============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 23 0.840 35.879 49.496 15.619 -99.200 -91.000 TYR 51 0.840 39.869 32.541 13.500 -99.200 -91.000 PHE 62 1.000 39.173 43.305 8.224 -99.200 -91.000 TYR 71 0.840 46.979 51.956 1.633 -99.200 -91.000 PHE 74 1.000 37.724 54.914 8.898 -99.200 -91.000 HIS 82 0.900 37.923 68.372 3.868 -99.200 -91.000 PHE 84 1.000 40.886 59.286 8.840 -99.200 -91.000 PHE 96 1.000 59.022 37.737 12.891 -99.200 -91.000 PHE 121 1.000 43.476 40.526 11.650 -99.200 -91.000 PHE 122 1.000 46.272 45.452 17.523 -99.200 -91.000 TYR 138 0.840 36.993 63.197 8.582 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dpbB1 ALA 1 HA -0.00 -0.08 0.19 -0.75 4.34 3.70 3dpbB1 ALA 1 HB3 -0.00 -0.01 -0.03 -0.04 1.41 1.33 3dpbB1 ASP 2 H -0.00 0.11 0.10 -0.55 8.40 8.06 3dpbB1 ASP 2 HA -0.00 0.14 0.84 -0.75 4.63 4.86 3dpbB1 ASP 2 HB2 -0.00 -0.04 0.12 -0.04 2.71 2.75 3dpbB1 ASP 2 HB3 -0.00 0.04 0.00 -0.04 2.70 2.70 3dpbB1 LEU 3 H -0.00 0.22 0.17 -0.55 8.37 8.22 3dpbB1 LEU 3 HA -0.00 0.16 0.83 -0.75 4.35 4.59 3dpbB1 LEU 3 HB2 -0.00 -0.01 0.04 -0.04 1.64 1.63 3dpbB1 LEU 3 HB3 -0.00 0.02 0.05 -0.04 1.64 1.67 3dpbB1 LEU 3 HG -0.00 0.02 -0.23 -0.04 1.64 1.39 3dpbB1 LEU 3 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.85 3dpbB1 LEU 3 HD23 -0.00 0.04 -0.05 -0.04 0.89 0.84 3dpbB1 THR 4 H -0.00 0.25 0.18 -0.55 8.28 8.16 3dpbB1 THR 4 HA -0.00 0.19 0.93 -0.75 4.39 4.76 3dpbB1 THR 4 HB -0.00 0.05 0.06 -0.04 4.32 4.40 3dpbB1 THR 4 HG23 -0.00 0.02 -0.26 -0.04 1.22 0.94 3dpbB1 ALA 5 H -0.00 0.33 0.24 -0.55 8.40 8.42 3dpbB1 ALA 5 HA -0.00 0.12 0.43 -0.75 4.34 4.14 3dpbB1 ALA 5 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 3dpbB1 SER 6 H -0.00 0.27 0.17 -0.55 8.46 8.35 3dpbB1 SER 6 HA -0.00 0.12 0.69 -0.75 4.49 4.55 3dpbB1 SER 6 HB2 0.00 0.03 0.09 -0.04 3.95 4.03 3dpbB1 SER 6 HB3 -0.00 0.04 -0.29 -0.04 3.93 3.64 3dpbB1 THR 7 H -0.00 0.27 0.19 -0.55 8.28 8.19 3dpbB1 THR 7 HA -0.00 0.13 0.58 -0.75 4.39 4.35 3dpbB1 THR 7 HB -0.00 0.02 -0.20 -0.04 4.32 4.10 3dpbB1 THR 7 HG23 -0.00 -0.01 -0.17 -0.04 1.22 1.00 3dpbB1 THR 8 H 0.00 0.20 0.12 -0.55 8.28 8.05 3dpbB1 THR 8 HA 0.00 0.14 0.86 -0.75 4.39 4.64 3dpbB1 THR 8 HB 0.00 -0.01 0.13 -0.04 4.32 4.40 3dpbB1 THR 8 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 3dpbB1 VAL 9 H 0.00 0.21 0.09 -0.55 8.24 7.99 3dpbB1 VAL 9 HA 0.00 0.12 0.78 -0.75 4.13 4.28 3dpbB1 VAL 9 HB -0.00 -0.01 0.12 -0.04 2.12 2.19 3dpbB1 VAL 9 HG13 -0.00 0.00 -0.17 -0.04 0.97 0.77 3dpbB1 VAL 9 HG23 -0.00 0.01 -0.11 -0.04 0.95 0.81 3dpbB1 THR 10 H 0.00 0.20 0.15 -0.55 8.28 8.08 3dpbB1 THR 10 HA 0.00 0.18 0.92 -0.75 4.39 4.74 3dpbB1 THR 10 HB 0.00 -0.01 0.05 -0.04 4.32 4.32 3dpbB1 THR 10 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 3dpbB1 VAL 11 H 0.00 0.27 0.14 -0.55 8.24 8.11 3dpbB1 VAL 11 HA 0.00 0.14 0.84 -0.75 4.13 4.35 3dpbB1 VAL 11 HB 0.00 -0.01 0.02 -0.04 2.12 2.09 3dpbB1 VAL 11 HG13 -0.00 0.01 -0.15 -0.04 0.97 0.79 3dpbB1 VAL 11 HG23 -0.00 0.01 -0.24 -0.04 0.95 0.68 3dpbB1 THR 12 H 0.00 0.18 0.12 -0.55 8.28 8.04 3dpbB1 THR 12 HA 0.00 0.13 0.78 -0.75 4.39 4.55 3dpbB1 THR 12 HB 0.00 -0.01 0.13 -0.04 4.32 4.40 3dpbB1 THR 12 HG23 0.00 0.00 -0.15 -0.04 1.22 1.04 3dpbB1 VAL 13 H 0.00 0.25 0.13 -0.55 8.24 8.07 3dpbB1 VAL 13 HA 0.00 0.15 0.87 -0.75 4.13 4.40 3dpbB1 VAL 13 HB 0.00 -0.01 0.11 -0.04 2.12 2.19 3dpbB1 VAL 13 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 3dpbB1 VAL 13 HG23 0.00 0.02 -0.19 -0.04 0.95 0.73 3dpbB1 VAL 14 H 0.00 0.19 0.12 -0.55 8.24 8.00 3dpbB1 VAL 14 HA 0.00 0.21 1.04 -0.75 4.13 4.63 3dpbB1 VAL 14 HB 0.00 0.06 -0.02 -0.04 2.12 2.12 3dpbB1 VAL 14 HG13 0.00 0.01 -0.23 -0.04 0.97 0.71 3dpbB1 VAL 14 HG23 0.00 -0.00 -0.12 -0.04 0.95 0.78 3dpbB1 GLU 15 H 0.00 0.17 0.15 -0.55 8.60 8.38 3dpbB1 GLU 15 HA 0.00 0.19 0.89 -0.75 4.29 4.61 3dpbB1 GLU 15 HB2 0.01 -0.05 0.15 -0.04 2.09 2.15 3dpbB1 GLU 15 HB3 0.01 0.07 0.01 -0.04 1.99 2.03 3dpbB1 GLU 15 HG2 0.00 0.05 0.06 -0.04 2.34 2.41 3dpbB1 GLU 15 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 3dpbB1 PRO 16 HA 0.00 0.12 0.61 -0.51 4.44 4.67 3dpbB1 PRO 16 HB2 0.00 0.01 -0.15 -0.04 2.28 2.10 3dpbB1 PRO 16 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 3dpbB1 PRO 16 HG2 -0.00 0.03 0.03 -0.04 2.03 2.04 3dpbB1 PRO 16 HG3 0.00 0.05 0.01 -0.04 2.03 2.05 3dpbB1 PRO 16 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 3dpbB1 PRO 16 HD3 0.00 0.29 0.24 -0.04 3.65 4.14 3dpbB1 ALA 17 H 0.01 0.16 0.08 -0.55 8.40 8.10 3dpbB1 ALA 17 HA 0.02 0.14 0.76 -0.75 4.34 4.50 3dpbB1 ALA 17 HB3 0.01 0.01 0.11 -0.04 1.41 1.49 3dpbB1 ARG 18 H 0.02 0.30 -0.00 -0.55 8.46 8.22 3dpbB1 ARG 18 HA 0.01 0.11 0.70 -0.75 4.34 4.40 3dpbB1 ARG 18 HB2 -0.00 0.16 0.12 -0.04 1.90 2.14 3dpbB1 ARG 18 HB3 -0.00 -0.03 -0.04 -0.04 1.80 1.68 3dpbB1 ARG 18 HG2 0.00 -0.00 -0.13 -0.04 1.67 1.50 3dpbB1 ARG 18 HG3 -0.00 0.04 -0.14 -0.04 1.67 1.52 3dpbB1 ARG 18 HD2 -0.01 0.03 -0.00 -0.04 3.22 3.20 3dpbB1 ARG 18 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 3dpbB1 ILE 19 H 0.01 0.26 0.13 -0.55 8.25 8.10 3dpbB1 ILE 19 HA 0.06 0.28 0.97 -0.75 4.18 4.73 3dpbB1 ILE 19 HB 0.01 -0.02 0.09 -0.04 1.89 1.94 3dpbB1 ILE 19 HG12 0.03 -0.05 -0.53 -0.04 1.49 0.90 3dpbB1 ILE 19 HG13 0.02 -0.00 -0.07 -0.04 1.21 1.11 3dpbB1 ILE 19 HG23 0.03 -0.00 -0.13 -0.04 0.93 0.79 3dpbB1 ILE 19 HD13 0.10 0.03 -0.03 -0.04 0.88 0.94 3dpbB1 THR 20 H 0.04 0.54 0.10 -0.55 8.28 8.41 3dpbB1 THR 20 HA 0.02 0.22 0.91 -0.75 4.39 4.79 3dpbB1 THR 20 HB 0.02 0.03 0.03 -0.04 4.32 4.36 3dpbB1 THR 20 HG23 0.00 0.01 -0.21 -0.04 1.22 0.98 3dpbB1 LEU 21 H 0.04 0.28 0.15 -0.55 8.37 8.30 3dpbB1 LEU 21 HA 0.09 0.33 0.90 -0.75 4.35 4.92 3dpbB1 LEU 21 HB2 0.05 0.04 -0.20 -0.04 1.64 1.49 3dpbB1 LEU 21 HB3 0.05 -0.02 0.03 -0.04 1.64 1.66 3dpbB1 LEU 21 HG 0.13 0.01 -0.27 -0.04 1.64 1.46 3dpbB1 LEU 21 HD13 0.17 0.02 -0.15 -0.04 0.93 0.92 3dpbB1 LEU 21 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.79 3dpbB1 THR 22 H 0.09 0.61 0.31 -0.55 8.28 8.75 3dpbB1 THR 22 HA 0.09 0.19 0.94 -0.75 4.39 4.85 3dpbB1 THR 22 HB 0.05 -0.05 0.12 -0.04 4.32 4.40 3dpbB1 THR 22 HG23 0.04 0.01 -0.09 -0.04 1.22 1.14 3dpbB1 TYR 23 H 0.19 0.22 0.12 -0.55 8.29 8.27 3dpbB1 TYR 23 HA 0.07 0.27 1.00 -0.75 4.56 5.15 3dpbB1 TYR 23 HB2 0.08 -0.02 -0.05 -0.04 3.06 3.03 3dpbB1 TYR 23 HB3 0.06 -0.00 0.11 -0.04 2.98 3.11 3dpbB1 TYR 23 HD2 0.08 0.00 -0.17 -0.04 7.15 7.03 3dpbB1 TYR 23 HE2 0.10 -0.03 -0.18 -0.04 6.85 6.69 3dpbB1 LYS 24 H -0.23 0.71 0.24 -0.55 8.42 8.59 3dpbB1 LYS 24 HA -0.17 0.10 0.88 -0.75 4.32 4.38 3dpbB1 LYS 24 HB2 -0.05 -0.02 0.01 -0.04 1.87 1.77 3dpbB1 LYS 24 HB3 -0.08 0.03 0.19 -0.04 1.79 1.89 3dpbB1 LYS 24 HG2 -0.06 -0.02 -0.10 -0.04 1.46 1.24 3dpbB1 LYS 24 HG3 -0.08 0.10 -0.04 -0.04 1.46 1.40 3dpbB1 LYS 24 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 3dpbB1 LYS 24 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 3dpbB1 LYS 24 HE2 -0.01 0.07 -0.04 -0.04 2.99 2.97 3dpbB1 LYS 24 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3dpbB1 GLU 25 H -0.21 0.11 0.13 -0.55 8.60 8.08 3dpbB1 GLU 25 HA -0.34 0.01 0.41 -0.75 4.29 3.61 3dpbB1 GLU 25 HB2 -0.04 0.02 0.02 -0.04 2.09 2.04 3dpbB1 GLU 25 HB3 0.01 0.09 0.12 -0.04 1.99 2.17 3dpbB1 GLU 25 HG2 0.06 -0.02 0.05 -0.04 2.34 2.39 3dpbB1 GLU 25 HG3 -0.03 -0.04 0.12 -0.04 2.34 2.35 3dpbB1 GLY 26 H -0.02 0.50 0.30 -0.55 8.43 8.66 3dpbB1 GLY 26 HA2 -0.02 0.06 0.75 -0.51 4.01 4.29 3dpbB1 GLY 26 HA3 -0.01 0.22 0.24 -0.51 4.01 3.95 3dpbB1 ALA 27 H -0.01 0.07 0.12 -0.55 8.40 8.03 3dpbB1 ALA 27 HA -0.01 0.07 0.47 -0.75 4.34 4.12 3dpbB1 ALA 27 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.45 3dpbB1 PRO 28 HA -0.00 0.05 0.51 -0.51 4.44 4.50 3dpbB1 PRO 28 HB2 -0.01 0.03 -0.10 -0.04 2.28 2.16 3dpbB1 PRO 28 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 3dpbB1 PRO 28 HG2 -0.01 -0.00 0.04 -0.04 2.03 2.02 3dpbB1 PRO 28 HG3 0.00 0.04 0.06 -0.04 2.03 2.08 3dpbB1 PRO 28 HD2 -0.01 0.04 0.23 -0.04 3.68 3.90 3dpbB1 PRO 28 HD3 0.00 0.16 0.16 -0.04 3.65 3.93 3dpbB1 ILE 29 H -0.04 0.11 0.12 -0.55 8.25 7.89 3dpbB1 ILE 29 HA -0.09 0.13 0.62 -0.75 4.18 4.09 3dpbB1 ILE 29 HB -0.16 -0.02 0.11 -0.04 1.89 1.77 3dpbB1 ILE 29 HG12 -0.24 -0.05 -0.07 -0.04 1.49 1.09 3dpbB1 ILE 29 HG13 -0.11 0.08 -0.14 -0.04 1.21 1.00 3dpbB1 ILE 29 HG23 -0.28 -0.02 -0.23 -0.04 0.93 0.36 3dpbB1 ILE 29 HD13 -0.08 -0.01 -0.03 -0.04 0.88 0.72 3dpbB1 THR 30 H -0.07 0.16 0.13 -0.55 8.28 7.95 3dpbB1 THR 30 HA -0.05 0.14 0.79 -0.75 4.39 4.51 3dpbB1 THR 30 HB -0.04 0.03 -0.04 -0.04 4.32 4.23 3dpbB1 THR 30 HG23 -0.04 -0.01 -0.04 -0.04 1.22 1.09 3dpbB1 ILE 31 H -0.06 0.14 0.12 -0.55 8.25 7.91 3dpbB1 ILE 31 HA -0.09 0.10 0.60 -0.75 4.18 4.04 3dpbB1 ILE 31 HB -0.05 -0.06 0.10 -0.04 1.89 1.84 3dpbB1 ILE 31 HG12 -0.11 0.03 -0.21 -0.04 1.49 1.16 3dpbB1 ILE 31 HG13 -0.10 -0.05 -0.15 -0.04 1.21 0.87 3dpbB1 ILE 31 HG23 -0.05 0.06 -0.23 -0.04 0.93 0.66 3dpbB1 ILE 31 HD13 -0.04 0.02 -0.18 -0.04 0.88 0.65 3dpbB1 MET 32 H -0.07 0.67 0.27 -0.55 8.47 8.79 3dpbB1 MET 32 HA -0.04 0.12 0.44 -0.75 4.52 4.28 3dpbB1 MET 32 HB2 -0.04 -0.09 0.07 -0.04 2.15 2.05 3dpbB1 MET 32 HB3 -0.03 -0.08 0.15 -0.04 2.03 2.02 3dpbB1 MET 32 HG2 -0.05 0.02 -0.02 -0.04 2.63 2.55 3dpbB1 MET 32 HG3 -0.06 0.13 0.06 -0.04 2.56 2.64 3dpbB1 MET 32 HE3 -0.03 0.00 -0.00 -0.04 2.10 2.03 3dpbB1 ASP 33 H -0.03 0.14 0.15 -0.55 8.40 8.12 3dpbB1 ASP 33 HA -0.02 0.20 0.33 -0.75 4.63 4.38 3dpbB1 ASP 33 HB2 -0.02 0.00 0.13 -0.04 2.71 2.78 3dpbB1 ASP 33 HB3 -0.02 -0.00 0.05 -0.04 2.70 2.69 3dpbB1 ASN 34 H -0.03 -0.00 -0.22 -0.55 8.53 7.73 3dpbB1 ASN 34 HA -0.02 0.27 0.89 -0.75 4.76 5.15 3dpbB1 ASN 34 HB2 -0.02 0.06 0.15 -0.04 2.88 3.03 3dpbB1 ASN 34 HB3 -0.02 0.01 0.06 -0.04 2.79 2.80 3dpbB1 ASN 34 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 3dpbB1 ASN 34 HD22 -0.02 0.05 0.01 -0.04 7.74 7.74 3dpbB1 GLY 35 H -0.03 0.49 -0.39 -0.55 8.43 7.94 3dpbB1 GLY 35 HA2 -0.04 0.10 0.24 -0.51 4.01 3.80 3dpbB1 GLY 35 HA3 -0.03 0.13 0.64 -0.51 4.01 4.23 3dpbB1 ASN 36 H -0.04 -0.03 -0.26 -0.55 8.53 7.65 3dpbB1 ASN 36 HA -0.07 0.10 0.80 -0.75 4.76 4.84 3dpbB1 ASN 36 HB2 -0.05 -0.09 -0.02 -0.04 2.88 2.68 3dpbB1 ASN 36 HB3 -0.06 0.20 0.04 -0.04 2.79 2.92 3dpbB1 ASN 36 HD21 -0.02 0.05 -0.02 -0.04 7.03 7.00 3dpbB1 ASN 36 HD22 -0.03 -0.03 -0.03 -0.04 7.74 7.61 3dpbB1 ILE 37 H -0.13 0.10 0.16 -0.55 8.25 7.84 3dpbB1 ILE 37 HA -0.14 0.20 0.89 -0.75 4.18 4.38 3dpbB1 ILE 37 HB -0.27 0.03 0.02 -0.04 1.89 1.63 3dpbB1 ILE 37 HG12 -0.25 0.30 -0.29 -0.04 1.49 1.21 3dpbB1 ILE 37 HG13 -0.60 -0.02 -0.08 -0.04 1.21 0.46 3dpbB1 ILE 37 HG23 -0.31 0.00 -0.15 -0.04 0.93 0.43 3dpbB1 ILE 37 HD13 -0.22 -0.05 0.02 -0.04 0.88 0.59 3dpbB1 ASP 38 H -0.11 0.15 0.10 -0.55 8.40 8.00 3dpbB1 ASP 38 HA -0.06 0.09 0.47 -0.75 4.63 4.37 3dpbB1 ASP 38 HB2 -0.06 -0.01 0.11 -0.04 2.71 2.71 3dpbB1 ASP 38 HB3 -0.06 0.02 -0.02 -0.04 2.70 2.60 3dpbB1 THR 39 H -0.04 0.11 0.16 -0.55 8.28 7.97 3dpbB1 THR 39 HA -0.03 0.15 0.63 -0.75 4.39 4.38 3dpbB1 THR 39 HB -0.03 0.01 0.10 -0.04 4.32 4.36 3dpbB1 THR 39 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.10 3dpbB1 GLU 40 H 0.00 0.72 0.22 -0.55 8.60 8.99 3dpbB1 GLU 40 HA 0.01 0.05 0.31 -0.75 4.29 3.91 3dpbB1 GLU 40 HB2 -0.01 0.25 -0.18 -0.04 2.09 2.10 3dpbB1 GLU 40 HB3 -0.01 -0.04 0.14 -0.04 1.99 2.05 3dpbB1 GLU 40 HG2 0.00 -0.05 -0.19 -0.04 2.34 2.06 3dpbB1 GLU 40 HG3 -0.00 -0.00 -0.09 -0.04 2.34 2.20 3dpbB1 LEU 41 H -0.03 0.07 -0.54 -0.55 8.37 7.32 3dpbB1 LEU 41 HA -0.03 0.10 0.55 -0.75 4.35 4.22 3dpbB1 LEU 41 HB2 -0.06 -0.10 -0.02 -0.04 1.64 1.41 3dpbB1 LEU 41 HB3 -0.05 0.10 -0.15 -0.04 1.64 1.50 3dpbB1 LEU 41 HG -0.07 0.04 -0.33 -0.04 1.64 1.23 3dpbB1 LEU 41 HD13 -0.13 -0.02 -0.04 -0.04 0.93 0.69 3dpbB1 LEU 41 HD23 -0.06 0.01 -0.04 -0.04 0.89 0.76 3dpbB1 LEU 42 H -0.02 0.16 0.13 -0.55 8.37 8.09 3dpbB1 LEU 42 HA 0.05 0.18 0.71 -0.75 4.35 4.53 3dpbB1 LEU 42 HB2 -0.03 0.04 0.13 -0.04 1.64 1.74 3dpbB1 LEU 42 HB3 -0.00 -0.04 0.20 -0.04 1.64 1.76 3dpbB1 LEU 42 HG 0.06 -0.04 -0.19 -0.04 1.64 1.44 3dpbB1 LEU 42 HD13 0.19 0.04 -0.03 -0.04 0.93 1.08 3dpbB1 LEU 42 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.82 3dpbB1 VAL 43 H 0.05 0.51 0.32 -0.55 8.24 8.57 3dpbB1 VAL 43 HA 0.01 0.08 0.46 -0.75 4.13 3.92 3dpbB1 VAL 43 HB 0.08 0.02 -0.02 -0.04 2.12 2.15 3dpbB1 VAL 43 HG13 -0.07 -0.02 -0.12 -0.04 0.97 0.72 3dpbB1 VAL 43 HG23 -0.00 0.03 -0.10 -0.04 0.95 0.84 3dpbB1 GLY 44 H 0.13 0.35 0.12 -0.55 8.43 8.49 3dpbB1 GLY 44 HA2 -0.04 0.20 0.42 -0.51 4.01 4.08 3dpbB1 GLY 44 HA3 0.12 0.00 0.26 -0.51 4.01 3.88 3dpbB1 THR 45 H -0.12 0.66 0.26 -0.55 8.28 8.53 3dpbB1 THR 45 HA 0.10 0.23 1.17 -0.75 4.39 5.14 3dpbB1 THR 45 HB 0.03 -0.05 0.15 -0.04 4.32 4.42 3dpbB1 THR 45 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.05 3dpbB1 LEU 46 H 0.07 0.70 0.36 -0.55 8.37 8.95 3dpbB1 LEU 46 HA 0.24 0.25 0.93 -0.75 4.35 5.01 3dpbB1 LEU 46 HB2 0.22 0.00 0.14 -0.04 1.64 1.96 3dpbB1 LEU 46 HB3 0.31 -0.00 -0.06 -0.04 1.64 1.84 3dpbB1 LEU 46 HG 0.34 -0.06 -0.20 -0.04 1.64 1.69 3dpbB1 LEU 46 HD13 0.10 -0.00 -0.16 -0.04 0.93 0.83 3dpbB1 LEU 46 HD23 0.26 0.01 -0.12 -0.04 0.89 1.00 3dpbB1 THR 47 H 0.12 0.75 0.37 -0.55 8.28 8.97 3dpbB1 THR 47 HA 0.01 0.25 0.98 -0.75 4.39 4.88 3dpbB1 THR 47 HB 0.04 -0.09 0.13 -0.04 4.32 4.35 3dpbB1 THR 47 HG23 -0.00 -0.00 -0.25 -0.04 1.22 0.92 3dpbB1 LEU 48 H 0.13 0.60 0.21 -0.55 8.37 8.77 3dpbB1 LEU 48 HA 0.15 0.24 0.93 -0.75 4.35 4.92 3dpbB1 LEU 48 HB2 0.33 -0.03 0.06 -0.04 1.64 1.95 3dpbB1 LEU 48 HB3 0.32 -0.02 0.16 -0.04 1.64 2.05 3dpbB1 LEU 48 HG 0.38 0.04 -0.09 -0.04 1.64 1.93 3dpbB1 LEU 48 HD13 0.09 0.04 0.02 -0.04 0.93 1.04 3dpbB1 LEU 48 HD23 0.11 -0.02 -0.10 -0.04 0.89 0.84 3dpbB1 GLY 49 H 0.09 0.63 0.28 -0.55 8.43 8.89 3dpbB1 GLY 49 HA2 -0.20 0.28 0.82 -0.51 4.01 4.40 3dpbB1 GLY 49 HA3 -0.06 -0.00 0.33 -0.51 4.01 3.77 3dpbB1 GLY 50 H -0.23 0.33 0.15 -0.55 8.43 8.13 3dpbB1 GLY 50 HA2 -0.08 -0.02 0.30 -0.51 4.01 3.70 3dpbB1 GLY 50 HA3 -0.03 0.02 0.17 -0.51 4.01 3.66 3dpbB1 TYR 51 H -0.26 0.03 -0.61 -0.55 8.29 6.91 3dpbB1 TYR 51 HA 0.00 0.10 0.28 -0.75 4.56 4.19 3dpbB1 TYR 51 HB2 0.01 -0.06 0.03 -0.04 3.06 3.00 3dpbB1 TYR 51 HB3 0.01 0.04 0.01 -0.04 2.98 3.00 3dpbB1 TYR 51 HD2 0.02 0.09 -0.40 -0.04 7.15 6.81 3dpbB1 TYR 51 HE2 0.02 0.06 -0.32 -0.04 6.85 6.57 3dpbB1 LYS 52 H 0.16 0.06 0.15 -0.55 8.42 8.24 3dpbB1 LYS 52 HA 0.05 0.12 0.61 -0.75 4.32 4.34 3dpbB1 LYS 52 HB2 0.05 0.03 0.13 -0.04 1.87 2.05 3dpbB1 LYS 52 HB3 0.07 -0.07 0.03 -0.04 1.79 1.77 3dpbB1 LYS 52 HG2 0.04 0.10 0.02 -0.04 1.46 1.58 3dpbB1 LYS 52 HG3 0.03 0.01 0.08 -0.04 1.46 1.54 3dpbB1 LYS 52 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 3dpbB1 LYS 52 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.61 3dpbB1 LYS 52 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 3dpbB1 LYS 52 HE3 0.02 0.04 0.01 -0.04 2.99 3.02 3dpbB1 THR 53 H 0.05 0.13 0.17 -0.55 8.28 8.09 3dpbB1 THR 53 HA 0.15 0.06 0.43 -0.75 4.39 4.27 3dpbB1 THR 53 HB 0.04 0.02 0.11 -0.04 4.32 4.44 3dpbB1 THR 53 HG23 0.05 0.02 -0.02 -0.04 1.22 1.23 3dpbB1 GLY 54 H 0.08 0.20 0.13 -0.55 8.43 8.30 3dpbB1 GLY 54 HA2 0.03 -0.02 0.32 -0.51 4.01 3.83 3dpbB1 GLY 54 HA3 0.03 0.17 0.74 -0.51 4.01 4.45 3dpbB1 THR 55 H 0.07 0.54 0.01 -0.55 8.28 8.35 3dpbB1 THR 55 HA -0.04 -0.02 0.51 -0.75 4.39 4.08 3dpbB1 THR 55 HB -0.38 -0.01 -0.00 -0.04 4.32 3.89 3dpbB1 THR 55 HG23 -0.23 0.03 -0.10 -0.04 1.22 0.88 3dpbB1 THR 56 H -0.05 0.11 0.23 -0.55 8.28 8.01 3dpbB1 THR 56 HA -0.02 0.21 0.98 -0.75 4.39 4.80 3dpbB1 THR 56 HB -0.00 -0.01 0.15 -0.04 4.32 4.41 3dpbB1 THR 56 HG23 -0.00 0.04 -0.02 -0.04 1.22 1.20 3dpbB1 SER 57 H 0.02 0.55 0.30 -0.55 8.46 8.78 3dpbB1 SER 57 HA 0.05 0.12 0.54 -0.75 4.49 4.45 3dpbB1 SER 57 HB2 0.09 0.18 -0.06 -0.04 3.95 4.11 3dpbB1 SER 57 HB3 0.12 -0.00 -0.04 -0.04 3.93 3.97 3dpbB1 THR 58 H 0.00 0.05 -0.05 -0.55 8.28 7.73 3dpbB1 THR 58 HA -0.01 0.21 0.78 -0.75 4.39 4.61 3dpbB1 THR 58 HB -0.01 0.06 0.11 -0.04 4.32 4.44 3dpbB1 THR 58 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 3dpbB1 SER 59 H -0.03 0.15 -0.42 -0.55 8.46 7.61 3dpbB1 SER 59 HA -0.03 0.17 0.65 -0.75 4.49 4.53 3dpbB1 SER 59 HB2 -0.03 0.21 0.22 -0.04 3.95 4.30 3dpbB1 SER 59 HB3 -0.03 -0.09 0.07 -0.04 3.93 3.84 3dpbB1 VAL 60 H -0.04 0.24 -0.46 -0.55 8.24 7.43 3dpbB1 VAL 60 HA -0.11 0.33 0.94 -0.75 4.13 4.53 3dpbB1 VAL 60 HB -0.04 0.03 0.13 -0.04 2.12 2.20 3dpbB1 VAL 60 HG13 -0.16 -0.01 -0.18 -0.04 0.97 0.57 3dpbB1 VAL 60 HG23 -0.06 0.01 -0.15 -0.04 0.95 0.71 3dpbB1 ASN 61 H -0.17 0.61 0.19 -0.55 8.53 8.61 3dpbB1 ASN 61 HA -0.00 0.22 0.79 -0.75 4.76 5.01 3dpbB1 ASN 61 HB2 -0.05 0.08 -0.24 -0.04 2.88 2.63 3dpbB1 ASN 61 HB3 -0.07 -0.04 0.03 -0.04 2.79 2.67 3dpbB1 ASN 61 HD21 -0.02 0.00 -0.19 -0.04 7.03 6.78 3dpbB1 ASN 61 HD22 -0.03 0.05 -0.12 -0.04 7.74 7.59 3dpbB1 PHE 62 H 0.26 0.60 0.13 -0.55 8.34 8.77 3dpbB1 PHE 62 HA -0.07 0.33 0.89 -0.75 4.62 5.02 3dpbB1 PHE 62 HB2 -0.10 -0.02 0.17 -0.04 3.15 3.16 3dpbB1 PHE 62 HB3 -0.08 -0.01 -0.06 -0.04 3.06 2.87 3dpbB1 PHE 62 HD2 -0.13 0.13 -0.09 -0.04 7.28 7.14 3dpbB1 PHE 62 HE2 -0.27 -0.00 -0.14 -0.04 7.38 6.93 3dpbB1 PHE 62 HZ -0.11 -0.01 -0.13 -0.04 7.32 7.02 3dpbB1 THR 63 H -0.00 0.68 0.38 -0.55 8.28 8.79 3dpbB1 THR 63 HA 0.00 0.09 1.04 -0.75 4.39 4.77 3dpbB1 THR 63 HB -0.02 0.08 0.07 -0.04 4.32 4.41 3dpbB1 THR 63 HG23 -0.02 -0.01 -0.26 -0.04 1.22 0.89 3dpbB1 ASP 64 H -0.02 0.25 0.25 -0.55 8.40 8.34 3dpbB1 ASP 64 HA -0.05 0.27 0.64 -0.75 4.63 4.74 3dpbB1 ASP 64 HB2 -0.11 -0.03 0.26 -0.04 2.71 2.78 3dpbB1 ASP 64 HB3 -0.09 0.10 -0.04 -0.04 2.70 2.64 3dpbB1 ALA 65 H -0.06 0.19 0.22 -0.55 8.40 8.20 3dpbB1 ALA 65 HA -0.03 0.14 0.49 -0.75 4.34 4.18 3dpbB1 ALA 65 HB3 -0.04 0.02 0.12 -0.04 1.41 1.47 3dpbB1 ALA 66 H -0.05 0.02 -0.05 -0.55 8.40 7.77 3dpbB1 ALA 66 HA -0.02 0.13 0.42 -0.75 4.34 4.12 3dpbB1 ALA 66 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.41 3dpbB1 GLY 67 H -0.02 0.01 -0.36 -0.55 8.43 7.51 3dpbB1 GLY 67 HA2 -0.01 -0.05 0.28 -0.51 4.01 3.72 3dpbB1 GLY 67 HA3 -0.01 0.10 0.25 -0.51 4.01 3.84 3dpbB1 ASP 68 H 0.02 -0.09 -0.38 -0.55 8.40 7.41 3dpbB1 ASP 68 HA 0.05 0.14 0.51 -0.75 4.63 4.58 3dpbB1 ASP 68 HB2 0.06 -0.07 -0.03 -0.04 2.71 2.64 3dpbB1 ASP 68 HB3 0.14 -0.02 0.02 -0.04 2.70 2.81 3dpbB1 PRO 69 HA -0.05 0.11 0.47 -0.51 4.44 4.46 3dpbB1 PRO 69 HB2 -0.02 -0.04 0.07 -0.04 2.28 2.25 3dpbB1 PRO 69 HB3 -0.04 0.02 0.07 -0.04 2.02 2.03 3dpbB1 PRO 69 HG2 0.00 -0.03 0.12 -0.04 2.03 2.08 3dpbB1 PRO 69 HG3 -0.01 0.13 0.15 -0.04 2.03 2.27 3dpbB1 PRO 69 HD2 0.04 0.00 0.23 -0.04 3.68 3.92 3dpbB1 PRO 69 HD3 0.02 0.31 0.40 -0.04 3.65 4.34 3dpbB1 MET 70 H -0.14 0.59 0.25 -0.55 8.47 8.63 3dpbB1 MET 70 HA -0.25 0.05 0.40 -0.75 4.52 3.97 3dpbB1 MET 70 HB2 -0.85 0.25 0.11 -0.04 2.15 1.63 3dpbB1 MET 70 HB3 -0.59 -0.11 0.10 -0.04 2.03 1.39 3dpbB1 MET 70 HG2 -0.17 -0.02 -0.57 -0.04 2.63 1.82 3dpbB1 MET 70 HG3 -0.17 -0.10 -0.47 -0.04 2.56 1.78 3dpbB1 MET 70 HE3 -0.04 0.01 -0.10 -0.04 2.10 1.93 3dpbB1 TYR 71 H -0.12 0.53 -0.35 -0.55 8.29 7.80 3dpbB1 TYR 71 HA 0.00 0.27 1.00 -0.75 4.56 5.09 3dpbB1 TYR 71 HB2 0.00 -0.03 -0.13 -0.04 3.06 2.86 3dpbB1 TYR 71 HB3 0.02 -0.08 -0.04 -0.04 2.98 2.84 3dpbB1 TYR 71 HD2 0.02 0.04 -0.18 -0.04 7.15 6.99 3dpbB1 TYR 71 HE2 0.01 -0.02 -0.08 -0.04 6.85 6.73 3dpbB1 LEU 72 H 0.11 0.43 0.19 -0.55 8.37 8.55 3dpbB1 LEU 72 HA -0.02 0.06 0.74 -0.75 4.35 4.37 3dpbB1 LEU 72 HB2 0.12 -0.01 -0.00 -0.04 1.64 1.70 3dpbB1 LEU 72 HB3 -0.11 -0.00 -0.11 -0.04 1.64 1.37 3dpbB1 LEU 72 HG -0.03 0.02 -0.19 -0.04 1.64 1.39 3dpbB1 LEU 72 HD13 -0.05 0.00 -0.17 -0.04 0.93 0.67 3dpbB1 LEU 72 HD23 0.00 0.01 -0.24 -0.04 0.89 0.62 3dpbB1 THR 73 H -0.11 0.08 0.08 -0.55 8.28 7.78 3dpbB1 THR 73 HA -0.04 0.28 0.99 -0.75 4.39 4.86 3dpbB1 THR 73 HB -0.07 -0.12 0.12 -0.04 4.32 4.21 3dpbB1 THR 73 HG23 -0.02 0.03 -0.15 -0.04 1.22 1.03 3dpbB1 PHE 74 H -0.13 0.58 0.29 -0.55 8.34 8.52 3dpbB1 PHE 74 HA -0.12 0.33 0.76 -0.75 4.62 4.83 3dpbB1 PHE 74 HB2 -1.46 -0.01 0.02 -0.04 3.15 1.65 3dpbB1 PHE 74 HB3 -0.20 -0.05 -0.19 -0.04 3.06 2.57 3dpbB1 PHE 74 HD2 -0.19 0.05 -0.36 -0.04 7.28 6.74 3dpbB1 PHE 74 HE2 -0.01 0.01 -0.19 -0.04 7.38 7.15 3dpbB1 PHE 74 HZ -0.01 -0.00 -0.18 -0.04 7.32 7.09 3dpbB1 THR 75 H 0.10 0.43 0.34 -0.55 8.28 8.60 3dpbB1 THR 75 HA 0.17 0.31 1.01 -0.75 4.39 5.12 3dpbB1 THR 75 HB -0.01 -0.01 0.10 -0.04 4.32 4.36 3dpbB1 THR 75 HG23 -0.00 0.05 -0.06 -0.04 1.22 1.17 3dpbB1 SER 76 H -0.01 0.59 0.29 -0.55 8.46 8.79 3dpbB1 SER 76 HA -0.73 0.29 0.62 -0.75 4.49 3.92 3dpbB1 SER 76 HB2 -0.27 -0.06 0.11 -0.04 3.95 3.69 3dpbB1 SER 76 HB3 -0.47 0.12 0.11 -0.04 3.93 3.65 3dpbB1 GLN 77 H -0.18 0.36 0.32 -0.55 8.47 8.42 3dpbB1 GLN 77 HA -0.05 0.22 0.87 -0.75 4.36 4.64 3dpbB1 GLN 77 HB2 -0.05 -0.01 0.18 -0.04 2.15 2.23 3dpbB1 GLN 77 HB3 -0.02 0.01 0.17 -0.04 2.02 2.13 3dpbB1 GLN 77 HG2 -0.02 0.03 -0.02 -0.04 2.40 2.34 3dpbB1 GLN 77 HG3 -0.02 0.06 -0.13 -0.04 2.39 2.25 3dpbB1 GLN 77 HE21 0.01 0.00 -0.02 -0.04 6.97 6.92 3dpbB1 GLN 77 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.63 3dpbB1 ASP 78 H -0.07 0.03 -0.13 -0.55 8.40 7.68 3dpbB1 ASP 78 HA -0.02 0.21 0.51 -0.75 4.63 4.58 3dpbB1 ASP 78 HB2 0.00 0.08 0.17 -0.04 2.71 2.92 3dpbB1 ASP 78 HB3 -0.01 0.02 0.11 -0.04 2.70 2.78 3dpbB1 GLY 79 H -0.04 0.13 -0.39 -0.55 8.43 7.58 3dpbB1 GLY 79 HA2 -0.03 0.06 0.25 -0.51 4.01 3.78 3dpbB1 GLY 79 HA3 -0.02 0.20 0.47 -0.51 4.01 4.15 3dpbB1 ASN 80 H -0.05 -0.03 -0.41 -0.55 8.53 7.50 3dpbB1 ASN 80 HA -0.10 0.24 0.61 -0.75 4.76 4.76 3dpbB1 ASN 80 HB2 -0.10 -0.12 -0.02 -0.04 2.88 2.60 3dpbB1 ASN 80 HB3 -0.33 0.07 0.06 -0.04 2.79 2.54 3dpbB1 ASN 80 HD21 0.05 0.04 -0.01 -0.04 7.03 7.07 3dpbB1 ASN 80 HD22 0.12 -0.06 -0.01 -0.04 7.74 7.74 3dpbB1 ASN 81 H -0.08 -0.01 -0.23 -0.55 8.53 7.66 3dpbB1 ASN 81 HA -0.03 0.03 0.25 -0.75 4.76 4.25 3dpbB1 ASN 81 HB2 -0.05 0.01 -0.18 -0.04 2.88 2.62 3dpbB1 ASN 81 HB3 -0.07 0.18 -0.11 -0.04 2.79 2.75 3dpbB1 ASN 81 HD21 -0.00 -0.02 -0.05 -0.04 7.03 6.92 3dpbB1 ASN 81 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.64 3dpbB1 HIS 82 H -0.03 -0.08 -0.18 -0.55 8.41 7.58 3dpbB1 HIS 82 HA 0.12 0.19 0.78 -0.75 4.63 4.96 3dpbB1 HIS 82 HB2 0.20 -0.13 0.12 -0.04 3.26 3.41 3dpbB1 HIS 82 HB3 0.30 0.04 0.02 -0.04 3.20 3.51 3dpbB1 HIS 82 HD2 0.08 0.09 0.03 -0.04 6.97 7.12 3dpbB1 HIS 82 HE1 0.04 -0.01 0.02 -0.04 7.75 7.75 3dpbB1 GLN 83 H 0.23 0.23 0.20 -0.55 8.47 8.59 3dpbB1 GLN 83 HA 0.26 0.37 1.04 -0.75 4.36 5.28 3dpbB1 GLN 83 HB2 0.09 -0.06 0.07 -0.04 2.15 2.20 3dpbB1 GLN 83 HB3 0.06 0.02 -0.00 -0.04 2.02 2.06 3dpbB1 GLN 83 HG2 0.07 0.04 -0.15 -0.04 2.40 2.31 3dpbB1 GLN 83 HG3 0.08 -0.01 -0.54 -0.04 2.39 1.87 3dpbB1 GLN 83 HE21 -0.00 0.00 -0.06 -0.04 6.97 6.87 3dpbB1 GLN 83 HE22 0.00 -0.03 -0.12 -0.04 7.69 7.51 3dpbB1 PHE 84 H -0.04 0.44 0.26 -0.55 8.34 8.45 3dpbB1 PHE 84 HA 0.02 0.11 0.42 -0.75 4.62 4.41 3dpbB1 PHE 84 HB2 -0.05 -0.03 -0.01 -0.04 3.15 3.02 3dpbB1 PHE 84 HB3 -0.07 -0.01 -0.05 -0.04 3.06 2.89 3dpbB1 PHE 84 HD2 -0.20 0.07 -0.20 -0.04 7.28 6.91 3dpbB1 PHE 84 HE2 -0.43 -0.00 -0.17 -0.04 7.38 6.73 3dpbB1 PHE 84 HZ -0.45 0.02 -0.13 -0.04 7.32 6.73 3dpbB1 THR 85 H 0.15 0.57 0.35 -0.55 8.28 8.80 3dpbB1 THR 85 HA 0.04 0.28 1.07 -0.75 4.39 5.03 3dpbB1 THR 85 HB -0.03 0.08 0.05 -0.04 4.32 4.38 3dpbB1 THR 85 HG23 -0.06 -0.01 -0.12 -0.04 1.22 0.99 3dpbB1 THR 86 H 0.17 0.52 0.37 -0.55 8.28 8.79 3dpbB1 THR 86 HA 0.16 0.08 0.83 -0.75 4.39 4.71 3dpbB1 THR 86 HB 0.15 0.07 -0.02 -0.04 4.32 4.48 3dpbB1 THR 86 HG23 0.12 -0.03 -0.30 -0.04 1.22 0.96 3dpbB1 LYS 87 H 0.13 0.64 0.36 -0.55 8.42 8.99 3dpbB1 LYS 87 HA 0.09 0.25 1.03 -0.75 4.32 4.93 3dpbB1 LYS 87 HB2 0.06 0.04 0.09 -0.04 1.87 2.02 3dpbB1 LYS 87 HB3 0.19 0.01 0.02 -0.04 1.79 1.97 3dpbB1 LYS 87 HG2 0.10 0.10 0.03 -0.04 1.46 1.65 3dpbB1 LYS 87 HG3 0.09 -0.05 -0.11 -0.04 1.46 1.35 3dpbB1 LYS 87 HD2 0.07 0.00 -0.09 -0.04 1.69 1.63 3dpbB1 LYS 87 HD3 0.11 0.02 -0.05 -0.04 1.68 1.71 3dpbB1 LYS 87 HE2 0.07 0.04 -0.07 -0.04 2.99 2.99 3dpbB1 LYS 87 HE3 0.07 -0.03 -0.06 -0.04 2.99 2.92 3dpbB1 VAL 88 H -0.07 0.28 0.19 -0.55 8.24 8.10 3dpbB1 VAL 88 HA -0.03 0.34 1.07 -0.75 4.13 4.75 3dpbB1 VAL 88 HB -0.39 0.04 0.12 -0.04 2.12 1.84 3dpbB1 VAL 88 HG13 -0.66 -0.01 -0.17 -0.04 0.97 0.09 3dpbB1 VAL 88 HG23 -0.37 -0.02 -0.20 -0.04 0.95 0.33 3dpbB1 ILE 89 H 0.13 0.54 0.36 -0.55 8.25 8.74 3dpbB1 ILE 89 HA 0.13 0.28 1.12 -0.75 4.18 4.96 3dpbB1 ILE 89 HB 0.15 0.06 0.17 -0.04 1.89 2.23 3dpbB1 ILE 89 HG12 0.10 -0.02 -0.06 -0.04 1.49 1.47 3dpbB1 ILE 89 HG13 0.14 0.01 -0.01 -0.04 1.21 1.31 3dpbB1 ILE 89 HG23 0.06 -0.03 -0.20 -0.04 0.93 0.72 3dpbB1 ILE 89 HD13 0.24 -0.03 -0.11 -0.04 0.88 0.95 3dpbB1 GLY 90 H 0.23 0.79 0.44 -0.55 8.43 9.34 3dpbB1 GLY 90 HA2 0.28 0.10 0.70 -0.51 4.01 4.57 3dpbB1 GLY 90 HA3 0.07 0.09 0.42 -0.51 4.01 4.09 3dpbB1 LYS 91 H 0.09 0.23 0.21 -0.55 8.42 8.39 3dpbB1 LYS 91 HA 0.11 0.33 0.92 -0.75 4.32 4.93 3dpbB1 LYS 91 HB2 0.09 -0.04 0.09 -0.04 1.87 1.98 3dpbB1 LYS 91 HB3 0.05 0.06 -0.02 -0.04 1.79 1.84 3dpbB1 LYS 91 HG2 0.16 -0.08 -0.23 -0.04 1.46 1.27 3dpbB1 LYS 91 HG3 0.07 0.01 -0.08 -0.04 1.46 1.42 3dpbB1 LYS 91 HD2 0.10 0.02 -0.53 -0.04 1.69 1.24 3dpbB1 LYS 91 HD3 0.12 0.06 -0.30 -0.04 1.68 1.53 3dpbB1 LYS 91 HE2 0.08 -0.05 -0.12 -0.04 2.99 2.85 3dpbB1 LYS 91 HE3 0.05 -0.04 -0.12 -0.04 2.99 2.83 3dpbB1 ASP 92 H 0.07 0.53 0.15 -0.55 8.40 8.60 3dpbB1 ASP 92 HA 0.01 0.21 0.80 -0.75 4.63 4.90 3dpbB1 ASP 92 HB2 0.02 -0.03 0.16 -0.04 2.71 2.83 3dpbB1 ASP 92 HB3 0.07 0.10 -0.00 -0.04 2.70 2.83 3dpbB1 SER 93 H -0.03 0.16 0.15 -0.55 8.46 8.19 3dpbB1 SER 93 HA -0.04 0.16 0.37 -0.75 4.49 4.22 3dpbB1 SER 93 HB2 -0.04 0.06 0.06 -0.04 3.95 3.99 3dpbB1 SER 93 HB3 -0.02 0.04 0.13 -0.04 3.93 4.04 3dpbB1 ARG 94 H -0.18 0.06 -0.01 -0.55 8.46 7.78 3dpbB1 ARG 94 HA -0.24 0.16 0.51 -0.75 4.34 4.02 3dpbB1 ARG 94 HB2 -0.27 -0.01 0.10 -0.04 1.90 1.68 3dpbB1 ARG 94 HB3 -0.84 -0.05 0.04 -0.04 1.80 0.91 3dpbB1 ARG 94 HG2 -0.50 -0.01 0.04 -0.04 1.67 1.16 3dpbB1 ARG 94 HG3 -0.66 0.05 0.14 -0.04 1.67 1.16 3dpbB1 ARG 94 HD2 -0.11 -0.02 0.03 -0.04 3.22 3.07 3dpbB1 ARG 94 HD3 -0.08 0.01 0.03 -0.04 3.22 3.14 3dpbB1 ASP 95 H -0.15 0.30 -1.13 -0.55 8.40 6.87 3dpbB1 ASP 95 HA -0.03 0.13 0.22 -0.75 4.63 4.19 3dpbB1 ASP 95 HB2 -0.06 0.04 -0.09 -0.04 2.71 2.56 3dpbB1 ASP 95 HB3 -0.08 0.14 -0.06 -0.04 2.70 2.65 3dpbB1 PHE 96 H -0.11 -0.09 -0.33 -0.55 8.34 7.26 3dpbB1 PHE 96 HA 0.02 0.22 0.85 -0.75 4.62 4.96 3dpbB1 PHE 96 HB2 0.03 -0.10 -0.05 -0.04 3.15 2.98 3dpbB1 PHE 96 HB3 0.02 0.07 0.03 -0.04 3.06 3.15 3dpbB1 PHE 96 HD2 0.02 0.03 -0.09 -0.04 7.28 7.20 3dpbB1 PHE 96 HE2 0.01 0.00 -0.02 -0.04 7.38 7.33 3dpbB1 PHE 96 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.28 3dpbB1 ASP 97 H 0.17 0.11 0.14 -0.55 8.40 8.28 3dpbB1 ASP 97 HA 0.13 0.23 0.61 -0.75 4.63 4.84 3dpbB1 ASP 97 HB2 0.06 -0.08 0.15 -0.04 2.71 2.80 3dpbB1 ASP 97 HB3 0.08 0.04 -0.05 -0.04 2.70 2.72 3dpbB1 ILE 98 H 0.14 0.74 0.40 -0.55 8.25 8.99 3dpbB1 ILE 98 HA 0.10 0.23 0.71 -0.75 4.18 4.47 3dpbB1 ILE 98 HB 0.13 0.02 0.01 -0.04 1.89 2.01 3dpbB1 ILE 98 HG12 0.11 -0.05 -0.52 -0.04 1.49 0.99 3dpbB1 ILE 98 HG13 0.20 -0.10 -0.29 -0.04 1.21 0.98 3dpbB1 ILE 98 HG23 0.11 0.00 -0.23 -0.04 0.93 0.77 3dpbB1 ILE 98 HD13 0.16 -0.00 -0.28 -0.04 0.88 0.73 3dpbB1 SER 99 H 0.08 0.35 0.20 -0.55 8.46 8.55 3dpbB1 SER 99 HA 0.10 0.09 0.63 -0.75 4.49 4.55 3dpbB1 SER 99 HB2 -0.04 0.23 0.25 -0.04 3.95 4.34 3dpbB1 SER 99 HB3 0.03 0.01 0.20 -0.04 3.93 4.12 3dpbB1 PRO 100 HA -0.04 0.25 0.70 -0.51 4.44 4.84 3dpbB1 PRO 100 HB2 0.01 0.15 -0.03 -0.04 2.28 2.38 3dpbB1 PRO 100 HB3 -0.35 -0.06 0.05 -0.04 2.02 1.62 3dpbB1 PRO 100 HG2 -0.37 0.06 -0.11 -0.04 2.03 1.57 3dpbB1 PRO 100 HG3 -1.04 -0.04 -0.08 -0.04 2.03 0.82 3dpbB1 PRO 100 HD2 -0.23 0.37 0.17 -0.04 3.68 3.95 3dpbB1 PRO 100 HD3 -0.48 0.04 -0.04 -0.04 3.65 3.13 3dpbB1 LYS 101 H -0.02 0.50 0.29 -0.55 8.42 8.64 3dpbB1 LYS 101 HA -0.03 0.10 0.31 -0.75 4.32 3.94 3dpbB1 LYS 101 HB2 -0.02 0.12 0.16 -0.04 1.87 2.10 3dpbB1 LYS 101 HB3 -0.02 -0.24 -0.13 -0.04 1.79 1.35 3dpbB1 LYS 101 HG2 -0.02 -0.08 -0.22 -0.04 1.46 1.09 3dpbB1 LYS 101 HG3 -0.02 0.05 0.08 -0.04 1.46 1.53 3dpbB1 LYS 101 HD2 -0.02 0.13 -0.03 -0.04 1.69 1.72 3dpbB1 LYS 101 HD3 -0.02 -0.03 -0.17 -0.04 1.68 1.42 3dpbB1 LYS 101 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.87 3dpbB1 LYS 101 HE3 -0.02 -0.09 0.05 -0.04 2.99 2.89 3dpbB1 VAL 102 H -0.05 0.68 0.26 -0.55 8.24 8.58 3dpbB1 VAL 102 HA 0.05 0.14 0.71 -0.75 4.13 4.28 3dpbB1 VAL 102 HB -0.12 0.01 0.05 -0.04 2.12 2.02 3dpbB1 VAL 102 HG13 -0.04 0.00 -0.38 -0.04 0.97 0.51 3dpbB1 VAL 102 HG23 -0.16 0.01 -0.12 -0.04 0.95 0.64 3dpbB1 ASN 103 H 0.02 1.05 0.28 -0.55 8.53 9.34 3dpbB1 ASN 103 HA -0.01 -0.01 0.29 -0.75 4.76 4.27 3dpbB1 ASN 103 HB2 -0.03 0.13 -0.25 -0.04 2.88 2.69 3dpbB1 ASN 103 HB3 -0.01 0.10 -0.01 -0.04 2.79 2.83 3dpbB1 ASN 103 HD21 -0.01 -0.25 0.04 -0.04 7.03 6.77 3dpbB1 ASN 103 HD22 -0.00 0.53 -0.08 -0.04 7.74 8.15 3dpbB1 GLY 104 H -0.02 0.02 -0.44 -0.55 8.43 7.45 3dpbB1 GLY 104 HA2 -0.02 0.00 0.22 -0.51 4.01 3.70 3dpbB1 GLY 104 HA3 -0.02 0.18 0.51 -0.51 4.01 4.18 3dpbB1 GLU 105 H -0.05 0.32 -0.18 -0.55 8.60 8.15 3dpbB1 GLU 105 HA -0.03 0.16 0.84 -0.75 4.29 4.50 3dpbB1 GLU 105 HB2 -0.08 -0.05 -0.05 -0.04 2.09 1.87 3dpbB1 GLU 105 HB3 -0.05 0.09 -0.00 -0.04 1.99 1.98 3dpbB1 GLU 105 HG2 -0.03 -0.02 -0.48 -0.04 2.34 1.76 3dpbB1 GLU 105 HG3 -0.03 0.00 -0.07 -0.04 2.34 2.20 3dpbB1 ASN 106 H -0.03 0.15 0.10 -0.55 8.53 8.20 3dpbB1 ASN 106 HA -0.05 0.24 0.69 -0.75 4.76 4.89 3dpbB1 ASN 106 HB2 -0.02 -0.02 -0.02 -0.04 2.88 2.78 3dpbB1 ASN 106 HB3 -0.01 0.07 -0.16 -0.04 2.79 2.64 3dpbB1 ASN 106 HD21 -0.01 -0.10 -0.29 -0.04 7.03 6.59 3dpbB1 ASN 106 HD22 -0.01 0.23 -0.51 -0.04 7.74 7.41 3dpbB1 LEU 107 H -0.07 0.21 0.18 -0.55 8.37 8.14 3dpbB1 LEU 107 HA -0.08 0.13 0.63 -0.75 4.35 4.27 3dpbB1 LEU 107 HB2 -0.16 0.09 0.18 -0.04 1.64 1.71 3dpbB1 LEU 107 HB3 -0.04 -0.01 0.14 -0.04 1.64 1.69 3dpbB1 LEU 107 HG 0.01 -0.03 -0.20 -0.04 1.64 1.38 3dpbB1 LEU 107 HD13 -0.03 0.00 0.03 -0.04 0.93 0.89 3dpbB1 LEU 107 HD23 0.04 0.01 0.00 -0.04 0.89 0.90 3dpbB1 VAL 108 H -0.01 0.16 -0.03 -0.55 8.24 7.82 3dpbB1 VAL 108 HA 0.01 0.14 0.84 -0.75 4.13 4.36 3dpbB1 VAL 108 HB 0.02 0.02 -0.27 -0.04 2.12 1.85 3dpbB1 VAL 108 HG13 0.05 -0.01 -0.26 -0.04 0.97 0.71 3dpbB1 VAL 108 HG23 0.02 0.01 -0.05 -0.04 0.95 0.89 3dpbB1 GLY 109 H 0.01 0.10 0.07 -0.55 8.43 8.06 3dpbB1 GLY 109 HA2 0.01 -0.03 0.34 -0.51 4.01 3.82 3dpbB1 GLY 109 HA3 0.04 0.25 0.25 -0.51 4.01 4.04 3dpbB1 ASP 110 H 0.04 0.09 0.14 -0.55 8.40 8.13 3dpbB1 ASP 110 HA 0.02 0.09 0.53 -0.75 4.63 4.51 3dpbB1 ASP 110 HB2 0.05 -0.04 0.10 -0.04 2.71 2.78 3dpbB1 ASP 110 HB3 0.03 0.12 0.06 -0.04 2.70 2.87 3dpbB1 ASP 111 H 0.02 0.09 0.16 -0.55 8.40 8.12 3dpbB1 ASP 111 HA 0.03 0.02 0.53 -0.75 4.63 4.45 3dpbB1 ASP 111 HB2 0.02 0.01 0.10 -0.04 2.71 2.80 3dpbB1 ASP 111 HB3 0.01 -0.06 0.09 -0.04 2.70 2.71 3dpbB1 VAL 112 H 0.04 0.06 0.28 -0.55 8.24 8.06 3dpbB1 VAL 112 HA 0.03 0.20 0.82 -0.75 4.13 4.43 3dpbB1 VAL 112 HB 0.04 0.01 0.07 -0.04 2.12 2.21 3dpbB1 VAL 112 HG13 0.07 0.09 -0.23 -0.04 0.97 0.85 3dpbB1 VAL 112 HG23 0.07 -0.01 -0.19 -0.04 0.95 0.77 3dpbB1 VAL 113 H 0.03 0.14 0.14 -0.55 8.24 8.00 3dpbB1 VAL 113 HA 0.01 0.16 0.73 -0.75 4.13 4.26 3dpbB1 VAL 113 HB 0.02 -0.06 0.09 -0.04 2.12 2.13 3dpbB1 VAL 113 HG13 0.03 0.08 -0.11 -0.04 0.97 0.92 3dpbB1 VAL 113 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 3dpbB1 LEU 114 H -0.03 0.74 0.22 -0.55 8.37 8.75 3dpbB1 LEU 114 HA 0.01 -0.02 0.29 -0.75 4.35 3.87 3dpbB1 LEU 114 HB2 -0.17 0.02 -0.14 -0.04 1.64 1.31 3dpbB1 LEU 114 HB3 -0.03 0.02 -0.14 -0.04 1.64 1.46 3dpbB1 LEU 114 HG -0.16 0.03 -0.50 -0.04 1.64 0.96 3dpbB1 LEU 114 HD13 -0.59 -0.00 -0.23 -0.04 0.93 0.07 3dpbB1 LEU 114 HD23 0.09 -0.02 -0.27 -0.04 0.89 0.65 3dpbB1 ALA 115 H 0.02 0.07 0.08 -0.55 8.40 8.03 3dpbB1 ALA 115 HA 0.04 -0.04 0.43 -0.75 4.34 4.01 3dpbB1 ALA 115 HB3 0.01 0.06 0.14 -0.04 1.41 1.58 3dpbB1 THR 116 H 0.03 0.04 0.16 -0.55 8.28 7.97 3dpbB1 THR 116 HA 0.06 0.02 0.41 -0.75 4.39 4.13 3dpbB1 THR 116 HB 0.00 -0.00 0.11 -0.04 4.32 4.39 3dpbB1 THR 116 HG23 -0.01 -0.00 -0.01 -0.04 1.22 1.16 3dpbB1 GLY 117 H -0.11 0.14 0.07 -0.55 8.43 7.98 3dpbB1 GLY 117 HA2 -0.16 -0.01 0.38 -0.51 4.01 3.71 3dpbB1 GLY 117 HA3 -0.09 0.10 0.57 -0.51 4.01 4.08 3dpbB1 SER 118 H -0.07 0.48 -0.03 -0.55 8.46 8.30 3dpbB1 SER 118 HA -0.14 0.19 0.65 -0.75 4.49 4.44 3dpbB1 SER 118 HB2 -0.02 0.02 -0.04 -0.04 3.95 3.87 3dpbB1 SER 118 HB3 -0.08 -0.05 -0.10 -0.04 3.93 3.66 3dpbB1 GLN 119 H 0.07 0.58 0.21 -0.55 8.47 8.78 3dpbB1 GLN 119 HA -0.11 0.11 0.84 -0.75 4.36 4.45 3dpbB1 GLN 119 HB2 0.05 0.01 -0.15 -0.04 2.15 2.02 3dpbB1 GLN 119 HB3 -0.00 -0.02 0.05 -0.04 2.02 2.01 3dpbB1 GLN 119 HG2 -0.54 -0.04 -0.15 -0.04 2.40 1.63 3dpbB1 GLN 119 HG3 -1.05 0.10 -0.44 -0.04 2.39 0.96 3dpbB1 GLN 119 HE21 -0.14 0.28 0.16 -0.04 6.97 7.23 3dpbB1 GLN 119 HE22 -0.44 0.27 0.08 -0.04 7.69 7.56 3dpbB1 ASP 120 H -0.21 0.15 0.15 -0.55 8.40 7.94 3dpbB1 ASP 120 HA -0.24 0.25 0.92 -0.75 4.63 4.80 3dpbB1 ASP 120 HB2 -0.22 -0.05 0.18 -0.04 2.71 2.58 3dpbB1 ASP 120 HB3 -0.54 0.05 -0.01 -0.04 2.70 2.16 3dpbB1 PHE 121 H -0.17 0.78 0.44 -0.55 8.34 8.83 3dpbB1 PHE 121 HA -0.33 0.24 0.91 -0.75 4.62 4.70 3dpbB1 PHE 121 HB2 -0.06 -0.07 0.04 -0.04 3.15 3.01 3dpbB1 PHE 121 HB3 -0.15 0.00 -0.07 -0.04 3.06 2.80 3dpbB1 PHE 121 HD2 0.05 0.01 -0.26 -0.04 7.28 7.04 3dpbB1 PHE 121 HE2 0.06 -0.03 -0.21 -0.04 7.38 7.15 3dpbB1 PHE 121 HZ 0.02 -0.04 -0.18 -0.04 7.32 7.09 3dpbB1 PHE 122 H 0.11 0.81 0.41 -0.55 8.34 9.12 3dpbB1 PHE 122 HA 0.10 0.20 1.14 -0.75 4.62 5.29 3dpbB1 PHE 122 HB2 0.06 -0.02 0.09 -0.04 3.15 3.24 3dpbB1 PHE 122 HB3 0.05 0.03 0.00 -0.04 3.06 3.10 3dpbB1 PHE 122 HD2 0.05 0.06 -0.05 -0.04 7.28 7.30 3dpbB1 PHE 122 HE2 0.01 -0.03 -0.06 -0.04 7.38 7.26 3dpbB1 PHE 122 HZ -0.01 -0.01 -0.06 -0.04 7.32 7.21 3dpbB1 VAL 123 H 0.21 0.74 0.39 -0.55 8.24 9.03 3dpbB1 VAL 123 HA 0.09 0.29 0.94 -0.75 4.13 4.70 3dpbB1 VAL 123 HB 0.19 -0.11 0.15 -0.04 2.12 2.31 3dpbB1 VAL 123 HG13 0.16 -0.00 -0.13 -0.04 0.97 0.96 3dpbB1 VAL 123 HG23 0.13 0.01 -0.13 -0.04 0.95 0.92 3dpbB1 ARG 124 H 0.10 0.63 0.36 -0.55 8.46 9.01 3dpbB1 ARG 124 HA 0.07 0.34 1.00 -0.75 4.34 4.99 3dpbB1 ARG 124 HB2 0.08 -0.04 0.05 -0.04 1.90 1.95 3dpbB1 ARG 124 HB3 0.05 -0.01 -0.07 -0.04 1.80 1.73 3dpbB1 ARG 124 HG2 0.14 -0.07 -0.52 -0.04 1.67 1.18 3dpbB1 ARG 124 HG3 0.09 -0.01 -0.12 -0.04 1.67 1.59 3dpbB1 ARG 124 HD2 0.01 0.03 -0.13 -0.04 3.22 3.09 3dpbB1 ARG 124 HD3 0.03 0.03 -0.36 -0.04 3.22 2.88 3dpbB1 SER 125 H 0.03 0.38 0.20 -0.55 8.46 8.52 3dpbB1 SER 125 HA 0.12 0.09 0.51 -0.75 4.49 4.46 3dpbB1 SER 125 HB2 -0.05 0.06 0.02 -0.04 3.95 3.94 3dpbB1 SER 125 HB3 -0.05 0.01 0.08 -0.04 3.93 3.93 3dpbB1 ILE 126 H 0.12 0.54 0.37 -0.55 8.25 8.72 3dpbB1 ILE 126 HA 0.03 0.15 0.95 -0.75 4.18 4.55 3dpbB1 ILE 126 HB -0.01 -0.04 0.12 -0.04 1.89 1.92 3dpbB1 ILE 126 HG12 0.11 -0.06 -0.22 -0.04 1.49 1.28 3dpbB1 ILE 126 HG13 -0.01 0.01 -0.23 -0.04 1.21 0.94 3dpbB1 ILE 126 HG23 -0.05 0.00 -0.12 -0.04 0.93 0.72 3dpbB1 ILE 126 HD13 0.16 0.02 -0.11 -0.04 0.88 0.91 3dpbB1 GLY 127 H 0.08 0.29 0.34 -0.55 8.43 8.58 3dpbB1 GLY 127 HA2 -0.02 0.05 0.34 -0.51 4.01 3.87 3dpbB1 GLY 127 HA3 -0.01 0.19 0.54 -0.51 4.01 4.22 3dpbB1 SER 128 H 0.01 0.23 0.21 -0.55 8.46 8.36 3dpbB1 SER 128 HA 0.06 0.14 1.08 -0.75 4.49 5.02 3dpbB1 SER 128 HB2 0.07 -0.38 0.10 -0.04 3.95 3.70 3dpbB1 SER 128 HB3 0.13 0.60 0.38 -0.04 3.93 5.00 3dpbB1 LYS 129 H 0.01 0.17 0.15 -0.55 8.42 8.20 3dpbB1 LYS 129 HA -0.00 0.14 0.58 -0.75 4.32 4.29 3dpbB1 LYS 129 HB2 -0.02 -0.01 0.08 -0.04 1.87 1.88 3dpbB1 LYS 129 HB3 0.01 0.01 0.05 -0.04 1.79 1.82 3dpbB1 LYS 129 HG2 0.00 0.03 -0.03 -0.04 1.46 1.42 3dpbB1 LYS 129 HG3 -0.00 0.02 0.09 -0.04 1.46 1.52 3dpbB1 LYS 129 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 3dpbB1 LYS 129 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.59 3dpbB1 LYS 129 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3dpbB1 LYS 129 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 3dpbB1 GLY 130 H 0.05 0.00 -0.02 -0.55 8.43 7.91 3dpbB1 GLY 130 HA2 0.04 0.09 0.53 -0.51 4.01 4.16 3dpbB1 GLY 130 HA3 0.07 0.05 0.33 -0.51 4.01 3.95 3dpbB1 GLY 131 H 0.05 -0.10 -0.16 -0.55 8.43 7.67 3dpbB1 GLY 131 HA2 0.01 -0.05 0.28 -0.51 4.01 3.74 3dpbB1 GLY 131 HA3 0.01 0.21 0.68 -0.51 4.01 4.40 3dpbB1 LYS 132 H -0.01 0.14 0.06 -0.55 8.42 8.05 3dpbB1 LYS 132 HA -0.04 0.10 0.31 -0.75 4.32 3.94 3dpbB1 LYS 132 HB2 0.04 0.06 -0.00 -0.04 1.87 1.93 3dpbB1 LYS 132 HB3 -0.00 -0.00 0.05 -0.04 1.79 1.79 3dpbB1 LYS 132 HG2 0.01 0.02 -0.03 -0.04 1.46 1.42 3dpbB1 LYS 132 HG3 0.02 -0.12 -0.30 -0.04 1.46 1.01 3dpbB1 LYS 132 HD2 0.03 0.05 -0.07 -0.04 1.69 1.66 3dpbB1 LYS 132 HD3 0.06 0.03 -0.17 -0.04 1.68 1.56 3dpbB1 LYS 132 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 3dpbB1 LYS 132 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 3dpbB1 LEU 133 H -0.07 0.06 -0.13 -0.55 8.37 7.69 3dpbB1 LEU 133 HA -0.18 0.02 0.59 -0.75 4.35 4.02 3dpbB1 LEU 133 HB2 -0.12 0.00 0.02 -0.04 1.64 1.50 3dpbB1 LEU 133 HB3 -0.09 0.11 -0.13 -0.04 1.64 1.49 3dpbB1 LEU 133 HG -0.05 -0.09 -0.08 -0.04 1.64 1.38 3dpbB1 LEU 133 HD13 -0.31 -0.01 -0.15 -0.04 0.93 0.42 3dpbB1 LEU 133 HD23 0.19 0.07 -0.24 -0.04 0.89 0.87 3dpbB1 ALA 134 H -0.52 0.07 0.14 -0.55 8.40 7.55 3dpbB1 ALA 134 HA -0.07 0.08 0.59 -0.75 4.34 4.19 3dpbB1 ALA 134 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.45 3dpbB1 ALA 135 H 0.02 0.09 0.13 -0.55 8.40 8.09 3dpbB1 ALA 135 HA 0.09 0.10 0.56 -0.75 4.34 4.34 3dpbB1 ALA 135 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 3dpbB1 GLY 136 H 0.15 0.23 0.17 -0.55 8.43 8.44 3dpbB1 GLY 136 HA2 0.06 0.01 0.26 -0.51 4.01 3.83 3dpbB1 GLY 136 HA3 0.03 0.12 0.62 -0.51 4.01 4.26 3dpbB1 LYS 137 H -0.01 0.11 0.17 -0.55 8.42 8.13 3dpbB1 LYS 137 HA 0.16 0.16 0.85 -0.75 4.32 4.74 3dpbB1 LYS 137 HB2 0.01 -0.06 0.16 -0.04 1.87 1.94 3dpbB1 LYS 137 HB3 0.06 0.07 -0.03 -0.04 1.79 1.85 3dpbB1 LYS 137 HG2 0.08 0.06 0.04 -0.04 1.46 1.59 3dpbB1 LYS 137 HG3 0.06 -0.03 -0.06 -0.04 1.46 1.39 3dpbB1 LYS 137 HD2 0.03 -0.01 0.00 -0.04 1.69 1.68 3dpbB1 LYS 137 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 3dpbB1 LYS 137 HE2 0.05 0.02 0.00 -0.04 2.99 3.02 3dpbB1 LYS 137 HE3 0.04 0.01 -0.00 -0.04 2.99 3.00 3dpbB1 TYR 138 H 0.34 0.27 0.16 -0.55 8.29 8.51 3dpbB1 TYR 138 HA 0.15 0.28 0.60 -0.75 4.56 4.83 3dpbB1 TYR 138 HB2 0.31 0.01 -0.03 -0.04 3.06 3.31 3dpbB1 TYR 138 HB3 0.30 -0.04 -0.25 -0.04 2.98 2.95 3dpbB1 TYR 138 HD2 0.18 0.07 -0.45 -0.04 7.15 6.92 3dpbB1 TYR 138 HE2 0.17 0.08 -0.32 -0.04 6.85 6.73 3dpbB1 THR 139 H 0.16 0.49 0.28 -0.55 8.28 8.65 3dpbB1 THR 139 HA 0.23 0.21 0.97 -0.75 4.39 5.05 3dpbB1 THR 139 HB 0.03 0.02 0.01 -0.04 4.32 4.34 3dpbB1 THR 139 HG23 0.07 0.01 -0.27 -0.04 1.22 0.98 3dpbB1 ASP 140 H -0.06 0.36 0.21 -0.55 8.40 8.37 3dpbB1 ASP 140 HA -0.27 0.11 0.47 -0.75 4.63 4.19 3dpbB1 ASP 140 HB2 -1.63 0.01 -0.19 -0.04 2.71 0.85 3dpbB1 ASP 140 HB3 -0.66 -0.02 -0.14 -0.04 2.70 1.84 3dpbB1 ALA 141 H -0.14 0.16 0.11 -0.55 8.40 7.98 3dpbB1 ALA 141 HA -0.07 0.16 0.82 -0.75 4.34 4.50 3dpbB1 ALA 141 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 3dpbB1 VAL 142 H -0.07 0.23 0.07 -0.55 8.24 7.92 3dpbB1 VAL 142 HA -0.05 0.32 1.00 -0.75 4.13 4.65 3dpbB1 VAL 142 HB -0.02 -0.01 0.01 -0.04 2.12 2.06 3dpbB1 VAL 142 HG13 0.15 0.01 -0.23 -0.04 0.97 0.86 3dpbB1 VAL 142 HG23 -0.12 -0.02 -0.27 -0.04 0.95 0.50 3dpbB1 THR 143 H -0.04 0.53 0.31 -0.55 8.28 8.53 3dpbB1 THR 143 HA -0.06 0.14 0.86 -0.75 4.39 4.58 3dpbB1 THR 143 HB -0.05 -0.05 0.10 -0.04 4.32 4.27 3dpbB1 THR 143 HG23 -0.06 0.00 -0.17 -0.04 1.22 0.95 3dpbB1 VAL 144 H -0.12 0.22 0.08 -0.55 8.24 7.87 3dpbB1 VAL 144 HA -0.44 0.24 0.98 -0.75 4.13 4.16 3dpbB1 VAL 144 HB -0.22 0.00 0.09 -0.04 2.12 1.95 3dpbB1 VAL 144 HG13 -0.69 -0.00 -0.25 -0.04 0.97 -0.01 3dpbB1 VAL 144 HG23 -0.36 0.00 -0.23 -0.04 0.95 0.32 3dpbB1 THR 145 H -0.22 0.79 0.21 -0.55 8.28 8.52 3dpbB1 THR 145 HA -0.10 0.13 0.86 -0.75 4.39 4.52 3dpbB1 THR 145 HB -0.09 0.01 0.13 -0.04 4.32 4.33 3dpbB1 THR 145 HG23 -0.06 0.00 -0.19 -0.04 1.22 0.94 3dpbB1 VAL 146 H -0.07 0.23 0.13 -0.55 8.24 7.98 3dpbB1 VAL 146 HA -0.08 0.38 1.09 -0.75 4.13 4.76 3dpbB1 VAL 146 HB -0.02 -0.02 0.10 -0.04 2.12 2.13 3dpbB1 VAL 146 HG13 -0.03 -0.01 -0.25 -0.04 0.97 0.64 3dpbB1 VAL 146 HG23 -0.06 0.01 -0.19 -0.04 0.95 0.66 3dpbB1 SER 147 H -0.05 0.78 0.18 -0.55 8.46 8.82 3dpbB1 SER 147 HA -0.02 0.07 0.75 -0.75 4.49 4.53 3dpbB1 SER 147 HB2 -0.03 0.00 0.21 -0.04 3.95 4.09 3dpbB1 SER 147 HB3 -0.02 0.03 0.03 -0.04 3.93 3.93 3dpbB1 ASN 148 H -0.01 0.18 0.08 -0.55 8.53 8.24 3dpbB1 ASN 148 HA 0.00 -0.01 0.33 -0.75 4.76 4.33 3dpbB1 ASN 148 HB2 0.00 0.03 0.11 -0.04 2.88 2.98 3dpbB1 ASN 148 HB3 0.02 -0.03 0.02 -0.04 2.79 2.76 3dpbB1 ASN 148 HD21 0.01 0.03 -0.05 -0.04 7.03 6.99 3dpbB1 ASN 148 HD22 0.00 0.01 0.08 -0.04 7.74 7.78 3dpbB1 GLN 149 H 0.00 0.09 0.07 -0.55 8.47 8.08 3dpbB1 GLN 149 HA -0.00 0.14 0.36 -0.75 4.36 4.10 3dpbB1 GLN 149 HB2 0.01 -0.01 0.01 -0.04 2.15 2.12 3dpbB1 GLN 149 HB3 0.01 0.03 0.03 -0.04 2.02 2.04 3dpbB1 GLN 149 HG2 -0.00 -0.06 -0.02 -0.04 2.40 2.28 3dpbB1 GLN 149 HG3 0.00 0.05 -0.04 -0.04 2.39 2.36 3dpbB1 GLN 149 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 3dpbB1 GLN 149 HE22 -0.02 -0.10 0.03 -0.04 7.69 7.57