============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 11 1.000 -6.071 -8.842 -5.367 -99.200 -91.000 TRP 13 1.040 -3.417 -6.235 -2.281 -99.200 -91.000 TRP6 13 1.020 -2.020 -7.921 -3.159 -99.200 -91.000 TYR 22 0.840 1.337 -3.067 4.562 -99.200 -91.000 TYR 25 0.840 7.064 -0.067 -0.232 -99.200 -91.000 HIS 59 0.900 -6.069 -24.397 -9.307 -99.200 -91.000 TYR 72 0.840 3.600 -2.260 -12.096 -99.200 -91.000 TRP 74 1.040 -0.037 -3.187 -1.381 -99.200 -91.000 TRP6 74 1.020 2.060 -2.890 -0.343 -99.200 -91.000 PHE 75 1.000 6.138 -4.071 -3.098 -99.200 -91.000 PHE 84 1.000 -1.539 13.274 -3.113 -99.200 -91.000 TYR 93 0.840 -0.663 31.094 -3.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da6A1 GLY 1 HA2 -0.01 -0.09 0.19 -0.51 4.01 3.60 2da6A1 GLY 1 HA3 -0.01 0.21 0.19 -0.51 4.01 3.89 2da6A1 SER 2 H -0.01 0.11 0.05 -0.55 8.46 8.07 2da6A1 SER 2 HA -0.00 0.07 0.51 -0.75 4.49 4.31 2da6A1 SER 2 HB2 -0.00 0.03 0.10 -0.04 3.95 4.03 2da6A1 SER 2 HB3 -0.01 -0.01 0.18 -0.04 3.93 4.05 2da6A1 SER 3 H -0.00 0.27 0.24 -0.55 8.46 8.43 2da6A1 SER 3 HA -0.01 0.07 0.30 -0.75 4.49 4.10 2da6A1 SER 3 HB2 -0.00 0.07 -0.29 -0.04 3.95 3.68 2da6A1 SER 3 HB3 -0.01 -0.26 0.32 -0.04 3.93 3.95 2da6A1 GLY 4 H -0.01 0.32 -0.63 -0.55 8.43 7.56 2da6A1 GLY 4 HA2 -0.03 -0.05 0.37 -0.51 4.01 3.79 2da6A1 GLY 4 HA3 -0.03 0.06 0.18 -0.51 4.01 3.70 2da6A1 SER 5 H -0.03 0.22 0.04 -0.55 8.46 8.15 2da6A1 SER 5 HA -0.02 0.08 0.49 -0.75 4.49 4.29 2da6A1 SER 5 HB2 -0.01 0.25 -0.13 -0.04 3.95 4.01 2da6A1 SER 5 HB3 -0.01 -0.03 -0.18 -0.04 3.93 3.65 2da6A1 SER 6 H -0.02 0.17 0.09 -0.55 8.46 8.15 2da6A1 SER 6 HA -0.02 -0.02 0.46 -0.75 4.49 4.16 2da6A1 SER 6 HB2 -0.01 -0.00 0.13 -0.04 3.95 4.03 2da6A1 SER 6 HB3 -0.01 0.04 0.17 -0.04 3.93 4.10 2da6A1 GLY 7 H -0.02 0.09 0.16 -0.55 8.43 8.11 2da6A1 GLY 7 HA2 -0.01 0.03 0.33 -0.51 4.01 3.86 2da6A1 GLY 7 HA3 -0.01 0.11 0.42 -0.51 4.01 4.01 2da6A1 ARG 8 H -0.01 0.04 0.14 -0.55 8.46 8.08 2da6A1 ARG 8 HA -0.01 0.02 0.43 -0.75 4.34 4.03 2da6A1 ARG 8 HB2 -0.00 -0.05 0.15 -0.04 1.90 1.96 2da6A1 ARG 8 HB3 0.00 0.02 0.04 -0.04 1.80 1.82 2da6A1 ARG 8 HG2 0.01 0.03 -0.09 -0.04 1.67 1.59 2da6A1 ARG 8 HG3 0.00 -0.01 0.08 -0.04 1.67 1.71 2da6A1 ARG 8 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2da6A1 ARG 8 HD3 0.01 -0.00 0.00 -0.04 3.22 3.19 2da6A1 ASN 9 H -0.00 0.19 0.23 -0.55 8.53 8.41 2da6A1 ASN 9 HA 0.01 0.09 0.65 -0.75 4.76 4.76 2da6A1 ASN 9 HB2 0.02 -0.02 0.08 -0.04 2.88 2.91 2da6A1 ASN 9 HB3 0.01 0.14 -0.19 -0.04 2.79 2.70 2da6A1 ASN 9 HD21 0.04 0.03 -0.10 -0.04 7.03 6.95 2da6A1 ASN 9 HD22 0.04 0.07 -0.12 -0.04 7.74 7.68 2da6A1 ARG 10 H 0.02 0.13 0.14 -0.55 8.46 8.19 2da6A1 ARG 10 HA 0.04 0.02 0.53 -0.75 4.34 4.18 2da6A1 ARG 10 HB2 0.01 -0.01 0.19 -0.04 1.90 2.05 2da6A1 ARG 10 HB3 0.01 0.04 -0.00 -0.04 1.80 1.80 2da6A1 ARG 10 HG2 0.02 -0.04 0.03 -0.04 1.67 1.63 2da6A1 ARG 10 HG3 0.01 0.01 0.04 -0.04 1.67 1.70 2da6A1 ARG 10 HD2 0.01 0.01 0.00 -0.04 3.22 3.20 2da6A1 ARG 10 HD3 0.03 0.02 0.04 -0.04 3.22 3.27 2da6A1 PHE 11 H 0.12 0.17 0.30 -0.55 8.34 8.37 2da6A1 PHE 11 HA -0.10 0.25 0.91 -0.75 4.62 4.92 2da6A1 PHE 11 HB2 -0.15 0.22 0.02 -0.04 3.15 3.20 2da6A1 PHE 11 HB3 -0.16 -0.07 0.07 -0.04 3.06 2.85 2da6A1 PHE 11 HD2 -0.32 0.13 -0.23 -0.04 7.28 6.82 2da6A1 PHE 11 HE2 -1.46 -0.04 -0.36 -0.04 7.38 5.47 2da6A1 PHE 11 HZ -1.68 -0.14 -0.21 -0.04 7.32 5.25 2da6A1 LYS 12 H -0.96 0.31 0.15 -0.55 8.42 7.38 2da6A1 LYS 12 HA -0.35 0.10 0.94 -0.75 4.32 4.25 2da6A1 LYS 12 HB2 -0.16 -0.01 -0.13 -0.04 1.87 1.53 2da6A1 LYS 12 HB3 -0.26 0.01 0.06 -0.04 1.79 1.57 2da6A1 LYS 12 HG2 -0.05 -0.02 -0.02 -0.04 1.46 1.33 2da6A1 LYS 12 HG3 -0.05 0.17 -0.04 -0.04 1.46 1.50 2da6A1 LYS 12 HD2 0.06 -0.02 0.03 -0.04 1.69 1.72 2da6A1 LYS 12 HD3 0.02 0.01 0.13 -0.04 1.68 1.79 2da6A1 LYS 12 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.90 2da6A1 LYS 12 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2da6A1 TRP 13 H -0.04 0.10 0.12 -0.55 7.97 7.61 2da6A1 TRP 13 HA -0.10 0.06 0.40 -0.75 4.62 4.23 2da6A1 TRP 13 HB2 0.08 0.05 0.08 -0.04 3.23 3.40 2da6A1 TRP 13 HB3 0.03 -0.12 0.12 -0.04 3.23 3.22 2da6A1 TRP 13 HD1 0.35 0.04 0.04 -0.04 7.22 7.61 2da6A1 TRP 13 HE1 0.52 0.02 0.01 -0.04 10.20 10.71 2da6A1 TRP 13 HE3 0.15 -0.11 -0.02 -0.04 7.59 7.57 2da6A1 TRP 13 HZ2 0.14 0.22 -0.33 -0.04 7.44 7.42 2da6A1 TRP 13 HZ3 0.06 -0.02 -0.09 -0.04 7.13 7.05 2da6A1 TRP 13 HH2 -0.03 -0.08 -0.22 -0.04 7.19 6.82 2da6A1 GLY 14 H 0.34 -0.06 0.17 -0.55 8.43 8.34 2da6A1 GLY 14 HA2 0.05 0.35 0.86 -0.51 4.01 4.77 2da6A1 GLY 14 HA3 0.08 -0.01 0.38 -0.51 4.01 3.95 2da6A1 PRO 15 HA 0.05 0.14 0.43 -0.51 4.44 4.55 2da6A1 PRO 15 HB2 0.02 0.07 -0.02 -0.04 2.28 2.31 2da6A1 PRO 15 HB3 0.02 0.08 0.10 -0.04 2.02 2.19 2da6A1 PRO 15 HG2 0.02 -0.02 0.11 -0.04 2.03 2.10 2da6A1 PRO 15 HG3 0.02 0.14 0.09 -0.04 2.03 2.23 2da6A1 PRO 15 HD2 0.04 0.07 0.25 -0.04 3.68 3.99 2da6A1 PRO 15 HD3 0.03 0.24 0.20 -0.04 3.65 4.07 2da6A1 ALA 16 H 0.04 0.11 -0.08 -0.55 8.40 7.92 2da6A1 ALA 16 HA 0.01 0.21 0.64 -0.75 4.34 4.45 2da6A1 ALA 16 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 2da6A1 SER 17 H 0.07 0.05 -0.09 -0.55 8.46 7.94 2da6A1 SER 17 HA 0.02 0.09 0.34 -0.75 4.49 4.18 2da6A1 SER 17 HB2 0.27 -0.22 0.17 -0.04 3.95 4.13 2da6A1 SER 17 HB3 0.35 0.08 -0.01 -0.04 3.93 4.31 2da6A1 GLN 18 H 0.03 0.24 -0.17 -0.55 8.47 8.03 2da6A1 GLN 18 HA -0.69 0.00 0.31 -0.75 4.36 3.23 2da6A1 GLN 18 HB2 0.07 0.16 0.05 -0.04 2.15 2.39 2da6A1 GLN 18 HB3 0.21 0.03 -0.06 -0.04 2.02 2.15 2da6A1 GLN 18 HG2 -0.16 -0.08 0.04 -0.04 2.40 2.16 2da6A1 GLN 18 HG3 0.20 0.09 -0.01 -0.04 2.39 2.62 2da6A1 GLN 18 HE21 0.28 -0.02 -0.12 -0.04 6.97 7.07 2da6A1 GLN 18 HE22 0.21 0.02 -0.06 -0.04 7.69 7.82 2da6A1 GLN 19 H 0.02 0.24 -0.37 -0.55 8.47 7.81 2da6A1 GLN 19 HA 0.16 -0.01 0.36 -0.75 4.36 4.12 2da6A1 GLN 19 HB2 -0.00 0.19 0.16 -0.04 2.15 2.46 2da6A1 GLN 19 HB3 0.00 -0.04 0.04 -0.04 2.02 1.98 2da6A1 GLN 19 HG2 0.02 0.07 0.14 -0.04 2.40 2.58 2da6A1 GLN 19 HG3 -0.00 0.01 0.12 -0.04 2.39 2.47 2da6A1 GLN 19 HE21 -0.03 0.01 0.03 -0.04 6.97 6.94 2da6A1 GLN 19 HE22 -0.06 -0.01 0.02 -0.04 7.69 7.59 2da6A1 ILE 20 H -0.07 0.51 -0.18 -0.55 8.25 7.96 2da6A1 ILE 20 HA -0.04 -0.01 0.39 -0.75 4.18 3.76 2da6A1 ILE 20 HB -0.13 0.14 0.17 -0.04 1.89 2.03 2da6A1 ILE 20 HG12 -0.02 -0.03 -0.02 -0.04 1.49 1.39 2da6A1 ILE 20 HG13 -0.03 0.11 0.05 -0.04 1.21 1.30 2da6A1 ILE 20 HG23 -0.05 -0.03 -0.08 -0.04 0.93 0.73 2da6A1 ILE 20 HD13 0.00 -0.05 -0.26 -0.04 0.88 0.53 2da6A1 LEU 21 H -0.46 0.52 -0.12 -0.55 8.37 7.76 2da6A1 LEU 21 HA -0.38 -0.01 0.40 -0.75 4.35 3.60 2da6A1 LEU 21 HB2 -2.04 0.13 0.13 -0.04 1.64 -0.19 2da6A1 LEU 21 HB3 -2.22 -0.04 0.04 -0.04 1.64 -0.63 2da6A1 LEU 21 HG -1.07 0.15 -0.09 -0.04 1.64 0.59 2da6A1 LEU 21 HD13 -3.11 -0.03 -0.05 -0.04 0.93 -2.31 2da6A1 LEU 21 HD23 -0.58 -0.03 -0.06 -0.04 0.89 0.18 2da6A1 TYR 22 H -0.29 0.50 -0.13 -0.55 8.29 7.82 2da6A1 TYR 22 HA 0.07 0.03 0.43 -0.75 4.56 4.34 2da6A1 TYR 22 HB2 -0.06 0.17 0.19 -0.04 3.06 3.32 2da6A1 TYR 22 HB3 0.01 -0.02 0.01 -0.04 2.98 2.94 2da6A1 TYR 22 HD2 -0.04 0.04 -0.16 -0.04 7.15 6.95 2da6A1 TYR 22 HE2 0.02 -0.04 -0.09 -0.04 6.85 6.69 2da6A1 GLN 23 H 0.06 0.61 -0.02 -0.55 8.47 8.57 2da6A1 GLN 23 HA 0.08 0.01 0.37 -0.75 4.36 4.06 2da6A1 GLN 23 HB2 0.02 0.12 0.17 -0.04 2.15 2.41 2da6A1 GLN 23 HB3 0.03 -0.03 -0.01 -0.04 2.02 1.97 2da6A1 GLN 23 HG2 0.04 -0.01 0.04 -0.04 2.40 2.43 2da6A1 GLN 23 HG3 0.02 -0.03 -0.01 -0.04 2.39 2.33 2da6A1 GLN 23 HE21 0.04 0.00 0.00 -0.04 6.97 6.97 2da6A1 GLN 23 HE22 0.03 -0.01 0.01 -0.04 7.69 7.68 2da6A1 ALA 24 H 0.04 0.36 -0.49 -0.55 8.40 7.77 2da6A1 ALA 24 HA 0.09 0.05 0.61 -0.75 4.34 4.33 2da6A1 ALA 24 HB3 0.15 0.03 0.03 -0.04 1.41 1.58 2da6A1 TYR 25 H 0.20 0.63 0.09 -0.55 8.29 8.66 2da6A1 TYR 25 HA 0.35 0.32 0.46 -0.75 4.56 4.93 2da6A1 TYR 25 HB2 -0.38 0.00 0.13 -0.04 3.06 2.77 2da6A1 TYR 25 HB3 0.03 -0.02 0.12 -0.04 2.98 3.07 2da6A1 TYR 25 HD2 -0.64 -0.02 -0.20 -0.04 7.15 6.25 2da6A1 TYR 25 HE2 -0.09 0.04 0.01 -0.04 6.85 6.78 2da6A1 ASP 26 H 0.22 0.67 -0.19 -0.55 8.40 8.56 2da6A1 ASP 26 HA 0.20 0.00 0.30 -0.75 4.63 4.38 2da6A1 ASP 26 HB2 0.15 0.14 0.06 -0.04 2.71 3.02 2da6A1 ASP 26 HB3 0.09 0.03 -0.06 -0.04 2.70 2.73 2da6A1 ARG 27 H 0.10 0.19 -0.58 -0.55 8.46 7.61 2da6A1 ARG 27 HA 0.04 0.07 0.62 -0.75 4.34 4.31 2da6A1 ARG 27 HB2 0.04 0.05 0.13 -0.04 1.90 2.08 2da6A1 ARG 27 HB3 0.03 -0.09 0.04 -0.04 1.80 1.74 2da6A1 ARG 27 HG2 0.04 -0.07 -0.01 -0.04 1.67 1.59 2da6A1 ARG 27 HG3 0.06 0.27 0.11 -0.04 1.67 2.06 2da6A1 ARG 27 HD2 0.04 0.03 0.07 -0.04 3.22 3.32 2da6A1 ARG 27 HD3 0.03 -0.09 0.02 -0.04 3.22 3.14 2da6A1 GLN 28 H 0.06 0.68 0.05 -0.55 8.47 8.71 2da6A1 GLN 28 HA -0.03 0.11 0.90 -0.75 4.36 4.58 2da6A1 GLN 28 HB2 -0.00 0.00 -0.12 -0.04 2.15 1.99 2da6A1 GLN 28 HB3 0.01 0.01 0.02 -0.04 2.02 2.02 2da6A1 GLN 28 HG2 -0.04 -0.12 -0.27 -0.04 2.40 1.93 2da6A1 GLN 28 HG3 -0.05 -0.19 -0.55 -0.04 2.39 1.56 2da6A1 GLN 28 HE21 -0.01 0.01 0.02 -0.04 6.97 6.94 2da6A1 GLN 28 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.57 2da6A1 LYS 29 H -0.10 0.13 0.08 -0.55 8.42 7.97 2da6A1 LYS 29 HA -0.87 0.19 0.54 -0.75 4.32 3.43 2da6A1 LYS 29 HB2 -0.11 -0.06 0.04 -0.04 1.87 1.71 2da6A1 LYS 29 HB3 -0.23 0.01 0.07 -0.04 1.79 1.59 2da6A1 LYS 29 HG2 -0.12 0.02 -0.00 -0.04 1.46 1.31 2da6A1 LYS 29 HG3 -0.05 -0.03 0.02 -0.04 1.46 1.36 2da6A1 LYS 29 HD2 0.04 -0.05 -0.01 -0.04 1.69 1.63 2da6A1 LYS 29 HD3 -0.35 0.03 -0.03 -0.04 1.68 1.29 2da6A1 LYS 29 HE2 0.18 -0.03 -0.07 -0.04 2.99 3.03 2da6A1 LYS 29 HE3 0.00 0.12 -0.12 -0.04 2.99 2.95 2da6A1 ASN 30 H -0.07 0.01 -0.19 -0.55 8.53 7.74 2da6A1 ASN 30 HA -0.03 0.28 0.87 -0.75 4.76 5.12 2da6A1 ASN 30 HB2 -0.03 -0.01 0.03 -0.04 2.88 2.83 2da6A1 ASN 30 HB3 -0.02 0.06 -0.07 -0.04 2.79 2.72 2da6A1 ASN 30 HD21 -0.02 0.01 0.06 -0.04 7.03 7.03 2da6A1 ASN 30 HD22 -0.03 -0.05 0.20 -0.04 7.74 7.82 2da6A1 PRO 31 HA -0.11 -0.01 0.43 -0.51 4.44 4.24 2da6A1 PRO 31 HB2 -0.30 -0.16 -0.12 -0.04 2.28 1.66 2da6A1 PRO 31 HB3 -0.26 0.12 -0.08 -0.04 2.02 1.76 2da6A1 PRO 31 HG2 -0.73 -0.03 0.02 -0.04 2.03 1.24 2da6A1 PRO 31 HG3 -2.12 0.10 -0.07 -0.04 2.03 -0.10 2da6A1 PRO 31 HD2 -0.24 0.15 0.09 -0.04 3.68 3.64 2da6A1 PRO 31 HD3 -0.11 0.34 -0.40 -0.04 3.65 3.44 2da6A1 SER 32 H -0.07 0.07 0.23 -0.55 8.46 8.15 2da6A1 SER 32 HA -0.04 0.31 0.67 -0.75 4.49 4.68 2da6A1 SER 32 HB2 -0.03 -0.02 0.18 -0.04 3.95 4.05 2da6A1 SER 32 HB3 -0.02 -0.11 0.21 -0.04 3.93 3.97 2da6A1 LYS 33 H -0.02 0.25 0.15 -0.55 8.42 8.25 2da6A1 LYS 33 HA -0.01 0.08 0.33 -0.75 4.32 3.95 2da6A1 LYS 33 HB2 -0.01 0.06 0.15 -0.04 1.87 2.03 2da6A1 LYS 33 HB3 -0.01 -0.00 0.07 -0.04 1.79 1.80 2da6A1 LYS 33 HG2 -0.01 0.04 -0.01 -0.04 1.46 1.44 2da6A1 LYS 33 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 2da6A1 LYS 33 HD2 -0.01 -0.03 0.07 -0.04 1.69 1.68 2da6A1 LYS 33 HD3 -0.01 0.03 0.04 -0.04 1.68 1.70 2da6A1 LYS 33 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.94 2da6A1 LYS 33 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 2da6A1 GLU 34 H -0.02 -0.03 -0.57 -0.55 8.60 7.44 2da6A1 GLU 34 HA -0.01 0.15 0.56 -0.75 4.29 4.23 2da6A1 GLU 34 HB2 -0.02 -0.08 0.08 -0.04 2.09 2.03 2da6A1 GLU 34 HB3 -0.01 0.08 -0.01 -0.04 1.99 2.00 2da6A1 GLU 34 HG2 -0.01 0.04 -0.05 -0.04 2.34 2.28 2da6A1 GLU 34 HG3 -0.01 -0.05 0.00 -0.04 2.34 2.24 2da6A1 GLU 35 H -0.04 -0.05 -0.02 -0.55 8.60 7.94 2da6A1 GLU 35 HA -0.03 0.11 0.37 -0.75 4.29 3.99 2da6A1 GLU 35 HB2 -0.10 -0.23 0.22 -0.04 2.09 1.94 2da6A1 GLU 35 HB3 -0.08 0.16 0.01 -0.04 1.99 2.05 2da6A1 GLU 35 HG2 -0.04 -0.10 0.13 -0.04 2.34 2.29 2da6A1 GLU 35 HG3 -0.04 0.08 0.09 -0.04 2.34 2.43 2da6A1 ARG 36 H -0.11 0.48 -0.23 -0.55 8.46 8.05 2da6A1 ARG 36 HA -0.18 0.07 0.24 -0.75 4.34 3.71 2da6A1 ARG 36 HB2 -0.06 0.06 -0.18 -0.04 1.90 1.67 2da6A1 ARG 36 HB3 -0.04 -0.06 -0.14 -0.04 1.80 1.53 2da6A1 ARG 36 HG2 -0.37 -0.02 -0.10 -0.04 1.67 1.14 2da6A1 ARG 36 HG3 -0.19 0.31 -0.18 -0.04 1.67 1.57 2da6A1 ARG 36 HD2 0.03 -0.00 -0.06 -0.04 3.22 3.15 2da6A1 ARG 36 HD3 -0.04 0.03 -0.15 -0.04 3.22 3.02 2da6A1 GLU 37 H -0.03 0.32 -0.43 -0.55 8.60 7.91 2da6A1 GLU 37 HA 0.00 -0.07 0.37 -0.75 4.29 3.84 2da6A1 GLU 37 HB2 -0.01 0.22 0.27 -0.04 2.09 2.53 2da6A1 GLU 37 HB3 -0.00 -0.07 0.02 -0.04 1.99 1.90 2da6A1 GLU 37 HG2 -0.01 -0.12 0.15 -0.04 2.34 2.32 2da6A1 GLU 37 HG3 -0.01 0.04 0.13 -0.04 2.34 2.47 2da6A1 ALA 38 H -0.01 0.63 -0.17 -0.55 8.40 8.30 2da6A1 ALA 38 HA 0.00 -0.05 0.35 -0.75 4.34 3.89 2da6A1 ALA 38 HB3 -0.01 0.05 0.12 -0.04 1.41 1.54 2da6A1 LEU 39 H -0.01 0.50 -0.92 -0.55 8.37 7.39 2da6A1 LEU 39 HA -0.01 0.07 0.72 -0.75 4.35 4.38 2da6A1 LEU 39 HB2 0.00 0.08 0.04 -0.04 1.64 1.73 2da6A1 LEU 39 HB3 -0.05 -0.10 0.01 -0.04 1.64 1.45 2da6A1 LEU 39 HG -0.04 0.27 -0.00 -0.04 1.64 1.83 2da6A1 LEU 39 HD13 0.05 -0.03 -0.06 -0.04 0.93 0.85 2da6A1 LEU 39 HD23 0.00 0.01 -0.21 -0.04 0.89 0.65 2da6A1 VAL 40 H 0.02 0.51 0.14 -0.55 8.24 8.36 2da6A1 VAL 40 HA 0.10 -0.03 0.34 -0.75 4.13 3.78 2da6A1 VAL 40 HB 0.03 0.11 0.17 -0.04 2.12 2.38 2da6A1 VAL 40 HG13 0.03 0.01 -0.19 -0.04 0.97 0.78 2da6A1 VAL 40 HG23 0.05 -0.01 -0.27 -0.04 0.95 0.68 2da6A1 GLU 41 H 0.03 0.50 -0.07 -0.55 8.60 8.52 2da6A1 GLU 41 HA 0.03 0.11 0.55 -0.75 4.29 4.22 2da6A1 GLU 41 HB2 0.02 0.03 -0.02 -0.04 2.09 2.07 2da6A1 GLU 41 HB3 0.02 0.00 0.02 -0.04 1.99 2.00 2da6A1 GLU 41 HG2 0.01 0.14 0.00 -0.04 2.34 2.45 2da6A1 GLU 41 HG3 0.01 0.05 -0.03 -0.04 2.34 2.34 2da6A1 GLU 42 H 0.02 0.27 -0.22 -0.55 8.60 8.13 2da6A1 GLU 42 HA 0.02 0.04 0.38 -0.75 4.29 3.98 2da6A1 GLU 42 HB2 0.01 0.22 0.24 -0.04 2.09 2.51 2da6A1 GLU 42 HB3 0.01 -0.02 0.19 -0.04 1.99 2.13 2da6A1 GLU 42 HG2 -0.00 0.03 0.01 -0.04 2.34 2.34 2da6A1 GLU 42 HG3 0.01 -0.09 -0.08 -0.04 2.34 2.13 2da6A1 CYS 43 H 0.05 0.46 -0.31 -0.55 8.50 8.16 2da6A1 CYS 43 HA 0.06 -0.02 0.40 -0.75 4.58 4.27 2da6A1 CYS 43 HB2 0.17 0.12 0.19 -0.04 2.97 3.40 2da6A1 CYS 43 HB3 0.26 -0.10 0.02 -0.04 2.97 3.11 2da6A1 ASN 44 H 0.10 0.40 -0.07 -0.55 8.53 8.41 2da6A1 ASN 44 HA 0.08 0.01 0.38 -0.75 4.76 4.47 2da6A1 ASN 44 HB2 0.05 0.22 0.23 -0.04 2.88 3.34 2da6A1 ASN 44 HB3 0.04 -0.07 0.05 -0.04 2.79 2.77 2da6A1 ASN 44 HD21 0.05 0.17 0.14 -0.04 7.03 7.34 2da6A1 ASN 44 HD22 0.04 0.32 0.28 -0.04 7.74 8.33 2da6A1 ARG 45 H 0.04 0.39 -0.72 -0.55 8.46 7.62 2da6A1 ARG 45 HA 0.02 -0.02 0.52 -0.75 4.34 4.11 2da6A1 ARG 45 HB2 0.02 0.04 0.12 -0.04 1.90 2.03 2da6A1 ARG 45 HB3 0.02 0.17 0.24 -0.04 1.80 2.19 2da6A1 ARG 45 HG2 0.01 -0.03 -0.33 -0.04 1.67 1.29 2da6A1 ARG 45 HG3 0.01 -0.06 0.03 -0.04 1.67 1.61 2da6A1 ARG 45 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 2da6A1 ARG 45 HD3 0.01 0.03 0.04 -0.04 3.22 3.27 2da6A1 ALA 46 H 0.03 0.71 0.17 -0.55 8.40 8.76 2da6A1 ALA 46 HA 0.02 0.02 0.42 -0.75 4.34 4.04 2da6A1 ALA 46 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 2da6A1 GLU 47 H 0.05 0.69 -0.33 -0.55 8.60 8.46 2da6A1 GLU 47 HA 0.03 -0.07 0.40 -0.75 4.29 3.90 2da6A1 GLU 47 HB2 0.05 0.17 0.07 -0.04 2.09 2.34 2da6A1 GLU 47 HB3 0.04 0.02 0.00 -0.04 1.99 2.00 2da6A1 GLU 47 HG2 0.09 -0.22 0.02 -0.04 2.34 2.18 2da6A1 GLU 47 HG3 0.11 0.14 -0.24 -0.04 2.34 2.31 2da6A1 CYS 48 H 0.02 0.44 -0.28 -0.55 8.50 8.13 2da6A1 CYS 48 HA -0.01 -0.03 0.26 -0.75 4.58 4.05 2da6A1 CYS 48 HB2 0.00 0.13 -0.16 -0.04 2.97 2.90 2da6A1 CYS 48 HB3 -0.01 -0.10 -1.15 -0.04 2.97 1.67 2da6A1 LEU 49 H 0.01 0.36 -0.24 -0.55 8.37 7.95 2da6A1 LEU 49 HA 0.00 0.18 0.36 -0.75 4.35 4.14 2da6A1 LEU 49 HB2 0.01 -0.02 0.18 -0.04 1.64 1.77 2da6A1 LEU 49 HB3 0.01 -0.02 0.04 -0.04 1.64 1.62 2da6A1 LEU 49 HG 0.01 0.15 -0.04 -0.04 1.64 1.72 2da6A1 LEU 49 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.85 2da6A1 LEU 49 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 2da6A1 GLN 50 H 0.01 0.56 0.04 -0.55 8.47 8.53 2da6A1 GLN 50 HA 0.01 0.03 0.40 -0.75 4.36 4.05 2da6A1 GLN 50 HB2 0.01 -0.04 0.08 -0.04 2.15 2.16 2da6A1 GLN 50 HB3 0.01 -0.03 0.15 -0.04 2.02 2.12 2da6A1 GLN 50 HG2 0.01 0.18 0.23 -0.04 2.40 2.78 2da6A1 GLN 50 HG3 0.01 0.06 -0.06 -0.04 2.39 2.35 2da6A1 GLN 50 HE21 0.03 0.36 -0.37 -0.04 6.97 6.95 2da6A1 GLN 50 HE22 0.04 -0.45 -0.01 -0.04 7.69 7.23 2da6A1 ARG 51 H 0.00 0.42 -0.37 -0.55 8.46 7.97 2da6A1 ARG 51 HA -0.00 0.06 0.55 -0.75 4.34 4.19 2da6A1 ARG 51 HB2 -0.00 0.23 0.17 -0.04 1.90 2.25 2da6A1 ARG 51 HB3 -0.01 -0.09 0.18 -0.04 1.80 1.85 2da6A1 ARG 51 HG2 -0.01 -0.03 0.07 -0.04 1.67 1.66 2da6A1 ARG 51 HG3 0.00 -0.08 0.03 -0.04 1.67 1.58 2da6A1 ARG 51 HD2 0.00 0.09 -0.03 -0.04 3.22 3.25 2da6A1 ARG 51 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 2da6A1 GLY 52 H 0.00 0.40 -0.89 -0.55 8.43 7.39 2da6A1 GLY 52 HA2 -0.00 0.01 0.41 -0.51 4.01 3.91 2da6A1 GLY 52 HA3 -0.00 -0.02 0.54 -0.51 4.01 4.02 2da6A1 VAL 53 H -0.01 -0.01 -0.88 -0.55 8.24 6.79 2da6A1 VAL 53 HA -0.01 -0.02 0.32 -0.75 4.13 3.66 2da6A1 VAL 53 HB -0.02 -0.10 -0.05 -0.04 2.12 1.91 2da6A1 VAL 53 HG13 -0.04 -0.01 0.05 -0.04 0.97 0.93 2da6A1 VAL 53 HG23 -0.02 0.01 -0.00 -0.04 0.95 0.91 2da6A1 SER 54 H -0.02 0.07 0.12 -0.55 8.46 8.08 2da6A1 SER 54 HA -0.00 0.33 0.75 -0.75 4.49 4.82 2da6A1 SER 54 HB2 -0.00 0.09 0.07 -0.04 3.95 4.07 2da6A1 SER 54 HB3 -0.00 -0.16 0.03 -0.04 3.93 3.75 2da6A1 PRO 55 HA 0.00 0.15 0.44 -0.51 4.44 4.52 2da6A1 PRO 55 HB2 0.01 0.02 0.09 -0.04 2.28 2.35 2da6A1 PRO 55 HB3 0.01 0.09 0.16 -0.04 2.02 2.24 2da6A1 PRO 55 HG2 0.01 0.02 -0.00 -0.04 2.03 2.01 2da6A1 PRO 55 HG3 0.01 0.08 0.05 -0.04 2.03 2.13 2da6A1 PRO 55 HD2 0.00 0.08 0.20 -0.04 3.68 3.93 2da6A1 PRO 55 HD3 0.00 0.30 0.15 -0.04 3.65 4.06 2da6A1 SER 56 H 0.01 0.07 -0.72 -0.55 8.46 7.27 2da6A1 SER 56 HA 0.04 0.22 0.82 -0.75 4.49 4.82 2da6A1 SER 56 HB2 0.02 0.01 -0.02 -0.04 3.95 3.92 2da6A1 SER 56 HB3 0.03 0.02 -0.02 -0.04 3.93 3.92 2da6A1 LYS 57 H -0.03 0.41 -0.23 -0.55 8.42 8.02 2da6A1 LYS 57 HA -0.03 0.21 0.81 -0.75 4.32 4.56 2da6A1 LYS 57 HB2 -0.12 0.04 0.10 -0.04 1.87 1.85 2da6A1 LYS 57 HB3 -0.22 0.01 0.17 -0.04 1.79 1.71 2da6A1 LYS 57 HG2 0.02 -0.19 -0.46 -0.04 1.46 0.79 2da6A1 LYS 57 HG3 0.01 0.03 -0.04 -0.04 1.46 1.42 2da6A1 LYS 57 HD2 0.18 -0.01 -0.00 -0.04 1.69 1.82 2da6A1 LYS 57 HD3 0.27 0.18 0.02 -0.04 1.68 2.11 2da6A1 LYS 57 HE2 0.05 -0.03 -0.07 -0.04 2.99 2.90 2da6A1 LYS 57 HE3 0.07 0.01 -0.02 -0.04 2.99 3.01 2da6A1 ALA 58 H -0.04 0.21 -0.16 -0.55 8.40 7.86 2da6A1 ALA 58 HA -0.08 0.11 0.38 -0.75 4.34 3.99 2da6A1 ALA 58 HB3 0.01 0.05 0.03 -0.04 1.41 1.46 2da6A1 HIS 59 H -0.03 0.09 -0.48 -0.55 8.41 7.43 2da6A1 HIS 59 HA 0.01 0.04 0.26 -0.75 4.63 4.19 2da6A1 HIS 59 HB2 0.00 0.05 0.02 -0.04 3.26 3.29 2da6A1 HIS 59 HB3 0.01 -0.00 0.04 -0.04 3.20 3.20 2da6A1 HIS 59 HD2 0.01 0.03 -0.03 -0.04 6.97 6.92 2da6A1 HIS 59 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 2da6A1 GLY 60 H -0.49 0.47 -0.72 -0.55 8.43 7.15 2da6A1 GLY 60 HA2 0.01 0.07 0.49 -0.51 4.01 4.06 2da6A1 GLY 60 HA3 -0.13 0.04 0.27 -0.51 4.01 3.68 2da6A1 LEU 61 H -0.07 0.40 0.03 -0.55 8.37 8.17 2da6A1 LEU 61 HA -0.02 0.01 0.25 -0.75 4.35 3.84 2da6A1 LEU 61 HB2 0.01 0.07 -0.06 -0.04 1.64 1.62 2da6A1 LEU 61 HB3 0.02 -0.12 -0.72 -0.04 1.64 0.79 2da6A1 LEU 61 HG -0.03 -0.03 0.10 -0.04 1.64 1.64 2da6A1 LEU 61 HD13 0.02 0.03 0.09 -0.04 0.93 1.03 2da6A1 LEU 61 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.79 2da6A1 GLY 62 H 0.01 0.19 -0.83 -0.55 8.43 7.25 2da6A1 GLY 62 HA2 0.02 0.06 0.29 -0.51 4.01 3.87 2da6A1 GLY 62 HA3 0.02 0.06 0.43 -0.51 4.01 4.00 2da6A1 SER 63 H 0.01 0.21 0.33 -0.55 8.46 8.46 2da6A1 SER 63 HA 0.05 0.07 0.41 -0.75 4.49 4.26 2da6A1 SER 63 HB2 -0.00 0.00 0.19 -0.04 3.95 4.11 2da6A1 SER 63 HB3 0.00 0.08 0.14 -0.04 3.93 4.11 2da6A1 ASN 64 H 0.02 0.67 -0.50 -0.55 8.53 8.18 2da6A1 ASN 64 HA -0.06 0.15 0.75 -0.75 4.76 4.85 2da6A1 ASN 64 HB2 -0.01 0.09 0.07 -0.04 2.88 2.99 2da6A1 ASN 64 HB3 -0.04 -0.08 0.14 -0.04 2.79 2.77 2da6A1 ASN 64 HD21 -0.14 -0.02 0.04 -0.04 7.03 6.87 2da6A1 ASN 64 HD22 -0.12 -0.02 -0.00 -0.04 7.74 7.56 2da6A1 LEU 65 H 0.09 0.55 -0.68 -0.55 8.37 7.79 2da6A1 LEU 65 HA 0.06 0.01 0.56 -0.75 4.35 4.23 2da6A1 LEU 65 HB2 0.03 -0.14 -0.10 -0.04 1.64 1.39 2da6A1 LEU 65 HB3 0.02 0.18 0.00 -0.04 1.64 1.80 2da6A1 LEU 65 HG 0.01 0.12 -0.18 -0.04 1.64 1.56 2da6A1 LEU 65 HD13 0.03 -0.00 -0.20 -0.04 0.93 0.71 2da6A1 LEU 65 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.75 2da6A1 VAL 66 H 0.06 0.10 0.17 -0.55 8.24 8.02 2da6A1 VAL 66 HA -0.25 0.13 0.71 -0.75 4.13 3.96 2da6A1 VAL 66 HB 0.12 0.08 0.15 -0.04 2.12 2.44 2da6A1 VAL 66 HG13 0.27 0.01 -0.07 -0.04 0.97 1.14 2da6A1 VAL 66 HG23 0.26 0.00 -0.06 -0.04 0.95 1.11 2da6A1 THR 67 H -0.11 0.14 0.20 -0.55 8.28 7.95 2da6A1 THR 67 HA 0.00 0.20 0.73 -0.75 4.39 4.56 2da6A1 THR 67 HB -0.03 0.30 0.15 -0.04 4.32 4.70 2da6A1 THR 67 HG23 -0.04 0.06 -0.34 -0.04 1.22 0.85 2da6A1 GLU 68 H 0.01 0.31 0.17 -0.55 8.60 8.54 2da6A1 GLU 68 HA 0.04 0.02 0.26 -0.75 4.29 3.86 2da6A1 GLU 68 HB2 0.00 0.08 0.16 -0.04 2.09 2.29 2da6A1 GLU 68 HB3 -0.01 0.06 0.05 -0.04 1.99 2.05 2da6A1 GLU 68 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.28 2da6A1 GLU 68 HG3 0.01 -0.02 0.01 -0.04 2.34 2.29 2da6A1 VAL 69 H -0.01 0.15 -0.43 -0.55 8.24 7.40 2da6A1 VAL 69 HA 0.01 0.08 0.40 -0.75 4.13 3.87 2da6A1 VAL 69 HB -0.05 -0.02 0.07 -0.04 2.12 2.07 2da6A1 VAL 69 HG13 -0.02 0.02 -0.16 -0.04 0.97 0.76 2da6A1 VAL 69 HG23 -0.09 0.03 0.01 -0.04 0.95 0.85 2da6A1 ARG 70 H -0.06 0.12 0.00 -0.55 8.46 7.97 2da6A1 ARG 70 HA -0.07 0.06 0.37 -0.75 4.34 3.94 2da6A1 ARG 70 HB2 -0.07 -0.07 0.19 -0.04 1.90 1.91 2da6A1 ARG 70 HB3 -0.79 0.04 0.02 -0.04 1.80 1.03 2da6A1 ARG 70 HG2 -0.35 -0.05 0.14 -0.04 1.67 1.37 2da6A1 ARG 70 HG3 -0.58 -0.03 0.21 -0.04 1.67 1.23 2da6A1 ARG 70 HD2 -1.13 0.20 0.00 -0.04 3.22 2.25 2da6A1 ARG 70 HD3 -3.05 -0.02 -0.04 -0.04 3.22 0.06 2da6A1 VAL 71 H 0.25 0.37 -0.31 -0.55 8.24 7.99 2da6A1 VAL 71 HA 0.47 0.01 0.41 -0.75 4.13 4.27 2da6A1 VAL 71 HB 0.11 0.11 -0.03 -0.04 2.12 2.27 2da6A1 VAL 71 HG13 0.08 -0.02 -0.01 -0.04 0.97 0.99 2da6A1 VAL 71 HG23 0.21 -0.03 -0.20 -0.04 0.95 0.89 2da6A1 TYR 72 H 0.30 0.45 -0.14 -0.55 8.29 8.35 2da6A1 TYR 72 HA 0.11 0.03 0.43 -0.75 4.56 4.37 2da6A1 TYR 72 HB2 0.04 -0.03 0.10 -0.04 3.06 3.12 2da6A1 TYR 72 HB3 0.07 0.08 0.29 -0.04 2.98 3.37 2da6A1 TYR 72 HD2 0.06 0.03 -0.21 -0.04 7.15 6.99 2da6A1 TYR 72 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.79 2da6A1 ASN 73 H 0.41 0.63 -0.15 -0.55 8.53 8.88 2da6A1 ASN 73 HA 0.21 0.05 0.51 -0.75 4.76 4.78 2da6A1 ASN 73 HB2 0.29 0.12 0.16 -0.04 2.88 3.41 2da6A1 ASN 73 HB3 0.24 -0.02 -0.01 -0.04 2.79 2.96 2da6A1 ASN 73 HD21 0.18 -0.01 -0.02 -0.04 7.03 7.14 2da6A1 ASN 73 HD22 0.19 -0.01 0.02 -0.04 7.74 7.90 2da6A1 TRP 74 H 0.60 0.57 0.04 -0.55 7.97 8.63 2da6A1 TRP 74 HA 0.17 0.01 0.41 -0.75 4.62 4.46 2da6A1 TRP 74 HB2 0.50 0.03 0.14 -0.04 3.23 3.86 2da6A1 TRP 74 HB3 0.15 0.07 0.17 -0.04 3.23 3.58 2da6A1 TRP 74 HD1 -0.06 -0.01 0.03 -0.04 7.22 7.14 2da6A1 TRP 74 HE1 -0.42 -0.00 -0.01 -0.04 10.20 9.72 2da6A1 TRP 74 HE3 -0.61 0.08 -0.23 -0.04 7.59 6.79 2da6A1 TRP 74 HZ2 -1.79 0.00 -0.06 -0.04 7.44 5.55 2da6A1 TRP 74 HZ3 -1.29 0.09 -0.07 -0.04 7.13 5.82 2da6A1 TRP 74 HH2 -1.03 0.02 -0.15 -0.04 7.19 6.00 2da6A1 PHE 75 H 0.73 0.60 -0.13 -0.55 8.34 8.99 2da6A1 PHE 75 HA 0.19 0.02 0.43 -0.75 4.62 4.51 2da6A1 PHE 75 HB2 0.15 0.13 0.17 -0.04 3.15 3.56 2da6A1 PHE 75 HB3 0.12 0.06 0.04 -0.04 3.06 3.24 2da6A1 PHE 75 HD2 0.23 0.22 0.10 -0.04 7.28 7.79 2da6A1 PHE 75 HE2 -0.07 0.11 0.00 -0.04 7.38 7.38 2da6A1 PHE 75 HZ 0.06 -0.05 -0.08 -0.04 7.32 7.21 2da6A1 ALA 76 H 0.07 0.32 -0.40 -0.55 8.40 7.85 2da6A1 ALA 76 HA -0.05 0.04 0.47 -0.75 4.34 4.05 2da6A1 ALA 76 HB3 -0.16 0.04 0.17 -0.04 1.41 1.42 2da6A1 ASN 77 H -0.08 0.62 -0.06 -0.55 8.53 8.46 2da6A1 ASN 77 HA -0.07 0.03 0.54 -0.75 4.76 4.51 2da6A1 ASN 77 HB2 -0.05 0.08 0.14 -0.04 2.88 3.01 2da6A1 ASN 77 HB3 -0.28 0.07 0.09 -0.04 2.79 2.63 2da6A1 ASN 77 HD21 -0.01 0.01 0.04 -0.04 7.03 7.03 2da6A1 ASN 77 HD22 -0.00 -0.00 0.02 -0.04 7.74 7.71 2da6A1 ARG 78 H -0.47 0.58 -0.10 -0.55 8.46 7.91 2da6A1 ARG 78 HA -0.51 -0.01 0.45 -0.75 4.34 3.51 2da6A1 ARG 78 HB2 -0.81 0.16 0.14 -0.04 1.90 1.35 2da6A1 ARG 78 HB3 -1.18 -0.04 0.09 -0.04 1.80 0.63 2da6A1 ARG 78 HG2 -1.72 0.10 0.12 -0.04 1.67 0.12 2da6A1 ARG 78 HG3 -3.60 -0.05 -0.07 -0.04 1.67 -2.10 2da6A1 ARG 78 HD2 -1.60 -0.01 -0.02 -0.04 3.22 1.54 2da6A1 ARG 78 HD3 -0.88 -0.02 0.04 -0.04 3.22 2.32 2da6A1 ARG 79 H -0.10 0.30 -0.54 -0.55 8.46 7.56 2da6A1 ARG 79 HA 0.04 0.11 0.73 -0.75 4.34 4.47 2da6A1 ARG 79 HB2 0.04 0.16 0.18 -0.04 1.90 2.24 2da6A1 ARG 79 HB3 0.03 -0.06 0.01 -0.04 1.80 1.74 2da6A1 ARG 79 HG2 0.17 -0.05 0.03 -0.04 1.67 1.78 2da6A1 ARG 79 HG3 0.26 0.14 0.03 -0.04 1.67 2.07 2da6A1 ARG 79 HD2 0.03 0.04 -0.06 -0.04 3.22 3.18 2da6A1 ARG 79 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.20 2da6A1 LYS 80 H -0.05 0.29 -0.11 -0.55 8.42 8.00 2da6A1 LYS 80 HA 0.01 0.09 0.56 -0.75 4.32 4.22 2da6A1 LYS 80 HB2 -0.01 0.06 0.27 -0.04 1.87 2.14 2da6A1 LYS 80 HB3 0.04 -0.05 0.01 -0.04 1.79 1.76 2da6A1 LYS 80 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 2da6A1 LYS 80 HG3 -0.00 0.07 0.05 -0.04 1.46 1.54 2da6A1 LYS 80 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.61 2da6A1 LYS 80 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.56 2da6A1 LYS 80 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 2da6A1 LYS 80 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 2da6A1 GLU 81 H -0.05 0.56 -0.05 -0.55 8.60 8.51 2da6A1 GLU 81 HA 0.09 0.07 0.53 -0.75 4.29 4.22 2da6A1 GLU 81 HB2 -0.09 -0.03 0.05 -0.04 2.09 1.98 2da6A1 GLU 81 HB3 -0.09 0.10 0.14 -0.04 1.99 2.09 2da6A1 GLU 81 HG2 -0.16 0.07 0.13 -0.04 2.34 2.34 2da6A1 GLU 81 HG3 -0.10 0.03 -0.12 -0.04 2.34 2.11 2da6A1 GLU 82 H -0.05 0.31 -0.18 -0.55 8.60 8.14 2da6A1 GLU 82 HA -0.01 0.03 0.37 -0.75 4.29 3.92 2da6A1 GLU 82 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 2da6A1 GLU 82 HB3 -0.05 0.11 0.18 -0.04 1.99 2.19 2da6A1 GLU 82 HG2 -0.00 -0.03 0.11 -0.04 2.34 2.38 2da6A1 GLU 82 HG3 0.02 0.02 -0.16 -0.04 2.34 2.18 2da6A1 ALA 83 H 0.03 0.25 -0.62 -0.55 8.40 7.51 2da6A1 ALA 83 HA 0.03 0.09 0.54 -0.75 4.34 4.25 2da6A1 ALA 83 HB3 0.01 0.09 0.08 -0.04 1.41 1.55 2da6A1 PHE 84 H 0.16 0.29 -0.51 -0.55 8.34 7.72 2da6A1 PHE 84 HA -0.01 0.02 0.47 -0.75 4.62 4.33 2da6A1 PHE 84 HB2 -0.03 0.12 0.33 -0.04 3.15 3.53 2da6A1 PHE 84 HB3 -0.02 -0.01 0.24 -0.04 3.06 3.23 2da6A1 PHE 84 HD2 -0.01 0.02 -0.23 -0.04 7.28 7.01 2da6A1 PHE 84 HE2 -0.01 0.00 -0.04 -0.04 7.38 7.29 2da6A1 PHE 84 HZ -0.00 0.00 -0.03 -0.04 7.32 7.25 2da6A1 ARG 85 H 0.22 0.35 -0.02 -0.55 8.46 8.46 2da6A1 ARG 85 HA 0.20 0.02 0.30 -0.75 4.34 4.10 2da6A1 ARG 85 HB2 0.06 0.11 0.03 -0.04 1.90 2.07 2da6A1 ARG 85 HB3 0.05 0.01 0.01 -0.04 1.80 1.83 2da6A1 ARG 85 HG2 0.04 -0.01 0.06 -0.04 1.67 1.71 2da6A1 ARG 85 HG3 0.04 0.00 0.07 -0.04 1.67 1.75 2da6A1 ARG 85 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 2da6A1 ARG 85 HD3 0.02 0.01 0.01 -0.04 3.22 3.21 2da6A1 GLN 86 H 0.06 0.10 -1.20 -0.55 8.47 6.88 2da6A1 GLN 86 HA 0.02 0.12 0.75 -0.75 4.36 4.49 2da6A1 GLN 86 HB2 0.01 0.17 0.11 -0.04 2.15 2.39 2da6A1 GLN 86 HB3 0.00 -0.04 0.05 -0.04 2.02 1.99 2da6A1 GLN 86 HG2 0.02 -0.02 -0.13 -0.04 2.40 2.23 2da6A1 GLN 86 HG3 0.03 0.10 -0.01 -0.04 2.39 2.47 2da6A1 GLN 86 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 2da6A1 GLN 86 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 2da6A1 LYS 87 H -0.04 0.54 0.33 -0.55 8.42 8.70 2da6A1 LYS 87 HA -0.07 0.03 0.54 -0.75 4.32 4.06 2da6A1 LYS 87 HB2 -0.13 0.02 0.11 -0.04 1.87 1.83 2da6A1 LYS 87 HB3 -0.33 0.00 0.23 -0.04 1.79 1.65 2da6A1 LYS 87 HG2 -0.14 -0.03 0.07 -0.04 1.46 1.32 2da6A1 LYS 87 HG3 -0.18 -0.03 0.00 -0.04 1.46 1.21 2da6A1 LYS 87 HD2 -0.35 0.08 -0.64 -0.04 1.69 0.74 2da6A1 LYS 87 HD3 -0.23 -0.04 -0.13 -0.04 1.68 1.25 2da6A1 LYS 87 HE2 -0.82 0.02 -0.00 -0.04 2.99 2.15 2da6A1 LYS 87 HE3 -0.94 -0.02 -0.07 -0.04 2.99 1.92 2da6A1 LEU 88 H -0.10 0.70 -0.07 -0.55 8.37 8.36 2da6A1 LEU 88 HA -0.09 0.05 0.42 -0.75 4.35 3.97 2da6A1 LEU 88 HB2 0.08 -0.00 0.05 -0.04 1.64 1.73 2da6A1 LEU 88 HB3 0.01 -0.06 0.01 -0.04 1.64 1.56 2da6A1 LEU 88 HG 0.18 0.15 -0.16 -0.04 1.64 1.77 2da6A1 LEU 88 HD13 0.06 0.00 -0.32 -0.04 0.93 0.63 2da6A1 LEU 88 HD23 0.29 -0.03 -0.08 -0.04 0.89 1.03 2da6A1 ALA 89 H -0.01 0.18 -0.92 -0.55 8.40 7.10 2da6A1 ALA 89 HA 0.02 0.14 0.65 -0.75 4.34 4.40 2da6A1 ALA 89 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 2da6A1 MET 90 H -0.02 0.21 -0.14 -0.55 8.47 7.96 2da6A1 MET 90 HA -0.01 0.03 0.34 -0.75 4.52 4.12 2da6A1 MET 90 HB2 -0.04 0.05 0.08 -0.04 2.15 2.20 2da6A1 MET 90 HB3 -0.02 -0.05 0.09 -0.04 2.03 2.01 2da6A1 MET 90 HG2 -0.03 0.22 0.20 -0.04 2.63 2.98 2da6A1 MET 90 HG3 -0.04 -0.09 0.11 -0.04 2.56 2.50 2da6A1 MET 90 HE3 -0.01 -0.02 -0.03 -0.04 2.10 1.99 2da6A1 ASP 91 H -0.01 0.01 -0.66 -0.55 8.40 7.18 2da6A1 ASP 91 HA -0.01 -0.01 0.26 -0.75 4.63 4.11 2da6A1 ASP 91 HB2 -0.01 -0.04 -0.02 -0.04 2.71 2.61 2da6A1 ASP 91 HB3 0.03 0.18 -0.10 -0.04 2.70 2.77 2da6A1 ALA 92 H 0.02 0.05 0.06 -0.55 8.40 7.98 2da6A1 ALA 92 HA -0.05 0.16 0.36 -0.75 4.34 4.04 2da6A1 ALA 92 HB3 -0.07 0.03 -0.02 -0.04 1.41 1.30 2da6A1 TYR 93 H -0.27 0.07 0.14 -0.55 8.29 7.67 2da6A1 TYR 93 HA 0.00 -0.03 0.35 -0.75 4.56 4.12 2da6A1 TYR 93 HB2 0.00 0.15 -0.21 -0.04 3.06 2.96 2da6A1 TYR 93 HB3 0.00 -0.02 0.21 -0.04 2.98 3.13 2da6A1 TYR 93 HD2 0.00 0.03 -0.04 -0.04 7.15 7.10 2da6A1 TYR 93 HE2 0.00 -0.03 0.01 -0.04 6.85 6.79 2da6A1 SER 94 H 0.02 0.09 -0.16 -0.55 8.46 7.85 2da6A1 SER 94 HA 0.05 0.10 0.74 -0.75 4.49 4.63 2da6A1 SER 94 HB2 0.04 0.11 -0.26 -0.04 3.95 3.80 2da6A1 SER 94 HB3 0.02 0.31 -0.05 -0.04 3.93 4.16 2da6A1 SER 95 H 0.02 0.20 0.08 -0.55 8.46 8.21 2da6A1 SER 95 HA 0.01 0.09 0.59 -0.75 4.49 4.43 2da6A1 SER 95 HB2 0.01 -0.03 0.18 -0.04 3.95 4.06 2da6A1 SER 95 HB3 0.01 -0.02 0.11 -0.04 3.93 3.99 2da6A1 ASN 96 H -0.00 0.43 -0.74 -0.55 8.53 7.68 2da6A1 ASN 96 HA -0.01 -0.07 0.41 -0.75 4.76 4.34 2da6A1 ASN 96 HB2 -0.01 0.01 0.03 -0.04 2.88 2.87 2da6A1 ASN 96 HB3 -0.00 0.10 0.05 -0.04 2.79 2.89 2da6A1 ASN 96 HD21 0.00 1.06 0.10 -0.04 7.03 8.15 2da6A1 ASN 96 HD22 -0.00 -0.18 -0.03 -0.04 7.74 7.49 2da6A1 SER 97 H -0.01 0.03 0.12 -0.55 8.46 8.05 2da6A1 SER 97 HA -0.03 0.01 0.44 -0.75 4.49 4.15 2da6A1 SER 97 HB2 -0.02 -0.02 0.14 -0.04 3.95 4.01 2da6A1 SER 97 HB3 -0.02 0.00 0.00 -0.04 3.93 3.87 2da6A1 GLY 98 H -0.04 0.07 0.19 -0.55 8.43 8.10 2da6A1 GLY 98 HA2 -0.02 -0.04 0.37 -0.51 4.01 3.80 2da6A1 GLY 98 HA3 -0.02 0.45 0.36 -0.51 4.01 4.28 2da6A1 PRO 99 HA -0.03 0.00 0.49 -0.51 4.44 4.39 2da6A1 PRO 99 HB2 -0.01 0.13 0.04 -0.04 2.28 2.40 2da6A1 PRO 99 HB3 -0.02 -0.02 0.13 -0.04 2.02 2.07 2da6A1 PRO 99 HG2 -0.01 0.05 0.02 -0.04 2.03 2.04 2da6A1 PRO 99 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 2da6A1 PRO 99 HD2 -0.02 0.22 0.18 -0.04 3.68 4.02 2da6A1 PRO 99 HD3 -0.02 0.08 0.15 -0.04 3.65 3.82 2da6A1 SER 100 H -0.02 0.05 0.20 -0.55 8.46 8.14 2da6A1 SER 100 HA 0.00 0.13 0.63 -0.75 4.49 4.49 2da6A1 SER 100 HB2 -0.03 0.00 0.15 -0.04 3.95 4.03 2da6A1 SER 100 HB3 0.01 -0.01 0.01 -0.04 3.93 3.89 2da6A1 SER 101 H 0.07 0.25 0.16 -0.55 8.46 8.39 2da6A1 SER 101 HA 0.02 -0.00 0.43 -0.75 4.49 4.19 2da6A1 SER 101 HB2 0.02 -0.07 0.03 -0.04 3.95 3.89 2da6A1 SER 101 HB3 0.01 0.23 -0.15 -0.04 3.93 3.99 2da6A1 GLY 102 H 0.02 0.12 0.04 -0.55 8.43 8.07 2da6A1 GLY 102 HA2 0.03 0.28 0.68 -0.51 4.01 4.48 2da6A1 GLY 102 HA3 0.02 0.05 0.15 -0.51 4.01 3.72