============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 27 1.000 -3.711 -14.475 3.647 -99.200 -91.000 TYR 33 0.840 8.526 -11.100 4.239 -99.200 -91.000 HIS 35 0.900 4.467 -6.328 6.898 -99.200 -91.000 TRP 36 1.040 1.424 -8.850 14.469 -99.200 -91.000 TRP6 36 1.020 -0.693 -8.947 15.549 -99.200 -91.000 TRP 47 1.040 6.023 -2.510 9.835 -99.200 -91.000 TRP6 47 1.020 8.265 -3.175 10.201 -99.200 -91.000 TYR 60 0.840 10.262 -7.536 16.502 -99.200 -91.000 PHE 64 1.000 6.286 -0.395 18.730 -99.200 -91.000 TYR 80 0.840 -0.292 -17.103 18.107 -99.200 -91.000 TYR 94 0.840 -1.257 -2.978 20.461 -99.200 -91.000 TYR 95 0.840 -6.049 -1.499 12.964 -99.200 -91.000 TRP 99 1.040 0.494 -3.751 4.798 -99.200 -91.000 TRP6 99 1.020 2.027 -2.646 6.209 -99.200 -91.000 TRP 101 1.040 4.387 -5.071 -5.334 -99.200 -91.000 TRP6 101 1.020 4.538 -2.780 -4.775 -99.200 -91.000 TYR 102 0.840 -1.592 -3.263 -8.054 -99.200 -91.000 PHE 103 1.000 -3.462 -10.617 -4.750 -99.200 -91.000 TRP 106 1.040 -4.474 -2.863 6.610 -99.200 -91.000 TRP6 106 1.020 -3.191 -1.660 8.184 -99.200 -91.000 TYR 129 0.840 -11.492 22.103 10.422 -99.200 -91.000 TYR 149 0.840 10.316 -0.129 -3.983 -99.200 -91.000 TRP 152 1.040 -0.152 8.456 -0.869 -99.200 -91.000 TRP6 152 1.020 -0.035 9.952 0.940 -99.200 -91.000 PHE 153 1.000 -1.736 1.491 4.156 -99.200 -91.000 TYR 166 0.840 -1.393 -1.814 -3.607 -99.200 -91.000 TYR 167 0.840 7.033 1.483 -8.105 -99.200 -91.000 PHE 179 1.000 -9.361 8.854 -3.059 -99.200 -91.000 TYR 188 0.840 7.421 9.482 -2.812 -99.200 -91.000 TYR 203 0.840 -7.384 10.315 2.612 -99.200 -91.000 TYR 204 0.840 -2.757 7.443 9.558 -99.200 -91.000 HIS 208 0.900 6.265 -0.332 0.228 -99.200 -91.000 TYR 213 0.840 8.165 -2.565 5.259 -99.200 -91.000 PHE 215 1.000 1.984 2.897 8.934 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dzbB1 GLN 1 HA 0.06 -0.06 0.15 -0.75 4.36 3.75 1dzbB1 GLN 1 HB2 0.05 0.04 -0.07 -0.04 2.15 2.13 1dzbB1 GLN 1 HB3 0.04 -0.02 0.03 -0.04 2.02 2.04 1dzbB1 GLN 1 HG2 0.03 -0.00 -0.02 -0.04 2.40 2.37 1dzbB1 GLN 1 HG3 0.03 -0.03 0.00 -0.04 2.39 2.35 1dzbB1 GLN 1 HE21 0.02 -0.00 -0.09 -0.04 6.97 6.86 1dzbB1 GLN 1 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.62 1dzbB1 VAL 2 H 0.09 0.08 0.05 -0.55 8.24 7.91 1dzbB1 VAL 2 HA 0.18 0.34 0.92 -0.75 4.13 4.81 1dzbB1 VAL 2 HB 0.13 -0.03 0.21 -0.04 2.12 2.38 1dzbB1 VAL 2 HG13 0.25 -0.01 -0.11 -0.04 0.97 1.07 1dzbB1 VAL 2 HG23 0.15 -0.00 0.01 -0.04 0.95 1.06 1dzbB1 LYS 3 H 0.13 0.54 0.34 -0.55 8.42 8.87 1dzbB1 LYS 3 HA 0.13 0.09 0.46 -0.75 4.32 4.26 1dzbB1 LYS 3 HB2 0.07 -0.03 0.09 -0.04 1.87 1.96 1dzbB1 LYS 3 HB3 0.08 0.09 -0.27 -0.04 1.79 1.65 1dzbB1 LYS 3 HG2 0.04 0.04 -0.24 -0.04 1.46 1.26 1dzbB1 LYS 3 HG3 0.02 -0.03 -0.24 -0.04 1.46 1.17 1dzbB1 LYS 3 HD2 0.02 -0.03 -0.12 -0.04 1.69 1.52 1dzbB1 LYS 3 HD3 0.03 0.02 -0.14 -0.04 1.68 1.56 1dzbB1 LYS 3 HE2 0.05 0.03 -0.09 -0.04 2.99 2.94 1dzbB1 LYS 3 HE3 0.03 -0.02 -0.09 -0.04 2.99 2.88 1dzbB1 LEU 4 H 0.07 0.27 0.05 -0.55 8.37 8.21 1dzbB1 LEU 4 HA -0.05 0.25 0.74 -0.75 4.35 4.53 1dzbB1 LEU 4 HB2 0.03 0.01 -0.18 -0.04 1.64 1.46 1dzbB1 LEU 4 HB3 -0.07 -0.06 -0.10 -0.04 1.64 1.37 1dzbB1 LEU 4 HG 0.15 0.00 -0.46 -0.04 1.64 1.30 1dzbB1 LEU 4 HD13 -0.06 -0.01 -0.26 -0.04 0.93 0.56 1dzbB1 LEU 4 HD23 -0.06 0.01 -0.20 -0.04 0.89 0.60 1dzbB1 GLN 5 H -0.05 0.94 0.30 -0.55 8.47 9.11 1dzbB1 GLN 5 HA 0.00 0.12 0.97 -0.75 4.36 4.69 1dzbB1 GLN 5 HB2 -0.01 0.01 0.02 -0.04 2.15 2.13 1dzbB1 GLN 5 HB3 -0.03 -0.02 0.16 -0.04 2.02 2.10 1dzbB1 GLN 5 HG2 -0.00 -0.03 -0.03 -0.04 2.40 2.29 1dzbB1 GLN 5 HG3 -0.01 -0.02 -0.22 -0.04 2.39 2.10 1dzbB1 GLN 5 HE21 0.01 -0.01 0.09 -0.04 6.97 7.01 1dzbB1 GLN 5 HE22 0.01 0.19 -0.03 -0.04 7.69 7.82 1dzbB1 GLN 6 H 0.01 0.16 0.22 -0.55 8.47 8.31 1dzbB1 GLN 6 HA 0.01 0.23 0.78 -0.75 4.36 4.63 1dzbB1 GLN 6 HB2 0.02 0.01 0.08 -0.04 2.15 2.22 1dzbB1 GLN 6 HB3 0.05 0.13 -0.00 -0.04 2.02 2.16 1dzbB1 GLN 6 HG2 -0.07 0.08 -0.06 -0.04 2.40 2.31 1dzbB1 GLN 6 HG3 -0.04 -0.10 -0.11 -0.04 2.39 2.10 1dzbB1 GLN 6 HE21 0.10 0.55 0.12 -0.04 6.97 7.69 1dzbB1 GLN 6 HE22 0.17 0.06 -0.08 -0.04 7.69 7.79 1dzbB1 SER 7 H 0.06 0.32 0.30 -0.55 8.46 8.59 1dzbB1 SER 7 HA 0.02 0.08 0.44 -0.75 4.49 4.27 1dzbB1 SER 7 HB2 0.03 -0.06 0.18 -0.04 3.95 4.06 1dzbB1 SER 7 HB3 0.03 0.00 0.18 -0.04 3.93 4.10 1dzbB1 GLY 8 H 0.02 0.02 0.16 -0.55 8.43 8.08 1dzbB1 GLY 8 HA2 0.01 0.03 0.27 -0.51 4.01 3.81 1dzbB1 GLY 8 HA3 0.01 -0.03 0.42 -0.51 4.01 3.91 1dzbB1 ALA 9 H 0.01 0.61 0.27 -0.55 8.40 8.74 1dzbB1 ALA 9 HA 0.02 0.08 0.36 -0.75 4.34 4.04 1dzbB1 ALA 9 HB3 0.01 0.00 0.18 -0.04 1.41 1.57 1dzbB1 GLU 10 H 0.02 0.72 0.37 -0.55 8.60 9.17 1dzbB1 GLU 10 HA 0.00 0.16 0.85 -0.75 4.29 4.55 1dzbB1 GLU 10 HB2 -0.00 -0.01 -0.02 -0.04 2.09 2.01 1dzbB1 GLU 10 HB3 -0.01 0.02 0.03 -0.04 1.99 2.00 1dzbB1 GLU 10 HG2 0.00 -0.05 -0.52 -0.04 2.34 1.73 1dzbB1 GLU 10 HG3 -0.01 -0.01 -0.16 -0.04 2.34 2.12 1dzbB1 LEU 11 H 0.00 0.29 0.16 -0.55 8.37 8.27 1dzbB1 LEU 11 HA 0.01 0.34 0.97 -0.75 4.35 4.91 1dzbB1 LEU 11 HB2 0.01 0.01 -0.08 -0.04 1.64 1.54 1dzbB1 LEU 11 HB3 0.00 -0.06 0.08 -0.04 1.64 1.62 1dzbB1 LEU 11 HG 0.00 0.10 -0.19 -0.04 1.64 1.51 1dzbB1 LEU 11 HD13 0.01 0.00 -0.07 -0.04 0.93 0.83 1dzbB1 LEU 11 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 1dzbB1 VAL 12 H 0.01 0.65 0.38 -0.55 8.24 8.72 1dzbB1 VAL 12 HA -0.01 0.18 0.85 -0.75 4.13 4.40 1dzbB1 VAL 12 HB -0.01 -0.03 0.13 -0.04 2.12 2.16 1dzbB1 VAL 12 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.72 1dzbB1 VAL 12 HG23 -0.01 -0.00 -0.31 -0.04 0.95 0.59 1dzbB1 LYS 13 H -0.01 0.08 0.16 -0.55 8.42 8.10 1dzbB1 LYS 13 HA -0.00 0.35 0.86 -0.75 4.32 4.78 1dzbB1 LYS 13 HB2 -0.01 -0.10 0.11 -0.04 1.87 1.83 1dzbB1 LYS 13 HB3 -0.00 0.14 0.07 -0.04 1.79 1.95 1dzbB1 LYS 13 HG2 -0.00 0.14 0.11 -0.04 1.46 1.67 1dzbB1 LYS 13 HG3 -0.00 -0.08 -0.04 -0.04 1.46 1.30 1dzbB1 LYS 13 HD2 -0.01 -0.06 0.03 -0.04 1.69 1.62 1dzbB1 LYS 13 HD3 -0.00 0.00 0.04 -0.04 1.68 1.67 1dzbB1 LYS 13 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1dzbB1 LYS 13 HE3 -0.00 -0.05 0.00 -0.04 2.99 2.90 1dzbB1 PRO 14 HA -0.00 0.14 0.27 -0.51 4.44 4.34 1dzbB1 PRO 14 HB2 -0.00 0.01 0.04 -0.04 2.28 2.29 1dzbB1 PRO 14 HB3 0.00 0.00 0.08 -0.04 2.02 2.06 1dzbB1 PRO 14 HG2 0.00 0.03 -0.03 -0.04 2.03 2.00 1dzbB1 PRO 14 HG3 0.00 -0.03 -0.16 -0.04 2.03 1.80 1dzbB1 PRO 14 HD2 -0.00 0.09 0.18 -0.04 3.68 3.90 1dzbB1 PRO 14 HD3 0.00 0.43 0.05 -0.04 3.65 4.09 1dzbB1 GLY 15 H -0.01 0.61 0.17 -0.55 8.43 8.65 1dzbB1 GLY 15 HA2 -0.02 -0.03 0.32 -0.51 4.01 3.78 1dzbB1 GLY 15 HA3 -0.01 0.15 0.55 -0.51 4.01 4.18 1dzbB1 ALA 16 H -0.02 0.54 -0.34 -0.55 8.40 8.03 1dzbB1 ALA 16 HA -0.03 0.10 0.60 -0.75 4.34 4.26 1dzbB1 ALA 16 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 1dzbB1 SER 17 H -0.04 0.22 0.25 -0.55 8.46 8.35 1dzbB1 SER 17 HA -0.06 0.25 1.09 -0.75 4.49 5.01 1dzbB1 SER 17 HB2 -0.06 -0.03 -0.01 -0.04 3.95 3.80 1dzbB1 SER 17 HB3 -0.06 0.09 0.19 -0.04 3.93 4.11 1dzbB1 VAL 18 H -0.10 0.60 0.33 -0.55 8.24 8.52 1dzbB1 VAL 18 HA -0.06 0.14 0.58 -0.75 4.13 4.03 1dzbB1 VAL 18 HB -0.07 -0.02 0.01 -0.04 2.12 2.00 1dzbB1 VAL 18 HG13 -0.05 0.00 -0.25 -0.04 0.97 0.63 1dzbB1 VAL 18 HG23 -0.15 0.00 -0.18 -0.04 0.95 0.59 1dzbB1 LYS 19 H -0.06 0.20 0.07 -0.55 8.42 8.08 1dzbB1 LYS 19 HA -0.12 0.32 1.08 -0.75 4.32 4.84 1dzbB1 LYS 19 HB2 -0.08 -0.02 -0.11 -0.04 1.87 1.63 1dzbB1 LYS 19 HB3 -0.03 -0.03 0.10 -0.04 1.79 1.79 1dzbB1 LYS 19 HG2 0.05 0.01 -0.25 -0.04 1.46 1.23 1dzbB1 LYS 19 HG3 -0.08 0.05 -0.14 -0.04 1.46 1.25 1dzbB1 LYS 19 HD2 -0.14 0.01 -0.10 -0.04 1.69 1.41 1dzbB1 LYS 19 HD3 -0.14 -0.02 -0.09 -0.04 1.68 1.38 1dzbB1 LYS 19 HE2 -0.61 0.00 -0.17 -0.04 2.99 2.17 1dzbB1 LYS 19 HE3 -0.27 0.00 -0.17 -0.04 2.99 2.51 1dzbB1 LEU 20 H -0.19 0.68 0.27 -0.55 8.37 8.59 1dzbB1 LEU 20 HA 0.01 0.07 0.63 -0.75 4.35 4.30 1dzbB1 LEU 20 HB2 -0.27 -0.06 0.02 -0.04 1.64 1.29 1dzbB1 LEU 20 HB3 0.09 0.04 0.01 -0.04 1.64 1.75 1dzbB1 LEU 20 HG -0.25 0.07 -0.09 -0.04 1.64 1.33 1dzbB1 LEU 20 HD13 -0.22 0.01 -0.11 -0.04 0.93 0.57 1dzbB1 LEU 20 HD23 -0.06 -0.00 -0.26 -0.04 0.89 0.53 1dzbB1 SER 21 H 0.08 0.11 0.26 -0.55 8.46 8.36 1dzbB1 SER 21 HA -0.13 0.37 1.13 -0.75 4.49 5.10 1dzbB1 SER 21 HB2 -0.30 0.01 0.04 -0.04 3.95 3.66 1dzbB1 SER 21 HB3 0.03 0.01 -0.09 -0.04 3.93 3.84 1dzbB1 CYS 22 H -0.16 0.46 0.19 -0.55 8.50 8.44 1dzbB1 CYS 22 HA -0.06 0.26 0.68 -0.75 4.58 4.71 1dzbB1 CYS 22 HB2 -0.22 0.02 -0.19 -0.04 2.97 2.54 1dzbB1 CYS 22 HB3 -0.04 0.01 0.03 -0.04 2.97 2.93 1dzbB1 THR 23 H -0.08 0.68 0.27 -0.55 8.28 8.60 1dzbB1 THR 23 HA -0.14 0.23 1.11 -0.75 4.39 4.84 1dzbB1 THR 23 HB -0.06 -0.02 0.16 -0.04 4.32 4.36 1dzbB1 THR 23 HG23 -0.08 0.05 -0.07 -0.04 1.22 1.09 1dzbB1 ALA 24 H -0.20 0.55 0.43 -0.55 8.40 8.63 1dzbB1 ALA 24 HA -0.21 0.25 1.03 -0.75 4.34 4.66 1dzbB1 ALA 24 HB3 -0.75 -0.04 0.01 -0.04 1.41 0.59 1dzbB1 SER 25 H -0.18 0.54 0.41 -0.55 8.46 8.69 1dzbB1 SER 25 HA -0.11 0.08 0.88 -0.75 4.49 4.59 1dzbB1 SER 25 HB2 -0.02 -0.00 0.08 -0.04 3.95 3.96 1dzbB1 SER 25 HB3 -0.05 -0.01 -0.18 -0.04 3.93 3.65 1dzbB1 GLY 26 H -0.01 0.12 0.11 -0.55 8.43 8.10 1dzbB1 GLY 26 HA2 0.08 0.01 0.31 -0.51 4.01 3.90 1dzbB1 GLY 26 HA3 0.16 0.22 0.73 -0.51 4.01 4.61 1dzbB1 PHE 27 H -0.14 0.25 -0.32 -0.55 8.34 7.58 1dzbB1 PHE 27 HA 0.00 0.15 0.64 -0.75 4.62 4.66 1dzbB1 PHE 27 HB2 -0.02 -0.03 -0.02 -0.04 3.15 3.04 1dzbB1 PHE 27 HB3 0.01 0.11 -0.16 -0.04 3.06 2.98 1dzbB1 PHE 27 HD2 0.00 0.05 -0.39 -0.04 7.28 6.90 1dzbB1 PHE 27 HE2 -0.01 -0.00 -0.19 -0.04 7.38 7.14 1dzbB1 PHE 27 HZ -0.04 -0.02 -0.17 -0.04 7.32 7.05 1dzbB1 ASN 28 H 0.15 0.18 0.08 -0.55 8.53 8.39 1dzbB1 ASN 28 HA -0.08 0.16 0.74 -0.75 4.76 4.83 1dzbB1 ASN 28 HB2 0.04 0.02 0.13 -0.04 2.88 3.03 1dzbB1 ASN 28 HB3 0.01 -0.06 0.05 -0.04 2.79 2.75 1dzbB1 ASN 28 HD21 0.01 0.04 -0.04 -0.04 7.03 7.00 1dzbB1 ASN 28 HD22 0.02 -0.01 -0.00 -0.04 7.74 7.71 1dzbB1 ILE 29 H -0.10 0.24 0.12 -0.55 8.25 7.96 1dzbB1 ILE 29 HA 0.13 0.13 0.27 -0.75 4.18 3.95 1dzbB1 ILE 29 HB -0.00 0.01 -0.07 -0.04 1.89 1.78 1dzbB1 ILE 29 HG12 -0.05 -0.02 0.01 -0.04 1.49 1.38 1dzbB1 ILE 29 HG13 -0.01 -0.01 -0.31 -0.04 1.21 0.84 1dzbB1 ILE 29 HG23 -0.18 0.05 -0.07 -0.04 0.93 0.69 1dzbB1 ILE 29 HD13 -0.04 0.02 -0.45 -0.04 0.88 0.37 1dzbB1 LYS 30 H 0.01 0.07 -0.32 -0.55 8.42 7.63 1dzbB1 LYS 30 HA 0.03 -0.01 0.26 -0.75 4.32 3.84 1dzbB1 LYS 30 HB2 0.02 0.06 -0.04 -0.04 1.87 1.87 1dzbB1 LYS 30 HB3 0.01 -0.00 0.02 -0.04 1.79 1.78 1dzbB1 LYS 30 HG2 0.02 -0.07 -0.10 -0.04 1.46 1.27 1dzbB1 LYS 30 HG3 0.01 0.07 -0.02 -0.04 1.46 1.48 1dzbB1 LYS 30 HD2 -0.00 -0.05 0.10 -0.04 1.69 1.70 1dzbB1 LYS 30 HD3 -0.02 -0.24 0.09 -0.04 1.68 1.48 1dzbB1 LYS 30 HE2 -0.02 0.22 0.16 -0.04 2.99 3.31 1dzbB1 LYS 30 HE3 -0.01 -0.05 0.05 -0.04 2.99 2.94 1dzbB1 ASP 31 H 0.07 0.37 -0.42 -0.55 8.40 7.87 1dzbB1 ASP 31 HA 0.03 0.11 0.61 -0.75 4.63 4.63 1dzbB1 ASP 31 HB2 0.05 0.06 0.04 -0.04 2.71 2.81 1dzbB1 ASP 31 HB3 -0.00 -0.01 0.16 -0.04 2.70 2.81 1dzbB1 THR 32 H 0.08 0.46 -0.39 -0.55 8.28 7.88 1dzbB1 THR 32 HA -0.01 0.18 0.89 -0.75 4.39 4.70 1dzbB1 THR 32 HB 0.02 -0.04 0.13 -0.04 4.32 4.39 1dzbB1 THR 32 HG23 0.15 0.02 -0.25 -0.04 1.22 1.10 1dzbB1 TYR 33 H 0.11 0.24 0.25 -0.55 8.29 8.34 1dzbB1 TYR 33 HA -0.08 0.21 1.00 -0.75 4.56 4.93 1dzbB1 TYR 33 HB2 0.01 -0.05 0.11 -0.04 3.06 3.09 1dzbB1 TYR 33 HB3 -0.27 0.02 -0.09 -0.04 2.98 2.60 1dzbB1 TYR 33 HD2 0.00 0.08 -0.18 -0.04 7.15 7.01 1dzbB1 TYR 33 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.74 1dzbB1 MET 34 H -0.14 0.65 0.34 -0.55 8.47 8.78 1dzbB1 MET 34 HA -0.15 0.24 0.98 -0.75 4.52 4.83 1dzbB1 MET 34 HB2 -0.09 -0.04 0.10 -0.04 2.15 2.08 1dzbB1 MET 34 HB3 -0.21 0.03 -0.02 -0.04 2.03 1.78 1dzbB1 MET 34 HG2 -0.01 -0.00 -0.30 -0.04 2.63 2.28 1dzbB1 MET 34 HG3 -0.05 -0.05 -0.13 -0.04 2.56 2.30 1dzbB1 MET 34 HE3 -0.19 -0.01 -0.14 -0.04 2.10 1.71 1dzbB1 HIS 35 H -0.38 0.68 0.39 -0.55 8.41 8.56 1dzbB1 HIS 35 HA -0.33 0.22 1.03 -0.75 4.63 4.78 1dzbB1 HIS 35 HB2 -1.17 0.07 0.09 -0.04 3.26 2.22 1dzbB1 HIS 35 HB3 -0.81 0.02 -0.05 -0.04 3.20 2.32 1dzbB1 HIS 35 HD2 -0.33 0.12 -0.03 -0.04 6.97 6.69 1dzbB1 HIS 35 HE1 0.38 -0.01 -0.13 -0.04 7.75 7.94 1dzbB1 TRP 36 H -0.28 0.61 0.40 -0.55 7.97 8.15 1dzbB1 TRP 36 HA -0.20 0.37 1.06 -0.75 4.62 5.09 1dzbB1 TRP 36 HB2 -0.32 -0.06 0.02 -0.04 3.23 2.83 1dzbB1 TRP 36 HB3 -0.15 0.03 -0.08 -0.04 3.23 2.98 1dzbB1 TRP 36 HD1 -0.27 -0.01 -0.32 -0.04 7.22 6.58 1dzbB1 TRP 36 HE1 -0.15 -0.05 -0.27 -0.04 10.20 9.70 1dzbB1 TRP 36 HE3 0.00 0.08 -0.22 -0.04 7.59 7.41 1dzbB1 TRP 36 HZ2 -0.14 0.07 -0.58 -0.04 7.44 6.74 1dzbB1 TRP 36 HZ3 -0.01 0.03 -0.32 -0.04 7.13 6.80 1dzbB1 TRP 36 HH2 -0.08 0.01 -0.48 -0.04 7.19 6.60 1dzbB1 VAL 37 H 0.19 0.74 0.32 -0.55 8.24 8.93 1dzbB1 VAL 37 HA 0.14 0.22 0.97 -0.75 4.13 4.70 1dzbB1 VAL 37 HB 0.30 -0.04 0.02 -0.04 2.12 2.36 1dzbB1 VAL 37 HG13 0.24 0.03 -0.16 -0.04 0.97 1.03 1dzbB1 VAL 37 HG23 0.21 -0.03 -0.36 -0.04 0.95 0.73 1dzbB1 LYS 38 H 0.04 0.51 0.31 -0.55 8.42 8.73 1dzbB1 LYS 38 HA -0.27 0.19 0.94 -0.75 4.32 4.42 1dzbB1 LYS 38 HB2 -0.06 -0.05 -0.01 -0.04 1.87 1.71 1dzbB1 LYS 38 HB3 0.05 -0.03 0.04 -0.04 1.79 1.81 1dzbB1 LYS 38 HG2 -0.14 -0.02 -0.27 -0.04 1.46 1.00 1dzbB1 LYS 38 HG3 -0.58 0.02 -0.11 -0.04 1.46 0.76 1dzbB1 LYS 38 HD2 0.44 -0.04 -0.12 -0.04 1.69 1.93 1dzbB1 LYS 38 HD3 0.34 -0.04 -0.14 -0.04 1.68 1.80 1dzbB1 LYS 38 HE2 0.08 -0.00 -0.10 -0.04 2.99 2.93 1dzbB1 LYS 38 HE3 0.15 0.03 -0.16 -0.04 2.99 2.97 1dzbB1 GLN 39 H -0.26 0.38 0.10 -0.55 8.47 8.14 1dzbB1 GLN 39 HA -0.05 0.32 0.71 -0.75 4.36 4.59 1dzbB1 GLN 39 HB2 0.02 -0.06 -0.24 -0.04 2.15 1.84 1dzbB1 GLN 39 HB3 0.02 -0.08 0.06 -0.04 2.02 1.98 1dzbB1 GLN 39 HG2 -0.01 -0.01 -0.29 -0.04 2.40 2.06 1dzbB1 GLN 39 HG3 -0.06 0.16 -0.29 -0.04 2.39 2.16 1dzbB1 GLN 39 HE21 -0.03 -0.08 -0.12 -0.04 6.97 6.71 1dzbB1 GLN 39 HE22 -0.02 0.21 -0.03 -0.04 7.69 7.81 1dzbB1 ARG 40 H -0.01 0.17 0.01 -0.55 8.46 8.08 1dzbB1 ARG 40 HA -0.03 0.21 0.68 -0.75 4.34 4.44 1dzbB1 ARG 40 HB2 0.03 -0.08 0.08 -0.04 1.90 1.89 1dzbB1 ARG 40 HB3 0.02 0.07 -0.10 -0.04 1.80 1.75 1dzbB1 ARG 40 HG2 0.02 0.28 0.12 -0.04 1.67 2.05 1dzbB1 ARG 40 HG3 0.03 -0.06 0.02 -0.04 1.67 1.61 1dzbB1 ARG 40 HD2 0.04 -0.06 0.03 -0.04 3.22 3.18 1dzbB1 ARG 40 HD3 0.04 0.09 0.09 -0.04 3.22 3.40 1dzbB1 PRO 41 HA 0.01 -0.03 0.32 -0.51 4.44 4.23 1dzbB1 PRO 41 HB2 0.01 0.02 0.07 -0.04 2.28 2.34 1dzbB1 PRO 41 HB3 0.01 0.00 0.06 -0.04 2.02 2.05 1dzbB1 PRO 41 HG2 0.01 0.02 0.02 -0.04 2.03 2.03 1dzbB1 PRO 41 HG3 -0.00 0.01 0.00 -0.04 2.03 2.00 1dzbB1 PRO 41 HD2 0.01 0.13 0.14 -0.04 3.68 3.92 1dzbB1 PRO 41 HD3 -0.01 0.20 0.11 -0.04 3.65 3.91 1dzbB1 GLU 42 H 0.02 0.09 0.16 -0.55 8.60 8.33 1dzbB1 GLU 42 HA 0.03 -0.03 0.33 -0.75 4.29 3.87 1dzbB1 GLU 42 HB2 0.03 0.10 0.19 -0.04 2.09 2.37 1dzbB1 GLU 42 HB3 0.03 -0.04 0.19 -0.04 1.99 2.13 1dzbB1 GLU 42 HG2 0.02 0.02 -0.38 -0.04 2.34 1.97 1dzbB1 GLU 42 HG3 0.02 -0.02 -0.04 -0.04 2.34 2.26 1dzbB1 GLN 43 H 0.03 0.55 -0.21 -0.55 8.47 8.30 1dzbB1 GLN 43 HA 0.07 0.18 0.92 -0.75 4.36 4.77 1dzbB1 GLN 43 HB2 0.04 0.08 -0.23 -0.04 2.15 2.00 1dzbB1 GLN 43 HB3 0.05 -0.03 0.03 -0.04 2.02 2.02 1dzbB1 GLN 43 HG2 0.06 0.08 0.15 -0.04 2.40 2.65 1dzbB1 GLN 43 HG3 0.05 -0.02 -0.01 -0.04 2.39 2.37 1dzbB1 GLN 43 HE21 0.07 -0.02 0.04 -0.04 6.97 7.02 1dzbB1 GLN 43 HE22 0.06 -0.00 0.02 -0.04 7.69 7.73 1dzbB1 GLY 44 H 0.10 0.07 0.13 -0.55 8.43 8.18 1dzbB1 GLY 44 HA2 0.15 0.09 0.43 -0.51 4.01 4.16 1dzbB1 GLY 44 HA3 0.16 0.09 0.32 -0.51 4.01 4.06 1dzbB1 LEU 45 H -0.67 0.09 0.09 -0.55 8.37 7.34 1dzbB1 LEU 45 HA -0.30 0.22 0.63 -0.75 4.35 4.14 1dzbB1 LEU 45 HB2 -1.44 -0.01 0.08 -0.04 1.64 0.23 1dzbB1 LEU 45 HB3 -1.55 -0.04 -0.09 -0.04 1.64 -0.08 1dzbB1 LEU 45 HG -1.37 -0.00 -0.03 -0.04 1.64 0.20 1dzbB1 LEU 45 HD13 -0.91 -0.01 -0.14 -0.04 0.93 -0.17 1dzbB1 LEU 45 HD23 -0.40 0.02 -0.14 -0.04 0.89 0.33 1dzbB1 GLU 46 H 0.02 0.64 0.36 -0.55 8.60 9.08 1dzbB1 GLU 46 HA 0.40 0.11 0.87 -0.75 4.29 4.92 1dzbB1 GLU 46 HB2 0.25 -0.11 0.04 -0.04 2.09 2.24 1dzbB1 GLU 46 HB3 0.43 0.01 0.01 -0.04 1.99 2.40 1dzbB1 GLU 46 HG2 0.21 0.04 -0.17 -0.04 2.34 2.38 1dzbB1 GLU 46 HG3 0.12 0.15 -0.24 -0.04 2.34 2.33 1dzbB1 TRP 47 H 0.71 0.14 0.10 -0.55 7.97 8.37 1dzbB1 TRP 47 HA 0.37 0.13 0.61 -0.75 4.62 4.97 1dzbB1 TRP 47 HB2 0.35 -0.03 -0.07 -0.04 3.23 3.43 1dzbB1 TRP 47 HB3 0.26 0.13 0.07 -0.04 3.23 3.65 1dzbB1 TRP 47 HD1 0.36 0.02 -0.11 -0.04 7.22 7.44 1dzbB1 TRP 47 HE1 0.66 -0.00 -0.13 -0.04 10.20 10.69 1dzbB1 TRP 47 HE3 0.14 0.12 -0.19 -0.04 7.59 7.62 1dzbB1 TRP 47 HZ2 -0.33 0.03 -0.20 -0.04 7.44 6.90 1dzbB1 TRP 47 HZ3 0.02 0.06 -0.39 -0.04 7.13 6.78 1dzbB1 TRP 47 HH2 -0.22 0.01 -0.22 -0.04 7.19 6.72 1dzbB1 ILE 48 H -0.34 0.75 0.44 -0.55 8.25 8.55 1dzbB1 ILE 48 HA -0.44 0.12 0.75 -0.75 4.18 3.86 1dzbB1 ILE 48 HB -1.27 -0.02 0.06 -0.04 1.89 0.62 1dzbB1 ILE 48 HG12 -0.13 -0.04 -0.18 -0.04 1.49 1.09 1dzbB1 ILE 48 HG13 -0.37 0.06 -0.14 -0.04 1.21 0.71 1dzbB1 ILE 48 HG23 -0.49 0.01 -0.21 -0.04 0.93 0.19 1dzbB1 ILE 48 HD13 -0.17 -0.01 -0.19 -0.04 0.88 0.46 1dzbB1 GLY 49 H -1.29 0.28 0.31 -0.55 8.43 7.18 1dzbB1 GLY 49 HA2 -2.19 -0.01 0.39 -0.51 4.01 1.69 1dzbB1 GLY 49 HA3 -0.91 0.15 0.66 -0.51 4.01 3.40 1dzbB1 ARG 50 H -0.68 0.70 0.47 -0.55 8.46 8.40 1dzbB1 ARG 50 HA -0.42 0.24 1.02 -0.75 4.34 4.43 1dzbB1 ARG 50 HB2 -0.60 0.05 -0.10 -0.04 1.90 1.21 1dzbB1 ARG 50 HB3 -0.63 -0.04 -0.12 -0.04 1.80 0.97 1dzbB1 ARG 50 HG2 0.05 -0.01 -0.15 -0.04 1.67 1.51 1dzbB1 ARG 50 HG3 -0.09 -0.05 0.03 -0.04 1.67 1.52 1dzbB1 ARG 50 HD2 -0.38 -0.06 -0.44 -0.04 3.22 2.29 1dzbB1 ARG 50 HD3 -0.63 0.05 -0.38 -0.04 3.22 2.22 1dzbB1 ILE 51 H -0.29 0.68 0.37 -0.55 8.25 8.46 1dzbB1 ILE 51 HA -0.27 0.32 0.88 -0.75 4.18 4.36 1dzbB1 ILE 51 HB -0.14 -0.04 -0.23 -0.04 1.89 1.45 1dzbB1 ILE 51 HG12 -0.09 0.14 -0.30 -0.04 1.49 1.19 1dzbB1 ILE 51 HG13 -0.04 -0.13 -0.39 -0.04 1.21 0.60 1dzbB1 ILE 51 HG23 -0.04 0.00 -0.18 -0.04 0.93 0.67 1dzbB1 ILE 51 HD13 -0.11 0.06 -0.50 -0.04 0.88 0.29 1dzbB1 ASP 52 H -0.26 0.75 0.16 -0.55 8.40 8.50 1dzbB1 ASP 52 HA -0.12 0.28 0.94 -0.75 4.63 4.98 1dzbB1 ASP 52 HB2 -0.54 0.06 0.12 -0.04 2.71 2.30 1dzbB1 ASP 52 HB3 -0.18 -0.11 0.28 -0.04 2.70 2.64 1dzbB1 PRO 53 HA -0.02 0.06 0.26 -0.51 4.44 4.24 1dzbB1 PRO 53 HB2 0.01 0.00 -0.38 -0.04 2.28 1.88 1dzbB1 PRO 53 HB3 0.00 -0.07 -0.18 -0.04 2.02 1.73 1dzbB1 PRO 53 HG2 0.02 0.13 -0.24 -0.04 2.03 1.89 1dzbB1 PRO 53 HG3 -0.01 -0.01 -0.17 -0.04 2.03 1.80 1dzbB1 PRO 53 HD2 0.05 0.48 0.16 -0.04 3.68 4.33 1dzbB1 PRO 53 HD3 -0.02 0.25 0.05 -0.04 3.65 3.89 1dzbB1 ALA 54 H 0.02 0.24 -0.22 -0.55 8.40 7.90 1dzbB1 ALA 54 HA 0.01 0.02 0.47 -0.75 4.34 4.08 1dzbB1 ALA 54 HB3 0.03 0.07 0.09 -0.04 1.41 1.55 1dzbB1 ASN 55 H -0.02 0.12 -0.15 -0.55 8.53 7.94 1dzbB1 ASN 55 HA -0.01 0.19 0.72 -0.75 4.76 4.91 1dzbB1 ASN 55 HB2 -0.01 0.01 0.14 -0.04 2.88 2.98 1dzbB1 ASN 55 HB3 0.00 0.04 -0.04 -0.04 2.79 2.75 1dzbB1 ASN 55 HD21 0.01 0.01 -0.00 -0.04 7.03 7.00 1dzbB1 ASN 55 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 1dzbB1 GLY 56 H -0.03 0.26 0.03 -0.55 8.43 8.14 1dzbB1 GLY 56 HA2 -0.04 -0.04 0.21 -0.51 4.01 3.64 1dzbB1 GLY 56 HA3 -0.03 0.08 0.62 -0.51 4.01 4.17 1dzbB1 ASN 57 H -0.08 -0.00 -0.12 -0.55 8.53 7.78 1dzbB1 ASN 57 HA -0.06 0.10 0.10 -0.75 4.76 4.14 1dzbB1 ASN 57 HB2 -0.12 -0.07 0.09 -0.04 2.88 2.75 1dzbB1 ASN 57 HB3 -0.08 0.08 0.02 -0.04 2.79 2.77 1dzbB1 ASN 57 HD21 -0.01 0.01 -0.00 -0.04 7.03 6.99 1dzbB1 ASN 57 HD22 -0.04 -0.01 -0.00 -0.04 7.74 7.65 1dzbB1 THR 58 H -0.08 0.17 0.26 -0.55 8.28 8.09 1dzbB1 THR 58 HA -0.27 0.27 1.32 -0.75 4.39 4.96 1dzbB1 THR 58 HB -0.55 0.04 0.07 -0.04 4.32 3.84 1dzbB1 THR 58 HG23 -0.13 0.06 -0.03 -0.04 1.22 1.08 1dzbB1 LYS 59 H -0.38 0.64 0.38 -0.55 8.42 8.51 1dzbB1 LYS 59 HA -0.03 0.21 0.77 -0.75 4.32 4.52 1dzbB1 LYS 59 HB2 -0.04 -0.03 -0.03 -0.04 1.87 1.73 1dzbB1 LYS 59 HB3 0.19 -0.06 0.03 -0.04 1.79 1.91 1dzbB1 LYS 59 HG2 0.05 -0.03 0.00 -0.04 1.46 1.45 1dzbB1 LYS 59 HG3 0.14 0.04 0.04 -0.04 1.46 1.64 1dzbB1 LYS 59 HD2 0.03 0.25 0.37 -0.04 1.69 2.30 1dzbB1 LYS 59 HD3 0.05 -0.03 0.08 -0.04 1.68 1.75 1dzbB1 LYS 59 HE2 0.10 0.00 0.08 -0.04 2.99 3.14 1dzbB1 LYS 59 HE3 0.16 0.10 0.16 -0.04 2.99 3.37 1dzbB1 TYR 60 H 0.20 0.24 0.17 -0.55 8.29 8.34 1dzbB1 TYR 60 HA -0.29 0.16 1.03 -0.75 4.56 4.71 1dzbB1 TYR 60 HB2 0.04 -0.07 -0.16 -0.04 3.06 2.82 1dzbB1 TYR 60 HB3 0.03 0.20 0.12 -0.04 2.98 3.28 1dzbB1 TYR 60 HD2 -0.10 0.05 -0.10 -0.04 7.15 6.97 1dzbB1 TYR 60 HE2 -0.12 -0.03 -0.13 -0.04 6.85 6.53 1dzbB1 ASP 61 H 0.25 0.58 0.21 -0.55 8.40 8.89 1dzbB1 ASP 61 HA 0.37 0.15 0.71 -0.75 4.63 5.11 1dzbB1 ASP 61 HB2 0.60 0.12 0.17 -0.04 2.71 3.55 1dzbB1 ASP 61 HB3 0.57 -0.04 0.26 -0.04 2.70 3.45 1dzbB1 PRO 62 HA 0.08 0.04 0.39 -0.51 4.44 4.43 1dzbB1 PRO 62 HB2 0.06 0.02 0.11 -0.04 2.28 2.44 1dzbB1 PRO 62 HB3 0.05 0.04 0.14 -0.04 2.02 2.21 1dzbB1 PRO 62 HG2 0.10 0.06 0.15 -0.04 2.03 2.30 1dzbB1 PRO 62 HG3 0.12 0.06 0.13 -0.04 2.03 2.31 1dzbB1 PRO 62 HD2 0.16 0.10 0.27 -0.04 3.68 4.16 1dzbB1 PRO 62 HD3 0.22 0.24 0.42 -0.04 3.65 4.49 1dzbB1 LYS 63 H 0.07 0.08 -0.24 -0.55 8.42 7.77 1dzbB1 LYS 63 HA -0.09 0.05 0.41 -0.75 4.32 3.94 1dzbB1 LYS 63 HB2 -0.06 -0.01 0.11 -0.04 1.87 1.87 1dzbB1 LYS 63 HB3 -0.06 -0.05 0.05 -0.04 1.79 1.68 1dzbB1 LYS 63 HG2 -1.05 0.03 -0.17 -0.04 1.46 0.23 1dzbB1 LYS 63 HG3 -0.29 -0.00 0.07 -0.04 1.46 1.19 1dzbB1 LYS 63 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.67 1dzbB1 LYS 63 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1dzbB1 LYS 63 HE2 0.08 0.01 0.06 -0.04 2.99 3.10 1dzbB1 LYS 63 HE3 -0.27 0.01 -0.06 -0.04 2.99 2.63 1dzbB1 PHE 64 H 0.19 0.38 -0.12 -0.55 8.34 8.23 1dzbB1 PHE 64 HA -0.03 0.14 0.62 -0.75 4.62 4.60 1dzbB1 PHE 64 HB2 0.05 0.17 0.20 -0.04 3.15 3.52 1dzbB1 PHE 64 HB3 -0.02 -0.09 0.10 -0.04 3.06 3.01 1dzbB1 PHE 64 HD2 0.08 0.01 0.04 -0.04 7.28 7.36 1dzbB1 PHE 64 HE2 0.14 0.03 -0.12 -0.04 7.38 7.39 1dzbB1 PHE 64 HZ 0.11 0.02 -0.16 -0.04 7.32 7.24 1dzbB1 GLN 65 H -0.03 0.26 -0.19 -0.55 8.47 7.97 1dzbB1 GLN 65 HA -0.54 0.01 0.50 -0.75 4.36 3.58 1dzbB1 GLN 65 HB2 -0.19 -0.03 0.03 -0.04 2.15 1.92 1dzbB1 GLN 65 HB3 -0.08 0.13 0.16 -0.04 2.02 2.19 1dzbB1 GLN 65 HG2 -0.11 0.00 -0.06 -0.04 2.40 2.19 1dzbB1 GLN 65 HG3 -0.31 -0.02 0.02 -0.04 2.39 2.03 1dzbB1 GLN 65 HE21 0.09 -0.01 0.00 -0.04 6.97 7.01 1dzbB1 GLN 65 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.61 1dzbB1 GLY 66 H -0.28 0.21 0.17 -0.55 8.43 7.99 1dzbB1 GLY 66 HA2 -0.12 -0.05 0.29 -0.51 4.01 3.62 1dzbB1 GLY 66 HA3 -0.10 0.18 0.66 -0.51 4.01 4.24 1dzbB1 LYS 67 H -0.09 0.42 -0.30 -0.55 8.42 7.89 1dzbB1 LYS 67 HA -0.05 0.14 0.79 -0.75 4.32 4.45 1dzbB1 LYS 67 HB2 0.01 0.12 0.13 -0.04 1.87 2.08 1dzbB1 LYS 67 HB3 0.03 -0.08 -0.10 -0.04 1.79 1.59 1dzbB1 LYS 67 HG2 -0.03 0.03 0.01 -0.04 1.46 1.43 1dzbB1 LYS 67 HG3 -0.05 0.05 -0.06 -0.04 1.46 1.36 1dzbB1 LYS 67 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.58 1dzbB1 LYS 67 HD3 -0.04 -0.04 -0.01 -0.04 1.68 1.55 1dzbB1 LYS 67 HE2 -0.16 0.16 0.02 -0.04 2.99 2.97 1dzbB1 LYS 67 HE3 -0.05 -0.04 -0.02 -0.04 2.99 2.84 1dzbB1 ALA 68 H -0.06 0.68 0.28 -0.55 8.40 8.76 1dzbB1 ALA 68 HA -0.12 0.37 1.04 -0.75 4.34 4.88 1dzbB1 ALA 68 HB3 -0.01 -0.02 -0.00 -0.04 1.41 1.33 1dzbB1 THR 69 H -0.16 0.57 0.23 -0.55 8.28 8.37 1dzbB1 THR 69 HA 0.01 0.14 0.97 -0.75 4.39 4.76 1dzbB1 THR 69 HB -0.11 -0.05 0.06 -0.04 4.32 4.18 1dzbB1 THR 69 HG23 -0.03 0.01 -0.20 -0.04 1.22 0.96 1dzbB1 ILE 70 H 0.13 0.18 0.10 -0.55 8.25 8.12 1dzbB1 ILE 70 HA -0.23 0.39 0.81 -0.75 4.18 4.40 1dzbB1 ILE 70 HB -0.17 -0.01 -0.01 -0.04 1.89 1.65 1dzbB1 ILE 70 HG12 -0.49 0.04 -0.21 -0.04 1.49 0.79 1dzbB1 ILE 70 HG13 -0.07 -0.07 -0.23 -0.04 1.21 0.81 1dzbB1 ILE 70 HG23 0.01 0.01 -0.17 -0.04 0.93 0.74 1dzbB1 ILE 70 HD13 -0.33 0.01 -0.28 -0.04 0.88 0.25 1dzbB1 THR 71 H 0.02 0.48 0.33 -0.55 8.28 8.56 1dzbB1 THR 71 HA -0.00 0.23 0.88 -0.75 4.39 4.75 1dzbB1 THR 71 HB -0.01 -0.02 0.07 -0.04 4.32 4.32 1dzbB1 THR 71 HG23 -0.06 0.01 -0.20 -0.04 1.22 0.93 1dzbB1 ALA 72 H 0.05 0.29 0.19 -0.55 8.40 8.38 1dzbB1 ALA 72 HA 0.20 0.25 0.89 -0.75 4.34 4.93 1dzbB1 ALA 72 HB3 0.04 0.00 -0.16 -0.04 1.41 1.25 1dzbB1 ASP 73 H 0.10 0.63 0.15 -0.55 8.40 8.73 1dzbB1 ASP 73 HA 0.05 0.16 0.88 -0.75 4.63 4.97 1dzbB1 ASP 73 HB2 0.16 0.11 -0.14 -0.04 2.71 2.80 1dzbB1 ASP 73 HB3 0.19 0.04 0.14 -0.04 2.70 3.03 1dzbB1 THR 74 H 0.02 0.29 0.11 -0.55 8.28 8.15 1dzbB1 THR 74 HA -0.00 0.05 0.35 -0.75 4.39 4.04 1dzbB1 THR 74 HB 0.00 -0.01 0.10 -0.04 4.32 4.37 1dzbB1 THR 74 HG23 0.01 0.02 -0.17 -0.04 1.22 1.03 1dzbB1 SER 75 H 0.01 0.04 -0.18 -0.55 8.46 7.78 1dzbB1 SER 75 HA -0.00 0.17 0.46 -0.75 4.49 4.35 1dzbB1 SER 75 HB2 0.00 0.07 0.04 -0.04 3.95 4.02 1dzbB1 SER 75 HB3 0.00 0.01 0.07 -0.04 3.93 3.97 1dzbB1 SER 76 H 0.02 -0.01 -0.10 -0.55 8.46 7.83 1dzbB1 SER 76 HA -0.00 0.16 0.55 -0.75 4.49 4.43 1dzbB1 SER 76 HB2 0.03 0.01 0.06 -0.04 3.95 4.01 1dzbB1 SER 76 HB3 0.05 -0.06 0.09 -0.04 3.93 3.96 1dzbB1 ASN 77 H -0.02 0.05 -0.52 -0.55 8.53 7.49 1dzbB1 ASN 77 HA -0.06 -0.10 0.31 -0.75 4.76 4.16 1dzbB1 ASN 77 HB2 -0.07 0.05 -0.22 -0.04 2.88 2.59 1dzbB1 ASN 77 HB3 -0.11 0.16 0.31 -0.04 2.79 3.11 1dzbB1 ASN 77 HD21 -0.25 0.39 0.28 -0.04 7.03 7.40 1dzbB1 ASN 77 HD22 -0.18 0.26 0.12 -0.04 7.74 7.90 1dzbB1 THR 78 H -0.03 0.29 -0.08 -0.55 8.28 7.90 1dzbB1 THR 78 HA -0.15 0.35 1.09 -0.75 4.39 4.92 1dzbB1 THR 78 HB -0.12 -0.11 -0.06 -0.04 4.32 3.99 1dzbB1 THR 78 HG23 -0.54 0.00 -0.26 -0.04 1.22 0.38 1dzbB1 ALA 79 H -0.15 0.65 0.33 -0.55 8.40 8.68 1dzbB1 ALA 79 HA 0.03 0.15 1.09 -0.75 4.34 4.85 1dzbB1 ALA 79 HB3 0.11 0.00 0.06 -0.04 1.41 1.54 1dzbB1 TYR 80 H 0.22 0.73 0.34 -0.55 8.29 9.03 1dzbB1 TYR 80 HA 0.08 0.34 1.15 -0.75 4.56 5.38 1dzbB1 TYR 80 HB2 -0.09 -0.12 -0.14 -0.04 3.06 2.66 1dzbB1 TYR 80 HB3 -0.13 0.03 -0.14 -0.04 2.98 2.69 1dzbB1 TYR 80 HD2 -0.02 0.05 -0.31 -0.04 7.15 6.82 1dzbB1 TYR 80 HE2 -0.01 -0.03 -0.19 -0.04 6.85 6.59 1dzbB1 LEU 81 H -0.32 0.54 0.15 -0.55 8.37 8.20 1dzbB1 LEU 81 HA -0.66 0.25 0.83 -0.75 4.35 4.01 1dzbB1 LEU 81 HB2 -2.69 -0.02 -0.27 -0.04 1.64 -1.37 1dzbB1 LEU 81 HB3 -1.06 -0.07 0.01 -0.04 1.64 0.48 1dzbB1 LEU 81 HG -0.74 -0.01 -0.19 -0.04 1.64 0.66 1dzbB1 LEU 81 HD13 -0.40 0.01 -0.36 -0.04 0.93 0.15 1dzbB1 LEU 81 HD23 -0.65 -0.01 -0.25 -0.04 0.89 -0.06 1dzbB1 GLN 82 H -0.25 0.79 0.29 -0.55 8.47 8.75 1dzbB1 GLN 82 HA -0.18 0.20 1.08 -0.75 4.36 4.71 1dzbB1 GLN 82 HB2 -0.13 -0.06 0.04 -0.04 2.15 1.95 1dzbB1 GLN 82 HB3 -0.14 0.01 0.16 -0.04 2.02 2.01 1dzbB1 GLN 82 HG2 -0.10 -0.05 -0.10 -0.04 2.40 2.10 1dzbB1 GLN 82 HG3 -0.12 0.08 -0.37 -0.04 2.39 1.94 1dzbB1 GLN 82 HE21 -0.08 -0.17 -0.18 -0.04 6.97 6.49 1dzbB1 GLN 82 HE22 -0.10 0.33 0.00 -0.04 7.69 7.88 1dzbB1 LEU 83 H -0.18 0.74 0.40 -0.55 8.37 8.77 1dzbB1 LEU 83 HA -0.15 0.32 1.02 -0.75 4.35 4.79 1dzbB1 LEU 83 HB2 -0.21 -0.08 0.09 -0.04 1.64 1.40 1dzbB1 LEU 83 HB3 -0.13 0.03 -0.07 -0.04 1.64 1.43 1dzbB1 LEU 83 HG -0.38 0.03 -0.10 -0.04 1.64 1.15 1dzbB1 LEU 83 HD13 -0.19 0.01 -0.10 -0.04 0.93 0.61 1dzbB1 LEU 83 HD23 -0.60 -0.02 -0.22 -0.04 0.89 0.01 1dzbB1 SER 84 H -0.07 0.45 0.23 -0.55 8.46 8.52 1dzbB1 SER 84 HA -0.06 0.15 1.13 -0.75 4.49 4.96 1dzbB1 SER 84 HB2 -0.05 -0.01 -0.04 -0.04 3.95 3.81 1dzbB1 SER 84 HB3 -0.06 -0.04 -0.04 -0.04 3.93 3.75 1dzbB1 SER 85 H -0.04 0.19 0.05 -0.55 8.46 8.11 1dzbB1 SER 85 HA -0.02 0.04 0.31 -0.75 4.49 4.06 1dzbB1 SER 85 HB2 -0.03 0.12 0.08 -0.04 3.95 4.08 1dzbB1 SER 85 HB3 -0.02 -0.04 0.16 -0.04 3.93 3.98 1dzbB1 LEU 86 H -0.02 0.44 -0.19 -0.55 8.37 8.05 1dzbB1 LEU 86 HA -0.00 0.11 0.21 -0.75 4.35 3.91 1dzbB1 LEU 86 HB2 -0.01 -0.05 -0.12 -0.04 1.64 1.42 1dzbB1 LEU 86 HB3 0.00 0.01 -0.19 -0.04 1.64 1.43 1dzbB1 LEU 86 HG -0.04 0.10 -0.35 -0.04 1.64 1.30 1dzbB1 LEU 86 HD13 -0.05 -0.03 -0.40 -0.04 0.93 0.41 1dzbB1 LEU 86 HD23 -0.04 0.01 -0.24 -0.04 0.89 0.59 1dzbB1 THR 87 H 0.02 0.22 0.15 -0.55 8.28 8.12 1dzbB1 THR 87 HA 0.01 0.19 0.83 -0.75 4.39 4.66 1dzbB1 THR 87 HB 0.01 -0.03 0.16 -0.04 4.32 4.41 1dzbB1 THR 87 HG23 -0.00 0.07 -0.10 -0.04 1.22 1.15 1dzbB1 SER 88 H 0.01 0.20 0.13 -0.55 8.46 8.25 1dzbB1 SER 88 HA 0.03 0.13 0.44 -0.75 4.49 4.34 1dzbB1 SER 88 HB2 0.02 -0.02 0.17 -0.04 3.95 4.07 1dzbB1 SER 88 HB3 0.02 0.07 0.12 -0.04 3.93 4.10 1dzbB1 GLU 89 H 0.02 0.05 -0.21 -0.55 8.60 7.91 1dzbB1 GLU 89 HA 0.04 0.14 0.43 -0.75 4.29 4.14 1dzbB1 GLU 89 HB2 0.02 -0.01 -0.02 -0.04 2.09 2.05 1dzbB1 GLU 89 HB3 0.03 0.05 0.15 -0.04 1.99 2.18 1dzbB1 GLU 89 HG2 0.02 0.04 0.03 -0.04 2.34 2.39 1dzbB1 GLU 89 HG3 0.02 -0.10 0.04 -0.04 2.34 2.26 1dzbB1 ASP 90 H 0.06 0.46 -0.57 -0.55 8.40 7.79 1dzbB1 ASP 90 HA 0.17 0.16 0.70 -0.75 4.63 4.90 1dzbB1 ASP 90 HB2 0.07 0.11 0.02 -0.04 2.71 2.87 1dzbB1 ASP 90 HB3 0.13 -0.03 0.01 -0.04 2.70 2.77 1dzbB1 THR 91 H 0.06 0.34 -0.06 -0.55 8.28 8.07 1dzbB1 THR 91 HA 0.09 0.19 0.62 -0.75 4.39 4.53 1dzbB1 THR 91 HB 0.04 0.20 0.33 -0.04 4.32 4.84 1dzbB1 THR 91 HG23 0.03 -0.00 0.08 -0.04 1.22 1.28 1dzbB1 ALA 92 H 0.08 0.59 0.45 -0.55 8.40 8.97 1dzbB1 ALA 92 HA -0.07 0.05 0.40 -0.75 4.34 3.96 1dzbB1 ALA 92 HB3 -0.31 0.03 -0.27 -0.04 1.41 0.81 1dzbB1 VAL 93 H -0.20 0.60 0.26 -0.55 8.24 8.34 1dzbB1 VAL 93 HA -0.11 0.13 0.78 -0.75 4.13 4.17 1dzbB1 VAL 93 HB -0.15 0.04 0.10 -0.04 2.12 2.06 1dzbB1 VAL 93 HG13 -0.64 -0.01 -0.29 -0.04 0.97 -0.01 1dzbB1 VAL 93 HG23 -0.07 -0.01 -0.08 -0.04 0.95 0.74 1dzbB1 TYR 94 H 0.05 0.72 0.30 -0.55 8.29 8.81 1dzbB1 TYR 94 HA 0.08 0.31 1.00 -0.75 4.56 5.19 1dzbB1 TYR 94 HB2 0.10 0.00 0.12 -0.04 3.06 3.24 1dzbB1 TYR 94 HB3 0.26 -0.03 -0.01 -0.04 2.98 3.15 1dzbB1 TYR 94 HD2 0.01 0.04 -0.12 -0.04 7.15 7.04 1dzbB1 TYR 94 HE2 0.01 0.05 -0.08 -0.04 6.85 6.78 1dzbB1 TYR 95 H 0.32 0.79 0.35 -0.55 8.29 9.19 1dzbB1 TYR 95 HA 0.07 0.12 1.09 -0.75 4.56 5.09 1dzbB1 TYR 95 HB2 0.30 -0.06 -0.03 -0.04 3.06 3.23 1dzbB1 TYR 95 HB3 0.35 0.09 -0.07 -0.04 2.98 3.31 1dzbB1 TYR 95 HD2 0.12 0.08 -0.20 -0.04 7.15 7.11 1dzbB1 TYR 95 HE2 -0.07 0.05 -0.23 -0.04 6.85 6.56 1dzbB1 CYS 96 H -0.16 0.09 0.18 -0.55 8.50 8.06 1dzbB1 CYS 96 HA -1.13 0.40 1.05 -0.75 4.58 4.15 1dzbB1 CYS 96 HB2 -1.22 0.05 0.02 -0.04 2.97 1.78 1dzbB1 CYS 96 HB3 -1.93 -0.00 -0.12 -0.04 2.97 0.87 1dzbB1 ALA 97 H -0.74 0.53 0.34 -0.55 8.40 7.98 1dzbB1 ALA 97 HA -0.45 0.16 0.79 -0.75 4.34 4.08 1dzbB1 ALA 97 HB3 -1.54 0.02 -0.16 -0.04 1.41 -0.31 1dzbB1 ARG 98 H -0.23 0.69 0.37 -0.55 8.46 8.74 1dzbB1 ARG 98 HA -0.10 0.22 0.92 -0.75 4.34 4.64 1dzbB1 ARG 98 HB2 -0.08 0.04 0.10 -0.04 1.90 1.92 1dzbB1 ARG 98 HB3 0.02 -0.03 0.08 -0.04 1.80 1.83 1dzbB1 ARG 98 HG2 -0.19 0.02 0.02 -0.04 1.67 1.48 1dzbB1 ARG 98 HG3 -0.02 -0.23 0.03 -0.04 1.67 1.41 1dzbB1 ARG 98 HD2 -0.06 0.00 -0.30 -0.04 3.22 2.82 1dzbB1 ARG 98 HD3 -0.18 -0.04 -0.15 -0.04 3.22 2.81 1dzbB1 TRP 99 H 0.08 0.30 0.09 -0.55 7.97 7.89 1dzbB1 TRP 99 HA -0.14 0.07 0.71 -0.75 4.62 4.51 1dzbB1 TRP 99 HB2 -0.41 0.01 -0.00 -0.04 3.23 2.78 1dzbB1 TRP 99 HB3 -0.35 -0.02 -0.13 -0.04 3.23 2.69 1dzbB1 TRP 99 HD1 -0.21 0.11 -0.09 -0.04 7.22 7.00 1dzbB1 TRP 99 HE1 -1.13 0.05 -0.24 -0.04 10.20 8.84 1dzbB1 TRP 99 HE3 -0.63 -0.01 -0.15 -0.04 7.59 6.75 1dzbB1 TRP 99 HZ2 -0.28 0.04 -0.24 -0.04 7.44 6.91 1dzbB1 TRP 99 HZ3 0.08 -0.02 -0.17 -0.04 7.13 6.99 1dzbB1 TRP 99 HH2 0.36 0.00 -0.22 -0.04 7.19 7.29 1dzbB1 ASP 100 H 0.05 0.31 -0.01 -0.55 8.40 8.20 1dzbB1 ASP 100 HA -0.28 0.10 0.62 -0.75 4.63 4.32 1dzbB1 ASP 100 HB2 -0.08 0.04 -0.42 -0.04 2.71 2.20 1dzbB1 ASP 100 HB3 0.04 0.02 -0.28 -0.04 2.70 2.44 1dzbB1 TRP 101 H -0.28 0.16 0.06 -0.55 7.97 7.36 1dzbB1 TRP 101 HA -0.54 -0.03 0.25 -0.75 4.62 3.54 1dzbB1 TRP 101 HB2 -0.01 0.04 0.09 -0.04 3.23 3.32 1dzbB1 TRP 101 HB3 -0.16 0.06 -0.03 -0.04 3.23 3.05 1dzbB1 TRP 101 HD1 -0.04 0.03 0.03 -0.04 7.22 7.21 1dzbB1 TRP 101 HE1 -0.03 0.04 -0.00 -0.04 10.20 10.16 1dzbB1 TRP 101 HE3 -0.34 -0.02 -0.02 -0.04 7.59 7.18 1dzbB1 TRP 101 HZ2 0.19 0.05 -0.02 -0.04 7.44 7.62 1dzbB1 TRP 101 HZ3 0.24 -0.29 0.04 -0.04 7.13 7.08 1dzbB1 TRP 101 HH2 0.59 0.00 -0.00 -0.04 7.19 7.74 1dzbB1 TYR 102 H -2.44 0.07 0.16 -0.55 8.29 5.52 1dzbB1 TYR 102 HA -0.45 -0.03 0.41 -0.75 4.56 3.74 1dzbB1 TYR 102 HB2 -0.13 0.13 0.04 -0.04 3.06 3.06 1dzbB1 TYR 102 HB3 -0.20 -0.01 0.23 -0.04 2.98 2.95 1dzbB1 TYR 102 HD2 -0.03 0.02 -0.15 -0.04 7.15 6.94 1dzbB1 TYR 102 HE2 -0.05 0.10 -0.13 -0.04 6.85 6.73 1dzbB1 PHE 103 H 0.16 0.29 -0.22 -0.55 8.34 8.02 1dzbB1 PHE 103 HA 0.07 0.16 0.42 -0.75 4.62 4.52 1dzbB1 PHE 103 HB2 -0.02 -0.05 -0.29 -0.04 3.15 2.74 1dzbB1 PHE 103 HB3 -0.07 -0.06 0.07 -0.04 3.06 2.96 1dzbB1 PHE 103 HD2 0.00 0.11 -0.12 -0.04 7.28 7.23 1dzbB1 PHE 103 HE2 0.02 -0.05 -0.01 -0.04 7.38 7.30 1dzbB1 PHE 103 HZ 0.01 -0.06 0.01 -0.04 7.32 7.24 1dzbB1 ASP 104 H 0.32 -0.04 0.09 -0.55 8.40 8.22 1dzbB1 ASP 104 HA 0.24 0.18 0.52 -0.75 4.63 4.82 1dzbB1 ASP 104 HB2 0.33 -0.05 0.11 -0.04 2.71 3.07 1dzbB1 ASP 104 HB3 0.49 0.09 0.00 -0.04 2.70 3.25 1dzbB1 VAL 105 H 0.11 0.58 0.36 -0.55 8.24 8.75 1dzbB1 VAL 105 HA 0.24 0.18 0.81 -0.75 4.13 4.60 1dzbB1 VAL 105 HB 0.08 -0.10 0.05 -0.04 2.12 2.10 1dzbB1 VAL 105 HG13 0.17 -0.00 -0.24 -0.04 0.97 0.86 1dzbB1 VAL 105 HG23 0.11 0.04 -0.27 -0.04 0.95 0.80 1dzbB1 TRP 106 H 0.43 0.25 0.17 -0.55 7.97 8.26 1dzbB1 TRP 106 HA -0.04 0.19 1.39 -0.75 4.62 5.40 1dzbB1 TRP 106 HB2 -0.02 0.03 0.04 -0.04 3.23 3.23 1dzbB1 TRP 106 HB3 -0.05 0.10 0.06 -0.04 3.23 3.29 1dzbB1 TRP 106 HD1 0.11 -0.10 -0.20 -0.04 7.22 6.99 1dzbB1 TRP 106 HE1 0.23 -0.11 -0.25 -0.04 10.20 10.04 1dzbB1 TRP 106 HE3 -0.32 0.02 -0.12 -0.04 7.59 7.14 1dzbB1 TRP 106 HZ2 -1.14 -0.06 -0.23 -0.04 7.44 5.97 1dzbB1 TRP 106 HZ3 -0.29 -0.03 -0.17 -0.04 7.13 6.60 1dzbB1 TRP 106 HH2 -0.15 -0.03 -0.20 -0.04 7.19 6.77 1dzbB1 GLY 107 H 0.08 0.54 0.31 -0.55 8.43 8.81 1dzbB1 GLY 107 HA2 0.08 0.23 0.63 -0.51 4.01 4.45 1dzbB1 GLY 107 HA3 0.04 -0.11 0.36 -0.51 4.01 3.79 1dzbB1 GLN 108 H 0.08 0.15 0.27 -0.55 8.47 8.42 1dzbB1 GLN 108 HA 0.17 0.13 0.50 -0.75 4.36 4.40 1dzbB1 GLN 108 HB2 0.06 0.02 0.21 -0.04 2.15 2.39 1dzbB1 GLN 108 HB3 0.06 -0.03 0.20 -0.04 2.02 2.21 1dzbB1 GLN 108 HG2 0.03 0.14 -0.04 -0.04 2.40 2.49 1dzbB1 GLN 108 HG3 0.03 -0.04 0.10 -0.04 2.39 2.44 1dzbB1 GLN 108 HE21 0.02 0.05 0.07 -0.04 6.97 7.06 1dzbB1 GLN 108 HE22 0.01 0.11 0.06 -0.04 7.69 7.83 1dzbB1 GLY 109 H 0.07 -0.13 -0.28 -0.55 8.43 7.55 1dzbB1 GLY 109 HA2 -0.29 0.13 0.34 -0.51 4.01 3.68 1dzbB1 GLY 109 HA3 -0.51 0.13 0.40 -0.51 4.01 3.52 1dzbB1 THR 110 H -0.07 0.40 0.27 -0.55 8.28 8.33 1dzbB1 THR 110 HA 0.01 0.40 0.99 -0.75 4.39 5.03 1dzbB1 THR 110 HB 0.05 0.12 -0.09 -0.04 4.32 4.36 1dzbB1 THR 110 HG23 0.08 0.02 -0.09 -0.04 1.22 1.19 1dzbB1 THR 111 H 0.01 0.25 0.17 -0.55 8.28 8.16 1dzbB1 THR 111 HA 0.02 0.18 0.77 -0.75 4.39 4.60 1dzbB1 THR 111 HB 0.01 -0.06 0.16 -0.04 4.32 4.39 1dzbB1 THR 111 HG23 0.01 0.00 -0.14 -0.04 1.22 1.05 1dzbB1 VAL 112 H 0.13 0.89 0.45 -0.55 8.24 9.15 1dzbB1 VAL 112 HA 0.06 0.14 1.05 -0.75 4.13 4.62 1dzbB1 VAL 112 HB 0.33 0.10 0.12 -0.04 2.12 2.63 1dzbB1 VAL 112 HG13 0.03 -0.04 -0.31 -0.04 0.97 0.61 1dzbB1 VAL 112 HG23 -0.01 -0.02 -0.22 -0.04 0.95 0.66 1dzbB1 THR 113 H 0.03 0.67 0.28 -0.55 8.28 8.71 1dzbB1 THR 113 HA 0.04 0.12 0.97 -0.75 4.39 4.76 1dzbB1 THR 113 HB 0.02 -0.03 0.19 -0.04 4.32 4.46 1dzbB1 THR 113 HG23 0.02 -0.00 -0.18 -0.04 1.22 1.01 1dzbB1 VAL 114 H 0.03 0.20 0.08 -0.55 8.24 8.00 1dzbB1 VAL 114 HA 0.01 0.22 0.69 -0.75 4.13 4.29 1dzbB1 VAL 114 HB 0.03 -0.05 -0.12 -0.04 2.12 1.94 1dzbB1 VAL 114 HG13 0.01 -0.02 -0.58 -0.04 0.97 0.34 1dzbB1 VAL 114 HG23 0.03 0.03 -0.38 -0.04 0.95 0.59 1dzbB1 SER 115 H 0.01 0.65 0.26 -0.55 8.46 8.83 1dzbB1 SER 115 HA 0.01 0.18 1.14 -0.75 4.49 5.07 1dzbB1 SER 115 HB2 0.01 -0.05 -0.16 -0.04 3.95 3.71 1dzbB1 SER 115 HB3 0.01 -0.02 -0.02 -0.04 3.93 3.86 1dzbB1 SER 116 H 0.01 0.15 0.07 -0.55 8.46 8.14 1dzbB1 SER 116 HA 0.00 0.17 0.80 -0.75 4.49 4.70 1dzbB1 SER 116 HB2 0.00 0.04 0.07 -0.04 3.95 4.02 1dzbB1 SER 116 HB3 0.00 -0.11 -0.10 -0.04 3.93 3.68 1dzbB1 ASP 201 HA 0.06 -0.01 0.10 -0.75 4.63 4.03 1dzbB1 ASP 201 HB2 0.04 -0.03 0.05 -0.04 2.71 2.73 1dzbB1 ASP 201 HB3 0.05 -0.02 0.08 -0.04 2.70 2.77 1dzbB1 ILE 202 H 0.04 0.21 0.01 -0.55 8.25 7.96 1dzbB1 ILE 202 HA 0.03 -0.02 0.32 -0.75 4.18 3.75 1dzbB1 ILE 202 HB -0.00 0.05 0.04 -0.04 1.89 1.93 1dzbB1 ILE 202 HG12 0.02 0.10 0.01 -0.04 1.49 1.58 1dzbB1 ILE 202 HG13 -0.01 -0.04 -0.06 -0.04 1.21 1.07 1dzbB1 ILE 202 HG23 -0.01 -0.04 -0.20 -0.04 0.93 0.64 1dzbB1 ILE 202 HD13 0.02 -0.00 -0.10 -0.04 0.88 0.75 1dzbB1 GLU 203 H 0.03 0.09 0.19 -0.55 8.60 8.36 1dzbB1 GLU 203 HA 0.05 0.16 0.73 -0.75 4.29 4.48 1dzbB1 GLU 203 HB2 0.04 0.09 0.10 -0.04 2.09 2.28 1dzbB1 GLU 203 HB3 0.04 -0.06 0.09 -0.04 1.99 2.02 1dzbB1 GLU 203 HG2 0.04 -0.04 -0.07 -0.04 2.34 2.23 1dzbB1 GLU 203 HG3 0.05 0.02 -0.13 -0.04 2.34 2.24 1dzbB1 LEU 204 H 0.06 0.27 0.09 -0.55 8.37 8.24 1dzbB1 LEU 204 HA 0.03 0.26 0.85 -0.75 4.35 4.74 1dzbB1 LEU 204 HB2 0.04 0.07 -0.25 -0.04 1.64 1.46 1dzbB1 LEU 204 HB3 0.01 -0.07 -0.19 -0.04 1.64 1.35 1dzbB1 LEU 204 HG -0.05 0.05 -0.34 -0.04 1.64 1.26 1dzbB1 LEU 204 HD13 -0.17 -0.02 -0.21 -0.04 0.93 0.49 1dzbB1 LEU 204 HD23 -0.07 0.01 -0.29 -0.04 0.89 0.51 1dzbB1 THR 205 H 0.06 0.81 0.33 -0.55 8.28 8.93 1dzbB1 THR 205 HA 0.07 0.12 0.99 -0.75 4.39 4.82 1dzbB1 THR 205 HB 0.06 -0.04 0.20 -0.04 4.32 4.49 1dzbB1 THR 205 HG23 0.05 0.01 -0.05 -0.04 1.22 1.19 1dzbB1 GLN 206 H 0.09 0.15 0.22 -0.55 8.47 8.39 1dzbB1 GLN 206 HA 0.14 0.37 1.04 -0.75 4.36 5.16 1dzbB1 GLN 206 HB2 0.12 -0.23 0.12 -0.04 2.15 2.12 1dzbB1 GLN 206 HB3 0.12 0.24 -0.25 -0.04 2.02 2.09 1dzbB1 GLN 206 HG2 0.28 0.25 -0.05 -0.04 2.40 2.84 1dzbB1 GLN 206 HG3 0.13 -0.12 -0.13 -0.04 2.39 2.23 1dzbB1 GLN 206 HE21 0.19 0.43 -0.08 -0.04 6.97 7.47 1dzbB1 GLN 206 HE22 0.28 0.12 -0.23 -0.04 7.69 7.82 1dzbB1 SER 207 H 0.10 0.41 0.13 -0.55 8.46 8.55 1dzbB1 SER 207 HA 0.04 0.18 0.74 -0.75 4.49 4.71 1dzbB1 SER 207 HB2 0.05 -0.03 0.13 -0.04 3.95 4.05 1dzbB1 SER 207 HB3 0.03 0.00 0.18 -0.04 3.93 4.10 1dzbB1 PRO 208 HA 0.02 -0.00 0.46 -0.51 4.44 4.40 1dzbB1 PRO 208 HB2 -0.01 0.26 0.17 -0.04 2.28 2.66 1dzbB1 PRO 208 HB3 0.00 -0.03 0.17 -0.04 2.02 2.11 1dzbB1 PRO 208 HG2 -0.03 0.08 -0.09 -0.04 2.03 1.95 1dzbB1 PRO 208 HG3 -0.02 0.02 0.04 -0.04 2.03 2.03 1dzbB1 PRO 208 HD2 -0.02 0.08 0.35 -0.04 3.68 4.05 1dzbB1 PRO 208 HD3 -0.02 0.18 -0.23 -0.04 3.65 3.54 1dzbB1 SER 209 H 0.01 0.05 0.23 -0.55 8.46 8.21 1dzbB1 SER 209 HA 0.02 0.31 0.63 -0.75 4.49 4.69 1dzbB1 SER 209 HB2 0.02 -0.06 0.23 -0.04 3.95 4.10 1dzbB1 SER 209 HB3 0.01 -0.04 0.12 -0.04 3.93 3.98 1dzbB1 SER 210 H -0.02 0.13 0.08 -0.55 8.46 8.10 1dzbB1 SER 210 HA -0.08 0.19 0.76 -0.75 4.49 4.61 1dzbB1 SER 210 HB2 -0.20 0.01 0.10 -0.04 3.95 3.82 1dzbB1 SER 210 HB3 -0.07 0.06 0.03 -0.04 3.93 3.90 1dzbB1 MET 211 H -0.24 0.51 0.28 -0.55 8.47 8.48 1dzbB1 MET 211 HA -0.10 -0.01 0.53 -0.75 4.52 4.20 1dzbB1 MET 211 HB2 -0.06 0.06 -0.31 -0.04 2.15 1.80 1dzbB1 MET 211 HB3 -0.08 -0.03 -0.09 -0.04 2.03 1.79 1dzbB1 MET 211 HG2 -0.01 0.18 -0.08 -0.04 2.63 2.68 1dzbB1 MET 211 HG3 -0.01 -0.04 0.14 -0.04 2.56 2.61 1dzbB1 MET 211 HE3 -0.02 0.01 0.07 -0.04 2.10 2.12 1dzbB1 TYR 212 H 0.13 0.13 0.20 -0.55 8.29 8.19 1dzbB1 TYR 212 HA -0.00 0.32 1.07 -0.75 4.56 5.20 1dzbB1 TYR 212 HB2 -0.00 -0.09 0.14 -0.04 3.06 3.07 1dzbB1 TYR 212 HB3 -0.00 0.19 0.17 -0.04 2.98 3.30 1dzbB1 TYR 212 HD2 0.00 0.08 0.04 -0.04 7.15 7.23 1dzbB1 TYR 212 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.77 1dzbB1 THR 213 H 0.08 0.70 0.32 -0.55 8.28 8.83 1dzbB1 THR 213 HA 0.03 0.10 0.58 -0.75 4.39 4.33 1dzbB1 THR 213 HB -0.01 0.05 0.07 -0.04 4.32 4.39 1dzbB1 THR 213 HG23 -0.03 0.01 -0.32 -0.04 1.22 0.84 1dzbB1 SER 214 H -0.00 0.15 0.19 -0.55 8.46 8.25 1dzbB1 SER 214 HA 0.01 0.28 0.89 -0.75 4.49 4.91 1dzbB1 SER 214 HB2 -0.00 -0.05 0.03 -0.04 3.95 3.89 1dzbB1 SER 214 HB3 -0.00 0.00 -0.02 -0.04 3.93 3.87 1dzbB1 LEU 215 H -0.00 0.21 0.09 -0.55 8.37 8.12 1dzbB1 LEU 215 HA -0.02 0.14 0.04 -0.75 4.35 3.76 1dzbB1 LEU 215 HB2 -0.00 0.01 0.12 -0.04 1.64 1.73 1dzbB1 LEU 215 HB3 -0.01 -0.02 0.13 -0.04 1.64 1.71 1dzbB1 LEU 215 HG -0.01 0.03 0.16 -0.04 1.64 1.77 1dzbB1 LEU 215 HD13 -0.01 0.04 0.07 -0.04 0.93 0.99 1dzbB1 LEU 215 HD23 -0.00 -0.00 0.05 -0.04 0.89 0.90 1dzbB1 GLY 216 H -0.03 0.51 0.74 -0.55 8.43 9.11 1dzbB1 GLY 216 HA2 -0.04 0.08 0.51 -0.51 4.01 4.06 1dzbB1 GLY 216 HA3 -0.03 -0.05 0.24 -0.51 4.01 3.66 1dzbB1 GLU 217 H -0.03 0.29 0.42 -0.55 8.60 8.72 1dzbB1 GLU 217 HA -0.04 0.09 0.62 -0.75 4.29 4.21 1dzbB1 GLU 217 HB2 -0.02 -0.06 0.29 -0.04 2.09 2.25 1dzbB1 GLU 217 HB3 -0.04 0.01 0.07 -0.04 1.99 1.99 1dzbB1 GLU 217 HG2 -0.03 0.19 0.12 -0.04 2.34 2.58 1dzbB1 GLU 217 HG3 -0.03 -0.02 0.20 -0.04 2.34 2.45 1dzbB1 ARG 218 H -0.05 0.11 0.22 -0.55 8.46 8.19 1dzbB1 ARG 218 HA -0.09 0.69 1.10 -0.75 4.34 5.29 1dzbB1 ARG 218 HB2 -0.06 -0.01 0.07 -0.04 1.90 1.86 1dzbB1 ARG 218 HB3 -0.05 -0.11 0.17 -0.04 1.80 1.77 1dzbB1 ARG 218 HG2 -0.08 -0.04 -0.38 -0.04 1.67 1.13 1dzbB1 ARG 218 HG3 -0.08 0.14 0.05 -0.04 1.67 1.73 1dzbB1 ARG 218 HD2 -0.05 -0.03 -0.02 -0.04 3.22 3.07 1dzbB1 ARG 218 HD3 -0.05 -0.05 -0.05 -0.04 3.22 3.03 1dzbB1 VAL 219 H -0.13 0.55 0.27 -0.55 8.24 8.38 1dzbB1 VAL 219 HA -0.10 0.21 1.11 -0.75 4.13 4.60 1dzbB1 VAL 219 HB -0.19 -0.04 0.00 -0.04 2.12 1.85 1dzbB1 VAL 219 HG13 -0.13 0.02 -0.13 -0.04 0.97 0.69 1dzbB1 VAL 219 HG23 -0.09 0.01 -0.25 -0.04 0.95 0.57 1dzbB1 THR 220 H -0.10 0.26 0.12 -0.55 8.28 8.01 1dzbB1 THR 220 HA -0.16 0.31 1.02 -0.75 4.39 4.81 1dzbB1 THR 220 HB -0.07 -0.04 0.10 -0.04 4.32 4.27 1dzbB1 THR 220 HG23 -0.07 -0.01 -0.15 -0.04 1.22 0.95 1dzbB1 ILE 221 H -0.25 0.67 0.33 -0.55 8.25 8.46 1dzbB1 ILE 221 HA -0.07 0.25 0.93 -0.75 4.18 4.54 1dzbB1 ILE 221 HB -0.38 -0.07 0.09 -0.04 1.89 1.49 1dzbB1 ILE 221 HG12 -0.10 0.10 0.02 -0.04 1.49 1.46 1dzbB1 ILE 221 HG13 -0.20 -0.07 -0.31 -0.04 1.21 0.58 1dzbB1 ILE 221 HG23 0.08 0.01 -0.10 -0.04 0.93 0.88 1dzbB1 ILE 221 HD13 -0.31 -0.01 -0.10 -0.04 0.88 0.42 1dzbB1 THR 222 H 0.06 0.54 0.35 -0.55 8.28 8.68 1dzbB1 THR 222 HA 0.15 0.23 1.37 -0.75 4.39 5.39 1dzbB1 THR 222 HB 0.10 -0.00 0.09 -0.04 4.32 4.46 1dzbB1 THR 222 HG23 0.02 -0.01 -0.16 -0.04 1.22 1.03 1dzbB1 CYS 223 H 0.27 0.80 0.32 -0.55 8.50 9.35 1dzbB1 CYS 223 HA 0.17 0.27 0.92 -0.75 4.58 5.19 1dzbB1 CYS 223 HB2 0.32 0.01 -0.36 -0.04 2.97 2.90 1dzbB1 CYS 223 HB3 0.26 -0.03 -0.05 -0.04 2.97 3.12 1dzbB1 LYS 224 H 0.10 0.66 0.36 -0.55 8.42 8.98 1dzbB1 LYS 224 HA 0.11 0.29 1.17 -0.75 4.32 5.13 1dzbB1 LYS 224 HB2 0.06 0.02 0.20 -0.04 1.87 2.10 1dzbB1 LYS 224 HB3 0.04 0.05 0.01 -0.04 1.79 1.85 1dzbB1 LYS 224 HG2 0.04 -0.03 -0.02 -0.04 1.46 1.40 1dzbB1 LYS 224 HG3 0.07 -0.06 -0.14 -0.04 1.46 1.28 1dzbB1 LYS 224 HD2 0.04 0.02 -0.01 -0.04 1.69 1.69 1dzbB1 LYS 224 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.64 1dzbB1 LYS 224 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 1dzbB1 LYS 224 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 1dzbB1 ALA 225 H 0.08 0.44 0.33 -0.55 8.40 8.71 1dzbB1 ALA 225 HA 0.04 0.59 1.09 -0.75 4.34 5.30 1dzbB1 ALA 225 HB3 0.04 -0.07 0.02 -0.04 1.41 1.35 1dzbB1 SER 226 H 0.02 0.19 0.06 -0.55 8.46 8.18 1dzbB1 SER 226 HA 0.02 0.15 0.86 -0.75 4.49 4.77 1dzbB1 SER 226 HB2 0.02 0.04 0.18 -0.04 3.95 4.16 1dzbB1 SER 226 HB3 0.02 0.03 0.09 -0.04 3.93 4.03 1dzbB1 GLN 227 H 0.02 0.08 -0.11 -0.55 8.47 7.92 1dzbB1 GLN 227 HA 0.02 -0.08 0.20 -0.75 4.36 3.75 1dzbB1 GLN 227 HB2 0.01 0.01 -0.01 -0.04 2.15 2.12 1dzbB1 GLN 227 HB3 0.01 0.10 0.22 -0.04 2.02 2.31 1dzbB1 GLN 227 HG2 0.00 -0.07 -0.08 -0.04 2.40 2.21 1dzbB1 GLN 227 HG3 0.01 0.02 -0.06 -0.04 2.39 2.32 1dzbB1 GLN 227 HE21 -0.00 0.01 -0.25 -0.04 6.97 6.69 1dzbB1 GLN 227 HE22 0.02 0.08 -0.49 -0.04 7.69 7.26 1dzbB1 ASP 228 H 0.06 0.03 -0.02 -0.55 8.40 7.92 1dzbB1 ASP 228 HA -0.03 0.01 0.17 -0.75 4.63 4.02 1dzbB1 ASP 228 HB2 0.16 0.02 0.15 -0.04 2.71 3.00 1dzbB1 ASP 228 HB3 0.03 -0.03 0.07 -0.04 2.70 2.74 1dzbB1 ILE 229 H 0.00 0.63 0.19 -0.55 8.25 8.52 1dzbB1 ILE 229 HA 0.01 0.10 0.27 -0.75 4.18 3.81 1dzbB1 ILE 229 HB 0.04 0.35 -0.06 -0.04 1.89 2.18 1dzbB1 ILE 229 HG12 0.73 -0.01 0.12 -0.04 1.49 2.30 1dzbB1 ILE 229 HG13 0.16 -0.19 0.19 -0.04 1.21 1.33 1dzbB1 ILE 229 HG23 -0.14 0.08 -0.50 -0.04 0.93 0.32 1dzbB1 ILE 229 HD13 0.11 0.07 0.15 -0.04 0.88 1.17 1dzbB1 ASN 230 H -0.12 0.23 0.09 -0.55 8.53 8.19 1dzbB1 ASN 230 HA -0.12 0.00 0.73 -0.75 4.76 4.63 1dzbB1 ASN 230 HB2 -0.14 0.06 0.13 -0.04 2.88 2.89 1dzbB1 ASN 230 HB3 -0.09 0.01 0.16 -0.04 2.79 2.83 1dzbB1 ASN 230 HD21 0.02 0.03 0.04 -0.04 7.03 7.07 1dzbB1 ASN 230 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 1dzbB1 SER 231 H -0.10 0.22 0.05 -0.55 8.46 8.08 1dzbB1 SER 231 HA -0.23 0.06 0.07 -0.75 4.49 3.63 1dzbB1 SER 231 HB2 -1.49 0.09 -0.41 -0.04 3.95 2.10 1dzbB1 SER 231 HB3 -0.59 0.15 -0.13 -0.04 3.93 3.32 1dzbB1 TYR 232 H -0.37 0.12 -0.38 -0.55 8.29 7.10 1dzbB1 TYR 232 HA -0.12 0.09 0.55 -0.75 4.56 4.32 1dzbB1 TYR 232 HB2 -0.44 -0.05 -0.04 -0.04 3.06 2.50 1dzbB1 TYR 232 HB3 -1.27 0.02 -0.18 -0.04 2.98 1.51 1dzbB1 TYR 232 HD2 0.25 -0.03 0.00 -0.04 7.15 7.33 1dzbB1 TYR 232 HE2 0.24 -0.04 0.02 -0.04 6.85 7.04 1dzbB1 LEU 233 H -0.14 0.48 -0.07 -0.55 8.37 8.10 1dzbB1 LEU 233 HA -0.36 0.33 0.89 -0.75 4.35 4.46 1dzbB1 LEU 233 HB2 -0.83 -0.05 -0.40 -0.04 1.64 0.32 1dzbB1 LEU 233 HB3 -0.57 -0.01 -0.14 -0.04 1.64 0.88 1dzbB1 LEU 233 HG -0.75 0.13 -0.20 -0.04 1.64 0.78 1dzbB1 LEU 233 HD13 -0.60 -0.01 -0.27 -0.04 0.93 0.00 1dzbB1 LEU 233 HD23 -0.75 -0.01 -0.28 -0.04 0.89 -0.18 1dzbB1 ARG 234 H -0.43 0.52 0.24 -0.55 8.46 8.24 1dzbB1 ARG 234 HA -0.37 0.32 0.98 -0.75 4.34 4.52 1dzbB1 ARG 234 HB2 -0.79 -0.01 0.04 -0.04 1.90 1.10 1dzbB1 ARG 234 HB3 -1.05 0.07 -0.01 -0.04 1.80 0.77 1dzbB1 ARG 234 HG2 -0.62 0.05 0.05 -0.04 1.67 1.10 1dzbB1 ARG 234 HG3 -0.53 -0.10 -0.11 -0.04 1.67 0.89 1dzbB1 ARG 234 HD2 -0.93 0.02 -0.14 -0.04 3.22 2.13 1dzbB1 ARG 234 HD3 -0.84 0.04 -0.10 -0.04 3.22 2.28 1dzbB1 TRP 235 H -0.21 0.34 0.24 -0.55 7.97 7.79 1dzbB1 TRP 235 HA -0.12 0.28 0.86 -0.75 4.62 4.88 1dzbB1 TRP 235 HB2 -0.15 -0.10 0.10 -0.04 3.23 3.04 1dzbB1 TRP 235 HB3 -0.03 0.05 -0.05 -0.04 3.23 3.16 1dzbB1 TRP 235 HD1 -0.06 0.03 -0.20 -0.04 7.22 6.95 1dzbB1 TRP 235 HE1 0.02 0.06 -0.21 -0.04 10.20 10.02 1dzbB1 TRP 235 HE3 0.11 0.08 -0.20 -0.04 7.59 7.54 1dzbB1 TRP 235 HZ2 0.05 -0.02 -0.38 -0.04 7.44 7.05 1dzbB1 TRP 235 HZ3 0.08 -0.01 -0.38 -0.04 7.13 6.78 1dzbB1 TRP 235 HH2 0.04 0.05 -0.44 -0.04 7.19 6.79 1dzbB1 PHE 236 H 0.28 0.72 0.29 -0.55 8.34 9.07 1dzbB1 PHE 236 HA -0.02 0.16 1.07 -0.75 4.62 5.07 1dzbB1 PHE 236 HB2 0.13 -0.04 -0.07 -0.04 3.15 3.13 1dzbB1 PHE 236 HB3 -0.08 0.03 -0.19 -0.04 3.06 2.77 1dzbB1 PHE 236 HD2 0.12 0.06 -0.46 -0.04 7.28 6.97 1dzbB1 PHE 236 HE2 0.01 -0.02 -0.25 -0.04 7.38 7.08 1dzbB1 PHE 236 HZ -0.99 -0.04 -0.21 -0.04 7.32 6.04 1dzbB1 GLN 237 H 0.02 0.72 0.30 -0.55 8.47 8.97 1dzbB1 GLN 237 HA -0.45 0.23 0.90 -0.75 4.36 4.30 1dzbB1 GLN 237 HB2 -0.35 -0.03 -0.16 -0.04 2.15 1.56 1dzbB1 GLN 237 HB3 -0.18 -0.02 0.03 -0.04 2.02 1.81 1dzbB1 GLN 237 HG2 -0.25 0.01 -0.44 -0.04 2.40 1.68 1dzbB1 GLN 237 HG3 -0.66 0.05 -0.18 -0.04 2.39 1.55 1dzbB1 GLN 237 HE21 -0.01 -0.01 -0.10 -0.04 6.97 6.81 1dzbB1 GLN 237 HE22 -0.10 -0.05 -0.09 -0.04 7.69 7.41 1dzbB1 GLN 238 H -0.22 0.71 0.26 -0.55 8.47 8.68 1dzbB1 GLN 238 HA -0.18 0.21 1.04 -0.75 4.36 4.68 1dzbB1 GLN 238 HB2 -0.13 -0.10 -0.18 -0.04 2.15 1.71 1dzbB1 GLN 238 HB3 0.02 -0.03 0.02 -0.04 2.02 1.99 1dzbB1 GLN 238 HG2 -0.09 0.17 -0.29 -0.04 2.40 2.15 1dzbB1 GLN 238 HG3 -0.24 0.03 -0.35 -0.04 2.39 1.79 1dzbB1 GLN 238 HE21 -0.09 -0.09 -0.09 -0.04 6.97 6.66 1dzbB1 GLN 238 HE22 -0.13 0.42 0.04 -0.04 7.69 7.97 1dzbB1 LYS 239 H -0.10 0.19 0.06 -0.55 8.42 8.01 1dzbB1 LYS 239 HA -0.05 0.16 0.87 -0.75 4.32 4.55 1dzbB1 LYS 239 HB2 -0.02 0.08 0.06 -0.04 1.87 1.95 1dzbB1 LYS 239 HB3 -0.03 0.14 0.11 -0.04 1.79 1.97 1dzbB1 LYS 239 HG2 -0.07 -0.07 0.01 -0.04 1.46 1.29 1dzbB1 LYS 239 HG3 -0.04 -0.00 0.00 -0.04 1.46 1.38 1dzbB1 LYS 239 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 1dzbB1 LYS 239 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 1dzbB1 LYS 239 HE2 0.01 0.02 0.02 -0.04 2.99 2.99 1dzbB1 LYS 239 HE3 -0.01 0.17 -0.01 -0.04 2.99 3.10 1dzbB1 PRO 240 HA 0.00 0.01 0.42 -0.51 4.44 4.35 1dzbB1 PRO 240 HB2 0.00 0.02 0.04 -0.04 2.28 2.31 1dzbB1 PRO 240 HB3 0.01 0.01 0.08 -0.04 2.02 2.07 1dzbB1 PRO 240 HG2 0.00 0.03 0.06 -0.04 2.03 2.09 1dzbB1 PRO 240 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 1dzbB1 PRO 240 HD2 -0.01 0.13 0.19 -0.04 3.68 3.96 1dzbB1 PRO 240 HD3 -0.01 0.16 0.17 -0.04 3.65 3.92 1dzbB1 GLY 241 H 0.01 0.10 0.17 -0.55 8.43 8.15 1dzbB1 GLY 241 HA2 0.02 -0.03 0.33 -0.51 4.01 3.81 1dzbB1 GLY 241 HA3 0.01 0.03 0.38 -0.51 4.01 3.91 1dzbB1 LYS 242 H -0.02 0.56 -0.21 -0.55 8.42 8.20 1dzbB1 LYS 242 HA 0.01 0.18 0.95 -0.75 4.32 4.70 1dzbB1 LYS 242 HB2 -0.07 -0.06 0.03 -0.04 1.87 1.74 1dzbB1 LYS 242 HB3 -0.04 -0.03 0.15 -0.04 1.79 1.83 1dzbB1 LYS 242 HG2 -0.02 0.12 -0.31 -0.04 1.46 1.22 1dzbB1 LYS 242 HG3 -0.02 -0.06 -0.06 -0.04 1.46 1.28 1dzbB1 LYS 242 HD2 -0.00 -0.06 -0.02 -0.04 1.69 1.56 1dzbB1 LYS 242 HD3 0.00 0.12 -0.07 -0.04 1.68 1.68 1dzbB1 LYS 242 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.87 1dzbB1 LYS 242 HE3 0.00 0.14 -0.13 -0.04 2.99 2.96 1dzbB1 SER 243 H -0.04 0.07 0.12 -0.55 8.46 8.07 1dzbB1 SER 243 HA -0.42 0.09 0.60 -0.75 4.49 4.01 1dzbB1 SER 243 HB2 -0.37 0.03 -0.06 -0.04 3.95 3.51 1dzbB1 SER 243 HB3 0.08 0.13 0.07 -0.04 3.93 4.17 1dzbB1 PRO 244 HA -0.43 0.21 0.30 -0.51 4.44 4.01 1dzbB1 PRO 244 HB2 -1.51 -0.05 -0.15 -0.04 2.28 0.52 1dzbB1 PRO 244 HB3 -0.57 -0.01 -0.18 -0.04 2.02 1.22 1dzbB1 PRO 244 HG2 -1.93 -0.02 -0.09 -0.04 2.03 -0.04 1dzbB1 PRO 244 HG3 -0.86 0.07 -0.09 -0.04 2.03 1.11 1dzbB1 PRO 244 HD2 -2.33 0.07 0.08 -0.04 3.68 1.45 1dzbB1 PRO 244 HD3 -1.29 0.18 0.13 -0.04 3.65 2.63 1dzbB1 LYS 245 H -0.16 0.60 0.33 -0.55 8.42 8.64 1dzbB1 LYS 245 HA -0.00 0.18 0.87 -0.75 4.32 4.62 1dzbB1 LYS 245 HB2 0.01 -0.00 0.09 -0.04 1.87 1.92 1dzbB1 LYS 245 HB3 -0.06 0.07 0.05 -0.04 1.79 1.81 1dzbB1 LYS 245 HG2 -0.09 0.11 0.06 -0.04 1.46 1.51 1dzbB1 LYS 245 HG3 -0.06 -0.12 -0.36 -0.04 1.46 0.87 1dzbB1 LYS 245 HD2 -0.03 0.01 -0.05 -0.04 1.69 1.58 1dzbB1 LYS 245 HD3 -0.07 -0.04 -0.13 -0.04 1.68 1.40 1dzbB1 LYS 245 HE2 -0.01 0.09 -0.11 -0.04 2.99 2.92 1dzbB1 LYS 245 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 1dzbB1 THR 246 H 0.13 0.18 0.08 -0.55 8.28 8.13 1dzbB1 THR 246 HA -0.10 0.13 0.68 -0.75 4.39 4.35 1dzbB1 THR 246 HB -0.09 -0.01 0.12 -0.04 4.32 4.30 1dzbB1 THR 246 HG23 -0.97 -0.03 -0.18 -0.04 1.22 0.00 1dzbB1 LEU 247 H -0.17 0.62 0.35 -0.55 8.37 8.61 1dzbB1 LEU 247 HA -0.15 0.18 0.83 -0.75 4.35 4.45 1dzbB1 LEU 247 HB2 -0.09 -0.02 -0.07 -0.04 1.64 1.42 1dzbB1 LEU 247 HB3 -0.34 -0.01 -0.12 -0.04 1.64 1.13 1dzbB1 LEU 247 HG -0.17 0.00 -0.21 -0.04 1.64 1.22 1dzbB1 LEU 247 HD13 -0.49 0.00 -0.19 -0.04 0.93 0.21 1dzbB1 LEU 247 HD23 -0.40 0.02 -0.14 -0.04 0.89 0.33 1dzbB1 ILE 248 H -0.18 0.31 0.24 -0.55 8.25 8.07 1dzbB1 ILE 248 HA 0.02 0.32 0.85 -0.75 4.18 4.62 1dzbB1 ILE 248 HB 0.22 -0.12 -0.06 -0.04 1.89 1.88 1dzbB1 ILE 248 HG12 0.08 0.08 -0.36 -0.04 1.49 1.25 1dzbB1 ILE 248 HG13 -0.00 -0.05 -0.67 -0.04 1.21 0.45 1dzbB1 ILE 248 HG23 0.19 0.02 -0.54 -0.04 0.93 0.56 1dzbB1 ILE 248 HD13 0.04 0.01 -0.32 -0.04 0.88 0.56 1dzbB1 TYR 249 H 0.18 0.81 0.22 -0.55 8.29 8.96 1dzbB1 TYR 249 HA 0.04 0.11 0.82 -0.75 4.56 4.77 1dzbB1 TYR 249 HB2 -0.11 0.13 0.03 -0.04 3.06 3.07 1dzbB1 TYR 249 HB3 0.19 -0.02 -0.07 -0.04 2.98 3.04 1dzbB1 TYR 249 HD2 -0.07 0.11 -0.11 -0.04 7.15 7.04 1dzbB1 TYR 249 HE2 -0.09 0.08 -0.02 -0.04 6.85 6.78 1dzbB1 TYR 250 H 0.68 0.12 0.12 -0.55 8.29 8.66 1dzbB1 TYR 250 HA 0.26 0.18 0.44 -0.75 4.56 4.69 1dzbB1 TYR 250 HB2 -0.32 -0.07 -0.01 -0.04 3.06 2.62 1dzbB1 TYR 250 HB3 -0.06 0.03 0.07 -0.04 2.98 2.97 1dzbB1 TYR 250 HD2 0.10 -0.03 0.02 -0.04 7.15 7.20 1dzbB1 TYR 250 HE2 -0.27 0.02 -0.04 -0.04 6.85 6.51 1dzbB1 ALA 251 H 0.03 0.46 -0.16 -0.55 8.40 8.18 1dzbB1 ALA 251 HA 0.03 0.02 0.21 -0.75 4.34 3.84 1dzbB1 ALA 251 HB3 -0.01 0.02 -0.12 -0.04 1.41 1.26 1dzbB1 THR 252 H 0.11 0.36 -0.39 -0.55 8.28 7.82 1dzbB1 THR 252 HA 0.11 0.14 0.94 -0.75 4.39 4.83 1dzbB1 THR 252 HB 0.06 -0.02 0.15 -0.04 4.32 4.47 1dzbB1 THR 252 HG23 0.05 0.04 -0.21 -0.04 1.22 1.05 1dzbB1 SER 253 H 0.18 0.45 0.10 -0.55 8.46 8.63 1dzbB1 SER 253 HA 0.14 0.12 0.83 -0.75 4.49 4.83 1dzbB1 SER 253 HB2 0.18 -0.01 0.06 -0.04 3.95 4.14 1dzbB1 SER 253 HB3 0.26 0.02 0.12 -0.04 3.93 4.28 1dzbB1 LEU 254 H 0.13 0.14 0.18 -0.55 8.37 8.29 1dzbB1 LEU 254 HA 0.12 0.11 0.49 -0.75 4.35 4.31 1dzbB1 LEU 254 HB2 0.10 -0.11 0.14 -0.04 1.64 1.74 1dzbB1 LEU 254 HB3 0.10 0.17 0.02 -0.04 1.64 1.88 1dzbB1 LEU 254 HG 0.09 -0.06 0.09 -0.04 1.64 1.72 1dzbB1 LEU 254 HD13 0.10 0.07 -0.02 -0.04 0.93 1.04 1dzbB1 LEU 254 HD23 0.08 0.01 -0.17 -0.04 0.89 0.77 1dzbB1 ALA 255 H 0.09 0.75 0.32 -0.55 8.40 9.01 1dzbB1 ALA 255 HA 0.46 -0.06 0.38 -0.75 4.34 4.37 1dzbB1 ALA 255 HB3 0.10 -0.04 -0.02 -0.04 1.41 1.40 1dzbB1 ASP 256 H 0.22 0.07 0.16 -0.55 8.40 8.31 1dzbB1 ASP 256 HA 0.06 0.02 0.55 -0.75 4.63 4.51 1dzbB1 ASP 256 HB2 0.05 0.02 0.19 -0.04 2.71 2.92 1dzbB1 ASP 256 HB3 0.01 0.01 0.07 -0.04 2.70 2.76 1dzbB1 GLY 257 H 0.04 0.15 0.19 -0.55 8.43 8.27 1dzbB1 GLY 257 HA2 0.03 -0.04 0.28 -0.51 4.01 3.78 1dzbB1 GLY 257 HA3 0.04 0.10 0.39 -0.51 4.01 4.03 1dzbB1 VAL 258 H 0.06 0.37 -0.29 -0.55 8.24 7.82 1dzbB1 VAL 258 HA 0.05 0.09 0.58 -0.75 4.13 4.10 1dzbB1 VAL 258 HB 0.05 0.12 0.12 -0.04 2.12 2.36 1dzbB1 VAL 258 HG13 -0.05 0.02 -0.08 -0.04 0.97 0.81 1dzbB1 VAL 258 HG23 -0.04 -0.01 -0.06 -0.04 0.95 0.80 1dzbB1 PRO 259 HA 0.09 0.01 0.39 -0.51 4.44 4.42 1dzbB1 PRO 259 HB2 0.20 -0.06 -0.02 -0.04 2.28 2.35 1dzbB1 PRO 259 HB3 0.08 -0.01 0.09 -0.04 2.02 2.13 1dzbB1 PRO 259 HG2 0.27 0.02 0.05 -0.04 2.03 2.33 1dzbB1 PRO 259 HG3 0.12 0.06 0.10 -0.04 2.03 2.27 1dzbB1 PRO 259 HD2 0.21 0.08 0.19 -0.04 3.68 4.12 1dzbB1 PRO 259 HD3 0.11 0.33 0.30 -0.04 3.65 4.35 1dzbB1 SER 260 H 0.05 0.09 0.18 -0.55 8.46 8.24 1dzbB1 SER 260 HA 0.06 0.17 0.36 -0.75 4.49 4.32 1dzbB1 SER 260 HB2 0.01 -0.05 0.05 -0.04 3.95 3.92 1dzbB1 SER 260 HB3 0.02 0.03 0.08 -0.04 3.93 4.02 1dzbB1 ARG 261 H 0.00 -0.02 -0.31 -0.55 8.46 7.58 1dzbB1 ARG 261 HA -0.07 0.03 0.41 -0.75 4.34 3.95 1dzbB1 ARG 261 HB2 -0.27 0.05 -0.11 -0.04 1.90 1.53 1dzbB1 ARG 261 HB3 -0.17 -0.06 0.03 -0.04 1.80 1.56 1dzbB1 ARG 261 HG2 -0.05 -0.02 0.02 -0.04 1.67 1.58 1dzbB1 ARG 261 HG3 -0.03 -0.07 0.00 -0.04 1.67 1.53 1dzbB1 ARG 261 HD2 -0.09 0.04 -0.01 -0.04 3.22 3.12 1dzbB1 ARG 261 HD3 -0.07 0.01 0.02 -0.04 3.22 3.15 1dzbB1 PHE 262 H 0.16 0.33 -0.29 -0.55 8.34 7.98 1dzbB1 PHE 262 HA -0.08 0.29 1.00 -0.75 4.62 5.08 1dzbB1 PHE 262 HB2 -0.00 0.08 -0.06 -0.04 3.15 3.12 1dzbB1 PHE 262 HB3 -0.05 -0.04 -0.12 -0.04 3.06 2.81 1dzbB1 PHE 262 HD2 -0.04 0.07 -0.10 -0.04 7.28 7.17 1dzbB1 PHE 262 HE2 0.10 0.00 -0.11 -0.04 7.38 7.33 1dzbB1 PHE 262 HZ 0.13 0.03 -0.13 -0.04 7.32 7.31 1dzbB1 SER 263 H 0.03 0.49 0.34 -0.55 8.46 8.78 1dzbB1 SER 263 HA 0.06 0.11 0.57 -0.75 4.49 4.47 1dzbB1 SER 263 HB2 0.01 0.02 0.06 -0.04 3.95 4.00 1dzbB1 SER 263 HB3 0.02 0.15 -0.03 -0.04 3.93 4.03 1dzbB1 GLY 264 H 0.04 0.25 0.23 -0.55 8.43 8.40 1dzbB1 GLY 264 HA2 -0.06 0.26 1.14 -0.51 4.01 4.84 1dzbB1 GLY 264 HA3 0.09 0.12 0.42 -0.51 4.01 4.13 1dzbB1 SER 265 H 0.11 0.53 0.42 -0.55 8.46 8.98 1dzbB1 SER 265 HA 0.05 0.20 0.97 -0.75 4.49 4.96 1dzbB1 SER 265 HB2 0.00 -0.01 -0.07 -0.04 3.95 3.84 1dzbB1 SER 265 HB3 -0.01 -0.05 -0.08 -0.04 3.93 3.75 1dzbB1 GLY 266 H -0.02 0.09 0.15 -0.55 8.43 8.10 1dzbB1 GLY 266 HA2 -0.16 -0.04 0.43 -0.51 4.01 3.73 1dzbB1 GLY 266 HA3 -0.29 0.40 0.97 -0.51 4.01 4.59 1dzbB1 SER 267 H -0.33 0.49 0.33 -0.55 8.46 8.40 1dzbB1 SER 267 HA 0.03 0.07 0.33 -0.75 4.49 4.16 1dzbB1 SER 267 HB2 -0.08 -0.14 0.24 -0.04 3.95 3.93 1dzbB1 SER 267 HB3 -0.08 0.16 0.14 -0.04 3.93 4.10 1dzbB1 GLY 268 H -0.04 0.13 0.21 -0.55 8.43 8.18 1dzbB1 GLY 268 HA2 -0.04 0.07 0.33 -0.51 4.01 3.86 1dzbB1 GLY 268 HA3 -0.11 0.08 0.56 -0.51 4.01 4.04 1dzbB1 GLN 269 H -0.11 0.14 0.28 -0.55 8.47 8.23 1dzbB1 GLN 269 HA 0.11 0.04 0.92 -0.75 4.36 4.67 1dzbB1 GLN 269 HB2 -0.03 0.04 0.15 -0.04 2.15 2.27 1dzbB1 GLN 269 HB3 0.01 0.10 0.03 -0.04 2.02 2.12 1dzbB1 GLN 269 HG2 0.03 -0.37 -0.12 -0.04 2.40 1.90 1dzbB1 GLN 269 HG3 0.01 -0.02 -0.06 -0.04 2.39 2.28 1dzbB1 GLN 269 HE21 0.01 -0.00 0.07 -0.04 6.97 7.00 1dzbB1 GLN 269 HE22 0.02 0.46 0.21 -0.04 7.69 8.34 1dzbB1 ASP 270 H -0.29 0.14 0.16 -0.55 8.40 7.87 1dzbB1 ASP 270 HA -0.02 0.27 1.13 -0.75 4.63 5.26 1dzbB1 ASP 270 HB2 -0.12 -0.02 0.16 -0.04 2.71 2.69 1dzbB1 ASP 270 HB3 -0.04 0.08 0.04 -0.04 2.70 2.73 1dzbB1 TYR 271 H 0.18 0.62 0.35 -0.55 8.29 8.88 1dzbB1 TYR 271 HA 0.08 0.34 1.07 -0.75 4.56 5.29 1dzbB1 TYR 271 HB2 0.12 0.03 0.06 -0.04 3.06 3.22 1dzbB1 TYR 271 HB3 0.26 0.04 -0.01 -0.04 2.98 3.23 1dzbB1 TYR 271 HD2 0.00 0.23 -0.24 -0.04 7.15 7.10 1dzbB1 TYR 271 HE2 -0.10 0.03 -0.37 -0.04 6.85 6.36 1dzbB1 SER 272 H 0.25 0.55 0.37 -0.55 8.46 9.08 1dzbB1 SER 272 HA 0.15 0.14 0.88 -0.75 4.49 4.91 1dzbB1 SER 272 HB2 -0.04 0.15 0.09 -0.04 3.95 4.11 1dzbB1 SER 272 HB3 0.04 -0.04 -0.25 -0.04 3.93 3.64 1dzbB1 LEU 273 H -0.39 0.81 0.38 -0.55 8.37 8.62 1dzbB1 LEU 273 HA -0.49 0.26 1.00 -0.75 4.35 4.37 1dzbB1 LEU 273 HB2 -2.72 -0.04 -0.11 -0.04 1.64 -1.28 1dzbB1 LEU 273 HB3 -1.30 -0.04 0.08 -0.04 1.64 0.34 1dzbB1 LEU 273 HG -0.95 -0.06 -0.12 -0.04 1.64 0.46 1dzbB1 LEU 273 HD13 -0.34 0.01 -0.33 -0.04 0.93 0.23 1dzbB1 LEU 273 HD23 -0.36 0.03 -0.12 -0.04 0.89 0.40 1dzbB1 THR 274 H -0.18 0.80 0.38 -0.55 8.28 8.73 1dzbB1 THR 274 HA -0.20 0.40 1.19 -0.75 4.39 5.02 1dzbB1 THR 274 HB -0.11 0.04 -0.04 -0.04 4.32 4.17 1dzbB1 THR 274 HG23 -0.11 -0.03 -0.15 -0.04 1.22 0.88 1dzbB1 ILE 275 H -0.20 0.63 0.29 -0.55 8.25 8.41 1dzbB1 ILE 275 HA -0.35 0.24 0.80 -0.75 4.18 4.11 1dzbB1 ILE 275 HB -0.25 -0.09 0.10 -0.04 1.89 1.61 1dzbB1 ILE 275 HG12 -0.60 0.00 -0.15 -0.04 1.49 0.70 1dzbB1 ILE 275 HG13 -0.30 -0.03 -0.28 -0.04 1.21 0.56 1dzbB1 ILE 275 HG23 -0.45 -0.02 -0.33 -0.04 0.93 0.09 1dzbB1 ILE 275 HD13 -0.30 -0.01 -0.13 -0.04 0.88 0.40 1dzbB1 SER 276 H -0.17 0.65 0.10 -0.55 8.46 8.49 1dzbB1 SER 276 HA -0.09 0.05 0.60 -0.75 4.49 4.28 1dzbB1 SER 276 HB2 -0.07 -0.02 0.10 -0.04 3.95 3.93 1dzbB1 SER 276 HB3 -0.07 0.01 0.07 -0.04 3.93 3.90 1dzbB1 SER 277 H -0.09 0.04 0.02 -0.55 8.46 7.88 1dzbB1 SER 277 HA -0.07 0.37 0.45 -0.75 4.49 4.48 1dzbB1 SER 277 HB2 -0.05 0.07 -0.00 -0.04 3.95 3.92 1dzbB1 SER 277 HB3 -0.05 0.00 0.04 -0.04 3.93 3.88 1dzbB1 LEU 278 H -0.09 0.80 0.08 -0.55 8.37 8.61 1dzbB1 LEU 278 HA -0.15 -0.06 0.17 -0.75 4.35 3.56 1dzbB1 LEU 278 HB2 -0.09 0.06 -0.09 -0.04 1.64 1.48 1dzbB1 LEU 278 HB3 -0.06 -0.14 -0.09 -0.04 1.64 1.31 1dzbB1 LEU 278 HG -0.06 0.07 -0.17 -0.04 1.64 1.44 1dzbB1 LEU 278 HD13 -0.07 0.00 -0.23 -0.04 0.93 0.59 1dzbB1 LEU 278 HD23 -0.02 -0.05 -0.48 -0.04 0.89 0.31 1dzbB1 GLU 279 H -0.11 0.05 0.12 -0.55 8.60 8.12 1dzbB1 GLU 279 HA -0.03 0.20 0.63 -0.75 4.29 4.34 1dzbB1 GLU 279 HB2 -0.02 -0.16 -0.01 -0.04 2.09 1.87 1dzbB1 GLU 279 HB3 -0.02 0.01 0.12 -0.04 1.99 2.06 1dzbB1 GLU 279 HG2 -0.07 0.05 0.01 -0.04 2.34 2.29 1dzbB1 GLU 279 HG3 -0.13 0.08 0.08 -0.04 2.34 2.32 1dzbB1 SER 280 H -0.00 0.19 0.13 -0.55 8.46 8.23 1dzbB1 SER 280 HA 0.01 0.16 0.44 -0.75 4.49 4.34 1dzbB1 SER 280 HB2 0.00 0.02 0.09 -0.04 3.95 4.03 1dzbB1 SER 280 HB3 0.01 0.01 0.13 -0.04 3.93 4.03 1dzbB1 ASP 281 H 0.02 0.03 -0.30 -0.55 8.40 7.61 1dzbB1 ASP 281 HA 0.03 0.16 0.48 -0.75 4.63 4.55 1dzbB1 ASP 281 HB2 0.08 0.01 -0.19 -0.04 2.71 2.57 1dzbB1 ASP 281 HB3 0.05 0.07 0.09 -0.04 2.70 2.87 1dzbB1 ASP 282 H 0.05 0.24 -0.50 -0.55 8.40 7.64 1dzbB1 ASP 282 HA 0.21 0.15 0.45 -0.75 4.63 4.69 1dzbB1 ASP 282 HB2 0.02 0.09 -0.13 -0.04 2.71 2.65 1dzbB1 ASP 282 HB3 0.14 -0.01 -0.03 -0.04 2.70 2.76 1dzbB1 THR 283 H 0.05 0.12 -0.42 -0.55 8.28 7.49 1dzbB1 THR 283 HA 0.07 0.15 0.50 -0.75 4.39 4.36 1dzbB1 THR 283 HB 0.03 -0.12 0.10 -0.04 4.32 4.29 1dzbB1 THR 283 HG23 0.03 0.00 0.09 -0.04 1.22 1.30 1dzbB1 THR 284 H 0.09 0.36 0.38 -0.55 8.28 8.56 1dzbB1 THR 284 HA -0.02 0.02 0.34 -0.75 4.39 3.97 1dzbB1 THR 284 HB -0.23 -0.08 0.11 -0.04 4.32 4.08 1dzbB1 THR 284 HG23 -0.09 0.03 -0.28 -0.04 1.22 0.84 1dzbB1 THR 285 H -0.12 0.73 0.31 -0.55 8.28 8.66 1dzbB1 THR 285 HA -0.03 0.32 0.99 -0.75 4.39 4.92 1dzbB1 THR 285 HB -0.03 -0.00 0.06 -0.04 4.32 4.30 1dzbB1 THR 285 HG23 -0.43 -0.01 -0.24 -0.04 1.22 0.51 1dzbB1 TYR 286 H 0.09 0.58 0.29 -0.55 8.29 8.70 1dzbB1 TYR 286 HA 0.08 0.31 1.09 -0.75 4.56 5.29 1dzbB1 TYR 286 HB2 0.02 0.02 0.12 -0.04 3.06 3.17 1dzbB1 TYR 286 HB3 0.20 -0.04 0.00 -0.04 2.98 3.09 1dzbB1 TYR 286 HD2 0.01 0.05 -0.15 -0.04 7.15 7.02 1dzbB1 TYR 286 HE2 0.07 0.07 -0.15 -0.04 6.85 6.81 1dzbB1 TYR 287 H 0.42 0.54 0.25 -0.55 8.29 8.96 1dzbB1 TYR 287 HA 0.25 0.10 0.84 -0.75 4.56 5.00 1dzbB1 TYR 287 HB2 0.27 -0.06 -0.01 -0.04 3.06 3.21 1dzbB1 TYR 287 HB3 0.31 0.12 -0.01 -0.04 2.98 3.35 1dzbB1 TYR 287 HD2 0.04 0.13 -0.15 -0.04 7.15 7.12 1dzbB1 TYR 287 HE2 -0.04 0.08 -0.17 -0.04 6.85 6.68 1dzbB1 CYS 288 H 0.08 0.08 0.12 -0.55 8.50 8.23 1dzbB1 CYS 288 HA -0.93 0.37 1.05 -0.75 4.58 4.32 1dzbB1 CYS 288 HB2 -0.77 -0.01 -0.05 -0.04 2.97 2.10 1dzbB1 CYS 288 HB3 -2.08 0.04 -0.04 -0.04 2.97 0.86 1dzbB1 LEU 289 H -0.51 0.42 0.23 -0.55 8.37 7.96 1dzbB1 LEU 289 HA -0.36 0.29 0.84 -0.75 4.35 4.37 1dzbB1 LEU 289 HB2 -0.45 0.06 -0.24 -0.04 1.64 0.97 1dzbB1 LEU 289 HB3 -0.32 -0.06 -0.08 -0.04 1.64 1.13 1dzbB1 LEU 289 HG -0.60 0.02 -0.79 -0.04 1.64 0.23 1dzbB1 LEU 289 HD13 -1.12 0.03 -0.32 -0.04 0.93 -0.52 1dzbB1 LEU 289 HD23 -1.01 -0.03 -0.25 -0.04 0.89 -0.43 1dzbB1 GLN 290 H -0.32 0.67 0.29 -0.55 8.47 8.56 1dzbB1 GLN 290 HA -0.36 0.33 0.89 -0.75 4.36 4.47 1dzbB1 GLN 290 HB2 -0.25 0.00 0.07 -0.04 2.15 1.93 1dzbB1 GLN 290 HB3 -0.24 -0.02 -0.01 -0.04 2.02 1.70 1dzbB1 GLN 290 HG2 -0.11 0.01 -0.08 -0.04 2.40 2.17 1dzbB1 GLN 290 HG3 -0.17 0.00 0.20 -0.04 2.39 2.38 1dzbB1 GLN 290 HE21 -0.05 0.52 0.11 -0.04 6.97 7.51 1dzbB1 GLN 290 HE22 -0.06 0.05 0.03 -0.04 7.69 7.68 1dzbB1 HIS 291 H -0.63 0.52 0.03 -0.55 8.41 7.79 1dzbB1 HIS 291 HA -1.29 0.12 0.56 -0.75 4.63 3.26 1dzbB1 HIS 291 HB2 -1.64 0.01 0.02 -0.04 3.26 1.62 1dzbB1 HIS 291 HB3 -1.20 0.02 -0.27 -0.04 3.20 1.71 1dzbB1 HIS 291 HD2 -0.48 0.03 -0.03 -0.04 6.97 6.45 1dzbB1 HIS 291 HE1 -0.09 -0.09 -0.30 -0.04 7.75 7.24 1dzbB1 GLY 292 H -0.30 0.09 -0.16 -0.55 8.43 7.52 1dzbB1 GLY 292 HA2 -0.04 0.03 0.71 -0.51 4.01 4.20 1dzbB1 GLY 292 HA3 -0.08 0.09 0.26 -0.51 4.01 3.77 1dzbB1 GLU 293 H -0.06 0.19 -0.02 -0.55 8.60 8.17 1dzbB1 GLU 293 HA 0.03 0.11 0.52 -0.75 4.29 4.20 1dzbB1 GLU 293 HB2 0.01 -0.06 -0.03 -0.04 2.09 1.97 1dzbB1 GLU 293 HB3 0.03 0.16 -0.08 -0.04 1.99 2.06 1dzbB1 GLU 293 HG2 0.03 -0.04 0.09 -0.04 2.34 2.38 1dzbB1 GLU 293 HG3 0.03 0.07 -0.08 -0.04 2.34 2.32 1dzbB1 SER 294 H 0.06 0.05 -0.01 -0.55 8.46 8.02 1dzbB1 SER 294 HA -0.10 -0.08 0.17 -0.75 4.49 3.72 1dzbB1 SER 294 HB2 0.04 -0.03 -0.04 -0.04 3.95 3.88 1dzbB1 SER 294 HB3 0.05 0.06 -0.29 -0.04 3.93 3.71 1dzbB1 PRO 295 HA 0.02 -0.06 0.26 -0.51 4.44 4.14 1dzbB1 PRO 295 HB2 0.29 0.20 -0.02 -0.04 2.28 2.71 1dzbB1 PRO 295 HB3 0.46 -0.03 0.03 -0.04 2.02 2.44 1dzbB1 PRO 295 HG2 0.13 0.04 0.05 -0.04 2.03 2.21 1dzbB1 PRO 295 HG3 0.19 -0.02 0.17 -0.04 2.03 2.33 1dzbB1 PRO 295 HD2 0.08 0.17 -0.35 -0.04 3.68 3.54 1dzbB1 PRO 295 HD3 0.13 0.09 0.42 -0.04 3.65 4.25 1dzbB1 TYR 296 H -1.58 -0.01 0.07 -0.55 8.29 6.21 1dzbB1 TYR 296 HA -0.43 0.17 0.60 -0.75 4.56 4.16 1dzbB1 TYR 296 HB2 -1.99 -0.09 0.02 -0.04 3.06 0.96 1dzbB1 TYR 296 HB3 -0.68 0.09 0.03 -0.04 2.98 2.38 1dzbB1 TYR 296 HD2 -0.26 0.05 -0.19 -0.04 7.15 6.70 1dzbB1 TYR 296 HE2 0.08 0.02 -0.18 -0.04 6.85 6.73 1dzbB1 THR 297 H -0.23 0.39 0.32 -0.55 8.28 8.21 1dzbB1 THR 297 HA 0.08 0.12 0.88 -0.75 4.39 4.72 1dzbB1 THR 297 HB 0.05 0.15 -0.16 -0.04 4.32 4.31 1dzbB1 THR 297 HG23 -0.04 0.02 -0.14 -0.04 1.22 1.02 1dzbB1 PHE 298 H 0.26 0.20 0.21 -0.55 8.34 8.47 1dzbB1 PHE 298 HA 0.04 0.14 1.02 -0.75 4.62 5.07 1dzbB1 PHE 298 HB2 0.14 0.07 0.17 -0.04 3.15 3.49 1dzbB1 PHE 298 HB3 0.13 0.22 -0.01 -0.04 3.06 3.35 1dzbB1 PHE 298 HD2 0.20 -0.00 -0.19 -0.04 7.28 7.24 1dzbB1 PHE 298 HE2 0.34 -0.02 -0.33 -0.04 7.38 7.32 1dzbB1 PHE 298 HZ 0.52 -0.01 -0.24 -0.04 7.32 7.54 1dzbB1 GLY 299 H 0.16 0.41 0.22 -0.55 8.43 8.67 1dzbB1 GLY 299 HA2 0.13 0.30 0.57 -0.51 4.01 4.50 1dzbB1 GLY 299 HA3 0.13 -0.09 0.25 -0.51 4.01 3.79 1dzbB1 GLY 300 H 0.14 0.12 0.26 -0.55 8.43 8.41 1dzbB1 GLY 300 HA2 0.19 0.07 0.39 -0.51 4.01 4.16 1dzbB1 GLY 300 HA3 0.13 0.02 0.45 -0.51 4.01 4.10 1dzbB1 GLY 301 H 0.16 -0.13 -0.37 -0.55 8.43 7.53 1dzbB1 GLY 301 HA2 -0.26 0.18 0.47 -0.51 4.01 3.88 1dzbB1 GLY 301 HA3 -0.33 0.10 0.54 -0.51 4.01 3.81 1dzbB1 THR 302 H -0.18 0.35 0.25 -0.55 8.28 8.15 1dzbB1 THR 302 HA -0.02 0.42 0.90 -0.75 4.39 4.93 1dzbB1 THR 302 HB 0.07 -0.16 0.12 -0.04 4.32 4.31 1dzbB1 THR 302 HG23 -0.03 -0.01 -0.30 -0.04 1.22 0.84 1dzbB1 LYS 303 H -0.04 0.54 0.25 -0.55 8.42 8.61 1dzbB1 LYS 303 HA -0.02 0.18 0.80 -0.75 4.32 4.53 1dzbB1 LYS 303 HB2 -0.04 0.07 0.17 -0.04 1.87 2.03 1dzbB1 LYS 303 HB3 -0.08 -0.11 0.19 -0.04 1.79 1.76 1dzbB1 LYS 303 HG2 -0.03 0.06 -0.06 -0.04 1.46 1.39 1dzbB1 LYS 303 HG3 -0.02 0.00 -0.03 -0.04 1.46 1.38 1dzbB1 LYS 303 HD2 -0.07 -0.01 -0.19 -0.04 1.69 1.38 1dzbB1 LYS 303 HD3 -0.02 -0.00 -0.10 -0.04 1.68 1.52 1dzbB1 LYS 303 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.88 1dzbB1 LYS 303 HE3 -0.03 -0.03 -0.05 -0.04 2.99 2.84 1dzbB1 LEU 304 H 0.04 0.79 0.45 -0.55 8.37 9.10 1dzbB1 LEU 304 HA -0.06 0.22 0.92 -0.75 4.35 4.68 1dzbB1 LEU 304 HB2 0.15 0.12 0.19 -0.04 1.64 2.05 1dzbB1 LEU 304 HB3 0.06 -0.07 -0.02 -0.04 1.64 1.56 1dzbB1 LEU 304 HG -0.04 -0.06 -0.17 -0.04 1.64 1.33 1dzbB1 LEU 304 HD13 -0.08 0.01 -0.21 -0.04 0.93 0.61 1dzbB1 LEU 304 HD23 -0.16 0.01 -0.13 -0.04 0.89 0.57 1dzbB1 GLU 305 H -0.10 0.62 0.37 -0.55 8.60 8.93 1dzbB1 GLU 305 HA 0.01 0.09 1.04 -0.75 4.29 4.67 1dzbB1 GLU 305 HB2 -0.19 -0.01 0.12 -0.04 2.09 1.96 1dzbB1 GLU 305 HB3 0.08 0.18 -0.06 -0.04 1.99 2.15 1dzbB1 GLU 305 HG2 -0.06 -0.04 -0.39 -0.04 2.34 1.80 1dzbB1 GLU 305 HG3 -0.07 -0.04 -0.09 -0.04 2.34 2.09 1dzbB1 ILE 306 H 0.04 0.03 0.08 -0.55 8.25 7.85 1dzbB1 ILE 306 HA 0.04 0.09 0.34 -0.75 4.18 3.89 1dzbB1 ILE 306 HB 0.03 0.03 0.11 -0.04 1.89 2.02 1dzbB1 ILE 306 HG12 0.03 -0.01 0.10 -0.04 1.49 1.56 1dzbB1 ILE 306 HG13 0.02 -0.02 0.04 -0.04 1.21 1.21 1dzbB1 ILE 306 HG23 0.02 -0.02 0.02 -0.04 0.93 0.90 1dzbB1 ILE 306 HD13 0.02 -0.04 -0.26 -0.04 0.88 0.56