============================================================================= 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 8.099 13.806 7.231 -99.200 -91.000 PHE 12 1.000 9.074 0.140 5.954 -99.200 -91.000 PHE 23 1.000 -3.998 -1.138 -6.780 -99.200 -91.000 TYR 35 0.840 -14.688 -0.788 5.904 -99.200 -91.000 TYR 38 0.840 -9.165 0.434 -5.311 -99.200 -91.000 TYR 46 0.840 10.433 -4.416 -0.416 -99.200 -91.000 PHE 49 1.000 9.020 -9.613 6.406 -99.200 -91.000 PHE 60 1.000 -8.346 -9.369 -3.277 -99.200 -91.000 TYR 62 0.840 -9.844 -5.627 2.404 -99.200 -91.000 TYR 72 0.840 -4.181 2.630 -3.888 -99.200 -91.000 PHE 73 1.000 -10.201 9.333 -6.731 -99.200 -91.000 HIS 74 0.900 -5.256 1.231 -10.309 -99.200 -91.000 HIS 77 0.900 -5.190 4.696 -17.508 -99.200 -91.000 PHE 83 1.000 0.913 1.583 -8.571 -99.200 -91.000 HIS 95 0.900 -8.267 -1.306 6.647 -99.200 -91.000 PHE 101 1.000 6.352 6.542 0.874 -99.200 -91.000 TRP 105 1.040 10.688 -0.785 -5.493 -99.200 -91.000 TRP6 105 1.020 10.841 -0.590 -3.152 -99.200 -91.000 PHE 116 1.000 10.165 2.671 2.017 -99.200 -91.000 TYR 120 0.840 13.674 4.050 4.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d2bA8 CYS 1 HA 0.01 -0.05 0.13 -0.75 4.58 3.92 1d2bA8 CYS 1 HB2 0.02 -0.10 -0.00 -0.04 2.97 2.86 1d2bA8 CYS 1 HB3 0.01 0.25 0.05 -0.04 2.97 3.24 1d2bA8 THR 2 H -0.03 0.23 -0.00 -0.55 8.28 7.92 1d2bA8 THR 2 HA -0.05 -0.01 0.35 -0.75 4.39 3.92 1d2bA8 THR 2 HB -0.11 -0.01 0.11 -0.04 4.32 4.27 1d2bA8 THR 2 HG23 -0.06 -0.00 0.11 -0.04 1.22 1.23 1d2bA8 CYS 3 H -0.03 0.17 0.30 -0.55 8.50 8.40 1d2bA8 CYS 3 HA -0.02 0.11 0.72 -0.75 4.58 4.64 1d2bA8 CYS 3 HB2 -0.01 -0.09 0.12 -0.04 2.97 2.95 1d2bA8 CYS 3 HB3 -0.00 0.13 0.08 -0.04 2.97 3.13 1d2bA8 VAL 4 H -0.01 0.07 0.12 -0.55 8.24 7.87 1d2bA8 VAL 4 HA -0.05 0.25 0.89 -0.75 4.13 4.47 1d2bA8 VAL 4 HB -0.03 0.02 0.10 -0.04 2.12 2.17 1d2bA8 VAL 4 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.78 1d2bA8 VAL 4 HG23 0.00 0.01 -0.13 -0.04 0.95 0.79 1d2bA8 PRO 5 HA -0.13 0.09 0.22 -0.51 4.44 4.11 1d2bA8 PRO 5 HB2 -0.06 -0.05 0.08 -0.04 2.28 2.21 1d2bA8 PRO 5 HB3 -0.26 0.01 -0.02 -0.04 2.02 1.71 1d2bA8 PRO 5 HG2 -0.11 -0.00 0.06 -0.04 2.03 1.94 1d2bA8 PRO 5 HG3 -0.18 0.07 0.06 -0.04 2.03 1.94 1d2bA8 PRO 5 HD2 -0.06 0.05 0.18 -0.04 3.68 3.80 1d2bA8 PRO 5 HD3 -0.09 0.21 0.19 -0.04 3.65 3.91 1d2bA8 PRO 6 HA 0.13 0.03 0.61 -0.51 4.44 4.71 1d2bA8 PRO 6 HB2 0.12 -0.05 0.01 -0.04 2.28 2.33 1d2bA8 PRO 6 HB3 0.06 0.08 0.11 -0.04 2.02 2.23 1d2bA8 PRO 6 HG2 0.17 -0.17 0.03 -0.04 2.03 2.01 1d2bA8 PRO 6 HG3 0.08 0.52 -0.01 -0.04 2.03 2.58 1d2bA8 PRO 6 HD2 0.00 -0.04 -0.09 -0.04 3.68 3.51 1d2bA8 PRO 6 HD3 -0.00 0.24 -0.16 -0.04 3.65 3.69 1d2bA8 HIS 7 H 0.41 0.15 0.17 -0.55 8.41 8.59 1d2bA8 HIS 7 HA 0.17 0.13 0.37 -0.75 4.63 4.55 1d2bA8 HIS 7 HB2 0.09 -0.00 0.15 -0.04 3.26 3.46 1d2bA8 HIS 7 HB3 0.10 -0.17 0.08 -0.04 3.20 3.17 1d2bA8 HIS 7 HD2 0.04 -0.05 0.04 -0.04 6.97 6.97 1d2bA8 HIS 7 HE1 0.03 0.05 0.04 -0.04 7.75 7.83 1d2bA8 PRO 8 HA 0.26 0.10 0.46 -0.51 4.44 4.75 1d2bA8 PRO 8 HB2 0.08 0.08 0.03 -0.04 2.28 2.43 1d2bA8 PRO 8 HB3 -0.06 0.06 0.11 -0.04 2.02 2.09 1d2bA8 PRO 8 HG2 0.19 0.06 0.16 -0.04 2.03 2.41 1d2bA8 PRO 8 HG3 0.28 0.07 0.09 -0.04 2.03 2.43 1d2bA8 PRO 8 HD2 0.14 0.02 0.26 -0.04 3.68 4.06 1d2bA8 PRO 8 HD3 0.42 0.23 0.11 -0.04 3.65 4.36 1d2bA8 GLN 9 H 0.18 0.02 -0.22 -0.55 8.47 7.91 1d2bA8 GLN 9 HA 0.10 0.07 0.15 -0.75 4.36 3.92 1d2bA8 GLN 9 HB2 0.02 0.02 -0.54 -0.04 2.15 1.61 1d2bA8 GLN 9 HB3 0.12 -0.11 0.09 -0.04 2.02 2.08 1d2bA8 GLN 9 HG2 0.10 0.03 -0.05 -0.04 2.40 2.43 1d2bA8 GLN 9 HG3 0.11 0.04 -0.20 -0.04 2.39 2.30 1d2bA8 GLN 9 HE21 0.02 -0.06 -0.02 -0.04 6.97 6.87 1d2bA8 GLN 9 HE22 0.01 0.09 -0.05 -0.04 7.69 7.70 1d2bA8 THR 10 H 0.18 -0.01 -0.22 -0.55 8.28 7.68 1d2bA8 THR 10 HA 0.10 0.05 0.30 -0.75 4.39 4.07 1d2bA8 THR 10 HB 0.16 0.07 0.08 -0.04 4.32 4.59 1d2bA8 THR 10 HG23 0.08 0.01 -0.16 -0.04 1.22 1.11 1d2bA8 ALA 11 H 0.24 0.86 -0.01 -0.55 8.40 8.94 1d2bA8 ALA 11 HA 0.18 -0.02 0.35 -0.75 4.34 4.10 1d2bA8 ALA 11 HB3 0.33 0.02 0.10 -0.04 1.41 1.83 1d2bA8 PHE 12 H 0.29 0.87 0.05 -0.55 8.34 9.00 1d2bA8 PHE 12 HA 0.12 -0.05 0.40 -0.75 4.62 4.34 1d2bA8 PHE 12 HB2 0.03 -0.05 0.12 -0.04 3.15 3.21 1d2bA8 PHE 12 HB3 0.03 -0.01 0.07 -0.04 3.06 3.11 1d2bA8 PHE 12 HD2 0.21 0.06 -0.36 -0.04 7.28 7.15 1d2bA8 PHE 12 HE2 0.25 -0.13 -0.04 -0.04 7.38 7.41 1d2bA8 PHE 12 HZ 0.15 0.38 0.14 -0.04 7.32 7.96 1d2bA8 CYS 13 H 0.22 0.57 0.10 -0.55 8.50 8.84 1d2bA8 CYS 13 HA 0.02 0.01 0.43 -0.75 4.58 4.29 1d2bA8 CYS 13 HB2 0.09 0.24 0.11 -0.04 2.97 3.38 1d2bA8 CYS 13 HB3 0.05 -0.08 -0.07 -0.04 2.97 2.82 1d2bA8 ASN 14 H 0.07 0.71 -0.02 -0.55 8.53 8.75 1d2bA8 ASN 14 HA 0.02 -0.02 0.46 -0.75 4.76 4.47 1d2bA8 ASN 14 HB2 0.05 -0.07 0.13 -0.04 2.88 2.95 1d2bA8 ASN 14 HB3 0.06 0.00 0.02 -0.04 2.79 2.83 1d2bA8 ASN 14 HD21 0.03 -0.02 0.00 -0.04 7.03 7.00 1d2bA8 ASN 14 HD22 0.02 -0.05 -0.00 -0.04 7.74 7.67 1d2bA8 SER 15 H 0.03 0.50 -0.20 -0.55 8.46 8.25 1d2bA8 SER 15 HA 0.01 -0.15 0.46 -0.75 4.49 4.05 1d2bA8 SER 15 HB2 0.05 0.62 0.19 -0.04 3.95 4.76 1d2bA8 SER 15 HB3 -0.02 -0.10 -0.22 -0.04 3.93 3.55 1d2bA8 ASP 16 H -0.02 -0.02 0.18 -0.55 8.40 8.00 1d2bA8 ASP 16 HA -0.08 0.20 0.62 -0.75 4.63 4.62 1d2bA8 ASP 16 HB2 -0.04 -0.28 0.34 -0.04 2.71 2.69 1d2bA8 ASP 16 HB3 -0.05 -0.01 0.24 -0.04 2.70 2.85 1d2bA8 LEU 17 H -0.06 0.02 -0.44 -0.55 8.37 7.34 1d2bA8 LEU 17 HA -0.10 0.22 0.63 -0.75 4.35 4.34 1d2bA8 LEU 17 HB2 -0.01 -0.02 -0.18 -0.04 1.64 1.39 1d2bA8 LEU 17 HB3 -0.01 -0.12 0.00 -0.04 1.64 1.47 1d2bA8 LEU 17 HG -0.06 0.19 0.18 -0.04 1.64 1.90 1d2bA8 LEU 17 HD13 -0.01 -0.04 -0.08 -0.04 0.93 0.75 1d2bA8 LEU 17 HD23 -0.09 0.04 0.09 -0.04 0.89 0.90 1d2bA8 VAL 18 H -0.10 0.56 0.25 -0.55 8.24 8.39 1d2bA8 VAL 18 HA 0.07 0.71 1.25 -0.75 4.13 5.40 1d2bA8 VAL 18 HB 0.10 -0.03 -0.07 -0.04 2.12 2.07 1d2bA8 VAL 18 HG13 0.45 -0.00 -0.19 -0.04 0.97 1.19 1d2bA8 VAL 18 HG23 -0.24 -0.01 -0.28 -0.04 0.95 0.38 1d2bA8 ILE 19 H 0.05 0.63 0.35 -0.55 8.25 8.73 1d2bA8 ILE 19 HA -0.14 -0.03 0.91 -0.75 4.18 4.15 1d2bA8 ILE 19 HB -0.17 0.16 -0.05 -0.04 1.89 1.79 1d2bA8 ILE 19 HG12 -0.05 0.03 -0.22 -0.04 1.49 1.21 1d2bA8 ILE 19 HG13 -0.03 -0.04 -0.09 -0.04 1.21 1.01 1d2bA8 ILE 19 HG23 -0.11 0.01 -0.12 -0.04 0.93 0.67 1d2bA8 ILE 19 HD13 -0.11 0.01 -0.32 -0.04 0.88 0.42 1d2bA8 ARG 20 H -0.42 0.74 0.42 -0.55 8.46 8.65 1d2bA8 ARG 20 HA -0.09 0.29 1.04 -0.75 4.34 4.83 1d2bA8 ARG 20 HB2 -0.36 -0.04 0.12 -0.04 1.90 1.58 1d2bA8 ARG 20 HB3 -0.67 -0.01 0.15 -0.04 1.80 1.23 1d2bA8 ARG 20 HG2 -1.06 0.08 0.17 -0.04 1.67 0.82 1d2bA8 ARG 20 HG3 -0.51 -0.24 0.27 -0.04 1.67 1.15 1d2bA8 ARG 20 HD2 -0.82 -0.02 0.00 -0.04 3.22 2.33 1d2bA8 ARG 20 HD3 -1.18 0.03 -0.03 -0.04 3.22 2.00 1d2bA8 ALA 21 H 0.04 0.43 0.20 -0.55 8.40 8.52 1d2bA8 ALA 21 HA -0.10 0.05 0.72 -0.75 4.34 4.25 1d2bA8 ALA 21 HB3 -0.15 0.04 -0.35 -0.04 1.41 0.91 1d2bA8 LYS 22 H -0.13 0.78 0.01 -0.55 8.42 8.52 1d2bA8 LYS 22 HA -0.12 0.25 0.84 -0.75 4.32 4.52 1d2bA8 LYS 22 HB2 -0.07 0.09 0.09 -0.04 1.87 1.94 1d2bA8 LYS 22 HB3 -0.07 0.13 -0.04 -0.04 1.79 1.77 1d2bA8 LYS 22 HG2 -0.01 0.23 -0.41 -0.04 1.46 1.23 1d2bA8 LYS 22 HG3 0.01 -0.21 -0.51 -0.04 1.46 0.71 1d2bA8 LYS 22 HD2 -0.01 0.26 0.13 -0.04 1.69 2.02 1d2bA8 LYS 22 HD3 0.02 -0.36 -0.45 -0.04 1.68 0.85 1d2bA8 LYS 22 HE2 -0.03 0.02 -0.07 -0.04 2.99 2.87 1d2bA8 LYS 22 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 1d2bA8 PHE 23 H -0.05 0.30 0.16 -0.55 8.34 8.20 1d2bA8 PHE 23 HA -0.25 0.07 1.01 -0.75 4.62 4.70 1d2bA8 PHE 23 HB2 -0.22 0.04 0.17 -0.04 3.15 3.10 1d2bA8 PHE 23 HB3 -0.52 0.04 0.05 -0.04 3.06 2.60 1d2bA8 PHE 23 HD2 -0.41 0.05 -0.08 -0.04 7.28 6.79 1d2bA8 PHE 23 HE2 -0.13 -0.02 -0.19 -0.04 7.38 6.99 1d2bA8 PHE 23 HZ -1.37 -0.01 -0.22 -0.04 7.32 5.68 1d2bA8 VAL 24 H -0.24 0.28 0.13 -0.55 8.24 7.87 1d2bA8 VAL 24 HA -0.03 0.21 0.79 -0.75 4.13 4.34 1d2bA8 VAL 24 HB -0.08 0.01 0.17 -0.04 2.12 2.18 1d2bA8 VAL 24 HG13 -0.06 0.05 -0.24 -0.04 0.97 0.68 1d2bA8 VAL 24 HG23 -0.19 -0.00 -0.15 -0.04 0.95 0.57 1d2bA8 GLY 25 H -0.04 0.34 0.06 -0.55 8.43 8.24 1d2bA8 GLY 25 HA2 -0.04 0.07 0.44 -0.51 4.01 3.97 1d2bA8 GLY 25 HA3 -0.07 -0.00 0.38 -0.51 4.01 3.81 1d2bA8 THR 26 H -0.04 0.12 0.17 -0.55 8.28 7.98 1d2bA8 THR 26 HA -0.11 0.23 0.87 -0.75 4.39 4.62 1d2bA8 THR 26 HB -0.05 -0.03 0.04 -0.04 4.32 4.25 1d2bA8 THR 26 HG23 -0.06 -0.01 -0.03 -0.04 1.22 1.08 1d2bA8 PRO 27 HA -0.56 0.60 0.84 -0.51 4.44 4.80 1d2bA8 PRO 27 HB2 -0.59 -0.03 -0.08 -0.04 2.28 1.54 1d2bA8 PRO 27 HB3 -2.89 0.02 0.01 -0.04 2.02 -0.88 1d2bA8 PRO 27 HG2 -0.31 -0.00 0.15 -0.04 2.03 1.83 1d2bA8 PRO 27 HG3 -0.47 0.06 0.10 -0.04 2.03 1.68 1d2bA8 PRO 27 HD2 -0.21 0.07 0.24 -0.04 3.68 3.74 1d2bA8 PRO 27 HD3 -0.34 0.18 0.26 -0.04 3.65 3.70 1d2bA8 GLU 28 H -0.19 0.62 0.39 -0.55 8.60 8.87 1d2bA8 GLU 28 HA -0.11 0.11 0.73 -0.75 4.29 4.28 1d2bA8 GLU 28 HB2 -0.11 0.05 0.18 -0.04 2.09 2.17 1d2bA8 GLU 28 HB3 -0.09 -0.04 0.08 -0.04 1.99 1.90 1d2bA8 GLU 28 HG2 -0.07 0.01 0.01 -0.04 2.34 2.25 1d2bA8 GLU 28 HG3 -0.08 0.03 -0.03 -0.04 2.34 2.22 1d2bA8 VAL 29 H -0.08 0.24 0.13 -0.55 8.24 7.98 1d2bA8 VAL 29 HA -0.05 0.17 0.92 -0.75 4.13 4.42 1d2bA8 VAL 29 HB -0.04 -0.02 0.16 -0.04 2.12 2.17 1d2bA8 VAL 29 HG13 -0.01 0.04 -0.14 -0.04 0.97 0.81 1d2bA8 VAL 29 HG23 -0.07 0.02 -0.16 -0.04 0.95 0.71 1d2bA8 ASN 30 H -0.07 0.28 0.15 -0.55 8.53 8.34 1d2bA8 ASN 30 HA -0.05 0.11 0.50 -0.75 4.76 4.57 1d2bA8 ASN 30 HB2 -0.09 0.12 0.09 -0.04 2.88 2.96 1d2bA8 ASN 30 HB3 -0.12 -0.13 -0.04 -0.04 2.79 2.46 1d2bA8 ASN 30 HD21 -0.04 0.04 -0.00 -0.04 7.03 6.99 1d2bA8 ASN 30 HD22 -0.05 0.03 -0.02 -0.04 7.74 7.67 1d2bA8 GLN 31 H -0.04 0.16 0.17 -0.55 8.47 8.21 1d2bA8 GLN 31 HA -0.03 0.19 0.59 -0.75 4.36 4.35 1d2bA8 GLN 31 HB2 -0.02 -0.01 0.02 -0.04 2.15 2.10 1d2bA8 GLN 31 HB3 -0.02 0.03 0.13 -0.04 2.02 2.12 1d2bA8 GLN 31 HG2 -0.03 -0.02 0.08 -0.04 2.40 2.39 1d2bA8 GLN 31 HG3 -0.02 0.01 0.04 -0.04 2.39 2.38 1d2bA8 GLN 31 HE21 -0.02 0.05 -0.26 -0.04 6.97 6.70 1d2bA8 GLN 31 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 1d2bA8 THR 32 H -0.06 -0.02 -0.32 -0.55 8.28 7.34 1d2bA8 THR 32 HA -0.04 0.22 0.68 -0.75 4.39 4.50 1d2bA8 THR 32 HB -0.04 -0.09 -0.05 -0.04 4.32 4.10 1d2bA8 THR 32 HG23 -0.03 0.01 0.13 -0.04 1.22 1.29 1d2bA8 THR 33 H -0.12 0.16 -0.11 -0.55 8.28 7.65 1d2bA8 THR 33 HA -0.34 0.26 0.94 -0.75 4.39 4.50 1d2bA8 THR 33 HB -0.38 0.03 0.06 -0.04 4.32 3.99 1d2bA8 THR 33 HG23 -0.15 -0.08 0.17 -0.04 1.22 1.12 1d2bA8 LEU 34 H -0.14 0.15 0.16 -0.55 8.37 7.98 1d2bA8 LEU 34 HA 0.03 0.27 0.40 -0.75 4.35 4.30 1d2bA8 LEU 34 HB2 0.09 0.63 0.41 -0.04 1.64 2.73 1d2bA8 LEU 34 HB3 0.25 -0.07 0.15 -0.04 1.64 1.92 1d2bA8 LEU 34 HG 0.03 -0.03 -0.16 -0.04 1.64 1.44 1d2bA8 LEU 34 HD13 0.10 0.01 -0.04 -0.04 0.93 0.96 1d2bA8 LEU 34 HD23 0.07 0.01 0.03 -0.04 0.89 0.95 1d2bA8 TYR 35 H -0.44 0.07 -0.39 -0.55 8.29 6.98 1d2bA8 TYR 35 HA 0.07 -0.03 0.91 -0.75 4.56 4.76 1d2bA8 TYR 35 HB2 0.06 0.16 -0.15 -0.04 3.06 3.08 1d2bA8 TYR 35 HB3 0.09 -0.05 -0.43 -0.04 2.98 2.55 1d2bA8 TYR 35 HD2 0.12 -0.01 -0.35 -0.04 7.15 6.87 1d2bA8 TYR 35 HE2 0.10 -0.00 -0.04 -0.04 6.85 6.87 1d2bA8 GLN 36 H 0.20 1.07 0.36 -0.55 8.47 9.56 1d2bA8 GLN 36 HA 0.01 0.26 1.02 -0.75 4.36 4.89 1d2bA8 GLN 36 HB2 0.17 -0.00 -0.09 -0.04 2.15 2.18 1d2bA8 GLN 36 HB3 0.01 -0.05 -0.06 -0.04 2.02 1.87 1d2bA8 GLN 36 HG2 -0.01 -0.05 -0.13 -0.04 2.40 2.17 1d2bA8 GLN 36 HG3 0.04 -0.09 -0.62 -0.04 2.39 1.68 1d2bA8 GLN 36 HE21 0.00 0.02 -0.19 -0.04 6.97 6.76 1d2bA8 GLN 36 HE22 0.07 0.01 -0.12 -0.04 7.69 7.61 1d2bA8 ARG 37 H -0.08 0.29 0.28 -0.55 8.46 8.40 1d2bA8 ARG 37 HA -0.17 0.50 0.98 -0.75 4.34 4.90 1d2bA8 ARG 37 HB2 -0.93 0.01 -0.03 -0.04 1.90 0.92 1d2bA8 ARG 37 HB3 -0.45 0.01 -0.25 -0.04 1.80 1.07 1d2bA8 ARG 37 HG2 -0.18 -0.05 0.05 -0.04 1.67 1.45 1d2bA8 ARG 37 HG3 -0.13 0.02 -0.34 -0.04 1.67 1.18 1d2bA8 ARG 37 HD2 -0.36 -0.00 -0.11 -0.04 3.22 2.70 1d2bA8 ARG 37 HD3 -0.53 0.02 -0.11 -0.04 3.22 2.56 1d2bA8 TYR 38 H 0.03 0.36 0.26 -0.55 8.29 8.39 1d2bA8 TYR 38 HA -0.02 0.21 0.64 -0.75 4.56 4.64 1d2bA8 TYR 38 HB2 -0.05 -0.05 -0.05 -0.04 3.06 2.87 1d2bA8 TYR 38 HB3 0.12 0.12 -0.12 -0.04 2.98 3.06 1d2bA8 TYR 38 HD2 0.03 -0.00 -0.24 -0.04 7.15 6.89 1d2bA8 TYR 38 HE2 0.03 -0.04 -0.05 -0.04 6.85 6.75 1d2bA8 GLU 39 H -0.04 0.19 -0.07 -0.55 8.60 8.13 1d2bA8 GLU 39 HA -0.92 0.29 0.96 -0.75 4.29 3.86 1d2bA8 GLU 39 HB2 0.03 -0.00 0.00 -0.04 2.09 2.08 1d2bA8 GLU 39 HB3 -0.18 -0.10 -0.09 -0.04 1.99 1.57 1d2bA8 GLU 39 HG2 -0.46 0.00 -0.16 -0.04 2.34 1.68 1d2bA8 GLU 39 HG3 -1.47 0.07 0.06 -0.04 2.34 0.96 1d2bA8 ILE 40 H -0.71 0.70 0.24 -0.55 8.25 7.94 1d2bA8 ILE 40 HA -0.51 -0.28 1.05 -0.75 4.18 3.69 1d2bA8 ILE 40 HB -0.56 0.10 -0.34 -0.04 1.89 1.04 1d2bA8 ILE 40 HG12 -0.42 0.00 -0.15 -0.04 1.49 0.88 1d2bA8 ILE 40 HG13 -0.44 -0.00 -0.40 -0.04 1.21 0.32 1d2bA8 ILE 40 HG23 -1.95 0.02 -0.34 -0.04 0.93 -1.38 1d2bA8 ILE 40 HD13 -0.52 0.06 -0.51 -0.04 0.88 -0.13 1d2bA8 LYS 41 H -0.26 0.21 0.05 -0.55 8.42 7.87 1d2bA8 LYS 41 HA -0.17 0.07 0.51 -0.75 4.32 3.96 1d2bA8 LYS 41 HB2 -0.12 0.00 -0.05 -0.04 1.87 1.67 1d2bA8 LYS 41 HB3 -0.10 -0.04 0.14 -0.04 1.79 1.75 1d2bA8 LYS 41 HG2 -0.10 -0.01 -0.01 -0.04 1.46 1.29 1d2bA8 LYS 41 HG3 -0.07 0.00 -0.02 -0.04 1.46 1.34 1d2bA8 LYS 41 HD2 -0.10 0.10 -0.03 -0.04 1.69 1.61 1d2bA8 LYS 41 HD3 -0.07 -0.03 -0.01 -0.04 1.68 1.53 1d2bA8 LYS 41 HE2 -0.06 0.03 -0.04 -0.04 2.99 2.89 1d2bA8 LYS 41 HE3 -0.05 -0.04 -0.03 -0.04 2.99 2.83 1d2bA8 MET 42 H -0.19 0.41 0.36 -0.55 8.47 8.49 1d2bA8 MET 42 HA -0.16 -0.09 0.42 -0.75 4.52 3.93 1d2bA8 MET 42 HB2 -0.16 0.18 0.14 -0.04 2.15 2.27 1d2bA8 MET 42 HB3 -0.12 -0.07 0.11 -0.04 2.03 1.91 1d2bA8 MET 42 HG2 -0.14 0.03 -0.14 -0.04 2.63 2.34 1d2bA8 MET 42 HG3 -0.11 0.01 -0.07 -0.04 2.56 2.34 1d2bA8 MET 42 HE3 -0.07 0.03 0.04 -0.04 2.10 2.05 1d2bA8 THR 43 H -0.15 0.45 0.55 -0.55 8.28 8.59 1d2bA8 THR 43 HA -0.10 0.15 0.78 -0.75 4.39 4.46 1d2bA8 THR 43 HB -0.12 -0.03 0.03 -0.04 4.32 4.16 1d2bA8 THR 43 HG23 -0.07 -0.00 -0.10 -0.04 1.22 1.01 1d2bA8 LYS 44 H -0.27 0.51 0.34 -0.55 8.42 8.45 1d2bA8 LYS 44 HA -0.16 0.15 0.67 -0.75 4.32 4.22 1d2bA8 LYS 44 HB2 -0.47 -0.07 0.01 -0.04 1.87 1.29 1d2bA8 LYS 44 HB3 -0.23 0.07 0.08 -0.04 1.79 1.67 1d2bA8 LYS 44 HG2 -0.12 0.44 -0.19 -0.04 1.46 1.55 1d2bA8 LYS 44 HG3 -0.17 -0.09 -0.22 -0.04 1.46 0.94 1d2bA8 LYS 44 HD2 -0.05 -0.04 -0.02 -0.04 1.69 1.54 1d2bA8 LYS 44 HD3 -0.07 0.01 0.02 -0.04 1.68 1.60 1d2bA8 LYS 44 HE2 -0.05 0.03 0.12 -0.04 2.99 3.05 1d2bA8 LYS 44 HE3 -0.04 0.01 0.04 -0.04 2.99 2.96 1d2bA8 MET 45 H -0.14 0.20 0.17 -0.55 8.47 8.16 1d2bA8 MET 45 HA -0.22 0.06 0.90 -0.75 4.52 4.51 1d2bA8 MET 45 HB2 -0.19 -0.01 -0.04 -0.04 2.15 1.86 1d2bA8 MET 45 HB3 -0.12 0.02 -0.01 -0.04 2.03 1.88 1d2bA8 MET 45 HG2 0.03 0.05 0.03 -0.04 2.63 2.70 1d2bA8 MET 45 HG3 -0.08 -0.10 -0.15 -0.04 2.56 2.19 1d2bA8 MET 45 HE3 0.05 0.01 0.12 -0.04 2.10 2.24 1d2bA8 TYR 46 H -0.05 0.66 0.55 -0.55 8.29 8.90 1d2bA8 TYR 46 HA 0.10 0.17 0.89 -0.75 4.56 4.98 1d2bA8 TYR 46 HB2 0.13 -0.07 -0.07 -0.04 3.06 3.00 1d2bA8 TYR 46 HB3 0.35 0.26 0.26 -0.04 2.98 3.81 1d2bA8 TYR 46 HD2 -0.05 0.02 -0.01 -0.04 7.15 7.06 1d2bA8 TYR 46 HE2 -1.22 -0.03 -0.04 -0.04 6.85 5.52 1d2bA8 LYS 47 H -0.28 0.02 -0.06 -0.55 8.42 7.54 1d2bA8 LYS 47 HA -0.37 -0.06 0.42 -0.75 4.32 3.55 1d2bA8 LYS 47 HB2 -0.24 0.25 -0.20 -0.04 1.87 1.64 1d2bA8 LYS 47 HB3 -0.27 -0.15 0.05 -0.04 1.79 1.38 1d2bA8 LYS 47 HG2 -0.23 -0.04 0.14 -0.04 1.46 1.29 1d2bA8 LYS 47 HG3 -0.75 0.15 0.00 -0.04 1.46 0.82 1d2bA8 LYS 47 HD2 -0.21 -0.04 -0.43 -0.04 1.69 0.97 1d2bA8 LYS 47 HD3 -0.15 -0.16 -0.01 -0.04 1.68 1.32 1d2bA8 LYS 47 HE2 -0.23 0.01 0.01 -0.04 2.99 2.74 1d2bA8 LYS 47 HE3 -0.22 0.37 0.04 -0.04 2.99 3.15 1d2bA8 GLY 48 H -0.54 -0.05 0.18 -0.55 8.43 7.47 1d2bA8 GLY 48 HA2 -0.15 0.21 0.32 -0.51 4.01 3.89 1d2bA8 GLY 48 HA3 -0.20 0.19 0.65 -0.51 4.01 4.15 1d2bA8 PHE 49 H -0.79 -0.03 0.11 -0.55 8.34 7.08 1d2bA8 PHE 49 HA 0.00 -0.00 0.03 -0.75 4.62 3.90 1d2bA8 PHE 49 HB2 0.01 -0.03 0.07 -0.04 3.15 3.17 1d2bA8 PHE 49 HB3 0.01 0.14 0.02 -0.04 3.06 3.20 1d2bA8 PHE 49 HD2 0.03 -0.01 0.02 -0.04 7.28 7.28 1d2bA8 PHE 49 HE2 0.07 0.09 -0.04 -0.04 7.38 7.46 1d2bA8 PHE 49 HZ 0.13 0.15 -0.02 -0.04 7.32 7.54 1d2bA8 GLN 50 H 0.13 0.02 -0.17 -0.55 8.47 7.90 1d2bA8 GLN 50 HA 0.07 0.09 0.31 -0.75 4.36 4.07 1d2bA8 GLN 50 HB2 0.03 0.04 0.05 -0.04 2.15 2.23 1d2bA8 GLN 50 HB3 0.06 -0.04 0.08 -0.04 2.02 2.08 1d2bA8 GLN 50 HG2 -0.00 -0.09 -0.10 -0.04 2.40 2.17 1d2bA8 GLN 50 HG3 0.00 0.04 -0.10 -0.04 2.39 2.29 1d2bA8 GLN 50 HE21 0.02 0.04 -0.00 -0.04 6.97 6.98 1d2bA8 GLN 50 HE22 0.03 0.01 0.00 -0.04 7.69 7.69 1d2bA8 ALA 51 H -0.00 0.02 -0.60 -0.55 8.40 7.27 1d2bA8 ALA 51 HA -0.01 0.03 0.52 -0.75 4.34 4.13 1d2bA8 ALA 51 HB3 -0.03 -0.02 0.11 -0.04 1.41 1.42 1d2bA8 LEU 52 H 0.01 0.52 -0.02 -0.55 8.37 8.33 1d2bA8 LEU 52 HA 0.02 0.19 0.79 -0.75 4.35 4.60 1d2bA8 LEU 52 HB2 0.02 -0.27 0.13 -0.04 1.64 1.47 1d2bA8 LEU 52 HB3 0.00 0.15 -0.04 -0.04 1.64 1.71 1d2bA8 LEU 52 HG -0.02 0.23 -0.16 -0.04 1.64 1.65 1d2bA8 LEU 52 HD13 -0.01 -0.03 -0.15 -0.04 0.93 0.70 1d2bA8 LEU 52 HD23 -0.04 0.04 -0.12 -0.04 0.89 0.74 1d2bA8 GLY 53 H 0.07 -0.00 0.03 -0.55 8.43 7.97 1d2bA8 GLY 53 HA2 0.35 -0.05 0.25 -0.51 4.01 4.05 1d2bA8 GLY 53 HA3 0.17 0.31 0.95 -0.51 4.01 4.94 1d2bA8 ASP 54 H 0.05 -0.09 -0.08 -0.55 8.40 7.74 1d2bA8 ASP 54 HA 0.03 0.22 0.58 -0.75 4.63 4.71 1d2bA8 ASP 54 HB2 0.02 0.11 0.03 -0.04 2.71 2.83 1d2bA8 ASP 54 HB3 0.02 -0.21 0.14 -0.04 2.70 2.61 1d2bA8 ALA 55 H 0.01 -0.05 0.07 -0.55 8.40 7.89 1d2bA8 ALA 55 HA 0.01 0.23 0.72 -0.75 4.34 4.54 1d2bA8 ALA 55 HB3 -0.00 0.03 -0.06 -0.04 1.41 1.34 1d2bA8 ALA 56 H -0.00 0.07 0.10 -0.55 8.40 8.02 1d2bA8 ALA 56 HA -0.04 0.24 0.88 -0.75 4.34 4.67 1d2bA8 ALA 56 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 1d2bA8 ASP 57 H -0.02 0.23 -0.14 -0.55 8.40 7.92 1d2bA8 ASP 57 HA 0.01 0.29 0.93 -0.75 4.63 5.10 1d2bA8 ASP 57 HB2 -0.00 -0.21 -0.02 -0.04 2.71 2.44 1d2bA8 ASP 57 HB3 -0.01 0.10 0.11 -0.04 2.70 2.86 1d2bA8 ILE 58 H -0.03 0.09 -0.32 -0.55 8.25 7.45 1d2bA8 ILE 58 HA 0.02 0.18 0.67 -0.75 4.18 4.29 1d2bA8 ILE 58 HB -0.07 -0.02 0.09 -0.04 1.89 1.85 1d2bA8 ILE 58 HG12 -0.05 0.11 -0.15 -0.04 1.49 1.36 1d2bA8 ILE 58 HG13 -0.03 -0.06 -1.29 -0.04 1.21 -0.22 1d2bA8 ILE 58 HG23 -0.02 0.02 -0.10 -0.04 0.93 0.79 1d2bA8 ILE 58 HD13 -0.09 -0.02 -0.17 -0.04 0.88 0.57 1d2bA8 ARG 59 H 0.10 0.18 0.02 -0.55 8.46 8.20 1d2bA8 ARG 59 HA -0.21 0.30 1.03 -0.75 4.34 4.70 1d2bA8 ARG 59 HB2 0.06 0.02 0.01 -0.04 1.90 1.94 1d2bA8 ARG 59 HB3 -0.28 0.05 0.19 -0.04 1.80 1.72 1d2bA8 ARG 59 HG2 -0.06 0.02 -0.20 -0.04 1.67 1.38 1d2bA8 ARG 59 HG3 0.04 -0.06 -0.17 -0.04 1.67 1.44 1d2bA8 ARG 59 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 1d2bA8 ARG 59 HD3 0.01 0.04 -0.02 -0.04 3.22 3.21 1d2bA8 PHE 60 H 0.18 0.12 0.06 -0.55 8.34 8.14 1d2bA8 PHE 60 HA -0.14 0.32 0.79 -0.75 4.62 4.83 1d2bA8 PHE 60 HB2 0.18 -0.06 0.00 -0.04 3.15 3.23 1d2bA8 PHE 60 HB3 -0.21 0.02 -0.00 -0.04 3.06 2.82 1d2bA8 PHE 60 HD2 -0.07 -0.06 -0.33 -0.04 7.28 6.78 1d2bA8 PHE 60 HE2 -0.05 -0.02 -0.08 -0.04 7.38 7.19 1d2bA8 PHE 60 HZ -0.05 -0.00 -0.04 -0.04 7.32 7.19 1d2bA8 VAL 61 H -0.04 0.49 0.16 -0.55 8.24 8.31 1d2bA8 VAL 61 HA 0.13 0.15 0.75 -0.75 4.13 4.41 1d2bA8 VAL 61 HB -0.08 0.05 -0.23 -0.04 2.12 1.82 1d2bA8 VAL 61 HG13 -0.28 0.02 -0.40 -0.04 0.97 0.27 1d2bA8 VAL 61 HG23 -0.21 -0.04 -0.13 -0.04 0.95 0.53 1d2bA8 TYR 62 H 0.29 0.46 -0.04 -0.55 8.29 8.46 1d2bA8 TYR 62 HA -0.02 0.39 1.15 -0.75 4.56 5.32 1d2bA8 TYR 62 HB2 -0.61 0.29 0.23 -0.04 3.06 2.93 1d2bA8 TYR 62 HB3 -0.29 -0.04 0.02 -0.04 2.98 2.63 1d2bA8 TYR 62 HD2 0.04 -0.00 -0.14 -0.04 7.15 7.01 1d2bA8 TYR 62 HE2 0.05 -0.01 -0.12 -0.04 6.85 6.73 1d2bA8 THR 63 H 0.07 0.34 0.16 -0.55 8.28 8.30 1d2bA8 THR 63 HA 0.05 0.20 1.00 -0.75 4.39 4.89 1d2bA8 THR 63 HB 0.12 0.00 -0.12 -0.04 4.32 4.29 1d2bA8 THR 63 HG23 0.18 -0.07 -0.34 -0.04 1.22 0.94 1d2bA8 PRO 64 HA 0.31 0.11 0.75 -0.51 4.44 5.10 1d2bA8 PRO 64 HB2 0.14 -0.17 0.09 -0.04 2.28 2.30 1d2bA8 PRO 64 HB3 0.18 0.15 0.14 -0.04 2.02 2.44 1d2bA8 PRO 64 HG2 0.13 -0.01 0.11 -0.04 2.03 2.22 1d2bA8 PRO 64 HG3 0.16 0.08 0.09 -0.04 2.03 2.32 1d2bA8 PRO 64 HD2 0.14 0.00 0.34 -0.04 3.68 4.12 1d2bA8 PRO 64 HD3 0.15 0.21 0.31 -0.04 3.65 4.27 1d2bA8 ALA 65 H 0.16 0.57 -1.50 -0.55 8.40 7.08 1d2bA8 ALA 65 HA 0.10 0.12 0.64 -0.75 4.34 4.44 1d2bA8 ALA 65 HB3 0.02 -0.04 -0.24 -0.04 1.41 1.11 1d2bA8 MET 66 H 0.09 0.30 0.04 -0.55 8.47 8.36 1d2bA8 MET 66 HA 0.05 0.20 0.68 -0.75 4.52 4.69 1d2bA8 MET 66 HB2 0.08 0.03 -0.28 -0.04 2.15 1.93 1d2bA8 MET 66 HB3 0.06 -0.11 -0.13 -0.04 2.03 1.81 1d2bA8 MET 66 HG2 0.04 -0.08 0.05 -0.04 2.63 2.60 1d2bA8 MET 66 HG3 0.05 0.12 0.12 -0.04 2.56 2.81 1d2bA8 MET 66 HE3 0.04 0.00 -0.05 -0.04 2.10 2.05 1d2bA8 GLU 67 H 0.04 0.15 0.11 -0.55 8.60 8.37 1d2bA8 GLU 67 HA 0.06 0.15 0.48 -0.75 4.29 4.22 1d2bA8 GLU 67 HB2 0.03 -0.06 0.16 -0.04 2.09 2.18 1d2bA8 GLU 67 HB3 0.04 0.07 0.01 -0.04 1.99 2.07 1d2bA8 GLU 67 HG2 0.03 0.04 0.03 -0.04 2.34 2.39 1d2bA8 GLU 67 HG3 0.03 0.01 0.00 -0.04 2.34 2.34 1d2bA8 SER 68 H 0.04 0.03 -0.04 -0.55 8.46 7.95 1d2bA8 SER 68 HA 0.04 0.28 0.80 -0.75 4.49 4.85 1d2bA8 SER 68 HB2 0.03 -0.04 0.08 -0.04 3.95 3.97 1d2bA8 SER 68 HB3 0.01 0.07 0.18 -0.04 3.93 4.15 1d2bA8 VAL 69 H 0.08 0.13 -0.79 -0.55 8.24 7.11 1d2bA8 VAL 69 HA 0.06 0.14 0.50 -0.75 4.13 4.07 1d2bA8 VAL 69 HB 0.09 -0.13 -0.12 -0.04 2.12 1.91 1d2bA8 VAL 69 HG13 0.14 0.20 -0.33 -0.04 0.97 0.94 1d2bA8 VAL 69 HG23 0.10 0.02 0.01 -0.04 0.95 1.04 1d2bA8 CYS 70 H 0.09 0.06 0.10 -0.55 8.50 8.21 1d2bA8 CYS 70 HA 0.07 0.26 0.72 -0.75 4.58 4.87 1d2bA8 CYS 70 HB2 0.08 -0.06 0.20 -0.04 2.97 3.15 1d2bA8 CYS 70 HB3 0.04 -0.05 0.04 -0.04 2.97 2.95 1d2bA8 GLY 71 H 0.13 0.04 0.17 -0.55 8.43 8.23 1d2bA8 GLY 71 HA2 0.17 0.07 0.30 -0.51 4.01 4.04 1d2bA8 GLY 71 HA3 0.20 0.08 0.35 -0.51 4.01 4.13 1d2bA8 TYR 72 H 0.23 0.21 0.04 -0.55 8.29 8.21 1d2bA8 TYR 72 HA 0.02 0.07 0.29 -0.75 4.56 4.18 1d2bA8 TYR 72 HB2 -0.14 0.11 -0.53 -0.04 3.06 2.46 1d2bA8 TYR 72 HB3 -0.75 -0.04 -0.06 -0.04 2.98 2.09 1d2bA8 TYR 72 HD2 -0.29 -0.03 -0.23 -0.04 7.15 6.56 1d2bA8 TYR 72 HE2 -0.24 -0.01 -0.17 -0.04 6.85 6.39 1d2bA8 PHE 73 H 0.19 0.21 -0.00 -0.55 8.34 8.19 1d2bA8 PHE 73 HA 0.06 0.06 0.48 -0.75 4.62 4.47 1d2bA8 PHE 73 HB2 -0.08 0.02 0.19 -0.04 3.15 3.23 1d2bA8 PHE 73 HB3 -0.07 -0.02 0.07 -0.04 3.06 3.00 1d2bA8 PHE 73 HD2 0.00 0.03 0.01 -0.04 7.28 7.28 1d2bA8 PHE 73 HE2 0.02 0.03 -0.02 -0.04 7.38 7.38 1d2bA8 PHE 73 HZ 0.02 0.01 0.00 -0.04 7.32 7.31 1d2bA8 HIS 74 H 0.12 0.32 0.30 -0.55 8.41 8.61 1d2bA8 HIS 74 HA -0.11 0.12 0.81 -0.75 4.63 4.70 1d2bA8 HIS 74 HB2 -0.32 0.03 -0.04 -0.04 3.26 2.89 1d2bA8 HIS 74 HB3 0.05 0.06 0.19 -0.04 3.20 3.45 1d2bA8 HIS 74 HD2 -0.88 0.01 -0.04 -0.04 6.97 6.01 1d2bA8 HIS 74 HE1 -0.05 0.05 -0.18 -0.04 7.75 7.54 1d2bA8 ARG 75 H -0.20 0.31 0.05 -0.55 8.46 8.06 1d2bA8 ARG 75 HA -0.32 0.23 0.80 -0.75 4.34 4.29 1d2bA8 ARG 75 HB2 -0.14 -0.02 0.19 -0.04 1.90 1.89 1d2bA8 ARG 75 HB3 -0.04 0.03 -0.06 -0.04 1.80 1.69 1d2bA8 ARG 75 HG2 -0.10 0.01 -0.00 -0.04 1.67 1.53 1d2bA8 ARG 75 HG3 -0.05 -0.02 0.00 -0.04 1.67 1.56 1d2bA8 ARG 75 HD2 0.11 -0.04 -0.15 -0.04 3.22 3.09 1d2bA8 ARG 75 HD3 -0.00 0.08 -0.00 -0.04 3.22 3.25 1d2bA8 SER 76 H -0.86 0.13 -0.32 -0.55 8.46 6.87 1d2bA8 SER 76 HA -0.13 0.14 0.80 -0.75 4.49 4.54 1d2bA8 SER 76 HB2 -0.02 -0.01 0.11 -0.04 3.95 3.99 1d2bA8 SER 76 HB3 0.10 0.10 0.14 -0.04 3.93 4.23 1d2bA8 HIS 77 H -0.43 0.35 -0.04 -0.55 8.41 7.74 1d2bA8 HIS 77 HA 0.02 0.08 0.24 -0.75 4.63 4.21 1d2bA8 HIS 77 HB2 0.01 -0.04 0.01 -0.04 3.26 3.21 1d2bA8 HIS 77 HB3 0.01 0.00 0.05 -0.04 3.20 3.22 1d2bA8 HIS 77 HD2 0.01 -0.00 0.00 -0.04 6.97 6.93 1d2bA8 HIS 77 HE1 -0.01 0.00 0.07 -0.04 7.75 7.77 1d2bA8 ASN 78 H 0.10 -0.01 -0.56 -0.55 8.53 7.51 1d2bA8 ASN 78 HA 0.08 -0.00 0.44 -0.75 4.76 4.53 1d2bA8 ASN 78 HB2 0.10 0.01 0.07 -0.04 2.88 3.01 1d2bA8 ASN 78 HB3 0.12 0.04 0.12 -0.04 2.79 3.02 1d2bA8 ASN 78 HD21 0.07 0.02 -0.01 -0.04 7.03 7.07 1d2bA8 ASN 78 HD22 0.06 0.03 -0.04 -0.04 7.74 7.75 1d2bA8 ARG 79 H 0.06 0.20 0.34 -0.55 8.46 8.50 1d2bA8 ARG 79 HA 0.04 0.25 0.67 -0.75 4.34 4.55 1d2bA8 ARG 79 HB2 0.01 -0.00 0.15 -0.04 1.90 2.03 1d2bA8 ARG 79 HB3 0.05 0.10 0.18 -0.04 1.80 2.08 1d2bA8 ARG 79 HG2 0.04 0.04 0.12 -0.04 1.67 1.83 1d2bA8 ARG 79 HG3 0.04 -0.16 0.15 -0.04 1.67 1.65 1d2bA8 ARG 79 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.15 1d2bA8 ARG 79 HD3 0.01 0.00 -0.13 -0.04 3.22 3.06 1d2bA8 SER 80 H 0.05 0.01 -0.16 -0.55 8.46 7.81 1d2bA8 SER 80 HA 0.02 0.19 0.56 -0.75 4.49 4.51 1d2bA8 SER 80 HB2 0.04 0.02 0.12 -0.04 3.95 4.08 1d2bA8 SER 80 HB3 0.03 0.02 0.04 -0.04 3.93 3.97 1d2bA8 GLU 81 H 0.06 0.22 -0.67 -0.55 8.60 7.67 1d2bA8 GLU 81 HA 0.13 0.10 0.78 -0.75 4.29 4.54 1d2bA8 GLU 81 HB2 0.15 -0.11 0.03 -0.04 2.09 2.12 1d2bA8 GLU 81 HB3 0.32 0.06 0.04 -0.04 1.99 2.38 1d2bA8 GLU 81 HG2 0.15 -0.01 0.03 -0.04 2.34 2.47 1d2bA8 GLU 81 HG3 0.17 -0.04 -0.01 -0.04 2.34 2.42 1d2bA8 GLU 82 H 0.16 0.12 0.13 -0.55 8.60 8.47 1d2bA8 GLU 82 HA 0.13 0.08 0.27 -0.75 4.29 4.02 1d2bA8 GLU 82 HB2 0.16 -0.02 0.14 -0.04 2.09 2.32 1d2bA8 GLU 82 HB3 0.16 -0.03 -0.06 -0.04 1.99 2.02 1d2bA8 GLU 82 HG2 -0.03 -0.02 -0.05 -0.04 2.34 2.21 1d2bA8 GLU 82 HG3 0.03 0.06 -0.08 -0.04 2.34 2.30 1d2bA8 PHE 83 H 0.27 0.53 0.26 -0.55 8.34 8.84 1d2bA8 PHE 83 HA 0.17 0.02 0.94 -0.75 4.62 5.00 1d2bA8 PHE 83 HB2 0.19 0.46 0.15 -0.04 3.15 3.90 1d2bA8 PHE 83 HB3 0.22 -0.01 -0.06 -0.04 3.06 3.17 1d2bA8 PHE 83 HD2 0.29 0.01 -0.52 -0.04 7.28 7.02 1d2bA8 PHE 83 HE2 0.09 -0.03 -0.08 -0.04 7.38 7.32 1d2bA8 PHE 83 HZ -0.02 -0.08 0.00 -0.04 7.32 7.18 1d2bA8 LEU 84 H 0.20 0.29 0.11 -0.55 8.37 8.42 1d2bA8 LEU 84 HA 0.20 0.13 0.92 -0.75 4.35 4.85 1d2bA8 LEU 84 HB2 0.46 -0.16 -0.03 -0.04 1.64 1.87 1d2bA8 LEU 84 HB3 0.21 0.28 0.20 -0.04 1.64 2.29 1d2bA8 LEU 84 HG 0.08 -0.03 -0.09 -0.04 1.64 1.55 1d2bA8 LEU 84 HD13 0.10 -0.03 -0.26 -0.04 0.93 0.71 1d2bA8 LEU 84 HD23 0.21 -0.02 -0.06 -0.04 0.89 0.98 1d2bA8 ILE 85 H 0.14 0.42 0.18 -0.55 8.25 8.43 1d2bA8 ILE 85 HA 0.25 0.19 1.06 -0.75 4.18 4.92 1d2bA8 ILE 85 HB 0.08 0.05 0.12 -0.04 1.89 2.10 1d2bA8 ILE 85 HG12 0.32 0.04 -0.22 -0.04 1.49 1.59 1d2bA8 ILE 85 HG13 0.28 -0.14 -0.73 -0.04 1.21 0.58 1d2bA8 ILE 85 HG23 0.11 0.01 -0.31 -0.04 0.93 0.70 1d2bA8 ILE 85 HD13 0.02 -0.03 -0.32 -0.04 0.88 0.52 1d2bA8 ALA 86 H 0.26 0.47 0.26 -0.55 8.40 8.83 1d2bA8 ALA 86 HA 0.15 0.08 0.88 -0.75 4.34 4.70 1d2bA8 ALA 86 HB3 0.26 -0.04 0.08 -0.04 1.41 1.67 1d2bA8 GLY 87 H 0.07 0.90 0.43 -0.55 8.43 9.28 1d2bA8 GLY 87 HA2 0.11 -0.06 0.74 -0.51 4.01 4.29 1d2bA8 GLY 87 HA3 0.11 0.05 0.40 -0.51 4.01 4.05 1d2bA8 LYS 88 H 0.07 0.17 0.24 -0.55 8.42 8.34 1d2bA8 LYS 88 HA -0.01 -0.25 0.69 -0.75 4.32 4.00 1d2bA8 LYS 88 HB2 0.02 0.04 0.18 -0.04 1.87 2.07 1d2bA8 LYS 88 HB3 -0.02 0.09 0.04 -0.04 1.79 1.85 1d2bA8 LYS 88 HG2 -0.03 -0.10 0.28 -0.04 1.46 1.58 1d2bA8 LYS 88 HG3 -0.02 0.16 0.12 -0.04 1.46 1.68 1d2bA8 LYS 88 HD2 -0.07 0.13 0.21 -0.04 1.69 1.92 1d2bA8 LYS 88 HD3 -0.05 0.01 0.16 -0.04 1.68 1.77 1d2bA8 LYS 88 HE2 -0.05 -0.02 0.07 -0.04 2.99 2.95 1d2bA8 LYS 88 HE3 -0.04 -0.02 0.04 -0.04 2.99 2.92 1d2bA8 LEU 89 H -0.04 0.13 0.21 -0.55 8.37 8.12 1d2bA8 LEU 89 HA -0.00 0.35 0.85 -0.75 4.35 4.79 1d2bA8 LEU 89 HB2 -0.05 -0.01 0.10 -0.04 1.64 1.64 1d2bA8 LEU 89 HB3 -0.06 -0.13 -0.15 -0.04 1.64 1.26 1d2bA8 LEU 89 HG -0.03 0.08 -0.23 -0.04 1.64 1.42 1d2bA8 LEU 89 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 1d2bA8 LEU 89 HD23 -0.02 0.04 -0.42 -0.04 0.89 0.45 1d2bA8 GLN 90 H -0.08 0.93 0.29 -0.55 8.47 9.06 1d2bA8 GLN 90 HA -0.22 0.13 0.96 -0.75 4.36 4.48 1d2bA8 GLN 90 HB2 -1.27 0.05 -0.12 -0.04 2.15 0.77 1d2bA8 GLN 90 HB3 -0.23 0.00 0.10 -0.04 2.02 1.85 1d2bA8 GLN 90 HG2 -0.33 0.01 -0.06 -0.04 2.40 1.97 1d2bA8 GLN 90 HG3 -0.22 -0.03 -0.04 -0.04 2.39 2.06 1d2bA8 GLN 90 HE21 -0.16 -0.04 0.04 -0.04 6.97 6.77 1d2bA8 GLN 90 HE22 -0.16 -0.00 0.00 -0.04 7.69 7.49 1d2bA8 ASP 91 H -0.10 0.22 0.10 -0.55 8.40 8.06 1d2bA8 ASP 91 HA -0.06 0.05 0.31 -0.75 4.63 4.17 1d2bA8 ASP 91 HB2 -0.07 0.01 -0.26 -0.04 2.71 2.35 1d2bA8 ASP 91 HB3 -0.05 0.04 0.23 -0.04 2.70 2.88 1d2bA8 GLY 92 H -0.08 -0.04 -0.66 -0.55 8.43 7.11 1d2bA8 GLY 92 HA2 -0.06 0.00 0.27 -0.51 4.01 3.71 1d2bA8 GLY 92 HA3 -0.07 0.23 0.95 -0.51 4.01 4.61 1d2bA8 LEU 93 H -0.13 0.51 0.03 -0.55 8.37 8.23 1d2bA8 LEU 93 HA -0.23 0.17 1.02 -0.75 4.35 4.56 1d2bA8 LEU 93 HB2 -0.42 0.04 0.08 -0.04 1.64 1.30 1d2bA8 LEU 93 HB3 -1.73 0.01 0.06 -0.04 1.64 -0.06 1d2bA8 LEU 93 HG -1.02 -0.03 -0.08 -0.04 1.64 0.48 1d2bA8 LEU 93 HD13 -0.31 0.04 -0.15 -0.04 0.93 0.47 1d2bA8 LEU 93 HD23 -0.18 0.06 -0.21 -0.04 0.89 0.51 1d2bA8 LEU 94 H 0.02 0.15 0.22 -0.55 8.37 8.22 1d2bA8 LEU 94 HA 0.09 0.21 0.54 -0.75 4.35 4.44 1d2bA8 LEU 94 HB2 0.06 -0.02 0.11 -0.04 1.64 1.75 1d2bA8 LEU 94 HB3 0.16 0.06 0.24 -0.04 1.64 2.06 1d2bA8 LEU 94 HG 0.09 -0.05 -0.25 -0.04 1.64 1.39 1d2bA8 LEU 94 HD13 0.05 0.06 -0.05 -0.04 0.93 0.95 1d2bA8 LEU 94 HD23 0.01 -0.01 -0.23 -0.04 0.89 0.63 1d2bA8 HIS 95 H 0.16 0.48 0.21 -0.55 8.41 8.72 1d2bA8 HIS 95 HA 0.11 0.45 0.90 -0.75 4.63 5.33 1d2bA8 HIS 95 HB2 0.01 -0.06 -0.11 -0.04 3.26 3.06 1d2bA8 HIS 95 HB3 0.04 -0.07 0.01 -0.04 3.20 3.13 1d2bA8 HIS 95 HD2 -0.04 -0.10 -0.01 -0.04 6.97 6.78 1d2bA8 HIS 95 HE1 -0.22 -0.05 -0.06 -0.04 7.75 7.37 1d2bA8 ILE 96 H 0.11 0.36 0.07 -0.55 8.25 8.25 1d2bA8 ILE 96 HA 0.16 0.11 0.65 -0.75 4.18 4.35 1d2bA8 ILE 96 HB 0.27 0.01 0.02 -0.04 1.89 2.15 1d2bA8 ILE 96 HG12 0.15 0.02 -0.35 -0.04 1.49 1.27 1d2bA8 ILE 96 HG13 0.11 0.01 -0.29 -0.04 1.21 1.01 1d2bA8 ILE 96 HG23 0.17 0.01 -0.09 -0.04 0.93 0.98 1d2bA8 ILE 96 HD13 0.05 0.03 -0.54 -0.04 0.88 0.38 1d2bA8 THR 97 H 0.16 0.31 0.22 -0.55 8.28 8.42 1d2bA8 THR 97 HA 0.14 0.54 0.66 -0.75 4.39 4.99 1d2bA8 THR 97 HB 0.08 -0.11 0.10 -0.04 4.32 4.35 1d2bA8 THR 97 HG23 0.12 0.02 -0.06 -0.04 1.22 1.25 1d2bA8 THR 98 H 0.06 0.08 -0.07 -0.55 8.28 7.79 1d2bA8 THR 98 HA -0.08 0.17 0.41 -0.75 4.39 4.14 1d2bA8 THR 98 HB -0.08 0.08 0.15 -0.04 4.32 4.43 1d2bA8 THR 98 HG23 0.03 0.03 -0.13 -0.04 1.22 1.11 1d2bA8 CYS 99 H 0.04 -0.11 -0.96 -0.55 8.50 6.92 1d2bA8 CYS 99 HA -0.01 0.29 0.72 -0.75 4.58 4.83 1d2bA8 CYS 99 HB2 0.00 0.07 -0.00 -0.04 2.97 3.00 1d2bA8 CYS 99 HB3 0.03 -0.07 0.01 -0.04 2.97 2.90 1d2bA8 SER 100 H 0.05 0.48 -0.11 -0.55 8.46 8.33 1d2bA8 SER 100 HA 0.12 0.15 0.88 -0.75 4.49 4.88 1d2bA8 SER 100 HB2 0.12 -0.21 0.18 -0.04 3.95 4.00 1d2bA8 SER 100 HB3 0.16 0.23 0.05 -0.04 3.93 4.33 1d2bA8 PHE 101 H 0.29 0.10 0.11 -0.55 8.34 8.28 1d2bA8 PHE 101 HA 0.07 0.04 0.37 -0.75 4.62 4.35 1d2bA8 PHE 101 HB2 0.15 0.09 0.12 -0.04 3.15 3.47 1d2bA8 PHE 101 HB3 0.18 -0.05 0.17 -0.04 3.06 3.32 1d2bA8 PHE 101 HD2 0.10 0.09 -0.31 -0.04 7.28 7.12 1d2bA8 PHE 101 HE2 -0.01 -0.03 -0.11 -0.04 7.38 7.20 1d2bA8 PHE 101 HZ -0.04 -0.03 -0.08 -0.04 7.32 7.13 1d2bA8 VAL 102 H -0.09 0.24 0.22 -0.55 8.24 8.06 1d2bA8 VAL 102 HA 0.24 0.11 0.76 -0.75 4.13 4.49 1d2bA8 VAL 102 HB 0.04 0.00 0.12 -0.04 2.12 2.24 1d2bA8 VAL 102 HG13 0.41 0.04 -0.02 -0.04 0.97 1.36 1d2bA8 VAL 102 HG23 0.24 -0.06 -0.52 -0.04 0.95 0.56 1d2bA8 ALA 103 H 0.10 0.29 0.19 -0.55 8.40 8.43 1d2bA8 ALA 103 HA -0.28 0.14 0.54 -0.75 4.34 3.98 1d2bA8 ALA 103 HB3 -0.20 0.02 -0.03 -0.04 1.41 1.16 1d2bA8 PRO 104 HA -0.14 0.11 0.48 -0.51 4.44 4.38 1d2bA8 PRO 104 HB2 -0.07 -0.02 -0.05 -0.04 2.28 2.10 1d2bA8 PRO 104 HB3 -0.02 0.08 -0.02 -0.04 2.02 2.01 1d2bA8 PRO 104 HG2 -0.14 0.06 0.04 -0.04 2.03 1.95 1d2bA8 PRO 104 HG3 -0.33 0.07 0.06 -0.04 2.03 1.78 1d2bA8 PRO 104 HD2 -0.20 0.13 0.16 -0.04 3.68 3.72 1d2bA8 PRO 104 HD3 -0.44 0.16 0.19 -0.04 3.65 3.53 1d2bA8 TRP 105 H 0.30 0.20 0.04 -0.55 7.97 7.97 1d2bA8 TRP 105 HA -0.03 0.06 0.27 -0.75 4.62 4.17 1d2bA8 TRP 105 HB2 0.06 0.15 -0.15 -0.04 3.23 3.26 1d2bA8 TRP 105 HB3 0.06 -0.05 -0.05 -0.04 3.23 3.15 1d2bA8 TRP 105 HD1 0.06 0.00 -0.17 -0.04 7.22 7.07 1d2bA8 TRP 105 HE1 0.10 0.01 -0.09 -0.04 10.20 10.17 1d2bA8 TRP 105 HE3 -0.06 -0.02 -0.04 -0.04 7.59 7.43 1d2bA8 TRP 105 HZ2 0.03 0.18 0.07 -0.04 7.44 7.68 1d2bA8 TRP 105 HZ3 -0.32 -0.00 -0.07 -0.04 7.13 6.70 1d2bA8 TRP 105 HH2 -0.27 0.01 -0.02 -0.04 7.19 6.87 1d2bA8 ASN 106 H 0.27 0.17 -0.30 -0.55 8.53 8.12 1d2bA8 ASN 106 HA -0.01 0.08 0.30 -0.75 4.76 4.37 1d2bA8 ASN 106 HB2 0.11 0.02 0.05 -0.04 2.88 3.02 1d2bA8 ASN 106 HB3 0.06 0.03 0.18 -0.04 2.79 3.02 1d2bA8 ASN 106 HD21 0.18 0.04 0.07 -0.04 7.03 7.28 1d2bA8 ASN 106 HD22 0.19 0.00 0.04 -0.04 7.74 7.93 1d2bA8 SER 107 H -0.10 0.37 -1.09 -0.55 8.46 7.09 1d2bA8 SER 107 HA -0.06 0.15 0.86 -0.75 4.49 4.68 1d2bA8 SER 107 HB2 -0.06 -0.08 -0.11 -0.04 3.95 3.66 1d2bA8 SER 107 HB3 -0.09 0.07 -0.06 -0.04 3.93 3.80 1d2bA8 LEU 108 H -0.22 0.35 0.16 -0.55 8.37 8.12 1d2bA8 LEU 108 HA -0.14 0.10 0.51 -0.75 4.35 4.07 1d2bA8 LEU 108 HB2 -0.64 0.34 0.16 -0.04 1.64 1.46 1d2bA8 LEU 108 HB3 -0.47 -0.20 0.04 -0.04 1.64 0.97 1d2bA8 LEU 108 HG -0.08 0.01 -0.08 -0.04 1.64 1.46 1d2bA8 LEU 108 HD13 -0.09 0.04 -0.13 -0.04 0.93 0.70 1d2bA8 LEU 108 HD23 -0.48 -0.01 -0.08 -0.04 0.89 0.28 1d2bA8 SER 109 H -0.19 0.14 0.09 -0.55 8.46 7.95 1d2bA8 SER 109 HA -0.11 0.19 0.69 -0.75 4.49 4.52 1d2bA8 SER 109 HB2 -0.08 -0.30 0.24 -0.04 3.95 3.76 1d2bA8 SER 109 HB3 -0.05 0.09 0.11 -0.04 3.93 4.04 1d2bA8 LEU 110 H -0.10 0.36 0.19 -0.55 8.37 8.27 1d2bA8 LEU 110 HA -0.11 0.12 0.29 -0.75 4.35 3.91 1d2bA8 LEU 110 HB2 -0.02 0.05 0.02 -0.04 1.64 1.64 1d2bA8 LEU 110 HB3 -0.04 0.10 0.13 -0.04 1.64 1.78 1d2bA8 LEU 110 HG -0.02 0.07 0.00 -0.04 1.64 1.65 1d2bA8 LEU 110 HD13 -0.04 0.04 0.09 -0.04 0.93 0.98 1d2bA8 LEU 110 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1d2bA8 ALA 111 H -0.06 0.00 -0.77 -0.55 8.40 7.03 1d2bA8 ALA 111 HA -0.01 0.19 0.66 -0.75 4.34 4.42 1d2bA8 ALA 111 HB3 -0.01 0.04 0.02 -0.04 1.41 1.42 1d2bA8 GLN 112 H -0.09 0.27 0.08 -0.55 8.47 8.18 1d2bA8 GLN 112 HA -0.09 0.05 0.59 -0.75 4.36 4.16 1d2bA8 GLN 112 HB2 -0.03 0.03 0.12 -0.04 2.15 2.22 1d2bA8 GLN 112 HB3 -0.15 -0.08 0.21 -0.04 2.02 1.96 1d2bA8 GLN 112 HG2 0.04 0.02 0.03 -0.04 2.40 2.44 1d2bA8 GLN 112 HG3 -0.85 0.00 0.05 -0.04 2.39 1.56 1d2bA8 GLN 112 HE21 -0.56 0.01 -0.02 -0.04 6.97 6.36 1d2bA8 GLN 112 HE22 0.19 0.02 0.01 -0.04 7.69 7.87 1d2bA8 ARG 113 H -0.16 0.27 -0.58 -0.55 8.46 7.43 1d2bA8 ARG 113 HA -0.80 0.09 0.36 -0.75 4.34 3.24 1d2bA8 ARG 113 HB2 -0.18 -0.05 -0.08 -0.04 1.90 1.55 1d2bA8 ARG 113 HB3 0.09 0.07 -0.08 -0.04 1.80 1.83 1d2bA8 ARG 113 HG2 -0.20 0.01 -0.15 -0.04 1.67 1.30 1d2bA8 ARG 113 HG3 -0.12 0.00 -0.09 -0.04 1.67 1.43 1d2bA8 ARG 113 HD2 -0.67 -0.10 -0.59 -0.04 3.22 1.82 1d2bA8 ARG 113 HD3 -1.32 0.13 -0.23 -0.04 3.22 1.76 1d2bA8 ARG 114 H -0.01 0.15 -0.45 -0.55 8.46 7.60 1d2bA8 ARG 114 HA 0.08 0.17 0.57 -0.75 4.34 4.41 1d2bA8 ARG 114 HB2 0.04 -0.00 0.02 -0.04 1.90 1.92 1d2bA8 ARG 114 HB3 0.04 0.05 0.10 -0.04 1.80 1.96 1d2bA8 ARG 114 HG2 0.02 -0.03 0.07 -0.04 1.67 1.69 1d2bA8 ARG 114 HG3 0.02 0.61 0.32 -0.04 1.67 2.57 1d2bA8 ARG 114 HD2 0.03 -0.09 -0.70 -0.04 3.22 2.41 1d2bA8 ARG 114 HD3 0.02 -0.01 -0.19 -0.04 3.22 3.00 1d2bA8 GLY 115 H -0.00 0.76 0.12 -0.55 8.43 8.75 1d2bA8 GLY 115 HA2 0.08 -0.05 0.40 -0.51 4.01 3.92 1d2bA8 GLY 115 HA3 0.12 0.12 0.29 -0.51 4.01 4.03 1d2bA8 PHE 116 H -0.06 0.59 -0.49 -0.55 8.34 7.82 1d2bA8 PHE 116 HA -0.62 0.00 0.56 -0.75 4.62 3.81 1d2bA8 PHE 116 HB2 0.10 0.16 0.06 -0.04 3.15 3.43 1d2bA8 PHE 116 HB3 -0.03 -0.00 0.02 -0.04 3.06 3.01 1d2bA8 PHE 116 HD2 -0.46 0.17 0.02 -0.04 7.28 6.97 1d2bA8 PHE 116 HE2 -0.39 -0.02 -0.03 -0.04 7.38 6.90 1d2bA8 PHE 116 HZ -0.90 -0.05 -0.01 -0.04 7.32 6.32 1d2bA8 THR 117 H -0.10 0.36 -0.53 -0.55 8.28 7.46 1d2bA8 THR 117 HA -0.44 0.15 0.83 -0.75 4.39 4.17 1d2bA8 THR 117 HB -0.28 0.11 0.12 -0.04 4.32 4.23 1d2bA8 THR 117 HG23 0.06 -0.03 0.01 -0.04 1.22 1.22 1d2bA8 LYS 118 H -0.01 0.26 -0.00 -0.55 8.42 8.12 1d2bA8 LYS 118 HA 0.09 0.20 0.88 -0.75 4.32 4.73 1d2bA8 LYS 118 HB2 0.04 0.03 -0.01 -0.04 1.87 1.89 1d2bA8 LYS 118 HB3 0.04 0.00 -0.15 -0.04 1.79 1.64 1d2bA8 LYS 118 HG2 0.02 -0.09 -0.27 -0.04 1.46 1.08 1d2bA8 LYS 118 HG3 0.02 -0.00 -0.70 -0.04 1.46 0.74 1d2bA8 LYS 118 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.55 1d2bA8 LYS 118 HD3 0.03 0.02 -0.07 -0.04 1.68 1.62 1d2bA8 LYS 118 HE2 0.02 0.01 -0.06 -0.04 2.99 2.91 1d2bA8 LYS 118 HE3 0.02 -0.04 -0.12 -0.04 2.99 2.81 1d2bA8 THR 119 H 0.02 0.06 0.25 -0.55 8.28 8.06 1d2bA8 THR 119 HA -0.01 0.15 0.75 -0.75 4.39 4.52 1d2bA8 THR 119 HB 0.01 0.02 -0.13 -0.04 4.32 4.18 1d2bA8 THR 119 HG23 -0.05 0.01 0.01 -0.04 1.22 1.15 1d2bA8 TYR 120 H -0.06 0.61 0.10 -0.55 8.29 8.39 1d2bA8 TYR 120 HA -0.30 0.21 0.42 -0.75 4.56 4.14 1d2bA8 TYR 120 HB2 -1.71 0.08 -0.04 -0.04 3.06 1.35 1d2bA8 TYR 120 HB3 -1.17 0.00 -0.08 -0.04 2.98 1.69 1d2bA8 TYR 120 HD2 -0.62 -0.02 -0.27 -0.04 7.15 6.20 1d2bA8 TYR 120 HE2 -0.26 -0.06 -0.07 -0.04 6.85 6.41 1d2bA8 THR 121 H 0.34 0.18 -0.15 -0.55 8.28 8.10 1d2bA8 THR 121 HA 0.42 0.15 0.28 -0.75 4.39 4.48 1d2bA8 THR 121 HB 0.15 0.07 0.05 -0.04 4.32 4.55 1d2bA8 THR 121 HG23 0.33 0.02 0.01 -0.04 1.22 1.53 1d2bA8 VAL 122 H 0.09 0.11 -0.17 -0.55 8.24 7.71 1d2bA8 VAL 122 HA 0.03 0.15 0.54 -0.75 4.13 4.09 1d2bA8 VAL 122 HB 0.00 0.04 -0.07 -0.04 2.12 2.05 1d2bA8 VAL 122 HG13 0.00 0.00 0.05 -0.04 0.97 0.99 1d2bA8 VAL 122 HG23 0.04 -0.01 0.00 -0.04 0.95 0.94 1d2bA8 GLY 123 H -0.05 0.04 -0.57 -0.55 8.43 7.30 1d2bA8 GLY 123 HA2 -0.13 0.15 0.85 -0.51 4.01 4.37 1d2bA8 GLY 123 HA3 -0.21 0.12 0.34 -0.51 4.01 3.75 1d2bA8 CYS 124 H -0.06 0.38 -0.38 -0.55 8.50 7.89 1d2bA8 CYS 124 HA -0.30 -0.12 0.31 -0.75 4.58 3.71 1d2bA8 CYS 124 HB2 0.16 -0.10 0.18 -0.04 2.97 3.18 1d2bA8 CYS 124 HB3 0.22 0.42 0.18 -0.04 2.97 3.75 1d2bA8 GLU 125 H -0.10 0.13 -0.56 -0.55 8.60 7.52 1d2bA8 GLU 125 HA -0.01 -0.15 0.29 -0.75 4.29 3.67 1d2bA8 GLU 125 HB2 -0.06 -0.01 0.09 -0.04 2.09 2.07 1d2bA8 GLU 125 HB3 -0.03 -0.01 0.06 -0.04 1.99 1.97 1d2bA8 GLU 125 HG2 -0.11 -0.07 -0.17 -0.04 2.34 1.94 1d2bA8 GLU 125 HG3 -0.13 0.07 0.04 -0.04 2.34 2.29 1d2bA8 GLU 126 H -0.00 -0.09 0.31 -0.55 8.60 8.27 1d2bA8 GLU 126 HA -0.07 0.14 0.23 -0.75 4.29 3.84 1d2bA8 GLU 126 HB2 -0.01 0.04 0.13 -0.04 2.09 2.21 1d2bA8 GLU 126 HB3 0.09 -0.02 0.20 -0.04 1.99 2.22 1d2bA8 GLU 126 HG2 0.05 -0.31 0.15 -0.04 2.34 2.18 1d2bA8 GLU 126 HG3 -0.05 0.03 0.09 -0.04 2.34 2.37