============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 3 0.840 14.060 46.154 -8.217 -99.200 -91.000 TYR 4 0.840 14.506 41.049 -13.152 -99.200 -91.000 TYR 6 0.840 20.577 48.354 -19.640 -99.200 -91.000 TYR 14 0.840 22.679 57.134 -19.847 -99.200 -91.000 HIS 23 0.900 23.449 69.311 -21.493 -99.200 -91.000 HIS 24 0.900 22.336 67.615 -26.151 -99.200 -91.000 PHE 28 1.000 35.048 68.643 -22.648 -99.200 -91.000 PHE 47 1.000 35.121 73.409 -2.014 -99.200 -91.000 HIS 60 0.900 29.043 81.499 -5.905 -99.200 -91.000 PHE 64 1.000 24.426 74.845 -4.379 -99.200 -91.000 PHE 86 1.000 26.705 66.278 6.048 -99.200 -91.000 TYR 89 0.840 27.014 57.338 -4.119 -99.200 -91.000 TYR 98 0.840 28.346 76.269 -7.499 -99.200 -91.000 TYR 102 0.840 24.360 79.422 -7.259 -99.200 -91.000 PHE 121 1.000 18.485 94.193 -7.325 -99.200 -91.000 HIS 122 0.900 26.027 88.509 -6.133 -99.200 -91.000 PHE 123 1.000 20.607 91.828 -12.538 -99.200 -91.000 HIS 137 0.900 15.947 79.023 -7.923 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcuB1 ILE 3 HA -0.07 -0.13 0.23 -0.75 4.18 3.45 2dcuB1 ILE 3 HB -0.06 -0.01 0.02 -0.04 1.89 1.80 2dcuB1 ILE 3 HG12 -0.13 0.03 -0.36 -0.04 1.49 0.99 2dcuB1 ILE 3 HG13 -0.07 -0.05 -0.11 -0.04 1.21 0.94 2dcuB1 ILE 3 HG23 -0.09 0.00 0.03 -0.04 0.93 0.83 2dcuB1 ILE 3 HD13 -0.06 -0.01 -0.16 -0.04 0.88 0.60 2dcuB1 ASP 4 H -0.09 0.05 0.09 -0.55 8.40 7.91 2dcuB1 ASP 4 HA -0.44 0.13 0.48 -0.75 4.63 4.05 2dcuB1 ASP 4 HB2 0.07 -0.06 0.07 -0.04 2.71 2.75 2dcuB1 ASP 4 HB3 -0.02 0.10 0.11 -0.04 2.70 2.84 2dcuB1 TYR 5 H -0.48 0.17 0.15 -0.55 8.29 7.58 2dcuB1 TYR 5 HA -0.12 0.17 0.32 -0.75 4.56 4.18 2dcuB1 TYR 5 HB2 -0.47 0.00 0.01 -0.04 3.06 2.56 2dcuB1 TYR 5 HB3 -0.22 0.04 0.13 -0.04 2.98 2.90 2dcuB1 TYR 5 HD2 -0.07 -0.01 0.05 -0.04 7.15 7.08 2dcuB1 TYR 5 HE2 -0.02 0.01 0.02 -0.04 6.85 6.82 2dcuB1 TYR 6 H 0.11 0.03 -0.53 -0.55 8.29 7.35 2dcuB1 TYR 6 HA 0.10 0.27 0.91 -0.75 4.56 5.07 2dcuB1 TYR 6 HB2 0.06 -0.02 0.00 -0.04 3.06 3.06 2dcuB1 TYR 6 HB3 0.05 0.02 0.11 -0.04 2.98 3.12 2dcuB1 TYR 6 HD2 0.08 -0.02 -0.00 -0.04 7.15 7.17 2dcuB1 TYR 6 HE2 0.06 0.01 -0.02 -0.04 6.85 6.86 2dcuB1 ASP 7 H 0.06 0.41 -0.21 -0.55 8.40 8.10 2dcuB1 ASP 7 HA 0.11 0.17 0.77 -0.75 4.63 4.92 2dcuB1 ASP 7 HB2 0.05 0.01 0.06 -0.04 2.71 2.79 2dcuB1 ASP 7 HB3 0.01 0.14 0.18 -0.04 2.70 2.99 2dcuB1 TYR 8 H 0.21 0.40 -0.30 -0.55 8.29 8.05 2dcuB1 TYR 8 HA 0.00 0.09 0.21 -0.75 4.56 4.11 2dcuB1 TYR 8 HB2 0.03 0.08 0.05 -0.04 3.06 3.17 2dcuB1 TYR 8 HB3 0.03 -0.03 0.06 -0.04 2.98 3.00 2dcuB1 TYR 8 HD2 0.02 -0.01 -0.22 -0.04 7.15 6.90 2dcuB1 TYR 8 HE2 0.02 0.02 -0.05 -0.04 6.85 6.80 2dcuB1 GLU 9 H 0.19 0.07 -0.33 -0.55 8.60 7.99 2dcuB1 GLU 9 HA 0.16 0.10 0.38 -0.75 4.29 4.18 2dcuB1 GLU 9 HB2 0.09 -0.04 0.09 -0.04 2.09 2.19 2dcuB1 GLU 9 HB3 0.07 0.05 -0.01 -0.04 1.99 2.07 2dcuB1 GLU 9 HG2 0.16 -0.02 0.02 -0.04 2.34 2.46 2dcuB1 GLU 9 HG3 0.08 0.03 0.02 -0.04 2.34 2.43 2dcuB1 LYS 10 H 0.02 0.14 -0.00 -0.55 8.42 8.02 2dcuB1 LYS 10 HA 0.00 0.03 0.38 -0.75 4.32 3.98 2dcuB1 LYS 10 HB2 -0.02 0.07 0.13 -0.04 1.87 2.01 2dcuB1 LYS 10 HB3 -0.03 0.04 -0.01 -0.04 1.79 1.76 2dcuB1 LYS 10 HG2 0.00 0.01 0.06 -0.04 1.46 1.49 2dcuB1 LYS 10 HG3 0.01 -0.05 0.09 -0.04 1.46 1.46 2dcuB1 LYS 10 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 2dcuB1 LYS 10 HD3 -0.01 0.04 0.02 -0.04 1.68 1.68 2dcuB1 LYS 10 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2dcuB1 LYS 10 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 2dcuB1 LEU 11 H -0.07 0.41 -0.32 -0.55 8.37 7.85 2dcuB1 LEU 11 HA -0.11 0.00 0.29 -0.75 4.35 3.78 2dcuB1 LEU 11 HB2 -0.19 0.03 -0.00 -0.04 1.64 1.44 2dcuB1 LEU 11 HB3 -0.22 -0.01 -0.09 -0.04 1.64 1.29 2dcuB1 LEU 11 HG -0.08 0.03 -0.17 -0.04 1.64 1.38 2dcuB1 LEU 11 HD13 -0.04 -0.05 -0.16 -0.04 0.93 0.64 2dcuB1 LEU 11 HD23 -0.09 -0.00 -0.07 -0.04 0.89 0.69 2dcuB1 LEU 12 H -0.22 0.58 -0.25 -0.55 8.37 7.93 2dcuB1 LEU 12 HA -0.38 0.02 0.50 -0.75 4.35 3.73 2dcuB1 LEU 12 HB2 -0.38 0.07 0.15 -0.04 1.64 1.44 2dcuB1 LEU 12 HB3 0.03 0.01 0.15 -0.04 1.64 1.80 2dcuB1 LEU 12 HG 0.30 0.00 -0.04 -0.04 1.64 1.86 2dcuB1 LEU 12 HD13 -0.35 -0.01 0.01 -0.04 0.93 0.55 2dcuB1 LEU 12 HD23 0.35 -0.02 -0.03 -0.04 0.89 1.15 2dcuB1 GLU 13 H 0.01 0.44 0.07 -0.55 8.60 8.58 2dcuB1 GLU 13 HA 0.27 0.07 0.44 -0.75 4.29 4.32 2dcuB1 GLU 13 HB2 0.07 -0.03 0.09 -0.04 2.09 2.18 2dcuB1 GLU 13 HB3 0.03 0.04 0.07 -0.04 1.99 2.09 2dcuB1 GLU 13 HG2 0.07 -0.02 0.07 -0.04 2.34 2.43 2dcuB1 GLU 13 HG3 0.06 0.00 0.03 -0.04 2.34 2.39 2dcuB1 LYS 14 H -0.05 0.66 -0.19 -0.55 8.42 8.29 2dcuB1 LYS 14 HA -0.02 0.02 0.48 -0.75 4.32 4.05 2dcuB1 LYS 14 HB2 -0.05 -0.01 0.02 -0.04 1.87 1.80 2dcuB1 LYS 14 HB3 -0.08 0.12 0.06 -0.04 1.79 1.85 2dcuB1 LYS 14 HG2 -0.05 -0.04 0.01 -0.04 1.46 1.35 2dcuB1 LYS 14 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.39 2dcuB1 LYS 14 HD2 -0.06 -0.01 -0.04 -0.04 1.69 1.55 2dcuB1 LYS 14 HD3 -0.07 0.03 -0.06 -0.04 1.68 1.53 2dcuB1 LYS 14 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2dcuB1 LYS 14 HE3 -0.05 -0.02 -0.04 -0.04 2.99 2.85 2dcuB1 ALA 15 H -0.15 0.35 -0.47 -0.55 8.40 7.59 2dcuB1 ALA 15 HA -0.13 -0.00 0.44 -0.75 4.34 3.89 2dcuB1 ALA 15 HB3 -0.36 0.06 0.17 -0.04 1.41 1.24 2dcuB1 TYR 16 H 0.06 0.30 -0.44 -0.55 8.29 7.67 2dcuB1 TYR 16 HA -0.01 0.14 0.92 -0.75 4.56 4.87 2dcuB1 TYR 16 HB2 -0.01 0.03 0.08 -0.04 3.06 3.11 2dcuB1 TYR 16 HB3 0.00 0.04 0.13 -0.04 2.98 3.11 2dcuB1 TYR 16 HD2 -0.01 -0.02 -0.09 -0.04 7.15 6.99 2dcuB1 TYR 16 HE2 0.00 -0.06 -0.06 -0.04 6.85 6.68 2dcuB1 GLN 17 H 0.05 0.25 -0.11 -0.55 8.47 8.11 2dcuB1 GLN 17 HA 0.05 0.17 0.69 -0.75 4.36 4.51 2dcuB1 GLN 17 HB2 0.03 0.04 0.12 -0.04 2.15 2.30 2dcuB1 GLN 17 HB3 0.01 0.01 0.03 -0.04 2.02 2.03 2dcuB1 GLN 17 HG2 0.01 0.05 0.08 -0.04 2.40 2.50 2dcuB1 GLN 17 HG3 0.01 -0.03 0.03 -0.04 2.39 2.36 2dcuB1 GLN 17 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.88 2dcuB1 GLN 17 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.64 2dcuB1 GLU 18 H 0.01 0.11 -0.10 -0.55 8.60 8.07 2dcuB1 GLU 18 HA 0.01 0.05 0.41 -0.75 4.29 4.00 2dcuB1 GLU 18 HB2 -0.03 0.06 0.01 -0.04 2.09 2.08 2dcuB1 GLU 18 HB3 -0.02 -0.06 -0.02 -0.04 1.99 1.84 2dcuB1 GLU 18 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 2dcuB1 GLU 18 HG3 -0.02 0.08 0.05 -0.04 2.34 2.41 2dcuB1 LEU 19 H 0.04 -0.08 -0.56 -0.55 8.37 7.23 2dcuB1 LEU 19 HA 0.05 -0.04 0.33 -0.75 4.35 3.93 2dcuB1 LEU 19 HB2 0.17 0.07 0.17 -0.04 1.64 2.01 2dcuB1 LEU 19 HB3 0.14 0.00 0.01 -0.04 1.64 1.75 2dcuB1 LEU 19 HG 0.17 -0.05 0.13 -0.04 1.64 1.85 2dcuB1 LEU 19 HD13 0.07 -0.03 0.01 -0.04 0.93 0.94 2dcuB1 LEU 19 HD23 -0.04 0.00 0.13 -0.04 0.89 0.95 2dcuB1 PRO 20 HA 0.06 0.09 0.36 -0.51 4.44 4.44 2dcuB1 PRO 20 HB2 0.07 -0.07 -0.03 -0.04 2.28 2.20 2dcuB1 PRO 20 HB3 0.07 -0.05 0.11 -0.04 2.02 2.10 2dcuB1 PRO 20 HG2 0.07 -0.01 0.06 -0.04 2.03 2.10 2dcuB1 PRO 20 HG3 0.06 0.06 0.11 -0.04 2.03 2.22 2dcuB1 PRO 20 HD2 0.06 0.03 0.20 -0.04 3.68 3.93 2dcuB1 PRO 20 HD3 0.05 0.33 0.21 -0.04 3.65 4.19 2dcuB1 GLU 21 H 0.07 0.09 0.13 -0.55 8.60 8.33 2dcuB1 GLU 21 HA 0.15 0.20 0.66 -0.75 4.29 4.54 2dcuB1 GLU 21 HB2 0.07 -0.14 0.18 -0.04 2.09 2.16 2dcuB1 GLU 21 HB3 0.17 0.06 0.01 -0.04 1.99 2.19 2dcuB1 GLU 21 HG2 0.03 0.01 -0.00 -0.04 2.34 2.34 2dcuB1 GLU 21 HG3 0.02 0.03 -0.05 -0.04 2.34 2.29 2dcuB1 ASN 22 H 0.05 0.05 0.11 -0.55 8.53 8.20 2dcuB1 ASN 22 HA -0.04 -0.09 0.48 -0.75 4.76 4.36 2dcuB1 ASN 22 HB2 -0.02 0.91 0.20 -0.04 2.88 3.93 2dcuB1 ASN 22 HB3 -0.00 -0.12 0.15 -0.04 2.79 2.78 2dcuB1 ASN 22 HD21 0.06 0.04 -0.05 -0.04 7.03 7.03 2dcuB1 ASN 22 HD22 0.05 -0.07 0.05 -0.04 7.74 7.72 2dcuB1 VAL 23 H 0.08 -0.22 -0.99 -0.55 8.24 6.56 2dcuB1 VAL 23 HA 0.08 0.20 0.87 -0.75 4.13 4.54 2dcuB1 VAL 23 HB 0.09 -0.01 -0.02 -0.04 2.12 2.13 2dcuB1 VAL 23 HG13 0.08 -0.05 -0.14 -0.04 0.97 0.82 2dcuB1 VAL 23 HG23 0.09 0.01 -0.25 -0.04 0.95 0.75 2dcuB1 LYS 24 H 0.11 0.16 -0.29 -0.55 8.42 7.84 2dcuB1 LYS 24 HA 0.09 -0.09 0.35 -0.75 4.32 3.91 2dcuB1 LYS 24 HB2 0.10 0.44 0.05 -0.04 1.87 2.41 2dcuB1 LYS 24 HB3 0.14 -0.26 0.32 -0.04 1.79 1.96 2dcuB1 LYS 24 HG2 0.07 -0.20 -0.17 -0.04 1.46 1.11 2dcuB1 LYS 24 HG3 0.10 0.44 0.20 -0.04 1.46 2.16 2dcuB1 LYS 24 HD2 -0.00 -0.19 -0.02 -0.04 1.69 1.43 2dcuB1 LYS 24 HD3 0.03 -0.15 0.03 -0.04 1.68 1.54 2dcuB1 LYS 24 HE2 -0.01 -0.19 0.05 -0.04 2.99 2.80 2dcuB1 LYS 24 HE3 0.04 0.50 0.07 -0.04 2.99 3.56 2dcuB1 HIS 25 H 0.37 0.24 -0.01 -0.55 8.41 8.46 2dcuB1 HIS 25 HA -0.08 0.27 1.07 -0.75 4.63 5.14 2dcuB1 HIS 25 HB2 0.46 -0.16 0.12 -0.04 3.26 3.64 2dcuB1 HIS 25 HB3 0.11 0.04 -0.06 -0.04 3.20 3.25 2dcuB1 HIS 25 HD2 0.02 -0.05 -0.01 -0.04 6.97 6.88 2dcuB1 HIS 25 HE1 0.01 -0.07 -0.09 -0.04 7.75 7.55 2dcuB1 HIS 26 H -0.17 0.06 0.07 -0.55 8.41 7.83 2dcuB1 HIS 26 HA -0.06 0.04 0.31 -0.75 4.63 4.16 2dcuB1 HIS 26 HB2 -0.11 -0.12 0.11 -0.04 3.26 3.10 2dcuB1 HIS 26 HB3 -0.04 0.00 0.04 -0.04 3.20 3.16 2dcuB1 HIS 26 HD2 0.01 -0.01 0.04 -0.04 6.97 6.96 2dcuB1 HIS 26 HE1 0.09 0.04 0.04 -0.04 7.75 7.87 2dcuB1 LYS 27 H -0.32 0.02 -0.09 -0.55 8.42 7.48 2dcuB1 LYS 27 HA -0.10 0.01 0.52 -0.75 4.32 4.00 2dcuB1 LYS 27 HB2 -0.10 -0.01 0.09 -0.04 1.87 1.80 2dcuB1 LYS 27 HB3 -0.22 -0.08 0.05 -0.04 1.79 1.50 2dcuB1 LYS 27 HG2 -0.07 0.33 -0.11 -0.04 1.46 1.56 2dcuB1 LYS 27 HG3 -0.13 -0.08 -0.31 -0.04 1.46 0.89 2dcuB1 LYS 27 HD2 -0.13 0.01 -0.05 -0.04 1.69 1.48 2dcuB1 LYS 27 HD3 -0.07 -0.01 0.04 -0.04 1.68 1.60 2dcuB1 LYS 27 HE2 -0.05 -0.00 0.04 -0.04 2.99 2.95 2dcuB1 LYS 27 HE3 -0.06 -0.07 0.14 -0.04 2.99 2.95 2dcuB1 SER 28 H -0.13 0.10 0.17 -0.55 8.46 8.05 2dcuB1 SER 28 HA -0.17 0.19 1.21 -0.75 4.49 4.97 2dcuB1 SER 28 HB2 0.14 -0.19 0.13 -0.04 3.95 3.99 2dcuB1 SER 28 HB3 0.08 0.08 -0.04 -0.04 3.93 4.01 2dcuB1 ARG 29 H -0.21 0.12 0.18 -0.55 8.46 7.99 2dcuB1 ARG 29 HA -0.54 0.05 0.64 -0.75 4.34 3.73 2dcuB1 ARG 29 HB2 -0.15 -0.00 0.18 -0.04 1.90 1.89 2dcuB1 ARG 29 HB3 -0.11 -0.07 0.18 -0.04 1.80 1.76 2dcuB1 ARG 29 HG2 -0.09 -0.20 -0.02 -0.04 1.67 1.31 2dcuB1 ARG 29 HG3 -0.11 0.07 0.10 -0.04 1.67 1.69 2dcuB1 ARG 29 HD2 -0.01 -0.13 -0.12 -0.04 3.22 2.92 2dcuB1 ARG 29 HD3 -0.02 0.38 0.01 -0.04 3.22 3.54 2dcuB1 PHE 30 H -0.42 0.06 0.15 -0.55 8.34 7.57 2dcuB1 PHE 30 HA 0.02 0.31 0.94 -0.75 4.62 5.13 2dcuB1 PHE 30 HB2 0.01 -0.05 -0.03 -0.04 3.15 3.04 2dcuB1 PHE 30 HB3 0.01 0.12 -0.03 -0.04 3.06 3.11 2dcuB1 PHE 30 HD2 -0.00 -0.02 0.01 -0.04 7.28 7.23 2dcuB1 PHE 30 HE2 -0.01 -0.06 0.08 -0.04 7.38 7.35 2dcuB1 PHE 30 HZ -0.01 -0.07 0.06 -0.04 7.32 7.26 2dcuB1 GLU 31 H 0.14 0.01 0.06 -0.55 8.60 8.27 2dcuB1 GLU 31 HA 0.12 0.13 0.36 -0.75 4.29 4.15 2dcuB1 GLU 31 HB2 0.07 0.11 0.09 -0.04 2.09 2.31 2dcuB1 GLU 31 HB3 0.09 0.01 0.15 -0.04 1.99 2.19 2dcuB1 GLU 31 HG2 0.36 -0.05 0.06 -0.04 2.34 2.67 2dcuB1 GLU 31 HG3 0.13 -0.04 0.16 -0.04 2.34 2.54 2dcuB1 VAL 32 H 0.07 0.08 -0.71 -0.55 8.24 7.12 2dcuB1 VAL 32 HA 0.04 0.19 0.51 -0.75 4.13 4.11 2dcuB1 VAL 32 HB 0.05 0.01 -0.13 -0.04 2.12 2.01 2dcuB1 VAL 32 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 2dcuB1 VAL 32 HG23 0.06 -0.02 -0.08 -0.04 0.95 0.87 2dcuB1 PRO 33 HA 0.05 0.03 0.55 -0.51 4.44 4.56 2dcuB1 PRO 33 HB2 0.04 0.02 -0.01 -0.04 2.28 2.29 2dcuB1 PRO 33 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 2dcuB1 PRO 33 HG2 0.03 -0.05 0.02 -0.04 2.03 1.99 2dcuB1 PRO 33 HG3 0.03 -0.01 0.02 -0.04 2.03 2.02 2dcuB1 PRO 33 HD2 0.03 0.02 0.16 -0.04 3.68 3.85 2dcuB1 PRO 33 HD3 0.04 0.52 0.32 -0.04 3.65 4.48 2dcuB1 GLY 34 H 0.05 0.09 0.11 -0.55 8.43 8.13 2dcuB1 GLY 34 HA2 0.06 0.03 0.28 -0.51 4.01 3.87 2dcuB1 GLY 34 HA3 0.06 0.02 0.30 -0.51 4.01 3.88 2dcuB1 ALA 35 H 0.07 0.08 0.11 -0.55 8.40 8.11 2dcuB1 ALA 35 HA 0.06 0.03 0.37 -0.75 4.34 4.05 2dcuB1 ALA 35 HB3 0.05 -0.00 0.02 -0.04 1.41 1.44 2dcuB1 LEU 36 H 0.04 0.11 0.10 -0.55 8.37 8.07 2dcuB1 LEU 36 HA 0.01 0.19 0.80 -0.75 4.35 4.60 2dcuB1 LEU 36 HB2 0.03 0.15 -0.01 -0.04 1.64 1.77 2dcuB1 LEU 36 HB3 0.03 -0.19 0.19 -0.04 1.64 1.63 2dcuB1 LEU 36 HG 0.01 0.06 -0.01 -0.04 1.64 1.66 2dcuB1 LEU 36 HD13 0.02 0.01 -0.08 -0.04 0.93 0.85 2dcuB1 LEU 36 HD23 0.01 -0.05 -0.30 -0.04 0.89 0.52 2dcuB1 VAL 37 H -0.01 0.25 0.07 -0.55 8.24 8.00 2dcuB1 VAL 37 HA -0.00 0.25 1.12 -0.75 4.13 4.74 2dcuB1 VAL 37 HB -0.04 -0.00 0.07 -0.04 2.12 2.12 2dcuB1 VAL 37 HG13 0.01 0.02 -0.20 -0.04 0.97 0.76 2dcuB1 VAL 37 HG23 -0.00 -0.01 -0.21 -0.04 0.95 0.68 2dcuB1 THR 38 H -0.00 0.59 0.31 -0.55 8.28 8.63 2dcuB1 THR 38 HA -0.01 0.17 0.96 -0.75 4.39 4.75 2dcuB1 THR 38 HB -0.01 0.02 0.24 -0.04 4.32 4.53 2dcuB1 THR 38 HG23 -0.01 -0.00 -0.13 -0.04 1.22 1.04 2dcuB1 ILE 39 H -0.02 0.22 0.09 -0.55 8.25 7.98 2dcuB1 ILE 39 HA -0.01 0.25 1.04 -0.75 4.18 4.70 2dcuB1 ILE 39 HB -0.03 -0.01 0.17 -0.04 1.89 1.97 2dcuB1 ILE 39 HG12 -0.01 -0.03 -0.06 -0.04 1.49 1.36 2dcuB1 ILE 39 HG13 -0.02 -0.05 -0.13 -0.04 1.21 0.97 2dcuB1 ILE 39 HG23 -0.05 0.02 -0.21 -0.04 0.93 0.65 2dcuB1 ILE 39 HD13 -0.04 0.06 -0.19 -0.04 0.88 0.67 2dcuB1 GLU 40 H -0.02 0.54 0.24 -0.55 8.60 8.81 2dcuB1 GLU 40 HA -0.02 0.12 0.88 -0.75 4.29 4.51 2dcuB1 GLU 40 HB2 -0.01 -0.02 -0.05 -0.04 2.09 1.97 2dcuB1 GLU 40 HB3 -0.01 0.02 0.07 -0.04 1.99 2.02 2dcuB1 GLU 40 HG2 -0.01 -0.02 -0.12 -0.04 2.34 2.16 2dcuB1 GLU 40 HG3 -0.01 -0.05 0.05 -0.04 2.34 2.28 2dcuB1 GLY 41 H -0.02 0.13 0.13 -0.55 8.43 8.13 2dcuB1 GLY 41 HA2 -0.02 0.03 0.35 -0.51 4.01 3.86 2dcuB1 GLY 41 HA3 -0.02 -0.01 0.41 -0.51 4.01 3.89 2dcuB1 ASN 42 H -0.03 0.11 0.17 -0.55 8.53 8.24 2dcuB1 ASN 42 HA -0.05 0.16 0.78 -0.75 4.76 4.89 2dcuB1 ASN 42 HB2 -0.03 -0.04 0.11 -0.04 2.88 2.88 2dcuB1 ASN 42 HB3 -0.04 0.04 0.22 -0.04 2.79 2.97 2dcuB1 ASN 42 HD21 -0.03 -0.01 -0.04 -0.04 7.03 6.91 2dcuB1 ASN 42 HD22 -0.03 -0.00 -0.01 -0.04 7.74 7.66 2dcuB1 LYS 43 H -0.03 0.57 -0.10 -0.55 8.42 8.31 2dcuB1 LYS 43 HA -0.02 0.24 0.69 -0.75 4.32 4.48 2dcuB1 LYS 43 HB2 -0.00 0.17 0.13 -0.04 1.87 2.12 2dcuB1 LYS 43 HB3 -0.01 -0.09 -0.19 -0.04 1.79 1.46 2dcuB1 LYS 43 HG2 -0.01 0.06 0.05 -0.04 1.46 1.51 2dcuB1 LYS 43 HG3 -0.01 -0.06 -0.35 -0.04 1.46 1.01 2dcuB1 LYS 43 HD2 -0.01 -0.06 -0.08 -0.04 1.69 1.49 2dcuB1 LYS 43 HD3 -0.01 -0.01 -0.08 -0.04 1.68 1.53 2dcuB1 LYS 43 HE2 -0.01 -0.04 -0.07 -0.04 2.99 2.83 2dcuB1 LYS 43 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.84 2dcuB1 THR 44 H 0.05 0.36 0.30 -0.55 8.28 8.45 2dcuB1 THR 44 HA 0.02 0.12 0.95 -0.75 4.39 4.72 2dcuB1 THR 44 HB 0.23 -0.09 0.05 -0.04 4.32 4.47 2dcuB1 THR 44 HG23 0.10 -0.01 -0.12 -0.04 1.22 1.14 2dcuB1 ILE 45 H 0.00 0.63 0.36 -0.55 8.25 8.70 2dcuB1 ILE 45 HA -0.03 0.35 1.26 -0.75 4.18 5.00 2dcuB1 ILE 45 HB -0.02 0.00 -0.05 -0.04 1.89 1.79 2dcuB1 ILE 45 HG12 -0.02 -0.15 -0.40 -0.04 1.49 0.89 2dcuB1 ILE 45 HG13 -0.03 0.23 -0.09 -0.04 1.21 1.27 2dcuB1 ILE 45 HG23 -0.01 0.08 0.20 -0.04 0.93 1.17 2dcuB1 ILE 45 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 2dcuB1 ILE 46 H -0.07 0.38 0.22 -0.55 8.25 8.22 2dcuB1 ILE 46 HA 0.00 0.48 1.06 -0.75 4.18 4.97 2dcuB1 ILE 46 HB 0.01 0.04 0.07 -0.04 1.89 1.97 2dcuB1 ILE 46 HG12 -0.11 -0.04 0.28 -0.04 1.49 1.58 2dcuB1 ILE 46 HG13 0.11 -0.15 0.01 -0.04 1.21 1.14 2dcuB1 ILE 46 HG23 -0.08 0.02 -0.05 -0.04 0.93 0.78 2dcuB1 ILE 46 HD13 0.09 0.02 -0.04 -0.04 0.88 0.91 2dcuB1 GLU 47 H 0.02 0.40 0.17 -0.55 8.60 8.64 2dcuB1 GLU 47 HA 0.03 0.03 0.89 -0.75 4.29 4.49 2dcuB1 GLU 47 HB2 0.02 0.07 0.21 -0.04 2.09 2.35 2dcuB1 GLU 47 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 2dcuB1 GLU 47 HG2 0.01 0.06 0.06 -0.04 2.34 2.42 2dcuB1 GLU 47 HG3 0.02 0.02 -0.00 -0.04 2.34 2.34 2dcuB1 ASN 48 H 0.08 0.02 -0.32 -0.55 8.53 7.76 2dcuB1 ASN 48 HA 0.06 0.24 0.85 -0.75 4.76 5.15 2dcuB1 ASN 48 HB2 0.04 0.01 0.03 -0.04 2.88 2.92 2dcuB1 ASN 48 HB3 0.07 -0.10 0.06 -0.04 2.79 2.77 2dcuB1 ASN 48 HD21 0.04 0.02 -0.12 -0.04 7.03 6.93 2dcuB1 ASN 48 HD22 0.05 0.07 -0.02 -0.04 7.74 7.80 2dcuB1 PHE 49 H 0.20 0.16 -0.15 -0.55 8.34 8.01 2dcuB1 PHE 49 HA -0.01 0.02 0.28 -0.75 4.62 4.16 2dcuB1 PHE 49 HB2 -0.01 0.18 0.05 -0.04 3.15 3.33 2dcuB1 PHE 49 HB3 -0.01 -0.07 -0.15 -0.04 3.06 2.79 2dcuB1 PHE 49 HD2 -0.03 -0.02 -0.09 -0.04 7.28 7.10 2dcuB1 PHE 49 HE2 -0.06 0.01 -0.10 -0.04 7.38 7.18 2dcuB1 PHE 49 HZ -0.09 -0.12 -0.14 -0.04 7.32 6.92 2dcuB1 LYS 50 H 0.13 0.26 -0.15 -0.55 8.42 8.11 2dcuB1 LYS 50 HA -0.13 -0.02 0.32 -0.75 4.32 3.74 2dcuB1 LYS 50 HB2 -0.01 0.02 0.04 -0.04 1.87 1.88 2dcuB1 LYS 50 HB3 0.04 -0.11 0.15 -0.04 1.79 1.83 2dcuB1 LYS 50 HG2 0.04 0.14 0.04 -0.04 1.46 1.63 2dcuB1 LYS 50 HG3 0.01 0.08 -0.06 -0.04 1.46 1.44 2dcuB1 LYS 50 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.60 2dcuB1 LYS 50 HD3 0.02 0.05 -0.02 -0.04 1.68 1.69 2dcuB1 LYS 50 HE2 -0.01 -0.05 -0.13 -0.04 2.99 2.77 2dcuB1 LYS 50 HE3 0.00 0.00 -0.05 -0.04 2.99 2.91 2dcuB1 ASP 51 H 0.01 0.17 -0.34 -0.55 8.40 7.69 2dcuB1 ASP 51 HA -0.01 -0.00 0.33 -0.75 4.63 4.19 2dcuB1 ASP 51 HB2 0.02 0.34 0.19 -0.04 2.71 3.23 2dcuB1 ASP 51 HB3 0.02 0.03 0.04 -0.04 2.70 2.74 2dcuB1 ILE 52 H -0.03 0.34 -0.10 -0.55 8.25 7.91 2dcuB1 ILE 52 HA -0.01 0.08 0.39 -0.75 4.18 3.88 2dcuB1 ILE 52 HB -0.10 0.04 0.18 -0.04 1.89 1.96 2dcuB1 ILE 52 HG12 0.07 -0.13 -0.09 -0.04 1.49 1.30 2dcuB1 ILE 52 HG13 0.04 0.14 -0.05 -0.04 1.21 1.30 2dcuB1 ILE 52 HG23 -0.03 -0.02 -0.18 -0.04 0.93 0.67 2dcuB1 ILE 52 HD13 0.06 -0.06 -0.22 -0.04 0.88 0.62 2dcuB1 ALA 53 H -0.33 0.33 0.01 -0.55 8.40 7.86 2dcuB1 ALA 53 HA -0.13 -0.01 0.35 -0.75 4.34 3.79 2dcuB1 ALA 53 HB3 -0.33 0.05 0.02 -0.04 1.41 1.11 2dcuB1 ASP 54 H -0.10 0.76 0.00 -0.55 8.40 8.51 2dcuB1 ASP 54 HA -0.04 -0.01 0.39 -0.75 4.63 4.22 2dcuB1 ASP 54 HB2 -0.03 0.18 0.03 -0.04 2.71 2.85 2dcuB1 ASP 54 HB3 -0.02 -0.03 0.02 -0.04 2.70 2.64 2dcuB1 ALA 55 H -0.03 0.44 -0.60 -0.55 8.40 7.67 2dcuB1 ALA 55 HA 0.01 0.04 0.73 -0.75 4.34 4.36 2dcuB1 ALA 55 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 2dcuB1 LEU 56 H -0.01 0.46 0.10 -0.55 8.37 8.37 2dcuB1 LEU 56 HA 0.01 0.06 0.61 -0.75 4.35 4.28 2dcuB1 LEU 56 HB2 0.05 -0.00 0.10 -0.04 1.64 1.75 2dcuB1 LEU 56 HB3 0.10 -0.03 0.08 -0.04 1.64 1.75 2dcuB1 LEU 56 HG 0.04 0.08 -0.05 -0.04 1.64 1.66 2dcuB1 LEU 56 HD13 0.11 -0.05 -0.19 -0.04 0.93 0.76 2dcuB1 LEU 56 HD23 0.07 -0.02 -0.03 -0.04 0.89 0.88 2dcuB1 ASN 57 H -0.01 0.13 -0.44 -0.55 8.53 7.66 2dcuB1 ASN 57 HA -0.01 -0.03 0.24 -0.75 4.76 4.20 2dcuB1 ASN 57 HB2 -0.01 -0.00 -0.15 -0.04 2.88 2.68 2dcuB1 ASN 57 HB3 -0.01 0.25 0.02 -0.04 2.79 3.01 2dcuB1 ASN 57 HD21 -0.02 -0.10 0.06 -0.04 7.03 6.93 2dcuB1 ASN 57 HD22 -0.02 0.16 0.11 -0.04 7.74 7.95 2dcuB1 ARG 58 H 0.00 0.37 -0.14 -0.55 8.46 8.14 2dcuB1 ARG 58 HA 0.01 0.15 0.85 -0.75 4.34 4.60 2dcuB1 ARG 58 HB2 0.14 -0.00 -0.10 -0.04 1.90 1.90 2dcuB1 ARG 58 HB3 0.17 -0.06 -0.09 -0.04 1.80 1.79 2dcuB1 ARG 58 HG2 0.24 -0.01 -0.11 -0.04 1.67 1.76 2dcuB1 ARG 58 HG3 0.10 -0.14 0.04 -0.04 1.67 1.63 2dcuB1 ARG 58 HD2 0.00 0.11 0.02 -0.04 3.22 3.31 2dcuB1 ARG 58 HD3 0.04 0.28 -0.28 -0.04 3.22 3.22 2dcuB1 ASP 59 H 0.00 0.11 0.10 -0.55 8.40 8.07 2dcuB1 ASP 59 HA -0.01 0.14 0.32 -0.75 4.63 4.33 2dcuB1 ASP 59 HB2 0.10 -0.19 0.03 -0.04 2.71 2.61 2dcuB1 ASP 59 HB3 0.03 -0.03 0.15 -0.04 2.70 2.81 2dcuB1 PRO 60 HA -0.20 0.19 0.63 -0.51 4.44 4.54 2dcuB1 PRO 60 HB2 0.05 -0.01 0.08 -0.04 2.28 2.37 2dcuB1 PRO 60 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 2dcuB1 PRO 60 HG2 0.01 0.07 0.08 -0.04 2.03 2.14 2dcuB1 PRO 60 HG3 -0.04 0.14 0.02 -0.04 2.03 2.11 2dcuB1 PRO 60 HD2 0.02 0.02 0.25 -0.04 3.68 3.93 2dcuB1 PRO 60 HD3 -0.01 0.21 0.21 -0.04 3.65 4.03 2dcuB1 GLN 61 H 0.06 0.23 0.10 -0.55 8.47 8.31 2dcuB1 GLN 61 HA 0.12 0.07 0.55 -0.75 4.36 4.35 2dcuB1 GLN 61 HB2 0.07 0.04 0.08 -0.04 2.15 2.29 2dcuB1 GLN 61 HB3 0.06 0.08 0.05 -0.04 2.02 2.17 2dcuB1 GLN 61 HG2 0.06 0.01 0.05 -0.04 2.40 2.47 2dcuB1 GLN 61 HG3 0.07 -0.05 0.02 -0.04 2.39 2.38 2dcuB1 GLN 61 HE21 0.03 0.05 0.02 -0.04 6.97 7.03 2dcuB1 GLN 61 HE22 0.04 -0.04 0.02 -0.04 7.69 7.67 2dcuB1 HIS 62 H 0.13 0.07 -0.51 -0.55 8.41 7.55 2dcuB1 HIS 62 HA 0.02 0.15 0.44 -0.75 4.63 4.49 2dcuB1 HIS 62 HB2 0.02 -0.04 0.03 -0.04 3.26 3.24 2dcuB1 HIS 62 HB3 0.02 0.08 -0.10 -0.04 3.20 3.16 2dcuB1 HIS 62 HD2 0.06 -0.01 0.03 -0.04 6.97 7.01 2dcuB1 HIS 62 HE1 -0.34 0.09 -0.03 -0.04 7.75 7.44 2dcuB1 LEU 63 H -0.00 0.18 -0.53 -0.55 8.37 7.47 2dcuB1 LEU 63 HA -0.40 0.17 0.57 -0.75 4.35 3.94 2dcuB1 LEU 63 HB2 -0.32 0.11 -0.04 -0.04 1.64 1.35 2dcuB1 LEU 63 HB3 0.01 0.03 -0.05 -0.04 1.64 1.59 2dcuB1 LEU 63 HG -1.22 0.03 -0.06 -0.04 1.64 0.35 2dcuB1 LEU 63 HD13 -0.38 0.01 -0.10 -0.04 0.93 0.42 2dcuB1 LEU 63 HD23 0.12 -0.03 -0.16 -0.04 0.89 0.78 2dcuB1 LEU 64 H 0.21 0.26 -0.04 -0.55 8.37 8.26 2dcuB1 LEU 64 HA -0.03 0.01 0.28 -0.75 4.35 3.85 2dcuB1 LEU 64 HB2 0.16 0.02 0.10 -0.04 1.64 1.88 2dcuB1 LEU 64 HB3 0.04 0.09 0.06 -0.04 1.64 1.79 2dcuB1 LEU 64 HG -0.02 -0.01 -0.07 -0.04 1.64 1.50 2dcuB1 LEU 64 HD13 -0.07 0.03 -0.12 -0.04 0.93 0.72 2dcuB1 LEU 64 HD23 -0.22 -0.02 -0.20 -0.04 0.89 0.40 2dcuB1 LYS 65 H -0.01 0.29 -0.60 -0.55 8.42 7.54 2dcuB1 LYS 65 HA -0.04 0.06 0.40 -0.75 4.32 3.98 2dcuB1 LYS 65 HB2 -0.06 0.10 0.04 -0.04 1.87 1.91 2dcuB1 LYS 65 HB3 -0.03 0.03 -0.09 -0.04 1.79 1.66 2dcuB1 LYS 65 HG2 -0.00 -0.08 -0.03 -0.04 1.46 1.30 2dcuB1 LYS 65 HG3 0.02 0.05 0.02 -0.04 1.46 1.50 2dcuB1 LYS 65 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 2dcuB1 LYS 65 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 2dcuB1 LYS 65 HE2 -0.00 0.03 -0.08 -0.04 2.99 2.90 2dcuB1 LYS 65 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.88 2dcuB1 PHE 66 H -0.03 0.33 -0.12 -0.55 8.34 7.97 2dcuB1 PHE 66 HA -0.07 0.04 0.31 -0.75 4.62 4.15 2dcuB1 PHE 66 HB2 -0.24 0.08 0.12 -0.04 3.15 3.06 2dcuB1 PHE 66 HB3 -0.24 0.01 0.09 -0.04 3.06 2.88 2dcuB1 PHE 66 HD2 0.08 -0.01 -0.08 -0.04 7.28 7.23 2dcuB1 PHE 66 HE2 0.18 0.24 -0.01 -0.04 7.38 7.74 2dcuB1 PHE 66 HZ 0.13 -0.02 -0.11 -0.04 7.32 7.28 2dcuB1 LEU 67 H -0.07 0.40 -0.70 -0.55 8.37 7.46 2dcuB1 LEU 67 HA -0.34 0.04 0.47 -0.75 4.35 3.76 2dcuB1 LEU 67 HB2 -0.12 0.20 0.08 -0.04 1.64 1.75 2dcuB1 LEU 67 HB3 -0.20 -0.07 -0.10 -0.04 1.64 1.23 2dcuB1 LEU 67 HG 0.01 0.06 -0.13 -0.04 1.64 1.54 2dcuB1 LEU 67 HD13 -0.09 -0.03 -0.13 -0.04 0.93 0.64 2dcuB1 LEU 67 HD23 -0.12 -0.01 -0.11 -0.04 0.89 0.61 2dcuB1 LEU 68 H -0.13 0.44 0.09 -0.55 8.37 8.23 2dcuB1 LEU 68 HA -0.14 -0.16 0.22 -0.75 4.35 3.52 2dcuB1 LEU 68 HB2 -0.07 0.05 0.08 -0.04 1.64 1.66 2dcuB1 LEU 68 HB3 -0.07 0.08 0.18 -0.04 1.64 1.80 2dcuB1 LEU 68 HG -0.10 0.24 0.13 -0.04 1.64 1.87 2dcuB1 LEU 68 HD13 -0.05 -0.01 0.06 -0.04 0.93 0.89 2dcuB1 LEU 68 HD23 -0.09 0.04 -0.19 -0.04 0.89 0.61 2dcuB1 ARG 69 H -0.17 0.09 -1.31 -0.55 8.46 6.51 2dcuB1 ARG 69 HA -0.07 0.03 0.64 -0.75 4.34 4.19 2dcuB1 ARG 69 HB2 -0.05 -0.04 -0.04 -0.04 1.90 1.73 2dcuB1 ARG 69 HB3 -0.19 0.14 0.14 -0.04 1.80 1.85 2dcuB1 ARG 69 HG2 -0.05 0.01 -0.23 -0.04 1.67 1.36 2dcuB1 ARG 69 HG3 -0.01 -0.05 -0.01 -0.04 1.67 1.56 2dcuB1 ARG 69 HD2 0.08 -0.04 -0.02 -0.04 3.22 3.20 2dcuB1 ARG 69 HD3 0.10 -0.04 -0.04 -0.04 3.22 3.21 2dcuB1 GLU 70 H -0.38 0.45 0.22 -0.55 8.60 8.35 2dcuB1 GLU 70 HA -0.15 -0.02 0.41 -0.75 4.29 3.77 2dcuB1 GLU 70 HB2 -0.44 -0.01 0.18 -0.04 2.09 1.78 2dcuB1 GLU 70 HB3 -0.22 -0.10 0.09 -0.04 1.99 1.72 2dcuB1 GLU 70 HG2 -0.79 0.15 0.19 -0.04 2.34 1.84 2dcuB1 GLU 70 HG3 -0.85 -0.07 0.07 -0.04 2.34 1.45 2dcuB1 ILE 71 H -0.20 0.72 -0.40 -0.55 8.25 7.82 2dcuB1 ILE 71 HA -0.13 0.10 0.73 -0.75 4.18 4.12 2dcuB1 ILE 71 HB -0.30 0.00 -0.30 -0.04 1.89 1.25 2dcuB1 ILE 71 HG12 -0.28 0.04 -0.17 -0.04 1.49 1.04 2dcuB1 ILE 71 HG13 -0.26 0.03 -0.32 -0.04 1.21 0.61 2dcuB1 ILE 71 HG23 -0.54 -0.04 -0.16 -0.04 0.93 0.15 2dcuB1 ILE 71 HD13 -0.54 -0.04 -0.20 -0.04 0.88 0.05 2dcuB1 ALA 72 H -0.02 0.05 -0.03 -0.55 8.40 7.86 2dcuB1 ALA 72 HA -0.03 0.44 1.02 -0.75 4.34 5.01 2dcuB1 ALA 72 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 2dcuB1 THR 73 H -0.06 0.31 -0.13 -0.55 8.28 7.85 2dcuB1 THR 73 HA 0.05 0.22 0.78 -0.75 4.39 4.68 2dcuB1 THR 73 HB 0.06 -0.09 0.06 -0.04 4.32 4.30 2dcuB1 THR 73 HG23 0.31 0.00 -0.06 -0.04 1.22 1.43 2dcuB1 ALA 74 H 0.02 0.11 0.25 -0.55 8.40 8.23 2dcuB1 ALA 74 HA -0.03 0.23 0.98 -0.75 4.34 4.76 2dcuB1 ALA 74 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 2dcuB1 GLY 75 H -0.04 0.29 0.24 -0.55 8.43 8.36 2dcuB1 GLY 75 HA2 -0.04 0.25 0.93 -0.51 4.01 4.64 2dcuB1 GLY 75 HA3 -0.08 0.02 0.39 -0.51 4.01 3.82 2dcuB1 THR 76 H -0.05 0.25 0.33 -0.55 8.28 8.26 2dcuB1 THR 76 HA -0.03 0.16 0.95 -0.75 4.39 4.72 2dcuB1 THR 76 HB -0.01 0.04 0.08 -0.04 4.32 4.39 2dcuB1 THR 76 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.13 2dcuB1 LEU 77 H -0.00 0.12 0.19 -0.55 8.37 8.14 2dcuB1 LEU 77 HA -0.04 0.28 0.99 -0.75 4.35 4.83 2dcuB1 LEU 77 HB2 0.12 -0.03 0.11 -0.04 1.64 1.80 2dcuB1 LEU 77 HB3 0.08 -0.00 0.06 -0.04 1.64 1.73 2dcuB1 LEU 77 HG 0.06 0.00 0.04 -0.04 1.64 1.70 2dcuB1 LEU 77 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 2dcuB1 LEU 77 HD23 0.11 -0.02 -0.07 -0.04 0.89 0.87 2dcuB1 GLU 78 H 0.04 0.50 0.29 -0.55 8.60 8.89 2dcuB1 GLU 78 HA 0.02 0.05 0.49 -0.75 4.29 4.10 2dcuB1 GLU 78 HB2 0.00 0.12 -0.47 -0.04 2.09 1.70 2dcuB1 GLU 78 HB3 0.01 -0.01 -0.17 -0.04 1.99 1.78 2dcuB1 GLU 78 HG2 0.01 0.01 -0.06 -0.04 2.34 2.26 2dcuB1 GLU 78 HG3 0.01 -0.10 0.07 -0.04 2.34 2.28 2dcuB1 GLY 79 H 0.02 0.18 0.12 -0.55 8.43 8.20 2dcuB1 GLY 79 HA2 0.03 0.04 0.36 -0.51 4.01 3.92 2dcuB1 GLY 79 HA3 0.02 0.08 0.38 -0.51 4.01 3.98 2dcuB1 ARG 80 H 0.06 -0.01 -0.19 -0.55 8.46 7.76 2dcuB1 ARG 80 HA 0.09 -0.11 0.33 -0.75 4.34 3.90 2dcuB1 ARG 80 HB2 0.04 0.18 0.24 -0.04 1.90 2.32 2dcuB1 ARG 80 HB3 0.04 -0.12 0.15 -0.04 1.80 1.83 2dcuB1 ARG 80 HG2 0.03 0.01 -0.99 -0.04 1.67 0.68 2dcuB1 ARG 80 HG3 0.02 0.05 -0.11 -0.04 1.67 1.60 2dcuB1 ARG 80 HD2 0.03 -0.05 -0.00 -0.04 3.22 3.15 2dcuB1 ARG 80 HD3 0.02 -0.03 -0.10 -0.04 3.22 3.08 2dcuB1 ARG 81 H 0.07 0.85 0.14 -0.55 8.46 8.96 2dcuB1 ARG 81 HA 0.06 0.09 0.99 -0.75 4.34 4.73 2dcuB1 ARG 81 HB2 0.01 -0.09 0.06 -0.04 1.90 1.84 2dcuB1 ARG 81 HB3 0.02 0.12 -0.14 -0.04 1.80 1.77 2dcuB1 ARG 81 HG2 0.01 0.09 -0.15 -0.04 1.67 1.58 2dcuB1 ARG 81 HG3 -0.01 -0.05 -0.35 -0.04 1.67 1.21 2dcuB1 ARG 81 HD2 0.01 0.07 -0.16 -0.04 3.22 3.10 2dcuB1 ARG 81 HD3 0.00 -0.05 -0.17 -0.04 3.22 2.96 2dcuB1 VAL 82 H -0.07 0.26 0.10 -0.55 8.24 7.98 2dcuB1 VAL 82 HA -0.13 0.27 0.92 -0.75 4.13 4.43 2dcuB1 VAL 82 HB -0.48 -0.02 0.08 -0.04 2.12 1.66 2dcuB1 VAL 82 HG13 -0.32 -0.01 -0.31 -0.04 0.97 0.29 2dcuB1 VAL 82 HG23 -0.83 -0.00 -0.17 -0.04 0.95 -0.10 2dcuB1 VAL 83 H -0.09 0.46 0.28 -0.55 8.24 8.35 2dcuB1 VAL 83 HA -0.04 0.20 1.00 -0.75 4.13 4.53 2dcuB1 VAL 83 HB -0.04 -0.03 0.20 -0.04 2.12 2.21 2dcuB1 VAL 83 HG13 -0.02 0.02 -0.18 -0.04 0.97 0.75 2dcuB1 VAL 83 HG23 -0.02 0.00 -0.08 -0.04 0.95 0.81 2dcuB1 LEU 84 H -0.01 0.90 0.44 -0.55 8.37 9.15 2dcuB1 LEU 84 HA -0.01 0.17 0.87 -0.75 4.35 4.62 2dcuB1 LEU 84 HB2 0.05 0.22 0.16 -0.04 1.64 2.03 2dcuB1 LEU 84 HB3 0.23 -0.15 -0.03 -0.04 1.64 1.65 2dcuB1 LEU 84 HG -0.13 -0.02 -0.14 -0.04 1.64 1.32 2dcuB1 LEU 84 HD13 -0.15 0.04 -0.32 -0.04 0.93 0.46 2dcuB1 LEU 84 HD23 -0.17 -0.01 -0.17 -0.04 0.89 0.49 2dcuB1 GLN 85 H 0.05 0.26 0.27 -0.55 8.47 8.50 2dcuB1 GLN 85 HA 0.02 0.12 0.52 -0.75 4.36 4.26 2dcuB1 GLN 85 HB2 0.04 -0.30 0.35 -0.04 2.15 2.20 2dcuB1 GLN 85 HB3 0.03 0.04 0.15 -0.04 2.02 2.20 2dcuB1 GLN 85 HG2 0.00 0.02 0.08 -0.04 2.40 2.46 2dcuB1 GLN 85 HG3 0.00 -0.04 0.11 -0.04 2.39 2.42 2dcuB1 GLN 85 HE21 -0.01 -0.01 0.05 -0.04 6.97 6.96 2dcuB1 GLN 85 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.65 2dcuB1 GLY 86 H 0.20 -0.07 -0.40 -0.55 8.43 7.62 2dcuB1 GLY 86 HA2 -0.10 0.38 0.92 -0.51 4.01 4.70 2dcuB1 GLY 86 HA3 -0.21 -0.04 0.30 -0.51 4.01 3.55 2dcuB1 ARG 87 H -0.62 0.23 0.08 -0.55 8.46 7.60 2dcuB1 ARG 87 HA -0.23 0.15 0.79 -0.75 4.34 4.30 2dcuB1 ARG 87 HB2 -0.27 0.00 0.07 -0.04 1.90 1.66 2dcuB1 ARG 87 HB3 -0.19 -0.02 -0.11 -0.04 1.80 1.44 2dcuB1 ARG 87 HG2 -0.12 0.08 -0.34 -0.04 1.67 1.24 2dcuB1 ARG 87 HG3 -0.14 0.02 -0.17 -0.04 1.67 1.34 2dcuB1 ARG 87 HD2 -0.09 -0.03 -0.06 -0.04 3.22 3.00 2dcuB1 ARG 87 HD3 -0.09 -0.05 -0.10 -0.04 3.22 2.94 2dcuB1 PHE 88 H -0.04 0.25 -0.01 -0.55 8.34 7.98 2dcuB1 PHE 88 HA -0.02 0.14 0.77 -0.75 4.62 4.76 2dcuB1 PHE 88 HB2 -0.04 -0.04 -0.09 -0.04 3.15 2.95 2dcuB1 PHE 88 HB3 -0.03 -0.00 -0.10 -0.04 3.06 2.89 2dcuB1 PHE 88 HD2 -0.03 -0.01 -0.17 -0.04 7.28 7.03 2dcuB1 PHE 88 HE2 -0.03 -0.06 -0.14 -0.04 7.38 7.10 2dcuB1 PHE 88 HZ -0.03 0.06 -0.18 -0.04 7.32 7.13 2dcuB1 THR 89 H 0.08 0.17 0.10 -0.55 8.28 8.08 2dcuB1 THR 89 HA -0.04 0.19 0.45 -0.75 4.39 4.24 2dcuB1 THR 89 HB -0.08 0.07 0.10 -0.04 4.32 4.37 2dcuB1 THR 89 HG23 0.00 0.04 0.04 -0.04 1.22 1.26 2dcuB1 PRO 90 HA -0.05 0.03 0.32 -0.51 4.44 4.23 2dcuB1 PRO 90 HB2 -0.51 0.05 0.04 -0.04 2.28 1.82 2dcuB1 PRO 90 HB3 -0.14 0.07 0.07 -0.04 2.02 1.98 2dcuB1 PRO 90 HG2 -0.17 0.11 0.10 -0.04 2.03 2.04 2dcuB1 PRO 90 HG3 -0.09 0.03 0.11 -0.04 2.03 2.04 2dcuB1 PRO 90 HD2 -0.24 0.12 0.20 -0.04 3.68 3.72 2dcuB1 PRO 90 HD3 -0.09 0.18 0.24 -0.04 3.65 3.94 2dcuB1 TYR 91 H -0.22 0.06 -0.51 -0.55 8.29 7.07 2dcuB1 TYR 91 HA 0.03 0.15 0.58 -0.75 4.56 4.56 2dcuB1 TYR 91 HB2 0.03 -0.01 -0.02 -0.04 3.06 3.01 2dcuB1 TYR 91 HB3 0.02 0.09 -0.02 -0.04 2.98 3.03 2dcuB1 TYR 91 HD2 0.02 0.02 -0.07 -0.04 7.15 7.07 2dcuB1 TYR 91 HE2 0.01 0.04 -0.03 -0.04 6.85 6.82 2dcuB1 LEU 92 H 0.11 0.23 -0.07 -0.55 8.37 8.09 2dcuB1 LEU 92 HA 0.09 0.11 0.37 -0.75 4.35 4.16 2dcuB1 LEU 92 HB2 0.12 -0.08 0.15 -0.04 1.64 1.79 2dcuB1 LEU 92 HB3 0.12 -0.02 0.05 -0.04 1.64 1.75 2dcuB1 LEU 92 HG 0.08 0.06 0.02 -0.04 1.64 1.75 2dcuB1 LEU 92 HD13 0.35 -0.01 0.03 -0.04 0.93 1.26 2dcuB1 LEU 92 HD23 -0.07 0.00 -0.24 -0.04 0.89 0.55 2dcuB1 ILE 93 H 0.05 0.31 -0.26 -0.55 8.25 7.79 2dcuB1 ILE 93 HA -0.03 0.07 0.30 -0.75 4.18 3.76 2dcuB1 ILE 93 HB 0.02 0.06 -0.06 -0.04 1.89 1.88 2dcuB1 ILE 93 HG12 -0.12 0.02 -0.12 -0.04 1.49 1.23 2dcuB1 ILE 93 HG13 0.01 -0.01 -0.17 -0.04 1.21 1.00 2dcuB1 ILE 93 HG23 0.01 -0.00 -0.20 -0.04 0.93 0.70 2dcuB1 ILE 93 HD13 -0.00 -0.01 -0.17 -0.04 0.88 0.66 2dcuB1 ALA 94 H 0.08 0.37 -0.32 -0.55 8.40 7.99 2dcuB1 ALA 94 HA 0.09 -0.06 0.35 -0.75 4.34 3.97 2dcuB1 ALA 94 HB3 0.18 0.04 0.17 -0.04 1.41 1.76 2dcuB1 ASN 95 H 0.09 0.56 -0.50 -0.55 8.53 8.13 2dcuB1 ASN 95 HA 0.08 0.09 0.58 -0.75 4.76 4.74 2dcuB1 ASN 95 HB2 0.06 -0.05 0.07 -0.04 2.88 2.92 2dcuB1 ASN 95 HB3 0.06 0.17 0.17 -0.04 2.79 3.15 2dcuB1 ASN 95 HD21 0.05 -0.01 -0.00 -0.04 7.03 7.03 2dcuB1 ASN 95 HD22 0.05 0.02 0.07 -0.04 7.74 7.84 2dcuB1 LYS 96 H 0.06 0.40 -0.10 -0.55 8.42 8.23 2dcuB1 LYS 96 HA 0.13 0.11 0.58 -0.75 4.32 4.39 2dcuB1 LYS 96 HB2 0.01 0.01 0.10 -0.04 1.87 1.94 2dcuB1 LYS 96 HB3 -0.07 -0.01 -0.01 -0.04 1.79 1.66 2dcuB1 LYS 96 HG2 -0.02 0.24 0.02 -0.04 1.46 1.66 2dcuB1 LYS 96 HG3 -0.13 -0.07 -0.11 -0.04 1.46 1.12 2dcuB1 LYS 96 HD2 -0.14 0.04 -0.06 -0.04 1.69 1.48 2dcuB1 LYS 96 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.58 2dcuB1 LYS 96 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 2dcuB1 LYS 96 HE3 0.02 -0.03 -0.16 -0.04 2.99 2.77 2dcuB1 LEU 97 H 0.12 0.52 -0.06 -0.55 8.37 8.41 2dcuB1 LEU 97 HA 0.23 0.02 0.39 -0.75 4.35 4.23 2dcuB1 LEU 97 HB2 0.11 0.11 0.04 -0.04 1.64 1.86 2dcuB1 LEU 97 HB3 0.12 -0.01 -0.04 -0.04 1.64 1.67 2dcuB1 LEU 97 HG 0.09 0.12 -0.05 -0.04 1.64 1.76 2dcuB1 LEU 97 HD13 0.09 -0.01 -0.10 -0.04 0.93 0.87 2dcuB1 LEU 97 HD23 0.11 -0.01 -0.09 -0.04 0.89 0.85 2dcuB1 LYS 98 H 0.13 0.31 -0.38 -0.55 8.42 7.93 2dcuB1 LYS 98 HA 0.09 -0.05 0.33 -0.75 4.32 3.94 2dcuB1 LYS 98 HB2 0.08 0.06 0.14 -0.04 1.87 2.10 2dcuB1 LYS 98 HB3 0.09 0.22 0.11 -0.04 1.79 2.17 2dcuB1 LYS 98 HG2 0.06 -0.06 -0.42 -0.04 1.46 1.00 2dcuB1 LYS 98 HG3 0.05 0.00 -0.02 -0.04 1.46 1.45 2dcuB1 LYS 98 HD2 0.05 0.02 0.02 -0.04 1.69 1.73 2dcuB1 LYS 98 HD3 0.06 0.04 -0.01 -0.04 1.68 1.73 2dcuB1 LYS 98 HE2 0.03 -0.08 -0.09 -0.04 2.99 2.81 2dcuB1 LYS 98 HE3 0.03 0.17 -0.06 -0.04 2.99 3.09 2dcuB1 LYS 99 H 0.19 0.29 -0.39 -0.55 8.42 7.95 2dcuB1 LYS 99 HA 0.08 0.06 0.44 -0.75 4.32 4.14 2dcuB1 LYS 99 HB2 0.46 0.11 0.12 -0.04 1.87 2.52 2dcuB1 LYS 99 HB3 0.25 -0.04 0.03 -0.04 1.79 1.99 2dcuB1 LYS 99 HG2 0.09 -0.03 0.02 -0.04 1.46 1.50 2dcuB1 LYS 99 HG3 0.13 0.33 0.16 -0.04 1.46 2.05 2dcuB1 LYS 99 HD2 0.12 -0.02 0.02 -0.04 1.69 1.78 2dcuB1 LYS 99 HD3 0.11 -0.03 0.01 -0.04 1.68 1.73 2dcuB1 LYS 99 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 2dcuB1 LYS 99 HE3 0.06 0.04 -0.04 -0.04 2.99 3.01 2dcuB1 TYR 100 H 0.31 0.44 -0.20 -0.55 8.29 8.29 2dcuB1 TYR 100 HA -0.73 0.04 0.32 -0.75 4.56 3.44 2dcuB1 TYR 100 HB2 -0.27 0.03 0.08 -0.04 3.06 2.85 2dcuB1 TYR 100 HB3 -0.04 0.09 0.17 -0.04 2.98 3.16 2dcuB1 TYR 100 HD2 -0.74 0.02 -0.12 -0.04 7.15 6.26 2dcuB1 TYR 100 HE2 -0.45 0.05 -0.15 -0.04 6.85 6.26 2dcuB1 ILE 101 H 0.15 0.59 -0.06 -0.55 8.25 8.38 2dcuB1 ILE 101 HA -0.05 0.01 0.28 -0.75 4.18 3.67 2dcuB1 ILE 101 HB 0.05 0.16 0.08 -0.04 1.89 2.13 2dcuB1 ILE 101 HG12 0.12 -0.00 0.00 -0.04 1.49 1.56 2dcuB1 ILE 101 HG13 0.16 0.18 0.03 -0.04 1.21 1.54 2dcuB1 ILE 101 HG23 0.02 -0.03 -0.07 -0.04 0.93 0.81 2dcuB1 ILE 101 HD13 0.07 -0.03 -0.05 -0.04 0.88 0.83 2dcuB1 LYS 102 H -0.03 0.29 -0.68 -0.55 8.42 7.45 2dcuB1 LYS 102 HA -0.05 -0.01 0.48 -0.75 4.32 3.98 2dcuB1 LYS 102 HB2 -0.01 0.04 0.10 -0.04 1.87 1.95 2dcuB1 LYS 102 HB3 -0.04 0.16 0.18 -0.04 1.79 2.05 2dcuB1 LYS 102 HG2 -0.07 0.01 -0.17 -0.04 1.46 1.19 2dcuB1 LYS 102 HG3 -0.05 -0.06 0.04 -0.04 1.46 1.35 2dcuB1 LYS 102 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.63 2dcuB1 LYS 102 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 2dcuB1 LYS 102 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 2dcuB1 LYS 102 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.87 2dcuB1 GLU 103 H -0.21 0.53 0.07 -0.55 8.60 8.44 2dcuB1 GLU 103 HA -0.25 0.21 1.07 -0.75 4.29 4.57 2dcuB1 GLU 103 HB2 -0.57 0.17 0.21 -0.04 2.09 1.86 2dcuB1 GLU 103 HB3 -0.31 -0.05 0.05 -0.04 1.99 1.63 2dcuB1 GLU 103 HG2 -0.17 0.19 0.08 -0.04 2.34 2.40 2dcuB1 GLU 103 HG3 -0.39 -0.03 -0.04 -0.04 2.34 1.83 2dcuB1 TYR 104 H -0.26 0.13 -0.09 -0.55 8.29 7.52 2dcuB1 TYR 104 HA -0.22 0.12 0.67 -0.75 4.56 4.38 2dcuB1 TYR 104 HB2 -1.36 0.10 -0.10 -0.04 3.06 1.65 2dcuB1 TYR 104 HB3 -0.63 -0.08 0.00 -0.04 2.98 2.23 2dcuB1 TYR 104 HD2 -0.41 -0.03 -0.05 -0.04 7.15 6.62 2dcuB1 TYR 104 HE2 0.03 0.00 -0.11 -0.04 6.85 6.73 2dcuB1 VAL 105 H -0.17 0.12 0.07 -0.55 8.24 7.71 2dcuB1 VAL 105 HA -0.07 0.21 0.80 -0.75 4.13 4.32 2dcuB1 VAL 105 HB -0.08 -0.05 0.11 -0.04 2.12 2.05 2dcuB1 VAL 105 HG13 -0.02 0.01 0.17 -0.04 0.97 1.09 2dcuB1 VAL 105 HG23 -0.10 -0.01 -0.27 -0.04 0.95 0.53 2dcuB1 ILE 106 H -0.09 0.10 0.08 -0.55 8.25 7.80 2dcuB1 ILE 106 HA -0.03 0.24 1.03 -0.75 4.18 4.66 2dcuB1 ILE 106 HB -0.04 0.15 0.09 -0.04 1.89 2.05 2dcuB1 ILE 106 HG12 -0.01 0.00 -0.13 -0.04 1.49 1.31 2dcuB1 ILE 106 HG13 -0.02 0.11 -0.29 -0.04 1.21 0.97 2dcuB1 ILE 106 HG23 0.01 -0.08 -0.23 -0.04 0.93 0.59 2dcuB1 ILE 106 HD13 0.06 -0.03 -0.08 -0.04 0.88 0.78 2dcuB1 CYS 107 H -0.02 -0.08 0.23 -0.55 8.50 8.08 2dcuB1 CYS 107 HA -0.03 0.20 0.68 -0.75 4.58 4.67 2dcuB1 CYS 107 HB2 -0.02 -0.05 0.16 -0.04 2.97 3.02 2dcuB1 CYS 107 HB3 -0.02 0.26 0.23 -0.04 2.97 3.39 2dcuB1 PRO 108 HA -0.03 0.13 0.40 -0.51 4.44 4.44 2dcuB1 PRO 108 HB2 -0.02 0.02 0.02 -0.04 2.28 2.25 2dcuB1 PRO 108 HB3 -0.04 0.12 0.09 -0.04 2.02 2.15 2dcuB1 PRO 108 HG2 -0.02 -0.06 0.03 -0.04 2.03 1.94 2dcuB1 PRO 108 HG3 -0.03 0.08 0.07 -0.04 2.03 2.12 2dcuB1 PRO 108 HD2 -0.03 -0.02 0.27 -0.04 3.68 3.86 2dcuB1 PRO 108 HD3 -0.04 0.43 0.25 -0.04 3.65 4.25 2dcuB1 VAL 109 H -0.02 -0.03 -0.31 -0.55 8.24 7.33 2dcuB1 VAL 109 HA -0.02 0.20 0.74 -0.75 4.13 4.31 2dcuB1 VAL 109 HB -0.02 0.04 -0.07 -0.04 2.12 2.03 2dcuB1 VAL 109 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.89 2dcuB1 VAL 109 HG23 -0.02 -0.05 0.02 -0.04 0.95 0.86 2dcuB1 CYS 110 H -0.02 -0.00 -0.16 -0.55 8.50 7.77 2dcuB1 CYS 110 HA -0.02 0.21 0.78 -0.75 4.58 4.79 2dcuB1 CYS 110 HB2 -0.02 0.09 0.03 -0.04 2.97 3.02 2dcuB1 CYS 110 HB3 -0.02 0.02 -0.09 -0.04 2.97 2.84 2dcuB1 GLY 111 H 0.01 0.15 -0.06 -0.55 8.43 7.98 2dcuB1 GLY 111 HA2 0.02 0.16 0.47 -0.51 4.01 4.15 2dcuB1 GLY 111 HA3 0.07 0.02 0.33 -0.51 4.01 3.91 2dcuB1 SER 112 H -0.02 -0.13 0.34 -0.55 8.46 8.11 2dcuB1 SER 112 HA -0.05 0.22 0.70 -0.75 4.49 4.61 2dcuB1 SER 112 HB2 -0.03 -0.12 0.15 -0.04 3.95 3.91 2dcuB1 SER 112 HB3 -0.04 -0.09 0.09 -0.04 3.93 3.86 2dcuB1 PRO 113 HA -0.05 0.33 0.60 -0.51 4.44 4.82 2dcuB1 PRO 113 HB2 -0.09 0.04 0.04 -0.04 2.28 2.23 2dcuB1 PRO 113 HB3 -0.08 0.06 0.19 -0.04 2.02 2.16 2dcuB1 PRO 113 HG2 -0.19 0.04 -0.01 -0.04 2.03 1.82 2dcuB1 PRO 113 HG3 -0.11 0.03 0.05 -0.04 2.03 1.96 2dcuB1 PRO 113 HD2 -0.09 0.11 0.16 -0.04 3.68 3.81 2dcuB1 PRO 113 HD3 -0.09 0.16 0.07 -0.04 3.65 3.75 2dcuB1 ASP 114 H -0.04 -0.11 -0.67 -0.55 8.40 7.03 2dcuB1 ASP 114 HA -0.03 0.23 0.44 -0.75 4.63 4.51 2dcuB1 ASP 114 HB2 -0.03 -0.12 0.01 -0.04 2.71 2.53 2dcuB1 ASP 114 HB3 -0.02 -0.03 0.11 -0.04 2.70 2.71 2dcuB1 THR 115 H -0.03 0.37 -0.50 -0.55 8.28 7.56 2dcuB1 THR 115 HA -0.02 -0.22 0.39 -0.75 4.39 3.78 2dcuB1 THR 115 HB -0.03 -0.24 -0.05 -0.04 4.32 3.97 2dcuB1 THR 115 HG23 -0.04 0.10 -0.32 -0.04 1.22 0.92 2dcuB1 LYS 116 H -0.02 0.05 -0.00 -0.55 8.42 7.89 2dcuB1 LYS 116 HA -0.03 0.26 0.73 -0.75 4.32 4.52 2dcuB1 LYS 116 HB2 -0.02 0.12 -0.25 -0.04 1.87 1.67 2dcuB1 LYS 116 HB3 -0.02 -0.03 -0.10 -0.04 1.79 1.59 2dcuB1 LYS 116 HG2 -0.04 0.05 -0.05 -0.04 1.46 1.38 2dcuB1 LYS 116 HG3 -0.03 0.08 0.08 -0.04 1.46 1.55 2dcuB1 LYS 116 HD2 -0.02 -0.02 -0.08 -0.04 1.69 1.52 2dcuB1 LYS 116 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.57 2dcuB1 LYS 116 HE2 -0.02 0.06 -0.04 -0.04 2.99 2.94 2dcuB1 LYS 116 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.84 2dcuB1 ILE 117 H -0.07 0.19 0.14 -0.55 8.25 7.97 2dcuB1 ILE 117 HA -0.06 0.03 0.65 -0.75 4.18 4.04 2dcuB1 ILE 117 HB -0.18 0.05 0.11 -0.04 1.89 1.82 2dcuB1 ILE 117 HG12 -0.18 -0.05 -0.30 -0.04 1.49 0.92 2dcuB1 ILE 117 HG13 -0.24 0.16 -0.15 -0.04 1.21 0.94 2dcuB1 ILE 117 HG23 -0.14 -0.01 0.16 -0.04 0.93 0.91 2dcuB1 ILE 117 HD13 -0.29 -0.02 -0.03 -0.04 0.88 0.50 2dcuB1 ILE 118 H -0.03 0.11 0.45 -0.55 8.25 8.24 2dcuB1 ILE 118 HA -0.05 0.19 1.01 -0.75 4.18 4.58 2dcuB1 ILE 118 HB -0.01 0.01 -0.02 -0.04 1.89 1.83 2dcuB1 ILE 118 HG12 0.02 -0.49 0.14 -0.04 1.49 1.11 2dcuB1 ILE 118 HG13 -0.00 0.02 0.05 -0.04 1.21 1.24 2dcuB1 ILE 118 HG23 0.06 0.01 0.05 -0.04 0.93 1.01 2dcuB1 ILE 118 HD13 0.03 0.01 -0.08 -0.04 0.88 0.79 2dcuB1 LYS 119 H -0.00 0.19 0.11 -0.55 8.42 8.17 2dcuB1 LYS 119 HA 0.05 0.18 0.86 -0.75 4.32 4.66 2dcuB1 LYS 119 HB2 -0.05 -0.05 0.02 -0.04 1.87 1.75 2dcuB1 LYS 119 HB3 0.02 -0.01 0.05 -0.04 1.79 1.81 2dcuB1 LYS 119 HG2 -0.29 0.12 0.03 -0.04 1.46 1.28 2dcuB1 LYS 119 HG3 -0.23 -0.06 -0.12 -0.04 1.46 1.01 2dcuB1 LYS 119 HD2 0.13 0.19 -0.06 -0.04 1.69 1.91 2dcuB1 LYS 119 HD3 0.44 -0.00 -0.12 -0.04 1.68 1.95 2dcuB1 LYS 119 HE2 0.05 -0.03 -0.05 -0.04 2.99 2.92 2dcuB1 LYS 119 HE3 0.09 -0.03 -0.06 -0.04 2.99 2.94 2dcuB1 ARG 120 H 0.28 0.23 0.20 -0.55 8.46 8.61 2dcuB1 ARG 120 HA 0.08 0.23 1.04 -0.75 4.34 4.94 2dcuB1 ARG 120 HB2 0.07 -0.01 0.19 -0.04 1.90 2.11 2dcuB1 ARG 120 HB3 0.08 0.01 -0.00 -0.04 1.80 1.85 2dcuB1 ARG 120 HG2 0.18 0.04 0.01 -0.04 1.67 1.86 2dcuB1 ARG 120 HG3 0.51 0.01 -0.10 -0.04 1.67 2.06 2dcuB1 ARG 120 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.20 2dcuB1 ARG 120 HD3 -0.28 0.02 -0.01 -0.04 3.22 2.91 2dcuB1 ASP 121 H 0.14 0.50 0.15 -0.55 8.40 8.65 2dcuB1 ASP 121 HA 0.02 0.12 0.42 -0.75 4.63 4.43 2dcuB1 ASP 121 HB2 0.32 0.11 -0.29 -0.04 2.71 2.82 2dcuB1 ASP 121 HB3 0.07 -0.21 0.04 -0.04 2.70 2.56 2dcuB1 ARG 122 H -0.29 0.18 0.13 -0.55 8.46 7.93 2dcuB1 ARG 122 HA -0.06 0.11 0.41 -0.75 4.34 4.04 2dcuB1 ARG 122 HB2 -0.44 -0.01 0.07 -0.04 1.90 1.48 2dcuB1 ARG 122 HB3 -0.16 0.03 0.13 -0.04 1.80 1.76 2dcuB1 ARG 122 HG2 -0.09 0.02 0.02 -0.04 1.67 1.58 2dcuB1 ARG 122 HG3 -0.17 -0.02 0.08 -0.04 1.67 1.52 2dcuB1 ARG 122 HD2 -0.11 -0.00 0.02 -0.04 3.22 3.10 2dcuB1 ARG 122 HD3 -0.08 0.02 0.03 -0.04 3.22 3.15 2dcuB1 PHE 123 H -0.19 -0.15 -0.81 -0.55 8.34 6.64 2dcuB1 PHE 123 HA -0.14 0.12 0.57 -0.75 4.62 4.42 2dcuB1 PHE 123 HB2 -0.48 -0.04 -0.04 -0.04 3.15 2.54 2dcuB1 PHE 123 HB3 -0.71 0.06 -0.13 -0.04 3.06 2.23 2dcuB1 PHE 123 HD2 0.01 0.05 -0.07 -0.04 7.28 7.22 2dcuB1 PHE 123 HE2 0.02 0.02 -0.04 -0.04 7.38 7.34 2dcuB1 PHE 123 HZ 0.01 0.01 -0.03 -0.04 7.32 7.28 2dcuB1 HIS 124 H 0.09 0.15 0.06 -0.55 8.41 8.17 2dcuB1 HIS 124 HA 0.02 0.21 0.76 -0.75 4.63 4.86 2dcuB1 HIS 124 HB2 0.04 -0.06 0.20 -0.04 3.26 3.39 2dcuB1 HIS 124 HB3 0.06 0.13 0.18 -0.04 3.20 3.53 2dcuB1 HIS 124 HD2 0.14 0.03 0.06 -0.04 6.97 7.15 2dcuB1 HIS 124 HE1 0.03 -0.04 -0.04 -0.04 7.75 7.65 2dcuB1 PHE 125 H 0.15 0.23 0.09 -0.55 8.34 8.25 2dcuB1 PHE 125 HA 0.05 -0.01 0.84 -0.75 4.62 4.75 2dcuB1 PHE 125 HB2 0.03 -0.08 0.02 -0.04 3.15 3.08 2dcuB1 PHE 125 HB3 0.02 0.20 -0.15 -0.04 3.06 3.10 2dcuB1 PHE 125 HD2 0.05 -0.02 -0.03 -0.04 7.28 7.24 2dcuB1 PHE 125 HE2 0.08 -0.02 -0.08 -0.04 7.38 7.32 2dcuB1 PHE 125 HZ 0.11 -0.02 -0.06 -0.04 7.32 7.31 2dcuB1 LEU 126 H 0.11 0.33 0.31 -0.55 8.37 8.57 2dcuB1 LEU 126 HA 0.03 -0.09 1.08 -0.75 4.35 4.62 2dcuB1 LEU 126 HB2 0.04 0.03 0.09 -0.04 1.64 1.75 2dcuB1 LEU 126 HB3 -0.01 0.11 0.12 -0.04 1.64 1.82 2dcuB1 LEU 126 HG -0.10 -0.11 0.16 -0.04 1.64 1.55 2dcuB1 LEU 126 HD13 0.01 0.06 -0.43 -0.04 0.93 0.54 2dcuB1 LEU 126 HD23 0.03 0.01 0.03 -0.04 0.89 0.91 2dcuB1 LYS 127 H 0.00 0.41 0.31 -0.55 8.42 8.58 2dcuB1 LYS 127 HA -0.01 -0.13 0.33 -0.75 4.32 3.76 2dcuB1 LYS 127 HB2 0.02 0.05 0.28 -0.04 1.87 2.17 2dcuB1 LYS 127 HB3 -0.01 0.26 0.27 -0.04 1.79 2.28 2dcuB1 LYS 127 HG2 0.00 0.06 0.20 -0.04 1.46 1.69 2dcuB1 LYS 127 HG3 -0.02 -0.16 0.09 -0.04 1.46 1.34 2dcuB1 LYS 127 HD2 -0.02 -0.15 -0.16 -0.04 1.69 1.32 2dcuB1 LYS 127 HD3 -0.01 -0.17 -0.94 -0.04 1.68 0.53 2dcuB1 LYS 127 HE2 -0.03 0.05 -0.17 -0.04 2.99 2.80 2dcuB1 LYS 127 HE3 -0.05 0.05 -0.23 -0.04 2.99 2.72 2dcuB1 CYS 128 H -0.02 0.08 0.17 -0.55 8.50 8.18 2dcuB1 CYS 128 HA -0.02 0.00 0.36 -0.75 4.58 4.17 2dcuB1 CYS 128 HB2 -0.02 0.15 0.19 -0.04 2.97 3.25 2dcuB1 CYS 128 HB3 -0.02 -0.26 0.11 -0.04 2.97 2.76 2dcuB1 GLU 129 H -0.02 0.26 0.06 -0.55 8.60 8.36 2dcuB1 GLU 129 HA -0.02 0.22 0.68 -0.75 4.29 4.42 2dcuB1 GLU 129 HB2 -0.02 0.21 0.12 -0.04 2.09 2.35 2dcuB1 GLU 129 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 2dcuB1 GLU 129 HG2 -0.02 0.04 -0.04 -0.04 2.34 2.28 2dcuB1 GLU 129 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.30 2dcuB1 ALA 130 H -0.02 -0.15 -0.09 -0.55 8.40 7.60 2dcuB1 ALA 130 HA -0.01 0.27 0.83 -0.75 4.34 4.67 2dcuB1 ALA 130 HB3 -0.02 -0.00 0.03 -0.04 1.41 1.38 2dcuB1 CYS 131 H -0.02 -0.09 0.04 -0.55 8.50 7.88 2dcuB1 CYS 131 HA -0.02 0.26 0.76 -0.75 4.58 4.84 2dcuB1 CYS 131 HB2 -0.02 0.06 0.03 -0.04 2.97 3.00 2dcuB1 CYS 131 HB3 -0.02 0.05 0.04 -0.04 2.97 3.00 2dcuB1 GLY 132 H -0.02 -0.04 -0.11 -0.55 8.43 7.72 2dcuB1 GLY 132 HA2 -0.02 0.24 0.21 -0.51 4.01 3.93 2dcuB1 GLY 132 HA3 -0.02 0.19 0.69 -0.51 4.01 4.36 2dcuB1 ALA 133 H -0.02 -0.10 -0.16 -0.55 8.40 7.58 2dcuB1 ALA 133 HA -0.02 0.09 0.37 -0.75 4.34 4.02 2dcuB1 ALA 133 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.37 2dcuB1 GLU 134 H -0.03 0.14 0.03 -0.55 8.60 8.20 2dcuB1 GLU 134 HA 0.01 0.21 0.78 -0.75 4.29 4.53 2dcuB1 GLU 134 HB2 -0.09 -0.06 0.14 -0.04 2.09 2.03 2dcuB1 GLU 134 HB3 -0.02 0.02 -0.09 -0.04 1.99 1.86 2dcuB1 GLU 134 HG2 -0.03 0.12 -0.34 -0.04 2.34 2.05 2dcuB1 GLU 134 HG3 -0.05 0.06 -0.04 -0.04 2.34 2.27 2dcuB1 THR 135 H 0.02 0.10 -0.10 -0.55 8.28 7.75 2dcuB1 THR 135 HA 0.04 0.04 0.39 -0.75 4.39 4.11 2dcuB1 THR 135 HB 0.01 0.05 -0.12 -0.04 4.32 4.22 2dcuB1 THR 135 HG23 0.00 -0.00 0.03 -0.04 1.22 1.21 2dcuB1 PRO 136 HA 0.15 0.08 0.69 -0.51 4.44 4.85 2dcuB1 PRO 136 HB2 -0.03 -0.01 0.08 -0.04 2.28 2.28 2dcuB1 PRO 136 HB3 0.22 0.03 0.09 -0.04 2.02 2.32 2dcuB1 PRO 136 HG2 0.02 -0.01 0.24 -0.04 2.03 2.24 2dcuB1 PRO 136 HG3 0.04 0.02 0.12 -0.04 2.03 2.17 2dcuB1 PRO 136 HD2 0.04 0.06 0.20 -0.04 3.68 3.93 2dcuB1 PRO 136 HD3 0.09 0.15 0.21 -0.04 3.65 4.06 2dcuB1 ILE 137 H 0.07 0.21 0.32 -0.55 8.25 8.30 2dcuB1 ILE 137 HA -0.02 0.05 1.47 -0.75 4.18 4.93 2dcuB1 ILE 137 HB -0.22 0.19 0.11 -0.04 1.89 1.93 2dcuB1 ILE 137 HG12 0.06 -0.08 0.16 -0.04 1.49 1.59 2dcuB1 ILE 137 HG13 0.17 -0.01 0.15 -0.04 1.21 1.47 2dcuB1 ILE 137 HG23 -0.04 0.04 -0.19 -0.04 0.93 0.70 2dcuB1 ILE 137 HD13 0.07 0.02 0.00 -0.04 0.88 0.92 2dcuB1 GLN 138 H 0.02 -0.08 0.34 -0.55 8.47 8.20 2dcuB1 GLN 138 HA 0.22 0.11 0.52 -0.75 4.36 4.46 2dcuB1 GLN 138 HB2 0.04 -0.02 -0.10 -0.04 2.15 2.02 2dcuB1 GLN 138 HB3 0.07 -0.01 0.11 -0.04 2.02 2.15 2dcuB1 GLN 138 HG2 0.08 0.07 0.06 -0.04 2.40 2.57 2dcuB1 GLN 138 HG3 0.01 -0.05 0.06 -0.04 2.39 2.36 2dcuB1 GLN 138 HE21 0.24 -0.06 0.08 -0.04 6.97 7.19 2dcuB1 GLN 138 HE22 0.25 0.11 0.18 -0.04 7.69 8.18 2dcuB1 HIS 139 H -0.06 -0.13 0.26 -0.55 8.41 7.94 2dcuB1 HIS 139 HA -0.14 0.13 0.20 -0.75 4.63 4.06 2dcuB1 HIS 139 HB2 -0.00 0.20 0.26 -0.04 3.26 3.68 2dcuB1 HIS 139 HB3 -0.04 -0.03 -0.07 -0.04 3.20 3.01 2dcuB1 HIS 139 HD2 0.02 0.01 0.05 -0.04 6.97 7.01 2dcuB1 HIS 139 HE1 -0.03 -0.00 0.03 -0.04 7.75 7.70