============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 33 0.840 0.129 2.733 -4.408 -99.200 -91.000 TYR 36 0.840 1.673 4.601 2.932 -99.200 -91.000 HIS 49 0.900 -1.647 -12.554 6.042 -99.200 -91.000 HIS 52 0.900 1.354 -16.613 1.823 -99.200 -91.000 TRP 64 1.040 5.135 -0.072 -2.828 -99.200 -91.000 TRP6 64 1.020 3.378 0.606 -1.407 -99.200 -91.000 PHE 65 1.000 3.489 -0.899 3.384 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da3A6 GLY 1 HA2 -0.01 -0.06 0.18 -0.51 4.01 3.61 2da3A6 GLY 1 HA3 -0.01 -0.01 0.09 -0.51 4.01 3.57 2da3A6 SER 2 H -0.00 0.11 0.04 -0.55 8.46 8.06 2da3A6 SER 2 HA -0.00 0.14 0.74 -0.75 4.49 4.62 2da3A6 SER 2 HB2 -0.00 -0.01 0.21 -0.04 3.95 4.11 2da3A6 SER 2 HB3 -0.00 -0.00 0.05 -0.04 3.93 3.94 2da3A6 SER 3 H -0.00 0.37 0.08 -0.55 8.46 8.36 2da3A6 SER 3 HA -0.00 0.07 0.64 -0.75 4.49 4.44 2da3A6 SER 3 HB2 -0.00 0.05 -0.34 -0.04 3.95 3.61 2da3A6 SER 3 HB3 -0.00 0.01 -0.03 -0.04 3.93 3.86 2da3A6 GLY 4 H -0.00 0.20 0.07 -0.55 8.43 8.15 2da3A6 GLY 4 HA2 -0.00 0.17 1.01 -0.51 4.01 4.69 2da3A6 GLY 4 HA3 -0.00 0.03 0.31 -0.51 4.01 3.84 2da3A6 SER 5 H -0.00 0.16 0.11 -0.55 8.46 8.18 2da3A6 SER 5 HA -0.00 0.13 0.65 -0.75 4.49 4.51 2da3A6 SER 5 HB2 -0.00 0.02 -0.02 -0.04 3.95 3.90 2da3A6 SER 5 HB3 -0.00 -0.06 -0.05 -0.04 3.93 3.77 2da3A6 SER 6 H -0.00 0.04 0.14 -0.55 8.46 8.09 2da3A6 SER 6 HA -0.00 0.23 0.94 -0.75 4.49 4.91 2da3A6 SER 6 HB2 -0.00 0.04 -0.04 -0.04 3.95 3.91 2da3A6 SER 6 HB3 -0.00 0.00 0.10 -0.04 3.93 3.99 2da3A6 GLY 7 H -0.00 0.09 0.16 -0.55 8.43 8.13 2da3A6 GLY 7 HA2 -0.00 0.06 0.40 -0.51 4.01 3.96 2da3A6 GLY 7 HA3 -0.00 0.10 0.32 -0.51 4.01 3.92 2da3A6 GLY 8 H -0.00 0.21 0.02 -0.55 8.43 8.12 2da3A6 GLY 8 HA2 -0.00 0.05 0.33 -0.51 4.01 3.88 2da3A6 GLY 8 HA3 -0.00 0.15 0.89 -0.51 4.01 4.55 2da3A6 THR 9 H -0.00 0.23 0.06 -0.55 8.28 8.01 2da3A6 THR 9 HA -0.00 0.17 0.95 -0.75 4.39 4.75 2da3A6 THR 9 HB -0.00 0.03 -0.06 -0.04 4.32 4.25 2da3A6 THR 9 HG23 -0.00 -0.00 0.07 -0.04 1.22 1.24 2da3A6 GLY 10 H -0.00 0.21 0.07 -0.55 8.43 8.17 2da3A6 GLY 10 HA2 -0.00 0.21 0.73 -0.51 4.01 4.44 2da3A6 GLY 10 HA3 -0.00 -0.02 0.25 -0.51 4.01 3.73 2da3A6 GLY 11 H -0.01 0.12 0.10 -0.55 8.43 8.09 2da3A6 GLY 11 HA2 -0.01 0.02 0.32 -0.51 4.01 3.83 2da3A6 GLY 11 HA3 -0.01 0.08 0.46 -0.51 4.01 4.03 2da3A6 GLU 12 H -0.01 0.10 -0.07 -0.55 8.60 8.07 2da3A6 GLU 12 HA -0.01 0.14 0.72 -0.75 4.29 4.39 2da3A6 GLU 12 HB2 -0.01 0.11 -0.25 -0.04 2.09 1.91 2da3A6 GLU 12 HB3 -0.01 -0.07 -0.09 -0.04 1.99 1.79 2da3A6 GLU 12 HG2 -0.01 -0.03 -0.12 -0.04 2.34 2.14 2da3A6 GLU 12 HG3 -0.01 -0.02 -0.37 -0.04 2.34 1.90 2da3A6 GLU 13 H -0.01 0.19 0.07 -0.55 8.60 8.30 2da3A6 GLU 13 HA -0.01 0.19 0.91 -0.75 4.29 4.63 2da3A6 GLU 13 HB2 -0.02 0.00 0.00 -0.04 2.09 2.04 2da3A6 GLU 13 HB3 -0.02 0.12 -0.00 -0.04 1.99 2.05 2da3A6 GLU 13 HG2 -0.01 -0.14 -0.31 -0.04 2.34 1.84 2da3A6 GLU 13 HG3 -0.02 0.02 -0.03 -0.04 2.34 2.27 2da3A6 PRO 14 HA -0.01 0.04 0.38 -0.51 4.44 4.34 2da3A6 PRO 14 HB2 -0.01 -0.07 0.04 -0.04 2.28 2.19 2da3A6 PRO 14 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 2da3A6 PRO 14 HG2 -0.02 0.47 0.04 -0.04 2.03 2.49 2da3A6 PRO 14 HG3 -0.01 0.00 0.06 -0.04 2.03 2.04 2da3A6 PRO 14 HD2 -0.02 0.05 0.17 -0.04 3.68 3.84 2da3A6 PRO 14 HD3 -0.01 0.13 0.17 -0.04 3.65 3.90 2da3A6 GLN 15 H -0.01 0.09 0.12 -0.55 8.47 8.13 2da3A6 GLN 15 HA -0.01 0.06 0.32 -0.75 4.36 3.98 2da3A6 GLN 15 HB2 -0.00 -0.01 0.15 -0.04 2.15 2.24 2da3A6 GLN 15 HB3 -0.00 -0.04 0.08 -0.04 2.02 2.01 2da3A6 GLN 15 HG2 0.00 0.01 -0.14 -0.04 2.40 2.23 2da3A6 GLN 15 HG3 -0.00 0.02 0.06 -0.04 2.39 2.43 2da3A6 GLN 15 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 2da3A6 GLN 15 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64 2da3A6 ARG 16 H -0.01 -0.04 -0.45 -0.55 8.46 7.40 2da3A6 ARG 16 HA -0.03 0.10 0.84 -0.75 4.34 4.50 2da3A6 ARG 16 HB2 -0.01 -0.08 0.00 -0.04 1.90 1.78 2da3A6 ARG 16 HB3 -0.01 -0.01 0.05 -0.04 1.80 1.79 2da3A6 ARG 16 HG2 -0.03 0.22 -0.10 -0.04 1.67 1.72 2da3A6 ARG 16 HG3 -0.02 -0.04 0.05 -0.04 1.67 1.62 2da3A6 ARG 16 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2da3A6 ARG 16 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.16 2da3A6 ASP 17 H -0.07 0.09 0.13 -0.55 8.40 8.00 2da3A6 ASP 17 HA -0.04 0.05 0.29 -0.75 4.63 4.17 2da3A6 ASP 17 HB2 -0.07 -0.06 -0.02 -0.04 2.71 2.52 2da3A6 ASP 17 HB3 -0.09 0.08 0.10 -0.04 2.70 2.74 2da3A6 LYS 18 H -0.04 0.03 0.12 -0.55 8.42 7.98 2da3A6 LYS 18 HA -0.03 0.20 0.88 -0.75 4.32 4.62 2da3A6 LYS 18 HB2 -0.02 0.10 -0.03 -0.04 1.87 1.88 2da3A6 LYS 18 HB3 -0.02 -0.10 0.16 -0.04 1.79 1.79 2da3A6 LYS 18 HG2 -0.01 0.04 -0.13 -0.04 1.46 1.31 2da3A6 LYS 18 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.43 2da3A6 LYS 18 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 2da3A6 LYS 18 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.61 2da3A6 LYS 18 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 2da3A6 LYS 18 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 2da3A6 ARG 19 H -0.02 0.10 0.19 -0.55 8.46 8.17 2da3A6 ARG 19 HA -0.02 0.18 1.01 -0.75 4.34 4.76 2da3A6 ARG 19 HB2 -0.01 0.10 -0.00 -0.04 1.90 1.95 2da3A6 ARG 19 HB3 -0.01 -0.06 0.13 -0.04 1.80 1.81 2da3A6 ARG 19 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.60 2da3A6 ARG 19 HG3 -0.01 0.15 -0.05 -0.04 1.67 1.72 2da3A6 ARG 19 HD2 -0.01 -0.05 0.14 -0.04 3.22 3.26 2da3A6 ARG 19 HD3 -0.01 0.13 0.05 -0.04 3.22 3.35 2da3A6 LEU 20 H -0.02 0.15 0.14 -0.55 8.37 8.09 2da3A6 LEU 20 HA -0.03 0.24 0.81 -0.75 4.35 4.62 2da3A6 LEU 20 HB2 -0.02 -0.02 0.05 -0.04 1.64 1.61 2da3A6 LEU 20 HB3 -0.02 -0.06 0.08 -0.04 1.64 1.60 2da3A6 LEU 20 HG -0.05 0.17 -0.16 -0.04 1.64 1.56 2da3A6 LEU 20 HD13 -0.04 -0.02 -0.23 -0.04 0.93 0.59 2da3A6 LEU 20 HD23 -0.04 -0.02 -0.28 -0.04 0.89 0.51 2da3A6 ARG 21 H -0.02 0.23 0.23 -0.55 8.46 8.35 2da3A6 ARG 21 HA -0.01 0.18 0.93 -0.75 4.34 4.69 2da3A6 ARG 21 HB2 -0.01 0.05 0.02 -0.04 1.90 1.92 2da3A6 ARG 21 HB3 -0.01 -0.09 -0.03 -0.04 1.80 1.64 2da3A6 ARG 21 HG2 -0.01 0.03 0.04 -0.04 1.67 1.70 2da3A6 ARG 21 HG3 -0.01 0.06 -0.22 -0.04 1.67 1.46 2da3A6 ARG 21 HD2 -0.00 -0.07 -0.02 -0.04 3.22 3.08 2da3A6 ARG 21 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.18 2da3A6 THR 22 H 0.00 0.13 0.17 -0.55 8.28 8.04 2da3A6 THR 22 HA 0.01 0.03 0.55 -0.75 4.39 4.23 2da3A6 THR 22 HB 0.01 0.01 0.13 -0.04 4.32 4.42 2da3A6 THR 22 HG23 0.01 0.01 0.09 -0.04 1.22 1.29 2da3A6 THR 23 H 0.01 -0.04 0.01 -0.55 8.28 7.70 2da3A6 THR 23 HA 0.02 0.08 0.36 -0.75 4.39 4.09 2da3A6 THR 23 HB 0.01 0.01 0.16 -0.04 4.32 4.46 2da3A6 THR 23 HG23 0.01 0.00 0.06 -0.04 1.22 1.25 2da3A6 ILE 24 H 0.02 0.16 0.17 -0.55 8.25 8.05 2da3A6 ILE 24 HA -0.02 0.22 0.88 -0.75 4.18 4.50 2da3A6 ILE 24 HB 0.03 -0.01 -0.01 -0.04 1.89 1.86 2da3A6 ILE 24 HG12 -0.01 0.13 -0.19 -0.04 1.49 1.38 2da3A6 ILE 24 HG13 0.05 -0.10 -0.24 -0.04 1.21 0.88 2da3A6 ILE 24 HG23 -0.11 0.03 0.03 -0.04 0.93 0.83 2da3A6 ILE 24 HD13 0.15 0.01 -0.04 -0.04 0.88 0.96 2da3A6 THR 25 H -0.04 0.16 0.17 -0.55 8.28 8.01 2da3A6 THR 25 HA -0.00 0.30 0.92 -0.75 4.39 4.86 2da3A6 THR 25 HB -0.01 -0.06 0.13 -0.04 4.32 4.34 2da3A6 THR 25 HG23 -0.01 0.06 -0.05 -0.04 1.22 1.17 2da3A6 PRO 26 HA 0.04 0.11 0.44 -0.51 4.44 4.52 2da3A6 PRO 26 HB2 0.02 0.07 0.04 -0.04 2.28 2.38 2da3A6 PRO 26 HB3 0.03 0.07 0.13 -0.04 2.02 2.20 2da3A6 PRO 26 HG2 0.01 0.05 0.06 -0.04 2.03 2.10 2da3A6 PRO 26 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 2da3A6 PRO 26 HD2 0.00 0.10 0.26 -0.04 3.68 4.00 2da3A6 PRO 26 HD3 0.01 0.23 0.24 -0.04 3.65 4.09 2da3A6 GLU 27 H -0.00 0.05 -0.34 -0.55 8.60 7.75 2da3A6 GLU 27 HA 0.00 0.21 0.74 -0.75 4.29 4.50 2da3A6 GLU 27 HB2 -0.01 0.01 0.01 -0.04 2.09 2.06 2da3A6 GLU 27 HB3 -0.01 0.07 0.07 -0.04 1.99 2.08 2da3A6 GLU 27 HG2 0.00 0.05 -0.07 -0.04 2.34 2.28 2da3A6 GLU 27 HG3 -0.00 -0.06 -0.01 -0.04 2.34 2.22 2da3A6 GLN 28 H -0.03 0.02 -0.20 -0.55 8.47 7.70 2da3A6 GLN 28 HA -0.06 0.23 0.65 -0.75 4.36 4.42 2da3A6 GLN 28 HB2 -0.08 -0.13 0.18 -0.04 2.15 2.08 2da3A6 GLN 28 HB3 -0.13 0.03 -0.03 -0.04 2.02 1.85 2da3A6 GLN 28 HG2 -0.06 0.23 0.05 -0.04 2.40 2.58 2da3A6 GLN 28 HG3 -0.05 -0.11 -0.02 -0.04 2.39 2.17 2da3A6 GLN 28 HE21 -0.07 0.37 -0.37 -0.04 6.97 6.87 2da3A6 GLN 28 HE22 -0.06 0.11 -0.42 -0.04 7.69 7.28 2da3A6 LEU 29 H -0.07 0.41 0.00 -0.55 8.37 8.17 2da3A6 LEU 29 HA -0.44 0.05 0.33 -0.75 4.35 3.54 2da3A6 LEU 29 HB2 0.07 0.03 0.09 -0.04 1.64 1.79 2da3A6 LEU 29 HB3 0.22 0.03 -0.07 -0.04 1.64 1.78 2da3A6 LEU 29 HG -0.08 -0.01 0.01 -0.04 1.64 1.52 2da3A6 LEU 29 HD13 0.15 -0.00 -0.09 -0.04 0.93 0.95 2da3A6 LEU 29 HD23 -0.04 0.00 -0.02 -0.04 0.89 0.79 2da3A6 GLU 30 H 0.05 0.20 -0.38 -0.55 8.60 7.92 2da3A6 GLU 30 HA 0.17 0.02 0.29 -0.75 4.29 4.01 2da3A6 GLU 30 HB2 0.02 0.08 -0.02 -0.04 2.09 2.13 2da3A6 GLU 30 HB3 0.05 0.01 0.01 -0.04 1.99 2.01 2da3A6 GLU 30 HG2 0.07 -0.04 0.06 -0.04 2.34 2.39 2da3A6 GLU 30 HG3 0.03 0.05 -0.00 -0.04 2.34 2.38 2da3A6 ILE 31 H -0.04 0.27 -0.40 -0.55 8.25 7.53 2da3A6 ILE 31 HA 0.00 0.01 0.39 -0.75 4.18 3.82 2da3A6 ILE 31 HB -0.10 0.13 0.14 -0.04 1.89 2.02 2da3A6 ILE 31 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.44 2da3A6 ILE 31 HG13 -0.02 -0.04 0.08 -0.04 1.21 1.18 2da3A6 ILE 31 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 2da3A6 ILE 31 HD13 -0.04 0.01 0.07 -0.04 0.88 0.88 2da3A6 LEU 32 H -0.30 0.36 -0.03 -0.55 8.37 7.86 2da3A6 LEU 32 HA -0.25 0.01 0.38 -0.75 4.35 3.73 2da3A6 LEU 32 HB2 -1.51 0.03 0.15 -0.04 1.64 0.26 2da3A6 LEU 32 HB3 -2.18 0.00 0.01 -0.04 1.64 -0.57 2da3A6 LEU 32 HG -0.51 0.12 -0.02 -0.04 1.64 1.19 2da3A6 LEU 32 HD13 -1.12 -0.02 -0.07 -0.04 0.93 -0.32 2da3A6 LEU 32 HD23 -0.27 -0.00 -0.07 -0.04 0.89 0.51 2da3A6 TYR 33 H -0.24 0.71 -0.11 -0.55 8.29 8.11 2da3A6 TYR 33 HA 0.34 0.03 0.39 -0.75 4.56 4.56 2da3A6 TYR 33 HB2 0.05 0.09 0.05 -0.04 3.06 3.20 2da3A6 TYR 33 HB3 0.11 -0.01 -0.04 -0.04 2.98 2.99 2da3A6 TYR 33 HD2 0.11 -0.03 -0.17 -0.04 7.15 7.03 2da3A6 TYR 33 HE2 0.04 -0.01 -0.04 -0.04 6.85 6.80 2da3A6 GLN 34 H 0.15 0.74 -0.07 -0.55 8.47 8.75 2da3A6 GLN 34 HA 0.14 -0.01 0.39 -0.75 4.36 4.12 2da3A6 GLN 34 HB2 0.07 0.15 0.20 -0.04 2.15 2.53 2da3A6 GLN 34 HB3 0.07 -0.05 -0.02 -0.04 2.02 1.99 2da3A6 GLN 34 HG2 0.09 0.01 0.05 -0.04 2.40 2.50 2da3A6 GLN 34 HG3 0.05 -0.04 -0.02 -0.04 2.39 2.34 2da3A6 GLN 34 HE21 0.04 -0.01 -0.00 -0.04 6.97 6.95 2da3A6 GLN 34 HE22 0.04 -0.00 -0.01 -0.04 7.69 7.68 2da3A6 LYS 35 H 0.12 0.54 -0.27 -0.55 8.42 8.26 2da3A6 LYS 35 HA 0.14 -0.00 0.49 -0.75 4.32 4.19 2da3A6 LYS 35 HB2 0.29 0.13 0.14 -0.04 1.87 2.39 2da3A6 LYS 35 HB3 0.24 -0.08 0.06 -0.04 1.79 1.97 2da3A6 LYS 35 HG2 0.08 0.13 0.07 -0.04 1.46 1.70 2da3A6 LYS 35 HG3 0.09 -0.09 -0.05 -0.04 1.46 1.37 2da3A6 LYS 35 HD2 0.08 -0.08 -0.00 -0.04 1.69 1.65 2da3A6 LYS 35 HD3 0.09 0.00 0.01 -0.04 1.68 1.74 2da3A6 LYS 35 HE2 0.06 0.02 -0.03 -0.04 2.99 2.99 2da3A6 LYS 35 HE3 0.07 -0.03 -0.02 -0.04 2.99 2.96 2da3A6 TYR 36 H 0.33 0.40 -0.22 -0.55 8.29 8.25 2da3A6 TYR 36 HA 0.37 0.27 0.32 -0.75 4.56 4.76 2da3A6 TYR 36 HB2 -0.07 0.01 0.08 -0.04 3.06 3.04 2da3A6 TYR 36 HB3 0.22 0.04 0.19 -0.04 2.98 3.39 2da3A6 TYR 36 HD2 -0.10 0.03 -0.12 -0.04 7.15 6.91 2da3A6 TYR 36 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.78 2da3A6 LEU 37 H 0.33 0.76 0.03 -0.55 8.37 8.94 2da3A6 LEU 37 HA 0.16 0.01 0.31 -0.75 4.35 4.09 2da3A6 LEU 37 HB2 0.14 0.06 0.08 -0.04 1.64 1.88 2da3A6 LEU 37 HB3 0.11 -0.05 0.01 -0.04 1.64 1.67 2da3A6 LEU 37 HG 0.30 0.20 0.07 -0.04 1.64 2.16 2da3A6 LEU 37 HD13 0.11 -0.04 -0.13 -0.04 0.93 0.84 2da3A6 LEU 37 HD23 0.16 -0.02 -0.01 -0.04 0.89 0.98 2da3A6 LEU 38 H 0.11 0.26 -0.51 -0.55 8.37 7.68 2da3A6 LEU 38 HA 0.03 0.09 0.67 -0.75 4.35 4.38 2da3A6 LEU 38 HB2 0.04 -0.08 0.07 -0.04 1.64 1.63 2da3A6 LEU 38 HB3 0.06 0.05 0.07 -0.04 1.64 1.78 2da3A6 LEU 38 HG 0.09 0.22 0.05 -0.04 1.64 1.95 2da3A6 LEU 38 HD13 0.03 -0.04 -0.23 -0.04 0.93 0.65 2da3A6 LEU 38 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.87 2da3A6 ASP 39 H 0.08 0.33 -0.36 -0.55 8.40 7.90 2da3A6 ASP 39 HA -0.01 -0.01 0.63 -0.75 4.63 4.49 2da3A6 ASP 39 HB2 0.03 0.00 -0.25 -0.04 2.71 2.46 2da3A6 ASP 39 HB3 0.07 0.02 0.15 -0.04 2.70 2.91 2da3A6 SER 40 H -0.10 0.14 0.10 -0.55 8.46 8.05 2da3A6 SER 40 HA 0.27 0.16 0.90 -0.75 4.49 5.06 2da3A6 SER 40 HB2 -2.15 0.03 0.06 -0.04 3.95 1.85 2da3A6 SER 40 HB3 -0.49 0.01 0.07 -0.04 3.93 3.48 2da3A6 ASN 41 H 0.00 0.01 -0.15 -0.55 8.53 7.85 2da3A6 ASN 41 HA 0.04 0.24 0.87 -0.75 4.76 5.16 2da3A6 ASN 41 HB2 -0.01 -0.03 0.08 -0.04 2.88 2.88 2da3A6 ASN 41 HB3 -0.00 -0.03 0.20 -0.04 2.79 2.91 2da3A6 ASN 41 HD21 0.03 0.03 0.06 -0.04 7.03 7.10 2da3A6 ASN 41 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.70 2da3A6 PRO 42 HA -0.05 0.02 0.42 -0.51 4.44 4.31 2da3A6 PRO 42 HB2 -0.19 -0.09 -0.06 -0.04 2.28 1.90 2da3A6 PRO 42 HB3 -0.11 0.08 0.02 -0.04 2.02 1.97 2da3A6 PRO 42 HG2 -0.54 -0.02 -0.07 -0.04 2.03 1.36 2da3A6 PRO 42 HG3 -0.66 0.16 -0.07 -0.04 2.03 1.42 2da3A6 PRO 42 HD2 0.00 0.34 -0.62 -0.04 3.68 3.36 2da3A6 PRO 42 HD3 0.06 0.14 -0.58 -0.04 3.65 3.23 2da3A6 THR 43 H -0.05 0.07 0.19 -0.55 8.28 7.94 2da3A6 THR 43 HA -0.04 0.29 0.73 -0.75 4.39 4.62 2da3A6 THR 43 HB -0.03 0.16 0.11 -0.04 4.32 4.52 2da3A6 THR 43 HG23 -0.03 -0.05 0.04 -0.04 1.22 1.14 2da3A6 ARG 44 H -0.02 0.24 0.15 -0.55 8.46 8.28 2da3A6 ARG 44 HA -0.03 0.09 0.32 -0.75 4.34 3.98 2da3A6 ARG 44 HB2 -0.01 -0.02 0.15 -0.04 1.90 1.98 2da3A6 ARG 44 HB3 -0.01 0.05 -0.04 -0.04 1.80 1.76 2da3A6 ARG 44 HG2 -0.00 0.05 0.04 -0.04 1.67 1.71 2da3A6 ARG 44 HG3 -0.00 0.01 0.04 -0.04 1.67 1.68 2da3A6 ARG 44 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 2da3A6 ARG 44 HD3 -0.01 -0.07 0.13 -0.04 3.22 3.23 2da3A6 LYS 45 H -0.02 0.06 -0.34 -0.55 8.42 7.56 2da3A6 LYS 45 HA -0.00 0.09 0.35 -0.75 4.32 4.00 2da3A6 LYS 45 HB2 -0.02 0.01 0.08 -0.04 1.87 1.90 2da3A6 LYS 45 HB3 -0.03 -0.02 0.03 -0.04 1.79 1.73 2da3A6 LYS 45 HG2 -0.03 0.04 -0.02 -0.04 1.46 1.41 2da3A6 LYS 45 HG3 -0.02 0.01 -0.07 -0.04 1.46 1.34 2da3A6 LYS 45 HD2 -0.00 -0.02 0.04 -0.04 1.69 1.67 2da3A6 LYS 45 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 2da3A6 LYS 45 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 2da3A6 LYS 45 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 2da3A6 MET 46 H -0.04 0.17 -0.17 -0.55 8.47 7.88 2da3A6 MET 46 HA -0.01 0.06 0.49 -0.75 4.52 4.31 2da3A6 MET 46 HB2 -0.09 0.05 0.11 -0.04 2.15 2.18 2da3A6 MET 46 HB3 -0.05 0.06 0.04 -0.04 2.03 2.04 2da3A6 MET 46 HG2 -0.04 -0.11 0.10 -0.04 2.63 2.53 2da3A6 MET 46 HG3 -0.05 -0.08 0.13 -0.04 2.56 2.52 2da3A6 MET 46 HE3 -0.10 -0.02 -0.05 -0.04 2.10 1.89 2da3A6 LEU 47 H -0.08 0.50 -0.11 -0.55 8.37 8.14 2da3A6 LEU 47 HA -0.10 0.04 0.24 -0.75 4.35 3.78 2da3A6 LEU 47 HB2 -0.04 0.03 0.03 -0.04 1.64 1.62 2da3A6 LEU 47 HB3 -0.04 -0.00 -0.05 -0.04 1.64 1.51 2da3A6 LEU 47 HG -0.17 0.03 -0.25 -0.04 1.64 1.21 2da3A6 LEU 47 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.74 2da3A6 LEU 47 HD23 -0.36 0.02 -0.07 -0.04 0.89 0.43 2da3A6 ASP 48 H 0.00 0.52 -0.47 -0.55 8.40 7.91 2da3A6 ASP 48 HA 0.03 -0.02 0.43 -0.75 4.63 4.32 2da3A6 ASP 48 HB2 0.02 0.05 0.08 -0.04 2.71 2.82 2da3A6 ASP 48 HB3 0.04 0.11 0.10 -0.04 2.70 2.90 2da3A6 HIS 49 H 0.10 0.43 -0.01 -0.55 8.41 8.39 2da3A6 HIS 49 HA -0.01 0.04 0.48 -0.75 4.63 4.38 2da3A6 HIS 49 HB2 -0.04 0.05 0.18 -0.04 3.26 3.42 2da3A6 HIS 49 HB3 -0.02 -0.01 0.26 -0.04 3.20 3.39 2da3A6 HIS 49 HD2 -0.01 0.00 -0.20 -0.04 6.97 6.72 2da3A6 HIS 49 HE1 -0.07 0.01 -0.01 -0.04 7.75 7.63 2da3A6 ILE 50 H 0.13 0.71 0.09 -0.55 8.25 8.63 2da3A6 ILE 50 HA 0.10 0.01 0.35 -0.75 4.18 3.89 2da3A6 ILE 50 HB 0.03 0.06 -0.02 -0.04 1.89 1.92 2da3A6 ILE 50 HG12 0.08 0.01 -0.00 -0.04 1.49 1.54 2da3A6 ILE 50 HG13 0.09 -0.02 0.06 -0.04 1.21 1.30 2da3A6 ILE 50 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.83 2da3A6 ILE 50 HD13 -0.02 -0.03 -0.20 -0.04 0.88 0.58 2da3A6 ALA 51 H 0.02 0.48 -0.40 -0.55 8.40 7.96 2da3A6 ALA 51 HA -0.02 -0.04 0.40 -0.75 4.34 3.93 2da3A6 ALA 51 HB3 0.01 0.06 0.10 -0.04 1.41 1.54 2da3A6 HIS 52 H 0.04 0.43 -0.47 -0.55 8.41 7.87 2da3A6 HIS 52 HA -0.07 0.02 0.61 -0.75 4.63 4.44 2da3A6 HIS 52 HB2 -0.09 0.03 0.16 -0.04 3.26 3.32 2da3A6 HIS 52 HB3 -0.24 0.12 0.27 -0.04 3.20 3.31 2da3A6 HIS 52 HD2 -0.05 -0.03 0.01 -0.04 6.97 6.86 2da3A6 HIS 52 HE1 -0.06 -0.01 -0.02 -0.04 7.75 7.62 2da3A6 GLU 53 H -0.03 0.51 0.05 -0.55 8.60 8.58 2da3A6 GLU 53 HA 0.03 0.09 0.54 -0.75 4.29 4.19 2da3A6 GLU 53 HB2 -0.00 -0.02 0.06 -0.04 2.09 2.09 2da3A6 GLU 53 HB3 -0.12 -0.02 0.07 -0.04 1.99 1.89 2da3A6 GLU 53 HG2 0.01 0.11 0.18 -0.04 2.34 2.60 2da3A6 GLU 53 HG3 -0.00 0.04 -0.29 -0.04 2.34 2.05 2da3A6 VAL 54 H -0.03 0.53 -0.05 -0.55 8.24 8.14 2da3A6 VAL 54 HA -0.04 0.07 0.50 -0.75 4.13 3.91 2da3A6 VAL 54 HB -0.07 -0.04 -0.01 -0.04 2.12 1.96 2da3A6 VAL 54 HG13 -0.10 -0.01 0.03 -0.04 0.97 0.84 2da3A6 VAL 54 HG23 -0.05 -0.06 -0.01 -0.04 0.95 0.79 2da3A6 GLY 55 H -0.07 0.17 -0.54 -0.55 8.43 7.45 2da3A6 GLY 55 HA2 -0.11 0.06 0.25 -0.51 4.01 3.70 2da3A6 GLY 55 HA3 -0.07 0.07 0.48 -0.51 4.01 3.98 2da3A6 LEU 56 H -0.06 0.44 0.08 -0.55 8.37 8.28 2da3A6 LEU 56 HA -0.04 0.13 0.93 -0.75 4.35 4.61 2da3A6 LEU 56 HB2 -0.08 0.00 -0.24 -0.04 1.64 1.28 2da3A6 LEU 56 HB3 -0.06 -0.02 -0.09 -0.04 1.64 1.43 2da3A6 LEU 56 HG -0.03 0.01 0.02 -0.04 1.64 1.59 2da3A6 LEU 56 HD13 -0.04 0.05 0.10 -0.04 0.93 1.00 2da3A6 LEU 56 HD23 -0.10 -0.03 -0.10 -0.04 0.89 0.62 2da3A6 LYS 57 H -0.02 0.25 0.14 -0.55 8.42 8.23 2da3A6 LYS 57 HA -0.01 0.02 0.35 -0.75 4.32 3.92 2da3A6 LYS 57 HB2 0.01 0.05 0.16 -0.04 1.87 2.05 2da3A6 LYS 57 HB3 0.01 -0.12 0.04 -0.04 1.79 1.67 2da3A6 LYS 57 HG2 -0.01 0.00 0.00 -0.04 1.46 1.41 2da3A6 LYS 57 HG3 -0.01 0.30 -0.10 -0.04 1.46 1.61 2da3A6 LYS 57 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.56 2da3A6 LYS 57 HD3 0.00 0.00 -0.04 -0.04 1.68 1.60 2da3A6 LYS 57 HE2 -0.00 -0.12 -0.49 -0.04 2.99 2.35 2da3A6 LYS 57 HE3 0.00 0.01 -0.10 -0.04 2.99 2.86 2da3A6 LYS 58 H -0.00 0.16 0.18 -0.55 8.42 8.20 2da3A6 LYS 58 HA 0.01 0.19 0.40 -0.75 4.32 4.17 2da3A6 LYS 58 HB2 0.01 0.05 0.16 -0.04 1.87 2.06 2da3A6 LYS 58 HB3 0.02 -0.05 0.04 -0.04 1.79 1.75 2da3A6 LYS 58 HG2 0.02 0.14 0.04 -0.04 1.46 1.62 2da3A6 LYS 58 HG3 0.02 -0.00 -0.01 -0.04 1.46 1.43 2da3A6 LYS 58 HD2 0.02 -0.04 -0.31 -0.04 1.69 1.32 2da3A6 LYS 58 HD3 0.02 0.04 -0.16 -0.04 1.68 1.54 2da3A6 LYS 58 HE2 0.00 -0.05 -0.11 -0.04 2.99 2.79 2da3A6 LYS 58 HE3 0.01 0.03 -0.19 -0.04 2.99 2.80 2da3A6 ARG 59 H 0.02 0.08 -0.23 -0.55 8.46 7.78 2da3A6 ARG 59 HA 0.04 0.07 0.41 -0.75 4.34 4.11 2da3A6 ARG 59 HB2 0.02 0.03 0.09 -0.04 1.90 2.00 2da3A6 ARG 59 HB3 0.03 -0.03 0.07 -0.04 1.80 1.83 2da3A6 ARG 59 HG2 0.03 0.04 -0.03 -0.04 1.67 1.67 2da3A6 ARG 59 HG3 0.04 -0.02 -0.12 -0.04 1.67 1.53 2da3A6 ARG 59 HD2 0.03 -0.03 0.02 -0.04 3.22 3.21 2da3A6 ARG 59 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 2da3A6 VAL 60 H 0.04 0.06 -0.13 -0.55 8.24 7.66 2da3A6 VAL 60 HA 0.08 -0.01 0.34 -0.75 4.13 3.79 2da3A6 VAL 60 HB 0.02 0.08 0.07 -0.04 2.12 2.24 2da3A6 VAL 60 HG13 0.05 0.06 -0.00 -0.04 0.97 1.04 2da3A6 VAL 60 HG23 0.03 -0.01 0.16 -0.04 0.95 1.09 2da3A6 VAL 61 H 0.05 0.48 -0.58 -0.55 8.24 7.65 2da3A6 VAL 61 HA 0.09 0.03 0.46 -0.75 4.13 3.96 2da3A6 VAL 61 HB 0.04 0.14 0.09 -0.04 2.12 2.35 2da3A6 VAL 61 HG13 0.08 -0.03 -0.12 -0.04 0.97 0.87 2da3A6 VAL 61 HG23 -0.04 0.01 -0.16 -0.04 0.95 0.72 2da3A6 GLN 62 H 0.10 0.61 0.07 -0.55 8.47 8.70 2da3A6 GLN 62 HA 0.09 0.03 0.44 -0.75 4.36 4.17 2da3A6 GLN 62 HB2 0.03 -0.05 0.08 -0.04 2.15 2.17 2da3A6 GLN 62 HB3 0.06 0.05 0.27 -0.04 2.02 2.36 2da3A6 GLN 62 HG2 0.07 0.01 -0.28 -0.04 2.40 2.16 2da3A6 GLN 62 HG3 0.05 -0.02 -0.08 -0.04 2.39 2.30 2da3A6 GLN 62 HE21 0.04 -0.00 0.02 -0.04 6.97 6.98 2da3A6 GLN 62 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.62 2da3A6 VAL 63 H 0.13 0.73 0.06 -0.55 8.24 8.61 2da3A6 VAL 63 HA 0.11 0.00 0.42 -0.75 4.13 3.91 2da3A6 VAL 63 HB 0.11 0.08 0.02 -0.04 2.12 2.29 2da3A6 VAL 63 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.88 2da3A6 VAL 63 HG23 0.06 0.02 0.00 -0.04 0.95 1.00 2da3A6 TRP 64 H 0.32 0.41 -0.36 -0.55 7.97 7.80 2da3A6 TRP 64 HA -0.03 -0.05 0.31 -0.75 4.62 4.10 2da3A6 TRP 64 HB2 -0.02 0.20 0.20 -0.04 3.23 3.57 2da3A6 TRP 64 HB3 0.07 0.21 0.09 -0.04 3.23 3.55 2da3A6 TRP 64 HD1 -0.11 -0.01 0.02 -0.04 7.22 7.08 2da3A6 TRP 64 HE1 -0.34 -0.04 -0.01 -0.04 10.20 9.77 2da3A6 TRP 64 HE3 -0.63 0.13 -0.38 -0.04 7.59 6.66 2da3A6 TRP 64 HZ2 -2.01 -0.03 -0.06 -0.04 7.44 5.30 2da3A6 TRP 64 HZ3 -1.31 0.08 -0.10 -0.04 7.13 5.76 2da3A6 TRP 64 HH2 -0.57 0.00 -0.23 -0.04 7.19 6.35 2da3A6 PHE 65 H 0.52 0.34 -0.89 -0.55 8.34 7.76 2da3A6 PHE 65 HA 0.02 0.07 0.66 -0.75 4.62 4.61 2da3A6 PHE 65 HB2 0.19 0.29 0.23 -0.04 3.15 3.82 2da3A6 PHE 65 HB3 0.18 0.02 0.03 -0.04 3.06 3.25 2da3A6 PHE 65 HD2 0.37 0.22 0.06 -0.04 7.28 7.90 2da3A6 PHE 65 HE2 0.16 0.11 0.04 -0.04 7.38 7.66 2da3A6 PHE 65 HZ 0.19 -0.02 -0.09 -0.04 7.32 7.36 2da3A6 GLN 66 H 0.20 0.32 0.18 -0.55 8.47 8.62 2da3A6 GLN 66 HA 0.09 0.05 0.43 -0.75 4.36 4.18 2da3A6 GLN 66 HB2 0.05 -0.02 0.12 -0.04 2.15 2.25 2da3A6 GLN 66 HB3 0.09 0.02 0.17 -0.04 2.02 2.25 2da3A6 GLN 66 HG2 0.06 0.09 0.19 -0.04 2.40 2.70 2da3A6 GLN 66 HG3 0.01 0.02 -0.36 -0.04 2.39 2.02 2da3A6 GLN 66 HE21 0.06 0.02 -0.01 -0.04 6.97 7.00 2da3A6 GLN 66 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.65 2da3A6 ASN 67 H -0.06 0.56 -0.42 -0.55 8.53 8.06 2da3A6 ASN 67 HA -0.08 0.07 0.53 -0.75 4.76 4.52 2da3A6 ASN 67 HB2 -0.21 0.09 -0.01 -0.04 2.88 2.71 2da3A6 ASN 67 HB3 -0.19 -0.02 -0.07 -0.04 2.79 2.47 2da3A6 ASN 67 HD21 -0.02 -0.02 -0.06 -0.04 7.03 6.88 2da3A6 ASN 67 HD22 -0.05 0.02 -0.00 -0.04 7.74 7.66 2da3A6 THR 68 H -0.45 0.37 -0.13 -0.55 8.28 7.52 2da3A6 THR 68 HA -0.41 0.01 0.46 -0.75 4.39 3.69 2da3A6 THR 68 HB -0.89 0.12 0.21 -0.04 4.32 3.71 2da3A6 THR 68 HG23 -0.96 -0.03 0.01 -0.04 1.22 0.21 2da3A6 ARG 69 H -0.08 0.59 -0.17 -0.55 8.46 8.25 2da3A6 ARG 69 HA 0.12 0.04 0.39 -0.75 4.34 4.13 2da3A6 ARG 69 HB2 0.07 0.08 0.11 -0.04 1.90 2.12 2da3A6 ARG 69 HB3 0.07 -0.04 -0.03 -0.04 1.80 1.76 2da3A6 ARG 69 HG2 0.17 -0.05 0.03 -0.04 1.67 1.78 2da3A6 ARG 69 HG3 0.34 0.08 0.07 -0.04 1.67 2.11 2da3A6 ARG 69 HD2 0.19 0.25 0.05 -0.04 3.22 3.67 2da3A6 ARG 69 HD3 0.13 -0.07 -0.02 -0.04 3.22 3.22 2da3A6 ALA 70 H -0.05 0.29 -0.43 -0.55 8.40 7.67 2da3A6 ALA 70 HA -0.01 0.03 0.41 -0.75 4.34 4.01 2da3A6 ALA 70 HB3 -0.04 0.05 0.12 -0.04 1.41 1.50 2da3A6 ARG 71 H -0.09 0.32 -0.19 -0.55 8.46 7.95 2da3A6 ARG 71 HA -0.04 0.06 0.53 -0.75 4.34 4.13 2da3A6 ARG 71 HB2 -0.07 -0.01 0.03 -0.04 1.90 1.81 2da3A6 ARG 71 HB3 -0.09 -0.06 0.10 -0.04 1.80 1.71 2da3A6 ARG 71 HG2 -0.18 0.05 0.29 -0.04 1.67 1.80 2da3A6 ARG 71 HG3 -0.14 0.10 0.10 -0.04 1.67 1.69 2da3A6 ARG 71 HD2 -0.14 -0.06 0.01 -0.04 3.22 2.99 2da3A6 ARG 71 HD3 -0.27 -0.07 0.03 -0.04 3.22 2.87 2da3A6 GLU 72 H -0.06 0.63 -0.01 -0.55 8.60 8.61 2da3A6 GLU 72 HA -0.01 0.06 0.38 -0.75 4.29 3.96 2da3A6 GLU 72 HB2 0.08 0.01 0.12 -0.04 2.09 2.26 2da3A6 GLU 72 HB3 0.10 -0.04 -0.04 -0.04 1.99 1.96 2da3A6 GLU 72 HG2 -0.13 0.04 0.05 -0.04 2.34 2.26 2da3A6 GLU 72 HG3 0.05 -0.07 -0.06 -0.04 2.34 2.22 2da3A6 ARG 73 H 0.01 0.52 -0.25 -0.55 8.46 8.18 2da3A6 ARG 73 HA 0.02 -0.01 0.40 -0.75 4.34 3.99 2da3A6 ARG 73 HB2 0.01 -0.12 0.05 -0.04 1.90 1.79 2da3A6 ARG 73 HB3 0.02 0.06 0.12 -0.04 1.80 1.96 2da3A6 ARG 73 HG2 -0.00 0.12 0.27 -0.04 1.67 2.01 2da3A6 ARG 73 HG3 -0.00 0.02 -0.17 -0.04 1.67 1.48 2da3A6 ARG 73 HD2 0.01 -0.08 -0.04 -0.04 3.22 3.07 2da3A6 ARG 73 HD3 0.01 -0.04 -0.07 -0.04 3.22 3.08 2da3A6 LYS 74 H -0.01 0.24 -0.43 -0.55 8.42 7.66 2da3A6 LYS 74 HA -0.00 -0.12 0.39 -0.75 4.32 3.83 2da3A6 LYS 74 HB2 -0.02 0.16 0.25 -0.04 1.87 2.22 2da3A6 LYS 74 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.71 2da3A6 LYS 74 HG2 -0.01 -0.08 0.06 -0.04 1.46 1.39 2da3A6 LYS 74 HG3 -0.02 0.27 0.13 -0.04 1.46 1.80 2da3A6 LYS 74 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.57 2da3A6 LYS 74 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 2da3A6 LYS 74 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 2da3A6 LYS 74 HE3 -0.01 -0.07 -0.01 -0.04 2.99 2.86 2da3A6 SER 75 H -0.00 0.04 0.31 -0.55 8.46 8.25 2da3A6 SER 75 HA -0.00 0.19 0.62 -0.75 4.49 4.54 2da3A6 SER 75 HB2 0.00 -0.12 0.13 -0.04 3.95 3.92 2da3A6 SER 75 HB3 0.00 0.11 0.12 -0.04 3.93 4.12 2da3A6 GLY 76 H -0.00 0.08 0.15 -0.55 8.43 8.12 2da3A6 GLY 76 HA2 -0.00 -0.04 0.31 -0.51 4.01 3.76 2da3A6 GLY 76 HA3 -0.00 0.18 0.72 -0.51 4.01 4.40 2da3A6 PRO 77 HA -0.01 0.05 0.46 -0.51 4.44 4.43 2da3A6 PRO 77 HB2 -0.01 0.02 0.09 -0.04 2.28 2.35 2da3A6 PRO 77 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.08 2da3A6 PRO 77 HG2 -0.00 0.04 0.15 -0.04 2.03 2.18 2da3A6 PRO 77 HG3 -0.00 -0.00 0.10 -0.04 2.03 2.09 2da3A6 PRO 77 HD2 -0.00 0.17 0.22 -0.04 3.68 4.02 2da3A6 PRO 77 HD3 -0.00 0.06 0.18 -0.04 3.65 3.84 2da3A6 SER 78 H -0.01 0.23 0.26 -0.55 8.46 8.40 2da3A6 SER 78 HA -0.01 0.16 0.85 -0.75 4.49 4.73 2da3A6 SER 78 HB2 -0.02 -0.13 0.05 -0.04 3.95 3.81 2da3A6 SER 78 HB3 -0.01 0.18 -0.23 -0.04 3.93 3.83 2da3A6 SER 79 H -0.02 0.11 0.11 -0.55 8.46 8.12 2da3A6 SER 79 HA -0.01 0.17 0.68 -0.75 4.49 4.57 2da3A6 SER 79 HB2 -0.01 0.02 0.07 -0.04 3.95 3.99 2da3A6 SER 79 HB3 -0.02 -0.06 0.12 -0.04 3.93 3.93 2da3A6 GLY 80 H -0.02 0.06 0.02 -0.55 8.43 7.94 2da3A6 GLY 80 HA2 -0.03 0.13 0.30 -0.51 4.01 3.91 2da3A6 GLY 80 HA3 -0.03 0.03 0.16 -0.51 4.01 3.66