============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 2 0.900 23.602 13.369 36.615 -99.200 -91.000 TRP 3 1.040 22.867 17.534 30.246 -99.200 -91.000 TRP6 3 1.020 23.934 16.586 28.382 -99.200 -91.000 TRP 15 1.040 26.705 27.098 20.904 -99.200 -91.000 TRP6 15 1.020 25.619 26.194 19.014 -99.200 -91.000 TYR 35 0.840 20.926 9.275 5.883 -99.200 -91.000 TRP 37 1.040 14.169 8.965 4.150 -99.200 -91.000 TRP6 37 1.020 16.083 7.679 4.002 -99.200 -91.000 PHE 41 1.000 9.478 14.217 5.869 -99.200 -91.000 PHE 42 1.000 13.724 19.671 5.134 -99.200 -91.000 PHE 45 1.000 13.187 24.542 2.648 -99.200 -91.000 HIS 63 0.900 14.783 24.613 7.869 -99.200 -91.000 PHE 71 1.000 20.743 20.323 17.172 -99.200 -91.000 PHE 85 1.000 15.330 21.700 21.099 -99.200 -91.000 HIS 92 0.900 10.440 19.698 13.526 -99.200 -91.000 HIS 97 0.900 1.250 14.279 9.643 -99.200 -91.000 PHE 103 1.000 12.637 14.375 14.720 -99.200 -91.000 HIS 117 0.900 32.492 23.089 9.393 -99.200 -91.000 PHE 118 1.000 34.153 23.282 15.649 -99.200 -91.000 PHE 122 1.000 33.089 15.922 17.532 -99.200 -91.000 TRP 130 1.040 29.140 18.349 21.086 -99.200 -91.000 TRP6 130 1.020 27.553 19.904 20.302 -99.200 -91.000 HIS 139 0.900 15.747 9.543 22.448 -99.200 -91.000 TYR 145 0.840 6.041 11.031 17.151 -99.200 -91.000 HIS 146 0.900 4.056 5.766 20.669 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qmbB1 VAL 1 HA -0.15 -0.07 0.21 -0.75 4.13 3.36 2qmbB1 VAL 1 HB -0.15 -0.02 0.03 -0.04 2.12 1.93 2qmbB1 VAL 1 HG13 -0.54 -0.01 -0.23 -0.04 0.97 0.15 2qmbB1 VAL 1 HG23 -0.31 -0.01 0.01 -0.04 0.95 0.59 2qmbB1 HIS 2 H -0.19 0.12 0.08 -0.55 8.41 7.87 2qmbB1 HIS 2 HA -0.14 0.22 0.88 -0.75 4.63 4.83 2qmbB1 HIS 2 HB2 -0.10 0.05 -0.06 -0.04 3.26 3.11 2qmbB1 HIS 2 HB3 -0.15 -0.04 0.17 -0.04 3.20 3.13 2qmbB1 HIS 2 HD2 -0.04 0.02 -0.04 -0.04 6.97 6.87 2qmbB1 HIS 2 HE1 0.01 -0.05 -0.18 -0.04 7.75 7.49 2qmbB1 TRP 3 H 0.03 0.22 0.13 -0.55 7.97 7.80 2qmbB1 TRP 3 HA 0.07 0.18 1.04 -0.75 4.62 5.15 2qmbB1 TRP 3 HB2 -0.04 -0.00 0.15 -0.04 3.23 3.29 2qmbB1 TRP 3 HB3 -0.02 0.02 -0.02 -0.04 3.23 3.17 2qmbB1 TRP 3 HD1 -0.06 0.04 0.00 -0.04 7.22 7.17 2qmbB1 TRP 3 HE1 -0.06 0.12 0.10 -0.04 10.20 10.32 2qmbB1 TRP 3 HE3 -0.05 -0.10 -0.05 -0.04 7.59 7.35 2qmbB1 TRP 3 HZ2 -0.11 0.00 -0.04 -0.04 7.44 7.25 2qmbB1 TRP 3 HZ3 -0.12 -0.00 -0.03 -0.04 7.13 6.94 2qmbB1 TRP 3 HH2 -0.16 -0.02 -0.26 -0.04 7.19 6.71 2qmbB1 SER 4 H 0.23 0.19 0.17 -0.55 8.46 8.51 2qmbB1 SER 4 HA 0.18 0.09 0.37 -0.75 4.49 4.36 2qmbB1 SER 4 HB2 0.07 0.15 0.17 -0.04 3.95 4.30 2qmbB1 SER 4 HB3 0.14 -0.10 0.12 -0.04 3.93 4.04 2qmbB1 ALA 5 H 0.09 0.12 0.20 -0.55 8.40 8.26 2qmbB1 ALA 5 HA 0.06 0.24 0.82 -0.75 4.34 4.70 2qmbB1 ALA 5 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 2qmbB1 GLU 6 H 0.05 0.07 0.04 -0.55 8.60 8.21 2qmbB1 GLU 6 HA 0.03 0.11 0.37 -0.75 4.29 4.05 2qmbB1 GLU 6 HB2 0.04 -0.06 0.12 -0.04 2.09 2.15 2qmbB1 GLU 6 HB3 0.03 0.05 0.00 -0.04 1.99 2.03 2qmbB1 GLU 6 HG2 0.02 0.05 0.04 -0.04 2.34 2.41 2qmbB1 GLU 6 HG3 0.02 0.05 0.05 -0.04 2.34 2.42 2qmbB1 GLU 7 H 0.09 0.01 -0.26 -0.55 8.60 7.90 2qmbB1 GLU 7 HA 0.06 0.04 0.37 -0.75 4.29 4.00 2qmbB1 GLU 7 HB2 0.35 0.13 -0.14 -0.04 2.09 2.39 2qmbB1 GLU 7 HB3 0.21 0.04 0.03 -0.04 1.99 2.23 2qmbB1 GLU 7 HG2 0.12 -0.07 0.04 -0.04 2.34 2.39 2qmbB1 GLU 7 HG3 0.21 -0.08 0.03 -0.04 2.34 2.46 2qmbB1 LYS 8 H 0.05 0.49 -0.23 -0.55 8.42 8.17 2qmbB1 LYS 8 HA -0.30 0.01 0.45 -0.75 4.32 3.72 2qmbB1 LYS 8 HB2 -0.05 0.06 -0.00 -0.04 1.87 1.84 2qmbB1 LYS 8 HB3 -0.15 -0.02 0.08 -0.04 1.79 1.66 2qmbB1 LYS 8 HG2 -0.01 -0.01 0.08 -0.04 1.46 1.48 2qmbB1 LYS 8 HG3 0.02 -0.01 0.18 -0.04 1.46 1.61 2qmbB1 LYS 8 HD2 -0.05 -0.03 0.02 -0.04 1.69 1.59 2qmbB1 LYS 8 HD3 -0.17 -0.04 0.03 -0.04 1.68 1.46 2qmbB1 LYS 8 HE2 0.04 -0.05 -0.00 -0.04 2.99 2.93 2qmbB1 LYS 8 HE3 0.12 0.24 0.02 -0.04 2.99 3.33 2qmbB1 GLN 9 H -0.01 0.48 -0.45 -0.55 8.47 7.95 2qmbB1 GLN 9 HA -0.01 0.14 0.61 -0.75 4.36 4.34 2qmbB1 GLN 9 HB2 0.00 0.08 0.08 -0.04 2.15 2.27 2qmbB1 GLN 9 HB3 0.01 -0.00 0.09 -0.04 2.02 2.08 2qmbB1 GLN 9 HG2 0.01 -0.01 0.08 -0.04 2.40 2.45 2qmbB1 GLN 9 HG3 0.01 0.00 0.00 -0.04 2.39 2.36 2qmbB1 GLN 9 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.93 2qmbB1 GLN 9 HE22 0.01 0.02 -0.00 -0.04 7.69 7.68 2qmbB1 LEU 10 H 0.02 0.44 0.02 -0.55 8.37 8.30 2qmbB1 LEU 10 HA 0.08 0.02 0.46 -0.75 4.35 4.15 2qmbB1 LEU 10 HB2 0.05 0.11 0.12 -0.04 1.64 1.88 2qmbB1 LEU 10 HB3 0.14 -0.03 -0.01 -0.04 1.64 1.70 2qmbB1 LEU 10 HG 0.04 0.06 -0.01 -0.04 1.64 1.69 2qmbB1 LEU 10 HD13 0.05 -0.03 -0.26 -0.04 0.93 0.65 2qmbB1 LEU 10 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.87 2qmbB1 ILE 11 H -0.08 0.43 -0.18 -0.55 8.25 7.87 2qmbB1 ILE 11 HA 0.16 0.06 0.57 -0.75 4.18 4.21 2qmbB1 ILE 11 HB -0.39 0.08 0.14 -0.04 1.89 1.68 2qmbB1 ILE 11 HG12 -1.39 -0.02 -0.09 -0.04 1.49 -0.05 2qmbB1 ILE 11 HG13 -0.52 -0.10 -0.15 -0.04 1.21 0.40 2qmbB1 ILE 11 HG23 -0.52 0.01 -0.14 -0.04 0.93 0.24 2qmbB1 ILE 11 HD13 -0.70 0.04 -0.11 -0.04 0.88 0.07 2qmbB1 THR 12 H -0.04 0.53 -0.12 -0.55 8.28 8.11 2qmbB1 THR 12 HA 0.12 0.04 0.35 -0.75 4.39 4.14 2qmbB1 THR 12 HB 0.00 0.02 0.20 -0.04 4.32 4.49 2qmbB1 THR 12 HG23 0.04 -0.02 -0.08 -0.04 1.22 1.12 2qmbB1 GLY 13 H 0.09 0.52 -0.08 -0.55 8.43 8.41 2qmbB1 GLY 13 HA2 0.06 0.07 0.51 -0.51 4.01 4.13 2qmbB1 GLY 13 HA3 0.04 0.05 0.28 -0.51 4.01 3.87 2qmbB1 LEU 14 H 0.11 0.24 -0.04 -0.55 8.37 8.13 2qmbB1 LEU 14 HA -0.26 0.04 0.51 -0.75 4.35 3.88 2qmbB1 LEU 14 HB2 0.13 0.09 0.18 -0.04 1.64 1.99 2qmbB1 LEU 14 HB3 0.24 0.04 0.04 -0.04 1.64 1.91 2qmbB1 LEU 14 HG -0.86 -0.02 0.02 -0.04 1.64 0.74 2qmbB1 LEU 14 HD13 -0.35 -0.01 -0.03 -0.04 0.93 0.50 2qmbB1 LEU 14 HD23 -0.60 -0.01 -0.09 -0.04 0.89 0.15 2qmbB1 TRP 15 H 0.45 0.49 -0.33 -0.55 7.97 8.02 2qmbB1 TRP 15 HA 0.11 -0.04 0.11 -0.75 4.62 4.04 2qmbB1 TRP 15 HB2 0.30 0.01 0.07 -0.04 3.23 3.58 2qmbB1 TRP 15 HB3 0.10 0.18 0.08 -0.04 3.23 3.55 2qmbB1 TRP 15 HD1 0.05 0.06 -0.16 -0.04 7.22 7.13 2qmbB1 TRP 15 HE1 0.06 -0.02 -0.03 -0.04 10.20 10.16 2qmbB1 TRP 15 HE3 0.41 0.01 -0.04 -0.04 7.59 7.92 2qmbB1 TRP 15 HZ2 0.09 -0.02 0.03 -0.04 7.44 7.50 2qmbB1 TRP 15 HZ3 0.17 -0.02 -0.05 -0.04 7.13 7.19 2qmbB1 TRP 15 HH2 0.14 0.10 -0.07 -0.04 7.19 7.32 2qmbB1 GLY 16 H 0.11 0.23 -0.57 -0.55 8.43 7.66 2qmbB1 GLY 16 HA2 -0.07 -0.02 0.19 -0.51 4.01 3.60 2qmbB1 GLY 16 HA3 0.02 0.00 0.30 -0.51 4.01 3.83 2qmbB1 LYS 17 H -0.17 0.45 -0.35 -0.55 8.42 7.79 2qmbB1 LYS 17 HA -0.09 0.20 1.02 -0.75 4.32 4.70 2qmbB1 LYS 17 HB2 0.09 -0.04 0.11 -0.04 1.87 1.98 2qmbB1 LYS 17 HB3 0.01 -0.07 0.16 -0.04 1.79 1.85 2qmbB1 LYS 17 HG2 -0.06 -0.02 -0.09 -0.04 1.46 1.26 2qmbB1 LYS 17 HG3 -0.18 0.13 0.05 -0.04 1.46 1.42 2qmbB1 LYS 17 HD2 0.08 -0.01 0.03 -0.04 1.69 1.74 2qmbB1 LYS 17 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 2qmbB1 LYS 17 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.85 2qmbB1 LYS 17 HE3 -0.12 0.02 -0.04 -0.04 2.99 2.80 2qmbB1 VAL 18 H -0.47 0.67 -0.03 -0.55 8.24 7.85 2qmbB1 VAL 18 HA 0.16 0.05 0.55 -0.75 4.13 4.13 2qmbB1 VAL 18 HB -1.04 0.20 0.20 -0.04 2.12 1.44 2qmbB1 VAL 18 HG13 -0.36 -0.07 -0.38 -0.04 0.97 0.12 2qmbB1 VAL 18 HG23 -0.19 0.02 -0.06 -0.04 0.95 0.68 2qmbB1 ASN 19 H -0.08 0.22 0.14 -0.55 8.53 8.26 2qmbB1 ASN 19 HA -0.11 0.12 0.71 -0.75 4.76 4.73 2qmbB1 ASN 19 HB2 -0.06 0.17 0.18 -0.04 2.88 3.13 2qmbB1 ASN 19 HB3 -0.08 -0.07 0.24 -0.04 2.79 2.84 2qmbB1 ASN 19 HD21 -0.03 0.02 0.03 -0.04 7.03 7.02 2qmbB1 ASN 19 HD22 -0.04 0.09 0.06 -0.04 7.74 7.82 2qmbB1 VAL 20 H -0.10 0.28 0.09 -0.55 8.24 7.96 2qmbB1 VAL 20 HA -0.09 0.09 0.02 -0.75 4.13 3.41 2qmbB1 VAL 20 HB -0.05 0.08 0.16 -0.04 2.12 2.27 2qmbB1 VAL 20 HG13 0.03 -0.03 -0.13 -0.04 0.97 0.80 2qmbB1 VAL 20 HG23 0.15 0.01 -0.08 -0.04 0.95 0.99 2qmbB1 ALA 21 H -0.04 0.05 -0.28 -0.55 8.40 7.58 2qmbB1 ALA 21 HA -0.01 0.08 0.23 -0.75 4.34 3.89 2qmbB1 ALA 21 HB3 -0.02 0.02 0.02 -0.04 1.41 1.39 2qmbB1 ASP 22 H -0.05 0.01 -0.28 -0.55 8.40 7.53 2qmbB1 ASP 22 HA -0.02 0.08 0.44 -0.75 4.63 4.38 2qmbB1 ASP 22 HB2 -0.02 -0.04 0.11 -0.04 2.71 2.72 2qmbB1 ASP 22 HB3 -0.04 0.06 0.15 -0.04 2.70 2.83 2qmbB1 CYS 23 H -0.15 0.55 -0.14 -0.55 8.50 8.20 2qmbB1 CYS 23 HA -0.28 0.02 0.20 -0.75 4.58 3.76 2qmbB1 CYS 23 HB2 -0.18 0.06 -0.02 -0.04 2.97 2.79 2qmbB1 CYS 23 HB3 -0.26 -0.03 -0.04 -0.04 2.97 2.60 2qmbB1 GLY 24 H -0.06 0.51 -0.32 -0.55 8.43 8.02 2qmbB1 GLY 24 HA2 0.00 0.02 0.35 -0.51 4.01 3.87 2qmbB1 GLY 24 HA3 0.01 0.08 -0.08 -0.51 4.01 3.51 2qmbB1 ALA 25 H -0.02 0.56 -0.12 -0.55 8.40 8.27 2qmbB1 ALA 25 HA 0.00 0.07 0.23 -0.75 4.34 3.89 2qmbB1 ALA 25 HB3 -0.01 0.03 0.17 -0.04 1.41 1.56 2qmbB1 GLU 26 H -0.03 0.31 -0.36 -0.55 8.60 7.96 2qmbB1 GLU 26 HA -0.02 0.01 0.23 -0.75 4.29 3.76 2qmbB1 GLU 26 HB2 -0.01 0.15 0.09 -0.04 2.09 2.28 2qmbB1 GLU 26 HB3 -0.05 0.01 0.02 -0.04 1.99 1.94 2qmbB1 GLU 26 HG2 -0.02 -0.05 -0.08 -0.04 2.34 2.15 2qmbB1 GLU 26 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.26 2qmbB1 ALA 27 H -0.06 0.81 0.07 -0.55 8.40 8.67 2qmbB1 ALA 27 HA -0.04 -0.02 0.43 -0.75 4.34 3.96 2qmbB1 ALA 27 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 2qmbB1 LEU 28 H -0.00 0.55 -0.18 -0.55 8.37 8.19 2qmbB1 LEU 28 HA -0.01 -0.03 0.38 -0.75 4.35 3.93 2qmbB1 LEU 28 HB2 0.04 -0.02 0.10 -0.04 1.64 1.71 2qmbB1 LEU 28 HB3 0.01 0.16 0.14 -0.04 1.64 1.91 2qmbB1 LEU 28 HG -0.15 -0.02 -0.17 -0.04 1.64 1.25 2qmbB1 LEU 28 HD13 -0.18 -0.02 0.00 -0.04 0.93 0.68 2qmbB1 LEU 28 HD23 0.03 0.04 -0.08 -0.04 0.89 0.84 2qmbB1 ALA 29 H -0.02 0.80 0.08 -0.55 8.40 8.71 2qmbB1 ALA 29 HA -0.04 -0.01 0.39 -0.75 4.34 3.93 2qmbB1 ALA 29 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 2qmbB1 ARG 30 H -0.04 0.64 -0.38 -0.55 8.46 8.12 2qmbB1 ARG 30 HA -0.07 0.01 0.33 -0.75 4.34 3.85 2qmbB1 ARG 30 HB2 -0.04 0.15 0.16 -0.04 1.90 2.13 2qmbB1 ARG 30 HB3 -0.06 -0.08 -0.02 -0.04 1.80 1.60 2qmbB1 ARG 30 HG2 -0.05 -0.07 -0.04 -0.04 1.67 1.47 2qmbB1 ARG 30 HG3 -0.04 0.10 -0.01 -0.04 1.67 1.68 2qmbB1 ARG 30 HD2 -0.04 -0.01 -0.16 -0.04 3.22 2.97 2qmbB1 ARG 30 HD3 -0.04 -0.02 -0.06 -0.04 3.22 3.06 2qmbB1 LEU 31 H -0.02 0.61 0.01 -0.55 8.37 8.42 2qmbB1 LEU 31 HA 0.05 -0.04 0.48 -0.75 4.35 4.09 2qmbB1 LEU 31 HB2 0.06 0.01 0.12 -0.04 1.64 1.79 2qmbB1 LEU 31 HB3 0.01 0.11 0.17 -0.04 1.64 1.89 2qmbB1 LEU 31 HG 0.04 0.00 -0.14 -0.04 1.64 1.51 2qmbB1 LEU 31 HD13 0.13 -0.02 -0.05 -0.04 0.93 0.95 2qmbB1 LEU 31 HD23 0.15 -0.00 -0.04 -0.04 0.89 0.95 2qmbB1 LEU 32 H -0.06 0.61 -0.24 -0.55 8.37 8.13 2qmbB1 LEU 32 HA -0.04 -0.02 -0.05 -0.75 4.35 3.48 2qmbB1 LEU 32 HB2 -0.06 0.12 0.08 -0.04 1.64 1.75 2qmbB1 LEU 32 HB3 -0.03 -0.04 -0.08 -0.04 1.64 1.46 2qmbB1 LEU 32 HG 0.00 -0.02 -0.08 -0.04 1.64 1.50 2qmbB1 LEU 32 HD13 0.01 -0.03 -0.27 -0.04 0.93 0.60 2qmbB1 LEU 32 HD23 -0.20 0.02 -0.09 -0.04 0.89 0.58 2qmbB1 ILE 33 H -0.08 0.38 -0.36 -0.55 8.25 7.64 2qmbB1 ILE 33 HA -0.06 0.05 0.31 -0.75 4.18 3.72 2qmbB1 ILE 33 HB -0.08 0.10 0.11 -0.04 1.89 1.97 2qmbB1 ILE 33 HG12 -0.03 -0.10 -0.03 -0.04 1.49 1.28 2qmbB1 ILE 33 HG13 -0.04 0.22 0.02 -0.04 1.21 1.37 2qmbB1 ILE 33 HG23 -0.06 -0.04 -0.05 -0.04 0.93 0.74 2qmbB1 ILE 33 HD13 -0.04 -0.03 -0.05 -0.04 0.88 0.72 2qmbB1 VAL 34 H -0.20 0.52 -0.13 -0.55 8.24 7.88 2qmbB1 VAL 34 HA -0.23 0.07 0.15 -0.75 4.13 3.36 2qmbB1 VAL 34 HB -0.52 0.13 0.07 -0.04 2.12 1.76 2qmbB1 VAL 34 HG13 -0.88 -0.03 -0.11 -0.04 0.97 -0.10 2qmbB1 VAL 34 HG23 -0.20 -0.03 -0.03 -0.04 0.95 0.65 2qmbB1 TYR 35 H -0.27 0.46 -0.02 -0.55 8.29 7.91 2qmbB1 TYR 35 HA -0.58 0.11 0.72 -0.75 4.56 4.05 2qmbB1 TYR 35 HB2 -0.47 0.19 0.23 -0.04 3.06 2.96 2qmbB1 TYR 35 HB3 -1.40 -0.12 0.14 -0.04 2.98 1.56 2qmbB1 TYR 35 HD2 -0.12 0.03 0.04 -0.04 7.15 7.06 2qmbB1 TYR 35 HE2 0.07 0.00 -0.04 -0.04 6.85 6.84 2qmbB1 PRO 36 HA -0.07 0.43 0.04 -0.51 4.44 4.33 2qmbB1 PRO 36 HB2 0.11 -0.05 0.02 -0.04 2.28 2.32 2qmbB1 PRO 36 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 2qmbB1 PRO 36 HG2 0.06 -0.01 0.03 -0.04 2.03 2.07 2qmbB1 PRO 36 HG3 -0.02 0.26 -0.10 -0.04 2.03 2.12 2qmbB1 PRO 36 HD2 0.24 -0.00 0.11 -0.04 3.68 3.99 2qmbB1 PRO 36 HD3 -0.00 0.35 -0.08 -0.04 3.65 3.88 2qmbB1 TRP 37 H 0.23 0.09 -0.31 -0.55 7.97 7.44 2qmbB1 TRP 37 HA 0.03 0.08 0.40 -0.75 4.62 4.37 2qmbB1 TRP 37 HB2 0.01 -0.00 0.06 -0.04 3.23 3.26 2qmbB1 TRP 37 HB3 0.04 0.00 0.08 -0.04 3.23 3.31 2qmbB1 TRP 37 HD1 0.16 -0.01 -0.21 -0.04 7.22 7.12 2qmbB1 TRP 37 HE1 0.02 -0.02 -0.06 -0.04 10.20 10.10 2qmbB1 TRP 37 HE3 0.09 -0.01 0.00 -0.04 7.59 7.63 2qmbB1 TRP 37 HZ2 -0.19 -0.02 -0.02 -0.04 7.44 7.17 2qmbB1 TRP 37 HZ3 0.15 0.06 0.05 -0.04 7.13 7.34 2qmbB1 TRP 37 HH2 0.01 0.02 0.02 -0.04 7.19 7.19 2qmbB1 THR 38 H -0.66 0.68 -0.14 -0.55 8.28 7.61 2qmbB1 THR 38 HA 0.38 -0.04 0.36 -0.75 4.39 4.34 2qmbB1 THR 38 HB 0.24 -0.06 0.04 -0.04 4.32 4.50 2qmbB1 THR 38 HG23 -0.37 -0.02 0.03 -0.04 1.22 0.82 2qmbB1 GLN 39 H 0.03 0.63 -0.62 -0.55 8.47 7.97 2qmbB1 GLN 39 HA 0.16 -0.01 0.15 -0.75 4.36 3.90 2qmbB1 GLN 39 HB2 0.05 0.19 0.13 -0.04 2.15 2.47 2qmbB1 GLN 39 HB3 0.05 -0.09 -0.09 -0.04 2.02 1.84 2qmbB1 GLN 39 HG2 0.04 -0.09 0.01 -0.04 2.40 2.31 2qmbB1 GLN 39 HG3 0.02 -0.01 0.04 -0.04 2.39 2.40 2qmbB1 GLN 39 HE21 0.00 -0.11 -0.00 -0.04 6.97 6.82 2qmbB1 GLN 39 HE22 -0.02 0.62 0.10 -0.04 7.69 8.36 2qmbB1 ARG 40 H -0.01 0.52 -0.23 -0.55 8.46 8.19 2qmbB1 ARG 40 HA -0.09 0.00 0.37 -0.75 4.34 3.87 2qmbB1 ARG 40 HB2 -0.14 0.03 0.14 -0.04 1.90 1.89 2qmbB1 ARG 40 HB3 -0.60 -0.00 0.05 -0.04 1.80 1.21 2qmbB1 ARG 40 HG2 -0.34 0.02 -0.17 -0.04 1.67 1.15 2qmbB1 ARG 40 HG3 -0.15 -0.05 0.05 -0.04 1.67 1.48 2qmbB1 ARG 40 HD2 -0.12 -0.04 0.00 -0.04 3.22 3.02 2qmbB1 ARG 40 HD3 -0.18 0.00 0.02 -0.04 3.22 3.03 2qmbB1 PHE 41 H -0.25 0.23 -0.10 -0.55 8.34 7.67 2qmbB1 PHE 41 HA -0.18 0.07 0.57 -0.75 4.62 4.33 2qmbB1 PHE 41 HB2 -0.63 0.08 0.03 -0.04 3.15 2.59 2qmbB1 PHE 41 HB3 -0.51 -0.03 0.09 -0.04 3.06 2.57 2qmbB1 PHE 41 HD2 -0.05 0.09 0.07 -0.04 7.28 7.35 2qmbB1 PHE 41 HE2 0.10 0.08 -0.09 -0.04 7.38 7.43 2qmbB1 PHE 41 HZ 0.06 -0.03 0.03 -0.04 7.32 7.33 2qmbB1 PHE 42 H 0.07 0.44 -0.68 -0.55 8.34 7.62 2qmbB1 PHE 42 HA -0.38 0.29 1.06 -0.75 4.62 4.83 2qmbB1 PHE 42 HB2 -0.19 0.09 0.06 -0.04 3.15 3.06 2qmbB1 PHE 42 HB3 -0.81 -0.11 0.14 -0.04 3.06 2.24 2qmbB1 PHE 42 HD2 -0.61 0.08 -0.11 -0.04 7.28 6.60 2qmbB1 PHE 42 HE2 -0.16 -0.03 -0.09 -0.04 7.38 7.06 2qmbB1 PHE 42 HZ 0.08 -0.02 -0.09 -0.04 7.32 7.25 2qmbB1 ALA 43 H -0.07 0.34 -0.19 -0.55 8.40 7.94 2qmbB1 ALA 43 HA 0.04 0.12 0.04 -0.75 4.34 3.78 2qmbB1 ALA 43 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 2qmbB1 SER 44 H -0.01 0.17 -0.09 -0.55 8.46 7.99 2qmbB1 SER 44 HA 0.09 0.03 0.43 -0.75 4.49 4.29 2qmbB1 SER 44 HB2 0.25 -0.00 -0.11 -0.04 3.95 4.05 2qmbB1 SER 44 HB3 0.09 0.00 0.09 -0.04 3.93 4.07 2qmbB1 PHE 45 H 0.19 0.35 -0.77 -0.55 8.34 7.56 2qmbB1 PHE 45 HA 0.05 0.03 0.31 -0.75 4.62 4.26 2qmbB1 PHE 45 HB2 0.09 0.31 0.05 -0.04 3.15 3.55 2qmbB1 PHE 45 HB3 0.04 -0.17 0.03 -0.04 3.06 2.91 2qmbB1 PHE 45 HD2 0.03 -0.04 -0.32 -0.04 7.28 6.90 2qmbB1 PHE 45 HE2 -0.02 0.00 -0.14 -0.04 7.38 7.18 2qmbB1 PHE 45 HZ -0.24 -0.01 -0.09 -0.04 7.32 6.94 2qmbB1 GLY 46 H 0.14 0.50 -0.32 -0.55 8.43 8.21 2qmbB1 GLY 46 HA2 0.07 -0.01 0.25 -0.51 4.01 3.82 2qmbB1 GLY 46 HA3 0.08 0.14 0.91 -0.51 4.01 4.64 2qmbB1 ASN 47 H 0.05 0.11 0.12 -0.55 8.53 8.27 2qmbB1 ASN 47 HA 0.04 0.08 0.62 -0.75 4.76 4.75 2qmbB1 ASN 47 HB2 0.03 0.03 0.12 -0.04 2.88 3.01 2qmbB1 ASN 47 HB3 0.03 0.04 0.18 -0.04 2.79 2.99 2qmbB1 ASN 47 HD21 0.02 -0.08 0.01 -0.04 7.03 6.94 2qmbB1 ASN 47 HD22 0.02 0.08 0.03 -0.04 7.74 7.83 2qmbB1 LEU 48 H 0.04 0.25 0.11 -0.55 8.37 8.23 2qmbB1 LEU 48 HA 0.04 0.11 0.48 -0.75 4.35 4.22 2qmbB1 LEU 48 HB2 0.04 0.02 0.04 -0.04 1.64 1.71 2qmbB1 LEU 48 HB3 0.04 0.01 0.08 -0.04 1.64 1.73 2qmbB1 LEU 48 HG 0.08 0.10 -0.19 -0.04 1.64 1.60 2qmbB1 LEU 48 HD13 0.09 0.01 -0.09 -0.04 0.93 0.90 2qmbB1 LEU 48 HD23 0.09 -0.04 -0.53 -0.04 0.89 0.36 2qmbB1 SER 49 H 0.02 0.06 -0.13 -0.55 8.46 7.86 2qmbB1 SER 49 HA 0.02 0.19 0.20 -0.75 4.49 4.14 2qmbB1 SER 49 HB2 0.01 0.04 0.04 -0.04 3.95 4.01 2qmbB1 SER 49 HB3 0.02 0.03 0.06 -0.04 3.93 3.99 2qmbB1 SER 50 H 0.01 0.04 0.01 -0.55 8.46 7.98 2qmbB1 SER 50 HA 0.01 0.35 0.86 -0.75 4.49 4.95 2qmbB1 SER 50 HB2 0.00 0.09 0.13 -0.04 3.95 4.14 2qmbB1 SER 50 HB3 0.01 0.09 -0.12 -0.04 3.93 3.86 2qmbB1 PRO 51 HA -0.01 0.15 0.50 -0.51 4.44 4.57 2qmbB1 PRO 51 HB2 -0.01 -0.03 0.05 -0.04 2.28 2.24 2qmbB1 PRO 51 HB3 -0.02 0.10 0.05 -0.04 2.02 2.11 2qmbB1 PRO 51 HG2 -0.01 0.05 0.11 -0.04 2.03 2.14 2qmbB1 PRO 51 HG3 -0.02 0.15 0.10 -0.04 2.03 2.23 2qmbB1 PRO 51 HD2 -0.00 0.09 0.26 -0.04 3.68 3.99 2qmbB1 PRO 51 HD3 -0.00 0.28 0.07 -0.04 3.65 3.95 2qmbB1 THR 52 H -0.00 0.10 -0.25 -0.55 8.28 7.58 2qmbB1 THR 52 HA -0.01 0.14 0.24 -0.75 4.39 4.01 2qmbB1 THR 52 HB -0.00 0.03 -0.08 -0.04 4.32 4.22 2qmbB1 THR 52 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.18 2qmbB1 ALA 53 H 0.00 -0.08 -0.25 -0.55 8.40 7.53 2qmbB1 ALA 53 HA 0.01 0.05 0.36 -0.75 4.34 4.00 2qmbB1 ALA 53 HB3 0.02 0.07 0.01 -0.04 1.41 1.46 2qmbB1 ILE 54 H 0.01 0.65 -0.15 -0.55 8.25 8.21 2qmbB1 ILE 54 HA 0.02 0.05 0.41 -0.75 4.18 3.91 2qmbB1 ILE 54 HB -0.01 0.08 0.09 -0.04 1.89 2.01 2qmbB1 ILE 54 HG12 0.02 -0.09 -0.05 -0.04 1.49 1.33 2qmbB1 ILE 54 HG13 0.01 0.25 -0.22 -0.04 1.21 1.21 2qmbB1 ILE 54 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.75 2qmbB1 ILE 54 HD13 -0.00 0.03 -0.21 -0.04 0.88 0.65 2qmbB1 LEU 55 H -0.01 0.47 -0.03 -0.55 8.37 8.26 2qmbB1 LEU 55 HA -0.01 0.07 0.59 -0.75 4.35 4.25 2qmbB1 LEU 55 HB2 -0.01 -0.00 -0.05 -0.04 1.64 1.53 2qmbB1 LEU 55 HB3 -0.02 -0.05 0.09 -0.04 1.64 1.63 2qmbB1 LEU 55 HG -0.02 0.02 0.03 -0.04 1.64 1.63 2qmbB1 LEU 55 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 2qmbB1 LEU 55 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 2qmbB1 GLY 56 H -0.00 0.60 -0.24 -0.55 8.43 8.24 2qmbB1 GLY 56 HA2 -0.00 -0.03 0.61 -0.51 4.01 4.08 2qmbB1 GLY 56 HA3 0.00 -0.01 0.33 -0.51 4.01 3.82 2qmbB1 ASN 57 H 0.01 0.40 -0.16 -0.55 8.53 8.23 2qmbB1 ASN 57 HA 0.00 0.07 0.40 -0.75 4.76 4.48 2qmbB1 ASN 57 HB2 0.03 0.24 0.15 -0.04 2.88 3.26 2qmbB1 ASN 57 HB3 0.03 -0.04 0.16 -0.04 2.79 2.90 2qmbB1 ASN 57 HD21 0.08 0.39 0.00 -0.04 7.03 7.46 2qmbB1 ASN 57 HD22 0.05 0.18 -0.03 -0.04 7.74 7.91 2qmbB1 PRO 58 HA -0.03 0.10 0.37 -0.51 4.44 4.37 2qmbB1 PRO 58 HB2 -0.05 0.02 0.06 -0.04 2.28 2.26 2qmbB1 PRO 58 HB3 -0.03 0.02 0.13 -0.04 2.02 2.10 2qmbB1 PRO 58 HG2 -0.02 0.03 0.13 -0.04 2.03 2.13 2qmbB1 PRO 58 HG3 -0.02 0.09 0.15 -0.04 2.03 2.22 2qmbB1 PRO 58 HD2 -0.02 0.09 0.24 -0.04 3.68 3.96 2qmbB1 PRO 58 HD3 -0.01 0.23 0.26 -0.04 3.65 4.09 2qmbB1 MET 59 H -0.10 0.21 -0.15 -0.55 8.47 7.88 2qmbB1 MET 59 HA -0.24 0.07 0.27 -0.75 4.52 3.86 2qmbB1 MET 59 HB2 -0.47 0.11 0.11 -0.04 2.15 1.86 2qmbB1 MET 59 HB3 -1.36 0.01 0.01 -0.04 2.03 0.66 2qmbB1 MET 59 HG2 -0.18 -0.08 -0.06 -0.04 2.63 2.27 2qmbB1 MET 59 HG3 -0.20 0.11 0.03 -0.04 2.56 2.45 2qmbB1 MET 59 HE3 -0.15 -0.02 -0.03 -0.04 2.10 1.86 2qmbB1 VAL 60 H -0.03 0.13 -0.28 -0.55 8.24 7.51 2qmbB1 VAL 60 HA 0.18 0.04 0.20 -0.75 4.13 3.80 2qmbB1 VAL 60 HB 0.02 0.22 0.13 -0.04 2.12 2.45 2qmbB1 VAL 60 HG13 0.00 -0.02 -0.22 -0.04 0.97 0.69 2qmbB1 VAL 60 HG23 0.09 0.01 0.03 -0.04 0.95 1.04 2qmbB1 ARG 61 H -0.01 0.55 -0.19 -0.55 8.46 8.26 2qmbB1 ARG 61 HA 0.00 -0.02 0.35 -0.75 4.34 3.92 2qmbB1 ARG 61 HB2 -0.02 0.08 0.16 -0.04 1.90 2.08 2qmbB1 ARG 61 HB3 -0.01 -0.08 0.03 -0.04 1.80 1.69 2qmbB1 ARG 61 HG2 -0.01 -0.08 0.03 -0.04 1.67 1.57 2qmbB1 ARG 61 HG3 -0.01 0.04 0.02 -0.04 1.67 1.69 2qmbB1 ARG 61 HD2 -0.01 0.03 -0.21 -0.04 3.22 2.98 2qmbB1 ARG 61 HD3 -0.01 -0.11 -0.03 -0.04 3.22 3.03 2qmbB1 ALA 62 H -0.04 0.66 -0.08 -0.55 8.40 8.39 2qmbB1 ALA 62 HA -0.01 -0.06 0.21 -0.75 4.34 3.73 2qmbB1 ALA 62 HB3 -0.04 -0.00 0.13 -0.04 1.41 1.46 2qmbB1 HIS 63 H 0.09 0.87 -0.17 -0.55 8.41 8.65 2qmbB1 HIS 63 HA 0.08 -0.02 0.41 -0.75 4.63 4.35 2qmbB1 HIS 63 HB2 0.07 -0.01 0.04 -0.04 3.26 3.32 2qmbB1 HIS 63 HB3 0.23 0.10 0.05 -0.04 3.20 3.54 2qmbB1 HIS 63 HD2 0.27 -0.01 -0.02 -0.04 6.97 7.17 2qmbB1 HIS 63 HE1 0.37 -0.00 -0.08 -0.04 7.75 8.00 2qmbB1 GLY 64 H 0.09 0.64 -0.16 -0.55 8.43 8.46 2qmbB1 GLY 64 HA2 0.06 -0.03 0.43 -0.51 4.01 3.96 2qmbB1 GLY 64 HA3 0.03 0.09 -0.08 -0.51 4.01 3.54 2qmbB1 LYS 65 H 0.01 0.46 -0.14 -0.55 8.42 8.20 2qmbB1 LYS 65 HA 0.03 0.02 0.29 -0.75 4.32 3.91 2qmbB1 LYS 65 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 2qmbB1 LYS 65 HB3 0.01 0.12 0.12 -0.04 1.79 2.00 2qmbB1 LYS 65 HG2 0.04 0.01 -0.24 -0.04 1.46 1.23 2qmbB1 LYS 65 HG3 0.02 -0.15 -0.14 -0.04 1.46 1.16 2qmbB1 LYS 65 HD2 0.01 -0.07 -0.02 -0.04 1.69 1.56 2qmbB1 LYS 65 HD3 0.01 0.08 -0.01 -0.04 1.68 1.71 2qmbB1 LYS 65 HE2 0.02 0.04 -0.04 -0.04 2.99 2.97 2qmbB1 LYS 65 HE3 0.03 -0.02 -0.08 -0.04 2.99 2.89 2qmbB1 LYS 66 H -0.03 0.38 -0.04 -0.55 8.42 8.18 2qmbB1 LYS 66 HA 0.01 -0.06 0.50 -0.75 4.32 4.02 2qmbB1 LYS 66 HB2 -0.30 0.21 0.19 -0.04 1.87 1.93 2qmbB1 LYS 66 HB3 -0.10 -0.05 -0.01 -0.04 1.79 1.59 2qmbB1 LYS 66 HG2 0.01 -0.06 0.06 -0.04 1.46 1.44 2qmbB1 LYS 66 HG3 -0.01 0.07 0.10 -0.04 1.46 1.59 2qmbB1 LYS 66 HD2 0.08 0.01 -0.02 -0.04 1.69 1.71 2qmbB1 LYS 66 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 2qmbB1 LYS 66 HE2 0.08 -0.01 -0.01 -0.04 2.99 3.01 2qmbB1 LYS 66 HE3 0.05 -0.03 -0.00 -0.04 2.99 2.97 2qmbB1 VAL 67 H -0.07 0.61 -0.21 -0.55 8.24 8.01 2qmbB1 VAL 67 HA 0.11 -0.01 0.40 -0.75 4.13 3.87 2qmbB1 VAL 67 HB 0.11 0.18 0.24 -0.04 2.12 2.60 2qmbB1 VAL 67 HG13 0.29 -0.03 -0.14 -0.04 0.97 1.05 2qmbB1 VAL 67 HG23 0.07 0.05 -0.00 -0.04 0.95 1.03 2qmbB1 LEU 68 H 0.13 0.65 0.09 -0.55 8.37 8.70 2qmbB1 LEU 68 HA 0.39 -0.00 0.30 -0.75 4.35 4.28 2qmbB1 LEU 68 HB2 0.11 0.17 0.18 -0.04 1.64 2.06 2qmbB1 LEU 68 HB3 0.21 -0.07 0.04 -0.04 1.64 1.77 2qmbB1 LEU 68 HG 0.08 0.01 -0.03 -0.04 1.64 1.65 2qmbB1 LEU 68 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.71 2qmbB1 LEU 68 HD23 0.36 -0.01 0.02 -0.04 0.89 1.21 2qmbB1 THR 69 H 0.18 0.65 -0.09 -0.55 8.28 8.46 2qmbB1 THR 69 HA 0.28 -0.04 0.49 -0.75 4.39 4.36 2qmbB1 THR 69 HB 0.10 0.30 0.15 -0.04 4.32 4.83 2qmbB1 THR 69 HG23 0.08 -0.02 -0.11 -0.04 1.22 1.12 2qmbB1 SER 70 H 0.13 0.50 -0.08 -0.55 8.46 8.46 2qmbB1 SER 70 HA 0.03 -0.08 0.51 -0.75 4.49 4.20 2qmbB1 SER 70 HB2 0.09 0.07 0.20 -0.04 3.95 4.26 2qmbB1 SER 70 HB3 0.11 0.21 0.14 -0.04 3.93 4.35 2qmbB1 PHE 71 H 0.38 0.49 -0.19 -0.55 8.34 8.47 2qmbB1 PHE 71 HA 0.06 -0.00 0.84 -0.75 4.62 4.77 2qmbB1 PHE 71 HB2 0.18 0.18 0.19 -0.04 3.15 3.66 2qmbB1 PHE 71 HB3 0.02 -0.07 -0.06 -0.04 3.06 2.91 2qmbB1 PHE 71 HD2 0.08 0.08 -0.07 -0.04 7.28 7.33 2qmbB1 PHE 71 HE2 0.02 -0.04 -0.09 -0.04 7.38 7.23 2qmbB1 PHE 71 HZ -0.01 -0.01 -0.08 -0.04 7.32 7.18 2qmbB1 GLY 72 H -0.02 0.52 0.07 -0.55 8.43 8.45 2qmbB1 GLY 72 HA2 -1.15 -0.05 0.46 -0.51 4.01 2.76 2qmbB1 GLY 72 HA3 -0.12 0.09 0.34 -0.51 4.01 3.81 2qmbB1 ASP 73 H -0.06 0.35 -0.27 -0.55 8.40 7.86 2qmbB1 ASP 73 HA -0.13 -0.02 0.17 -0.75 4.63 3.90 2qmbB1 ASP 73 HB2 -0.29 0.08 0.13 -0.04 2.71 2.58 2qmbB1 ASP 73 HB3 -0.21 -0.04 0.08 -0.04 2.70 2.49 2qmbB1 ALA 74 H 0.04 0.38 -0.12 -0.55 8.40 8.16 2qmbB1 ALA 74 HA -0.02 0.03 0.50 -0.75 4.34 4.09 2qmbB1 ALA 74 HB3 0.06 0.01 0.05 -0.04 1.41 1.49 2qmbB1 VAL 75 H -0.36 0.51 -0.10 -0.55 8.24 7.74 2qmbB1 VAL 75 HA -0.38 -0.02 0.29 -0.75 4.13 3.27 2qmbB1 VAL 75 HB -0.91 0.07 0.13 -0.04 2.12 1.38 2qmbB1 VAL 75 HG13 -0.32 -0.01 -0.19 -0.04 0.97 0.40 2qmbB1 VAL 75 HG23 -0.41 -0.02 -0.06 -0.04 0.95 0.42 2qmbB1 LYS 76 H -0.24 0.64 -0.26 -0.55 8.42 8.01 2qmbB1 LYS 76 HA -0.13 0.01 0.46 -0.75 4.32 3.90 2qmbB1 LYS 76 HB2 -0.13 0.22 0.09 -0.04 1.87 2.01 2qmbB1 LYS 76 HB3 -0.09 -0.09 0.04 -0.04 1.79 1.61 2qmbB1 LYS 76 HG2 -0.04 -0.06 0.04 -0.04 1.46 1.35 2qmbB1 LYS 76 HG3 -0.08 -0.03 0.00 -0.04 1.46 1.31 2qmbB1 LYS 76 HD2 -0.10 0.12 -0.23 -0.04 1.69 1.44 2qmbB1 LYS 76 HD3 -0.06 -0.03 -0.07 -0.04 1.68 1.47 2qmbB1 LYS 76 HE2 0.05 -0.00 -0.03 -0.04 2.99 2.96 2qmbB1 LYS 76 HE3 0.05 -0.03 -0.07 -0.04 2.99 2.90 2qmbB1 ASN 77 H -0.17 0.46 -0.79 -0.55 8.53 7.48 2qmbB1 ASN 77 HA -0.08 0.08 0.74 -0.75 4.76 4.74 2qmbB1 ASN 77 HB2 -0.11 0.35 -0.11 -0.04 2.88 2.98 2qmbB1 ASN 77 HB3 -0.07 -0.09 0.08 -0.04 2.79 2.67 2qmbB1 ASN 77 HD21 -0.05 -0.01 -0.01 -0.04 7.03 6.91 2qmbB1 ASN 77 HD22 -0.05 -0.13 -0.01 -0.04 7.74 7.51 2qmbB1 LEU 78 H -0.19 0.26 0.03 -0.55 8.37 7.92 2qmbB1 LEU 78 HA -0.15 0.11 0.29 -0.75 4.35 3.85 2qmbB1 LEU 78 HB2 -0.39 0.00 0.11 -0.04 1.64 1.32 2qmbB1 LEU 78 HB3 -0.89 -0.04 0.10 -0.04 1.64 0.76 2qmbB1 LEU 78 HG -1.70 -0.06 0.04 -0.04 1.64 -0.12 2qmbB1 LEU 78 HD13 -0.48 0.08 0.07 -0.04 0.93 0.56 2qmbB1 LEU 78 HD23 -0.60 -0.00 0.07 -0.04 0.89 0.31 2qmbB1 ASP 79 H -0.02 0.07 -0.88 -0.55 8.40 7.01 2qmbB1 ASP 79 HA 0.16 0.26 0.95 -0.75 4.63 5.24 2qmbB1 ASP 79 HB2 0.01 -0.01 0.02 -0.04 2.71 2.68 2qmbB1 ASP 79 HB3 0.03 0.01 0.18 -0.04 2.70 2.88 2qmbB1 ASN 80 H 0.05 0.41 -0.29 -0.55 8.53 8.15 2qmbB1 ASN 80 HA 0.02 0.08 0.80 -0.75 4.76 4.91 2qmbB1 ASN 80 HB2 -0.01 -0.10 -0.52 -0.04 2.88 2.21 2qmbB1 ASN 80 HB3 -0.03 0.02 0.12 -0.04 2.79 2.86 2qmbB1 ASN 80 HD21 -0.02 -0.00 0.00 -0.04 7.03 6.97 2qmbB1 ASN 80 HD22 -0.03 0.02 -0.02 -0.04 7.74 7.66 2qmbB1 ILE 81 H 0.09 0.20 0.04 -0.55 8.25 8.03 2qmbB1 ILE 81 HA 0.10 0.18 0.58 -0.75 4.18 4.28 2qmbB1 ILE 81 HB 0.13 0.01 0.09 -0.04 1.89 2.07 2qmbB1 ILE 81 HG12 0.08 0.05 -0.02 -0.04 1.49 1.55 2qmbB1 ILE 81 HG13 0.10 -0.04 -0.02 -0.04 1.21 1.21 2qmbB1 ILE 81 HG23 0.18 0.00 -0.08 -0.04 0.93 0.99 2qmbB1 ILE 81 HD13 0.12 0.01 -0.01 -0.04 0.88 0.96 2qmbB1 LYS 82 H 0.07 0.10 -0.01 -0.55 8.42 8.02 2qmbB1 LYS 82 HA 0.06 0.09 0.41 -0.75 4.32 4.11 2qmbB1 LYS 82 HB2 0.03 0.04 0.08 -0.04 1.87 1.99 2qmbB1 LYS 82 HB3 0.02 -0.05 0.03 -0.04 1.79 1.75 2qmbB1 LYS 82 HG2 0.02 0.01 -0.14 -0.04 1.46 1.31 2qmbB1 LYS 82 HG3 0.03 0.03 -0.00 -0.04 1.46 1.47 2qmbB1 LYS 82 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 2qmbB1 LYS 82 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 2qmbB1 LYS 82 HE2 0.02 -0.04 0.01 -0.04 2.99 2.93 2qmbB1 LYS 82 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 2qmbB1 ASN 83 H 0.00 0.09 -0.32 -0.55 8.53 7.76 2qmbB1 ASN 83 HA -0.01 0.14 0.55 -0.75 4.76 4.68 2qmbB1 ASN 83 HB2 -0.04 0.06 0.01 -0.04 2.88 2.87 2qmbB1 ASN 83 HB3 -0.03 -0.01 0.08 -0.04 2.79 2.79 2qmbB1 ASN 83 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.96 2qmbB1 ASN 83 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.67 2qmbB1 THR 84 H -0.07 0.41 -0.08 -0.55 8.28 7.99 2qmbB1 THR 84 HA -0.25 0.00 0.52 -0.75 4.39 3.91 2qmbB1 THR 84 HB -0.33 0.07 0.13 -0.04 4.32 4.15 2qmbB1 THR 84 HG23 -0.88 -0.04 -0.11 -0.04 1.22 0.15 2qmbB1 PHE 85 H 0.02 0.51 -0.26 -0.55 8.34 8.06 2qmbB1 PHE 85 HA -0.07 0.13 0.68 -0.75 4.62 4.61 2qmbB1 PHE 85 HB2 -0.09 0.10 -0.04 -0.04 3.15 3.07 2qmbB1 PHE 85 HB3 -0.12 -0.06 0.02 -0.04 3.06 2.86 2qmbB1 PHE 85 HD2 -0.13 0.05 -0.02 -0.04 7.28 7.13 2qmbB1 PHE 85 HE2 -0.23 -0.03 -0.05 -0.04 7.38 7.03 2qmbB1 PHE 85 HZ -0.33 0.22 0.10 -0.04 7.32 7.28 2qmbB1 SER 86 H -0.05 0.46 -0.48 -0.55 8.46 7.85 2qmbB1 SER 86 HA 0.02 0.13 0.16 -0.75 4.49 4.04 2qmbB1 SER 86 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.95 2qmbB1 SER 86 HB3 -0.01 0.09 0.16 -0.04 3.93 4.13 2qmbB1 GLN 87 H -0.04 0.22 -0.03 -0.55 8.47 8.08 2qmbB1 GLN 87 HA -0.01 0.11 0.72 -0.75 4.36 4.43 2qmbB1 GLN 87 HB2 -0.03 0.03 0.11 -0.04 2.15 2.22 2qmbB1 GLN 87 HB3 -0.02 0.05 -0.00 -0.04 2.02 2.00 2qmbB1 GLN 87 HG2 -0.01 0.01 -0.02 -0.04 2.40 2.33 2qmbB1 GLN 87 HG3 -0.02 -0.03 0.12 -0.04 2.39 2.42 2qmbB1 GLN 87 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 2qmbB1 GLN 87 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.63 2qmbB1 LEU 88 H 0.02 0.18 -0.30 -0.55 8.37 7.72 2qmbB1 LEU 88 HA 0.11 0.04 0.49 -0.75 4.35 4.23 2qmbB1 LEU 88 HB2 0.12 0.02 0.14 -0.04 1.64 1.88 2qmbB1 LEU 88 HB3 0.20 0.05 0.03 -0.04 1.64 1.88 2qmbB1 LEU 88 HG 0.27 -0.00 0.03 -0.04 1.64 1.90 2qmbB1 LEU 88 HD13 0.13 -0.01 -0.00 -0.04 0.93 1.00 2qmbB1 LEU 88 HD23 0.15 0.02 0.01 -0.04 0.89 1.03 2qmbB1 SER 89 H 0.06 0.30 -0.54 -0.55 8.46 7.73 2qmbB1 SER 89 HA 0.10 0.07 0.36 -0.75 4.49 4.27 2qmbB1 SER 89 HB2 0.03 0.04 0.18 -0.04 3.95 4.15 2qmbB1 SER 89 HB3 0.02 0.13 0.20 -0.04 3.93 4.24 2qmbB1 GLU 90 H 0.00 0.32 -0.04 -0.55 8.60 8.33 2qmbB1 GLU 90 HA -0.06 0.09 0.60 -0.75 4.29 4.16 2qmbB1 GLU 90 HB2 -0.03 0.10 0.15 -0.04 2.09 2.27 2qmbB1 GLU 90 HB3 -0.04 -0.03 0.02 -0.04 1.99 1.90 2qmbB1 GLU 90 HG2 -0.03 -0.00 0.14 -0.04 2.34 2.40 2qmbB1 GLU 90 HG3 -0.02 0.13 0.27 -0.04 2.34 2.68 2qmbB1 LEU 91 H -0.01 0.37 -0.26 -0.55 8.37 7.92 2qmbB1 LEU 91 HA -0.09 -0.00 0.45 -0.75 4.35 3.95 2qmbB1 LEU 91 HB2 -0.07 0.01 0.09 -0.04 1.64 1.63 2qmbB1 LEU 91 HB3 -0.14 0.20 0.08 -0.04 1.64 1.73 2qmbB1 LEU 91 HG -0.32 -0.02 -0.19 -0.04 1.64 1.06 2qmbB1 LEU 91 HD13 -0.08 -0.01 0.04 -0.04 0.93 0.83 2qmbB1 LEU 91 HD23 -0.19 0.00 -0.04 -0.04 0.89 0.62 2qmbB1 HIS 92 H 0.10 0.28 -0.27 -0.55 8.41 7.98 2qmbB1 HIS 92 HA 0.04 0.04 0.45 -0.75 4.63 4.40 2qmbB1 HIS 92 HB2 0.12 0.11 0.14 -0.04 3.26 3.58 2qmbB1 HIS 92 HB3 0.39 -0.04 0.02 -0.04 3.20 3.53 2qmbB1 HIS 92 HD2 0.09 -0.03 -0.05 -0.04 6.97 6.94 2qmbB1 HIS 92 HE1 0.09 -0.05 -0.01 -0.04 7.75 7.73 2qmbB1 CYS 93 H 0.03 0.56 -0.11 -0.55 8.50 8.44 2qmbB1 CYS 93 HA 0.17 0.15 0.51 -0.75 4.58 4.66 2qmbB1 CYS 93 HB2 -0.28 -0.06 0.21 -0.04 2.97 2.80 2qmbB1 CYS 93 HB3 -0.58 0.02 0.08 -0.04 2.97 2.45 2qmbB1 ASP 94 H -0.11 0.46 0.10 -0.55 8.40 8.31 2qmbB1 ASP 94 HA -0.16 0.11 0.52 -0.75 4.63 4.35 2qmbB1 ASP 94 HB2 -0.10 0.12 0.27 -0.04 2.71 2.96 2qmbB1 ASP 94 HB3 -0.09 -0.05 0.08 -0.04 2.70 2.60 2qmbB1 LYS 95 H -0.16 0.21 0.07 -0.55 8.42 7.98 2qmbB1 LYS 95 HA -0.20 0.09 0.27 -0.75 4.32 3.73 2qmbB1 LYS 95 HB2 -0.10 -0.06 0.13 -0.04 1.87 1.80 2qmbB1 LYS 95 HB3 -0.12 0.13 0.20 -0.04 1.79 1.96 2qmbB1 LYS 95 HG2 -0.05 0.01 0.04 -0.04 1.46 1.42 2qmbB1 LYS 95 HG3 -0.05 -0.06 0.01 -0.04 1.46 1.32 2qmbB1 LYS 95 HD2 -0.06 -0.01 -0.06 -0.04 1.69 1.52 2qmbB1 LYS 95 HD3 -0.04 0.05 -0.26 -0.04 1.68 1.39 2qmbB1 LYS 95 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2qmbB1 LYS 95 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2qmbB1 LEU 96 H -0.15 0.35 -0.08 -0.55 8.37 7.95 2qmbB1 LEU 96 HA 0.01 0.08 0.45 -0.75 4.35 4.14 2qmbB1 LEU 96 HB2 -0.10 0.28 0.22 -0.04 1.64 2.00 2qmbB1 LEU 96 HB3 -0.04 -0.10 -0.08 -0.04 1.64 1.38 2qmbB1 LEU 96 HG -0.08 -0.02 0.03 -0.04 1.64 1.54 2qmbB1 LEU 96 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.77 2qmbB1 LEU 96 HD23 -0.22 -0.01 -0.06 -0.04 0.89 0.57 2qmbB1 HIS 97 H -0.13 0.11 -0.42 -0.55 8.41 7.43 2qmbB1 HIS 97 HA 0.10 0.31 0.28 -0.75 4.63 4.56 2qmbB1 HIS 97 HB2 0.12 0.14 -0.22 -0.04 3.26 3.27 2qmbB1 HIS 97 HB3 0.10 -0.12 0.17 -0.04 3.20 3.31 2qmbB1 HIS 97 HD2 0.06 -0.04 0.06 -0.04 6.97 7.01 2qmbB1 HIS 97 HE1 0.02 -0.12 0.02 -0.04 7.75 7.63 2qmbB1 VAL 98 H 0.01 0.18 -0.23 -0.55 8.24 7.66 2qmbB1 VAL 98 HA -0.15 0.03 0.79 -0.75 4.13 4.04 2qmbB1 VAL 98 HB -0.04 0.03 -0.00 -0.04 2.12 2.07 2qmbB1 VAL 98 HG13 -0.54 -0.07 -0.43 -0.04 0.97 -0.10 2qmbB1 VAL 98 HG23 -0.72 -0.00 -0.05 -0.04 0.95 0.14 2qmbB1 ASP 99 H -0.05 0.11 0.18 -0.55 8.40 8.10 2qmbB1 ASP 99 HA -0.17 0.25 0.59 -0.75 4.63 4.55 2qmbB1 ASP 99 HB2 -0.03 0.11 0.15 -0.04 2.71 2.90 2qmbB1 ASP 99 HB3 -0.06 -0.11 0.15 -0.04 2.70 2.64 2qmbB1 PRO 100 HA -0.69 0.06 0.33 -0.51 4.44 3.63 2qmbB1 PRO 100 HB2 -0.09 -0.01 -0.02 -0.04 2.28 2.13 2qmbB1 PRO 100 HB3 -0.01 0.12 0.11 -0.04 2.02 2.20 2qmbB1 PRO 100 HG2 -0.26 -0.06 0.08 -0.04 2.03 1.75 2qmbB1 PRO 100 HG3 -0.59 0.13 0.09 -0.04 2.03 1.62 2qmbB1 PRO 100 HD2 -0.32 0.04 0.26 -0.04 3.68 3.62 2qmbB1 PRO 100 HD3 -0.49 0.37 0.27 -0.04 3.65 3.76 2qmbB1 GLU 101 H -0.15 0.16 -0.25 -0.55 8.60 7.82 2qmbB1 GLU 101 HA -0.03 0.05 0.54 -0.75 4.29 4.09 2qmbB1 GLU 101 HB2 -0.07 0.02 0.04 -0.04 2.09 2.05 2qmbB1 GLU 101 HB3 -0.02 0.00 -0.03 -0.04 1.99 1.91 2qmbB1 GLU 101 HG2 -0.05 0.01 0.05 -0.04 2.34 2.30 2qmbB1 GLU 101 HG3 -0.05 0.04 0.03 -0.04 2.34 2.31 2qmbB1 ASN 102 H -0.30 1.03 -0.21 -0.55 8.53 8.50 2qmbB1 ASN 102 HA -0.01 0.02 0.26 -0.75 4.76 4.28 2qmbB1 ASN 102 HB2 -0.31 0.12 0.02 -0.04 2.88 2.67 2qmbB1 ASN 102 HB3 -0.03 -0.04 0.08 -0.04 2.79 2.75 2qmbB1 ASN 102 HD21 0.19 -0.05 0.05 -0.04 7.03 7.18 2qmbB1 ASN 102 HD22 -0.12 0.24 0.17 -0.04 7.74 7.98 2qmbB1 PHE 103 H -0.10 0.61 -0.29 -0.55 8.34 8.00 2qmbB1 PHE 103 HA 0.03 0.06 0.25 -0.75 4.62 4.20 2qmbB1 PHE 103 HB2 0.02 0.12 0.13 -0.04 3.15 3.38 2qmbB1 PHE 103 HB3 0.01 -0.04 0.02 -0.04 3.06 3.01 2qmbB1 PHE 103 HD2 -0.02 0.03 -0.09 -0.04 7.28 7.16 2qmbB1 PHE 103 HE2 -0.04 0.05 -0.17 -0.04 7.38 7.17 2qmbB1 PHE 103 HZ 0.04 0.01 -0.15 -0.04 7.32 7.18 2qmbB1 ARG 104 H 0.13 0.28 -0.20 -0.55 8.46 8.12 2qmbB1 ARG 104 HA 0.15 0.04 0.33 -0.75 4.34 4.10 2qmbB1 ARG 104 HB2 0.11 0.03 0.11 -0.04 1.90 2.10 2qmbB1 ARG 104 HB3 0.06 0.14 0.23 -0.04 1.80 2.18 2qmbB1 ARG 104 HG2 0.10 -0.06 -0.05 -0.04 1.67 1.61 2qmbB1 ARG 104 HG3 0.09 0.01 0.00 -0.04 1.67 1.73 2qmbB1 ARG 104 HD2 0.05 0.00 0.01 -0.04 3.22 3.24 2qmbB1 ARG 104 HD3 0.05 0.01 -0.08 -0.04 3.22 3.15 2qmbB1 LEU 105 H 0.03 0.45 -0.03 -0.55 8.37 8.28 2qmbB1 LEU 105 HA 0.05 -0.04 0.36 -0.75 4.35 3.97 2qmbB1 LEU 105 HB2 -0.04 0.07 0.10 -0.04 1.64 1.73 2qmbB1 LEU 105 HB3 -0.08 -0.00 -0.05 -0.04 1.64 1.46 2qmbB1 LEU 105 HG -1.12 0.00 0.01 -0.04 1.64 0.49 2qmbB1 LEU 105 HD13 -0.10 -0.01 0.02 -0.04 0.93 0.80 2qmbB1 LEU 105 HD23 -0.02 0.05 -0.04 -0.04 0.89 0.83 2qmbB1 LEU 106 H 0.13 0.64 -0.15 -0.55 8.37 8.44 2qmbB1 LEU 106 HA 0.12 0.01 0.52 -0.75 4.35 4.24 2qmbB1 LEU 106 HB2 0.15 -0.01 0.10 -0.04 1.64 1.84 2qmbB1 LEU 106 HB3 0.20 0.12 0.16 -0.04 1.64 2.07 2qmbB1 LEU 106 HG 0.17 -0.01 -0.21 -0.04 1.64 1.55 2qmbB1 LEU 106 HD13 0.09 -0.03 -0.01 -0.04 0.93 0.94 2qmbB1 LEU 106 HD23 0.21 0.00 -0.05 -0.04 0.89 1.01 2qmbB1 GLY 107 H 0.15 0.77 -0.07 -0.55 8.43 8.73 2qmbB1 GLY 107 HA2 0.11 -0.03 0.26 -0.51 4.01 3.84 2qmbB1 GLY 107 HA3 0.15 0.03 0.30 -0.51 4.01 3.98 2qmbB1 ASP 108 H 0.11 0.60 -0.07 -0.55 8.40 8.49 2qmbB1 ASP 108 HA 0.11 -0.00 0.40 -0.75 4.63 4.38 2qmbB1 ASP 108 HB2 0.12 0.17 0.10 -0.04 2.71 3.05 2qmbB1 ASP 108 HB3 0.11 -0.05 -0.04 -0.04 2.70 2.69 2qmbB1 ILE 109 H 0.10 0.51 -0.30 -0.55 8.25 8.01 2qmbB1 ILE 109 HA 0.04 -0.00 0.43 -0.75 4.18 3.89 2qmbB1 ILE 109 HB 0.08 0.12 0.21 -0.04 1.89 2.26 2qmbB1 ILE 109 HG12 0.04 -0.05 -0.03 -0.04 1.49 1.41 2qmbB1 ILE 109 HG13 0.18 0.03 -0.02 -0.04 1.21 1.35 2qmbB1 ILE 109 HG23 -0.00 -0.02 -0.03 -0.04 0.93 0.84 2qmbB1 ILE 109 HD13 0.10 -0.01 -0.13 -0.04 0.88 0.80 2qmbB1 LEU 110 H 0.02 0.65 -0.14 -0.55 8.37 8.35 2qmbB1 LEU 110 HA -0.10 -0.04 0.29 -0.75 4.35 3.75 2qmbB1 LEU 110 HB2 -0.06 0.19 0.18 -0.04 1.64 1.91 2qmbB1 LEU 110 HB3 -0.06 0.05 -0.06 -0.04 1.64 1.53 2qmbB1 LEU 110 HG -0.38 -0.00 -0.01 -0.04 1.64 1.21 2qmbB1 LEU 110 HD13 -0.24 -0.01 -0.09 -0.04 0.93 0.54 2qmbB1 LEU 110 HD23 -0.19 -0.03 0.04 -0.04 0.89 0.67 2qmbB1 ILE 111 H 0.00 0.37 -0.74 -0.55 8.25 7.33 2qmbB1 ILE 111 HA -0.15 0.03 0.43 -0.75 4.18 3.73 2qmbB1 ILE 111 HB 0.09 0.17 0.13 -0.04 1.89 2.23 2qmbB1 ILE 111 HG12 0.29 -0.09 -0.11 -0.04 1.49 1.54 2qmbB1 ILE 111 HG13 0.14 0.08 -0.13 -0.04 1.21 1.26 2qmbB1 ILE 111 HG23 0.25 -0.02 -0.15 -0.04 0.93 0.97 2qmbB1 ILE 111 HD13 0.23 -0.00 -0.16 -0.04 0.88 0.91 2qmbB1 ILE 112 H -0.01 0.50 0.07 -0.55 8.25 8.26 2qmbB1 ILE 112 HA -0.06 0.01 0.71 -0.75 4.18 4.08 2qmbB1 ILE 112 HB -0.02 0.11 0.20 -0.04 1.89 2.14 2qmbB1 ILE 112 HG12 0.03 -0.06 0.07 -0.04 1.49 1.49 2qmbB1 ILE 112 HG13 0.03 0.12 0.16 -0.04 1.21 1.48 2qmbB1 ILE 112 HG23 -0.03 -0.02 -0.04 -0.04 0.93 0.81 2qmbB1 ILE 112 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.84 2qmbB1 VAL 113 H -0.11 0.53 -0.32 -0.55 8.24 7.79 2qmbB1 VAL 113 HA -0.08 0.01 0.10 -0.75 4.13 3.40 2qmbB1 VAL 113 HB -0.17 0.11 0.05 -0.04 2.12 2.07 2qmbB1 VAL 113 HG13 -0.28 -0.00 -0.12 -0.04 0.97 0.52 2qmbB1 VAL 113 HG23 -0.07 0.02 -0.12 -0.04 0.95 0.73 2qmbB1 LEU 114 H -0.33 0.35 -0.29 -0.55 8.37 7.55 2qmbB1 LEU 114 HA -0.34 0.05 0.30 -0.75 4.35 3.60 2qmbB1 LEU 114 HB2 -0.85 0.01 0.09 -0.04 1.64 0.85 2qmbB1 LEU 114 HB3 -0.30 -0.03 0.05 -0.04 1.64 1.31 2qmbB1 LEU 114 HG -0.37 0.26 0.09 -0.04 1.64 1.58 2qmbB1 LEU 114 HD13 -0.96 -0.03 -0.04 -0.04 0.93 -0.14 2qmbB1 LEU 114 HD23 -0.28 -0.02 -0.05 -0.04 0.89 0.50 2qmbB1 ALA 115 H -0.51 0.60 -0.19 -0.55 8.40 7.75 2qmbB1 ALA 115 HA -0.39 -0.00 0.30 -0.75 4.34 3.49 2qmbB1 ALA 115 HB3 -0.09 0.05 0.12 -0.04 1.41 1.45 2qmbB1 ALA 116 H -0.14 0.40 -0.63 -0.55 8.40 7.48 2qmbB1 ALA 116 HA -0.07 0.01 0.10 -0.75 4.34 3.63 2qmbB1 ALA 116 HB3 -0.04 0.03 0.05 -0.04 1.41 1.41 2qmbB1 HIS 117 H -0.15 0.35 -0.26 -0.55 8.41 7.81 2qmbB1 HIS 117 HA -0.34 0.20 1.12 -0.75 4.63 4.85 2qmbB1 HIS 117 HB2 -1.00 0.04 0.05 -0.04 3.26 2.31 2qmbB1 HIS 117 HB3 -0.79 -0.06 0.19 -0.04 3.20 2.50 2qmbB1 HIS 117 HD2 -0.24 0.06 -0.15 -0.04 6.97 6.59 2qmbB1 HIS 117 HE1 -0.15 -0.06 -0.12 -0.04 7.75 7.37 2qmbB1 PHE 118 H -0.08 0.25 -0.32 -0.55 8.34 7.63 2qmbB1 PHE 118 HA -0.01 0.19 0.99 -0.75 4.62 5.03 2qmbB1 PHE 118 HB2 -0.04 0.07 -0.09 -0.04 3.15 3.05 2qmbB1 PHE 118 HB3 0.02 -0.13 -0.03 -0.04 3.06 2.88 2qmbB1 PHE 118 HD2 -0.16 -0.00 -0.00 -0.04 7.28 7.08 2qmbB1 PHE 118 HE2 -0.20 -0.01 -0.04 -0.04 7.38 7.09 2qmbB1 PHE 118 HZ -0.20 -0.06 -0.15 -0.04 7.32 6.87 2qmbB1 SER 119 H 0.03 0.40 0.13 -0.55 8.46 8.47 2qmbB1 SER 119 HA 0.06 0.12 0.39 -0.75 4.49 4.30 2qmbB1 SER 119 HB2 0.00 0.08 -0.21 -0.04 3.95 3.79 2qmbB1 SER 119 HB3 0.05 -0.01 -0.09 -0.04 3.93 3.84 2qmbB1 LYS 120 H 0.05 0.12 0.15 -0.55 8.42 8.19 2qmbB1 LYS 120 HA 0.07 0.05 0.32 -0.75 4.32 4.00 2qmbB1 LYS 120 HB2 0.04 0.01 0.02 -0.04 1.87 1.90 2qmbB1 LYS 120 HB3 0.04 -0.01 0.04 -0.04 1.79 1.82 2qmbB1 LYS 120 HG2 0.04 -0.04 0.11 -0.04 1.46 1.53 2qmbB1 LYS 120 HG3 0.02 0.02 0.05 -0.04 1.46 1.51 2qmbB1 LYS 120 HD2 0.03 -0.01 0.04 -0.04 1.69 1.71 2qmbB1 LYS 120 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 2qmbB1 LYS 120 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2qmbB1 LYS 120 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 2qmbB1 ASP 121 H 0.10 0.21 -0.40 -0.55 8.40 7.77 2qmbB1 ASP 121 HA 0.06 0.04 0.91 -0.75 4.63 4.88 2qmbB1 ASP 121 HB2 0.13 0.07 0.13 -0.04 2.71 3.00 2qmbB1 ASP 121 HB3 0.16 0.01 -0.06 -0.04 2.70 2.77 2qmbB1 PHE 122 H 0.23 0.94 -0.35 -0.55 8.34 8.61 2qmbB1 PHE 122 HA -0.01 0.03 0.53 -0.75 4.62 4.41 2qmbB1 PHE 122 HB2 0.08 0.02 -0.12 -0.04 3.15 3.09 2qmbB1 PHE 122 HB3 0.04 0.06 0.09 -0.04 3.06 3.21 2qmbB1 PHE 122 HD2 -0.08 0.03 -0.06 -0.04 7.28 7.13 2qmbB1 PHE 122 HE2 -0.21 -0.00 -0.08 -0.04 7.38 7.05 2qmbB1 PHE 122 HZ 0.08 -0.02 -0.01 -0.04 7.32 7.32 2qmbB1 THR 123 H -0.04 0.34 -0.41 -0.55 8.28 7.61 2qmbB1 THR 123 HA -0.05 0.21 0.53 -0.75 4.39 4.32 2qmbB1 THR 123 HB -0.04 0.13 0.12 -0.04 4.32 4.49 2qmbB1 THR 123 HG23 -0.04 -0.27 0.00 -0.04 1.22 0.86 2qmbB1 PRO 124 HA -0.10 0.10 0.68 -0.51 4.44 4.60 2qmbB1 PRO 124 HB2 -0.02 0.01 0.09 -0.04 2.28 2.32 2qmbB1 PRO 124 HB3 -0.02 0.06 0.12 -0.04 2.02 2.13 2qmbB1 PRO 124 HG2 -0.01 0.05 0.09 -0.04 2.03 2.13 2qmbB1 PRO 124 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 2qmbB1 PRO 124 HD2 -0.02 0.07 0.21 -0.04 3.68 3.91 2qmbB1 PRO 124 HD3 -0.02 0.21 0.17 -0.04 3.65 3.98 2qmbB1 GLU 125 H -0.04 0.14 -0.23 -0.55 8.60 7.92 2qmbB1 GLU 125 HA -0.00 0.09 0.19 -0.75 4.29 3.82 2qmbB1 GLU 125 HB2 -0.00 -0.00 0.04 -0.04 2.09 2.09 2qmbB1 GLU 125 HB3 0.01 -0.00 -0.05 -0.04 1.99 1.91 2qmbB1 GLU 125 HG2 0.01 0.03 -0.00 -0.04 2.34 2.34 2qmbB1 GLU 125 HG3 0.01 0.03 -0.01 -0.04 2.34 2.32 2qmbB1 CYS 126 H -0.08 0.02 -0.31 -0.55 8.50 7.57 2qmbB1 CYS 126 HA 0.08 0.02 0.29 -0.75 4.58 4.22 2qmbB1 CYS 126 HB2 -0.03 -0.03 0.13 -0.04 2.97 2.99 2qmbB1 CYS 126 HB3 -0.31 0.14 0.02 -0.04 2.97 2.78 2qmbB1 GLN 127 H -0.39 0.79 -0.17 -0.55 8.47 8.16 2qmbB1 GLN 127 HA -0.29 0.03 0.39 -0.75 4.36 3.74 2qmbB1 GLN 127 HB2 -0.73 0.07 -0.02 -0.04 2.15 1.42 2qmbB1 GLN 127 HB3 -0.19 0.07 0.05 -0.04 2.02 1.92 2qmbB1 GLN 127 HG2 0.11 -0.05 -0.33 -0.04 2.40 2.09 2qmbB1 GLN 127 HG3 0.32 -0.03 -0.02 -0.04 2.39 2.62 2qmbB1 GLN 127 HE21 0.11 0.01 -0.05 -0.04 6.97 7.00 2qmbB1 GLN 127 HE22 0.14 -0.03 -0.07 -0.04 7.69 7.69 2qmbB1 ALA 128 H -0.01 0.52 -0.35 -0.55 8.40 8.01 2qmbB1 ALA 128 HA 0.08 0.04 0.43 -0.75 4.34 4.14 2qmbB1 ALA 128 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 2qmbB1 ALA 129 H 0.13 0.37 -0.48 -0.55 8.40 7.88 2qmbB1 ALA 129 HA 0.13 0.01 0.33 -0.75 4.34 4.05 2qmbB1 ALA 129 HB3 0.08 0.05 0.07 -0.04 1.41 1.57 2qmbB1 TRP 130 H 0.44 0.42 -0.07 -0.55 7.97 8.21 2qmbB1 TRP 130 HA 0.14 0.03 0.40 -0.75 4.62 4.44 2qmbB1 TRP 130 HB2 0.30 0.08 0.13 -0.04 3.23 3.70 2qmbB1 TRP 130 HB3 0.22 -0.00 -0.04 -0.04 3.23 3.36 2qmbB1 TRP 130 HD1 0.11 0.31 0.07 -0.04 7.22 7.67 2qmbB1 TRP 130 HE1 0.10 0.17 0.05 -0.04 10.20 10.48 2qmbB1 TRP 130 HE3 0.08 -0.03 -0.03 -0.04 7.59 7.57 2qmbB1 TRP 130 HZ2 0.20 0.11 0.05 -0.04 7.44 7.75 2qmbB1 TRP 130 HZ3 0.06 -0.00 -0.06 -0.04 7.13 7.08 2qmbB1 TRP 130 HH2 0.39 0.02 -0.06 -0.04 7.19 7.50 2qmbB1 GLN 131 H 0.28 0.67 -0.16 -0.55 8.47 8.71 2qmbB1 GLN 131 HA 0.22 0.05 0.41 -0.75 4.36 4.28 2qmbB1 GLN 131 HB2 0.16 0.21 0.14 -0.04 2.15 2.62 2qmbB1 GLN 131 HB3 0.10 -0.00 -0.11 -0.04 2.02 1.97 2qmbB1 GLN 131 HG2 0.19 0.00 -0.00 -0.04 2.40 2.55 2qmbB1 GLN 131 HG3 0.12 -0.01 -0.03 -0.04 2.39 2.43 2qmbB1 GLN 131 HE21 0.09 -0.02 -0.03 -0.04 6.97 6.97 2qmbB1 GLN 131 HE22 0.08 0.03 -0.10 -0.04 7.69 7.67 2qmbB1 LYS 132 H 0.12 0.38 -0.48 -0.55 8.42 7.90 2qmbB1 LYS 132 HA 0.01 0.05 0.55 -0.75 4.32 4.17 2qmbB1 LYS 132 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.89 2qmbB1 LYS 132 HB3 0.11 0.22 0.20 -0.04 1.79 2.28 2qmbB1 LYS 132 HG2 -0.16 0.00 -0.22 -0.04 1.46 1.04 2qmbB1 LYS 132 HG3 -0.25 -0.05 0.02 -0.04 1.46 1.14 2qmbB1 LYS 132 HD2 -0.04 0.04 0.03 -0.04 1.69 1.68 2qmbB1 LYS 132 HD3 -0.19 -0.04 -0.01 -0.04 1.68 1.41 2qmbB1 LYS 132 HE2 -0.54 -0.01 -0.01 -0.04 2.99 2.38 2qmbB1 LYS 132 HE3 -0.22 -0.01 0.02 -0.04 2.99 2.74 2qmbB1 LEU 133 H 0.08 0.29 -0.21 -0.55 8.37 7.98 2qmbB1 LEU 133 HA 0.31 0.05 0.35 -0.75 4.35 4.30 2qmbB1 LEU 133 HB2 -0.36 0.09 0.12 -0.04 1.64 1.44 2qmbB1 LEU 133 HB3 -0.24 0.08 0.11 -0.04 1.64 1.54 2qmbB1 LEU 133 HG -0.50 0.01 -0.02 -0.04 1.64 1.08 2qmbB1 LEU 133 HD13 -0.56 0.01 -0.10 -0.04 0.93 0.24 2qmbB1 LEU 133 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 2qmbB1 VAL 134 H 0.15 0.59 -0.16 -0.55 8.24 8.27 2qmbB1 VAL 134 HA 0.27 0.03 0.26 -0.75 4.13 3.95 2qmbB1 VAL 134 HB 0.21 -0.07 0.06 -0.04 2.12 2.28 2qmbB1 VAL 134 HG13 0.26 0.08 0.02 -0.04 0.97 1.29 2qmbB1 VAL 134 HG23 0.17 0.07 -0.06 -0.04 0.95 1.08 2qmbB1 ARG 135 H 0.07 0.40 -0.41 -0.55 8.46 7.97 2qmbB1 ARG 135 HA 0.01 -0.00 0.36 -0.75 4.34 3.95 2qmbB1 ARG 135 HB2 -0.05 0.13 0.19 -0.04 1.90 2.13 2qmbB1 ARG 135 HB3 -0.23 -0.05 -0.05 -0.04 1.80 1.42 2qmbB1 ARG 135 HG2 0.03 0.10 0.03 -0.04 1.67 1.78 2qmbB1 ARG 135 HG3 -0.04 -0.05 0.00 -0.04 1.67 1.55 2qmbB1 ARG 135 HD2 0.06 -0.03 0.03 -0.04 3.22 3.25 2qmbB1 ARG 135 HD3 0.07 -0.01 -0.04 -0.04 3.22 3.20 2qmbB1 VAL 136 H 0.00 0.39 -0.68 -0.55 8.24 7.40 2qmbB1 VAL 136 HA -0.16 0.03 0.12 -0.75 4.13 3.36 2qmbB1 VAL 136 HB 0.10 0.20 0.21 -0.04 2.12 2.59 2qmbB1 VAL 136 HG13 0.07 -0.02 -0.09 -0.04 0.97 0.88 2qmbB1 VAL 136 HG23 -0.12 0.06 0.00 -0.04 0.95 0.85 2qmbB1 VAL 137 H -0.05 0.67 0.13 -0.55 8.24 8.44 2qmbB1 VAL 137 HA -0.35 0.01 0.41 -0.75 4.13 3.45 2qmbB1 VAL 137 HB -0.16 0.06 0.06 -0.04 2.12 2.04 2qmbB1 VAL 137 HG13 -1.21 -0.01 -0.10 -0.04 0.97 -0.40 2qmbB1 VAL 137 HG23 -0.25 0.11 0.06 -0.04 0.95 0.82 2qmbB1 ALA 138 H -0.03 0.55 -0.47 -0.55 8.40 7.91 2qmbB1 ALA 138 HA -0.18 0.03 0.40 -0.75 4.34 3.83 2qmbB1 ALA 138 HB3 0.18 0.06 -0.07 -0.04 1.41 1.54 2qmbB1 HIS 139 H 0.11 0.51 -0.18 -0.55 8.41 8.31 2qmbB1 HIS 139 HA 0.05 0.05 0.63 -0.75 4.63 4.60 2qmbB1 HIS 139 HB2 0.00 0.09 0.13 -0.04 3.26 3.44 2qmbB1 HIS 139 HB3 0.02 -0.05 0.04 -0.04 3.20 3.17 2qmbB1 HIS 139 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.91 2qmbB1 HIS 139 HE1 0.04 -0.06 -0.03 -0.04 7.75 7.66 2qmbB1 ALA 140 H 0.00 0.52 -0.22 -0.55 8.40 8.16 2qmbB1 ALA 140 HA 0.05 -0.01 0.28 -0.75 4.34 3.91 2qmbB1 ALA 140 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 2qmbB1 LEU 141 H -0.14 0.38 -0.29 -0.55 8.37 7.77 2qmbB1 LEU 141 HA -0.05 0.09 0.27 -0.75 4.35 3.90 2qmbB1 LEU 141 HB2 -0.62 0.07 -0.01 -0.04 1.64 1.03 2qmbB1 LEU 141 HB3 -0.43 -0.04 -0.10 -0.04 1.64 1.02 2qmbB1 LEU 141 HG -0.49 0.13 -0.03 -0.04 1.64 1.21 2qmbB1 LEU 141 HD13 -0.96 -0.02 -0.10 -0.04 0.93 -0.19 2qmbB1 LEU 141 HD23 -0.11 0.00 -0.13 -0.04 0.89 0.61 2qmbB1 ALA 142 H 0.08 0.21 -0.51 -0.55 8.40 7.63 2qmbB1 ALA 142 HA 0.45 0.13 0.51 -0.75 4.34 4.67 2qmbB1 ALA 142 HB3 0.17 -0.02 0.10 -0.04 1.41 1.62 2qmbB1 ARG 143 H 0.08 0.38 -0.58 -0.55 8.46 7.79 2qmbB1 ARG 143 HA 0.08 -0.06 0.25 -0.75 4.34 3.86 2qmbB1 ARG 143 HB2 0.03 0.02 0.05 -0.04 1.90 1.95 2qmbB1 ARG 143 HB3 0.03 -0.09 -0.05 -0.04 1.80 1.65 2qmbB1 ARG 143 HG2 0.06 0.04 0.03 -0.04 1.67 1.76 2qmbB1 ARG 143 HG3 0.05 0.18 0.14 -0.04 1.67 1.99 2qmbB1 ARG 143 HD2 0.04 -0.06 0.01 -0.04 3.22 3.16 2qmbB1 ARG 143 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.16 2qmbB1 LYS 144 H -0.03 0.17 -0.31 -0.55 8.42 7.69 2qmbB1 LYS 144 HA -0.13 -0.00 0.31 -0.75 4.32 3.74 2qmbB1 LYS 144 HB2 -0.11 -0.05 0.00 -0.04 1.87 1.68 2qmbB1 LYS 144 HB3 -0.29 0.11 0.09 -0.04 1.79 1.66 2qmbB1 LYS 144 HG2 -0.16 -0.05 0.04 -0.04 1.46 1.25 2qmbB1 LYS 144 HG3 -0.23 0.04 -0.01 -0.04 1.46 1.22 2qmbB1 LYS 144 HD2 -0.08 0.02 -0.01 -0.04 1.69 1.58 2qmbB1 LYS 144 HD3 -0.07 -0.02 -0.00 -0.04 1.68 1.55 2qmbB1 LYS 144 HE2 -0.07 -0.04 0.05 -0.04 2.99 2.89 2qmbB1 LYS 144 HE3 -0.07 0.02 0.01 -0.04 2.99 2.91 2qmbB1 TYR 145 H 0.01 0.91 0.37 -0.55 8.29 9.03 2qmbB1 TYR 145 HA -0.15 0.01 0.16 -0.75 4.56 3.82 2qmbB1 TYR 145 HB2 -0.23 -0.15 0.19 -0.04 3.06 2.84 2qmbB1 TYR 145 HB3 -0.72 -0.09 0.13 -0.04 2.98 2.26 2qmbB1 TYR 145 HD2 -0.09 0.17 -0.05 -0.04 7.15 7.14 2qmbB1 TYR 145 HE2 0.05 -0.06 0.02 -0.04 6.85 6.82 2qmbB1 HIS 146 H 0.17 0.29 0.13 -0.55 8.41 8.46 2qmbB1 HIS 146 HA 0.06 0.24 0.56 -0.75 4.63 4.74 2qmbB1 HIS 146 HB2 0.05 0.03 0.06 -0.04 3.26 3.36 2qmbB1 HIS 146 HB3 0.03 -0.01 0.03 -0.04 3.20 3.21 2qmbB1 HIS 146 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.89 2qmbB1 HIS 146 HE1 0.06 0.01 -0.05 -0.04 7.75 7.72