 0.34 -0.55 8.24 8.41 1sbqA1 VAL 107 HA -0.14 0.12 0.79 -0.75 4.13 4.15 1sbqA1 VAL 107 HB -0.27 0.14 0.14 -0.04 2.12 2.08 1sbqA1 VAL 107 HG13 -0.15 -0.02 -0.04 -0.04 0.97 0.72 1sbqA1 VAL 107 HG23 -0.95 -0.04 -0.09 -0.04 0.95 -0.17 1sbqA1 GLY 108 H -0.02 0.28 0.33 -0.55 8.43 8.46 1sbqA1 GLY 108 HA2 0.13 0.39 0.72 -0.51 4.01 4.74 1sbqA1 GLY 108 HA3 -0.02 -0.03 0.27 -0.51 4.01 3.72 1sbqA1 PHE 109 H -0.00 0.51 0.25 -0.55 8.34 8.54 1sbqA1 PHE 109 HA 0.27 0.37 0.80 -0.75 4.62 5.30 1sbqA1 PHE 109 HB2 0.04 0.12 -0.12 -0.04 3.15 3.15 1sbqA1 PHE 109 HB3 0.03 -0.06 -0.27 -0.04 3.06 2.73 1sbqA1 PHE 109 HD2 -0.01 0.04 -0.28 -0.04 7.28 6.98 1sbqA1 PHE 109 HE2 -0.05 0.01 -0.22 -0.04 7.38 7.07 1sbqA1 PHE 109 HZ -0.05 -0.05 -0.17 -0.04 7.32 7.02 1sbqA1 ASN 110 H 0.11 0.28 0.07 -0.55 8.53 8.45 1sbqA1 ASN 110 HA -0.14 0.53 1.09 -0.75 4.76 5.48 1sbqA1 ASN 110 HB2 -0.32 -0.12 0.34 -0.04 2.88 2.74 1sbqA1 ASN 110 HB3 -0.91 -0.04 0.03 -0.04 2.79 1.83 1sbqA1 ASN 110 HD21 -0.44 -0.01 -0.04 -0.04 7.03 6.50 1sbqA1 ASN 110 HD22 -1.76 0.04 -0.14 -0.04 7.74 5.84 1sbqA1 LYS 111 H -0.12 0.16 0.20 -0.55 8.42 8.11 1sbqA1 LYS 111 HA -0.01 0.13 0.41 -0.75 4.32 4.09 1sbqA1 LYS 111 HB2 -0.02 0.05 0.10 -0.04 1.87 1.95 1sbqA1 LYS 111 HB3 -0.06 0.00 0.14 -0.04 1.79 1.84 1sbqA1 LYS 111 HG2 -0.08 -0.06 0.08 -0.04 1.46 1.36 1sbqA1 LYS 111 HG3 -0.03 0.09 -0.33 -0.04 1.46 1.15 1sbqA1 LYS 111 HD2 -0.04 0.01 -0.03 -0.04 1.69 1.59 1sbqA1 LYS 111 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.61 1sbqA1 LYS 111 HE2 -0.04 0.00 0.02 -0.04 2.99 2.93 1sbqA1 LYS 111 HE3 -0.06 -0.02 0.01 -0.04 2.99 2.89 1sbqA1 ASP 112 H -0.02 -0.00 -0.23 -0.55 8.40 7.61 1sbqA1 ASP 112 HA 0.04 0.24 0.74 -0.75 4.63 4.90 1sbqA1 ASP 112 HB2 0.19 -0.09 0.10 -0.04 2.71 2.87 1sbqA1 ASP 112 HB3 0.25 0.08 0.21 -0.04 2.70 3.20 1sbqA1 ASN 113 H 0.07 0.30 -0.59 -0.55 8.53 7.77 1sbqA1 ASN 113 HA 0.09 -0.04 0.20 -0.75 4.76 4.26 1sbqA1 ASN 113 HB2 -0.10 0.11 -0.24 -0.04 2.88 2.60 1sbqA1 ASN 113 HB3 -0.10 0.31 0.24 -0.04 2.79 3.20 1sbqA1 ASN 113 HD21 -0.04 -0.06 -0.11 -0.04 7.03 6.78 1sbqA1 ASN 113 HD22 -0.06 0.18 -0.13 -0.04 7.74 7.68 1sbqA1 TYR 114 H 0.18 -0.20 -0.64 -0.55 8.29 7.07 1sbqA1 TYR 114 HA 0.03 0.32 0.59 -0.75 4.56 4.74 1sbqA1 TYR 114 HB2 -0.18 -0.20 -0.02 -0.04 3.06 2.62 1sbqA1 TYR 114 HB3 0.03 -0.01 -0.10 -0.04 2.98 2.86 1sbqA1 TYR 114 HD2 -0.06 -0.07 -0.14 -0.04 7.15 6.84 1sbqA1 TYR 114 HE2 -0.05 0.02 -0.03 -0.04 6.85 6.75 1sbqA1 ARG 115 H 0.17 0.63 0.20 -0.55 8.46 8.90 1sbqA1 ARG 115 HA 0.22 0.28 0.92 -0.75 4.34 5.01 1sbqA1 ARG 115 HB2 0.04 0.11 -0.09 -0.04 1.90 1.92 1sbqA1 ARG 115 HB3 0.10 -0.20 0.07 -0.04 1.80 1.73 1sbqA1 ARG 115 HG2 0.08 -0.13 -0.37 -0.04 1.67 1.21 1sbqA1 ARG 115 HG3 0.04 0.07 -0.11 -0.04 1.67 1.64 1sbqA1 ARG 115 HD2 -0.04 0.24 -0.10 -0.04 3.22 3.28 1sbqA1 ARG 115 HD3 -0.06 0.04 -0.15 -0.04 3.22 3.01 1sbqA1 LEU 116 H 0.12 0.81 0.32 -0.55 8.37 9.07 1sbqA1 LEU 116 HA -0.05 0.07 0.79 -0.75 4.35 4.42 1sbqA1 LEU 116 HB2 -0.49 0.04 -0.15 -0.04 1.64 1.00 1sbqA1 LEU 116 HB3 -0.15 -0.16 0.29 -0.04 1.64 1.58 1sbqA1 LEU 116 HG -0.24 0.06 -0.05 -0.04 1.64 1.37 1sbqA1 LEU 116 HD13 -0.48 -0.02 -0.01 -0.04 0.93 0.38 1sbqA1 LEU 116 HD23 -0.50 0.01 -0.09 -0.04 0.89 0.26 1sbqA1 GLY 117 H 0.08 0.15 0.03 -0.55 8.43 8.15 1sbqA1 GLY 117 HA2 0.11 0.16 0.59 -0.51 4.01 4.36 1sbqA1 GLY 117 HA3 0.19 -0.06 0.41 -0.51 4.01 4.03 1sbqA1 PHE 118 H 0.52 0.11 0.15 -0.55 8.34 8.56 1sbqA1 PHE 118 HA 0.02 0.27 0.69 -0.75 4.62 4.86 1sbqA1 PHE 118 HB2 0.08 -0.09 0.13 -0.04 3.15 3.22 1sbqA1 PHE 118 HB3 0.04 0.09 0.20 -0.04 3.06 3.35 1sbqA1 PHE 118 HD2 0.04 -0.07 0.02 -0.04 7.28 7.23 1sbqA1 PHE 118 HE2 -0.03 0.04 -0.21 -0.04 7.38 7.14 1sbqA1 PHE 118 HZ -0.06 0.07 -0.16 -0.04 7.32 7.13 1sbqA1 GLY 119 H 0.12 -0.00 -0.48 -0.55 8.43 7.52 1sbqA1 GLY 119 HA2 0.07 0.03 0.23 -0.51 4.01 3.83 1sbqA1 GLY 119 HA3 0.04 0.18 0.34 -0.51 4.01 4.05 1sbqA1 LYS 120 H 0.05 -0.07 -0.36 -0.55 8.42 7.49 1sbqA1 LYS 120 HA -0.19 0.27 0.66 -0.75 4.32 4.30 1sbqA1 LYS 120 HB2 -0.30 -0.21 0.08 -0.04 1.87 1.39 1sbqA1 LYS 120 HB3 -1.15 0.11 0.02 -0.04 1.79 0.72 1sbqA1 LYS 120 HG2 0.04 0.08 -0.05 -0.04 1.46 1.48 1sbqA1 LYS 120 HG3 0.11 -0.01 0.00 -0.04 1.46 1.53 1sbqA1 LYS 120 HD2 0.04 0.01 0.00 -0.04 1.69 1.70 1sbqA1 LYS 120 HD3 -0.14 0.06 0.04 -0.04 1.68 1.60 1sbqA1 LYS 120 HE2 -0.11 0.07 -0.07 -0.04 2.99 2.83 1sbqA1 LYS 120 HE3 -0.01 0.04 -0.12 -0.04 2.99 2.87 1sbqA1 GLY 121 H 0.01 -0.09 -0.01 -0.55 8.43 7.79 1sbqA1 GLY 121 HA2 0.09 -0.00 0.30 -0.51 4.01 3.89 1sbqA1 GLY 121 HA3 -0.05 0.32 0.63 -0.51 4.01 4.40 1sbqA1 TYR 122 H -0.23 0.02 -0.24 -0.55 8.29 7.29 1sbqA1 TYR 122 HA 0.02 0.32 0.31 -0.75 4.56 4.45 1sbqA1 TYR 122 HB2 -0.10 -0.14 0.07 -0.04 3.06 2.85 1sbqA1 TYR 122 HB3 -0.18 0.04 -0.12 -0.04 2.98 2.68 1sbqA1 TYR 122 HD2 -0.02 0.04 -0.34 -0.04 7.15 6.79 1sbqA1 TYR 122 HE2 -0.02 -0.01 -0.28 -0.04 6.85 6.50 1sbqA1 TYR 123 H 0.32 0.03 -0.08 -0.55 8.29 8.01 1sbqA1 TYR 123 HA 0.20 0.10 0.36 -0.75 4.56 4.47 1sbqA1 TYR 123 HB2 0.15 -0.11 0.08 -0.04 3.06 3.13 1sbqA1 TYR 123 HB3 0.12 0.08 -0.07 -0.04 2.98 3.07 1sbqA1 TYR 123 HD2 0.14 -0.07 0.01 -0.04 7.15 7.19 1sbqA1 TYR 123 HE2 0.17 0.04 -0.03 -0.04 6.85 6.99 1sbqA1 ASP 124 H 0.25 -0.02 -0.28 -0.55 8.40 7.80 1sbqA1 ASP 124 HA 0.17 0.02 0.27 -0.75 4.63 4.34 1sbqA1 ASP 124 HB2 0.22 -0.06 0.09 -0.04 2.71 2.91 1sbqA1 ASP 124 HB3 0.18 0.08 0.10 -0.04 2.70 3.01 1sbqA1 ARG 125 H 0.15 0.47 -0.14 -0.55 8.46 8.38 1sbqA1 ARG 125 HA 0.08 0.05 0.46 -0.75 4.34 4.18 1sbqA1 ARG 125 HB2 0.13 0.14 0.22 -0.04 1.90 2.34 1sbqA1 ARG 125 HB3 0.09 -0.05 0.01 -0.04 1.80 1.81 1sbqA1 ARG 125 HG2 0.06 -0.03 0.04 -0.04 1.67 1.69 1sbqA1 ARG 125 HG3 0.07 -0.00 0.06 -0.04 1.67 1.75 1sbqA1 ARG 125 HD2 0.05 -0.05 -0.02 -0.04 3.22 3.16 1sbqA1 ARG 125 HD3 0.02 -0.06 0.00 -0.04 3.22 3.15 1sbqA1 TYR 126 H 0.24 0.68 0.07 -0.55 8.29 8.72 1sbqA1 TYR 126 HA 0.06 0.02 0.44 -0.75 4.56 4.32 1sbqA1 TYR 126 HB2 0.03 -0.00 0.11 -0.04 3.06 3.16 1sbqA1 TYR 126 HB3 0.07 -0.02 0.14 -0.04 2.98 3.12 1sbqA1 TYR 126 HD2 0.02 0.06 -0.10 -0.04 7.15 7.09 1sbqA1 TYR 126 HE2 0.24 0.02 0.01 -0.04 6.85 7.08 1sbqA1 LEU 127 H 0.21 0.69 -0.02 -0.55 8.37 8.71 1sbqA1 LEU 127 HA -0.06 -0.02 0.33 -0.75 4.35 3.85 1sbqA1 LEU 127 HB2 0.08 0.12 0.04 -0.04 1.64 1.84 1sbqA1 LEU 127 HB3 -0.03 -0.05 0.09 -0.04 1.64 1.62 1sbqA1 LEU 127 HG 0.22 0.04 0.09 -0.04 1.64 1.96 1sbqA1 LEU 127 HD13 0.11 -0.04 -0.10 -0.04 0.93 0.86 1sbqA1 LEU 127 HD23 -0.33 -0.00 -0.04 -0.04 0.89 0.47 1sbqA1 MET 128 H 0.01 0.39 -0.80 -0.55 8.47 7.52 1sbqA1 MET 128 HA -0.00 0.05 0.51 -0.75 4.52 4.32 1sbqA1 MET 128 HB2 -0.00 0.17 0.12 -0.04 2.15 2.40 1sbqA1 MET 128 HB3 0.01 -0.08 0.11 -0.04 2.03 2.02 1sbqA1 MET 128 HG2 0.04 -0.06 0.03 -0.04 2.63 2.60 1sbqA1 MET 128 HG3 0.06 0.26 0.18 -0.04 2.56 3.01 1sbqA1 MET 128 HE3 0.05 0.00 0.03 -0.04 2.10 2.14 1sbqA1 GLN 129 H -0.13 0.56 -0.07 -0.55 8.47 8.28 1sbqA1 GLN 129 HA -0.06 0.11 0.56 -0.75 4.36 4.22 1sbqA1 GLN 129 HB2 -0.29 0.02 0.08 -0.04 2.15 1.93 1sbqA1 GLN 129 HB3 -0.12 -0.11 0.14 -0.04 2.02 1.89 1sbqA1 GLN 129 HG2 -0.10 -0.05 0.04 -0.04 2.40 2.26 1sbqA1 GLN 129 HG3 -0.17 0.14 0.15 -0.04 2.39 2.47 1sbqA1 GLN 129 HE21 -0.09 -0.04 0.06 -0.04 6.97 6.86 1sbqA1 GLN 129 HE22 -0.08 -0.01 0.04 -0.04 7.69 7.61 1sbqA1 LEU 130 H -0.07 0.28 -0.34 -0.55 8.37 7.69 1sbqA1 LEU 130 HA 0.01 -0.02 0.40 -0.75 4.35 3.99 1sbqA1 LEU 130 HB2 -0.02 0.08 0.06 -0.04 1.64 1.72 1sbqA1 LEU 130 HB3 0.04 -0.17 0.04 -0.04 1.64 1.50 1sbqA1 LEU 130 HG -0.14 0.15 0.07 -0.04 1.64 1.69 1sbqA1 LEU 130 HD13 -0.22 -0.01 -0.05 -0.04 0.93 0.61 1sbqA1 LEU 130 HD23 -0.05 -0.01 -0.14 -0.04 0.89 0.65 1sbqA1 THR 131 H 0.03 0.08 0.19 -0.55 8.28 8.04 1sbqA1 THR 131 HA 0.01 0.23 0.86 -0.75 4.39 4.74 1sbqA1 THR 131 HB 0.01 -0.01 0.19 -0.04 4.32 4.46 1sbqA1 THR 131 HG23 0.00 0.06 -0.19 -0.04 1.22 1.06 1sbqA1 ARG 132 H 0.04 -0.01 0.09 -0.55 8.46 8.04 1sbqA1 ARG 132 HA 0.03 0.26 0.88 -0.75 4.34 4.75 1sbqA1 ARG 132 HB2 0.06 -0.01 0.05 -0.04 1.90 1.96 1sbqA1 ARG 132 HB3 0.04 0.08 0.14 -0.04 1.80 2.02 1sbqA1 ARG 132 HG2 0.03 0.05 -0.01 -0.04 1.67 1.70 1sbqA1 ARG 132 HG3 0.04 -0.14 -0.20 -0.04 1.67 1.32 1sbqA1 ARG 132 HD2 0.03 0.01 0.03 -0.04 3.22 3.25 1sbqA1 ARG 132 HD3 0.05 0.03 0.02 -0.04 3.22 3.28 1sbqA1 GLN 133 H 0.03 0.04 -0.16 -0.55 8.47 7.84 1sbqA1 GLN 133 HA 0.03 0.02 0.23 -0.75 4.36 3.89 1sbqA1 GLN 133 HB2 0.03 0.21 0.01 -0.04 2.15 2.36 1sbqA1 GLN 133 HB3 0.03 -0.02 0.11 -0.04 2.02 2.10 1sbqA1 GLN 133 HG2 0.02 -0.00 -0.08 -0.04 2.40 2.29 1sbqA1 GLN 133 HG3 0.02 -0.08 -0.38 -0.04 2.39 1.91 1sbqA1 GLN 133 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.85 1sbqA1 GLN 133 HE22 0.02 0.01 -0.17 -0.04 7.69 7.51 1sbqA1 GLN 134 H 0.09 -0.15 -0.24 -0.55 8.47 7.62 1sbqA1 GLN 134 HA 0.09 0.25 0.42 -0.75 4.36 4.37 1sbqA1 GLN 134 HB2 0.28 -0.15 -0.08 -0.04 2.15 2.16 1sbqA1 GLN 134 HB3 0.27 0.08 -0.29 -0.04 2.02 2.04 1sbqA1 GLN 134 HG2 0.17 0.24 -0.05 -0.04 2.40 2.72 1sbqA1 GLN 134 HG3 0.10 0.08 -0.04 -0.04 2.39 2.49 1sbqA1 GLN 134 HE21 0.15 -0.25 -0.04 -0.04 6.97 6.78 1sbqA1 GLN 134 HE22 0.21 0.56 0.12 -0.04 7.69 8.53 1sbqA1 PRO 135 HA 0.09 0.02 0.45 -0.51 4.44 4.50 1sbqA1 PRO 135 HB2 0.20 -0.07 0.06 -0.04 2.28 2.42 1sbqA1 PRO 135 HB3 0.22 0.02 0.04 -0.04 2.02 2.26 1sbqA1 PRO 135 HG2 0.11 0.05 0.10 -0.04 2.03 2.25 1sbqA1 PRO 135 HG3 0.10 0.07 0.11 -0.04 2.03 2.27 1sbqA1 PRO 135 HD2 0.10 0.26 0.43 -0.04 3.68 4.43 1sbqA1 PRO 135 HD3 0.08 0.20 0.32 -0.04 3.65 4.20 1sbqA1 LYS 136 H 0.04 0.13 0.17 -0.55 8.42 8.21 1sbqA1 LYS 136 HA 0.10 0.18 0.87 -0.75 4.32 4.73 1sbqA1 LYS 136 HB2 -0.02 -0.21 0.29 -0.04 1.87 1.89 1sbqA1 LYS 136 HB3 -0.01 -0.02 0.08 -0.04 1.79 1.80 1sbqA1 LYS 136 HG2 -0.01 0.10 -0.17 -0.04 1.46 1.34 1sbqA1 LYS 136 HG3 0.01 0.14 -0.03 -0.04 1.46 1.54 1sbqA1 LYS 136 HD2 -0.04 -0.07 0.00 -0.04 1.69 1.54 1sbqA1 LYS 136 HD3 -0.06 0.09 -0.01 -0.04 1.68 1.67 1sbqA1 LYS 136 HE2 -0.04 -0.19 0.04 -0.04 2.99 2.76 1sbqA1 LYS 136 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 1sbqA1 ILE 137 H 0.05 0.82 0.22 -0.55 8.25 8.79 1sbqA1 ILE 137 HA -0.13 0.21 1.11 -0.75 4.18 4.62 1sbqA1 ILE 137 HB -0.06 -0.03 0.07 -0.04 1.89 1.82 1sbqA1 ILE 137 HG12 0.06 0.00 -0.26 -0.04 1.49 1.25 1sbqA1 ILE 137 HG13 0.01 0.04 -0.14 -0.04 1.21 1.07 1sbqA1 ILE 137 HG23 -0.36 0.03 -0.13 -0.04 0.93 0.43 1sbqA1 ILE 137 HD13 -0.15 0.01 -0.27 -0.04 0.88 0.42 1sbqA1 GLY 138 H -0.18 0.75 0.44 -0.55 8.43 8.89 1sbqA1 GLY 138 HA2 -0.13 0.22 0.72 -0.51 4.01 4.31 1sbqA1 GLY 138 HA3 -0.22 0.00 0.31 -0.51 4.01 3.58 1sbqA1 ILE 139 H -0.13 0.49 0.22 -0.55 8.25 8.28 1sbqA1 ILE 139 HA -0.22 0.25 0.86 -0.75 4.18 4.32 1sbqA1 ILE 139 HB 0.01 -0.05 0.00 -0.04 1.89 1.82 1sbqA1 ILE 139 HG12 0.03 0.03 -0.29 -0.04 1.49 1.21 1sbqA1 ILE 139 HG13 0.08 -0.03 -0.19 -0.04 1.21 1.02 1sbqA1 ILE 139 HG23 -0.33 -0.02 -0.17 -0.04 0.93 0.37 1sbqA1 ILE 139 HD13 -0.12 0.05 -0.21 -0.04 0.88 0.55 1sbqA1 ALA 140 H -0.29 0.62 0.23 -0.55 8.40 8.41 1sbqA1 ALA 140 HA -0.41 0.02 0.50 -0.75 4.34 3.70 1sbqA1 ALA 140 HB3 -0.21 0.05 -0.20 -0.04 1.41 1.00 1sbqA1 TYR 141 H -0.36 0.21 0.14 -0.55 8.29 7.73 1sbqA1 TYR 141 HA -0.19 0.04 0.71 -0.75 4.56 4.36 1sbqA1 TYR 141 HB2 -1.41 0.06 0.04 -0.04 3.06 1.71 1sbqA1 TYR 141 HB3 -0.70 -0.05 0.09 -0.04 2.98 2.28 1sbqA1 TYR 141 HD2 -0.17 -0.01 0.02 -0.04 7.15 6.95 1sbqA1 TYR 141 HE2 0.02 0.23 -0.00 -0.04 6.85 7.06 1sbqA1 SER 142 H 0.05 0.10 0.18 -0.55 8.46 8.25 1sbqA1 SER 142 HA 0.13 0.15 0.36 -0.75 4.49 4.36 1sbqA1 SER 142 HB2 0.09 0.13 0.05 -0.04 3.95 4.17 1sbqA1 SER 142 HB3 0.08 -0.20 0.13 -0.04 3.93 3.90 1sbqA1 PHE 143 H -0.05 0.03 -0.27 -0.55 8.34 7.50 1sbqA1 PHE 143 HA 0.02 0.17 0.45 -0.75 4.62 4.51 1sbqA1 PHE 143 HB2 0.01 0.07 0.13 -0.04 3.15 3.32 1sbqA1 PHE 143 HB3 0.02 -0.03 0.06 -0.04 3.06 3.07 1sbqA1 PHE 143 HD2 0.03 0.00 -0.14 -0.04 7.28 7.13 1sbqA1 PHE 143 HE2 -0.13 0.04 -0.06 -0.04 7.38 7.18 1sbqA1 PHE 143 HZ -0.27 0.08 -0.09 -0.04 7.32 6.99 1sbqA1 GLN 144 H -0.05 0.39 -0.70 -0.55 8.47 7.56 1sbqA1 GLN 144 HA 0.09 0.17 0.76 -0.75 4.36 4.64 1sbqA1 GLN 144 HB2 0.17 0.15 0.01 -0.04 2.15 2.45 1sbqA1 GLN 144 HB3 0.17 -0.00 -0.02 -0.04 2.02 2.13 1sbqA1 GLN 144 HG2 0.07 0.09 -0.01 -0.04 2.40 2.51 1sbqA1 GLN 144 HG3 -0.42 -0.18 -0.08 -0.04 2.39 1.67 1sbqA1 GLN 144 HE21 0.00 0.28 0.17 -0.04 6.97 7.38 1sbqA1 GLN 144 HE22 0.04 0.43 0.04 -0.04 7.69 8.16 1sbqA1 LYS 145 H -0.17 0.30 -0.14 -0.55 8.42 7.86 1sbqA1 LYS 145 HA -1.34 0.19 0.68 -0.75 4.32 3.10 1sbqA1 LYS 145 HB2 -0.86 -0.06 0.05 -0.04 1.87 0.96 1sbqA1 LYS 145 HB3 -0.27 0.02 0.13 -0.04 1.79 1.62 1sbqA1 LYS 145 HG2 -0.28 -0.04 -0.25 -0.04 1.46 0.85 1sbqA1 LYS 145 HG3 -0.71 0.12 -0.08 -0.04 1.46 0.75 1sbqA1 LYS 145 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.54 1sbqA1 LYS 145 HD3 -0.09 -0.04 -0.07 -0.04 1.68 1.44 1sbqA1 LYS 145 HE2 -0.08 -0.07 -0.15 -0.04 2.99 2.65 1sbqA1 LYS 145 HE3 -0.04 0.10 -0.31 -0.04 2.99 2.70 1sbqA1 GLY 146 H -0.21 0.69 0.35 -0.55 8.43 8.72 1sbqA1 GLY 146 HA2 -0.04 0.17 0.73 -0.51 4.01 4.36 1sbqA1 GLY 146 HA3 0.03 -0.02 0.18 -0.51 4.01 3.68 1sbqA1 ASP 147 H 0.04 0.20 0.05 -0.55 8.40 8.15 1sbqA1 ASP 147 HA -0.07 0.11 1.02 -0.75 4.63 4.94 1sbqA1 ASP 147 HB2 -0.03 0.01 -0.01 -0.04 2.71 2.65 1sbqA1 ASP 147 HB3 -0.00 0.02 0.18 -0.04 2.70 2.86 1sbqA1 PHE 148 H -0.32 0.24 0.07 -0.55 8.34 7.78 1sbqA1 PHE 148 HA -0.05 0.25 0.63 -0.75 4.62 4.70 1sbqA1 PHE 148 HB2 -0.05 0.03 -0.11 -0.04 3.15 2.97 1sbqA1 PHE 148 HB3 -0.04 -0.00 -0.48 -0.04 3.06 2.49 1sbqA1 PHE 148 HD2 -0.07 0.11 -0.51 -0.04 7.28 6.77 1sbqA1 PHE 148 HE2 -0.03 -0.01 -0.44 -0.04 7.38 6.85 1sbqA1 PHE 148 HZ 0.06 0.11 -0.60 -0.04 7.32 6.85 1sbqA1 LEU 149 H 0.09 0.29 0.14 -0.55 8.37 8.34 1sbqA1 LEU 149 HA -0.22 0.09 0.74 -0.75 4.35 4.20 1sbqA1 LEU 149 HB2 -0.04 -0.02 0.14 -0.04 1.64 1.67 1sbqA1 LEU 149 HB3 -0.12 0.07 0.01 -0.04 1.64 1.56 1sbqA1 LEU 149 HG -0.04 0.01 0.00 -0.04 1.64 1.57 1sbqA1 LEU 149 HD13 -0.04 0.00 0.01 -0.04 0.93 0.85 1sbqA1 LEU 149 HD23 -0.11 0.01 -0.04 -0.04 0.89 0.72 1sbqA1 ALA 150 H -0.41 0.14 0.13 -0.55 8.40 7.72 1sbqA1 ALA 150 HA -0.04 0.05 0.60 -0.75 4.34 4.19 1sbqA1 ALA 150 HB3 -0.71 0.03 0.01 -0.04 1.41 0.70 1sbqA1 ASP 151 H -0.38 0.08 0.17 -0.55 8.40 7.74 1sbqA1 ASP 151 HA -0.58 0.20 0.65 -0.75 4.63 4.15 1sbqA1 ASP 151 HB2 -1.85 -0.06 0.07 -0.04 2.71 0.83 1sbqA1 ASP 151 HB3 -3.02 0.00 0.09 -0.04 2.70 -0.27 1sbqA1 PRO 152 HA -0.04 0.15 0.41 -0.51 4.44 4.46 1sbqA1 PRO 152 HB2 0.13 -0.00 0.03 -0.04 2.28 2.40 1sbqA1 PRO 152 HB3 0.05 0.07 0.11 -0.04 2.02 2.20 1sbqA1 PRO 152 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 1sbqA1 PRO 152 HG3 -0.07 0.08 0.07 -0.04 2.03 2.07 1sbqA1 PRO 152 HD2 -0.28 0.07 0.20 -0.04 3.68 3.63 1sbqA1 PRO 152 HD3 -0.29 0.18 0.23 -0.04 3.65 3.73 1sbqA1 TRP 153 H -0.38 -0.01 -0.53 -0.55 7.97 6.51 1sbqA1 TRP 153 HA 0.07 0.22 0.61 -0.75 4.62 4.77 1sbqA1 TRP 153 HB2 0.05 -0.02 0.12 -0.04 3.23 3.33 1sbqA1 TRP 153 HB3 0.04 0.03 -0.00 -0.04 3.23 3.26 1sbqA1 TRP 153 HD1 0.05 -0.07 -0.18 -0.04 7.22 6.97 1sbqA1 TRP 153 HE1 0.02 -0.03 -0.04 -0.04 10.20 10.11 1sbqA1 TRP 153 HE3 0.02 0.02 -0.02 -0.04 7.59 7.58 1sbqA1 TRP 153 HZ2 0.01 -0.01 0.00 -0.04 7.44 7.40 1sbqA1 TRP 153 HZ3 0.01 0.03 0.02 -0.04 7.13 7.15 1sbqA1 TRP 153 HH2 0.01 0.02 0.01 -0.04 7.19 7.18 1sbqA1 ASP 154 H -0.07 0.58 -0.36 -0.55 8.40 8.00 1sbqA1 ASP 154 HA 0.17 -0.03 0.79 -0.75 4.63 4.82 1sbqA1 ASP 154 HB2 0.08 0.13 0.13 -0.04 2.71 3.02 1sbqA1 ASP 154 HB3 0.24 0.17 0.10 -0.04 2.70 3.17 1sbqA1 VAL 155 H 0.14 0.00 0.12 -0.55 8.24 7.96 1sbqA1 VAL 155 HA 0.07 0.14 0.42 -0.75 4.13 4.00 1sbqA1 VAL 155 HB 0.05 -0.04 0.03 -0.04 2.12 2.11 1sbqA1 VAL 155 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 1sbqA1 VAL 155 HG23 0.14 0.01 -0.09 -0.04 0.95 0.96 1sbqA1 GLN 156 H -0.10 0.11 0.14 -0.55 8.47 8.08 1sbqA1 GLN 156 HA -0.83 0.09 0.60 -0.75 4.36 3.47 1sbqA1 GLN 156 HB2 -0.46 -0.01 0.05 -0.04 2.15 1.69 1sbqA1 GLN 156 HB3 -0.21 -0.06 0.05 -0.04 2.02 1.76 1sbqA1 GLN 156 HG2 -0.23 0.05 -0.26 -0.04 2.40 1.92 1sbqA1 GLN 156 HG3 -0.60 0.14 0.04 -0.04 2.39 1.93 1sbqA1 GLN 156 HE21 -0.03 -0.05 -0.02 -0.04 6.97 6.82 1sbqA1 GLN 156 HE22 -0.09 0.02 -0.07 -0.04 7.69 7.51 1sbqA1 LEU 157 H -0.10 -0.11 -0.08 -0.55 8.37 7.53 1sbqA1 LEU 157 HA -0.07 -0.07 0.40 -0.75 4.35 3.85 1sbqA1 LEU 157 HB2 -0.10 0.59 -0.07 -0.04 1.64 2.01 1sbqA1 LEU 157 HB3 -0.11 -0.05 -0.04 -0.04 1.64 1.39 1sbqA1 LEU 157 HG -0.06 -0.13 -0.34 -0.04 1.64 1.07 1sbqA1 LEU 157 HD13 -0.08 0.01 -0.24 -0.04 0.93 0.58 1sbqA1 LEU 157 HD23 -0.08 -0.03 -0.25 -0.04 0.89 0.49 1sbqA1 ASP 158 H -0.06 0.34 0.32 -0.55 8.40 8.46 1sbqA1 ASP 158 HA -0.05 0.10 0.51 -0.75 4.63 4.43 1sbqA1 ASP 158 HB2 -0.02 -0.00 0.10 -0.04 2.71 2.75 1sbqA1 ASP 158 HB3 -0.00 0.03 0.06 -0.04 2.70 2.75 1sbqA1 LEU 159 H -0.12 0.27 0.07 -0.55 8.37 8.04 1sbqA1 LEU 159 HA -0.11 0.12 0.47 -0.75 4.35 4.07 1sbqA1 LEU 159 HB2 -0.12 0.20 -0.13 -0.04 1.64 1.55 1sbqA1 LEU 159 HB3 -0.24 -0.07 -0.16 -0.04 1.64 1.13 1sbqA1 LEU 159 HG -0.28 -0.08 -0.43 -0.04 1.64 0.82 1sbqA1 LEU 159 HD13 -0.11 -0.02 -0.03 -0.04 0.93 0.72 1sbqA1 LEU 159 HD23 -0.45 0.00 -0.12 -0.04 0.89 0.29 1sbqA1 ILE 160 H -0.18 0.25 0.02 -0.55 8.25 7.79 1sbqA1 ILE 160 HA -0.33 0.14 0.95 -0.75 4.18 4.19 1sbqA1 ILE 160 HB -0.52 -0.01 0.01 -0.04 1.89 1.34 1sbqA1 ILE 160 HG12 -0.79 -0.02 -0.22 -0.04 1.49 0.42 1sbqA1 ILE 160 HG13 -0.36 -0.01 -0.18 -0.04 1.21 0.62 1sbqA1 ILE 160 HG23 -1.27 -0.02 -0.45 -0.04 0.93 -0.85 1sbqA1 ILE 160 HD13 -0.09 0.02 -0.29 -0.04 0.88 0.48 1sbqA1 ILE 161 H -0.28 0.61 0.10 -0.55 8.25 8.14 1sbqA1 ILE 161 HA -0.18 0.06 0.55 -0.75 4.18 3.86 1sbqA1 ILE 161 HB -0.23 0.04 0.14 -0.04 1.89 1.80 1sbqA1 ILE 161 HG12 -0.28 0.03 -0.09 -0.04 1.49 1.10 1sbqA1 ILE 161 HG13 -0.38 -0.03 -0.11 -0.04 1.21 0.65 1sbqA1 ILE 161 HG23 -0.15 -0.02 -0.15 -0.04 0.93 0.57 1sbqA1 ILE 161 HD13 -0.42 0.01 -0.11 -0.04 0.88 0.31 1sbqA1 ASN 162 H -0.11 0.29 0.22 -0.55 8.53 8.38 1sbqA1 ASN 162 HA -0.15 0.25 0.68 -0.75 4.76 4.79 1sbqA1 ASN 162 HB2 -0.04 -0.23 -0.11 -0.04 2.88 2.46 1sbqA1 ASN 162 HB3 -0.16 0.08 -0.45 -0.04 2.79 2.23 1sbqA1 ASN 162 HD21 0.04 -0.00 -0.06 -0.04 7.03 6.97 1sbqA1 ASN 162 HD22 -0.10 0.31 -0.14 -0.04 7.74 7.77 1sbqA1 ASP 163 H -0.02 0.10 0.22 -0.55 8.40 8.16 1sbqA1 ASP 163 HA -0.01 0.16 0.39 -0.75 4.63 4.42 1sbqA1 ASP 163 HB2 0.06 0.07 0.10 -0.04 2.71 2.90 1sbqA1 ASP 163 HB3 0.05 0.07 0.20 -0.04 2.70 2.97 1sbqA1 GLU 164 H 0.04 -0.02 -0.23 -0.55 8.60 7.84 1sbqA1 GLU 164 HA 0.05 0.03 0.15 -0.75 4.29 3.76 1sbqA1 GLU 164 HB2 0.02 0.18 -0.04 -0.04 2.09 2.22 1sbqA1 GLU 164 HB3 0.03 0.00 0.04 -0.04 1.99 2.02 1sbqA1 GLU 164 HG2 0.03 -0.02 -0.09 -0.04 2.34 2.21 1sbqA1 GLU 164 HG3 0.00 0.13 -0.44 -0.04 2.34 1.99