============================================================================= 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 -5.791 -9.352 -5.269 -99.200 -91.000 TRP 13 1.040 -3.245 -6.389 -2.309 -99.200 -91.000 TRP6 13 1.020 -1.823 -8.046 -3.203 -99.200 -91.000 TYR 22 0.840 1.261 -3.183 4.721 -99.200 -91.000 TYR 25 0.840 7.244 0.014 -0.117 -99.200 -91.000 HIS 59 0.900 -5.634 -24.694 -9.219 -99.200 -91.000 TYR 72 0.840 3.743 -1.967 -11.921 -99.200 -91.000 TRP 74 1.040 -0.170 -3.434 -1.382 -99.200 -91.000 TRP6 74 1.020 1.901 -2.979 -0.349 -99.200 -91.000 PHE 75 1.000 5.996 -3.838 -3.059 -99.200 -91.000 PHE 84 1.000 -1.287 13.364 -3.348 -99.200 -91.000 TYR 93 0.840 -5.532 24.592 -8.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da6A9 GLY 1 HA2 0.00 0.05 0.13 -0.51 4.01 3.68 2da6A9 GLY 1 HA3 0.00 -0.13 0.23 -0.51 4.01 3.60 2da6A9 SER 2 H 0.00 0.06 0.10 -0.55 8.46 8.07 2da6A9 SER 2 HA 0.00 0.19 0.61 -0.75 4.49 4.54 2da6A9 SER 2 HB2 0.00 -0.00 0.08 -0.04 3.95 3.99 2da6A9 SER 2 HB3 0.00 -0.05 0.09 -0.04 3.93 3.93 2da6A9 SER 3 H 0.00 -0.03 0.03 -0.55 8.46 7.91 2da6A9 SER 3 HA -0.00 0.10 0.45 -0.75 4.49 4.29 2da6A9 SER 3 HB2 -0.00 0.09 -0.10 -0.04 3.95 3.90 2da6A9 SER 3 HB3 -0.00 -0.00 0.06 -0.04 3.93 3.94 2da6A9 GLY 4 H 0.00 -0.05 -0.28 -0.55 8.43 7.55 2da6A9 GLY 4 HA2 0.00 0.06 0.22 -0.51 4.01 3.79 2da6A9 GLY 4 HA3 0.00 0.21 0.67 -0.51 4.01 4.38 2da6A9 SER 5 H 0.00 0.16 0.04 -0.55 8.46 8.12 2da6A9 SER 5 HA 0.00 0.00 0.38 -0.75 4.49 4.12 2da6A9 SER 5 HB2 0.00 0.04 -0.01 -0.04 3.95 3.95 2da6A9 SER 5 HB3 0.00 0.07 -0.04 -0.04 3.93 3.92 2da6A9 SER 6 H 0.00 0.08 0.12 -0.55 8.46 8.12 2da6A9 SER 6 HA 0.00 0.01 0.42 -0.75 4.49 4.17 2da6A9 SER 6 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 2da6A9 SER 6 HB3 -0.00 0.02 0.12 -0.04 3.93 4.03 2da6A9 GLY 7 H 0.00 0.07 0.19 -0.55 8.43 8.15 2da6A9 GLY 7 HA2 0.01 -0.04 0.36 -0.51 4.01 3.83 2da6A9 GLY 7 HA3 0.01 0.19 0.82 -0.51 4.01 4.52 2da6A9 ARG 8 H 0.01 -0.01 0.18 -0.55 8.46 8.08 2da6A9 ARG 8 HA 0.01 0.18 0.64 -0.75 4.34 4.42 2da6A9 ARG 8 HB2 0.01 -0.09 0.18 -0.04 1.90 1.95 2da6A9 ARG 8 HB3 0.01 0.01 -0.01 -0.04 1.80 1.77 2da6A9 ARG 8 HG2 0.00 0.14 -0.05 -0.04 1.67 1.72 2da6A9 ARG 8 HG3 0.00 -0.01 0.01 -0.04 1.67 1.64 2da6A9 ARG 8 HD2 0.01 0.04 0.04 -0.04 3.22 3.26 2da6A9 ARG 8 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2da6A9 ASN 9 H 0.01 0.00 0.13 -0.55 8.53 8.13 2da6A9 ASN 9 HA 0.01 0.28 0.86 -0.75 4.76 5.16 2da6A9 ASN 9 HB2 0.01 0.00 0.07 -0.04 2.88 2.92 2da6A9 ASN 9 HB3 0.01 0.03 -0.08 -0.04 2.79 2.72 2da6A9 ASN 9 HD21 0.03 0.07 -0.40 -0.04 7.03 6.69 2da6A9 ASN 9 HD22 0.05 0.02 -0.11 -0.04 7.74 7.66 2da6A9 ARG 10 H 0.01 0.20 0.07 -0.55 8.46 8.19 2da6A9 ARG 10 HA 0.05 0.12 0.96 -0.75 4.34 4.70 2da6A9 ARG 10 HB2 0.01 -0.02 0.14 -0.04 1.90 2.00 2da6A9 ARG 10 HB3 0.02 0.09 0.03 -0.04 1.80 1.89 2da6A9 ARG 10 HG2 0.03 -0.01 -0.33 -0.04 1.67 1.32 2da6A9 ARG 10 HG3 0.02 0.01 -0.05 -0.04 1.67 1.62 2da6A9 ARG 10 HD2 0.05 -0.00 -0.02 -0.04 3.22 3.20 2da6A9 ARG 10 HD3 0.05 -0.01 0.02 -0.04 3.22 3.24 2da6A9 PHE 11 H 0.12 0.10 0.08 -0.55 8.34 8.09 2da6A9 PHE 11 HA -0.12 0.14 0.37 -0.75 4.62 4.25 2da6A9 PHE 11 HB2 -0.16 0.06 0.12 -0.04 3.15 3.13 2da6A9 PHE 11 HB3 -0.19 -0.08 0.07 -0.04 3.06 2.82 2da6A9 PHE 11 HD2 -0.45 0.18 -0.00 -0.04 7.28 6.96 2da6A9 PHE 11 HE2 -2.06 -0.02 -0.22 -0.04 7.38 5.04 2da6A9 PHE 11 HZ -0.64 -0.13 -0.21 -0.04 7.32 6.31 2da6A9 LYS 12 H -0.91 0.22 0.18 -0.55 8.42 7.36 2da6A9 LYS 12 HA -0.50 0.13 0.92 -0.75 4.32 4.11 2da6A9 LYS 12 HB2 -0.18 0.12 -0.04 -0.04 1.87 1.72 2da6A9 LYS 12 HB3 -0.25 -0.04 0.08 -0.04 1.79 1.53 2da6A9 LYS 12 HG2 -0.09 -0.04 0.04 -0.04 1.46 1.33 2da6A9 LYS 12 HG3 -0.07 -0.02 -0.01 -0.04 1.46 1.31 2da6A9 LYS 12 HD2 -0.17 -0.13 -0.75 -0.04 1.69 0.60 2da6A9 LYS 12 HD3 -0.02 0.17 -0.12 -0.04 1.68 1.67 2da6A9 LYS 12 HE2 -0.08 -0.02 -0.06 -0.04 2.99 2.79 2da6A9 LYS 12 HE3 -0.04 -0.06 -0.10 -0.04 2.99 2.75 2da6A9 TRP 13 H -0.20 0.16 0.10 -0.55 7.97 7.49 2da6A9 TRP 13 HA -0.22 0.02 0.50 -0.75 4.62 4.17 2da6A9 TRP 13 HB2 0.02 0.06 0.11 -0.04 3.23 3.37 2da6A9 TRP 13 HB3 -0.02 -0.10 0.03 -0.04 3.23 3.10 2da6A9 TRP 13 HD1 0.26 0.05 0.02 -0.04 7.22 7.51 2da6A9 TRP 13 HE1 0.55 0.03 -0.02 -0.04 10.20 10.72 2da6A9 TRP 13 HE3 0.12 -0.10 -0.06 -0.04 7.59 7.51 2da6A9 TRP 13 HZ2 0.31 0.24 -0.41 -0.04 7.44 7.53 2da6A9 TRP 13 HZ3 0.08 -0.01 -0.10 -0.04 7.13 7.06 2da6A9 TRP 13 HH2 0.07 -0.10 -0.23 -0.04 7.19 6.89 2da6A9 GLY 14 H 0.26 0.01 0.17 -0.55 8.43 8.32 2da6A9 GLY 14 HA2 0.06 0.26 0.51 -0.51 4.01 4.33 2da6A9 GLY 14 HA3 0.10 -0.02 0.39 -0.51 4.01 3.97 2da6A9 PRO 15 HA 0.06 0.16 0.43 -0.51 4.44 4.57 2da6A9 PRO 15 HB2 0.03 0.07 -0.02 -0.04 2.28 2.31 2da6A9 PRO 15 HB3 0.03 0.09 0.11 -0.04 2.02 2.20 2da6A9 PRO 15 HG2 0.04 -0.03 0.12 -0.04 2.03 2.11 2da6A9 PRO 15 HG3 0.03 0.14 0.09 -0.04 2.03 2.24 2da6A9 PRO 15 HD2 0.05 0.06 0.25 -0.04 3.68 4.00 2da6A9 PRO 15 HD3 0.04 0.24 0.19 -0.04 3.65 4.08 2da6A9 ALA 16 H 0.06 0.11 -0.07 -0.55 8.40 7.95 2da6A9 ALA 16 HA 0.03 0.20 0.60 -0.75 4.34 4.42 2da6A9 ALA 16 HB3 0.04 0.03 0.00 -0.04 1.41 1.44 2da6A9 SER 17 H 0.10 0.03 -0.13 -0.55 8.46 7.91 2da6A9 SER 17 HA 0.06 0.07 0.32 -0.75 4.49 4.19 2da6A9 SER 17 HB2 0.32 -0.12 0.12 -0.04 3.95 4.23 2da6A9 SER 17 HB3 0.44 0.07 -0.01 -0.04 3.93 4.39 2da6A9 GLN 18 H 0.10 0.32 -0.27 -0.55 8.47 8.07 2da6A9 GLN 18 HA -0.51 -0.00 0.28 -0.75 4.36 3.37 2da6A9 GLN 18 HB2 0.11 0.11 0.01 -0.04 2.15 2.34 2da6A9 GLN 18 HB3 0.28 0.01 -0.07 -0.04 2.02 2.21 2da6A9 GLN 18 HG2 0.08 -0.12 0.01 -0.04 2.40 2.33 2da6A9 GLN 18 HG3 0.22 0.29 -0.12 -0.04 2.39 2.74 2da6A9 GLN 18 HE21 0.26 0.08 -0.02 -0.04 6.97 7.26 2da6A9 GLN 18 HE22 0.20 -0.01 -0.02 -0.04 7.69 7.82 2da6A9 GLN 19 H 0.05 0.25 -0.38 -0.55 8.47 7.85 2da6A9 GLN 19 HA 0.19 0.00 0.35 -0.75 4.36 4.14 2da6A9 GLN 19 HB2 0.02 0.17 0.15 -0.04 2.15 2.44 2da6A9 GLN 19 HB3 0.01 -0.04 0.04 -0.04 2.02 1.99 2da6A9 GLN 19 HG2 0.00 -0.07 0.08 -0.04 2.40 2.37 2da6A9 GLN 19 HG3 0.02 0.35 0.21 -0.04 2.39 2.93 2da6A9 GLN 19 HE21 0.01 -0.01 0.06 -0.04 6.97 6.99 2da6A9 GLN 19 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.63 2da6A9 ILE 20 H -0.05 0.50 -0.17 -0.55 8.25 7.98 2da6A9 ILE 20 HA -0.03 -0.01 0.38 -0.75 4.18 3.76 2da6A9 ILE 20 HB -0.11 0.13 0.15 -0.04 1.89 2.02 2da6A9 ILE 20 HG12 -0.01 -0.03 -0.01 -0.04 1.49 1.40 2da6A9 ILE 20 HG13 -0.01 0.12 0.05 -0.04 1.21 1.32 2da6A9 ILE 20 HG23 -0.04 -0.03 -0.08 -0.04 0.93 0.73 2da6A9 ILE 20 HD13 0.02 -0.05 -0.25 -0.04 0.88 0.56 2da6A9 LEU 21 H -0.43 0.52 -0.16 -0.55 8.37 7.75 2da6A9 LEU 21 HA -0.46 -0.03 0.39 -0.75 4.35 3.50 2da6A9 LEU 21 HB2 -1.94 0.15 0.11 -0.04 1.64 -0.08 2da6A9 LEU 21 HB3 -2.44 -0.05 0.03 -0.04 1.64 -0.86 2da6A9 LEU 21 HG -1.01 0.17 -0.10 -0.04 1.64 0.66 2da6A9 LEU 21 HD13 -3.31 -0.03 -0.06 -0.04 0.93 -2.52 2da6A9 LEU 21 HD23 -0.73 -0.03 -0.07 -0.04 0.89 0.01 2da6A9 TYR 22 H -0.22 0.49 -0.15 -0.55 8.29 7.86 2da6A9 TYR 22 HA 0.04 0.03 0.44 -0.75 4.56 4.32 2da6A9 TYR 22 HB2 -0.05 0.17 0.19 -0.04 3.06 3.33 2da6A9 TYR 22 HB3 0.00 -0.02 0.00 -0.04 2.98 2.92 2da6A9 TYR 22 HD2 -0.03 0.04 -0.15 -0.04 7.15 6.96 2da6A9 TYR 22 HE2 0.03 -0.04 -0.10 -0.04 6.85 6.70 2da6A9 GLN 23 H 0.07 0.59 -0.02 -0.55 8.47 8.56 2da6A9 GLN 23 HA 0.07 0.02 0.36 -0.75 4.36 4.06 2da6A9 GLN 23 HB2 0.02 0.10 0.15 -0.04 2.15 2.38 2da6A9 GLN 23 HB3 0.03 -0.03 -0.02 -0.04 2.02 1.95 2da6A9 GLN 23 HG2 0.04 -0.01 0.03 -0.04 2.40 2.41 2da6A9 GLN 23 HG3 0.02 -0.03 -0.01 -0.04 2.39 2.32 2da6A9 GLN 23 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2da6A9 GLN 23 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.65 2da6A9 ALA 24 H 0.02 0.36 -0.50 -0.55 8.40 7.74 2da6A9 ALA 24 HA 0.07 0.04 0.55 -0.75 4.34 4.25 2da6A9 ALA 24 HB3 0.12 0.03 0.03 -0.04 1.41 1.55 2da6A9 TYR 25 H 0.20 0.62 0.08 -0.55 8.29 8.64 2da6A9 TYR 25 HA 0.38 0.29 0.45 -0.75 4.56 4.93 2da6A9 TYR 25 HB2 -0.33 0.00 0.15 -0.04 3.06 2.84 2da6A9 TYR 25 HB3 0.02 0.01 0.11 -0.04 2.98 3.08 2da6A9 TYR 25 HD2 -0.52 -0.02 -0.20 -0.04 7.15 6.36 2da6A9 TYR 25 HE2 -0.03 0.00 -0.00 -0.04 6.85 6.79 2da6A9 ASP 26 H 0.22 0.56 -0.32 -0.55 8.40 8.31 2da6A9 ASP 26 HA 0.21 -0.00 0.29 -0.75 4.63 4.37 2da6A9 ASP 26 HB2 0.14 0.15 0.06 -0.04 2.71 3.01 2da6A9 ASP 26 HB3 0.09 0.05 -0.06 -0.04 2.70 2.74 2da6A9 ARG 27 H 0.10 0.27 -0.55 -0.55 8.46 7.72 2da6A9 ARG 27 HA 0.04 0.06 0.62 -0.75 4.34 4.31 2da6A9 ARG 27 HB2 0.04 0.04 0.15 -0.04 1.90 2.10 2da6A9 ARG 27 HB3 0.03 -0.10 0.04 -0.04 1.80 1.73 2da6A9 ARG 27 HG2 0.04 -0.07 -0.00 -0.04 1.67 1.59 2da6A9 ARG 27 HG3 0.06 0.33 0.15 -0.04 1.67 2.16 2da6A9 ARG 27 HD2 0.03 -0.01 0.05 -0.04 3.22 3.26 2da6A9 ARG 27 HD3 0.02 -0.09 0.02 -0.04 3.22 3.13 2da6A9 GLN 28 H 0.05 0.60 0.07 -0.55 8.47 8.65 2da6A9 GLN 28 HA -0.03 0.12 0.88 -0.75 4.36 4.58 2da6A9 GLN 28 HB2 -0.02 0.01 -0.13 -0.04 2.15 1.98 2da6A9 GLN 28 HB3 -0.02 -0.02 -0.05 -0.04 2.02 1.89 2da6A9 GLN 28 HG2 -0.06 -0.06 -0.27 -0.04 2.40 1.97 2da6A9 GLN 28 HG3 -0.07 -0.18 -0.50 -0.04 2.39 1.60 2da6A9 GLN 28 HE21 -0.04 0.02 0.02 -0.04 6.97 6.93 2da6A9 GLN 28 HE22 -0.02 -0.00 0.03 -0.04 7.69 7.65 2da6A9 LYS 29 H -0.09 0.11 0.09 -0.55 8.42 7.97 2da6A9 LYS 29 HA -0.83 0.20 0.54 -0.75 4.32 3.48 2da6A9 LYS 29 HB2 -0.08 -0.07 0.07 -0.04 1.87 1.75 2da6A9 LYS 29 HB3 -0.14 0.01 0.05 -0.04 1.79 1.67 2da6A9 LYS 29 HG2 -0.07 0.01 0.00 -0.04 1.46 1.37 2da6A9 LYS 29 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.40 2da6A9 LYS 29 HD2 0.10 -0.04 -0.01 -0.04 1.69 1.70 2da6A9 LYS 29 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.65 2da6A9 LYS 29 HE2 0.08 0.16 -0.13 -0.04 2.99 3.05 2da6A9 LYS 29 HE3 0.07 -0.04 -0.03 -0.04 2.99 2.94 2da6A9 ASN 30 H -0.09 0.02 -0.11 -0.55 8.53 7.81 2da6A9 ASN 30 HA -0.07 0.28 0.88 -0.75 4.76 5.10 2da6A9 ASN 30 HB2 -0.04 -0.06 0.15 -0.04 2.88 2.88 2da6A9 ASN 30 HB3 -0.04 0.03 0.01 -0.04 2.79 2.74 2da6A9 ASN 30 HD21 -0.03 -0.04 0.03 -0.04 7.03 6.95 2da6A9 ASN 30 HD22 -0.02 0.05 -0.04 -0.04 7.74 7.69 2da6A9 PRO 31 HA -0.16 -0.01 0.40 -0.51 4.44 4.16 2da6A9 PRO 31 HB2 -0.38 -0.13 -0.10 -0.04 2.28 1.63 2da6A9 PRO 31 HB3 -0.41 0.11 -0.08 -0.04 2.02 1.60 2da6A9 PRO 31 HG2 -0.76 -0.03 0.04 -0.04 2.03 1.24 2da6A9 PRO 31 HG3 -2.87 0.09 -0.03 -0.04 2.03 -0.82 2da6A9 PRO 31 HD2 -0.27 0.12 0.17 -0.04 3.68 3.66 2da6A9 PRO 31 HD3 -0.27 0.35 -0.32 -0.04 3.65 3.37 2da6A9 SER 32 H -0.08 0.08 0.22 -0.55 8.46 8.12 2da6A9 SER 32 HA -0.04 0.30 0.73 -0.75 4.49 4.73 2da6A9 SER 32 HB2 -0.03 -0.05 0.14 -0.04 3.95 3.96 2da6A9 SER 32 HB3 -0.02 -0.09 0.17 -0.04 3.93 3.96 2da6A9 LYS 33 H -0.02 0.24 0.13 -0.55 8.42 8.22 2da6A9 LYS 33 HA -0.01 0.05 0.32 -0.75 4.32 3.93 2da6A9 LYS 33 HB2 -0.01 0.06 0.15 -0.04 1.87 2.04 2da6A9 LYS 33 HB3 -0.01 -0.03 0.10 -0.04 1.79 1.81 2da6A9 LYS 33 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.43 2da6A9 LYS 33 HG3 -0.01 0.06 0.01 -0.04 1.46 1.48 2da6A9 LYS 33 HD2 -0.01 -0.00 -0.17 -0.04 1.69 1.47 2da6A9 LYS 33 HD3 -0.01 -0.03 -0.47 -0.04 1.68 1.13 2da6A9 LYS 33 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 2da6A9 LYS 33 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2da6A9 GLU 34 H -0.02 0.04 -0.34 -0.55 8.60 7.73 2da6A9 GLU 34 HA -0.01 0.09 0.41 -0.75 4.29 4.02 2da6A9 GLU 34 HB2 -0.02 -0.08 0.10 -0.04 2.09 2.04 2da6A9 GLU 34 HB3 -0.02 0.09 -0.03 -0.04 1.99 1.99 2da6A9 GLU 34 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.25 2da6A9 GLU 34 HG3 -0.01 0.06 0.02 -0.04 2.34 2.37 2da6A9 GLU 35 H -0.04 -0.02 -0.05 -0.55 8.60 7.94 2da6A9 GLU 35 HA -0.03 0.09 0.35 -0.75 4.29 3.94 2da6A9 GLU 35 HB2 -0.11 -0.22 0.20 -0.04 2.09 1.92 2da6A9 GLU 35 HB3 -0.08 0.14 0.00 -0.04 1.99 2.01 2da6A9 GLU 35 HG2 -0.04 -0.09 0.12 -0.04 2.34 2.29 2da6A9 GLU 35 HG3 -0.06 0.04 0.10 -0.04 2.34 2.38 2da6A9 ARG 36 H -0.11 0.40 -0.22 -0.55 8.46 7.98 2da6A9 ARG 36 HA -0.14 0.05 0.22 -0.75 4.34 3.71 2da6A9 ARG 36 HB2 -0.05 0.06 -0.26 -0.04 1.90 1.61 2da6A9 ARG 36 HB3 -0.02 -0.08 -0.13 -0.04 1.80 1.53 2da6A9 ARG 36 HG2 -0.26 -0.03 -0.11 -0.04 1.67 1.23 2da6A9 ARG 36 HG3 -0.20 0.18 -0.26 -0.04 1.67 1.35 2da6A9 ARG 36 HD2 0.06 0.02 -0.02 -0.04 3.22 3.24 2da6A9 ARG 36 HD3 0.04 -0.01 -0.10 -0.04 3.22 3.11 2da6A9 GLU 37 H -0.02 0.51 -0.34 -0.55 8.60 8.20 2da6A9 GLU 37 HA 0.01 -0.12 0.39 -0.75 4.29 3.81 2da6A9 GLU 37 HB2 -0.01 0.29 0.31 -0.04 2.09 2.64 2da6A9 GLU 37 HB3 -0.00 -0.08 0.03 -0.04 1.99 1.90 2da6A9 GLU 37 HG2 -0.00 -0.09 0.15 -0.04 2.34 2.35 2da6A9 GLU 37 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.31 2da6A9 ALA 38 H -0.01 0.70 -0.05 -0.55 8.40 8.49 2da6A9 ALA 38 HA 0.00 -0.06 0.36 -0.75 4.34 3.89 2da6A9 ALA 38 HB3 -0.01 0.07 0.13 -0.04 1.41 1.56 2da6A9 LEU 39 H -0.01 0.53 -0.85 -0.55 8.37 7.49 2da6A9 LEU 39 HA -0.01 0.07 0.72 -0.75 4.35 4.37 2da6A9 LEU 39 HB2 0.01 0.06 0.02 -0.04 1.64 1.68 2da6A9 LEU 39 HB3 -0.07 -0.09 -0.00 -0.04 1.64 1.43 2da6A9 LEU 39 HG -0.04 0.21 -0.06 -0.04 1.64 1.72 2da6A9 LEU 39 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 2da6A9 LEU 39 HD23 -0.01 0.02 -0.23 -0.04 0.89 0.62 2da6A9 VAL 40 H 0.03 0.51 0.16 -0.55 8.24 8.39 2da6A9 VAL 40 HA 0.10 -0.03 0.33 -0.75 4.13 3.78 2da6A9 VAL 40 HB 0.03 0.11 0.16 -0.04 2.12 2.38 2da6A9 VAL 40 HG13 0.01 -0.00 -0.24 -0.04 0.97 0.70 2da6A9 VAL 40 HG23 0.05 -0.02 -0.34 -0.04 0.95 0.61 2da6A9 GLU 41 H 0.03 0.52 -0.07 -0.55 8.60 8.53 2da6A9 GLU 41 HA 0.03 0.12 0.56 -0.75 4.29 4.24 2da6A9 GLU 41 HB2 0.02 0.03 -0.02 -0.04 2.09 2.07 2da6A9 GLU 41 HB3 0.02 -0.01 0.02 -0.04 1.99 1.97 2da6A9 GLU 41 HG2 0.01 0.12 -0.01 -0.04 2.34 2.43 2da6A9 GLU 41 HG3 0.01 0.06 -0.04 -0.04 2.34 2.33 2da6A9 GLU 42 H 0.02 0.28 -0.20 -0.55 8.60 8.15 2da6A9 GLU 42 HA 0.02 0.05 0.38 -0.75 4.29 3.99 2da6A9 GLU 42 HB2 0.01 0.16 0.23 -0.04 2.09 2.46 2da6A9 GLU 42 HB3 0.01 -0.01 0.23 -0.04 1.99 2.18 2da6A9 GLU 42 HG2 0.00 0.04 0.01 -0.04 2.34 2.35 2da6A9 GLU 42 HG3 0.01 -0.08 -0.16 -0.04 2.34 2.07 2da6A9 CYS 43 H 0.06 0.46 -0.30 -0.55 8.50 8.17 2da6A9 CYS 43 HA 0.08 -0.01 0.41 -0.75 4.58 4.31 2da6A9 CYS 43 HB2 0.19 0.11 0.18 -0.04 2.97 3.42 2da6A9 CYS 43 HB3 0.29 -0.10 0.02 -0.04 2.97 3.14 2da6A9 ASN 44 H 0.09 0.38 -0.09 -0.55 8.53 8.37 2da6A9 ASN 44 HA 0.06 0.02 0.38 -0.75 4.76 4.46 2da6A9 ASN 44 HB2 0.04 0.20 0.21 -0.04 2.88 3.28 2da6A9 ASN 44 HB3 0.02 -0.07 0.07 -0.04 2.79 2.78 2da6A9 ASN 44 HD21 0.01 0.15 0.13 -0.04 7.03 7.27 2da6A9 ASN 44 HD22 -0.04 0.18 0.29 -0.04 7.74 8.13 2da6A9 ARG 45 H 0.04 0.27 -0.95 -0.55 8.46 7.27 2da6A9 ARG 45 HA 0.02 0.01 0.60 -0.75 4.34 4.23 2da6A9 ARG 45 HB2 0.02 0.04 0.10 -0.04 1.90 2.02 2da6A9 ARG 45 HB3 0.03 0.16 0.24 -0.04 1.80 2.19 2da6A9 ARG 45 HG2 0.02 -0.02 -0.33 -0.04 1.67 1.29 2da6A9 ARG 45 HG3 0.02 -0.06 0.03 -0.04 1.67 1.61 2da6A9 ARG 45 HD2 0.02 0.02 0.04 -0.04 3.22 3.26 2da6A9 ARG 45 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 2da6A9 ALA 46 H 0.04 0.73 0.22 -0.55 8.40 8.85 2da6A9 ALA 46 HA 0.02 0.03 0.43 -0.75 4.34 4.07 2da6A9 ALA 46 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 2da6A9 GLU 47 H 0.06 0.75 -0.23 -0.55 8.60 8.63 2da6A9 GLU 47 HA 0.05 -0.08 0.40 -0.75 4.29 3.91 2da6A9 GLU 47 HB2 0.06 0.13 0.03 -0.04 2.09 2.27 2da6A9 GLU 47 HB3 0.06 0.03 -0.00 -0.04 1.99 2.03 2da6A9 GLU 47 HG2 0.11 -0.23 0.05 -0.04 2.34 2.23 2da6A9 GLU 47 HG3 0.13 0.13 -0.20 -0.04 2.34 2.35 2da6A9 CYS 48 H 0.03 0.36 -0.38 -0.55 8.50 7.96 2da6A9 CYS 48 HA 0.00 -0.02 0.25 -0.75 4.58 4.06 2da6A9 CYS 48 HB2 0.01 0.15 -0.17 -0.04 2.97 2.92 2da6A9 CYS 48 HB3 -0.00 -0.11 -1.12 -0.04 2.97 1.70 2da6A9 LEU 49 H 0.02 0.32 -0.29 -0.55 8.37 7.86 2da6A9 LEU 49 HA 0.01 0.19 0.35 -0.75 4.35 4.15 2da6A9 LEU 49 HB2 0.02 0.01 0.17 -0.04 1.64 1.80 2da6A9 LEU 49 HB3 0.01 -0.02 0.04 -0.04 1.64 1.62 2da6A9 LEU 49 HG 0.02 0.15 0.01 -0.04 1.64 1.78 2da6A9 LEU 49 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.86 2da6A9 LEU 49 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.79 2da6A9 GLN 50 H 0.02 0.56 0.00 -0.55 8.47 8.51 2da6A9 GLN 50 HA 0.01 0.04 0.42 -0.75 4.36 4.08 2da6A9 GLN 50 HB2 0.02 -0.03 0.06 -0.04 2.15 2.16 2da6A9 GLN 50 HB3 0.02 -0.04 0.14 -0.04 2.02 2.10 2da6A9 GLN 50 HG2 0.03 0.19 0.27 -0.04 2.40 2.85 2da6A9 GLN 50 HG3 0.02 0.11 0.08 -0.04 2.39 2.56 2da6A9 GLN 50 HE21 0.05 0.15 -0.22 -0.04 6.97 6.90 2da6A9 GLN 50 HE22 0.06 -0.48 0.07 -0.04 7.69 7.29 2da6A9 ARG 51 H 0.02 0.49 -0.24 -0.55 8.46 8.17 2da6A9 ARG 51 HA 0.01 0.06 0.51 -0.75 4.34 4.16 2da6A9 ARG 51 HB2 0.01 0.14 0.14 -0.04 1.90 2.15 2da6A9 ARG 51 HB3 0.00 -0.06 0.18 -0.04 1.80 1.88 2da6A9 ARG 51 HG2 0.01 -0.02 0.06 -0.04 1.67 1.68 2da6A9 ARG 51 HG3 0.02 -0.07 0.05 -0.04 1.67 1.63 2da6A9 ARG 51 HD2 0.03 0.03 -0.02 -0.04 3.22 3.21 2da6A9 ARG 51 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.16 2da6A9 GLY 52 H 0.01 0.32 -1.06 -0.55 8.43 7.15 2da6A9 GLY 52 HA2 0.00 0.02 0.39 -0.51 4.01 3.92 2da6A9 GLY 52 HA3 0.00 -0.02 0.53 -0.51 4.01 4.02 2da6A9 VAL 53 H 0.00 -0.03 -0.88 -0.55 8.24 6.78 2da6A9 VAL 53 HA -0.01 -0.02 0.34 -0.75 4.13 3.69 2da6A9 VAL 53 HB -0.01 -0.10 -0.05 -0.04 2.12 1.93 2da6A9 VAL 53 HG13 -0.04 0.00 0.07 -0.04 0.97 0.96 2da6A9 VAL 53 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 2da6A9 SER 54 H -0.02 0.07 0.13 -0.55 8.46 8.10 2da6A9 SER 54 HA 0.00 0.33 0.76 -0.75 4.49 4.83 2da6A9 SER 54 HB2 0.00 0.09 0.09 -0.04 3.95 4.09 2da6A9 SER 54 HB3 0.00 -0.19 0.07 -0.04 3.93 3.77 2da6A9 PRO 55 HA 0.01 0.17 0.46 -0.51 4.44 4.57 2da6A9 PRO 55 HB2 0.02 0.01 0.07 -0.04 2.28 2.34 2da6A9 PRO 55 HB3 0.02 0.11 0.15 -0.04 2.02 2.26 2da6A9 PRO 55 HG2 0.01 0.01 -0.00 -0.04 2.03 2.02 2da6A9 PRO 55 HG3 0.01 0.08 0.05 -0.04 2.03 2.13 2da6A9 PRO 55 HD2 0.01 0.08 0.21 -0.04 3.68 3.93 2da6A9 PRO 55 HD3 0.01 0.30 0.15 -0.04 3.65 4.06 2da6A9 SER 56 H 0.02 0.05 -0.65 -0.55 8.46 7.32 2da6A9 SER 56 HA 0.04 0.21 0.78 -0.75 4.49 4.77 2da6A9 SER 56 HB2 0.03 0.02 -0.00 -0.04 3.95 3.96 2da6A9 SER 56 HB3 0.04 0.01 -0.02 -0.04 3.93 3.92 2da6A9 LYS 57 H -0.00 0.37 -0.23 -0.55 8.42 8.00 2da6A9 LYS 57 HA 0.04 0.22 0.89 -0.75 4.32 4.72 2da6A9 LYS 57 HB2 -0.10 0.04 0.16 -0.04 1.87 1.93 2da6A9 LYS 57 HB3 -0.23 0.01 0.18 -0.04 1.79 1.71 2da6A9 LYS 57 HG2 0.03 -0.14 -0.20 -0.04 1.46 1.12 2da6A9 LYS 57 HG3 0.02 0.04 0.00 -0.04 1.46 1.48 2da6A9 LYS 57 HD2 0.21 0.01 -0.01 -0.04 1.69 1.86 2da6A9 LYS 57 HD3 0.28 0.16 -0.15 -0.04 1.68 1.93 2da6A9 LYS 57 HE2 0.06 -0.05 -0.10 -0.04 2.99 2.86 2da6A9 LYS 57 HE3 0.06 0.02 -0.03 -0.04 2.99 3.00 2da6A9 ALA 58 H 0.00 0.24 -0.37 -0.55 8.40 7.73 2da6A9 ALA 58 HA -0.07 0.12 0.42 -0.75 4.34 4.07 2da6A9 ALA 58 HB3 0.01 0.08 0.01 -0.04 1.41 1.47 2da6A9 HIS 59 H 0.01 0.12 -0.42 -0.55 8.41 7.57 2da6A9 HIS 59 HA -0.01 0.05 0.30 -0.75 4.63 4.22 2da6A9 HIS 59 HB2 -0.01 0.04 0.03 -0.04 3.26 3.29 2da6A9 HIS 59 HB3 -0.01 0.01 0.06 -0.04 3.20 3.22 2da6A9 HIS 59 HD2 -0.00 0.06 0.03 -0.04 6.97 7.01 2da6A9 HIS 59 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 2da6A9 GLY 60 H -0.44 0.36 -0.73 -0.55 8.43 7.06 2da6A9 GLY 60 HA2 -0.05 0.09 0.52 -0.51 4.01 4.06 2da6A9 GLY 60 HA3 -0.16 0.07 0.26 -0.51 4.01 3.66 2da6A9 LEU 61 H -0.08 0.41 -0.08 -0.55 8.37 8.07 2da6A9 LEU 61 HA -0.01 0.02 0.25 -0.75 4.35 3.85 2da6A9 LEU 61 HB2 -0.02 0.10 -0.03 -0.04 1.64 1.65 2da6A9 LEU 61 HB3 0.01 -0.12 -0.77 -0.04 1.64 0.72 2da6A9 LEU 61 HG -0.02 -0.03 0.12 -0.04 1.64 1.66 2da6A9 LEU 61 HD13 0.01 0.01 0.13 -0.04 0.93 1.04 2da6A9 LEU 61 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.85 2da6A9 GLY 62 H -0.02 0.16 -0.86 -0.55 8.43 7.17 2da6A9 GLY 62 HA2 -0.01 0.06 0.29 -0.51 4.01 3.84 2da6A9 GLY 62 HA3 -0.00 0.07 0.44 -0.51 4.01 4.00 2da6A9 SER 63 H 0.01 0.23 0.29 -0.55 8.46 8.44 2da6A9 SER 63 HA 0.02 0.04 0.42 -0.75 4.49 4.21 2da6A9 SER 63 HB2 0.02 0.06 0.13 -0.04 3.95 4.12 2da6A9 SER 63 HB3 0.04 -0.02 0.07 -0.04 3.93 3.98 2da6A9 ASN 64 H 0.04 0.58 -0.71 -0.55 8.53 7.89 2da6A9 ASN 64 HA 0.32 0.15 0.78 -0.75 4.76 5.26 2da6A9 ASN 64 HB2 0.05 0.01 0.03 -0.04 2.88 2.92 2da6A9 ASN 64 HB3 0.06 -0.04 0.05 -0.04 2.79 2.82 2da6A9 ASN 64 HD21 0.05 0.00 0.04 -0.04 7.03 7.08 2da6A9 ASN 64 HD22 0.05 -0.07 0.04 -0.04 7.74 7.72 2da6A9 LEU 65 H -0.04 0.51 -0.52 -0.55 8.37 7.77 2da6A9 LEU 65 HA -0.06 0.05 0.61 -0.75 4.35 4.20 2da6A9 LEU 65 HB2 -0.04 -0.10 -0.05 -0.04 1.64 1.40 2da6A9 LEU 65 HB3 -0.11 0.08 0.02 -0.04 1.64 1.60 2da6A9 LEU 65 HG -0.08 0.11 -0.08 -0.04 1.64 1.54 2da6A9 LEU 65 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.80 2da6A9 LEU 65 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.72 2da6A9 VAL 66 H -0.10 0.14 0.19 -0.55 8.24 7.91 2da6A9 VAL 66 HA -0.60 0.14 0.77 -0.75 4.13 3.69 2da6A9 VAL 66 HB 0.04 0.12 0.15 -0.04 2.12 2.39 2da6A9 VAL 66 HG13 0.22 0.01 -0.07 -0.04 0.97 1.08 2da6A9 VAL 66 HG23 0.09 0.00 -0.07 -0.04 0.95 0.93 2da6A9 THR 67 H -0.14 0.17 0.19 -0.55 8.28 7.95 2da6A9 THR 67 HA -0.02 0.21 0.67 -0.75 4.39 4.50 2da6A9 THR 67 HB -0.04 -0.03 0.10 -0.04 4.32 4.31 2da6A9 THR 67 HG23 -0.09 0.06 -0.33 -0.04 1.22 0.82 2da6A9 GLU 68 H 0.01 0.26 0.11 -0.55 8.60 8.43 2da6A9 GLU 68 HA 0.05 0.07 0.24 -0.75 4.29 3.89 2da6A9 GLU 68 HB2 0.01 0.04 0.14 -0.04 2.09 2.24 2da6A9 GLU 68 HB3 0.01 0.03 0.02 -0.04 1.99 2.00 2da6A9 GLU 68 HG2 0.04 0.01 -0.04 -0.04 2.34 2.31 2da6A9 GLU 68 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 2da6A9 VAL 69 H 0.01 0.05 -0.45 -0.55 8.24 7.30 2da6A9 VAL 69 HA 0.06 0.11 0.42 -0.75 4.13 3.96 2da6A9 VAL 69 HB -0.01 -0.05 0.06 -0.04 2.12 2.08 2da6A9 VAL 69 HG13 0.03 0.03 -0.16 -0.04 0.97 0.83 2da6A9 VAL 69 HG23 -0.07 0.02 -0.00 -0.04 0.95 0.86 2da6A9 ARG 70 H 0.02 0.07 -0.02 -0.55 8.46 7.98 2da6A9 ARG 70 HA 0.16 0.07 0.35 -0.75 4.34 4.17 2da6A9 ARG 70 HB2 0.01 -0.08 0.18 -0.04 1.90 1.97 2da6A9 ARG 70 HB3 -0.40 0.07 0.02 -0.04 1.80 1.45 2da6A9 ARG 70 HG2 -0.20 -0.08 0.14 -0.04 1.67 1.49 2da6A9 ARG 70 HG3 -0.62 0.04 0.20 -0.04 1.67 1.25 2da6A9 ARG 70 HD2 -0.56 0.14 0.04 -0.04 3.22 2.79 2da6A9 ARG 70 HD3 -1.03 0.02 0.01 -0.04 3.22 2.18 2da6A9 VAL 71 H 0.31 0.36 -0.39 -0.55 8.24 7.98 2da6A9 VAL 71 HA 0.54 0.03 0.43 -0.75 4.13 4.38 2da6A9 VAL 71 HB 0.14 0.11 -0.01 -0.04 2.12 2.33 2da6A9 VAL 71 HG13 0.12 -0.02 -0.02 -0.04 0.97 1.01 2da6A9 VAL 71 HG23 0.24 -0.03 -0.17 -0.04 0.95 0.95 2da6A9 TYR 72 H 0.34 0.41 -0.07 -0.55 8.29 8.42 2da6A9 TYR 72 HA 0.13 0.03 0.42 -0.75 4.56 4.39 2da6A9 TYR 72 HB2 0.05 -0.03 0.12 -0.04 3.06 3.17 2da6A9 TYR 72 HB3 0.10 0.07 0.29 -0.04 2.98 3.40 2da6A9 TYR 72 HD2 0.08 0.02 -0.22 -0.04 7.15 6.99 2da6A9 TYR 72 HE2 0.05 0.00 -0.05 -0.04 6.85 6.82 2da6A9 ASN 73 H 0.47 0.56 -0.23 -0.55 8.53 8.79 2da6A9 ASN 73 HA 0.26 0.06 0.52 -0.75 4.76 4.84 2da6A9 ASN 73 HB2 0.37 0.11 0.11 -0.04 2.88 3.43 2da6A9 ASN 73 HB3 0.29 0.00 -0.03 -0.04 2.79 3.01 2da6A9 ASN 73 HD21 0.27 0.08 -0.18 -0.04 7.03 7.15 2da6A9 ASN 73 HD22 0.17 -0.02 -0.07 -0.04 7.74 7.78 2da6A9 TRP 74 H 0.65 0.46 -0.03 -0.55 7.97 8.51 2da6A9 TRP 74 HA 0.19 0.03 0.42 -0.75 4.62 4.50 2da6A9 TRP 74 HB2 0.56 0.03 0.13 -0.04 3.23 3.91 2da6A9 TRP 74 HB3 0.15 0.08 0.17 -0.04 3.23 3.59 2da6A9 TRP 74 HD1 -0.24 -0.01 0.01 -0.04 7.22 6.95 2da6A9 TRP 74 HE1 -0.47 -0.00 -0.01 -0.04 10.20 9.68 2da6A9 TRP 74 HE3 -0.64 0.09 -0.36 -0.04 7.59 6.64 2da6A9 TRP 74 HZ2 -1.67 0.00 -0.06 -0.04 7.44 5.67 2da6A9 TRP 74 HZ3 -1.32 0.07 -0.06 -0.04 7.13 5.78 2da6A9 TRP 74 HH2 -0.99 0.03 -0.15 -0.04 7.19 6.03 2da6A9 PHE 75 H 0.68 0.56 -0.21 -0.55 8.34 8.82 2da6A9 PHE 75 HA 0.21 0.05 0.51 -0.75 4.62 4.64 2da6A9 PHE 75 HB2 0.14 0.10 0.16 -0.04 3.15 3.51 2da6A9 PHE 75 HB3 0.11 0.05 0.03 -0.04 3.06 3.21 2da6A9 PHE 75 HD2 0.20 0.23 0.10 -0.04 7.28 7.76 2da6A9 PHE 75 HE2 -0.14 0.08 0.00 -0.04 7.38 7.28 2da6A9 PHE 75 HZ 0.02 -0.05 -0.05 -0.04 7.32 7.20 2da6A9 ALA 76 H 0.08 0.34 -0.27 -0.55 8.40 8.01 2da6A9 ALA 76 HA -0.04 0.04 0.43 -0.75 4.34 4.01 2da6A9 ALA 76 HB3 -0.10 0.05 0.16 -0.04 1.41 1.48 2da6A9 ASN 77 H -0.07 0.52 -0.17 -0.55 8.53 8.26 2da6A9 ASN 77 HA -0.06 0.04 0.48 -0.75 4.76 4.46 2da6A9 ASN 77 HB2 -0.07 0.08 0.13 -0.04 2.88 2.98 2da6A9 ASN 77 HB3 -0.31 0.09 0.06 -0.04 2.79 2.59 2da6A9 ASN 77 HD21 -0.01 0.00 0.02 -0.04 7.03 7.01 2da6A9 ASN 77 HD22 -0.01 0.00 0.01 -0.04 7.74 7.70 2da6A9 ARG 78 H -0.40 0.38 -0.25 -0.55 8.46 7.64 2da6A9 ARG 78 HA -0.43 0.02 0.48 -0.75 4.34 3.65 2da6A9 ARG 78 HB2 -0.55 0.15 0.17 -0.04 1.90 1.63 2da6A9 ARG 78 HB3 -0.93 -0.04 0.10 -0.04 1.80 0.89 2da6A9 ARG 78 HG2 -1.49 0.12 0.15 -0.04 1.67 0.40 2da6A9 ARG 78 HG3 -2.82 -0.04 0.01 -0.04 1.67 -1.21 2da6A9 ARG 78 HD2 -1.50 -0.04 -0.01 -0.04 3.22 1.63 2da6A9 ARG 78 HD3 -0.84 -0.00 0.03 -0.04 3.22 2.37 2da6A9 ARG 79 H -0.06 0.35 -0.42 -0.55 8.46 7.79 2da6A9 ARG 79 HA 0.06 0.11 0.78 -0.75 4.34 4.54 2da6A9 ARG 79 HB2 0.06 0.14 0.16 -0.04 1.90 2.22 2da6A9 ARG 79 HB3 0.05 -0.06 0.03 -0.04 1.80 1.77 2da6A9 ARG 79 HG2 0.17 -0.06 0.03 -0.04 1.67 1.77 2da6A9 ARG 79 HG3 0.34 0.07 -0.02 -0.04 1.67 2.02 2da6A9 ARG 79 HD2 0.05 -0.08 -0.04 -0.04 3.22 3.11 2da6A9 ARG 79 HD3 0.04 -0.00 -0.11 -0.04 3.22 3.11 2da6A9 LYS 80 H -0.03 0.33 -0.10 -0.55 8.42 8.06 2da6A9 LYS 80 HA 0.02 0.08 0.59 -0.75 4.32 4.25 2da6A9 LYS 80 HB2 -0.00 0.05 0.23 -0.04 1.87 2.10 2da6A9 LYS 80 HB3 0.04 -0.05 0.04 -0.04 1.79 1.78 2da6A9 LYS 80 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 2da6A9 LYS 80 HG3 -0.00 0.10 0.05 -0.04 1.46 1.57 2da6A9 LYS 80 HD2 0.01 -0.02 -0.15 -0.04 1.69 1.49 2da6A9 LYS 80 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 2da6A9 LYS 80 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2da6A9 LYS 80 HE3 0.04 -0.03 -0.05 -0.04 2.99 2.90 2da6A9 GLU 81 H -0.03 0.37 -0.20 -0.55 8.60 8.20 2da6A9 GLU 81 HA 0.13 0.09 0.60 -0.75 4.29 4.35 2da6A9 GLU 81 HB2 -0.07 -0.04 0.06 -0.04 2.09 2.00 2da6A9 GLU 81 HB3 -0.07 0.14 0.14 -0.04 1.99 2.16 2da6A9 GLU 81 HG2 -0.13 0.10 0.11 -0.04 2.34 2.38 2da6A9 GLU 81 HG3 -0.08 0.00 -0.18 -0.04 2.34 2.05 2da6A9 GLU 82 H -0.02 0.27 -0.19 -0.55 8.60 8.12 2da6A9 GLU 82 HA 0.00 0.05 0.38 -0.75 4.29 3.97 2da6A9 GLU 82 HB2 0.02 -0.02 0.05 -0.04 2.09 2.10 2da6A9 GLU 82 HB3 -0.02 0.10 0.16 -0.04 1.99 2.19 2da6A9 GLU 82 HG2 0.02 -0.04 0.12 -0.04 2.34 2.41 2da6A9 GLU 82 HG3 0.03 0.02 -0.10 -0.04 2.34 2.25 2da6A9 ALA 83 H 0.04 0.25 -0.50 -0.55 8.40 7.65 2da6A9 ALA 83 HA 0.03 0.11 0.53 -0.75 4.34 4.25 2da6A9 ALA 83 HB3 0.01 0.08 0.05 -0.04 1.41 1.51 2da6A9 PHE 84 H 0.16 0.19 -0.56 -0.55 8.34 7.58 2da6A9 PHE 84 HA -0.01 0.03 0.43 -0.75 4.62 4.31 2da6A9 PHE 84 HB2 -0.02 0.20 0.34 -0.04 3.15 3.63 2da6A9 PHE 84 HB3 -0.02 -0.03 0.24 -0.04 3.06 3.21 2da6A9 PHE 84 HD2 -0.01 -0.00 -0.25 -0.04 7.28 6.97 2da6A9 PHE 84 HE2 -0.00 0.00 -0.05 -0.04 7.38 7.29 2da6A9 PHE 84 HZ 0.00 0.04 -0.04 -0.04 7.32 7.27 2da6A9 ARG 85 H 0.20 0.37 -0.03 -0.55 8.46 8.46 2da6A9 ARG 85 HA 0.17 0.02 0.28 -0.75 4.34 4.05 2da6A9 ARG 85 HB2 0.05 0.10 0.04 -0.04 1.90 2.05 2da6A9 ARG 85 HB3 0.04 0.02 -0.03 -0.04 1.80 1.79 2da6A9 ARG 85 HG2 0.01 -0.02 0.05 -0.04 1.67 1.67 2da6A9 ARG 85 HG3 -0.02 0.02 0.06 -0.04 1.67 1.69 2da6A9 ARG 85 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 2da6A9 ARG 85 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 2da6A9 GLN 86 H 0.08 0.10 -1.26 -0.55 8.47 6.85 2da6A9 GLN 86 HA 0.03 0.09 0.67 -0.75 4.36 4.40 2da6A9 GLN 86 HB2 0.02 0.17 0.11 -0.04 2.15 2.41 2da6A9 GLN 86 HB3 0.02 -0.06 0.06 -0.04 2.02 2.00 2da6A9 GLN 86 HG2 0.04 -0.05 -0.09 -0.04 2.40 2.26 2da6A9 GLN 86 HG3 0.03 0.00 0.05 -0.04 2.39 2.42 2da6A9 GLN 86 HE21 0.02 0.04 -0.06 -0.04 6.97 6.94 2da6A9 GLN 86 HE22 0.02 -0.03 -0.04 -0.04 7.69 7.59 2da6A9 LYS 87 H 0.01 0.63 0.31 -0.55 8.42 8.83 2da6A9 LYS 87 HA -0.04 0.02 0.53 -0.75 4.32 4.07 2da6A9 LYS 87 HB2 -0.10 -0.01 0.10 -0.04 1.87 1.82 2da6A9 LYS 87 HB3 -0.23 0.05 0.24 -0.04 1.79 1.81 2da6A9 LYS 87 HG2 -0.10 -0.06 -0.01 -0.04 1.46 1.25 2da6A9 LYS 87 HG3 -0.17 -0.02 -0.01 -0.04 1.46 1.21 2da6A9 LYS 87 HD2 -0.20 0.08 -0.58 -0.04 1.69 0.95 2da6A9 LYS 87 HD3 -0.17 -0.02 -0.16 -0.04 1.68 1.29 2da6A9 LYS 87 HE2 -0.84 0.00 0.01 -0.04 2.99 2.12 2da6A9 LYS 87 HE3 -0.86 0.01 -0.05 -0.04 2.99 2.05 2da6A9 LEU 88 H 0.03 0.63 -0.05 -0.55 8.37 8.43 2da6A9 LEU 88 HA 0.00 0.05 0.32 -0.75 4.35 3.97 2da6A9 LEU 88 HB2 0.10 -0.04 0.02 -0.04 1.64 1.68 2da6A9 LEU 88 HB3 0.19 -0.01 0.00 -0.04 1.64 1.78 2da6A9 LEU 88 HG 0.22 0.14 -0.14 -0.04 1.64 1.82 2da6A9 LEU 88 HD13 0.06 0.01 -0.25 -0.04 0.93 0.71 2da6A9 LEU 88 HD23 0.26 -0.03 -0.10 -0.04 0.89 0.98 2da6A9 ALA 89 H 0.02 0.14 -1.04 -0.55 8.40 6.97 2da6A9 ALA 89 HA 0.02 0.13 0.71 -0.75 4.34 4.44 2da6A9 ALA 89 HB3 0.02 0.02 0.08 -0.04 1.41 1.48 2da6A9 MET 90 H 0.00 0.28 -0.01 -0.55 8.47 8.20 2da6A9 MET 90 HA 0.00 0.08 0.62 -0.75 4.52 4.48 2da6A9 MET 90 HB2 -0.00 -0.08 0.12 -0.04 2.15 2.15 2da6A9 MET 90 HB3 -0.00 -0.03 0.11 -0.04 2.03 2.07 2da6A9 MET 90 HG2 -0.01 0.23 0.33 -0.04 2.63 3.14 2da6A9 MET 90 HG3 -0.02 0.11 0.06 -0.04 2.56 2.68 2da6A9 MET 90 HE3 -0.01 0.03 -0.13 -0.04 2.10 1.95 2da6A9 ASP 91 H 0.00 0.14 -0.41 -0.55 8.40 7.59 2da6A9 ASP 91 HA 0.01 0.11 0.69 -0.75 4.63 4.69 2da6A9 ASP 91 HB2 -0.01 0.14 0.01 -0.04 2.71 2.81 2da6A9 ASP 91 HB3 0.02 0.03 -0.19 -0.04 2.70 2.52 2da6A9 ALA 92 H 0.05 0.03 0.12 -0.55 8.40 8.05 2da6A9 ALA 92 HA 0.02 0.27 0.83 -0.75 4.34 4.71 2da6A9 ALA 92 HB3 0.05 0.00 0.04 -0.04 1.41 1.46 2da6A9 TYR 93 H 0.13 -0.00 0.04 -0.55 8.29 7.92 2da6A9 TYR 93 HA 0.01 0.15 0.90 -0.75 4.56 4.86 2da6A9 TYR 93 HB2 -0.00 -0.05 0.05 -0.04 3.06 3.02 2da6A9 TYR 93 HB3 -0.00 0.03 0.19 -0.04 2.98 3.16 2da6A9 TYR 93 HD2 0.01 0.03 -0.09 -0.04 7.15 7.05 2da6A9 TYR 93 HE2 0.01 0.02 -0.04 -0.04 6.85 6.79 2da6A9 SER 94 H -0.11 0.18 -0.01 -0.55 8.46 7.97 2da6A9 SER 94 HA 0.05 0.15 0.67 -0.75 4.49 4.60 2da6A9 SER 94 HB2 0.04 -0.04 -0.03 -0.04 3.95 3.88 2da6A9 SER 94 HB3 0.01 0.23 -0.01 -0.04 3.93 4.12 2da6A9 SER 95 H -0.19 -0.01 0.08 -0.55 8.46 7.79 2da6A9 SER 95 HA -0.05 -0.01 0.35 -0.75 4.49 4.02 2da6A9 SER 95 HB2 -0.11 0.02 0.00 -0.04 3.95 3.82 2da6A9 SER 95 HB3 -0.19 -0.00 0.13 -0.04 3.93 3.83 2da6A9 ASN 96 H 0.01 0.17 0.22 -0.55 8.53 8.39 2da6A9 ASN 96 HA 0.08 0.06 0.47 -0.75 4.76 4.62 2da6A9 ASN 96 HB2 0.11 0.32 -0.24 -0.04 2.88 3.03 2da6A9 ASN 96 HB3 0.09 -0.07 -0.12 -0.04 2.79 2.65 2da6A9 ASN 96 HD21 0.08 -0.06 -0.30 -0.04 7.03 6.70 2da6A9 ASN 96 HD22 0.07 0.03 -0.03 -0.04 7.74 7.77 2da6A9 SER 97 H 0.05 0.18 0.11 -0.55 8.46 8.26 2da6A9 SER 97 HA 0.02 0.07 0.87 -0.75 4.49 4.69 2da6A9 SER 97 HB2 0.02 0.18 0.01 -0.04 3.95 4.12 2da6A9 SER 97 HB3 0.03 -0.06 0.03 -0.04 3.93 3.88 2da6A9 GLY 98 H 0.01 0.08 0.14 -0.55 8.43 8.12 2da6A9 GLY 98 HA2 0.01 0.10 0.40 -0.51 4.01 4.01 2da6A9 GLY 98 HA3 -0.01 -0.07 0.33 -0.51 4.01 3.75 2da6A9 PRO 99 HA 0.01 0.17 0.42 -0.51 4.44 4.54 2da6A9 PRO 99 HB2 0.01 0.04 -0.03 -0.04 2.28 2.25 2da6A9 PRO 99 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 2da6A9 PRO 99 HG2 -0.00 -0.07 0.13 -0.04 2.03 2.05 2da6A9 PRO 99 HG3 0.01 0.06 0.09 -0.04 2.03 2.14 2da6A9 PRO 99 HD2 -0.01 0.03 0.23 -0.04 3.68 3.89 2da6A9 PRO 99 HD3 0.01 0.18 0.19 -0.04 3.65 4.00 2da6A9 SER 100 H -0.01 0.05 -0.04 -0.55 8.46 7.91 2da6A9 SER 100 HA -0.00 0.03 0.30 -0.75 4.49 4.06 2da6A9 SER 100 HB2 -0.01 -0.09 0.06 -0.04 3.95 3.88 2da6A9 SER 100 HB3 -0.01 0.01 -0.02 -0.04 3.93 3.87 2da6A9 SER 101 H -0.00 -0.04 -0.32 -0.55 8.46 7.55 2da6A9 SER 101 HA -0.00 -0.02 0.46 -0.75 4.49 4.17 2da6A9 SER 101 HB2 -0.00 -0.08 0.04 -0.04 3.95 3.87 2da6A9 SER 101 HB3 0.00 0.10 -0.02 -0.04 3.93 3.97 2da6A9 GLY 102 H 0.00 0.01 0.08 -0.55 8.43 7.97 2da6A9 GLY 102 HA2 0.01 0.24 0.36 -0.51 4.01 4.11 2da6A9 GLY 102 HA3 0.00 -0.00 0.20 -0.51 4.01 3.70