============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 7 0.900 8.472 14.033 6.560 -99.200 -91.000 PHE 12 1.000 9.174 0.228 5.198 -99.200 -91.000 PHE 23 1.000 -2.836 -0.999 -6.675 -99.200 -91.000 TYR 35 0.840 -15.380 -1.016 4.878 -99.200 -91.000 TYR 38 0.840 -8.815 0.306 -6.126 -99.200 -91.000 TYR 46 0.840 9.873 -4.341 -0.124 -99.200 -91.000 PHE 49 1.000 7.522 -11.040 6.273 -99.200 -91.000 PHE 60 1.000 -7.749 -10.010 -2.930 -99.200 -91.000 TYR 62 0.840 -10.309 -5.523 2.186 -99.200 -91.000 TYR 72 0.840 -3.858 3.825 -3.050 -99.200 -91.000 PHE 73 1.000 -11.390 9.060 -5.429 -99.200 -91.000 HIS 74 0.900 -4.030 2.459 -8.773 -99.200 -91.000 HIS 77 0.900 -6.702 -0.977 -13.655 -99.200 -91.000 PHE 83 1.000 1.439 2.033 -8.240 -99.200 -91.000 HIS 95 0.900 -9.100 -1.074 6.054 -99.200 -91.000 PHE 101 1.000 6.437 6.826 0.494 -99.200 -91.000 TRP 105 1.040 10.466 -1.028 -5.660 -99.200 -91.000 TRP6 105 1.020 10.836 -0.553 -3.386 -99.200 -91.000 PHE 116 1.000 10.466 2.977 1.459 -99.200 -91.000 TYR 120 0.840 14.339 3.869 3.717 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d2bA9 CYS 1 HA 0.02 -0.03 0.13 -0.75 4.58 3.95 1d2bA9 CYS 1 HB2 0.03 -0.03 -0.00 -0.04 2.97 2.93 1d2bA9 CYS 1 HB3 0.03 0.14 0.03 -0.04 2.97 3.12 1d2bA9 THR 2 H 0.01 0.19 -0.05 -0.55 8.28 7.88 1d2bA9 THR 2 HA 0.02 -0.10 0.30 -0.75 4.39 3.86 1d2bA9 THR 2 HB 0.01 -0.04 0.06 -0.04 4.32 4.31 1d2bA9 THR 2 HG23 -0.02 -0.01 0.08 -0.04 1.22 1.23 1d2bA9 CYS 3 H 0.01 0.08 0.12 -0.55 8.50 8.17 1d2bA9 CYS 3 HA -0.00 0.10 0.64 -0.75 4.58 4.57 1d2bA9 CYS 3 HB2 0.02 -0.09 0.11 -0.04 2.97 2.97 1d2bA9 CYS 3 HB3 0.02 0.11 0.09 -0.04 2.97 3.16 1d2bA9 VAL 4 H -0.00 0.04 0.11 -0.55 8.24 7.84 1d2bA9 VAL 4 HA -0.04 0.24 0.84 -0.75 4.13 4.42 1d2bA9 VAL 4 HB -0.04 0.02 0.10 -0.04 2.12 2.16 1d2bA9 VAL 4 HG13 -0.02 -0.03 -0.07 -0.04 0.97 0.81 1d2bA9 VAL 4 HG23 -0.03 0.01 -0.11 -0.04 0.95 0.78 1d2bA9 PRO 5 HA -0.15 0.10 0.24 -0.51 4.44 4.12 1d2bA9 PRO 5 HB2 -0.12 -0.05 0.09 -0.04 2.28 2.15 1d2bA9 PRO 5 HB3 -0.32 0.00 0.01 -0.04 2.02 1.67 1d2bA9 PRO 5 HG2 -0.11 -0.01 0.07 -0.04 2.03 1.94 1d2bA9 PRO 5 HG3 -0.17 0.07 0.08 -0.04 2.03 1.97 1d2bA9 PRO 5 HD2 -0.07 0.03 0.18 -0.04 3.68 3.79 1d2bA9 PRO 5 HD3 -0.08 0.21 0.20 -0.04 3.65 3.94 1d2bA9 PRO 6 HA 0.02 0.05 0.63 -0.51 4.44 4.64 1d2bA9 PRO 6 HB2 0.16 -0.04 -0.04 -0.04 2.28 2.31 1d2bA9 PRO 6 HB3 0.09 0.10 0.04 -0.04 2.02 2.20 1d2bA9 PRO 6 HG2 0.19 -0.15 -0.11 -0.04 2.03 1.93 1d2bA9 PRO 6 HG3 0.10 0.37 -0.38 -0.04 2.03 2.07 1d2bA9 PRO 6 HD2 0.04 -0.06 -0.17 -0.04 3.68 3.45 1d2bA9 PRO 6 HD3 0.00 0.26 -0.26 -0.04 3.65 3.61 1d2bA9 HIS 7 H -0.06 0.15 0.14 -0.55 8.41 8.09 1d2bA9 HIS 7 HA 0.12 0.09 0.36 -0.75 4.63 4.45 1d2bA9 HIS 7 HB2 0.06 -0.02 0.15 -0.04 3.26 3.41 1d2bA9 HIS 7 HB3 0.03 -0.11 0.11 -0.04 3.20 3.19 1d2bA9 HIS 7 HD2 0.05 0.02 0.11 -0.04 6.97 7.11 1d2bA9 HIS 7 HE1 0.02 0.02 0.04 -0.04 7.75 7.78 1d2bA9 PRO 8 HA -0.01 0.13 0.43 -0.51 4.44 4.48 1d2bA9 PRO 8 HB2 -0.47 0.04 -0.02 -0.04 2.28 1.79 1d2bA9 PRO 8 HB3 -0.79 0.10 0.07 -0.04 2.02 1.37 1d2bA9 PRO 8 HG2 -0.26 -0.10 0.04 -0.04 2.03 1.67 1d2bA9 PRO 8 HG3 -0.05 0.11 0.04 -0.04 2.03 2.09 1d2bA9 PRO 8 HD2 0.10 0.01 0.22 -0.04 3.68 3.96 1d2bA9 PRO 8 HD3 0.34 0.26 0.06 -0.04 3.65 4.27 1d2bA9 GLN 9 H -0.00 0.03 -0.34 -0.55 8.47 7.62 1d2bA9 GLN 9 HA -0.09 0.05 0.31 -0.75 4.36 3.87 1d2bA9 GLN 9 HB2 -0.05 -0.01 0.02 -0.04 2.15 2.08 1d2bA9 GLN 9 HB3 0.02 -0.16 0.11 -0.04 2.02 1.95 1d2bA9 GLN 9 HG2 0.01 -0.00 -0.16 -0.04 2.40 2.21 1d2bA9 GLN 9 HG3 -0.00 0.13 0.08 -0.04 2.39 2.56 1d2bA9 GLN 9 HE21 -0.10 0.03 0.02 -0.04 6.97 6.88 1d2bA9 GLN 9 HE22 -0.04 -0.05 0.04 -0.04 7.69 7.60 1d2bA9 THR 10 H 0.08 -0.01 -0.15 -0.55 8.28 7.65 1d2bA9 THR 10 HA 0.05 0.08 0.35 -0.75 4.39 4.12 1d2bA9 THR 10 HB 0.12 -0.04 0.11 -0.04 4.32 4.47 1d2bA9 THR 10 HG23 0.10 0.01 -0.20 -0.04 1.22 1.08 1d2bA9 ALA 11 H 0.16 0.81 -0.00 -0.55 8.40 8.82 1d2bA9 ALA 11 HA 0.15 0.02 0.37 -0.75 4.34 4.13 1d2bA9 ALA 11 HB3 0.29 -0.00 0.06 -0.04 1.41 1.71 1d2bA9 PHE 12 H 0.19 0.76 -0.11 -0.55 8.34 8.62 1d2bA9 PHE 12 HA 0.09 -0.02 0.52 -0.75 4.62 4.46 1d2bA9 PHE 12 HB2 -0.13 -0.01 0.19 -0.04 3.15 3.16 1d2bA9 PHE 12 HB3 -0.05 0.12 0.18 -0.04 3.06 3.27 1d2bA9 PHE 12 HD2 0.20 0.17 -0.30 -0.04 7.28 7.32 1d2bA9 PHE 12 HE2 0.29 -0.10 -0.14 -0.04 7.38 7.39 1d2bA9 PHE 12 HZ 0.37 0.27 0.13 -0.04 7.32 8.05 1d2bA9 CYS 13 H 0.17 0.52 0.15 -0.55 8.50 8.78 1d2bA9 CYS 13 HA 0.03 0.07 0.51 -0.75 4.58 4.44 1d2bA9 CYS 13 HB2 0.07 0.12 0.12 -0.04 2.97 3.24 1d2bA9 CYS 13 HB3 0.04 -0.05 0.01 -0.04 2.97 2.93 1d2bA9 ASN 14 H 0.05 0.59 -0.14 -0.55 8.53 8.49 1d2bA9 ASN 14 HA 0.01 0.05 0.58 -0.75 4.76 4.65 1d2bA9 ASN 14 HB2 0.05 0.53 0.18 -0.04 2.88 3.61 1d2bA9 ASN 14 HB3 0.03 -0.10 -0.07 -0.04 2.79 2.62 1d2bA9 ASN 14 HD21 0.04 0.05 0.03 -0.04 7.03 7.10 1d2bA9 ASN 14 HD22 0.02 -0.08 -0.03 -0.04 7.74 7.62 1d2bA9 SER 15 H 0.01 0.20 -0.34 -0.55 8.46 7.79 1d2bA9 SER 15 HA 0.00 -0.13 0.37 -0.75 4.49 3.98 1d2bA9 SER 15 HB2 0.01 0.65 0.34 -0.04 3.95 4.91 1d2bA9 SER 15 HB3 -0.06 -0.12 0.09 -0.04 3.93 3.80 1d2bA9 ASP 16 H -0.03 0.08 0.32 -0.55 8.40 8.23 1d2bA9 ASP 16 HA -0.06 0.19 0.72 -0.75 4.63 4.71 1d2bA9 ASP 16 HB2 -0.04 -0.09 0.38 -0.04 2.71 2.93 1d2bA9 ASP 16 HB3 -0.05 -0.14 0.26 -0.04 2.70 2.73 1d2bA9 LEU 17 H -0.07 0.70 0.02 -0.55 8.37 8.47 1d2bA9 LEU 17 HA -0.13 0.10 0.31 -0.75 4.35 3.88 1d2bA9 LEU 17 HB2 -0.05 -0.16 -0.54 -0.04 1.64 0.85 1d2bA9 LEU 17 HB3 -0.06 -0.04 -0.16 -0.04 1.64 1.35 1d2bA9 LEU 17 HG -0.11 0.03 0.28 -0.04 1.64 1.81 1d2bA9 LEU 17 HD13 -0.05 -0.00 -0.06 -0.04 0.93 0.77 1d2bA9 LEU 17 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.74 1d2bA9 VAL 18 H -0.15 0.38 0.17 -0.55 8.24 8.09 1d2bA9 VAL 18 HA -0.02 0.57 1.23 -0.75 4.13 5.15 1d2bA9 VAL 18 HB -0.27 -0.02 -0.04 -0.04 2.12 1.76 1d2bA9 VAL 18 HG13 0.32 -0.01 -0.25 -0.04 0.97 1.00 1d2bA9 VAL 18 HG23 -0.31 -0.01 -0.18 -0.04 0.95 0.41 1d2bA9 ILE 19 H -0.04 0.61 0.37 -0.55 8.25 8.64 1d2bA9 ILE 19 HA -0.13 -0.02 0.95 -0.75 4.18 4.23 1d2bA9 ILE 19 HB -0.09 0.14 -0.05 -0.04 1.89 1.85 1d2bA9 ILE 19 HG12 -0.08 0.02 -0.22 -0.04 1.49 1.17 1d2bA9 ILE 19 HG13 -0.09 -0.04 -0.03 -0.04 1.21 1.00 1d2bA9 ILE 19 HG23 -0.07 0.03 -0.11 -0.04 0.93 0.74 1d2bA9 ILE 19 HD13 -0.12 0.02 -0.28 -0.04 0.88 0.45 1d2bA9 ARG 20 H -0.42 0.69 0.41 -0.55 8.46 8.60 1d2bA9 ARG 20 HA -0.26 0.21 1.07 -0.75 4.34 4.60 1d2bA9 ARG 20 HB2 -0.62 0.04 0.20 -0.04 1.90 1.48 1d2bA9 ARG 20 HB3 -1.29 -0.03 0.17 -0.04 1.80 0.61 1d2bA9 ARG 20 HG2 -0.64 0.10 0.17 -0.04 1.67 1.26 1d2bA9 ARG 20 HG3 -0.27 -0.34 0.34 -0.04 1.67 1.37 1d2bA9 ARG 20 HD2 -1.16 0.02 0.01 -0.04 3.22 2.05 1d2bA9 ARG 20 HD3 -0.13 0.03 -0.00 -0.04 3.22 3.07 1d2bA9 ALA 21 H -0.03 0.40 0.20 -0.55 8.40 8.42 1d2bA9 ALA 21 HA -0.07 0.09 0.72 -0.75 4.34 4.32 1d2bA9 ALA 21 HB3 -0.16 0.01 -0.20 -0.04 1.41 1.01 1d2bA9 LYS 22 H -0.05 0.72 0.18 -0.55 8.42 8.71 1d2bA9 LYS 22 HA 0.30 0.31 0.89 -0.75 4.32 5.06 1d2bA9 LYS 22 HB2 0.02 0.11 0.14 -0.04 1.87 2.10 1d2bA9 LYS 22 HB3 0.07 0.07 -0.07 -0.04 1.79 1.83 1d2bA9 LYS 22 HG2 0.17 0.48 -0.64 -0.04 1.46 1.43 1d2bA9 LYS 22 HG3 0.07 -0.13 -0.19 -0.04 1.46 1.17 1d2bA9 LYS 22 HD2 0.06 0.19 0.07 -0.04 1.69 1.97 1d2bA9 LYS 22 HD3 0.08 -0.30 -0.16 -0.04 1.68 1.26 1d2bA9 LYS 22 HE2 0.04 -0.10 -0.10 -0.04 2.99 2.79 1d2bA9 LYS 22 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 1d2bA9 PHE 23 H 0.41 0.34 0.19 -0.55 8.34 8.73 1d2bA9 PHE 23 HA -0.01 0.03 1.04 -0.75 4.62 4.92 1d2bA9 PHE 23 HB2 0.18 0.07 0.20 -0.04 3.15 3.56 1d2bA9 PHE 23 HB3 0.08 0.04 0.04 -0.04 3.06 3.19 1d2bA9 PHE 23 HD2 -0.12 0.02 -0.13 -0.04 7.28 7.00 1d2bA9 PHE 23 HE2 -0.30 -0.00 -0.20 -0.04 7.38 6.84 1d2bA9 PHE 23 HZ -0.56 0.02 -0.21 -0.04 7.32 6.53 1d2bA9 VAL 24 H -0.02 0.24 0.24 -0.55 8.24 8.15 1d2bA9 VAL 24 HA -0.03 0.16 0.74 -0.75 4.13 4.24 1d2bA9 VAL 24 HB -0.01 -0.01 0.08 -0.04 2.12 2.14 1d2bA9 VAL 24 HG13 -0.00 0.01 -0.45 -0.04 0.97 0.48 1d2bA9 VAL 24 HG23 -0.05 -0.02 -0.41 -0.04 0.95 0.43 1d2bA9 GLY 25 H 0.13 0.26 0.07 -0.55 8.43 8.34 1d2bA9 GLY 25 HA2 0.08 0.07 0.51 -0.51 4.01 4.16 1d2bA9 GLY 25 HA3 0.11 -0.03 0.42 -0.51 4.01 4.00 1d2bA9 THR 26 H 0.09 0.12 0.17 -0.55 8.28 8.10 1d2bA9 THR 26 HA 0.03 0.20 0.81 -0.75 4.39 4.68 1d2bA9 THR 26 HB 0.06 -0.02 0.03 -0.04 4.32 4.35 1d2bA9 THR 26 HG23 0.04 -0.01 -0.04 -0.04 1.22 1.17 1d2bA9 PRO 27 HA 0.39 0.17 0.52 -0.51 4.44 5.02 1d2bA9 PRO 27 HB2 0.12 0.02 -0.01 -0.04 2.28 2.37 1d2bA9 PRO 27 HB3 0.75 0.03 0.08 -0.04 2.02 2.84 1d2bA9 PRO 27 HG2 0.03 0.01 0.17 -0.04 2.03 2.20 1d2bA9 PRO 27 HG3 0.03 0.05 0.11 -0.04 2.03 2.18 1d2bA9 PRO 27 HD2 -0.02 0.06 0.23 -0.04 3.68 3.91 1d2bA9 PRO 27 HD3 -0.12 0.16 0.22 -0.04 3.65 3.87 1d2bA9 GLU 28 H 0.03 0.63 0.42 -0.55 8.60 9.14 1d2bA9 GLU 28 HA -0.02 0.09 0.67 -0.75 4.29 4.28 1d2bA9 GLU 28 HB2 -0.07 0.12 0.25 -0.04 2.09 2.34 1d2bA9 GLU 28 HB3 -0.08 -0.05 0.06 -0.04 1.99 1.88 1d2bA9 GLU 28 HG2 -0.04 -0.01 0.02 -0.04 2.34 2.27 1d2bA9 GLU 28 HG3 -0.03 0.03 -0.02 -0.04 2.34 2.28 1d2bA9 VAL 29 H -0.03 0.21 0.15 -0.55 8.24 8.02 1d2bA9 VAL 29 HA -0.08 0.21 1.03 -0.75 4.13 4.54 1d2bA9 VAL 29 HB -0.03 -0.03 0.18 -0.04 2.12 2.19 1d2bA9 VAL 29 HG13 -0.05 0.04 -0.10 -0.04 0.97 0.81 1d2bA9 VAL 29 HG23 -0.03 -0.01 -0.24 -0.04 0.95 0.63 1d2bA9 ASN 30 H -0.10 0.26 0.09 -0.55 8.53 8.23 1d2bA9 ASN 30 HA -0.06 0.14 0.59 -0.75 4.76 4.68 1d2bA9 ASN 30 HB2 -0.11 0.11 0.06 -0.04 2.88 2.90 1d2bA9 ASN 30 HB3 -0.14 -0.12 -0.11 -0.04 2.79 2.37 1d2bA9 ASN 30 HD21 -0.04 0.04 -0.01 -0.04 7.03 6.98 1d2bA9 ASN 30 HD22 -0.05 0.03 -0.03 -0.04 7.74 7.65 1d2bA9 GLN 31 H -0.05 0.16 0.17 -0.55 8.47 8.20 1d2bA9 GLN 31 HA -0.04 0.20 0.61 -0.75 4.36 4.37 1d2bA9 GLN 31 HB2 -0.03 -0.00 0.01 -0.04 2.15 2.08 1d2bA9 GLN 31 HB3 -0.03 0.03 0.12 -0.04 2.02 2.10 1d2bA9 GLN 31 HG2 -0.03 -0.03 0.08 -0.04 2.40 2.38 1d2bA9 GLN 31 HG3 -0.02 0.01 0.04 -0.04 2.39 2.38 1d2bA9 GLN 31 HE21 -0.03 0.03 -0.31 -0.04 6.97 6.62 1d2bA9 GLN 31 HE22 -0.02 0.00 -0.04 -0.04 7.69 7.59 1d2bA9 THR 32 H -0.08 -0.01 -0.29 -0.55 8.28 7.35 1d2bA9 THR 32 HA -0.06 0.21 0.68 -0.75 4.39 4.47 1d2bA9 THR 32 HB -0.05 -0.07 -0.01 -0.04 4.32 4.15 1d2bA9 THR 32 HG23 -0.04 0.01 0.13 -0.04 1.22 1.29 1d2bA9 THR 33 H -0.15 0.11 -0.16 -0.55 8.28 7.53 1d2bA9 THR 33 HA -0.40 0.28 0.94 -0.75 4.39 4.46 1d2bA9 THR 33 HB -0.40 0.04 0.03 -0.04 4.32 3.95 1d2bA9 THR 33 HG23 -0.19 -0.06 0.08 -0.04 1.22 1.01 1d2bA9 LEU 34 H -0.18 0.16 0.06 -0.55 8.37 7.86 1d2bA9 LEU 34 HA -0.02 0.06 0.26 -0.75 4.35 3.90 1d2bA9 LEU 34 HB2 0.04 0.60 0.13 -0.04 1.64 2.37 1d2bA9 LEU 34 HB3 0.20 -0.04 0.14 -0.04 1.64 1.89 1d2bA9 LEU 34 HG 0.01 -0.01 -0.19 -0.04 1.64 1.41 1d2bA9 LEU 34 HD13 0.08 0.02 -0.03 -0.04 0.93 0.95 1d2bA9 LEU 34 HD23 0.04 -0.02 0.04 -0.04 0.89 0.91 1d2bA9 TYR 35 H -0.53 0.08 -0.66 -0.55 8.29 6.63 1d2bA9 TYR 35 HA -0.06 0.04 0.85 -0.75 4.56 4.64 1d2bA9 TYR 35 HB2 -0.06 0.17 -0.28 -0.04 3.06 2.84 1d2bA9 TYR 35 HB3 0.00 -0.02 -0.28 -0.04 2.98 2.64 1d2bA9 TYR 35 HD2 0.06 -0.02 -0.29 -0.04 7.15 6.86 1d2bA9 TYR 35 HE2 0.09 -0.01 -0.03 -0.04 6.85 6.85 1d2bA9 GLN 36 H -0.00 0.98 0.24 -0.55 8.47 9.14 1d2bA9 GLN 36 HA -0.10 0.18 1.00 -0.75 4.36 4.69 1d2bA9 GLN 36 HB2 -0.22 0.03 0.01 -0.04 2.15 1.92 1d2bA9 GLN 36 HB3 -0.17 -0.03 0.16 -0.04 2.02 1.93 1d2bA9 GLN 36 HG2 -0.10 0.01 0.03 -0.04 2.40 2.30 1d2bA9 GLN 36 HG3 -0.10 -0.14 -0.61 -0.04 2.39 1.50 1d2bA9 GLN 36 HE21 -0.12 0.09 -0.35 -0.04 6.97 6.54 1d2bA9 GLN 36 HE22 -0.19 0.00 -0.07 -0.04 7.69 7.39 1d2bA9 ARG 37 H -0.18 0.33 0.32 -0.55 8.46 8.38 1d2bA9 ARG 37 HA -0.40 0.43 0.94 -0.75 4.34 4.56 1d2bA9 ARG 37 HB2 -1.18 0.06 -0.03 -0.04 1.90 0.71 1d2bA9 ARG 37 HB3 -0.42 -0.06 -0.18 -0.04 1.80 1.10 1d2bA9 ARG 37 HG2 -0.16 -0.02 -0.44 -0.04 1.67 1.01 1d2bA9 ARG 37 HG3 -0.38 0.00 -0.17 -0.04 1.67 1.09 1d2bA9 ARG 37 HD2 -0.36 0.02 -0.09 -0.04 3.22 2.75 1d2bA9 ARG 37 HD3 -0.22 -0.04 -0.04 -0.04 3.22 2.88 1d2bA9 TYR 38 H -0.07 0.48 0.31 -0.55 8.29 8.47 1d2bA9 TYR 38 HA 0.04 0.24 0.77 -0.75 4.56 4.86 1d2bA9 TYR 38 HB2 0.07 -0.03 0.00 -0.04 3.06 3.06 1d2bA9 TYR 38 HB3 0.22 0.06 -0.18 -0.04 2.98 3.05 1d2bA9 TYR 38 HD2 0.14 0.05 -0.15 -0.04 7.15 7.15 1d2bA9 TYR 38 HE2 0.09 -0.00 0.01 -0.04 6.85 6.91 1d2bA9 GLU 39 H 0.20 0.18 -0.02 -0.55 8.60 8.42 1d2bA9 GLU 39 HA 0.28 0.23 1.03 -0.75 4.29 5.07 1d2bA9 GLU 39 HB2 0.15 -0.16 0.13 -0.04 2.09 2.17 1d2bA9 GLU 39 HB3 0.22 0.14 0.04 -0.04 1.99 2.35 1d2bA9 GLU 39 HG2 0.52 0.04 -0.11 -0.04 2.34 2.75 1d2bA9 GLU 39 HG3 0.17 0.02 -0.04 -0.04 2.34 2.45 1d2bA9 ILE 40 H -0.29 0.53 0.21 -0.55 8.25 8.16 1d2bA9 ILE 40 HA -0.23 -0.21 1.15 -0.75 4.18 4.14 1d2bA9 ILE 40 HB -0.43 0.08 -0.12 -0.04 1.89 1.38 1d2bA9 ILE 40 HG12 -0.34 -0.03 -0.39 -0.04 1.49 0.70 1d2bA9 ILE 40 HG13 -0.35 0.03 -0.22 -0.04 1.21 0.63 1d2bA9 ILE 40 HG23 -1.33 -0.01 -0.39 -0.04 0.93 -0.84 1d2bA9 ILE 40 HD13 -0.33 -0.01 -0.37 -0.04 0.88 0.13 1d2bA9 LYS 41 H -0.17 1.60 0.25 -0.55 8.42 9.55 1d2bA9 LYS 41 HA -0.11 0.21 0.92 -0.75 4.32 4.58 1d2bA9 LYS 41 HB2 -0.04 0.01 -0.09 -0.04 1.87 1.71 1d2bA9 LYS 41 HB3 -0.03 -0.13 0.12 -0.04 1.79 1.71 1d2bA9 LYS 41 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.37 1d2bA9 LYS 41 HG3 -0.04 0.10 -0.10 -0.04 1.46 1.38 1d2bA9 LYS 41 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.60 1d2bA9 LYS 41 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1d2bA9 LYS 41 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.93 1d2bA9 LYS 41 HE3 -0.06 0.05 0.08 -0.04 2.99 3.02 1d2bA9 MET 42 H -0.17 0.25 -0.12 -0.55 8.47 7.89 1d2bA9 MET 42 HA -0.14 -0.08 0.38 -0.75 4.52 3.93 1d2bA9 MET 42 HB2 -0.16 0.10 0.08 -0.04 2.15 2.13 1d2bA9 MET 42 HB3 -0.12 -0.02 0.11 -0.04 2.03 1.96 1d2bA9 MET 42 HG2 -0.07 0.00 -0.44 -0.04 2.63 2.08 1d2bA9 MET 42 HG3 -0.08 0.08 -0.10 -0.04 2.56 2.41 1d2bA9 MET 42 HE3 -0.07 -0.04 -0.07 -0.04 2.10 1.88 1d2bA9 THR 43 H -0.09 0.30 0.53 -0.55 8.28 8.47 1d2bA9 THR 43 HA -0.04 0.15 0.86 -0.75 4.39 4.61 1d2bA9 THR 43 HB -0.11 0.01 0.12 -0.04 4.32 4.30 1d2bA9 THR 43 HG23 -0.03 -0.02 -0.01 -0.04 1.22 1.13 1d2bA9 LYS 44 H -0.08 0.65 0.38 -0.55 8.42 8.82 1d2bA9 LYS 44 HA 0.05 0.14 0.75 -0.75 4.32 4.51 1d2bA9 LYS 44 HB2 0.07 -0.07 -0.09 -0.04 1.87 1.74 1d2bA9 LYS 44 HB3 0.38 0.02 -0.06 -0.04 1.79 2.09 1d2bA9 LYS 44 HG2 0.04 0.12 0.15 -0.04 1.46 1.74 1d2bA9 LYS 44 HG3 0.03 -0.04 -0.00 -0.04 1.46 1.42 1d2bA9 LYS 44 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 1d2bA9 LYS 44 HD3 0.04 0.11 0.01 -0.04 1.68 1.79 1d2bA9 LYS 44 HE2 0.10 -0.15 0.19 -0.04 2.99 3.09 1d2bA9 LYS 44 HE3 0.05 -0.00 0.09 -0.04 2.99 3.08 1d2bA9 MET 45 H 0.12 0.18 0.18 -0.55 8.47 8.40 1d2bA9 MET 45 HA 0.03 0.07 0.84 -0.75 4.52 4.70 1d2bA9 MET 45 HB2 0.10 0.00 0.21 -0.04 2.15 2.42 1d2bA9 MET 45 HB3 -0.23 -0.12 -0.06 -0.04 2.03 1.58 1d2bA9 MET 45 HG2 0.00 0.03 -0.02 -0.04 2.63 2.60 1d2bA9 MET 45 HG3 -0.07 0.00 -0.07 -0.04 2.56 2.39 1d2bA9 MET 45 HE3 -0.07 -0.06 -0.09 -0.04 2.10 1.84 1d2bA9 TYR 46 H 0.14 0.67 0.57 -0.55 8.29 9.12 1d2bA9 TYR 46 HA 0.03 0.18 0.91 -0.75 4.56 4.92 1d2bA9 TYR 46 HB2 0.22 -0.03 -0.05 -0.04 3.06 3.15 1d2bA9 TYR 46 HB3 0.47 0.22 0.23 -0.04 2.98 3.86 1d2bA9 TYR 46 HD2 0.13 -0.09 -0.85 -0.04 7.15 6.31 1d2bA9 TYR 46 HE2 -0.10 -0.01 -0.15 -0.04 6.85 6.54 1d2bA9 LYS 47 H -0.23 0.03 -0.13 -0.55 8.42 7.54 1d2bA9 LYS 47 HA -0.27 -0.04 0.38 -0.75 4.32 3.63 1d2bA9 LYS 47 HB2 -0.40 0.25 -0.18 -0.04 1.87 1.50 1d2bA9 LYS 47 HB3 -0.26 -0.21 -0.01 -0.04 1.79 1.27 1d2bA9 LYS 47 HG2 -0.18 -0.17 0.05 -0.04 1.46 1.12 1d2bA9 LYS 47 HG3 -0.25 0.07 0.13 -0.04 1.46 1.36 1d2bA9 LYS 47 HD2 -0.41 0.15 -0.02 -0.04 1.69 1.36 1d2bA9 LYS 47 HD3 -0.19 -0.13 -0.25 -0.04 1.68 1.07 1d2bA9 LYS 47 HE2 -0.10 0.19 0.07 -0.04 2.99 3.11 1d2bA9 LYS 47 HE3 -0.10 -0.18 0.03 -0.04 2.99 2.69 1d2bA9 GLY 48 H -0.36 0.02 0.15 -0.55 8.43 7.70 1d2bA9 GLY 48 HA2 -0.14 0.19 0.38 -0.51 4.01 3.94 1d2bA9 GLY 48 HA3 -0.23 0.19 0.57 -0.51 4.01 4.03 1d2bA9 PHE 49 H -0.55 0.06 0.08 -0.55 8.34 7.38 1d2bA9 PHE 49 HA -0.01 0.01 0.14 -0.75 4.62 4.00 1d2bA9 PHE 49 HB2 -0.01 0.06 0.04 -0.04 3.15 3.20 1d2bA9 PHE 49 HB3 -0.01 0.10 0.14 -0.04 3.06 3.25 1d2bA9 PHE 49 HD2 -0.01 -0.01 -0.16 -0.04 7.28 7.06 1d2bA9 PHE 49 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.31 1d2bA9 PHE 49 HZ -0.01 0.09 0.05 -0.04 7.32 7.40 1d2bA9 GLN 50 H -0.01 -0.18 -1.26 -0.55 8.47 6.47 1d2bA9 GLN 50 HA 0.04 0.25 0.73 -0.75 4.36 4.62 1d2bA9 GLN 50 HB2 -0.02 0.05 0.00 -0.04 2.15 2.15 1d2bA9 GLN 50 HB3 0.00 0.06 0.03 -0.04 2.02 2.07 1d2bA9 GLN 50 HG2 -0.01 -0.13 -0.10 -0.04 2.40 2.12 1d2bA9 GLN 50 HG3 -0.06 -0.02 0.00 -0.04 2.39 2.27 1d2bA9 GLN 50 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 1d2bA9 GLN 50 HE22 -0.00 0.07 -0.00 -0.04 7.69 7.71 1d2bA9 ALA 51 H -0.02 -0.03 -0.03 -0.55 8.40 7.77 1d2bA9 ALA 51 HA -0.01 0.03 0.34 -0.75 4.34 3.94 1d2bA9 ALA 51 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 1d2bA9 LEU 52 H 0.04 0.22 -0.42 -0.55 8.37 7.66 1d2bA9 LEU 52 HA 0.03 0.22 0.59 -0.75 4.35 4.43 1d2bA9 LEU 52 HB2 0.04 -0.19 0.13 -0.04 1.64 1.58 1d2bA9 LEU 52 HB3 0.02 0.12 0.05 -0.04 1.64 1.79 1d2bA9 LEU 52 HG 0.01 0.05 -0.32 -0.04 1.64 1.34 1d2bA9 LEU 52 HD13 0.05 0.05 -0.04 -0.04 0.93 0.95 1d2bA9 LEU 52 HD23 0.02 0.02 0.02 -0.04 0.89 0.91 1d2bA9 GLY 53 H 0.09 -0.03 0.06 -0.55 8.43 8.01 1d2bA9 GLY 53 HA2 0.19 0.04 0.34 -0.51 4.01 4.06 1d2bA9 GLY 53 HA3 0.04 0.18 0.43 -0.51 4.01 4.16 1d2bA9 ASP 54 H 0.07 0.02 0.09 -0.55 8.40 8.03 1d2bA9 ASP 54 HA 0.02 0.17 0.66 -0.75 4.63 4.73 1d2bA9 ASP 54 HB2 0.03 0.02 0.05 -0.04 2.71 2.76 1d2bA9 ASP 54 HB3 0.02 0.09 0.08 -0.04 2.70 2.84 1d2bA9 ALA 55 H 0.06 0.41 0.20 -0.55 8.40 8.53 1d2bA9 ALA 55 HA 0.49 0.01 0.17 -0.75 4.34 4.26 1d2bA9 ALA 55 HB3 0.19 0.03 0.12 -0.04 1.41 1.71 1d2bA9 ALA 56 H 0.06 0.03 -1.26 -0.55 8.40 6.69 1d2bA9 ALA 56 HA 0.01 0.24 0.89 -0.75 4.34 4.72 1d2bA9 ALA 56 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 1d2bA9 ASP 57 H 0.04 0.30 -0.20 -0.55 8.40 7.99 1d2bA9 ASP 57 HA 0.02 0.12 0.57 -0.75 4.63 4.59 1d2bA9 ASP 57 HB2 0.02 -0.01 0.14 -0.04 2.71 2.83 1d2bA9 ASP 57 HB3 0.04 0.14 0.12 -0.04 2.70 2.95 1d2bA9 ILE 58 H -0.03 0.12 -0.80 -0.55 8.25 6.99 1d2bA9 ILE 58 HA -0.01 0.15 0.76 -0.75 4.18 4.33 1d2bA9 ILE 58 HB -0.07 -0.01 0.02 -0.04 1.89 1.79 1d2bA9 ILE 58 HG12 -0.04 0.05 -0.20 -0.04 1.49 1.25 1d2bA9 ILE 58 HG13 -0.02 -0.06 -1.30 -0.04 1.21 -0.21 1d2bA9 ILE 58 HG23 -0.04 0.01 -0.13 -0.04 0.93 0.73 1d2bA9 ILE 58 HD13 -0.06 -0.00 -0.19 -0.04 0.88 0.58 1d2bA9 ARG 59 H -0.07 0.17 0.04 -0.55 8.46 8.05 1d2bA9 ARG 59 HA -0.31 0.19 0.89 -0.75 4.34 4.36 1d2bA9 ARG 59 HB2 -0.86 0.01 0.02 -0.04 1.90 1.03 1d2bA9 ARG 59 HB3 -0.48 0.04 0.16 -0.04 1.80 1.48 1d2bA9 ARG 59 HG2 -0.15 0.03 -0.24 -0.04 1.67 1.27 1d2bA9 ARG 59 HG3 -0.10 -0.07 -0.23 -0.04 1.67 1.23 1d2bA9 ARG 59 HD2 -0.14 -0.02 0.01 -0.04 3.22 3.04 1d2bA9 ARG 59 HD3 -0.05 0.06 0.01 -0.04 3.22 3.20 1d2bA9 PHE 60 H 0.00 0.14 0.11 -0.55 8.34 8.03 1d2bA9 PHE 60 HA -0.05 0.24 0.76 -0.75 4.62 4.82 1d2bA9 PHE 60 HB2 0.23 -0.04 -0.01 -0.04 3.15 3.28 1d2bA9 PHE 60 HB3 -0.07 0.06 0.03 -0.04 3.06 3.04 1d2bA9 PHE 60 HD2 0.03 0.01 -0.05 -0.04 7.28 7.22 1d2bA9 PHE 60 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 1d2bA9 PHE 60 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 1d2bA9 VAL 61 H 0.08 0.50 0.21 -0.55 8.24 8.48 1d2bA9 VAL 61 HA 0.14 0.14 0.79 -0.75 4.13 4.45 1d2bA9 VAL 61 HB -0.08 0.06 -0.20 -0.04 2.12 1.85 1d2bA9 VAL 61 HG13 -0.15 -0.02 -0.38 -0.04 0.97 0.38 1d2bA9 VAL 61 HG23 -0.02 -0.05 -0.09 -0.04 0.95 0.75 1d2bA9 TYR 62 H 0.21 0.46 -0.11 -0.55 8.29 8.30 1d2bA9 TYR 62 HA -0.19 0.33 1.15 -0.75 4.56 5.08 1d2bA9 TYR 62 HB2 -0.73 0.32 0.27 -0.04 3.06 2.88 1d2bA9 TYR 62 HB3 -0.47 -0.05 0.02 -0.04 2.98 2.44 1d2bA9 TYR 62 HD2 -0.00 -0.06 -0.18 -0.04 7.15 6.86 1d2bA9 TYR 62 HE2 0.07 -0.03 -0.14 -0.04 6.85 6.70 1d2bA9 THR 63 H -0.20 0.31 0.08 -0.55 8.28 7.92 1d2bA9 THR 63 HA -0.07 0.28 0.95 -0.75 4.39 4.80 1d2bA9 THR 63 HB -0.01 0.14 -0.26 -0.04 4.32 4.16 1d2bA9 THR 63 HG23 -0.30 0.01 -0.14 -0.04 1.22 0.75 1d2bA9 PRO 64 HA 0.25 -0.04 0.54 -0.51 4.44 4.68 1d2bA9 PRO 64 HB2 0.08 -0.10 0.01 -0.04 2.28 2.22 1d2bA9 PRO 64 HB3 0.15 0.07 0.13 -0.04 2.02 2.33 1d2bA9 PRO 64 HG2 0.09 0.02 0.01 -0.04 2.03 2.12 1d2bA9 PRO 64 HG3 0.12 0.05 0.05 -0.04 2.03 2.22 1d2bA9 PRO 64 HD2 0.06 0.16 0.21 -0.04 3.68 4.06 1d2bA9 PRO 64 HD3 0.05 0.23 0.28 -0.04 3.65 4.17 1d2bA9 ALA 65 H 0.07 0.96 -0.32 -0.55 8.40 8.56 1d2bA9 ALA 65 HA -0.05 0.18 0.68 -0.75 4.34 4.39 1d2bA9 ALA 65 HB3 -0.06 -0.05 -0.25 -0.04 1.41 1.00 1d2bA9 MET 66 H 0.05 0.17 -0.16 -0.55 8.47 7.99 1d2bA9 MET 66 HA 0.03 0.09 0.50 -0.75 4.52 4.38 1d2bA9 MET 66 HB2 0.04 0.02 0.10 -0.04 2.15 2.27 1d2bA9 MET 66 HB3 0.04 -0.02 0.10 -0.04 2.03 2.11 1d2bA9 MET 66 HG2 0.06 -0.08 -0.07 -0.04 2.63 2.51 1d2bA9 MET 66 HG3 0.06 0.09 -0.13 -0.04 2.56 2.53 1d2bA9 MET 66 HE3 0.06 -0.00 -0.01 -0.04 2.10 2.10 1d2bA9 GLU 67 H 0.04 0.09 0.12 -0.55 8.60 8.31 1d2bA9 GLU 67 HA 0.08 0.10 0.57 -0.75 4.29 4.29 1d2bA9 GLU 67 HB2 0.04 0.01 0.11 -0.04 2.09 2.21 1d2bA9 GLU 67 HB3 0.03 0.02 0.04 -0.04 1.99 2.05 1d2bA9 GLU 67 HG2 0.02 0.01 -0.00 -0.04 2.34 2.33 1d2bA9 GLU 67 HG3 0.03 -0.04 0.04 -0.04 2.34 2.33 1d2bA9 SER 68 H 0.07 0.14 0.16 -0.55 8.46 8.28 1d2bA9 SER 68 HA 0.04 0.03 0.34 -0.75 4.49 4.14 1d2bA9 SER 68 HB2 0.02 0.04 0.17 -0.04 3.95 4.13 1d2bA9 SER 68 HB3 0.02 -0.06 -0.05 -0.04 3.93 3.79 1d2bA9 VAL 69 H 0.11 0.09 -0.41 -0.55 8.24 7.48 1d2bA9 VAL 69 HA 0.06 0.19 0.62 -0.75 4.13 4.25 1d2bA9 VAL 69 HB 0.07 0.01 -0.35 -0.04 2.12 1.80 1d2bA9 VAL 69 HG13 0.08 0.16 -0.22 -0.04 0.97 0.95 1d2bA9 VAL 69 HG23 0.07 -0.02 -0.10 -0.04 0.95 0.86 1d2bA9 CYS 70 H 0.07 0.21 0.03 -0.55 8.50 8.26 1d2bA9 CYS 70 HA 0.08 0.10 0.80 -0.75 4.58 4.80 1d2bA9 CYS 70 HB2 0.07 0.07 0.26 -0.04 2.97 3.33 1d2bA9 CYS 70 HB3 0.06 -0.13 0.06 -0.04 2.97 2.92 1d2bA9 GLY 71 H 0.10 0.33 -0.30 -0.55 8.43 8.01 1d2bA9 GLY 71 HA2 0.06 0.31 0.90 -0.51 4.01 4.77 1d2bA9 GLY 71 HA3 0.02 0.09 0.29 -0.51 4.01 3.90 1d2bA9 TYR 72 H -0.01 0.17 -0.09 -0.55 8.29 7.81 1d2bA9 TYR 72 HA 0.04 0.11 0.30 -0.75 4.56 4.26 1d2bA9 TYR 72 HB2 -0.03 0.15 -0.63 -0.04 3.06 2.51 1d2bA9 TYR 72 HB3 -0.08 -0.05 -0.04 -0.04 2.98 2.77 1d2bA9 TYR 72 HD2 0.09 -0.02 -0.20 -0.04 7.15 6.98 1d2bA9 TYR 72 HE2 -0.33 -0.01 -0.13 -0.04 6.85 6.34 1d2bA9 PHE 73 H 0.13 0.15 -0.02 -0.55 8.34 8.04 1d2bA9 PHE 73 HA 0.07 0.09 0.58 -0.75 4.62 4.60 1d2bA9 PHE 73 HB2 -0.05 0.00 0.17 -0.04 3.15 3.23 1d2bA9 PHE 73 HB3 -0.03 0.03 0.06 -0.04 3.06 3.08 1d2bA9 PHE 73 HD2 -0.00 0.00 -0.01 -0.04 7.28 7.23 1d2bA9 PHE 73 HE2 0.00 0.00 -0.00 -0.04 7.38 7.34 1d2bA9 PHE 73 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 1d2bA9 HIS 74 H 0.26 0.35 0.28 -0.55 8.41 8.76 1d2bA9 HIS 74 HA -0.09 0.16 0.82 -0.75 4.63 4.76 1d2bA9 HIS 74 HB2 0.31 0.05 -0.11 -0.04 3.26 3.47 1d2bA9 HIS 74 HB3 0.16 0.02 0.09 -0.04 3.20 3.43 1d2bA9 HIS 74 HD2 -0.20 0.00 -0.04 -0.04 6.97 6.68 1d2bA9 HIS 74 HE1 -0.60 0.05 -0.01 -0.04 7.75 7.15 1d2bA9 ARG 75 H 0.04 0.24 0.04 -0.55 8.46 8.22 1d2bA9 ARG 75 HA -0.20 0.19 0.83 -0.75 4.34 4.41 1d2bA9 ARG 75 HB2 -0.01 0.03 0.15 -0.04 1.90 2.03 1d2bA9 ARG 75 HB3 -0.04 -0.01 0.14 -0.04 1.80 1.86 1d2bA9 ARG 75 HG2 0.05 0.02 -0.43 -0.04 1.67 1.27 1d2bA9 ARG 75 HG3 0.01 0.01 -0.07 -0.04 1.67 1.58 1d2bA9 ARG 75 HD2 -0.03 0.01 -0.02 -0.04 3.22 3.14 1d2bA9 ARG 75 HD3 0.10 0.02 -0.33 -0.04 3.22 2.97 1d2bA9 SER 76 H -1.02 0.20 -0.31 -0.55 8.46 6.77 1d2bA9 SER 76 HA 0.02 0.18 0.73 -0.75 4.49 4.66 1d2bA9 SER 76 HB2 0.63 -0.02 0.06 -0.04 3.95 4.59 1d2bA9 SER 76 HB3 0.43 0.00 0.10 -0.04 3.93 4.42 1d2bA9 HIS 77 H 0.01 0.20 -0.09 -0.55 8.41 7.98 1d2bA9 HIS 77 HA -0.03 0.21 0.78 -0.75 4.63 4.84 1d2bA9 HIS 77 HB2 -0.12 -0.02 0.08 -0.04 3.26 3.16 1d2bA9 HIS 77 HB3 -0.04 -0.01 0.20 -0.04 3.20 3.31 1d2bA9 HIS 77 HD2 -0.03 -0.03 -0.02 -0.04 6.97 6.84 1d2bA9 HIS 77 HE1 -0.05 0.16 -0.01 -0.04 7.75 7.80 1d2bA9 ASN 78 H 0.10 0.43 -0.01 -0.55 8.53 8.50 1d2bA9 ASN 78 HA 0.01 0.17 0.96 -0.75 4.76 5.14 1d2bA9 ASN 78 HB2 0.07 -0.01 -0.24 -0.04 2.88 2.67 1d2bA9 ASN 78 HB3 0.07 -0.01 -0.11 -0.04 2.79 2.70 1d2bA9 ASN 78 HD21 0.03 -0.25 -0.19 -0.04 7.03 6.58 1d2bA9 ASN 78 HD22 0.02 0.05 -0.02 -0.04 7.74 7.75 1d2bA9 ARG 79 H -0.01 0.18 0.10 -0.55 8.46 8.17 1d2bA9 ARG 79 HA -0.02 0.13 0.37 -0.75 4.34 4.07 1d2bA9 ARG 79 HB2 -0.01 0.01 0.15 -0.04 1.90 2.01 1d2bA9 ARG 79 HB3 0.00 -0.02 0.04 -0.04 1.80 1.79 1d2bA9 ARG 79 HG2 -0.00 0.01 -0.04 -0.04 1.67 1.60 1d2bA9 ARG 79 HG3 -0.02 0.03 0.05 -0.04 1.67 1.68 1d2bA9 ARG 79 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1d2bA9 ARG 79 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 1d2bA9 SER 80 H 0.02 0.05 -0.22 -0.55 8.46 7.77 1d2bA9 SER 80 HA 0.03 0.22 0.73 -0.75 4.49 4.72 1d2bA9 SER 80 HB2 0.02 0.01 0.19 -0.04 3.95 4.14 1d2bA9 SER 80 HB3 0.02 0.02 0.03 -0.04 3.93 3.96 1d2bA9 GLU 81 H 0.09 0.49 -0.59 -0.55 8.60 8.04 1d2bA9 GLU 81 HA 0.03 0.13 0.92 -0.75 4.29 4.61 1d2bA9 GLU 81 HB2 0.12 -0.11 -0.05 -0.04 2.09 2.01 1d2bA9 GLU 81 HB3 0.29 0.03 0.23 -0.04 1.99 2.50 1d2bA9 GLU 81 HG2 0.27 -0.01 -0.01 -0.04 2.34 2.55 1d2bA9 GLU 81 HG3 -0.11 0.06 -0.04 -0.04 2.34 2.21 1d2bA9 GLU 82 H 0.03 0.16 0.03 -0.55 8.60 8.28 1d2bA9 GLU 82 HA 0.13 0.09 0.37 -0.75 4.29 4.13 1d2bA9 GLU 82 HB2 0.11 -0.12 0.03 -0.04 2.09 2.07 1d2bA9 GLU 82 HB3 0.06 0.03 0.03 -0.04 1.99 2.07 1d2bA9 GLU 82 HG2 0.06 -0.03 -0.07 -0.04 2.34 2.25 1d2bA9 GLU 82 HG3 0.08 0.01 0.01 -0.04 2.34 2.40 1d2bA9 PHE 83 H 0.20 0.30 0.14 -0.55 8.34 8.43 1d2bA9 PHE 83 HA 0.16 -0.07 1.10 -0.75 4.62 5.06 1d2bA9 PHE 83 HB2 0.22 0.42 0.14 -0.04 3.15 3.89 1d2bA9 PHE 83 HB3 0.19 0.03 -0.04 -0.04 3.06 3.19 1d2bA9 PHE 83 HD2 0.19 0.07 -0.32 -0.04 7.28 7.19 1d2bA9 PHE 83 HE2 0.10 0.03 -0.01 -0.04 7.38 7.46 1d2bA9 PHE 83 HZ 0.10 -0.02 -0.02 -0.04 7.32 7.34 1d2bA9 LEU 84 H 0.50 0.36 0.18 -0.55 8.37 8.86 1d2bA9 LEU 84 HA 0.02 0.08 0.90 -0.75 4.35 4.60 1d2bA9 LEU 84 HB2 0.40 -0.14 -0.11 -0.04 1.64 1.76 1d2bA9 LEU 84 HB3 0.31 0.13 0.13 -0.04 1.64 2.16 1d2bA9 LEU 84 HG -0.03 -0.01 -0.11 -0.04 1.64 1.44 1d2bA9 LEU 84 HD13 0.20 -0.04 -0.29 -0.04 0.93 0.76 1d2bA9 LEU 84 HD23 -0.07 -0.02 -0.06 -0.04 0.89 0.70 1d2bA9 ILE 85 H 0.00 0.28 0.11 -0.55 8.25 8.09 1d2bA9 ILE 85 HA 0.17 0.18 1.05 -0.75 4.18 4.82 1d2bA9 ILE 85 HB -0.03 0.11 0.19 -0.04 1.89 2.11 1d2bA9 ILE 85 HG12 -0.01 -0.00 -0.20 -0.04 1.49 1.24 1d2bA9 ILE 85 HG13 0.14 0.04 -0.74 -0.04 1.21 0.60 1d2bA9 ILE 85 HG23 -0.01 0.01 -0.32 -0.04 0.93 0.56 1d2bA9 ILE 85 HD13 -0.09 0.02 -0.27 -0.04 0.88 0.50 1d2bA9 ALA 86 H 0.23 0.40 0.27 -0.55 8.40 8.75 1d2bA9 ALA 86 HA 0.11 0.06 0.92 -0.75 4.34 4.68 1d2bA9 ALA 86 HB3 0.29 0.04 0.11 -0.04 1.41 1.81 1d2bA9 GLY 87 H 0.02 0.46 0.37 -0.55 8.43 8.74 1d2bA9 GLY 87 HA2 0.07 0.03 0.61 -0.51 4.01 4.20 1d2bA9 GLY 87 HA3 0.04 0.09 0.47 -0.51 4.01 4.11 1d2bA9 LYS 88 H 0.03 0.37 0.31 -0.55 8.42 8.58 1d2bA9 LYS 88 HA -0.03 -0.02 0.82 -0.75 4.32 4.33 1d2bA9 LYS 88 HB2 -0.01 0.06 0.04 -0.04 1.87 1.91 1d2bA9 LYS 88 HB3 -0.04 0.04 0.20 -0.04 1.79 1.95 1d2bA9 LYS 88 HG2 -0.01 -0.97 0.14 -0.04 1.46 0.57 1d2bA9 LYS 88 HG3 0.01 0.06 -0.10 -0.04 1.46 1.39 1d2bA9 LYS 88 HD2 -0.03 -0.03 0.11 -0.04 1.69 1.69 1d2bA9 LYS 88 HD3 -0.01 0.42 0.09 -0.04 1.68 2.13 1d2bA9 LYS 88 HE2 -0.01 0.04 0.01 -0.04 2.99 2.98 1d2bA9 LYS 88 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1d2bA9 LEU 89 H -0.05 0.14 0.16 -0.55 8.37 8.07 1d2bA9 LEU 89 HA -0.05 0.23 0.77 -0.75 4.35 4.55 1d2bA9 LEU 89 HB2 -0.05 0.02 0.09 -0.04 1.64 1.65 1d2bA9 LEU 89 HB3 -0.07 -0.11 -0.12 -0.04 1.64 1.30 1d2bA9 LEU 89 HG -0.04 0.03 -0.18 -0.04 1.64 1.41 1d2bA9 LEU 89 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.81 1d2bA9 LEU 89 HD23 -0.05 0.05 -0.32 -0.04 0.89 0.53 1d2bA9 GLN 90 H -0.12 0.64 0.24 -0.55 8.47 8.68 1d2bA9 GLN 90 HA -0.21 0.14 0.92 -0.75 4.36 4.45 1d2bA9 GLN 90 HB2 -0.54 0.12 0.12 -0.04 2.15 1.80 1d2bA9 GLN 90 HB3 -0.54 -0.02 0.01 -0.04 2.02 1.43 1d2bA9 GLN 90 HG2 -0.38 -0.01 -0.68 -0.04 2.40 1.29 1d2bA9 GLN 90 HG3 -1.80 0.05 -0.15 -0.04 2.39 0.44 1d2bA9 GLN 90 HE21 -0.18 -0.03 -0.00 -0.04 6.97 6.71 1d2bA9 GLN 90 HE22 -0.21 0.12 0.05 -0.04 7.69 7.61 1d2bA9 ASP 91 H -0.11 0.22 0.08 -0.55 8.40 8.04 1d2bA9 ASP 91 HA -0.07 0.04 0.32 -0.75 4.63 4.17 1d2bA9 ASP 91 HB2 -0.10 0.05 -0.28 -0.04 2.71 2.34 1d2bA9 ASP 91 HB3 -0.06 0.02 0.22 -0.04 2.70 2.85 1d2bA9 GLY 92 H -0.09 -0.06 -0.70 -0.55 8.43 7.03 1d2bA9 GLY 92 HA2 -0.05 -0.02 0.26 -0.51 4.01 3.69 1d2bA9 GLY 92 HA3 -0.06 0.24 0.96 -0.51 4.01 4.64 1d2bA9 LEU 93 H -0.16 0.58 0.05 -0.55 8.37 8.30 1d2bA9 LEU 93 HA -0.21 0.19 1.02 -0.75 4.35 4.59 1d2bA9 LEU 93 HB2 -0.53 0.06 0.05 -0.04 1.64 1.17 1d2bA9 LEU 93 HB3 -1.71 0.01 0.06 -0.04 1.64 -0.04 1d2bA9 LEU 93 HG -0.86 -0.03 -0.08 -0.04 1.64 0.63 1d2bA9 LEU 93 HD13 -0.16 0.06 -0.04 -0.04 0.93 0.75 1d2bA9 LEU 93 HD23 -0.16 -0.06 -0.30 -0.04 0.89 0.32 1d2bA9 LEU 94 H -0.04 0.15 0.21 -0.55 8.37 8.15 1d2bA9 LEU 94 HA 0.04 0.19 0.62 -0.75 4.35 4.45 1d2bA9 LEU 94 HB2 0.04 -0.01 0.15 -0.04 1.64 1.77 1d2bA9 LEU 94 HB3 0.12 0.03 0.26 -0.04 1.64 2.02 1d2bA9 LEU 94 HG 0.03 0.00 -0.11 -0.04 1.64 1.52 1d2bA9 LEU 94 HD13 0.00 0.03 -0.01 -0.04 0.93 0.91 1d2bA9 LEU 94 HD23 -0.03 -0.00 -0.20 -0.04 0.89 0.61 1d2bA9 HIS 95 H 0.11 0.36 0.33 -0.55 8.41 8.67 1d2bA9 HIS 95 HA 0.04 0.38 0.89 -0.75 4.63 5.18 1d2bA9 HIS 95 HB2 -0.04 -0.05 -0.02 -0.04 3.26 3.11 1d2bA9 HIS 95 HB3 -0.01 0.00 0.03 -0.04 3.20 3.18 1d2bA9 HIS 95 HD2 -0.08 -0.05 0.02 -0.04 6.97 6.83 1d2bA9 HIS 95 HE1 -0.30 -0.06 -0.07 -0.04 7.75 7.28 1d2bA9 ILE 96 H 0.03 0.35 0.10 -0.55 8.25 8.18 1d2bA9 ILE 96 HA 0.11 0.17 0.92 -0.75 4.18 4.62 1d2bA9 ILE 96 HB 0.22 0.08 -0.22 -0.04 1.89 1.93 1d2bA9 ILE 96 HG12 -0.09 -0.05 -0.37 -0.04 1.49 0.94 1d2bA9 ILE 96 HG13 -0.36 -0.00 -0.27 -0.04 1.21 0.54 1d2bA9 ILE 96 HG23 0.09 0.03 -0.03 -0.04 0.93 0.98 1d2bA9 ILE 96 HD13 -0.03 -0.02 -0.50 -0.04 0.88 0.28 1d2bA9 THR 97 H 0.17 0.19 0.17 -0.55 8.28 8.26 1d2bA9 THR 97 HA 0.12 0.45 0.65 -0.75 4.39 4.86 1d2bA9 THR 97 HB 0.08 -0.13 0.07 -0.04 4.32 4.30 1d2bA9 THR 97 HG23 0.09 0.10 -0.10 -0.04 1.22 1.27 1d2bA9 THR 98 H 0.08 0.07 -0.12 -0.55 8.28 7.75 1d2bA9 THR 98 HA -0.03 0.12 0.32 -0.75 4.39 4.04 1d2bA9 THR 98 HB -0.01 0.12 0.13 -0.04 4.32 4.52 1d2bA9 THR 98 HG23 0.05 0.02 -0.06 -0.04 1.22 1.19 1d2bA9 CYS 99 H 0.06 -0.05 -0.97 -0.55 8.50 6.99 1d2bA9 CYS 99 HA 0.03 0.31 0.76 -0.75 4.58 4.92 1d2bA9 CYS 99 HB2 0.03 -0.03 0.02 -0.04 2.97 2.96 1d2bA9 CYS 99 HB3 0.05 -0.03 0.04 -0.04 2.97 3.00 1d2bA9 SER 100 H 0.08 0.50 -0.14 -0.55 8.46 8.36 1d2bA9 SER 100 HA 0.13 0.11 0.83 -0.75 4.49 4.81 1d2bA9 SER 100 HB2 0.13 -0.03 0.20 -0.04 3.95 4.21 1d2bA9 SER 100 HB3 0.17 0.17 -0.01 -0.04 3.93 4.22 1d2bA9 PHE 101 H 0.30 0.11 0.10 -0.55 8.34 8.29 1d2bA9 PHE 101 HA 0.10 0.08 0.50 -0.75 4.62 4.54 1d2bA9 PHE 101 HB2 0.14 0.11 0.07 -0.04 3.15 3.43 1d2bA9 PHE 101 HB3 0.20 -0.05 0.15 -0.04 3.06 3.32 1d2bA9 PHE 101 HD2 0.11 0.18 -0.29 -0.04 7.28 7.23 1d2bA9 PHE 101 HE2 0.00 -0.03 -0.14 -0.04 7.38 7.18 1d2bA9 PHE 101 HZ 0.01 -0.01 -0.10 -0.04 7.32 7.18 1d2bA9 VAL 102 H -0.06 0.28 0.16 -0.55 8.24 8.07 1d2bA9 VAL 102 HA 0.30 0.13 0.82 -0.75 4.13 4.63 1d2bA9 VAL 102 HB 0.41 -0.03 0.09 -0.04 2.12 2.56 1d2bA9 VAL 102 HG13 0.27 0.08 0.07 -0.04 0.97 1.35 1d2bA9 VAL 102 HG23 0.28 -0.01 -0.60 -0.04 0.95 0.57 1d2bA9 ALA 103 H 0.29 0.28 0.17 -0.55 8.40 8.59 1d2bA9 ALA 103 HA 0.39 0.13 0.56 -0.75 4.34 4.67 1d2bA9 ALA 103 HB3 -0.00 0.01 -0.08 -0.04 1.41 1.30 1d2bA9 PRO 104 HA -0.70 0.12 0.59 -0.51 4.44 3.93 1d2bA9 PRO 104 HB2 -0.17 -0.09 0.03 -0.04 2.28 2.01 1d2bA9 PRO 104 HB3 -0.42 0.12 0.05 -0.04 2.02 1.73 1d2bA9 PRO 104 HG2 -0.15 0.06 0.07 -0.04 2.03 1.97 1d2bA9 PRO 104 HG3 -0.70 0.08 0.08 -0.04 2.03 1.45 1d2bA9 PRO 104 HD2 0.01 0.13 0.18 -0.04 3.68 3.96 1d2bA9 PRO 104 HD3 0.34 0.16 0.20 -0.04 3.65 4.31 1d2bA9 TRP 105 H 0.16 0.11 -0.00 -0.55 7.97 7.69 1d2bA9 TRP 105 HA -0.09 0.10 0.24 -0.75 4.62 4.12 1d2bA9 TRP 105 HB2 -0.06 0.17 -0.18 -0.04 3.23 3.12 1d2bA9 TRP 105 HB3 -0.06 -0.11 -0.06 -0.04 3.23 2.96 1d2bA9 TRP 105 HD1 0.00 -0.02 -0.13 -0.04 7.22 7.03 1d2bA9 TRP 105 HE1 0.07 0.00 -0.07 -0.04 10.20 10.17 1d2bA9 TRP 105 HE3 -0.22 -0.03 -0.05 -0.04 7.59 7.25 1d2bA9 TRP 105 HZ2 0.23 0.16 0.09 -0.04 7.44 7.88 1d2bA9 TRP 105 HZ3 -0.44 -0.02 -0.04 -0.04 7.13 6.59 1d2bA9 TRP 105 HH2 0.39 -0.03 0.03 -0.04 7.19 7.55 1d2bA9 ASN 106 H 0.13 0.14 -0.24 -0.55 8.53 8.01 1d2bA9 ASN 106 HA -0.08 0.07 0.24 -0.75 4.76 4.23 1d2bA9 ASN 106 HB2 -0.06 0.03 0.01 -0.04 2.88 2.82 1d2bA9 ASN 106 HB3 -0.03 0.04 0.08 -0.04 2.79 2.83 1d2bA9 ASN 106 HD21 0.01 0.04 0.05 -0.04 7.03 7.08 1d2bA9 ASN 106 HD22 0.06 -0.00 0.03 -0.04 7.74 7.78 1d2bA9 SER 107 H -0.09 0.44 -1.14 -0.55 8.46 7.12 1d2bA9 SER 107 HA -0.08 0.13 0.78 -0.75 4.49 4.57 1d2bA9 SER 107 HB2 -0.06 0.18 0.04 -0.04 3.95 4.07 1d2bA9 SER 107 HB3 -0.05 -0.05 0.12 -0.04 3.93 3.90 1d2bA9 LEU 108 H -0.23 0.65 -0.09 -0.55 8.37 8.15 1d2bA9 LEU 108 HA -0.12 0.08 0.72 -0.75 4.35 4.28 1d2bA9 LEU 108 HB2 -0.66 0.46 0.14 -0.04 1.64 1.54 1d2bA9 LEU 108 HB3 -0.53 -0.06 -0.16 -0.04 1.64 0.86 1d2bA9 LEU 108 HG -0.09 -0.05 -0.03 -0.04 1.64 1.43 1d2bA9 LEU 108 HD13 -0.01 -0.04 -0.18 -0.04 0.93 0.65 1d2bA9 LEU 108 HD23 -0.56 -0.01 -0.12 -0.04 0.89 0.16 1d2bA9 SER 109 H -0.11 0.13 0.12 -0.55 8.46 8.05 1d2bA9 SER 109 HA -0.08 0.18 0.54 -0.75 4.49 4.37 1d2bA9 SER 109 HB2 -0.01 -0.28 0.13 -0.04 3.95 3.75 1d2bA9 SER 109 HB3 -0.02 0.04 0.15 -0.04 3.93 4.05 1d2bA9 LEU 110 H -0.07 0.00 0.22 -0.55 8.37 7.98 1d2bA9 LEU 110 HA -0.11 0.19 0.40 -0.75 4.35 4.08 1d2bA9 LEU 110 HB2 -0.03 0.06 0.10 -0.04 1.64 1.73 1d2bA9 LEU 110 HB3 -0.05 0.10 0.16 -0.04 1.64 1.81 1d2bA9 LEU 110 HG -0.02 0.08 0.04 -0.04 1.64 1.70 1d2bA9 LEU 110 HD13 -0.03 0.04 0.16 -0.04 0.93 1.06 1d2bA9 LEU 110 HD23 -0.01 0.01 -0.36 -0.04 0.89 0.48 1d2bA9 ALA 111 H -0.03 0.06 -0.17 -0.55 8.40 7.71 1d2bA9 ALA 111 HA -0.01 0.21 0.62 -0.75 4.34 4.41 1d2bA9 ALA 111 HB3 -0.01 0.05 0.05 -0.04 1.41 1.46 1d2bA9 GLN 112 H -0.02 0.03 -0.36 -0.55 8.47 7.57 1d2bA9 GLN 112 HA 0.16 0.08 0.59 -0.75 4.36 4.43 1d2bA9 GLN 112 HB2 0.14 0.04 0.08 -0.04 2.15 2.38 1d2bA9 GLN 112 HB3 0.02 -0.04 0.13 -0.04 2.02 2.09 1d2bA9 GLN 112 HG2 0.50 0.04 0.03 -0.04 2.40 2.92 1d2bA9 GLN 112 HG3 0.86 -0.05 0.07 -0.04 2.39 3.23 1d2bA9 GLN 112 HE21 0.30 0.00 -0.01 -0.04 6.97 7.22 1d2bA9 GLN 112 HE22 0.12 0.03 0.01 -0.04 7.69 7.81 1d2bA9 ARG 113 H -0.09 -0.04 -0.90 -0.55 8.46 6.88 1d2bA9 ARG 113 HA -1.00 0.11 0.46 -0.75 4.34 3.15 1d2bA9 ARG 113 HB2 -0.22 0.02 0.15 -0.04 1.90 1.82 1d2bA9 ARG 113 HB3 0.08 0.04 -0.01 -0.04 1.80 1.87 1d2bA9 ARG 113 HG2 0.08 -0.02 -0.06 -0.04 1.67 1.63 1d2bA9 ARG 113 HG3 -0.98 -0.04 -0.03 -0.04 1.67 0.57 1d2bA9 ARG 113 HD2 -1.57 0.01 -0.25 -0.04 3.22 1.38 1d2bA9 ARG 113 HD3 -0.50 0.08 -0.44 -0.04 3.22 2.31 1d2bA9 ARG 114 H 0.06 0.13 -0.38 -0.55 8.46 7.72 1d2bA9 ARG 114 HA 0.19 0.19 0.56 -0.75 4.34 4.53 1d2bA9 ARG 114 HB2 0.02 0.01 0.00 -0.04 1.90 1.89 1d2bA9 ARG 114 HB3 0.05 0.05 0.08 -0.04 1.80 1.94 1d2bA9 ARG 114 HG2 -0.02 -0.02 0.06 -0.04 1.67 1.66 1d2bA9 ARG 114 HG3 -0.03 0.39 0.26 -0.04 1.67 2.25 1d2bA9 ARG 114 HD2 -0.11 -0.15 -0.88 -0.04 3.22 2.04 1d2bA9 ARG 114 HD3 -0.06 0.02 -0.13 -0.04 3.22 3.01 1d2bA9 GLY 115 H -0.05 0.69 0.05 -0.55 8.43 8.56 1d2bA9 GLY 115 HA2 -0.54 -0.02 0.37 -0.51 4.01 3.31 1d2bA9 GLY 115 HA3 -0.92 0.12 0.28 -0.51 4.01 2.98 1d2bA9 PHE 116 H 0.47 0.43 -0.57 -0.55 8.34 8.13 1d2bA9 PHE 116 HA -0.26 0.02 0.58 -0.75 4.62 4.21 1d2bA9 PHE 116 HB2 0.84 0.13 0.02 -0.04 3.15 4.10 1d2bA9 PHE 116 HB3 0.39 0.01 0.01 -0.04 3.06 3.42 1d2bA9 PHE 116 HD2 -0.04 0.25 0.02 -0.04 7.28 7.48 1d2bA9 PHE 116 HE2 -0.25 -0.01 -0.03 -0.04 7.38 7.04 1d2bA9 PHE 116 HZ -0.82 -0.05 -0.04 -0.04 7.32 6.37 1d2bA9 THR 117 H 0.32 0.24 -0.50 -0.55 8.28 7.80 1d2bA9 THR 117 HA -0.52 0.13 0.68 -0.75 4.39 3.93 1d2bA9 THR 117 HB 0.30 0.15 0.14 -0.04 4.32 4.87 1d2bA9 THR 117 HG23 0.06 -0.04 -0.01 -0.04 1.22 1.19 1d2bA9 LYS 118 H -0.02 0.26 -0.14 -0.55 8.42 7.96 1d2bA9 LYS 118 HA -0.01 0.21 0.83 -0.75 4.32 4.59 1d2bA9 LYS 118 HB2 -0.03 0.03 -0.02 -0.04 1.87 1.81 1d2bA9 LYS 118 HB3 -0.03 -0.00 -0.18 -0.04 1.79 1.53 1d2bA9 LYS 118 HG2 -0.10 -0.10 -0.26 -0.04 1.46 0.96 1d2bA9 LYS 118 HG3 -0.06 0.01 -0.70 -0.04 1.46 0.66 1d2bA9 LYS 118 HD2 -0.04 -0.02 -0.11 -0.04 1.69 1.49 1d2bA9 LYS 118 HD3 -0.03 0.03 -0.08 -0.04 1.68 1.56 1d2bA9 LYS 118 HE2 -0.04 -0.05 -0.13 -0.04 2.99 2.74 1d2bA9 LYS 118 HE3 -0.03 -0.02 -0.07 -0.04 2.99 2.84 1d2bA9 THR 119 H -0.21 0.11 0.20 -0.55 8.28 7.83 1d2bA9 THR 119 HA -0.12 0.15 0.73 -0.75 4.39 4.39 1d2bA9 THR 119 HB -0.71 -0.00 -0.07 -0.04 4.32 3.49 1d2bA9 THR 119 HG23 -0.16 0.01 0.02 -0.04 1.22 1.06 1d2bA9 TYR 120 H -0.33 0.75 0.18 -0.55 8.29 8.35 1d2bA9 TYR 120 HA -0.19 0.09 0.67 -0.75 4.56 4.37 1d2bA9 TYR 120 HB2 -1.40 0.12 -0.02 -0.04 3.06 1.71 1d2bA9 TYR 120 HB3 -0.78 0.00 0.08 -0.04 2.98 2.24 1d2bA9 TYR 120 HD2 -1.14 -0.03 -0.26 -0.04 7.15 5.68 1d2bA9 TYR 120 HE2 -0.13 0.16 -0.04 -0.04 6.85 6.80 1d2bA9 THR 121 H 0.14 0.14 -0.42 -0.55 8.28 7.59 1d2bA9 THR 121 HA 0.35 0.30 0.82 -0.75 4.39 5.10 1d2bA9 THR 121 HB 0.18 0.13 0.04 -0.04 4.32 4.62 1d2bA9 THR 121 HG23 0.30 0.00 -0.13 -0.04 1.22 1.35 1d2bA9 VAL 122 H 0.09 -0.12 -0.18 -0.55 8.24 7.49 1d2bA9 VAL 122 HA 0.05 0.26 0.84 -0.75 4.13 4.53 1d2bA9 VAL 122 HB 0.02 0.02 -0.04 -0.04 2.12 2.08 1d2bA9 VAL 122 HG13 0.02 0.00 0.04 -0.04 0.97 1.00 1d2bA9 VAL 122 HG23 0.04 0.02 -0.21 -0.04 0.95 0.76 1d2bA9 GLY 123 H 0.05 0.06 -0.07 -0.55 8.43 7.93 1d2bA9 GLY 123 HA2 0.03 0.22 0.73 -0.51 4.01 4.49 1d2bA9 GLY 123 HA3 0.02 0.02 0.34 -0.51 4.01 3.88 1d2bA9 CYS 124 H 0.08 0.12 -0.29 -0.55 8.50 7.87 1d2bA9 CYS 124 HA 0.20 -0.08 0.41 -0.75 4.58 4.35 1d2bA9 CYS 124 HB2 -0.03 -0.19 0.20 -0.04 2.97 2.91 1d2bA9 CYS 124 HB3 0.13 0.78 0.26 -0.04 2.97 4.10 1d2bA9 GLU 125 H 0.25 0.21 0.22 -0.55 8.60 8.73 1d2bA9 GLU 125 HA -0.02 0.08 0.89 -0.75 4.29 4.49 1d2bA9 GLU 125 HB2 0.05 -0.07 0.09 -0.04 2.09 2.12 1d2bA9 GLU 125 HB3 0.03 0.04 -0.00 -0.04 1.99 2.02 1d2bA9 GLU 125 HG2 0.13 0.51 0.35 -0.04 2.34 3.29 1d2bA9 GLU 125 HG3 0.14 -0.12 0.17 -0.04 2.34 2.50 1d2bA9 GLU 126 H -0.13 0.12 -0.05 -0.55 8.60 7.99 1d2bA9 GLU 126 HA -0.40 0.07 0.14 -0.75 4.29 3.34 1d2bA9 GLU 126 HB2 -0.01 0.08 0.08 -0.04 2.09 2.20 1d2bA9 GLU 126 HB3 -0.09 -0.12 0.11 -0.04 1.99 1.85 1d2bA9 GLU 126 HG2 0.02 -0.02 0.04 -0.04 2.34 2.35 1d2bA9 GLU 126 HG3 0.07 0.08 0.03 -0.04 2.34 2.48