============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 3 1.000 -4.004 12.835 10.675 -99.200 -91.000 HIS 15 0.900 -10.552 11.953 17.793 -99.200 -91.000 TYR 20 0.840 -11.815 21.084 25.361 -99.200 -91.000 TYR 23 0.840 -8.011 29.008 22.536 -99.200 -91.000 TRP 28 1.040 -8.226 23.568 18.779 -99.200 -91.000 TRP6 28 1.020 -6.827 23.071 20.608 -99.200 -91.000 PHE 34 1.000 2.421 27.951 10.601 -99.200 -91.000 PHE 38 1.000 -1.387 20.384 8.587 -99.200 -91.000 TYR 53 0.840 7.982 12.641 23.028 -99.200 -91.000 TRP 62 1.040 5.268 21.374 32.355 -99.200 -91.000 TRP6 62 1.020 5.873 21.553 34.638 -99.200 -91.000 TRP 63 1.040 1.651 19.144 29.224 -99.200 -91.000 TRP6 63 1.020 -0.119 19.695 30.672 -99.200 -91.000 TRP 108 1.040 0.244 23.405 21.786 -99.200 -91.000 TRP6 108 1.020 -1.783 23.282 22.963 -99.200 -91.000 TRP 111 1.040 -2.911 29.477 18.600 -99.200 -91.000 TRP6 111 1.020 -3.298 31.081 20.342 -99.200 -91.000 TRP 123 1.040 -4.077 27.987 9.098 -99.200 -91.000 TRP6 123 1.020 -2.332 26.910 7.877 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d6bA8 LYS 1 HA -0.03 -0.07 0.23 -0.75 4.32 3.70 2d6bA8 LYS 1 HB2 -0.07 -0.04 0.06 -0.04 1.87 1.78 2d6bA8 LYS 1 HB3 0.01 0.02 0.07 -0.04 1.79 1.85 2d6bA8 LYS 1 HG2 -0.45 -0.02 -0.48 -0.04 1.46 0.47 2d6bA8 LYS 1 HG3 -0.25 0.01 -0.10 -0.04 1.46 1.07 2d6bA8 LYS 1 HD2 -0.28 -0.04 -0.00 -0.04 1.69 1.33 2d6bA8 LYS 1 HD3 -0.51 0.12 0.03 -0.04 1.68 1.29 2d6bA8 LYS 1 HE2 -1.85 -0.02 -0.03 -0.04 2.99 1.04 2d6bA8 LYS 1 HE3 -0.88 0.02 -0.11 -0.04 2.99 1.98 2d6bA8 VAL 2 H -0.01 0.12 0.08 -0.55 8.24 7.88 2d6bA8 VAL 2 HA 0.15 0.29 0.92 -0.75 4.13 4.74 2d6bA8 VAL 2 HB 0.04 -0.08 0.17 -0.04 2.12 2.21 2d6bA8 VAL 2 HG13 0.13 0.04 -0.11 -0.04 0.97 0.98 2d6bA8 VAL 2 HG23 0.06 -0.01 -0.05 -0.04 0.95 0.91 2d6bA8 PHE 3 H 0.40 0.70 0.26 -0.55 8.34 9.14 2d6bA8 PHE 3 HA -0.02 -0.01 0.55 -0.75 4.62 4.38 2d6bA8 PHE 3 HB2 -0.04 0.09 0.16 -0.04 3.15 3.31 2d6bA8 PHE 3 HB3 -0.17 0.03 -0.03 -0.04 3.06 2.86 2d6bA8 PHE 3 HD2 -0.03 0.04 -0.13 -0.04 7.28 7.12 2d6bA8 PHE 3 HE2 -0.01 0.04 -0.02 -0.04 7.38 7.34 2d6bA8 PHE 3 HZ -0.01 0.04 0.07 -0.04 7.32 7.38 2d6bA8 GLY 4 H 0.01 0.07 0.18 -0.55 8.43 8.14 2d6bA8 GLY 4 HA2 0.05 0.21 0.78 -0.51 4.01 4.54 2d6bA8 GLY 4 HA3 0.01 -0.03 0.35 -0.51 4.01 3.82 2d6bA8 ARG 5 H -0.01 0.21 0.12 -0.55 8.46 8.23 2d6bA8 ARG 5 HA -0.70 0.12 0.39 -0.75 4.34 3.39 2d6bA8 ARG 5 HB2 0.19 0.07 0.15 -0.04 1.90 2.27 2d6bA8 ARG 5 HB3 0.05 -0.08 0.17 -0.04 1.80 1.91 2d6bA8 ARG 5 HG2 0.10 0.03 -0.17 -0.04 1.67 1.59 2d6bA8 ARG 5 HG3 0.26 -0.04 0.05 -0.04 1.67 1.90 2d6bA8 ARG 5 HD2 0.30 0.14 0.06 -0.04 3.22 3.67 2d6bA8 ARG 5 HD3 0.37 -0.04 0.02 -0.04 3.22 3.54 2d6bA8 CYS 6 H -0.01 0.14 -0.02 -0.55 8.50 8.06 2d6bA8 CYS 6 HA -0.01 0.13 0.54 -0.75 4.58 4.49 2d6bA8 CYS 6 HB2 0.01 -0.00 0.04 -0.04 2.97 2.97 2d6bA8 CYS 6 HB3 0.01 0.02 0.01 -0.04 2.97 2.96 2d6bA8 GLU 7 H -0.00 0.04 -0.34 -0.55 8.60 7.75 2d6bA8 GLU 7 HA 0.05 0.08 0.47 -0.75 4.29 4.14 2d6bA8 GLU 7 HB2 0.03 -0.03 0.11 -0.04 2.09 2.15 2d6bA8 GLU 7 HB3 0.12 0.12 0.12 -0.04 1.99 2.31 2d6bA8 GLU 7 HG2 0.25 0.02 -0.11 -0.04 2.34 2.45 2d6bA8 GLU 7 HG3 0.03 0.02 0.05 -0.04 2.34 2.40 2d6bA8 LEU 8 H -0.05 0.66 -0.14 -0.55 8.37 8.29 2d6bA8 LEU 8 HA -0.26 0.01 0.51 -0.75 4.35 3.86 2d6bA8 LEU 8 HB2 -0.36 0.06 0.05 -0.04 1.64 1.34 2d6bA8 LEU 8 HB3 -0.40 0.11 0.08 -0.04 1.64 1.40 2d6bA8 LEU 8 HG -0.26 -0.07 -0.22 -0.04 1.64 1.04 2d6bA8 LEU 8 HD13 -0.80 -0.01 0.01 -0.04 0.93 0.08 2d6bA8 LEU 8 HD23 -0.19 0.01 -0.07 -0.04 0.89 0.61 2d6bA8 ALA 9 H -0.09 0.58 -0.14 -0.55 8.40 8.20 2d6bA8 ALA 9 HA -0.03 -0.01 0.31 -0.75 4.34 3.84 2d6bA8 ALA 9 HB3 0.02 0.03 0.07 -0.04 1.41 1.48 2d6bA8 ALA 10 H -0.01 0.63 -0.21 -0.55 8.40 8.26 2d6bA8 ALA 10 HA -0.01 -0.03 0.39 -0.75 4.34 3.94 2d6bA8 ALA 10 HB3 0.01 0.04 0.13 -0.04 1.41 1.54 2d6bA8 ALA 11 H 0.00 0.49 -0.16 -0.55 8.40 8.18 2d6bA8 ALA 11 HA 0.01 0.03 0.41 -0.75 4.34 4.03 2d6bA8 ALA 11 HB3 0.05 0.01 0.12 -0.04 1.41 1.54 2d6bA8 MET 12 H -0.09 0.72 -0.09 -0.55 8.47 8.47 2d6bA8 MET 12 HA -0.11 0.03 0.46 -0.75 4.52 4.15 2d6bA8 MET 12 HB2 -0.09 0.07 0.05 -0.04 2.15 2.13 2d6bA8 MET 12 HB3 -0.22 -0.11 -0.08 -0.04 2.03 1.58 2d6bA8 MET 12 HG2 -0.23 -0.04 -0.06 -0.04 2.63 2.26 2d6bA8 MET 12 HG3 -0.20 0.19 -0.01 -0.04 2.56 2.50 2d6bA8 MET 12 HE3 -0.12 0.05 -0.16 -0.04 2.10 1.83 2d6bA8 LYS 13 H -0.05 0.67 -0.15 -0.55 8.42 8.34 2d6bA8 LYS 13 HA -0.05 -0.17 0.59 -0.75 4.32 3.93 2d6bA8 LYS 13 HB2 -0.01 0.00 0.14 -0.04 1.87 1.96 2d6bA8 LYS 13 HB3 -0.02 0.13 0.18 -0.04 1.79 2.04 2d6bA8 LYS 13 HG2 -0.02 0.07 -0.11 -0.04 1.46 1.36 2d6bA8 LYS 13 HG3 -0.00 -0.08 0.08 -0.04 1.46 1.42 2d6bA8 LYS 13 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 2d6bA8 LYS 13 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 2d6bA8 LYS 13 HE2 -0.00 0.05 -0.02 -0.04 2.99 2.99 2d6bA8 LYS 13 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2d6bA8 ARG 14 H -0.06 0.62 -0.10 -0.55 8.46 8.36 2d6bA8 ARG 14 HA -0.09 0.02 0.34 -0.75 4.34 3.85 2d6bA8 ARG 14 HB2 -0.10 -0.02 0.13 -0.04 1.90 1.87 2d6bA8 ARG 14 HB3 -0.18 0.10 0.18 -0.04 1.80 1.86 2d6bA8 ARG 14 HG2 -0.45 0.01 -0.27 -0.04 1.67 0.92 2d6bA8 ARG 14 HG3 -0.17 -0.02 0.08 -0.04 1.67 1.52 2d6bA8 ARG 14 HD2 -0.16 -0.02 -0.01 -0.04 3.22 2.98 2d6bA8 ARG 14 HD3 -0.10 -0.02 0.01 -0.04 3.22 3.08 2d6bA8 HIS 15 H -0.05 0.37 -0.31 -0.55 8.41 7.88 2d6bA8 HIS 15 HA -0.09 0.11 0.66 -0.75 4.63 4.56 2d6bA8 HIS 15 HB2 -0.18 0.05 0.08 -0.04 3.26 3.18 2d6bA8 HIS 15 HB3 -0.17 -0.05 0.10 -0.04 3.20 3.03 2d6bA8 HIS 15 HD2 -0.08 0.04 0.02 -0.04 6.97 6.91 2d6bA8 HIS 15 HE1 -0.03 -0.08 -0.02 -0.04 7.75 7.58 2d6bA8 GLY 16 H -0.07 0.41 -0.45 -0.55 8.43 7.77 2d6bA8 GLY 16 HA2 -0.03 0.03 0.24 -0.51 4.01 3.74 2d6bA8 GLY 16 HA3 -0.04 0.11 0.28 -0.51 4.01 3.85 2d6bA8 LEU 17 H -0.19 0.50 -0.00 -0.55 8.37 8.13 2d6bA8 LEU 17 HA -0.38 0.21 0.71 -0.75 4.35 4.14 2d6bA8 LEU 17 HB2 -0.44 0.05 -0.05 -0.04 1.64 1.16 2d6bA8 LEU 17 HB3 -1.17 -0.08 -0.16 -0.04 1.64 0.18 2d6bA8 LEU 17 HG -0.59 0.07 -0.12 -0.04 1.64 0.97 2d6bA8 LEU 17 HD13 -0.85 -0.03 -0.07 -0.04 0.93 -0.06 2d6bA8 LEU 17 HD23 -1.51 0.02 -0.07 -0.04 0.89 -0.70 2d6bA8 ASP 18 H -0.07 0.11 -0.07 -0.55 8.40 7.82 2d6bA8 ASP 18 HA 0.17 -0.16 0.48 -0.75 4.63 4.37 2d6bA8 ASP 18 HB2 0.06 -0.03 0.08 -0.04 2.71 2.78 2d6bA8 ASP 18 HB3 0.03 -0.03 0.12 -0.04 2.70 2.78 2d6bA8 ASN 19 H 0.27 0.22 0.24 -0.55 8.53 8.72 2d6bA8 ASN 19 HA 0.17 -0.09 -0.22 -0.75 4.76 3.87 2d6bA8 ASN 19 HB2 0.08 0.38 0.05 -0.04 2.88 3.34 2d6bA8 ASN 19 HB3 0.06 -0.06 0.04 -0.04 2.79 2.80 2d6bA8 ASN 19 HD21 0.05 -0.06 -0.12 -0.04 7.03 6.86 2d6bA8 ASN 19 HD22 0.05 0.13 -0.18 -0.04 7.74 7.70 2d6bA8 TYR 20 H 0.34 0.71 -0.32 -0.55 8.29 8.47 2d6bA8 TYR 20 HA 0.07 0.05 0.45 -0.75 4.56 4.38 2d6bA8 TYR 20 HB2 -0.08 0.21 0.16 -0.04 3.06 3.31 2d6bA8 TYR 20 HB3 0.06 -0.06 0.13 -0.04 2.98 3.07 2d6bA8 TYR 20 HD2 0.07 0.04 -0.10 -0.04 7.15 7.12 2d6bA8 TYR 20 HE2 0.02 0.08 -0.00 -0.04 6.85 6.91 2d6bA8 ARG 21 H -0.42 0.18 0.21 -0.55 8.46 7.88 2d6bA8 ARG 21 HA -0.10 0.04 0.33 -0.75 4.34 3.85 2d6bA8 ARG 21 HB2 0.36 0.08 -0.25 -0.04 1.90 2.05 2d6bA8 ARG 21 HB3 0.20 -0.01 0.21 -0.04 1.80 2.16 2d6bA8 ARG 21 HG2 -0.41 -0.04 0.01 -0.04 1.67 1.19 2d6bA8 ARG 21 HG3 0.15 0.05 -0.18 -0.04 1.67 1.65 2d6bA8 ARG 21 HD2 0.06 0.03 0.07 -0.04 3.22 3.34 2d6bA8 ARG 21 HD3 -0.04 -0.03 0.07 -0.04 3.22 3.18 2d6bA8 GLY 22 H 0.04 0.51 -0.53 -0.55 8.43 7.90 2d6bA8 GLY 22 HA2 -0.03 0.02 0.20 -0.51 4.01 3.69 2d6bA8 GLY 22 HA3 -0.13 0.09 0.40 -0.51 4.01 3.86 2d6bA8 TYR 23 H 0.31 0.57 -0.58 -0.55 8.29 8.03 2d6bA8 TYR 23 HA -0.01 0.06 0.74 -0.75 4.56 4.60 2d6bA8 TYR 23 HB2 0.12 0.20 0.09 -0.04 3.06 3.42 2d6bA8 TYR 23 HB3 -0.55 -0.09 -0.04 -0.04 2.98 2.26 2d6bA8 TYR 23 HD2 -0.14 0.08 -0.06 -0.04 7.15 6.99 2d6bA8 TYR 23 HE2 -0.21 0.04 0.04 -0.04 6.85 6.68 2d6bA8 SER 24 H 0.11 0.21 0.16 -0.55 8.46 8.39 2d6bA8 SER 24 HA 0.17 0.05 0.44 -0.75 4.49 4.40 2d6bA8 SER 24 HB2 0.11 -0.02 0.11 -0.04 3.95 4.12 2d6bA8 SER 24 HB3 0.09 0.17 0.13 -0.04 3.93 4.28 2d6bA8 LEU 25 H 0.17 0.21 0.18 -0.55 8.37 8.38 2d6bA8 LEU 25 HA 0.34 0.12 0.27 -0.75 4.35 4.33 2d6bA8 LEU 25 HB2 0.11 0.02 0.16 -0.04 1.64 1.89 2d6bA8 LEU 25 HB3 0.12 0.01 0.06 -0.04 1.64 1.79 2d6bA8 LEU 25 HG 0.10 -0.02 -0.14 -0.04 1.64 1.55 2d6bA8 LEU 25 HD13 0.04 0.01 -0.03 -0.04 0.93 0.91 2d6bA8 LEU 25 HD23 0.04 0.04 -0.01 -0.04 0.89 0.92 2d6bA8 GLY 26 H 0.17 0.08 -0.26 -0.55 8.43 7.87 2d6bA8 GLY 26 HA2 0.23 0.07 0.38 -0.51 4.01 4.18 2d6bA8 GLY 26 HA3 0.23 0.14 0.08 -0.51 4.01 3.95 2d6bA8 ASN 27 H 0.13 0.31 -0.37 -0.55 8.53 8.06 2d6bA8 ASN 27 HA 0.19 0.06 0.43 -0.75 4.76 4.69 2d6bA8 ASN 27 HB2 -0.16 0.26 -0.01 -0.04 2.88 2.94 2d6bA8 ASN 27 HB3 -0.39 0.02 -0.10 -0.04 2.79 2.28 2d6bA8 ASN 27 HD21 0.20 0.04 0.04 -0.04 7.03 7.27 2d6bA8 ASN 27 HD22 0.15 -0.04 0.07 -0.04 7.74 7.88 2d6bA8 TRP 28 H 0.11 0.32 -0.30 -0.55 7.97 7.56 2d6bA8 TRP 28 HA -0.31 0.05 0.36 -0.75 4.62 3.97 2d6bA8 TRP 28 HB2 -0.10 0.09 0.06 -0.04 3.23 3.24 2d6bA8 TRP 28 HB3 -0.21 -0.01 -0.06 -0.04 3.23 2.91 2d6bA8 TRP 28 HD1 -0.01 -0.10 -0.35 -0.04 7.22 6.71 2d6bA8 TRP 28 HE1 0.07 0.24 0.05 -0.04 10.20 10.52 2d6bA8 TRP 28 HE3 -0.59 -0.05 -0.05 -0.04 7.59 6.86 2d6bA8 TRP 28 HZ2 0.00 0.13 -0.06 -0.04 7.44 7.47 2d6bA8 TRP 28 HZ3 -1.02 -0.01 -0.07 -0.04 7.13 5.99 2d6bA8 TRP 28 HH2 -0.14 0.04 -0.12 -0.04 7.19 6.93 2d6bA8 VAL 29 H 0.12 0.46 -0.11 -0.55 8.24 8.16 2d6bA8 VAL 29 HA 0.02 0.05 0.34 -0.75 4.13 3.79 2d6bA8 VAL 29 HB 0.17 0.01 0.05 -0.04 2.12 2.32 2d6bA8 VAL 29 HG13 0.17 0.04 -0.08 -0.04 0.97 1.06 2d6bA8 VAL 29 HG23 0.05 0.02 -0.09 -0.04 0.95 0.89 2d6bA8 CYS 30 H -0.20 0.60 -0.14 -0.55 8.50 8.21 2d6bA8 CYS 30 HA -1.65 0.02 0.41 -0.75 4.58 2.60 2d6bA8 CYS 30 HB2 -0.61 0.03 0.14 -0.04 2.97 2.49 2d6bA8 CYS 30 HB3 -0.12 0.04 0.12 -0.04 2.97 2.97 2d6bA8 ALA 31 H -0.13 0.56 -0.25 -0.55 8.40 8.04 2d6bA8 ALA 31 HA 0.00 -0.02 0.35 -0.75 4.34 3.91 2d6bA8 ALA 31 HB3 -0.31 0.02 0.07 -0.04 1.41 1.15 2d6bA8 ALA 32 H -0.14 0.54 -0.18 -0.55 8.40 8.08 2d6bA8 ALA 32 HA -0.09 0.23 0.54 -0.75 4.34 4.27 2d6bA8 ALA 32 HB3 0.04 -0.01 0.04 -0.04 1.41 1.44 2d6bA8 LYS 33 H -0.40 0.65 -0.13 -0.55 8.42 7.99 2d6bA8 LYS 33 HA -1.22 -0.08 0.44 -0.75 4.32 2.71 2d6bA8 LYS 33 HB2 -1.08 -0.02 0.09 -0.04 1.87 0.81 2d6bA8 LYS 33 HB3 -1.47 0.17 0.18 -0.04 1.79 0.63 2d6bA8 LYS 33 HG2 -1.13 -0.02 -0.04 -0.04 1.46 0.23 2d6bA8 LYS 33 HG3 -1.41 0.04 -0.33 -0.04 1.46 -0.28 2d6bA8 LYS 33 HD2 -0.84 -0.06 0.06 -0.04 1.69 0.81 2d6bA8 LYS 33 HD3 -0.76 -0.03 -0.01 -0.04 1.68 0.84 2d6bA8 LYS 33 HE2 0.07 -0.01 -0.03 -0.04 2.99 2.98 2d6bA8 LYS 33 HE3 -0.20 0.02 -0.05 -0.04 2.99 2.72 2d6bA8 PHE 34 H -0.40 0.48 -0.22 -0.55 8.34 7.64 2d6bA8 PHE 34 HA -0.13 0.10 0.37 -0.75 4.62 4.21 2d6bA8 PHE 34 HB2 -0.11 0.02 -0.03 -0.04 3.15 2.99 2d6bA8 PHE 34 HB3 -0.06 -0.03 0.01 -0.04 3.06 2.93 2d6bA8 PHE 34 HD2 -0.13 0.02 -0.10 -0.04 7.28 7.03 2d6bA8 PHE 34 HE2 0.07 -0.01 -0.05 -0.04 7.38 7.35 2d6bA8 PHE 34 HZ 0.32 -0.03 -0.03 -0.04 7.32 7.54 2d6bA8 GLU 35 H -0.04 0.60 -0.07 -0.55 8.60 8.55 2d6bA8 GLU 35 HA 0.08 0.01 0.55 -0.75 4.29 4.18 2d6bA8 GLU 35 HB2 -0.00 0.16 0.12 -0.04 2.09 2.33 2d6bA8 GLU 35 HB3 0.10 -0.05 -0.24 -0.04 1.99 1.76 2d6bA8 GLU 35 HG2 0.09 0.03 0.00 -0.04 2.34 2.42 2d6bA8 GLU 35 HG3 0.10 -0.03 -0.11 -0.04 2.34 2.27 2d6bA8 SER 36 H -0.09 0.41 -0.08 -0.55 8.46 8.16 2d6bA8 SER 36 HA 0.01 0.24 0.97 -0.75 4.49 4.95 2d6bA8 SER 36 HB2 0.04 0.05 0.06 -0.04 3.95 4.06 2d6bA8 SER 36 HB3 0.03 0.14 -0.20 -0.04 3.93 3.86 2d6bA8 ASN 37 H -0.19 0.45 0.06 -0.55 8.53 8.31 2d6bA8 ASN 37 HA -0.46 0.14 0.46 -0.75 4.76 4.13 2d6bA8 ASN 37 HB2 -0.08 0.01 -0.05 -0.04 2.88 2.71 2d6bA8 ASN 37 HB3 -0.05 0.03 0.21 -0.04 2.79 2.94 2d6bA8 ASN 37 HD21 -0.01 -0.05 0.03 -0.04 7.03 6.96 2d6bA8 ASN 37 HD22 -0.02 0.01 0.03 -0.04 7.74 7.72 2d6bA8 PHE 38 H -0.09 0.27 -0.29 -0.55 8.34 7.67 2d6bA8 PHE 38 HA -0.02 -0.03 0.16 -0.75 4.62 3.97 2d6bA8 PHE 38 HB2 0.06 0.28 0.13 -0.04 3.15 3.58 2d6bA8 PHE 38 HB3 0.12 -0.13 0.18 -0.04 3.06 3.19 2d6bA8 PHE 38 HD2 -0.02 0.06 -0.14 -0.04 7.28 7.14 2d6bA8 PHE 38 HE2 -0.04 0.05 -0.01 -0.04 7.38 7.34 2d6bA8 PHE 38 HZ 0.07 0.00 -0.03 -0.04 7.32 7.32 2d6bA8 ASN 39 H 0.09 0.42 -0.39 -0.55 8.53 8.10 2d6bA8 ASN 39 HA 0.15 0.26 0.86 -0.75 4.76 5.27 2d6bA8 ASN 39 HB2 0.07 0.08 -0.02 -0.04 2.88 2.97 2d6bA8 ASN 39 HB3 0.06 0.10 0.16 -0.04 2.79 3.06 2d6bA8 ASN 39 HD21 0.04 -0.02 -0.09 -0.04 7.03 6.92 2d6bA8 ASN 39 HD22 0.04 0.07 -0.04 -0.04 7.74 7.76 2d6bA8 THR 40 H 0.17 0.84 0.31 -0.55 8.28 9.05 2d6bA8 THR 40 HA 0.10 -0.14 0.32 -0.75 4.39 3.91 2d6bA8 THR 40 HB 0.10 -0.01 -0.10 -0.04 4.32 4.27 2d6bA8 THR 40 HG23 0.29 0.00 0.03 -0.04 1.22 1.51 2d6bA8 GLN 41 H 0.08 0.07 -0.38 -0.55 8.47 7.69 2d6bA8 GLN 41 HA 0.08 0.16 0.60 -0.75 4.36 4.44 2d6bA8 GLN 41 HB2 0.05 -0.03 -0.01 -0.04 2.15 2.12 2d6bA8 GLN 41 HB3 0.05 -0.05 0.11 -0.04 2.02 2.09 2d6bA8 GLN 41 HG2 0.05 0.10 -0.03 -0.04 2.40 2.48 2d6bA8 GLN 41 HG3 0.05 0.12 -0.04 -0.04 2.39 2.48 2d6bA8 GLN 41 HE21 0.02 -0.06 -0.01 -0.04 6.97 6.88 2d6bA8 GLN 41 HE22 0.03 0.06 -0.02 -0.04 7.69 7.72 2d6bA8 ALA 42 H 0.06 0.38 -0.42 -0.55 8.40 7.88 2d6bA8 ALA 42 HA 0.02 -0.02 0.39 -0.75 4.34 3.98 2d6bA8 ALA 42 HB3 0.03 0.05 0.03 -0.04 1.41 1.48 2d6bA8 THR 43 H -0.01 0.22 0.27 -0.55 8.28 8.21 2d6bA8 THR 43 HA -0.15 0.35 0.96 -0.75 4.39 4.79 2d6bA8 THR 43 HB -0.26 -0.07 0.03 -0.04 4.32 3.98 2d6bA8 THR 43 HG23 -0.03 0.03 -0.16 -0.04 1.22 1.02 2d6bA8 ASN 44 H -0.19 0.46 0.26 -0.55 8.53 8.52 2d6bA8 ASN 44 HA -0.05 0.16 0.72 -0.75 4.76 4.83 2d6bA8 ASN 44 HB2 -0.02 -0.06 0.01 -0.04 2.88 2.76 2d6bA8 ASN 44 HB3 -0.02 0.05 0.00 -0.04 2.79 2.78 2d6bA8 ASN 44 HD21 0.00 0.04 -0.12 -0.04 7.03 6.91 2d6bA8 ASN 44 HD22 0.00 -0.04 -0.28 -0.04 7.74 7.38 2d6bA8 ARG 45 H -0.04 0.17 0.14 -0.55 8.46 8.18 2d6bA8 ARG 45 HA -0.06 0.10 0.71 -0.75 4.34 4.34 2d6bA8 ARG 45 HB2 -0.04 -0.02 0.07 -0.04 1.90 1.87 2d6bA8 ARG 45 HB3 -0.03 -0.03 0.15 -0.04 1.80 1.85 2d6bA8 ARG 45 HG2 -0.02 -0.04 -0.02 -0.04 1.67 1.55 2d6bA8 ARG 45 HG3 -0.02 0.08 -0.20 -0.04 1.67 1.49 2d6bA8 ARG 45 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.15 2d6bA8 ARG 45 HD3 -0.03 0.17 -0.02 -0.04 3.22 3.30 2d6bA8 ASN 46 H -0.03 0.73 0.27 -0.55 8.53 8.95 2d6bA8 ASN 46 HA -0.01 0.15 0.60 -0.75 4.76 4.75 2d6bA8 ASN 46 HB2 -0.02 -0.10 -0.05 -0.04 2.88 2.67 2d6bA8 ASN 46 HB3 -0.00 -0.08 0.08 -0.04 2.79 2.75 2d6bA8 ASN 46 HD21 0.03 0.03 -0.28 -0.04 7.03 6.78 2d6bA8 ASN 46 HD22 -0.00 -0.15 -0.33 -0.04 7.74 7.22 2d6bA8 THR 47 H -0.00 0.16 0.16 -0.55 8.28 8.04 2d6bA8 THR 47 HA -0.01 0.14 0.34 -0.75 4.39 4.10 2d6bA8 THR 47 HB -0.01 0.05 0.05 -0.04 4.32 4.38 2d6bA8 THR 47 HG23 0.00 0.01 0.08 -0.04 1.22 1.28 2d6bA8 ASP 48 H -0.02 -0.00 -0.23 -0.55 8.40 7.60 2d6bA8 ASP 48 HA -0.03 0.19 0.44 -0.75 4.63 4.48 2d6bA8 ASP 48 HB2 -0.06 0.09 0.14 -0.04 2.71 2.84 2d6bA8 ASP 48 HB3 -0.03 0.01 0.05 -0.04 2.70 2.69 2d6bA8 GLY 49 H -0.03 0.52 -0.57 -0.55 8.43 7.81 2d6bA8 GLY 49 HA2 -0.02 0.06 0.31 -0.51 4.01 3.85 2d6bA8 GLY 49 HA3 -0.03 0.13 0.55 -0.51 4.01 4.15 2d6bA8 SER 50 H -0.05 -0.05 -0.43 -0.55 8.46 7.37 2d6bA8 SER 50 HA -0.03 0.15 0.59 -0.75 4.49 4.45 2d6bA8 SER 50 HB2 -0.04 -0.20 0.10 -0.04 3.95 3.77 2d6bA8 SER 50 HB3 -0.12 0.12 0.02 -0.04 3.93 3.91 2d6bA8 THR 51 H 0.07 0.09 0.22 -0.55 8.28 8.11 2d6bA8 THR 51 HA -0.09 0.25 0.91 -0.75 4.39 4.70 2d6bA8 THR 51 HB 0.03 -0.10 0.01 -0.04 4.32 4.22 2d6bA8 THR 51 HG23 -0.56 0.04 -0.19 -0.04 1.22 0.46 2d6bA8 ASP 52 H -0.15 0.73 0.30 -0.55 8.40 8.74 2d6bA8 ASP 52 HA 0.10 0.20 0.53 -0.75 4.63 4.71 2d6bA8 ASP 52 HB2 -0.02 0.01 0.06 -0.04 2.71 2.73 2d6bA8 ASP 52 HB3 0.07 0.01 -0.21 -0.04 2.70 2.52 2d6bA8 TYR 53 H 0.24 0.37 0.05 -0.55 8.29 8.39 2d6bA8 TYR 53 HA 0.05 0.33 1.03 -0.75 4.56 5.22 2d6bA8 TYR 53 HB2 0.07 -0.06 0.05 -0.04 3.06 3.07 2d6bA8 TYR 53 HB3 0.05 0.09 -0.16 -0.04 2.98 2.93 2d6bA8 TYR 53 HD2 0.05 0.16 -0.13 -0.04 7.15 7.19 2d6bA8 TYR 53 HE2 0.02 -0.03 -0.10 -0.04 6.85 6.71 2d6bA8 GLY 54 H 0.11 0.81 0.21 -0.55 8.43 9.01 2d6bA8 GLY 54 HA2 0.10 0.47 0.41 -0.51 4.01 4.48 2d6bA8 GLY 54 HA3 0.11 0.12 0.38 -0.51 4.01 4.11 2d6bA8 ILE 55 H 0.04 0.22 0.18 -0.55 8.25 8.14 2d6bA8 ILE 55 HA 0.05 0.18 0.17 -0.75 4.18 3.82 2d6bA8 ILE 55 HB -0.03 -0.05 -0.05 -0.04 1.89 1.73 2d6bA8 ILE 55 HG12 -0.05 0.05 0.05 -0.04 1.49 1.50 2d6bA8 ILE 55 HG13 -0.05 -0.02 -0.14 -0.04 1.21 0.96 2d6bA8 ILE 55 HG23 0.01 0.01 -0.23 -0.04 0.93 0.68 2d6bA8 ILE 55 HD13 -0.21 -0.01 -0.09 -0.04 0.88 0.52 2d6bA8 LEU 56 H 0.06 0.06 -0.32 -0.55 8.37 7.62 2d6bA8 LEU 56 HA -0.01 0.22 0.74 -0.75 4.35 4.55 2d6bA8 LEU 56 HB2 0.08 -0.02 -0.05 -0.04 1.64 1.62 2d6bA8 LEU 56 HB3 0.12 -0.00 0.04 -0.04 1.64 1.75 2d6bA8 LEU 56 HG -0.11 -0.04 -0.36 -0.04 1.64 1.09 2d6bA8 LEU 56 HD13 -0.16 -0.00 -0.11 -0.04 0.93 0.61 2d6bA8 LEU 56 HD23 -0.44 0.04 -0.11 -0.04 0.89 0.35 2d6bA8 GLN 57 H 0.13 0.34 -0.57 -0.55 8.47 7.83 2d6bA8 GLN 57 HA 0.13 0.02 -0.15 -0.75 4.36 3.60 2d6bA8 GLN 57 HB2 0.23 0.00 -0.48 -0.04 2.15 1.87 2d6bA8 GLN 57 HB3 0.13 -0.10 -0.01 -0.04 2.02 2.00 2d6bA8 GLN 57 HG2 0.09 0.11 -0.42 -0.04 2.40 2.13 2d6bA8 GLN 57 HG3 0.08 0.15 -0.17 -0.04 2.39 2.42 2d6bA8 GLN 57 HE21 0.01 0.06 -0.58 -0.04 6.97 6.41 2d6bA8 GLN 57 HE22 0.06 0.47 -0.27 -0.04 7.69 7.91 2d6bA8 ILE 58 H 0.21 0.50 0.01 -0.55 8.25 8.43 2d6bA8 ILE 58 HA 0.16 0.12 0.46 -0.75 4.18 4.16 2d6bA8 ILE 58 HB 0.17 0.06 0.07 -0.04 1.89 2.15 2d6bA8 ILE 58 HG12 0.09 0.02 -0.10 -0.04 1.49 1.46 2d6bA8 ILE 58 HG13 0.27 0.01 -0.32 -0.04 1.21 1.13 2d6bA8 ILE 58 HG23 0.16 -0.02 -0.23 -0.04 0.93 0.79 2d6bA8 ILE 58 HD13 0.07 -0.01 -0.05 -0.04 0.88 0.85 2d6bA8 ASN 59 H 0.38 0.16 0.22 -0.55 8.53 8.74 2d6bA8 ASN 59 HA 0.21 0.28 0.48 -0.75 4.76 4.98 2d6bA8 ASN 59 HB2 0.20 0.17 0.11 -0.04 2.88 3.32 2d6bA8 ASN 59 HB3 0.40 -0.03 0.19 -0.04 2.79 3.31 2d6bA8 ASN 59 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.98 2d6bA8 ASN 59 HD22 0.15 0.11 0.01 -0.04 7.74 7.97 2d6bA8 SER 60 H 0.21 0.74 0.41 -0.55 8.46 9.26 2d6bA8 SER 60 HA 0.10 -0.01 0.49 -0.75 4.49 4.32 2d6bA8 SER 60 HB2 0.06 -0.03 0.16 -0.04 3.95 4.09 2d6bA8 SER 60 HB3 0.32 0.09 0.16 -0.04 3.93 4.45 2d6bA8 ARG 61 H -0.10 0.03 -0.30 -0.55 8.46 7.54 2d6bA8 ARG 61 HA -0.42 0.11 0.52 -0.75 4.34 3.80 2d6bA8 ARG 61 HB2 -0.34 -0.07 0.08 -0.04 1.90 1.53 2d6bA8 ARG 61 HB3 -0.54 -0.03 0.03 -0.04 1.80 1.22 2d6bA8 ARG 61 HG2 -0.65 -0.01 -0.02 -0.04 1.67 0.95 2d6bA8 ARG 61 HG3 -2.50 0.03 -0.17 -0.04 1.67 -1.01 2d6bA8 ARG 61 HD2 -0.86 0.00 0.14 -0.04 3.22 2.46 2d6bA8 ARG 61 HD3 -0.47 0.00 0.01 -0.04 3.22 2.72 2d6bA8 TRP 62 H -0.19 0.18 -0.15 -0.55 7.97 7.26 2d6bA8 TRP 62 HA -0.39 0.23 1.24 -0.75 4.62 4.95 2d6bA8 TRP 62 HB2 -2.07 0.00 -0.01 -0.04 3.23 1.11 2d6bA8 TRP 62 HB3 -1.47 0.00 0.00 -0.04 3.23 1.73 2d6bA8 TRP 62 HD1 -0.10 -0.02 -0.02 -0.04 7.22 7.04 2d6bA8 TRP 62 HE1 -0.07 0.01 -0.04 -0.04 10.20 10.06 2d6bA8 TRP 62 HE3 -0.34 -0.05 0.10 -0.04 7.59 7.25 2d6bA8 TRP 62 HZ2 -0.08 -0.01 -0.02 -0.04 7.44 7.29 2d6bA8 TRP 62 HZ3 -0.14 0.02 0.03 -0.04 7.13 6.99 2d6bA8 TRP 62 HH2 -0.09 0.01 0.00 -0.04 7.19 7.07 2d6bA8 TRP 63 H 0.11 0.35 0.23 -0.55 7.97 8.10 2d6bA8 TRP 63 HA 0.11 0.05 0.45 -0.75 4.62 4.47 2d6bA8 TRP 63 HB2 0.09 0.06 -0.09 -0.04 3.23 3.25 2d6bA8 TRP 63 HB3 0.06 0.00 -0.05 -0.04 3.23 3.21 2d6bA8 TRP 63 HD1 0.12 -0.07 0.16 -0.04 7.22 7.39 2d6bA8 TRP 63 HE1 0.04 0.04 0.02 -0.04 10.20 10.26 2d6bA8 TRP 63 HE3 0.05 -0.09 -0.11 -0.04 7.59 7.40 2d6bA8 TRP 63 HZ2 -0.22 0.03 -0.00 -0.04 7.44 7.20 2d6bA8 TRP 63 HZ3 -0.01 0.07 -0.14 -0.04 7.13 7.01 2d6bA8 TRP 63 HH2 -0.12 0.08 -0.05 -0.04 7.19 7.07 2d6bA8 CYS 64 H 0.13 0.25 0.16 -0.55 8.50 8.50 2d6bA8 CYS 64 HA 0.06 0.11 0.69 -0.75 4.58 4.69 2d6bA8 CYS 64 HB2 -0.04 0.05 -0.23 -0.04 2.97 2.71 2d6bA8 CYS 64 HB3 0.08 0.06 -0.31 -0.04 2.97 2.76 2d6bA8 ASN 65 H -0.02 0.63 0.30 -0.55 8.53 8.90 2d6bA8 ASN 65 HA -0.03 0.17 0.94 -0.75 4.76 5.09 2d6bA8 ASN 65 HB2 -0.02 0.07 -0.03 -0.04 2.88 2.86 2d6bA8 ASN 65 HB3 -0.03 -0.01 0.06 -0.04 2.79 2.78 2d6bA8 ASN 65 HD21 -0.02 0.03 -0.15 -0.04 7.03 6.85 2d6bA8 ASN 65 HD22 -0.02 0.01 -0.13 -0.04 7.74 7.56 2d6bA8 ASP 66 H -0.03 0.17 0.23 -0.55 8.40 8.21 2d6bA8 ASP 66 HA -0.06 0.18 0.90 -0.75 4.63 4.90 2d6bA8 ASP 66 HB2 0.06 0.09 0.12 -0.04 2.71 2.94 2d6bA8 ASP 66 HB3 -0.12 -0.01 -0.06 -0.04 2.70 2.46 2d6bA8 GLY 67 H -0.02 0.05 0.10 -0.55 8.43 8.01 2d6bA8 GLY 67 HA2 -0.02 0.06 0.30 -0.51 4.01 3.84 2d6bA8 GLY 67 HA3 -0.01 0.17 0.33 -0.51 4.01 3.99 2d6bA8 ARG 68 H 0.00 -0.06 -0.46 -0.55 8.46 7.40 2d6bA8 ARG 68 HA -0.01 0.22 0.80 -0.75 4.34 4.60 2d6bA8 ARG 68 HB2 0.01 0.04 0.19 -0.04 1.90 2.09 2d6bA8 ARG 68 HB3 0.01 0.06 -0.07 -0.04 1.80 1.75 2d6bA8 ARG 68 HG2 0.04 0.09 -0.10 -0.04 1.67 1.66 2d6bA8 ARG 68 HG3 0.04 -0.05 -0.17 -0.04 1.67 1.45 2d6bA8 ARG 68 HD2 0.03 0.00 -0.01 -0.04 3.22 3.20 2d6bA8 ARG 68 HD3 0.06 -0.04 -0.04 -0.04 3.22 3.16 2d6bA8 THR 69 H -0.03 -0.01 -0.20 -0.55 8.28 7.50 2d6bA8 THR 69 HA -0.05 0.34 0.72 -0.75 4.39 4.65 2d6bA8 THR 69 HB -0.08 0.00 0.15 -0.04 4.32 4.35 2d6bA8 THR 69 HG23 -0.13 0.01 -0.15 -0.04 1.22 0.92 2d6bA8 PRO 70 HA -0.05 -0.04 0.40 -0.51 4.44 4.23 2d6bA8 PRO 70 HB2 -0.05 0.05 0.02 -0.04 2.28 2.27 2d6bA8 PRO 70 HB3 -0.04 0.02 0.05 -0.04 2.02 2.01 2d6bA8 PRO 70 HG2 -0.03 0.07 0.02 -0.04 2.03 2.04 2d6bA8 PRO 70 HG3 -0.03 0.03 -0.03 -0.04 2.03 1.96 2d6bA8 PRO 70 HD2 -0.05 0.17 0.08 -0.04 3.68 3.83 2d6bA8 PRO 70 HD3 -0.03 0.22 -0.50 -0.04 3.65 3.29 2d6bA8 GLY 71 H -0.06 0.09 0.21 -0.55 8.43 8.12 2d6bA8 GLY 71 HA2 -0.06 -0.02 0.38 -0.51 4.01 3.81 2d6bA8 GLY 71 HA3 -0.08 0.09 0.52 -0.51 4.01 4.03 2d6bA8 SER 72 H -0.11 0.24 -0.12 -0.55 8.46 7.92 2d6bA8 SER 72 HA -0.31 0.13 0.56 -0.75 4.49 4.11 2d6bA8 SER 72 HB2 -0.27 0.14 0.31 -0.04 3.95 4.09 2d6bA8 SER 72 HB3 -0.20 -0.08 0.06 -0.04 3.93 3.67 2d6bA8 ARG 73 H -0.24 0.49 0.26 -0.55 8.46 8.42 2d6bA8 ARG 73 HA -0.04 0.18 0.93 -0.75 4.34 4.65 2d6bA8 ARG 73 HB2 0.05 0.03 0.20 -0.04 1.90 2.13 2d6bA8 ARG 73 HB3 0.01 -0.10 0.14 -0.04 1.80 1.80 2d6bA8 ARG 73 HG2 -0.00 0.04 -0.20 -0.04 1.67 1.46 2d6bA8 ARG 73 HG3 0.31 -0.01 0.07 -0.04 1.67 2.00 2d6bA8 ARG 73 HD2 0.02 0.03 -0.03 -0.04 3.22 3.20 2d6bA8 ARG 73 HD3 0.08 -0.00 0.00 -0.04 3.22 3.25 2d6bA8 ASN 74 H -0.01 0.17 -0.06 -0.55 8.53 8.09 2d6bA8 ASN 74 HA 0.04 0.02 0.15 -0.75 4.76 4.21 2d6bA8 ASN 74 HB2 -0.00 0.08 -0.42 -0.04 2.88 2.50 2d6bA8 ASN 74 HB3 0.01 0.05 -0.01 -0.04 2.79 2.80 2d6bA8 ASN 74 HD21 0.01 -0.01 -0.15 -0.04 7.03 6.84 2d6bA8 ASN 74 HD22 0.00 0.07 -0.08 -0.04 7.74 7.68 2d6bA8 LEU 75 H 0.04 0.65 0.26 -0.55 8.37 8.77 2d6bA8 LEU 75 HA 0.07 0.07 0.21 -0.75 4.35 3.94 2d6bA8 LEU 75 HB2 0.09 -0.01 0.08 -0.04 1.64 1.75 2d6bA8 LEU 75 HB3 0.20 0.02 0.06 -0.04 1.64 1.88 2d6bA8 LEU 75 HG -0.11 0.01 0.10 -0.04 1.64 1.59 2d6bA8 LEU 75 HD13 -0.52 -0.01 0.01 -0.04 0.93 0.37 2d6bA8 LEU 75 HD23 -0.00 0.00 0.02 -0.04 0.89 0.86 2d6bA8 CYS 76 H 0.27 0.39 -0.02 -0.55 8.50 8.60 2d6bA8 CYS 76 HA 0.14 0.16 0.81 -0.75 4.58 4.94 2d6bA8 CYS 76 HB2 0.17 0.22 0.09 -0.04 2.97 3.40 2d6bA8 CYS 76 HB3 0.08 -0.04 0.06 -0.04 2.97 3.04 2d6bA8 ASN 77 H 0.09 0.31 -0.45 -0.55 8.53 7.93 2d6bA8 ASN 77 HA 0.03 0.00 0.30 -0.75 4.76 4.34 2d6bA8 ASN 77 HB2 0.04 0.05 -0.14 -0.04 2.88 2.79 2d6bA8 ASN 77 HB3 0.03 0.12 -0.10 -0.04 2.79 2.80 2d6bA8 ASN 77 HD21 0.01 -0.04 0.02 -0.04 7.03 6.98 2d6bA8 ASN 77 HD22 0.02 0.02 0.03 -0.04 7.74 7.76 2d6bA8 ILE 78 H 0.04 0.10 -0.05 -0.55 8.25 7.79 2d6bA8 ILE 78 HA 0.00 0.21 0.76 -0.75 4.18 4.39 2d6bA8 ILE 78 HB -0.01 0.04 -0.04 -0.04 1.89 1.84 2d6bA8 ILE 78 HG12 0.05 0.04 -0.33 -0.04 1.49 1.21 2d6bA8 ILE 78 HG13 0.03 -0.18 -0.19 -0.04 1.21 0.82 2d6bA8 ILE 78 HG23 0.01 0.06 -0.12 -0.04 0.93 0.83 2d6bA8 ILE 78 HD13 0.02 0.00 -0.20 -0.04 0.88 0.66 2d6bA8 PRO 79 HA -0.06 0.25 0.83 -0.51 4.44 4.95 2d6bA8 PRO 79 HB2 -0.05 -0.10 0.03 -0.04 2.28 2.12 2d6bA8 PRO 79 HB3 -0.03 0.10 0.13 -0.04 2.02 2.18 2d6bA8 PRO 79 HG2 -0.03 -0.12 0.12 -0.04 2.03 1.95 2d6bA8 PRO 79 HG3 -0.02 0.11 0.08 -0.04 2.03 2.16 2d6bA8 PRO 79 HD2 -0.01 0.15 0.25 -0.04 3.68 4.03 2d6bA8 PRO 79 HD3 -0.01 0.19 0.13 -0.04 3.65 3.91 2d6bA8 CYS 80 H -0.18 0.74 0.16 -0.55 8.50 8.68 2d6bA8 CYS 80 HA -0.24 0.08 0.22 -0.75 4.58 3.87 2d6bA8 CYS 80 HB2 -0.75 0.03 -0.06 -0.04 2.97 2.14 2d6bA8 CYS 80 HB3 -2.00 0.06 -0.12 -0.04 2.97 0.87 2d6bA8 SER 81 H -0.16 0.12 -0.24 -0.55 8.46 7.64 2d6bA8 SER 81 HA -0.03 0.13 0.44 -0.75 4.49 4.28 2d6bA8 SER 81 HB2 -0.00 0.04 0.02 -0.04 3.95 3.97 2d6bA8 SER 81 HB3 -0.03 0.03 0.06 -0.04 3.93 3.95 2d6bA8 ALA 82 H -0.05 0.44 -0.42 -0.55 8.40 7.82 2d6bA8 ALA 82 HA -0.01 0.02 0.38 -0.75 4.34 3.98 2d6bA8 ALA 82 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 2d6bA8 LEU 83 H -0.03 0.53 -0.50 -0.55 8.37 7.82 2d6bA8 LEU 83 HA 0.02 -0.03 0.48 -0.75 4.35 4.06 2d6bA8 LEU 83 HB2 0.08 0.17 -0.07 -0.04 1.64 1.79 2d6bA8 LEU 83 HB3 0.09 -0.06 0.01 -0.04 1.64 1.64 2d6bA8 LEU 83 HG -0.01 0.00 -0.12 -0.04 1.64 1.47 2d6bA8 LEU 83 HD13 0.07 -0.02 -0.11 -0.04 0.93 0.83 2d6bA8 LEU 83 HD23 0.02 -0.02 -0.21 -0.04 0.89 0.64 2d6bA8 LEU 84 H 0.04 0.45 -0.38 -0.55 8.37 7.93 2d6bA8 LEU 84 HA 0.09 0.50 0.91 -0.75 4.35 5.09 2d6bA8 LEU 84 HB2 0.07 0.03 0.03 -0.04 1.64 1.72 2d6bA8 LEU 84 HB3 0.08 -0.04 0.09 -0.04 1.64 1.73 2d6bA8 LEU 84 HG 0.14 -0.04 -0.10 -0.04 1.64 1.60 2d6bA8 LEU 84 HD13 0.17 -0.02 -0.05 -0.04 0.93 1.00 2d6bA8 LEU 84 HD23 0.20 0.01 -0.14 -0.04 0.89 0.92 2d6bA8 SER 85 H 0.03 0.17 -0.27 -0.55 8.46 7.84 2d6bA8 SER 85 HA 0.04 0.02 0.34 -0.75 4.49 4.13 2d6bA8 SER 85 HB2 0.02 0.03 0.15 -0.04 3.95 4.10 2d6bA8 SER 85 HB3 0.02 0.22 0.12 -0.04 3.93 4.25 2d6bA8 SER 86 H 0.04 0.10 0.16 -0.55 8.46 8.21 2d6bA8 SER 86 HA 0.09 0.19 0.55 -0.75 4.49 4.57 2d6bA8 SER 86 HB2 0.01 0.00 0.02 -0.04 3.95 3.94 2d6bA8 SER 86 HB3 -0.03 -0.01 0.10 -0.04 3.93 3.95 2d6bA8 ASP 87 H 0.05 0.02 -0.20 -0.55 8.40 7.72 2d6bA8 ASP 87 HA 0.10 0.10 0.63 -0.75 4.63 4.71 2d6bA8 ASP 87 HB2 0.04 0.05 0.07 -0.04 2.71 2.83 2d6bA8 ASP 87 HB3 0.02 0.00 0.16 -0.04 2.70 2.84 2d6bA8 ILE 88 H 0.05 0.20 0.11 -0.55 8.25 8.06 2d6bA8 ILE 88 HA -0.06 0.23 0.27 -0.75 4.18 3.87 2d6bA8 ILE 88 HB -0.21 -0.08 0.11 -0.04 1.89 1.66 2d6bA8 ILE 88 HG12 -0.05 0.02 0.03 -0.04 1.49 1.46 2d6bA8 ILE 88 HG13 -0.33 0.00 -0.20 -0.04 1.21 0.65 2d6bA8 ILE 88 HG23 -0.16 0.06 -0.06 -0.04 0.93 0.73 2d6bA8 ILE 88 HD13 -0.27 -0.00 -0.15 -0.04 0.88 0.42 2d6bA8 THR 89 H -0.13 0.11 -0.43 -0.55 8.28 7.28 2d6bA8 THR 89 HA -0.61 0.08 0.23 -0.75 4.39 3.33 2d6bA8 THR 89 HB -0.06 0.00 0.04 -0.04 4.32 4.26 2d6bA8 THR 89 HG23 -0.05 0.03 -0.11 -0.04 1.22 1.05 2d6bA8 ALA 90 H -0.08 0.20 -0.14 -0.55 8.40 7.83 2d6bA8 ALA 90 HA -0.07 0.08 0.47 -0.75 4.34 4.07 2d6bA8 ALA 90 HB3 -0.03 0.06 -0.01 -0.04 1.41 1.39 2d6bA8 SER 91 H -0.09 0.17 -0.23 -0.55 8.46 7.76 2d6bA8 SER 91 HA -0.04 0.05 0.42 -0.75 4.49 4.17 2d6bA8 SER 91 HB2 -0.10 0.10 0.13 -0.04 3.95 4.03 2d6bA8 SER 91 HB3 -0.06 -0.06 -0.01 -0.04 3.93 3.75 2d6bA8 VAL 92 H -0.24 0.56 -0.14 -0.55 8.24 7.87 2d6bA8 VAL 92 HA -0.32 0.00 0.35 -0.75 4.13 3.41 2d6bA8 VAL 92 HB -0.39 0.09 0.10 -0.04 2.12 1.88 2d6bA8 VAL 92 HG13 -0.33 0.00 -0.18 -0.04 0.97 0.42 2d6bA8 VAL 92 HG23 -0.34 -0.00 -0.05 -0.04 0.95 0.51 2d6bA8 ASN 93 H -0.18 0.64 -0.06 -0.55 8.53 8.39 2d6bA8 ASN 93 HA -0.18 0.05 0.27 -0.75 4.76 4.14 2d6bA8 ASN 93 HB2 -0.08 0.05 0.13 -0.04 2.88 2.94 2d6bA8 ASN 93 HB3 -0.07 -0.01 0.02 -0.04 2.79 2.69 2d6bA8 ASN 93 HD21 -0.04 -0.04 -0.01 -0.04 7.03 6.90 2d6bA8 ASN 93 HD22 -0.04 -0.01 -0.03 -0.04 7.74 7.61 2d6bA8 CYS 94 H -0.09 0.53 -0.21 -0.55 8.50 8.17 2d6bA8 CYS 94 HA -0.06 0.04 0.62 -0.75 4.58 4.43 2d6bA8 CYS 94 HB2 -0.01 0.07 0.08 -0.04 2.97 3.07 2d6bA8 CYS 94 HB3 -0.04 0.06 0.10 -0.04 2.97 3.05 2d6bA8 ALA 95 H -0.10 0.70 -0.05 -0.55 8.40 8.40 2d6bA8 ALA 95 HA 0.11 -0.06 0.50 -0.75 4.34 4.14 2d6bA8 ALA 95 HB3 -0.03 0.02 0.08 -0.04 1.41 1.43 2d6bA8 LYS 96 H -0.25 0.52 -0.40 -0.55 8.42 7.74 2d6bA8 LYS 96 HA -0.29 -0.01 0.27 -0.75 4.32 3.53 2d6bA8 LYS 96 HB2 -0.27 0.20 0.11 -0.04 1.87 1.87 2d6bA8 LYS 96 HB3 -0.34 -0.05 -0.05 -0.04 1.79 1.31 2d6bA8 LYS 96 HG2 -1.86 -0.07 -0.02 -0.04 1.46 -0.54 2d6bA8 LYS 96 HG3 -0.68 0.11 -0.01 -0.04 1.46 0.84 2d6bA8 LYS 96 HD2 -0.33 -0.02 -0.05 -0.04 1.69 1.25 2d6bA8 LYS 96 HD3 -0.48 -0.05 -0.02 -0.04 1.68 1.10 2d6bA8 LYS 96 HE2 -0.58 0.03 -0.14 -0.04 2.99 2.26 2d6bA8 LYS 96 HE3 -0.42 -0.06 -0.16 -0.04 2.99 2.31 2d6bA8 LYS 97 H -0.10 0.38 -0.17 -0.55 8.42 7.97 2d6bA8 LYS 97 HA 0.04 0.06 0.57 -0.75 4.32 4.24 2d6bA8 LYS 97 HB2 -0.10 0.07 0.11 -0.04 1.87 1.91 2d6bA8 LYS 97 HB3 0.09 0.00 -0.02 -0.04 1.79 1.83 2d6bA8 LYS 97 HG2 0.04 -0.04 0.03 -0.04 1.46 1.45 2d6bA8 LYS 97 HG3 -0.02 0.22 0.15 -0.04 1.46 1.77 2d6bA8 LYS 97 HD2 0.14 -0.05 -0.03 -0.04 1.69 1.70 2d6bA8 LYS 97 HD3 0.10 0.00 0.02 -0.04 1.68 1.76 2d6bA8 LYS 97 HE2 0.01 0.04 -0.07 -0.04 2.99 2.93 2d6bA8 LYS 97 HE3 0.07 0.00 0.09 -0.04 2.99 3.11 2d6bA8 ILE 98 H -0.40 0.53 -0.07 -0.55 8.25 7.76 2d6bA8 ILE 98 HA -0.75 0.00 0.48 -0.75 4.18 3.16 2d6bA8 ILE 98 HB -0.37 0.10 0.15 -0.04 1.89 1.72 2d6bA8 ILE 98 HG12 -3.50 -0.07 -0.01 -0.04 1.49 -2.13 2d6bA8 ILE 98 HG13 -1.08 0.28 0.02 -0.04 1.21 0.38 2d6bA8 ILE 98 HG23 -0.97 -0.01 -0.12 -0.04 0.93 -0.21 2d6bA8 ILE 98 HD13 -0.76 -0.03 -0.09 -0.04 0.88 -0.04 2d6bA8 VAL 99 H 0.12 0.71 -0.15 -0.55 8.24 8.37 2d6bA8 VAL 99 HA 0.06 0.07 0.23 -0.75 4.13 3.73 2d6bA8 VAL 99 HB 0.61 0.05 0.02 -0.04 2.12 2.76 2d6bA8 VAL 99 HG13 0.49 0.03 -0.14 -0.04 0.97 1.31 2d6bA8 VAL 99 HG23 0.02 -0.03 -0.13 -0.04 0.95 0.77 2d6bA8 SER 100 H 0.08 0.34 -0.75 -0.55 8.46 7.58 2d6bA8 SER 100 HA 0.09 0.07 0.79 -0.75 4.49 4.69 2d6bA8 SER 100 HB2 0.10 0.15 0.12 -0.04 3.95 4.28 2d6bA8 SER 100 HB3 0.08 -0.08 0.15 -0.04 3.93 4.04 2d6bA8 ASP 101 H 0.02 0.47 -0.14 -0.55 8.40 8.21 2d6bA8 ASP 101 HA 0.06 0.15 0.45 -0.75 4.63 4.53 2d6bA8 ASP 101 HB2 0.09 -0.05 0.16 -0.04 2.71 2.87 2d6bA8 ASP 101 HB3 0.19 0.11 0.12 -0.04 2.70 3.08 2d6bA8 GLY 102 H 0.03 0.03 -0.32 -0.55 8.43 7.62 2d6bA8 GLY 102 HA2 0.02 0.07 0.21 -0.51 4.01 3.80 2d6bA8 GLY 102 HA3 0.00 0.19 0.73 -0.51 4.01 4.43 2d6bA8 ASN 103 H -0.00 0.16 -0.00 -0.55 8.53 8.14 2d6bA8 ASN 103 HA 0.03 0.27 0.75 -0.75 4.76 5.07 2d6bA8 ASN 103 HB2 -0.02 0.03 -0.03 -0.04 2.88 2.82 2d6bA8 ASN 103 HB3 0.02 -0.05 0.06 -0.04 2.79 2.78 2d6bA8 ASN 103 HD21 -0.03 0.03 -0.08 -0.04 7.03 6.91 2d6bA8 ASN 103 HD22 -0.03 0.00 -0.08 -0.04 7.74 7.59 2d6bA8 GLY 104 H 0.03 0.06 -0.17 -0.55 8.43 7.80 2d6bA8 GLY 104 HA2 0.06 0.38 0.40 -0.51 4.01 4.34 2d6bA8 GLY 104 HA3 0.11 0.02 0.43 -0.51 4.01 4.07 2d6bA8 MET 105 H -0.64 0.17 0.20 -0.55 8.47 7.66 2d6bA8 MET 105 HA -0.17 0.11 0.36 -0.75 4.52 4.07 2d6bA8 MET 105 HB2 -2.66 0.02 0.09 -0.04 2.15 -0.44 2d6bA8 MET 105 HB3 -2.04 -0.03 0.11 -0.04 2.03 0.02 2d6bA8 MET 105 HG2 -1.36 0.04 -0.04 -0.04 2.63 1.23 2d6bA8 MET 105 HG3 -2.70 0.04 -0.00 -0.04 2.56 -0.14 2d6bA8 MET 105 HE3 -1.71 0.00 -0.11 -0.04 2.10 0.24 2d6bA8 ASN 106 H -0.00 0.37 -0.22 -0.55 8.53 8.14 2d6bA8 ASN 106 HA 0.41 0.02 0.40 -0.75 4.76 4.84 2d6bA8 ASN 106 HB2 0.10 0.19 0.04 -0.04 2.88 3.16 2d6bA8 ASN 106 HB3 0.14 -0.03 0.02 -0.04 2.79 2.89 2d6bA8 ASN 106 HD21 0.25 -0.06 0.02 -0.04 7.03 7.20 2d6bA8 ASN 106 HD22 0.14 0.33 0.10 -0.04 7.74 8.28 2d6bA8 ALA 107 H -0.09 0.36 -0.58 -0.55 8.40 7.54 2d6bA8 ALA 107 HA -0.13 0.04 0.40 -0.75 4.34 3.89 2d6bA8 ALA 107 HB3 -0.64 -0.00 -0.04 -0.04 1.41 0.69 2d6bA8 TRP 108 H 0.27 0.55 -0.35 -0.55 7.97 7.89 2d6bA8 TRP 108 HA 0.05 0.17 0.86 -0.75 4.62 4.94 2d6bA8 TRP 108 HB2 -0.00 0.11 0.21 -0.04 3.23 3.50 2d6bA8 TRP 108 HB3 0.07 -0.15 0.05 -0.04 3.23 3.16 2d6bA8 TRP 108 HD1 0.02 0.03 -0.02 -0.04 7.22 7.21 2d6bA8 TRP 108 HE1 -0.01 0.31 -0.03 -0.04 10.20 10.43 2d6bA8 TRP 108 HE3 -0.43 0.07 0.07 -0.04 7.59 7.26 2d6bA8 TRP 108 HZ2 -0.09 -0.03 -0.03 -0.04 7.44 7.25 2d6bA8 TRP 108 HZ3 -0.31 -0.00 -0.13 -0.04 7.13 6.65 2d6bA8 TRP 108 HH2 0.01 0.13 0.03 -0.04 7.19 7.31 2d6bA8 VAL 109 H 0.15 0.28 0.10 -0.55 8.24 8.21 2d6bA8 VAL 109 HA 0.13 0.11 0.37 -0.75 4.13 3.99 2d6bA8 VAL 109 HB 0.09 -0.01 0.05 -0.04 2.12 2.22 2d6bA8 VAL 109 HG13 0.05 0.01 -0.07 -0.04 0.97 0.92 2d6bA8 VAL 109 HG23 0.07 0.03 0.07 -0.04 0.95 1.08 2d6bA8 ALA 110 H 0.19 0.14 -0.18 -0.55 8.40 8.00 2d6bA8 ALA 110 HA 0.04 0.11 0.34 -0.75 4.34 4.08 2d6bA8 ALA 110 HB3 0.13 0.04 -0.11 -0.04 1.41 1.43 2d6bA8 TRP 111 H 0.38 0.16 -0.39 -0.55 7.97 7.57 2d6bA8 TRP 111 HA -0.03 0.03 0.48 -0.75 4.62 4.35 2d6bA8 TRP 111 HB2 -0.12 -0.04 0.09 -0.04 3.23 3.12 2d6bA8 TRP 111 HB3 0.07 0.31 0.16 -0.04 3.23 3.73 2d6bA8 TRP 111 HD1 -0.23 0.07 0.02 -0.04 7.22 7.04 2d6bA8 TRP 111 HE1 -0.12 -0.07 -0.06 -0.04 10.20 9.90 2d6bA8 TRP 111 HE3 0.02 0.20 -0.38 -0.04 7.59 7.39 2d6bA8 TRP 111 HZ2 0.13 -0.02 -0.02 -0.04 7.44 7.49 2d6bA8 TRP 111 HZ3 0.05 0.04 -0.14 -0.04 7.13 7.04 2d6bA8 TRP 111 HH2 0.15 0.04 -0.02 -0.04 7.19 7.32 2d6bA8 ARG 112 H 0.32 0.56 -0.02 -0.55 8.46 8.77 2d6bA8 ARG 112 HA -0.41 -0.05 0.41 -0.75 4.34 3.54 2d6bA8 ARG 112 HB2 0.25 0.02 0.12 -0.04 1.90 2.25 2d6bA8 ARG 112 HB3 0.08 0.10 0.15 -0.04 1.80 2.09 2d6bA8 ARG 112 HG2 -0.02 0.03 -0.13 -0.04 1.67 1.51 2d6bA8 ARG 112 HG3 -0.01 -0.06 0.06 -0.04 1.67 1.62 2d6bA8 ARG 112 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.21 2d6bA8 ARG 112 HD3 0.14 -0.03 0.03 -0.04 3.22 3.32 2d6bA8 ASN 113 H -0.04 0.49 -0.24 -0.55 8.53 8.19 2d6bA8 ASN 113 HA -0.11 0.10 0.37 -0.75 4.76 4.36 2d6bA8 ASN 113 HB2 -0.05 0.05 0.06 -0.04 2.88 2.91 2d6bA8 ASN 113 HB3 -0.08 -0.03 0.02 -0.04 2.79 2.66 2d6bA8 ASN 113 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.91 2d6bA8 ASN 113 HD22 -0.00 -0.02 -0.08 -0.04 7.74 7.60 2d6bA8 ARG 114 H -0.20 0.23 -0.23 -0.55 8.46 7.71 2d6bA8 ARG 114 HA -0.22 0.21 1.02 -0.75 4.34 4.60 2d6bA8 ARG 114 HB2 -0.33 0.09 0.02 -0.04 1.90 1.64 2d6bA8 ARG 114 HB3 -0.83 -0.08 0.07 -0.04 1.80 0.92 2d6bA8 ARG 114 HG2 -0.29 0.08 -0.21 -0.04 1.67 1.20 2d6bA8 ARG 114 HG3 -0.20 -0.12 -0.36 -0.04 1.67 0.95 2d6bA8 ARG 114 HD2 -0.19 -0.03 -0.06 -0.04 3.22 2.89 2d6bA8 ARG 114 HD3 -0.33 -0.01 -0.03 -0.04 3.22 2.80 2d6bA8 CYS 115 H -0.40 0.42 0.09 -0.55 8.50 8.06 2d6bA8 CYS 115 HA -0.05 0.18 0.91 -0.75 4.58 4.87 2d6bA8 CYS 115 HB2 -0.82 0.03 0.10 -0.04 2.97 2.23 2d6bA8 CYS 115 HB3 -0.08 -0.13 -0.03 -0.04 2.97 2.69 2d6bA8 LYS 116 H -1.06 0.57 0.18 -0.55 8.42 7.55 2d6bA8 LYS 116 HA -0.63 -0.11 0.41 -0.75 4.32 3.23 2d6bA8 LYS 116 HB2 -2.31 -0.07 0.05 -0.04 1.87 -0.50 2d6bA8 LYS 116 HB3 -0.69 0.28 0.23 -0.04 1.79 1.57 2d6bA8 LYS 116 HG2 -0.24 0.04 -0.13 -0.04 1.46 1.09 2d6bA8 LYS 116 HG3 -0.26 -0.08 0.04 -0.04 1.46 1.11 2d6bA8 LYS 116 HD2 -0.19 -0.06 0.01 -0.04 1.69 1.41 2d6bA8 LYS 116 HD3 -0.16 0.08 0.02 -0.04 1.68 1.58 2d6bA8 LYS 116 HE2 0.03 0.01 -0.02 -0.04 2.99 2.98 2d6bA8 LYS 116 HE3 0.24 -0.04 -0.00 -0.04 2.99 3.14 2d6bA8 GLY 117 H -0.10 0.05 0.23 -0.55 8.43 8.07 2d6bA8 GLY 117 HA2 -0.03 -0.04 0.33 -0.51 4.01 3.76 2d6bA8 GLY 117 HA3 -0.08 0.11 0.39 -0.51 4.01 3.92 2d6bA8 THR 118 H -0.06 0.47 -0.16 -0.55 8.28 7.99 2d6bA8 THR 118 HA 0.01 0.20 0.85 -0.75 4.39 4.69 2d6bA8 THR 118 HB 0.07 -0.14 0.08 -0.04 4.32 4.28 2d6bA8 THR 118 HG23 -0.04 0.08 -0.31 -0.04 1.22 0.91 2d6bA8 ASP 119 H 0.05 0.23 0.08 -0.55 8.40 8.22 2d6bA8 ASP 119 HA 0.06 0.06 0.50 -0.75 4.63 4.50 2d6bA8 ASP 119 HB2 0.02 0.10 0.12 -0.04 2.71 2.90 2d6bA8 ASP 119 HB3 0.01 0.07 0.22 -0.04 2.70 2.96 2d6bA8 VAL 120 H 0.13 0.44 0.16 -0.55 8.24 8.43 2d6bA8 VAL 120 HA 0.48 0.17 0.08 -0.75 4.13 4.10 2d6bA8 VAL 120 HB 0.27 -0.08 -0.40 -0.04 2.12 1.86 2d6bA8 VAL 120 HG13 0.19 0.06 -0.08 -0.04 0.97 1.10 2d6bA8 VAL 120 HG23 0.17 0.01 -0.04 -0.04 0.95 1.05 2d6bA8 GLN 121 H 0.12 0.14 -0.22 -0.55 8.47 7.96 2d6bA8 GLN 121 HA 0.14 -0.03 0.49 -0.75 4.36 4.20 2d6bA8 GLN 121 HB2 0.08 -0.00 0.08 -0.04 2.15 2.26 2d6bA8 GLN 121 HB3 0.05 0.07 -0.00 -0.04 2.02 2.10 2d6bA8 GLN 121 HG2 0.07 -0.07 0.07 -0.04 2.40 2.43 2d6bA8 GLN 121 HG3 0.05 0.05 0.00 -0.04 2.39 2.46 2d6bA8 GLN 121 HE21 0.02 0.01 -0.08 -0.04 6.97 6.89 2d6bA8 GLN 121 HE22 0.04 0.01 -0.06 -0.04 7.69 7.63 2d6bA8 ALA 122 H 0.02 0.36 -0.32 -0.55 8.40 7.91 2d6bA8 ALA 122 HA -0.09 0.01 0.47 -0.75 4.34 3.97 2d6bA8 ALA 122 HB3 -0.26 0.03 0.08 -0.04 1.41 1.22 2d6bA8 TRP 123 H 0.19 0.48 -0.42 -0.55 7.97 7.68 2d6bA8 TRP 123 HA 0.06 0.11 0.35 -0.75 4.62 4.39 2d6bA8 TRP 123 HB2 0.08 0.08 0.16 -0.04 3.23 3.50 2d6bA8 TRP 123 HB3 0.08 -0.07 0.02 -0.04 3.23 3.22 2d6bA8 TRP 123 HD1 0.08 -0.00 0.12 -0.04 7.22 7.37 2d6bA8 TRP 123 HE1 0.13 0.05 -0.05 -0.04 10.20 10.29 2d6bA8 TRP 123 HE3 0.14 -0.04 -0.01 -0.04 7.59 7.63 2d6bA8 TRP 123 HZ2 0.19 0.05 -0.03 -0.04 7.44 7.61 2d6bA8 TRP 123 HZ3 0.01 -0.01 -0.02 -0.04 7.13 7.07 2d6bA8 TRP 123 HH2 -0.18 0.03 -0.03 -0.04 7.19 6.96 2d6bA8 ILE 124 H 0.13 0.49 -0.28 -0.55 8.25 8.04 2d6bA8 ILE 124 HA 0.11 0.20 0.85 -0.75 4.18 4.57 2d6bA8 ILE 124 HB 0.07 -0.02 0.12 -0.04 1.89 2.02 2d6bA8 ILE 124 HG12 0.12 0.00 0.08 -0.04 1.49 1.65 2d6bA8 ILE 124 HG13 0.07 0.09 -0.10 -0.04 1.21 1.23 2d6bA8 ILE 124 HG23 0.13 -0.03 -0.21 -0.04 0.93 0.78 2d6bA8 ILE 124 HD13 0.09 -0.05 -0.02 -0.04 0.88 0.86 2d6bA8 ARG 125 H 0.01 0.35 -0.15 -0.55 8.46 8.11 2d6bA8 ARG 125 HA 0.01 -0.04 0.36 -0.75 4.34 3.92 2d6bA8 ARG 125 HB2 -0.02 0.02 0.12 -0.04 1.90 1.97 2d6bA8 ARG 125 HB3 -0.04 0.09 0.12 -0.04 1.80 1.93 2d6bA8 ARG 125 HG2 -0.02 0.02 -0.05 -0.04 1.67 1.57 2d6bA8 ARG 125 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.61 2d6bA8 ARG 125 HD2 -0.05 0.03 -0.00 -0.04 3.22 3.16 2d6bA8 ARG 125 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.14 2d6bA8 GLY 126 H 0.00 0.13 0.16 -0.55 8.43 8.18 2d6bA8 GLY 126 HA2 0.00 -0.01 0.35 -0.51 4.01 3.84 2d6bA8 GLY 126 HA3 -0.00 0.16 0.66 -0.51 4.01 4.32 2d6bA8 CYS 127 H 0.02 0.40 -0.39 -0.55 8.50 7.98 2d6bA8 CYS 127 HA 0.01 0.00 0.44 -0.75 4.58 4.28 2d6bA8 CYS 127 HB2 0.03 0.05 -0.01 -0.04 2.97 2.99 2d6bA8 CYS 127 HB3 0.02 -0.02 -0.10 -0.04 2.97 2.83 2d6bA8 ARG 128 H 0.01 0.13 0.12 -0.55 8.46 8.17 2d6bA8 ARG 128 HA 0.01 0.10 0.60 -0.75 4.34 4.29 2d6bA8 ARG 128 HB2 0.00 0.04 0.07 -0.04 1.90 1.98 2d6bA8 ARG 128 HB3 0.00 -0.03 0.19 -0.04 1.80 1.92 2d6bA8 ARG 128 HG2 0.00 0.00 0.02 -0.04 1.67 1.65 2d6bA8 ARG 128 HG3 0.00 0.03 -0.06 -0.04 1.67 1.60 2d6bA8 ARG 128 HD2 0.00 0.03 0.02 -0.04 3.22 3.23 2d6bA8 ARG 128 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 2d6bA8 LEU 129 H 0.01 0.23 0.01 -0.55 8.37 8.07 2d6bA8 LEU 129 HA 0.00 0.32 0.88 -0.75 4.35 4.80 2d6bA8 LEU 129 HB2 0.02 0.04 -0.04 -0.04 1.64 1.62 2d6bA8 LEU 129 HB3 0.01 -0.00 -0.02 -0.04 1.64 1.59 2d6bA8 LEU 129 HG 0.02 -0.06 -0.52 -0.04 1.64 1.03 2d6bA8 LEU 129 HD13 0.03 -0.00 -0.07 -0.04 0.93 0.85 2d6bA8 LEU 129 HD23 0.01 0.03 -0.15 -0.04 0.89 0.73