============================================================================= 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 -5.853 -8.705 -5.265 -99.200 -91.000 TRP 13 1.040 -3.538 -6.350 -2.278 -99.200 -91.000 TRP6 13 1.020 -2.074 -7.994 -3.125 -99.200 -91.000 TYR 22 0.840 1.301 -3.186 4.729 -99.200 -91.000 TYR 25 0.840 7.263 -0.023 -0.318 -99.200 -91.000 HIS 59 0.900 -5.995 -24.548 -9.319 -99.200 -91.000 TYR 72 0.840 3.622 -1.961 -11.855 -99.200 -91.000 TRP 74 1.040 -0.188 -3.372 -1.306 -99.200 -91.000 TRP6 74 1.020 1.919 -3.028 -0.303 -99.200 -91.000 PHE 75 1.000 5.959 -3.965 -3.026 -99.200 -91.000 PHE 84 1.000 -1.376 13.226 -3.740 -99.200 -91.000 TYR 93 0.840 7.707 27.493 -10.637 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da6A12 GLY 1 HA2 0.00 0.01 0.16 -0.51 4.01 3.68 2da6A12 GLY 1 HA3 0.00 -0.03 0.17 -0.51 4.01 3.64 2da6A12 SER 2 H 0.00 0.12 0.07 -0.55 8.46 8.11 2da6A12 SER 2 HA 0.00 0.12 0.56 -0.75 4.49 4.41 2da6A12 SER 2 HB2 0.00 -0.04 0.16 -0.04 3.95 4.03 2da6A12 SER 2 HB3 0.00 0.03 0.03 -0.04 3.93 3.96 2da6A12 SER 3 H 0.00 0.11 0.01 -0.55 8.46 8.03 2da6A12 SER 3 HA 0.00 0.23 0.89 -0.75 4.49 4.86 2da6A12 SER 3 HB2 0.00 -0.03 0.15 -0.04 3.95 4.02 2da6A12 SER 3 HB3 0.00 0.04 -0.01 -0.04 3.93 3.93 2da6A12 GLY 4 H 0.00 0.27 -0.20 -0.55 8.43 7.95 2da6A12 GLY 4 HA2 0.00 0.04 0.25 -0.51 4.01 3.80 2da6A12 GLY 4 HA3 0.00 0.20 0.72 -0.51 4.01 4.43 2da6A12 SER 5 H 0.01 0.17 -0.32 -0.55 8.46 7.77 2da6A12 SER 5 HA 0.01 0.13 0.63 -0.75 4.49 4.51 2da6A12 SER 5 HB2 0.01 0.14 0.08 -0.04 3.95 4.14 2da6A12 SER 5 HB3 0.01 -0.03 -0.03 -0.04 3.93 3.84 2da6A12 SER 6 H 0.01 0.24 -0.08 -0.55 8.46 8.08 2da6A12 SER 6 HA 0.01 0.07 0.63 -0.75 4.49 4.44 2da6A12 SER 6 HB2 0.00 0.17 0.27 -0.04 3.95 4.36 2da6A12 SER 6 HB3 0.01 -0.04 0.15 -0.04 3.93 4.00 2da6A12 GLY 7 H 0.01 0.37 -0.13 -0.55 8.43 8.14 2da6A12 GLY 7 HA2 0.01 -0.06 0.34 -0.51 4.01 3.79 2da6A12 GLY 7 HA3 0.01 0.09 0.32 -0.51 4.01 3.92 2da6A12 ARG 8 H 0.01 0.08 0.08 -0.55 8.46 8.08 2da6A12 ARG 8 HA 0.02 -0.07 0.39 -0.75 4.34 3.93 2da6A12 ARG 8 HB2 0.02 -0.01 0.10 -0.04 1.90 1.97 2da6A12 ARG 8 HB3 0.02 0.17 0.02 -0.04 1.80 1.97 2da6A12 ARG 8 HG2 0.01 -0.06 0.11 -0.04 1.67 1.69 2da6A12 ARG 8 HG3 0.01 0.01 0.05 -0.04 1.67 1.70 2da6A12 ARG 8 HD2 0.02 -0.04 0.07 -0.04 3.22 3.23 2da6A12 ARG 8 HD3 0.02 -0.01 0.03 -0.04 3.22 3.21 2da6A12 ASN 9 H 0.03 0.01 0.24 -0.55 8.53 8.26 2da6A12 ASN 9 HA 0.02 0.16 0.59 -0.75 4.76 4.78 2da6A12 ASN 9 HB2 0.02 0.10 0.17 -0.04 2.88 3.13 2da6A12 ASN 9 HB3 0.03 -0.10 0.14 -0.04 2.79 2.82 2da6A12 ASN 9 HD21 0.01 0.13 0.06 -0.04 7.03 7.20 2da6A12 ASN 9 HD22 0.01 -0.06 0.03 -0.04 7.74 7.67 2da6A12 ARG 10 H 0.05 -0.03 0.06 -0.55 8.46 7.99 2da6A12 ARG 10 HA 0.07 0.10 0.69 -0.75 4.34 4.44 2da6A12 ARG 10 HB2 0.16 0.10 0.05 -0.04 1.90 2.16 2da6A12 ARG 10 HB3 0.10 -0.03 0.07 -0.04 1.80 1.90 2da6A12 ARG 10 HG2 0.07 -0.02 0.05 -0.04 1.67 1.73 2da6A12 ARG 10 HG3 0.10 0.03 -0.01 -0.04 1.67 1.75 2da6A12 ARG 10 HD2 0.06 -0.07 0.09 -0.04 3.22 3.26 2da6A12 ARG 10 HD3 0.05 -0.02 0.08 -0.04 3.22 3.29 2da6A12 PHE 11 H 0.26 0.04 0.14 -0.55 8.34 8.23 2da6A12 PHE 11 HA -0.09 0.15 0.53 -0.75 4.62 4.46 2da6A12 PHE 11 HB2 -0.16 0.14 0.15 -0.04 3.15 3.23 2da6A12 PHE 11 HB3 -0.16 0.02 0.15 -0.04 3.06 3.04 2da6A12 PHE 11 HD2 -0.30 -0.01 -0.03 -0.04 7.28 6.90 2da6A12 PHE 11 HE2 -0.94 -0.01 -0.18 -0.04 7.38 6.21 2da6A12 PHE 11 HZ -4.20 -0.10 -0.14 -0.04 7.32 2.84 2da6A12 LYS 12 H -0.27 0.19 0.10 -0.55 8.42 7.89 2da6A12 LYS 12 HA -0.33 0.11 0.90 -0.75 4.32 4.24 2da6A12 LYS 12 HB2 -0.09 0.01 0.01 -0.04 1.87 1.75 2da6A12 LYS 12 HB3 -0.14 -0.01 0.14 -0.04 1.79 1.73 2da6A12 LYS 12 HG2 -0.07 0.28 -0.17 -0.04 1.46 1.46 2da6A12 LYS 12 HG3 -0.03 -0.05 0.03 -0.04 1.46 1.37 2da6A12 LYS 12 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 2da6A12 LYS 12 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 2da6A12 LYS 12 HE2 -0.04 0.06 -0.04 -0.04 2.99 2.94 2da6A12 LYS 12 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2da6A12 TRP 13 H -0.27 0.12 0.10 -0.55 7.97 7.38 2da6A12 TRP 13 HA -0.49 0.03 0.33 -0.75 4.62 3.73 2da6A12 TRP 13 HB2 -0.06 0.04 0.07 -0.04 3.23 3.24 2da6A12 TRP 13 HB3 -0.10 -0.10 0.07 -0.04 3.23 3.06 2da6A12 TRP 13 HD1 0.17 0.04 0.05 -0.04 7.22 7.43 2da6A12 TRP 13 HE1 0.54 0.02 0.01 -0.04 10.20 10.74 2da6A12 TRP 13 HE3 0.03 -0.12 -0.05 -0.04 7.59 7.41 2da6A12 TRP 13 HZ2 0.33 0.23 -0.37 -0.04 7.44 7.60 2da6A12 TRP 13 HZ3 0.11 -0.02 -0.08 -0.04 7.13 7.09 2da6A12 TRP 13 HH2 0.11 -0.11 -0.21 -0.04 7.19 6.94 2da6A12 GLY 14 H 0.25 -0.04 0.13 -0.55 8.43 8.22 2da6A12 GLY 14 HA2 0.04 0.32 0.73 -0.51 4.01 4.59 2da6A12 GLY 14 HA3 0.07 -0.03 0.37 -0.51 4.01 3.91 2da6A12 PRO 15 HA 0.04 0.16 0.43 -0.51 4.44 4.56 2da6A12 PRO 15 HB2 0.02 0.07 -0.01 -0.04 2.28 2.31 2da6A12 PRO 15 HB3 0.02 0.10 0.10 -0.04 2.02 2.19 2da6A12 PRO 15 HG2 0.02 -0.09 0.14 -0.04 2.03 2.07 2da6A12 PRO 15 HG3 0.02 0.15 0.09 -0.04 2.03 2.25 2da6A12 PRO 15 HD2 0.04 0.06 0.24 -0.04 3.68 3.98 2da6A12 PRO 15 HD3 0.03 0.25 0.19 -0.04 3.65 4.08 2da6A12 ALA 16 H 0.04 0.15 -0.01 -0.55 8.40 8.03 2da6A12 ALA 16 HA 0.02 0.18 0.51 -0.75 4.34 4.29 2da6A12 ALA 16 HB3 0.02 0.03 0.02 -0.04 1.41 1.44 2da6A12 SER 17 H 0.07 0.07 -0.12 -0.55 8.46 7.93 2da6A12 SER 17 HA 0.04 0.06 0.31 -0.75 4.49 4.15 2da6A12 SER 17 HB2 0.24 -0.16 0.10 -0.04 3.95 4.08 2da6A12 SER 17 HB3 0.39 0.08 -0.03 -0.04 3.93 4.32 2da6A12 GLN 18 H 0.04 0.27 -0.34 -0.55 8.47 7.89 2da6A12 GLN 18 HA -0.58 -0.01 0.31 -0.75 4.36 3.32 2da6A12 GLN 18 HB2 0.07 0.17 0.06 -0.04 2.15 2.40 2da6A12 GLN 18 HB3 0.21 0.01 -0.05 -0.04 2.02 2.15 2da6A12 GLN 18 HG2 -0.11 -0.09 0.02 -0.04 2.40 2.18 2da6A12 GLN 18 HG3 0.15 0.19 -0.05 -0.04 2.39 2.64 2da6A12 GLN 18 HE21 0.23 -0.01 -0.12 -0.04 6.97 7.03 2da6A12 GLN 18 HE22 0.16 0.00 -0.06 -0.04 7.69 7.76 2da6A12 GLN 19 H 0.03 0.32 -0.22 -0.55 8.47 8.05 2da6A12 GLN 19 HA 0.18 -0.01 0.36 -0.75 4.36 4.14 2da6A12 GLN 19 HB2 0.01 0.15 0.16 -0.04 2.15 2.42 2da6A12 GLN 19 HB3 0.01 -0.04 0.05 -0.04 2.02 1.99 2da6A12 GLN 19 HG2 -0.01 -0.07 0.10 -0.04 2.40 2.39 2da6A12 GLN 19 HG3 0.01 0.36 0.22 -0.04 2.39 2.94 2da6A12 GLN 19 HE21 -0.04 -0.00 0.03 -0.04 6.97 6.91 2da6A12 GLN 19 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.61 2da6A12 ILE 20 H -0.06 0.52 -0.27 -0.55 8.25 7.89 2da6A12 ILE 20 HA -0.03 -0.02 0.38 -0.75 4.18 3.76 2da6A12 ILE 20 HB -0.11 0.18 0.16 -0.04 1.89 2.08 2da6A12 ILE 20 HG12 -0.01 -0.03 -0.04 -0.04 1.49 1.37 2da6A12 ILE 20 HG13 -0.02 0.10 -0.01 -0.04 1.21 1.24 2da6A12 ILE 20 HG23 -0.04 -0.04 -0.08 -0.04 0.93 0.73 2da6A12 ILE 20 HD13 0.01 -0.05 -0.28 -0.04 0.88 0.52 2da6A12 LEU 21 H -0.43 0.56 -0.08 -0.55 8.37 7.87 2da6A12 LEU 21 HA -0.41 -0.03 0.41 -0.75 4.35 3.57 2da6A12 LEU 21 HB2 -1.99 0.12 0.12 -0.04 1.64 -0.15 2da6A12 LEU 21 HB3 -2.38 -0.06 0.05 -0.04 1.64 -0.79 2da6A12 LEU 21 HG -1.00 0.21 -0.03 -0.04 1.64 0.77 2da6A12 LEU 21 HD13 -3.11 -0.03 -0.04 -0.04 0.93 -2.29 2da6A12 LEU 21 HD23 -0.61 -0.04 -0.06 -0.04 0.89 0.15 2da6A12 TYR 22 H -0.23 0.48 -0.15 -0.55 8.29 7.84 2da6A12 TYR 22 HA 0.08 0.03 0.43 -0.75 4.56 4.35 2da6A12 TYR 22 HB2 -0.05 0.16 0.19 -0.04 3.06 3.31 2da6A12 TYR 22 HB3 0.01 -0.02 -0.00 -0.04 2.98 2.93 2da6A12 TYR 22 HD2 -0.03 0.03 -0.17 -0.04 7.15 6.94 2da6A12 TYR 22 HE2 0.01 -0.03 -0.09 -0.04 6.85 6.70 2da6A12 GLN 23 H 0.07 0.61 -0.02 -0.55 8.47 8.58 2da6A12 GLN 23 HA 0.08 0.01 0.35 -0.75 4.36 4.05 2da6A12 GLN 23 HB2 0.02 0.11 0.16 -0.04 2.15 2.40 2da6A12 GLN 23 HB3 0.03 -0.03 -0.02 -0.04 2.02 1.96 2da6A12 GLN 23 HG2 0.04 -0.01 0.04 -0.04 2.40 2.43 2da6A12 GLN 23 HG3 0.02 -0.03 -0.01 -0.04 2.39 2.32 2da6A12 GLN 23 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2da6A12 GLN 23 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 2da6A12 ALA 24 H 0.05 0.35 -0.53 -0.55 8.40 7.72 2da6A12 ALA 24 HA 0.08 0.03 0.56 -0.75 4.34 4.26 2da6A12 ALA 24 HB3 0.15 0.03 0.05 -0.04 1.41 1.60 2da6A12 TYR 25 H 0.25 0.62 0.12 -0.55 8.29 8.73 2da6A12 TYR 25 HA 0.39 0.28 0.44 -0.75 4.56 4.92 2da6A12 TYR 25 HB2 -0.26 0.01 0.17 -0.04 3.06 2.94 2da6A12 TYR 25 HB3 0.05 0.01 0.08 -0.04 2.98 3.07 2da6A12 TYR 25 HD2 -0.54 -0.02 -0.13 -0.04 7.15 6.42 2da6A12 TYR 25 HE2 -0.04 0.01 0.04 -0.04 6.85 6.82 2da6A12 ASP 26 H 0.22 0.51 -0.44 -0.55 8.40 8.14 2da6A12 ASP 26 HA 0.19 -0.01 0.31 -0.75 4.63 4.37 2da6A12 ASP 26 HB2 0.14 0.14 0.04 -0.04 2.71 2.99 2da6A12 ASP 26 HB3 0.09 0.06 -0.04 -0.04 2.70 2.77 2da6A12 ARG 27 H 0.11 0.33 -0.37 -0.55 8.46 7.97 2da6A12 ARG 27 HA 0.05 0.04 0.56 -0.75 4.34 4.23 2da6A12 ARG 27 HB2 0.04 0.04 0.17 -0.04 1.90 2.11 2da6A12 ARG 27 HB3 0.03 -0.11 0.05 -0.04 1.80 1.73 2da6A12 ARG 27 HG2 0.04 -0.06 0.02 -0.04 1.67 1.62 2da6A12 ARG 27 HG3 0.06 0.39 0.22 -0.04 1.67 2.30 2da6A12 ARG 27 HD2 0.03 -0.03 0.04 -0.04 3.22 3.22 2da6A12 ARG 27 HD3 0.02 -0.07 0.02 -0.04 3.22 3.15 2da6A12 GLN 28 H 0.05 0.58 0.04 -0.55 8.47 8.59 2da6A12 GLN 28 HA -0.02 0.13 0.83 -0.75 4.36 4.55 2da6A12 GLN 28 HB2 -0.02 0.03 -0.13 -0.04 2.15 2.00 2da6A12 GLN 28 HB3 -0.02 -0.03 -0.07 -0.04 2.02 1.85 2da6A12 GLN 28 HG2 -0.06 -0.04 -0.32 -0.04 2.40 1.94 2da6A12 GLN 28 HG3 -0.08 -0.13 -0.60 -0.04 2.39 1.54 2da6A12 GLN 28 HE21 -0.03 -0.06 0.00 -0.04 6.97 6.84 2da6A12 GLN 28 HE22 -0.02 0.00 0.03 -0.04 7.69 7.66 2da6A12 LYS 29 H -0.09 0.10 0.09 -0.55 8.42 7.97 2da6A12 LYS 29 HA -0.83 0.21 0.57 -0.75 4.32 3.52 2da6A12 LYS 29 HB2 -0.08 -0.07 0.07 -0.04 1.87 1.76 2da6A12 LYS 29 HB3 -0.12 0.01 0.06 -0.04 1.79 1.70 2da6A12 LYS 29 HG2 -0.04 -0.02 0.04 -0.04 1.46 1.41 2da6A12 LYS 29 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 2da6A12 LYS 29 HD2 0.11 -0.02 -0.02 -0.04 1.69 1.72 2da6A12 LYS 29 HD3 0.20 -0.03 -0.00 -0.04 1.68 1.80 2da6A12 LYS 29 HE2 -0.13 0.09 -0.16 -0.04 2.99 2.76 2da6A12 LYS 29 HE3 0.03 -0.03 -0.27 -0.04 2.99 2.69 2da6A12 ASN 30 H -0.09 0.03 -0.08 -0.55 8.53 7.83 2da6A12 ASN 30 HA -0.08 0.28 0.88 -0.75 4.76 5.08 2da6A12 ASN 30 HB2 -0.04 -0.06 0.15 -0.04 2.88 2.89 2da6A12 ASN 30 HB3 -0.04 0.03 0.02 -0.04 2.79 2.76 2da6A12 ASN 30 HD21 -0.04 0.22 -0.46 -0.04 7.03 6.71 2da6A12 ASN 30 HD22 -0.02 0.02 -0.16 -0.04 7.74 7.55 2da6A12 PRO 31 HA -0.14 -0.01 0.40 -0.51 4.44 4.18 2da6A12 PRO 31 HB2 -0.37 -0.14 -0.11 -0.04 2.28 1.62 2da6A12 PRO 31 HB3 -0.37 0.11 -0.08 -0.04 2.02 1.64 2da6A12 PRO 31 HG2 -0.70 -0.04 0.03 -0.04 2.03 1.29 2da6A12 PRO 31 HG3 -2.47 0.09 -0.03 -0.04 2.03 -0.43 2da6A12 PRO 31 HD2 -0.22 0.12 0.19 -0.04 3.68 3.72 2da6A12 PRO 31 HD3 -0.21 0.36 -0.33 -0.04 3.65 3.43 2da6A12 SER 32 H -0.08 0.08 0.22 -0.55 8.46 8.14 2da6A12 SER 32 HA -0.04 0.30 0.72 -0.75 4.49 4.72 2da6A12 SER 32 HB2 -0.04 -0.00 0.17 -0.04 3.95 4.04 2da6A12 SER 32 HB3 -0.02 -0.09 0.16 -0.04 3.93 3.93 2da6A12 LYS 33 H -0.02 0.25 0.14 -0.55 8.42 8.24 2da6A12 LYS 33 HA -0.01 0.06 0.33 -0.75 4.32 3.93 2da6A12 LYS 33 HB2 -0.01 0.07 0.15 -0.04 1.87 2.03 2da6A12 LYS 33 HB3 -0.01 -0.01 0.10 -0.04 1.79 1.82 2da6A12 LYS 33 HG2 -0.01 0.03 -0.17 -0.04 1.46 1.27 2da6A12 LYS 33 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.43 2da6A12 LYS 33 HD2 -0.01 0.00 0.03 -0.04 1.69 1.68 2da6A12 LYS 33 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 2da6A12 LYS 33 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 2da6A12 LYS 33 HE3 -0.01 0.03 0.01 -0.04 2.99 2.97 2da6A12 GLU 34 H -0.02 0.00 -0.53 -0.55 8.60 7.50 2da6A12 GLU 34 HA -0.01 0.11 0.47 -0.75 4.29 4.11 2da6A12 GLU 34 HB2 -0.02 -0.08 0.09 -0.04 2.09 2.03 2da6A12 GLU 34 HB3 -0.01 0.08 -0.01 -0.04 1.99 2.01 2da6A12 GLU 34 HG2 -0.01 0.08 0.01 -0.04 2.34 2.38 2da6A12 GLU 34 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.31 2da6A12 GLU 35 H -0.04 -0.02 -0.00 -0.55 8.60 7.99 2da6A12 GLU 35 HA -0.03 0.10 0.36 -0.75 4.29 3.96 2da6A12 GLU 35 HB2 -0.11 -0.21 0.21 -0.04 2.09 1.94 2da6A12 GLU 35 HB3 -0.09 0.14 -0.02 -0.04 1.99 1.98 2da6A12 GLU 35 HG2 -0.04 -0.08 0.12 -0.04 2.34 2.29 2da6A12 GLU 35 HG3 -0.06 0.06 0.07 -0.04 2.34 2.37 2da6A12 ARG 36 H -0.11 0.47 -0.24 -0.55 8.46 8.03 2da6A12 ARG 36 HA -0.14 0.06 0.24 -0.75 4.34 3.75 2da6A12 ARG 36 HB2 -0.06 0.03 -0.19 -0.04 1.90 1.64 2da6A12 ARG 36 HB3 -0.02 -0.06 -0.12 -0.04 1.80 1.55 2da6A12 ARG 36 HG2 -0.32 -0.01 -0.10 -0.04 1.67 1.20 2da6A12 ARG 36 HG3 -0.21 0.14 -0.26 -0.04 1.67 1.29 2da6A12 ARG 36 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 2da6A12 ARG 36 HD3 -0.01 0.02 -0.09 -0.04 3.22 3.09 2da6A12 GLU 37 H -0.03 0.42 -0.36 -0.55 8.60 8.09 2da6A12 GLU 37 HA 0.01 -0.09 0.38 -0.75 4.29 3.83 2da6A12 GLU 37 HB2 -0.01 0.24 0.31 -0.04 2.09 2.59 2da6A12 GLU 37 HB3 0.00 -0.07 0.03 -0.04 1.99 1.90 2da6A12 GLU 37 HG2 -0.00 -0.11 0.16 -0.04 2.34 2.35 2da6A12 GLU 37 HG3 -0.00 -0.02 0.08 -0.04 2.34 2.36 2da6A12 ALA 38 H -0.01 0.66 -0.17 -0.55 8.40 8.33 2da6A12 ALA 38 HA 0.00 -0.04 0.38 -0.75 4.34 3.93 2da6A12 ALA 38 HB3 -0.00 0.07 0.12 -0.04 1.41 1.56 2da6A12 LEU 39 H -0.00 0.54 -0.67 -0.55 8.37 7.69 2da6A12 LEU 39 HA 0.00 0.07 0.71 -0.75 4.35 4.38 2da6A12 LEU 39 HB2 0.02 0.06 0.02 -0.04 1.64 1.69 2da6A12 LEU 39 HB3 -0.05 -0.08 0.01 -0.04 1.64 1.48 2da6A12 LEU 39 HG -0.03 0.27 -0.01 -0.04 1.64 1.83 2da6A12 LEU 39 HD13 0.06 -0.03 -0.05 -0.04 0.93 0.86 2da6A12 LEU 39 HD23 -0.00 0.02 -0.19 -0.04 0.89 0.67 2da6A12 VAL 40 H 0.03 0.47 0.04 -0.55 8.24 8.22 2da6A12 VAL 40 HA 0.11 -0.02 0.37 -0.75 4.13 3.84 2da6A12 VAL 40 HB 0.03 0.14 0.16 -0.04 2.12 2.41 2da6A12 VAL 40 HG13 0.03 -0.01 -0.23 -0.04 0.97 0.72 2da6A12 VAL 40 HG23 0.06 -0.03 -0.30 -0.04 0.95 0.64 2da6A12 GLU 41 H 0.03 0.53 -0.05 -0.55 8.60 8.56 2da6A12 GLU 41 HA 0.03 0.11 0.57 -0.75 4.29 4.26 2da6A12 GLU 41 HB2 0.02 0.02 -0.01 -0.04 2.09 2.08 2da6A12 GLU 41 HB3 0.02 -0.00 0.04 -0.04 1.99 2.01 2da6A12 GLU 41 HG2 0.02 0.16 0.07 -0.04 2.34 2.54 2da6A12 GLU 41 HG3 0.02 0.05 -0.02 -0.04 2.34 2.34 2da6A12 GLU 42 H 0.03 0.29 -0.18 -0.55 8.60 8.19 2da6A12 GLU 42 HA 0.02 0.04 0.38 -0.75 4.29 3.98 2da6A12 GLU 42 HB2 0.01 0.17 0.23 -0.04 2.09 2.46 2da6A12 GLU 42 HB3 0.01 -0.01 0.20 -0.04 1.99 2.15 2da6A12 GLU 42 HG2 0.00 0.04 0.01 -0.04 2.34 2.35 2da6A12 GLU 42 HG3 0.01 -0.08 -0.15 -0.04 2.34 2.08 2da6A12 CYS 43 H 0.06 0.41 -0.33 -0.55 8.50 8.08 2da6A12 CYS 43 HA 0.07 -0.02 0.39 -0.75 4.58 4.26 2da6A12 CYS 43 HB2 0.18 0.16 0.19 -0.04 2.97 3.45 2da6A12 CYS 43 HB3 0.26 -0.08 0.01 -0.04 2.97 3.12 2da6A12 ASN 44 H 0.10 0.36 -0.09 -0.55 8.53 8.35 2da6A12 ASN 44 HA 0.07 0.01 0.35 -0.75 4.76 4.43 2da6A12 ASN 44 HB2 0.05 0.20 0.20 -0.04 2.88 3.29 2da6A12 ASN 44 HB3 0.03 -0.05 0.02 -0.04 2.79 2.76 2da6A12 ASN 44 HD21 0.04 0.19 0.12 -0.04 7.03 7.34 2da6A12 ASN 44 HD22 0.01 0.14 0.25 -0.04 7.74 8.10 2da6A12 ARG 45 H 0.04 0.39 -0.71 -0.55 8.46 7.63 2da6A12 ARG 45 HA 0.02 -0.02 0.50 -0.75 4.34 4.08 2da6A12 ARG 45 HB2 0.02 0.04 0.11 -0.04 1.90 2.03 2da6A12 ARG 45 HB3 0.02 0.15 0.23 -0.04 1.80 2.16 2da6A12 ARG 45 HG2 0.02 -0.03 -0.32 -0.04 1.67 1.30 2da6A12 ARG 45 HG3 0.02 -0.05 0.02 -0.04 1.67 1.61 2da6A12 ARG 45 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.16 2da6A12 ARG 45 HD3 0.02 0.03 0.04 -0.04 3.22 3.27 2da6A12 ALA 46 H 0.03 0.71 0.16 -0.55 8.40 8.76 2da6A12 ALA 46 HA 0.02 0.02 0.41 -0.75 4.34 4.04 2da6A12 ALA 46 HB3 0.03 0.02 0.09 -0.04 1.41 1.50 2da6A12 GLU 47 H 0.05 0.77 -0.17 -0.55 8.60 8.70 2da6A12 GLU 47 HA 0.04 -0.10 0.36 -0.75 4.29 3.83 2da6A12 GLU 47 HB2 0.05 0.17 0.03 -0.04 2.09 2.30 2da6A12 GLU 47 HB3 0.04 0.02 -0.01 -0.04 1.99 2.00 2da6A12 GLU 47 HG2 0.09 -0.24 0.04 -0.04 2.34 2.18 2da6A12 GLU 47 HG3 0.11 0.13 -0.26 -0.04 2.34 2.28 2da6A12 CYS 48 H 0.02 0.44 -0.38 -0.55 8.50 8.04 2da6A12 CYS 48 HA -0.00 -0.04 0.24 -0.75 4.58 4.03 2da6A12 CYS 48 HB2 0.00 0.18 -0.15 -0.04 2.97 2.96 2da6A12 CYS 48 HB3 -0.01 -0.12 -1.09 -0.04 2.97 1.71 2da6A12 LEU 49 H 0.01 0.37 -0.22 -0.55 8.37 7.98 2da6A12 LEU 49 HA 0.01 0.18 0.36 -0.75 4.35 4.14 2da6A12 LEU 49 HB2 0.01 -0.01 0.19 -0.04 1.64 1.79 2da6A12 LEU 49 HB3 0.01 -0.03 0.05 -0.04 1.64 1.62 2da6A12 LEU 49 HG 0.01 0.15 -0.01 -0.04 1.64 1.75 2da6A12 LEU 49 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 2da6A12 LEU 49 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.79 2da6A12 GLN 50 H 0.01 0.62 0.04 -0.55 8.47 8.59 2da6A12 GLN 50 HA 0.01 0.03 0.41 -0.75 4.36 4.06 2da6A12 GLN 50 HB2 0.01 -0.03 0.07 -0.04 2.15 2.16 2da6A12 GLN 50 HB3 0.01 -0.06 0.12 -0.04 2.02 2.06 2da6A12 GLN 50 HG2 0.02 0.15 0.21 -0.04 2.40 2.74 2da6A12 GLN 50 HG3 0.01 0.12 0.00 -0.04 2.39 2.49 2da6A12 GLN 50 HE21 0.03 0.11 -0.20 -0.04 6.97 6.88 2da6A12 GLN 50 HE22 0.04 -0.45 0.08 -0.04 7.69 7.32 2da6A12 ARG 51 H 0.01 0.50 -0.29 -0.55 8.46 8.13 2da6A12 ARG 51 HA 0.00 0.06 0.55 -0.75 4.34 4.20 2da6A12 ARG 51 HB2 0.00 0.14 0.14 -0.04 1.90 2.14 2da6A12 ARG 51 HB3 -0.00 -0.07 0.19 -0.04 1.80 1.88 2da6A12 ARG 51 HG2 0.00 -0.03 0.06 -0.04 1.67 1.67 2da6A12 ARG 51 HG3 0.01 -0.07 0.03 -0.04 1.67 1.60 2da6A12 ARG 51 HD2 0.01 0.04 -0.05 -0.04 3.22 3.18 2da6A12 ARG 51 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 2da6A12 GLY 52 H 0.00 0.38 -0.91 -0.55 8.43 7.35 2da6A12 GLY 52 HA2 0.00 0.01 0.40 -0.51 4.01 3.92 2da6A12 GLY 52 HA3 0.00 -0.02 0.54 -0.51 4.01 4.02 2da6A12 VAL 53 H -0.00 -0.02 -0.86 -0.55 8.24 6.81 2da6A12 VAL 53 HA -0.01 -0.02 0.34 -0.75 4.13 3.68 2da6A12 VAL 53 HB -0.02 -0.09 -0.04 -0.04 2.12 1.93 2da6A12 VAL 53 HG13 -0.04 0.01 0.07 -0.04 0.97 0.97 2da6A12 VAL 53 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 2da6A12 SER 54 H -0.02 0.07 0.13 -0.55 8.46 8.09 2da6A12 SER 54 HA -0.00 0.33 0.77 -0.75 4.49 4.84 2da6A12 SER 54 HB2 -0.00 0.10 0.09 -0.04 3.95 4.09 2da6A12 SER 54 HB3 -0.00 -0.21 0.08 -0.04 3.93 3.75 2da6A12 PRO 55 HA 0.01 0.17 0.42 -0.51 4.44 4.53 2da6A12 PRO 55 HB2 0.01 0.01 0.06 -0.04 2.28 2.33 2da6A12 PRO 55 HB3 0.01 0.10 0.14 -0.04 2.02 2.23 2da6A12 PRO 55 HG2 0.01 0.01 -0.00 -0.04 2.03 2.01 2da6A12 PRO 55 HG3 0.01 0.08 0.05 -0.04 2.03 2.12 2da6A12 PRO 55 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 2da6A12 PRO 55 HD3 0.01 0.30 0.15 -0.04 3.65 4.06 2da6A12 SER 56 H 0.01 0.04 -0.63 -0.55 8.46 7.33 2da6A12 SER 56 HA 0.04 0.21 0.78 -0.75 4.49 4.77 2da6A12 SER 56 HB2 0.03 0.01 -0.03 -0.04 3.95 3.93 2da6A12 SER 56 HB3 0.04 0.03 0.08 -0.04 3.93 4.05 2da6A12 LYS 57 H -0.01 0.30 -0.23 -0.55 8.42 7.93 2da6A12 LYS 57 HA -0.01 0.21 0.87 -0.75 4.32 4.64 2da6A12 LYS 57 HB2 -0.10 0.04 0.16 -0.04 1.87 1.93 2da6A12 LYS 57 HB3 -0.23 0.01 0.18 -0.04 1.79 1.71 2da6A12 LYS 57 HG2 0.04 -0.14 -0.24 -0.04 1.46 1.08 2da6A12 LYS 57 HG3 0.01 0.03 0.01 -0.04 1.46 1.48 2da6A12 LYS 57 HD2 0.16 0.01 0.01 -0.04 1.69 1.83 2da6A12 LYS 57 HD3 0.26 0.07 -0.08 -0.04 1.68 1.89 2da6A12 LYS 57 HE2 0.05 0.00 -0.02 -0.04 2.99 2.98 2da6A12 LYS 57 HE3 0.07 0.02 -0.02 -0.04 2.99 3.03 2da6A12 ALA 58 H -0.02 0.23 -0.49 -0.55 8.40 7.58 2da6A12 ALA 58 HA -0.08 0.12 0.38 -0.75 4.34 4.01 2da6A12 ALA 58 HB3 0.01 0.06 -0.03 -0.04 1.41 1.41 2da6A12 HIS 59 H 0.01 0.13 -0.33 -0.55 8.41 7.67 2da6A12 HIS 59 HA -0.01 0.05 0.28 -0.75 4.63 4.20 2da6A12 HIS 59 HB2 -0.01 0.04 0.01 -0.04 3.26 3.27 2da6A12 HIS 59 HB3 -0.00 0.01 0.07 -0.04 3.20 3.23 2da6A12 HIS 59 HD2 0.00 0.09 0.06 -0.04 6.97 7.08 2da6A12 HIS 59 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 2da6A12 GLY 60 H -0.52 0.33 -0.77 -0.55 8.43 6.92 2da6A12 GLY 60 HA2 -0.03 0.06 0.44 -0.51 4.01 3.97 2da6A12 GLY 60 HA3 -0.16 0.06 0.26 -0.51 4.01 3.67 2da6A12 LEU 61 H -0.08 0.46 -0.03 -0.55 8.37 8.16 2da6A12 LEU 61 HA -0.02 0.01 0.26 -0.75 4.35 3.84 2da6A12 LEU 61 HB2 -0.01 0.07 -0.04 -0.04 1.64 1.61 2da6A12 LEU 61 HB3 0.01 -0.13 -0.63 -0.04 1.64 0.84 2da6A12 LEU 61 HG -0.03 -0.00 0.11 -0.04 1.64 1.68 2da6A12 LEU 61 HD13 0.01 -0.00 0.06 -0.04 0.93 0.96 2da6A12 LEU 61 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2da6A12 GLY 62 H -0.01 0.22 -0.76 -0.55 8.43 7.33 2da6A12 GLY 62 HA2 -0.01 0.05 0.31 -0.51 4.01 3.86 2da6A12 GLY 62 HA3 -0.00 0.06 0.42 -0.51 4.01 3.98 2da6A12 SER 63 H 0.00 0.21 0.33 -0.55 8.46 8.46 2da6A12 SER 63 HA -0.01 0.07 0.43 -0.75 4.49 4.23 2da6A12 SER 63 HB2 0.01 -0.00 0.15 -0.04 3.95 4.07 2da6A12 SER 63 HB3 0.02 0.03 0.12 -0.04 3.93 4.05 2da6A12 ASN 64 H 0.02 0.70 -0.33 -0.55 8.53 8.38 2da6A12 ASN 64 HA 0.24 0.13 0.64 -0.75 4.76 5.02 2da6A12 ASN 64 HB2 0.03 0.02 0.06 -0.04 2.88 2.94 2da6A12 ASN 64 HB3 0.03 -0.05 -0.01 -0.04 2.79 2.73 2da6A12 ASN 64 HD21 0.04 -0.02 -0.01 -0.04 7.03 7.00 2da6A12 ASN 64 HD22 0.03 -0.08 0.01 -0.04 7.74 7.66 2da6A12 LEU 65 H -0.02 0.44 -0.85 -0.55 8.37 7.40 2da6A12 LEU 65 HA -0.01 -0.02 0.44 -0.75 4.35 4.01 2da6A12 LEU 65 HB2 -0.02 -0.15 -0.08 -0.04 1.64 1.35 2da6A12 LEU 65 HB3 -0.07 0.18 0.01 -0.04 1.64 1.73 2da6A12 LEU 65 HG -0.03 0.13 -0.12 -0.04 1.64 1.58 2da6A12 LEU 65 HD13 0.01 0.01 -0.16 -0.04 0.93 0.74 2da6A12 LEU 65 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 2da6A12 VAL 66 H -0.01 0.09 0.18 -0.55 8.24 7.95 2da6A12 VAL 66 HA -0.31 0.13 0.68 -0.75 4.13 3.88 2da6A12 VAL 66 HB 0.09 0.11 0.15 -0.04 2.12 2.43 2da6A12 VAL 66 HG13 0.27 -0.01 -0.05 -0.04 0.97 1.14 2da6A12 VAL 66 HG23 0.20 -0.00 -0.02 -0.04 0.95 1.09 2da6A12 THR 67 H -0.08 0.16 0.19 -0.55 8.28 8.00 2da6A12 THR 67 HA -0.00 0.20 0.64 -0.75 4.39 4.47 2da6A12 THR 67 HB -0.04 -0.04 0.09 -0.04 4.32 4.29 2da6A12 THR 67 HG23 -0.07 0.08 -0.28 -0.04 1.22 0.91 2da6A12 GLU 68 H 0.01 0.26 0.11 -0.55 8.60 8.43 2da6A12 GLU 68 HA 0.05 0.05 0.26 -0.75 4.29 3.90 2da6A12 GLU 68 HB2 0.01 0.04 0.14 -0.04 2.09 2.24 2da6A12 GLU 68 HB3 0.00 0.04 0.01 -0.04 1.99 2.00 2da6A12 GLU 68 HG2 0.04 -0.01 0.00 -0.04 2.34 2.33 2da6A12 GLU 68 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 2da6A12 VAL 69 H 0.00 0.04 -0.50 -0.55 8.24 7.24 2da6A12 VAL 69 HA 0.05 0.09 0.42 -0.75 4.13 3.95 2da6A12 VAL 69 HB -0.03 -0.04 0.07 -0.04 2.12 2.07 2da6A12 VAL 69 HG13 0.01 0.03 -0.16 -0.04 0.97 0.81 2da6A12 VAL 69 HG23 -0.08 0.02 -0.00 -0.04 0.95 0.85 2da6A12 ARG 70 H -0.01 0.09 0.00 -0.55 8.46 7.98 2da6A12 ARG 70 HA 0.07 0.07 0.37 -0.75 4.34 4.09 2da6A12 ARG 70 HB2 0.03 -0.11 0.20 -0.04 1.90 1.98 2da6A12 ARG 70 HB3 -0.49 0.06 0.03 -0.04 1.80 1.37 2da6A12 ARG 70 HG2 -0.30 -0.07 0.15 -0.04 1.67 1.41 2da6A12 ARG 70 HG3 -0.54 -0.03 0.21 -0.04 1.67 1.27 2da6A12 ARG 70 HD2 -1.07 0.20 0.04 -0.04 3.22 2.36 2da6A12 ARG 70 HD3 -2.95 0.01 -0.01 -0.04 3.22 0.23 2da6A12 VAL 71 H 0.31 0.34 -0.33 -0.55 8.24 8.00 2da6A12 VAL 71 HA 0.52 0.04 0.42 -0.75 4.13 4.35 2da6A12 VAL 71 HB 0.16 0.09 -0.00 -0.04 2.12 2.33 2da6A12 VAL 71 HG13 0.12 -0.00 -0.04 -0.04 0.97 1.02 2da6A12 VAL 71 HG23 0.25 -0.03 -0.16 -0.04 0.95 0.97 2da6A12 TYR 72 H 0.33 0.45 -0.06 -0.55 8.29 8.45 2da6A12 TYR 72 HA 0.14 0.02 0.41 -0.75 4.56 4.37 2da6A12 TYR 72 HB2 0.05 -0.02 0.13 -0.04 3.06 3.18 2da6A12 TYR 72 HB3 0.10 0.07 0.30 -0.04 2.98 3.40 2da6A12 TYR 72 HD2 0.07 0.02 -0.18 -0.04 7.15 7.02 2da6A12 TYR 72 HE2 0.05 0.00 -0.04 -0.04 6.85 6.82 2da6A12 ASN 73 H 0.46 0.67 -0.17 -0.55 8.53 8.95 2da6A12 ASN 73 HA 0.25 0.04 0.48 -0.75 4.76 4.77 2da6A12 ASN 73 HB2 0.36 0.12 0.13 -0.04 2.88 3.45 2da6A12 ASN 73 HB3 0.29 -0.01 -0.02 -0.04 2.79 3.01 2da6A12 ASN 73 HD21 0.20 0.00 -0.01 -0.04 7.03 7.18 2da6A12 ASN 73 HD22 0.20 -0.01 0.03 -0.04 7.74 7.92 2da6A12 TRP 74 H 0.64 0.51 -0.01 -0.55 7.97 8.56 2da6A12 TRP 74 HA 0.16 0.02 0.43 -0.75 4.62 4.47 2da6A12 TRP 74 HB2 0.47 0.03 0.15 -0.04 3.23 3.83 2da6A12 TRP 74 HB3 0.13 0.08 0.18 -0.04 3.23 3.58 2da6A12 TRP 74 HD1 -0.32 -0.01 0.03 -0.04 7.22 6.88 2da6A12 TRP 74 HE1 -0.49 -0.01 -0.01 -0.04 10.20 9.65 2da6A12 TRP 74 HE3 -0.66 0.08 -0.31 -0.04 7.59 6.66 2da6A12 TRP 74 HZ2 -1.73 -0.00 -0.07 -0.04 7.44 5.60 2da6A12 TRP 74 HZ3 -1.37 0.07 -0.05 -0.04 7.13 5.74 2da6A12 TRP 74 HH2 -0.97 0.03 -0.16 -0.04 7.19 6.04 2da6A12 PHE 75 H 0.67 0.66 -0.16 -0.55 8.34 8.96 2da6A12 PHE 75 HA 0.19 0.05 0.52 -0.75 4.62 4.63 2da6A12 PHE 75 HB2 0.14 0.11 0.16 -0.04 3.15 3.52 2da6A12 PHE 75 HB3 0.10 0.04 0.04 -0.04 3.06 3.19 2da6A12 PHE 75 HD2 0.17 0.20 0.10 -0.04 7.28 7.71 2da6A12 PHE 75 HE2 -0.13 0.06 0.01 -0.04 7.38 7.28 2da6A12 PHE 75 HZ 0.05 -0.05 -0.01 -0.04 7.32 7.27 2da6A12 ALA 76 H 0.06 0.42 -0.22 -0.55 8.40 8.12 2da6A12 ALA 76 HA -0.06 0.03 0.48 -0.75 4.34 4.03 2da6A12 ALA 76 HB3 -0.15 0.02 0.16 -0.04 1.41 1.40 2da6A12 ASN 77 H -0.08 0.56 -0.15 -0.55 8.53 8.32 2da6A12 ASN 77 HA -0.07 0.03 0.51 -0.75 4.76 4.48 2da6A12 ASN 77 HB2 -0.05 -0.01 0.10 -0.04 2.88 2.87 2da6A12 ASN 77 HB3 -0.22 0.15 0.16 -0.04 2.79 2.84 2da6A12 ASN 77 HD21 -0.10 -0.01 -0.01 -0.04 7.03 6.87 2da6A12 ASN 77 HD22 -0.05 -0.00 0.03 -0.04 7.74 7.68 2da6A12 ARG 78 H -0.37 0.34 -0.33 -0.55 8.46 7.55 2da6A12 ARG 78 HA -0.46 0.03 0.49 -0.75 4.34 3.65 2da6A12 ARG 78 HB2 -0.50 0.18 0.20 -0.04 1.90 1.74 2da6A12 ARG 78 HB3 -0.99 -0.03 0.10 -0.04 1.80 0.84 2da6A12 ARG 78 HG2 -1.51 0.09 0.12 -0.04 1.67 0.33 2da6A12 ARG 78 HG3 -2.54 -0.03 0.02 -0.04 1.67 -0.93 2da6A12 ARG 78 HD2 -1.76 -0.04 -0.02 -0.04 3.22 1.36 2da6A12 ARG 78 HD3 -0.94 -0.00 0.03 -0.04 3.22 2.27 2da6A12 ARG 79 H -0.07 0.32 -0.36 -0.55 8.46 7.79 2da6A12 ARG 79 HA 0.04 0.13 0.78 -0.75 4.34 4.53 2da6A12 ARG 79 HB2 0.05 0.13 0.18 -0.04 1.90 2.21 2da6A12 ARG 79 HB3 0.04 -0.05 0.00 -0.04 1.80 1.75 2da6A12 ARG 79 HG2 0.18 -0.03 0.03 -0.04 1.67 1.81 2da6A12 ARG 79 HG3 0.27 0.13 0.01 -0.04 1.67 2.05 2da6A12 ARG 79 HD2 0.04 0.02 -0.08 -0.04 3.22 3.16 2da6A12 ARG 79 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.19 2da6A12 LYS 80 H -0.04 0.43 -0.01 -0.55 8.42 8.25 2da6A12 LYS 80 HA 0.02 0.06 0.48 -0.75 4.32 4.13 2da6A12 LYS 80 HB2 0.03 -0.04 0.11 -0.04 1.87 1.93 2da6A12 LYS 80 HB3 -0.00 0.23 0.19 -0.04 1.79 2.17 2da6A12 LYS 80 HG2 -0.02 0.19 0.15 -0.04 1.46 1.73 2da6A12 LYS 80 HG3 0.09 -0.05 -0.26 -0.04 1.46 1.20 2da6A12 LYS 80 HD2 0.01 0.01 -0.07 -0.04 1.69 1.60 2da6A12 LYS 80 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2da6A12 LYS 80 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 2da6A12 LYS 80 HE3 0.09 -0.01 -0.03 -0.04 2.99 3.00 2da6A12 GLU 81 H -0.04 0.34 -0.33 -0.55 8.60 8.01 2da6A12 GLU 81 HA 0.07 0.08 0.59 -0.75 4.29 4.27 2da6A12 GLU 81 HB2 -0.10 -0.04 0.06 -0.04 2.09 1.97 2da6A12 GLU 81 HB3 -0.10 0.16 0.14 -0.04 1.99 2.15 2da6A12 GLU 81 HG2 -0.15 0.09 0.07 -0.04 2.34 2.31 2da6A12 GLU 81 HG3 -0.10 0.00 -0.14 -0.04 2.34 2.07 2da6A12 GLU 82 H -0.04 0.28 -0.19 -0.55 8.60 8.11 2da6A12 GLU 82 HA -0.01 0.06 0.42 -0.75 4.29 4.00 2da6A12 GLU 82 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.13 2da6A12 GLU 82 HB3 -0.05 0.16 0.20 -0.04 1.99 2.26 2da6A12 GLU 82 HG2 0.02 0.14 0.15 -0.04 2.34 2.61 2da6A12 GLU 82 HG3 0.02 -0.02 -0.31 -0.04 2.34 1.98 2da6A12 ALA 83 H 0.03 0.34 -0.41 -0.55 8.40 7.81 2da6A12 ALA 83 HA 0.02 0.11 0.59 -0.75 4.34 4.31 2da6A12 ALA 83 HB3 0.00 0.09 0.07 -0.04 1.41 1.53 2da6A12 PHE 84 H 0.15 0.20 -0.60 -0.55 8.34 7.54 2da6A12 PHE 84 HA -0.02 0.00 0.46 -0.75 4.62 4.31 2da6A12 PHE 84 HB2 -0.03 0.26 0.37 -0.04 3.15 3.71 2da6A12 PHE 84 HB3 -0.03 0.00 0.24 -0.04 3.06 3.23 2da6A12 PHE 84 HD2 -0.02 0.03 -0.22 -0.04 7.28 7.03 2da6A12 PHE 84 HE2 -0.02 0.00 -0.03 -0.04 7.38 7.30 2da6A12 PHE 84 HZ -0.01 0.00 -0.01 -0.04 7.32 7.26 2da6A12 ARG 85 H 0.21 0.36 -0.04 -0.55 8.46 8.43 2da6A12 ARG 85 HA 0.18 0.02 0.29 -0.75 4.34 4.08 2da6A12 ARG 85 HB2 0.05 0.10 0.04 -0.04 1.90 2.06 2da6A12 ARG 85 HB3 0.04 0.02 -0.03 -0.04 1.80 1.79 2da6A12 ARG 85 HG2 0.04 -0.02 0.07 -0.04 1.67 1.72 2da6A12 ARG 85 HG3 0.01 0.03 0.07 -0.04 1.67 1.74 2da6A12 ARG 85 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 2da6A12 ARG 85 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 2da6A12 GLN 86 H 0.05 0.09 -1.20 -0.55 8.47 6.87 2da6A12 GLN 86 HA 0.01 0.11 0.71 -0.75 4.36 4.43 2da6A12 GLN 86 HB2 -0.00 0.19 0.13 -0.04 2.15 2.42 2da6A12 GLN 86 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.96 2da6A12 GLN 86 HG2 0.01 -0.02 -0.11 -0.04 2.40 2.25 2da6A12 GLN 86 HG3 0.02 0.10 -0.00 -0.04 2.39 2.47 2da6A12 GLN 86 HE21 0.00 0.00 -0.00 -0.04 6.97 6.93 2da6A12 GLN 86 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 2da6A12 LYS 87 H -0.05 0.61 0.33 -0.55 8.42 8.75 2da6A12 LYS 87 HA -0.10 0.00 0.52 -0.75 4.32 3.99 2da6A12 LYS 87 HB2 -0.15 0.02 0.13 -0.04 1.87 1.83 2da6A12 LYS 87 HB3 -0.36 0.02 0.26 -0.04 1.79 1.67 2da6A12 LYS 87 HG2 -0.16 -0.06 0.04 -0.04 1.46 1.24 2da6A12 LYS 87 HG3 -0.21 -0.01 0.01 -0.04 1.46 1.21 2da6A12 LYS 87 HD2 -0.33 0.07 -0.58 -0.04 1.69 0.81 2da6A12 LYS 87 HD3 -0.24 -0.02 -0.12 -0.04 1.68 1.26 2da6A12 LYS 87 HE2 -0.45 -0.01 -0.01 -0.04 2.99 2.47 2da6A12 LYS 87 HE3 -1.13 0.01 0.03 -0.04 2.99 1.86 2da6A12 LEU 88 H -0.14 0.64 -0.02 -0.55 8.37 8.31 2da6A12 LEU 88 HA -0.10 0.01 0.35 -0.75 4.35 3.85 2da6A12 LEU 88 HB2 0.06 -0.01 0.06 -0.04 1.64 1.71 2da6A12 LEU 88 HB3 0.04 -0.05 0.04 -0.04 1.64 1.62 2da6A12 LEU 88 HG 0.15 0.17 -0.15 -0.04 1.64 1.76 2da6A12 LEU 88 HD13 0.05 -0.00 -0.28 -0.04 0.93 0.66 2da6A12 LEU 88 HD23 0.28 -0.03 -0.08 -0.04 0.89 1.01 2da6A12 ALA 89 H -0.04 0.16 -1.15 -0.55 8.40 6.82 2da6A12 ALA 89 HA -0.01 0.12 0.75 -0.75 4.34 4.44 2da6A12 ALA 89 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 2da6A12 MET 90 H -0.06 0.31 0.10 -0.55 8.47 8.28 2da6A12 MET 90 HA -0.09 0.06 0.47 -0.75 4.52 4.21 2da6A12 MET 90 HB2 -0.09 0.02 0.18 -0.04 2.15 2.22 2da6A12 MET 90 HB3 -0.09 -0.06 0.02 -0.04 2.03 1.86 2da6A12 MET 90 HG2 -0.05 -0.04 0.02 -0.04 2.63 2.52 2da6A12 MET 90 HG3 -0.05 0.32 0.10 -0.04 2.56 2.88 2da6A12 MET 90 HE3 -0.03 -0.01 -0.16 -0.04 2.10 1.86 2da6A12 ASP 91 H -0.09 0.47 -0.03 -0.55 8.40 8.20 2da6A12 ASP 91 HA -0.11 -0.05 0.30 -0.75 4.63 4.02 2da6A12 ASP 91 HB2 -0.09 0.01 0.07 -0.04 2.71 2.66 2da6A12 ASP 91 HB3 -0.06 0.06 -0.06 -0.04 2.70 2.61 2da6A12 ALA 92 H -0.07 0.17 -0.68 -0.55 8.40 7.27 2da6A12 ALA 92 HA -0.06 0.08 0.93 -0.75 4.34 4.54 2da6A12 ALA 92 HB3 0.01 -0.02 -0.04 -0.04 1.41 1.32 2da6A12 TYR 93 H 0.11 0.04 0.14 -0.55 8.29 8.03 2da6A12 TYR 93 HA -0.00 0.01 0.43 -0.75 4.56 4.24 2da6A12 TYR 93 HB2 -0.00 -0.05 0.15 -0.04 3.06 3.12 2da6A12 TYR 93 HB3 -0.00 0.07 0.06 -0.04 2.98 3.06 2da6A12 TYR 93 HD2 -0.00 -0.02 0.08 -0.04 7.15 7.16 2da6A12 TYR 93 HE2 -0.00 -0.03 0.02 -0.04 6.85 6.80 2da6A12 SER 94 H 0.08 0.04 0.19 -0.55 8.46 8.22 2da6A12 SER 94 HA 0.04 0.14 0.53 -0.75 4.49 4.45 2da6A12 SER 94 HB2 0.02 0.11 0.12 -0.04 3.95 4.16 2da6A12 SER 94 HB3 0.03 -0.03 -0.04 -0.04 3.93 3.86 2da6A12 SER 95 H 0.03 0.11 0.12 -0.55 8.46 8.17 2da6A12 SER 95 HA 0.03 0.09 0.47 -0.75 4.49 4.32 2da6A12 SER 95 HB2 0.01 0.00 0.08 -0.04 3.95 4.00 2da6A12 SER 95 HB3 0.02 0.01 0.14 -0.04 3.93 4.06 2da6A12 ASN 96 H 0.03 0.41 0.37 -0.55 8.53 8.79 2da6A12 ASN 96 HA 0.01 0.05 0.52 -0.75 4.76 4.59 2da6A12 ASN 96 HB2 0.02 -0.03 0.12 -0.04 2.88 2.95 2da6A12 ASN 96 HB3 0.03 0.03 -0.44 -0.04 2.79 2.37 2da6A12 ASN 96 HD21 0.03 0.01 -0.06 -0.04 7.03 6.97 2da6A12 ASN 96 HD22 0.06 -0.04 -0.13 -0.04 7.74 7.58 2da6A12 SER 97 H 0.01 0.22 0.19 -0.55 8.46 8.33 2da6A12 SER 97 HA -0.01 0.19 0.73 -0.75 4.49 4.64 2da6A12 SER 97 HB2 -0.00 -0.02 -0.05 -0.04 3.95 3.84 2da6A12 SER 97 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.90 2da6A12 GLY 98 H -0.02 0.19 -0.03 -0.55 8.43 8.03 2da6A12 GLY 98 HA2 -0.00 0.10 0.62 -0.51 4.01 4.23 2da6A12 GLY 98 HA3 -0.01 0.05 0.35 -0.51 4.01 3.90 2da6A12 PRO 99 HA -0.01 -0.01 0.51 -0.51 4.44 4.42 2da6A12 PRO 99 HB2 -0.02 0.00 -0.02 -0.04 2.28 2.21 2da6A12 PRO 99 HB3 -0.01 0.02 0.12 -0.04 2.02 2.10 2da6A12 PRO 99 HG2 -0.03 0.07 0.11 -0.04 2.03 2.15 2da6A12 PRO 99 HG3 -0.02 0.07 0.08 -0.04 2.03 2.13 2da6A12 PRO 99 HD2 -0.02 0.09 0.18 -0.04 3.68 3.88 2da6A12 PRO 99 HD3 -0.01 0.14 0.15 -0.04 3.65 3.89 2da6A12 SER 100 H -0.01 0.07 0.24 -0.55 8.46 8.21 2da6A12 SER 100 HA -0.01 0.22 0.73 -0.75 4.49 4.67 2da6A12 SER 100 HB2 -0.01 0.05 0.08 -0.04 3.95 4.04 2da6A12 SER 100 HB3 -0.01 -0.03 0.04 -0.04 3.93 3.89 2da6A12 SER 101 H -0.01 -0.06 0.08 -0.55 8.46 7.93 2da6A12 SER 101 HA -0.01 0.10 0.42 -0.75 4.49 4.25 2da6A12 SER 101 HB2 -0.01 -0.11 0.13 -0.04 3.95 3.93 2da6A12 SER 101 HB3 -0.01 0.05 0.03 -0.04 3.93 3.96 2da6A12 GLY 102 H -0.01 0.04 -0.16 -0.55 8.43 7.76 2da6A12 GLY 102 HA2 -0.02 0.14 0.02 -0.51 4.01 3.64 2da6A12 GLY 102 HA3 -0.01 0.18 0.36 -0.51 4.01 4.03