============================================================================= 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 0.121 2.883 -4.209 -99.200 -91.000 TYR 36 0.840 1.692 4.347 2.991 -99.200 -91.000 HIS 49 0.900 -2.108 -12.041 5.911 -99.200 -91.000 HIS 52 0.900 0.690 -16.260 1.969 -99.200 -91.000 TRP 64 1.040 5.340 -0.023 -3.047 -99.200 -91.000 TRP6 64 1.020 3.477 0.628 -1.753 -99.200 -91.000 PHE 65 1.000 3.486 -1.144 3.213 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da3A19 GLY 1 HA2 -0.00 -0.07 0.22 -0.51 4.01 3.64 2da3A19 GLY 1 HA3 -0.00 -0.04 0.13 -0.51 4.01 3.59 2da3A19 SER 2 H -0.00 0.20 0.12 -0.55 8.46 8.22 2da3A19 SER 2 HA -0.00 0.08 0.65 -0.75 4.49 4.46 2da3A19 SER 2 HB2 -0.00 -0.05 -0.05 -0.04 3.95 3.80 2da3A19 SER 2 HB3 -0.00 0.06 0.04 -0.04 3.93 3.99 2da3A19 SER 3 H -0.00 0.12 0.14 -0.55 8.46 8.17 2da3A19 SER 3 HA -0.00 0.15 0.76 -0.75 4.49 4.64 2da3A19 SER 3 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.96 2da3A19 SER 3 HB3 -0.00 0.03 0.04 -0.04 3.93 3.96 2da3A19 GLY 4 H -0.00 0.11 0.16 -0.55 8.43 8.16 2da3A19 GLY 4 HA2 -0.00 0.22 0.84 -0.51 4.01 4.57 2da3A19 GLY 4 HA3 -0.00 0.05 0.31 -0.51 4.01 3.86 2da3A19 SER 5 H -0.00 0.32 0.19 -0.55 8.46 8.42 2da3A19 SER 5 HA -0.00 0.07 0.59 -0.75 4.49 4.40 2da3A19 SER 5 HB2 -0.00 0.12 -0.15 -0.04 3.95 3.87 2da3A19 SER 5 HB3 -0.00 -0.00 -0.06 -0.04 3.93 3.83 2da3A19 SER 6 H -0.00 0.13 0.14 -0.55 8.46 8.18 2da3A19 SER 6 HA -0.00 -0.00 0.37 -0.75 4.49 4.11 2da3A19 SER 6 HB2 -0.00 0.04 0.05 -0.04 3.95 3.99 2da3A19 SER 6 HB3 -0.00 0.01 0.16 -0.04 3.93 4.06 2da3A19 GLY 7 H -0.00 0.11 0.11 -0.55 8.43 8.10 2da3A19 GLY 7 HA2 -0.00 -0.02 0.39 -0.51 4.01 3.87 2da3A19 GLY 7 HA3 -0.00 0.20 0.86 -0.51 4.01 4.55 2da3A19 GLY 8 H -0.00 0.60 -0.23 -0.55 8.43 8.25 2da3A19 GLY 8 HA2 -0.00 0.08 0.67 -0.51 4.01 4.25 2da3A19 GLY 8 HA3 -0.00 -0.01 0.33 -0.51 4.01 3.82 2da3A19 THR 9 H -0.00 0.29 0.22 -0.55 8.28 8.24 2da3A19 THR 9 HA -0.00 0.12 0.78 -0.75 4.39 4.53 2da3A19 THR 9 HB -0.00 0.02 0.03 -0.04 4.32 4.32 2da3A19 THR 9 HG23 -0.00 0.01 -0.06 -0.04 1.22 1.13 2da3A19 GLY 10 H -0.00 0.24 0.13 -0.55 8.43 8.25 2da3A19 GLY 10 HA2 -0.00 0.03 0.30 -0.51 4.01 3.83 2da3A19 GLY 10 HA3 -0.00 0.11 0.66 -0.51 4.01 4.26 2da3A19 GLY 11 H -0.00 0.23 0.14 -0.55 8.43 8.25 2da3A19 GLY 11 HA2 -0.00 0.12 0.51 -0.51 4.01 4.13 2da3A19 GLY 11 HA3 -0.00 0.04 0.37 -0.51 4.01 3.91 2da3A19 GLU 12 H -0.00 0.12 0.16 -0.55 8.60 8.33 2da3A19 GLU 12 HA -0.01 0.20 0.87 -0.75 4.29 4.60 2da3A19 GLU 12 HB2 -0.01 0.02 0.13 -0.04 2.09 2.19 2da3A19 GLU 12 HB3 -0.01 0.02 0.03 -0.04 1.99 1.99 2da3A19 GLU 12 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.31 2da3A19 GLU 12 HG3 -0.01 -0.06 0.04 -0.04 2.34 2.27 2da3A19 GLU 13 H -0.01 0.25 0.21 -0.55 8.60 8.51 2da3A19 GLU 13 HA -0.01 0.21 0.69 -0.75 4.29 4.42 2da3A19 GLU 13 HB2 -0.01 -0.02 -0.00 -0.04 2.09 2.02 2da3A19 GLU 13 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.98 2da3A19 GLU 13 HG2 -0.01 0.06 0.08 -0.04 2.34 2.43 2da3A19 GLU 13 HG3 -0.01 0.03 -0.51 -0.04 2.34 1.81 2da3A19 PRO 14 HA -0.02 0.11 0.31 -0.51 4.44 4.32 2da3A19 PRO 14 HB2 -0.03 0.08 0.03 -0.04 2.28 2.32 2da3A19 PRO 14 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 2da3A19 PRO 14 HG2 -0.02 0.06 -0.03 -0.04 2.03 2.00 2da3A19 PRO 14 HG3 -0.02 0.06 0.05 -0.04 2.03 2.07 2da3A19 PRO 14 HD2 -0.01 0.11 0.20 -0.04 3.68 3.94 2da3A19 PRO 14 HD3 -0.01 0.15 0.15 -0.04 3.65 3.90 2da3A19 GLN 15 H -0.02 -0.03 -0.91 -0.55 8.47 6.97 2da3A19 GLN 15 HA -0.02 0.03 0.27 -0.75 4.36 3.89 2da3A19 GLN 15 HB2 -0.01 0.02 0.02 -0.04 2.15 2.13 2da3A19 GLN 15 HB3 -0.01 0.02 -0.03 -0.04 2.02 1.96 2da3A19 GLN 15 HG2 -0.01 0.02 0.02 -0.04 2.40 2.39 2da3A19 GLN 15 HG3 -0.01 -0.07 -0.01 -0.04 2.39 2.26 2da3A19 GLN 15 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 2da3A19 GLN 15 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.65 2da3A19 ARG 16 H -0.02 0.15 -0.48 -0.55 8.46 7.56 2da3A19 ARG 16 HA -0.02 0.15 0.74 -0.75 4.34 4.45 2da3A19 ARG 16 HB2 -0.01 -0.00 -0.23 -0.04 1.90 1.61 2da3A19 ARG 16 HB3 -0.01 -0.04 0.08 -0.04 1.80 1.80 2da3A19 ARG 16 HG2 -0.01 -0.04 -0.15 -0.04 1.67 1.43 2da3A19 ARG 16 HG3 -0.01 0.06 0.04 -0.04 1.67 1.71 2da3A19 ARG 16 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 2da3A19 ARG 16 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2da3A19 ASP 17 H -0.03 0.31 0.05 -0.55 8.40 8.19 2da3A19 ASP 17 HA -0.02 0.07 0.78 -0.75 4.63 4.72 2da3A19 ASP 17 HB2 -0.02 0.06 -0.03 -0.04 2.71 2.69 2da3A19 ASP 17 HB3 -0.02 0.03 -0.15 -0.04 2.70 2.52 2da3A19 LYS 18 H -0.01 0.13 0.12 -0.55 8.42 8.10 2da3A19 LYS 18 HA -0.02 0.14 0.58 -0.75 4.32 4.26 2da3A19 LYS 18 HB2 -0.01 0.02 0.10 -0.04 1.87 1.94 2da3A19 LYS 18 HB3 -0.01 -0.02 0.10 -0.04 1.79 1.82 2da3A19 LYS 18 HG2 -0.01 0.02 0.06 -0.04 1.46 1.50 2da3A19 LYS 18 HG3 -0.01 0.01 0.01 -0.04 1.46 1.44 2da3A19 LYS 18 HD2 -0.01 0.02 -0.36 -0.04 1.69 1.30 2da3A19 LYS 18 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 2da3A19 LYS 18 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 2da3A19 LYS 18 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 2da3A19 ARG 19 H -0.01 0.04 0.06 -0.55 8.46 8.00 2da3A19 ARG 19 HA -0.01 0.09 0.77 -0.75 4.34 4.44 2da3A19 ARG 19 HB2 -0.01 -0.01 0.06 -0.04 1.90 1.91 2da3A19 ARG 19 HB3 -0.01 -0.02 0.14 -0.04 1.80 1.88 2da3A19 ARG 19 HG2 -0.01 -0.01 -0.18 -0.04 1.67 1.43 2da3A19 ARG 19 HG3 -0.01 0.06 0.02 -0.04 1.67 1.70 2da3A19 ARG 19 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 2da3A19 ARG 19 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.17 2da3A19 LEU 20 H -0.01 0.10 0.14 -0.55 8.37 8.06 2da3A19 LEU 20 HA -0.02 0.23 0.80 -0.75 4.35 4.61 2da3A19 LEU 20 HB2 -0.02 -0.10 0.02 -0.04 1.64 1.50 2da3A19 LEU 20 HB3 -0.03 0.02 0.10 -0.04 1.64 1.70 2da3A19 LEU 20 HG -0.03 0.06 -0.17 -0.04 1.64 1.46 2da3A19 LEU 20 HD13 -0.03 -0.02 -0.22 -0.04 0.93 0.62 2da3A19 LEU 20 HD23 -0.05 0.03 -0.16 -0.04 0.89 0.67 2da3A19 ARG 21 H -0.02 0.19 0.11 -0.55 8.46 8.19 2da3A19 ARG 21 HA -0.01 -0.01 0.44 -0.75 4.34 4.01 2da3A19 ARG 21 HB2 -0.02 0.04 0.16 -0.04 1.90 2.05 2da3A19 ARG 21 HB3 -0.01 0.01 -0.06 -0.04 1.80 1.70 2da3A19 ARG 21 HG2 -0.01 0.01 -0.00 -0.04 1.67 1.63 2da3A19 ARG 21 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.63 2da3A19 ARG 21 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.10 2da3A19 ARG 21 HD3 -0.02 0.04 0.09 -0.04 3.22 3.29 2da3A19 THR 22 H -0.00 0.14 0.27 -0.55 8.28 8.14 2da3A19 THR 22 HA 0.01 -0.02 0.37 -0.75 4.39 3.99 2da3A19 THR 22 HB 0.01 0.00 0.03 -0.04 4.32 4.33 2da3A19 THR 22 HG23 0.01 0.03 0.12 -0.04 1.22 1.33 2da3A19 THR 23 H 0.01 -0.03 -0.10 -0.55 8.28 7.60 2da3A19 THR 23 HA 0.03 0.04 0.34 -0.75 4.39 4.05 2da3A19 THR 23 HB 0.02 -0.02 0.16 -0.04 4.32 4.44 2da3A19 THR 23 HG23 0.01 -0.00 0.05 -0.04 1.22 1.24 2da3A19 ILE 24 H 0.02 0.11 0.16 -0.55 8.25 7.99 2da3A19 ILE 24 HA -0.03 0.26 0.92 -0.75 4.18 4.58 2da3A19 ILE 24 HB 0.03 -0.02 0.02 -0.04 1.89 1.88 2da3A19 ILE 24 HG12 -0.04 0.08 -0.11 -0.04 1.49 1.38 2da3A19 ILE 24 HG13 0.04 -0.06 -0.19 -0.04 1.21 0.95 2da3A19 ILE 24 HG23 -0.13 0.03 0.02 -0.04 0.93 0.81 2da3A19 ILE 24 HD13 0.13 0.01 -0.03 -0.04 0.88 0.95 2da3A19 THR 25 H -0.05 0.16 0.18 -0.55 8.28 8.02 2da3A19 THR 25 HA -0.00 0.31 0.93 -0.75 4.39 4.87 2da3A19 THR 25 HB -0.01 -0.04 0.13 -0.04 4.32 4.35 2da3A19 THR 25 HG23 -0.02 0.06 -0.07 -0.04 1.22 1.15 2da3A19 PRO 26 HA 0.03 0.10 0.45 -0.51 4.44 4.51 2da3A19 PRO 26 HB2 0.02 0.07 0.05 -0.04 2.28 2.37 2da3A19 PRO 26 HB3 0.03 0.07 0.13 -0.04 2.02 2.20 2da3A19 PRO 26 HG2 0.00 0.05 0.05 -0.04 2.03 2.09 2da3A19 PRO 26 HG3 0.01 0.10 0.09 -0.04 2.03 2.18 2da3A19 PRO 26 HD2 -0.00 0.10 0.26 -0.04 3.68 4.00 2da3A19 PRO 26 HD3 0.01 0.23 0.23 -0.04 3.65 4.08 2da3A19 GLU 27 H -0.01 0.06 -0.38 -0.55 8.60 7.73 2da3A19 GLU 27 HA -0.00 0.21 0.73 -0.75 4.29 4.48 2da3A19 GLU 27 HB2 -0.02 0.02 -0.00 -0.04 2.09 2.05 2da3A19 GLU 27 HB3 -0.01 0.07 0.09 -0.04 1.99 2.10 2da3A19 GLU 27 HG2 -0.00 0.05 -0.09 -0.04 2.34 2.26 2da3A19 GLU 27 HG3 -0.00 -0.06 -0.02 -0.04 2.34 2.22 2da3A19 GLN 28 H -0.04 0.10 -0.26 -0.55 8.47 7.72 2da3A19 GLN 28 HA -0.07 0.26 0.78 -0.75 4.36 4.58 2da3A19 GLN 28 HB2 -0.09 -0.10 0.18 -0.04 2.15 2.09 2da3A19 GLN 28 HB3 -0.13 0.03 -0.03 -0.04 2.02 1.84 2da3A19 GLN 28 HG2 -0.06 0.29 0.03 -0.04 2.40 2.61 2da3A19 GLN 28 HG3 -0.05 -0.14 -0.08 -0.04 2.39 2.08 2da3A19 GLN 28 HE21 -0.07 0.55 -0.35 -0.04 6.97 7.06 2da3A19 GLN 28 HE22 -0.06 0.09 -0.36 -0.04 7.69 7.32 2da3A19 LEU 29 H -0.09 0.42 0.09 -0.55 8.37 8.24 2da3A19 LEU 29 HA -0.48 0.06 0.34 -0.75 4.35 3.51 2da3A19 LEU 29 HB2 0.05 0.02 0.12 -0.04 1.64 1.79 2da3A19 LEU 29 HB3 0.19 0.03 -0.05 -0.04 1.64 1.77 2da3A19 LEU 29 HG -0.12 -0.01 0.03 -0.04 1.64 1.50 2da3A19 LEU 29 HD13 0.14 -0.00 -0.08 -0.04 0.93 0.95 2da3A19 LEU 29 HD23 -0.05 0.00 -0.01 -0.04 0.89 0.79 2da3A19 GLU 30 H 0.04 0.20 -0.32 -0.55 8.60 7.98 2da3A19 GLU 30 HA 0.17 0.02 0.30 -0.75 4.29 4.03 2da3A19 GLU 30 HB2 0.02 0.05 -0.04 -0.04 2.09 2.07 2da3A19 GLU 30 HB3 0.05 0.02 0.00 -0.04 1.99 2.02 2da3A19 GLU 30 HG2 0.06 -0.04 0.06 -0.04 2.34 2.39 2da3A19 GLU 30 HG3 0.02 0.04 -0.05 -0.04 2.34 2.31 2da3A19 ILE 31 H -0.03 0.23 -0.36 -0.55 8.25 7.54 2da3A19 ILE 31 HA 0.02 0.00 0.37 -0.75 4.18 3.81 2da3A19 ILE 31 HB -0.07 0.13 0.10 -0.04 1.89 2.00 2da3A19 ILE 31 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.45 2da3A19 ILE 31 HG13 -0.02 -0.08 0.07 -0.04 1.21 1.13 2da3A19 ILE 31 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2da3A19 ILE 31 HD13 -0.04 0.03 0.09 -0.04 0.88 0.92 2da3A19 LEU 32 H -0.23 0.42 -0.13 -0.55 8.37 7.88 2da3A19 LEU 32 HA -0.11 0.01 0.42 -0.75 4.35 3.92 2da3A19 LEU 32 HB2 -1.31 0.03 0.16 -0.04 1.64 0.48 2da3A19 LEU 32 HB3 -1.42 -0.01 0.01 -0.04 1.64 0.17 2da3A19 LEU 32 HG -0.43 0.19 -0.06 -0.04 1.64 1.30 2da3A19 LEU 32 HD13 -1.00 -0.03 -0.09 -0.04 0.93 -0.22 2da3A19 LEU 32 HD23 -0.19 -0.01 -0.09 -0.04 0.89 0.56 2da3A19 TYR 33 H -0.15 0.70 -0.03 -0.55 8.29 8.26 2da3A19 TYR 33 HA 0.30 0.03 0.40 -0.75 4.56 4.53 2da3A19 TYR 33 HB2 0.05 0.09 0.08 -0.04 3.06 3.24 2da3A19 TYR 33 HB3 0.10 -0.01 -0.04 -0.04 2.98 2.99 2da3A19 TYR 33 HD2 0.10 -0.03 -0.14 -0.04 7.15 7.03 2da3A19 TYR 33 HE2 0.03 -0.01 -0.04 -0.04 6.85 6.79 2da3A19 GLN 34 H 0.16 0.73 -0.08 -0.55 8.47 8.73 2da3A19 GLN 34 HA 0.14 -0.00 0.38 -0.75 4.36 4.12 2da3A19 GLN 34 HB2 0.08 0.14 0.14 -0.04 2.15 2.47 2da3A19 GLN 34 HB3 0.08 -0.03 -0.03 -0.04 2.02 2.00 2da3A19 GLN 34 HG2 0.08 0.04 0.01 -0.04 2.40 2.49 2da3A19 GLN 34 HG3 0.06 -0.03 -0.02 -0.04 2.39 2.36 2da3A19 GLN 34 HE21 0.09 -0.01 -0.06 -0.04 6.97 6.94 2da3A19 GLN 34 HE22 0.06 0.00 -0.03 -0.04 7.69 7.68 2da3A19 LYS 35 H 0.14 0.44 -0.35 -0.55 8.42 8.10 2da3A19 LYS 35 HA 0.14 0.01 0.50 -0.75 4.32 4.21 2da3A19 LYS 35 HB2 0.30 0.14 0.16 -0.04 1.87 2.43 2da3A19 LYS 35 HB3 0.24 -0.09 0.07 -0.04 1.79 1.97 2da3A19 LYS 35 HG2 0.10 0.12 0.10 -0.04 1.46 1.74 2da3A19 LYS 35 HG3 0.11 -0.08 0.00 -0.04 1.46 1.45 2da3A19 LYS 35 HD2 0.11 -0.09 0.01 -0.04 1.69 1.68 2da3A19 LYS 35 HD3 0.10 -0.00 0.02 -0.04 1.68 1.76 2da3A19 LYS 35 HE2 0.07 0.03 -0.02 -0.04 2.99 3.03 2da3A19 LYS 35 HE3 0.08 -0.03 -0.02 -0.04 2.99 2.98 2da3A19 TYR 36 H 0.30 0.39 -0.22 -0.55 8.29 8.20 2da3A19 TYR 36 HA 0.22 0.35 0.42 -0.75 4.56 4.80 2da3A19 TYR 36 HB2 -0.28 0.00 0.08 -0.04 3.06 2.82 2da3A19 TYR 36 HB3 0.14 0.04 0.19 -0.04 2.98 3.31 2da3A19 TYR 36 HD2 -0.27 0.02 -0.13 -0.04 7.15 6.74 2da3A19 TYR 36 HE2 -0.06 0.02 -0.01 -0.04 6.85 6.76 2da3A19 LEU 37 H 0.32 0.76 0.04 -0.55 8.37 8.93 2da3A19 LEU 37 HA 0.16 0.00 0.30 -0.75 4.35 4.06 2da3A19 LEU 37 HB2 0.13 0.07 0.08 -0.04 1.64 1.87 2da3A19 LEU 37 HB3 0.10 -0.04 0.01 -0.04 1.64 1.67 2da3A19 LEU 37 HG 0.29 0.20 0.07 -0.04 1.64 2.15 2da3A19 LEU 37 HD13 0.10 -0.03 -0.12 -0.04 0.93 0.84 2da3A19 LEU 37 HD23 0.15 -0.02 -0.01 -0.04 0.89 0.97 2da3A19 LEU 38 H 0.10 0.26 -0.52 -0.55 8.37 7.66 2da3A19 LEU 38 HA 0.03 0.07 0.61 -0.75 4.35 4.31 2da3A19 LEU 38 HB2 0.04 -0.08 0.07 -0.04 1.64 1.63 2da3A19 LEU 38 HB3 0.06 0.05 0.08 -0.04 1.64 1.79 2da3A19 LEU 38 HG 0.09 0.25 0.05 -0.04 1.64 1.98 2da3A19 LEU 38 HD13 0.04 -0.04 -0.23 -0.04 0.93 0.65 2da3A19 LEU 38 HD23 0.07 -0.00 0.01 -0.04 0.89 0.93 2da3A19 ASP 39 H 0.06 0.32 -0.35 -0.55 8.40 7.89 2da3A19 ASP 39 HA -0.01 0.01 0.68 -0.75 4.63 4.55 2da3A19 ASP 39 HB2 0.03 0.03 0.01 -0.04 2.71 2.73 2da3A19 ASP 39 HB3 0.08 0.07 0.06 -0.04 2.70 2.86 2da3A19 SER 40 H -0.13 0.15 0.08 -0.55 8.46 8.01 2da3A19 SER 40 HA -0.04 0.17 0.92 -0.75 4.49 4.79 2da3A19 SER 40 HB2 -0.60 -0.06 0.17 -0.04 3.95 3.42 2da3A19 SER 40 HB3 -1.83 0.13 0.01 -0.04 3.93 2.19 2da3A19 ASN 41 H 0.02 0.02 -0.19 -0.55 8.53 7.84 2da3A19 ASN 41 HA 0.06 0.23 0.84 -0.75 4.76 5.14 2da3A19 ASN 41 HB2 -0.00 -0.04 0.06 -0.04 2.88 2.85 2da3A19 ASN 41 HB3 0.01 -0.03 0.20 -0.04 2.79 2.93 2da3A19 ASN 41 HD21 0.04 0.02 0.09 -0.04 7.03 7.14 2da3A19 ASN 41 HD22 0.03 -0.02 0.01 -0.04 7.74 7.72 2da3A19 PRO 42 HA -0.01 0.04 0.43 -0.51 4.44 4.38 2da3A19 PRO 42 HB2 -0.12 -0.10 -0.05 -0.04 2.28 1.96 2da3A19 PRO 42 HB3 -0.04 0.08 0.04 -0.04 2.02 2.06 2da3A19 PRO 42 HG2 -0.27 -0.01 -0.09 -0.04 2.03 1.62 2da3A19 PRO 42 HG3 -0.31 0.15 -0.06 -0.04 2.03 1.76 2da3A19 PRO 42 HD2 0.17 0.25 -0.46 -0.04 3.68 3.60 2da3A19 PRO 42 HD3 0.17 0.14 -0.42 -0.04 3.65 3.50 2da3A19 THR 43 H -0.03 0.07 0.20 -0.55 8.28 7.97 2da3A19 THR 43 HA -0.02 0.30 0.82 -0.75 4.39 4.74 2da3A19 THR 43 HB -0.01 0.16 0.08 -0.04 4.32 4.51 2da3A19 THR 43 HG23 -0.02 -0.04 0.07 -0.04 1.22 1.19 2da3A19 ARG 44 H -0.02 0.25 0.14 -0.55 8.46 8.28 2da3A19 ARG 44 HA -0.03 0.08 0.29 -0.75 4.34 3.93 2da3A19 ARG 44 HB2 -0.01 -0.03 0.12 -0.04 1.90 1.94 2da3A19 ARG 44 HB3 -0.01 0.06 -0.04 -0.04 1.80 1.77 2da3A19 ARG 44 HG2 -0.01 0.01 0.09 -0.04 1.67 1.72 2da3A19 ARG 44 HG3 -0.00 0.04 0.05 -0.04 1.67 1.71 2da3A19 ARG 44 HD2 -0.00 0.02 -0.00 -0.04 3.22 3.19 2da3A19 ARG 44 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 2da3A19 LYS 45 H -0.02 0.02 -0.48 -0.55 8.42 7.40 2da3A19 LYS 45 HA -0.01 0.09 0.37 -0.75 4.32 4.01 2da3A19 LYS 45 HB2 -0.01 0.01 0.08 -0.04 1.87 1.90 2da3A19 LYS 45 HB3 -0.02 -0.06 0.07 -0.04 1.79 1.75 2da3A19 LYS 45 HG2 -0.02 0.03 -0.01 -0.04 1.46 1.41 2da3A19 LYS 45 HG3 -0.02 0.01 -0.12 -0.04 1.46 1.28 2da3A19 LYS 45 HD2 -0.01 -0.00 0.05 -0.04 1.69 1.69 2da3A19 LYS 45 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 2da3A19 LYS 45 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 2da3A19 LYS 45 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 2da3A19 MET 46 H -0.03 0.16 -0.02 -0.55 8.47 8.04 2da3A19 MET 46 HA 0.00 0.04 0.47 -0.75 4.52 4.28 2da3A19 MET 46 HB2 -0.06 0.00 0.16 -0.04 2.15 2.21 2da3A19 MET 46 HB3 -0.03 0.06 0.04 -0.04 2.03 2.06 2da3A19 MET 46 HG2 -0.03 -0.10 0.17 -0.04 2.63 2.63 2da3A19 MET 46 HG3 -0.02 0.07 0.10 -0.04 2.56 2.67 2da3A19 MET 46 HE3 -0.04 0.01 0.04 -0.04 2.10 2.07 2da3A19 LEU 47 H -0.08 0.41 -0.19 -0.55 8.37 7.97 2da3A19 LEU 47 HA -0.17 0.03 0.21 -0.75 4.35 3.67 2da3A19 LEU 47 HB2 -0.06 0.11 -0.04 -0.04 1.64 1.61 2da3A19 LEU 47 HB3 -0.08 -0.01 -0.06 -0.04 1.64 1.45 2da3A19 LEU 47 HG -0.15 -0.01 -0.30 -0.04 1.64 1.13 2da3A19 LEU 47 HD13 -0.05 -0.01 -0.10 -0.04 0.93 0.73 2da3A19 LEU 47 HD23 -0.43 0.02 -0.08 -0.04 0.89 0.36 2da3A19 ASP 48 H -0.01 0.29 -0.96 -0.55 8.40 7.18 2da3A19 ASP 48 HA 0.01 -0.00 0.51 -0.75 4.63 4.39 2da3A19 ASP 48 HB2 0.01 0.06 0.11 -0.04 2.71 2.85 2da3A19 ASP 48 HB3 0.03 0.12 0.17 -0.04 2.70 2.98 2da3A19 HIS 49 H 0.09 0.40 0.19 -0.55 8.41 8.54 2da3A19 HIS 49 HA -0.03 0.05 0.47 -0.75 4.63 4.37 2da3A19 HIS 49 HB2 -0.05 0.02 0.17 -0.04 3.26 3.36 2da3A19 HIS 49 HB3 -0.03 -0.02 0.24 -0.04 3.20 3.35 2da3A19 HIS 49 HD2 -0.01 0.00 -0.13 -0.04 6.97 6.79 2da3A19 HIS 49 HE1 -0.08 0.01 -0.01 -0.04 7.75 7.62 2da3A19 ILE 50 H 0.09 0.50 -0.00 -0.55 8.25 8.30 2da3A19 ILE 50 HA 0.02 0.04 0.35 -0.75 4.18 3.83 2da3A19 ILE 50 HB -0.04 0.04 -0.03 -0.04 1.89 1.82 2da3A19 ILE 50 HG12 0.09 0.04 -0.00 -0.04 1.49 1.58 2da3A19 ILE 50 HG13 0.09 -0.05 0.02 -0.04 1.21 1.23 2da3A19 ILE 50 HG23 0.05 0.00 -0.12 -0.04 0.93 0.82 2da3A19 ILE 50 HD13 -0.06 -0.01 -0.16 -0.04 0.88 0.60 2da3A19 ALA 51 H -0.02 0.40 -0.39 -0.55 8.40 7.85 2da3A19 ALA 51 HA -0.04 -0.04 0.40 -0.75 4.34 3.91 2da3A19 ALA 51 HB3 -0.02 0.07 0.13 -0.04 1.41 1.55 2da3A19 HIS 52 H 0.02 0.34 -0.61 -0.55 8.41 7.62 2da3A19 HIS 52 HA -0.07 0.04 0.63 -0.75 4.63 4.48 2da3A19 HIS 52 HB2 -0.07 0.02 0.14 -0.04 3.26 3.31 2da3A19 HIS 52 HB3 -0.20 0.13 0.27 -0.04 3.20 3.36 2da3A19 HIS 52 HD2 -0.03 -0.03 0.01 -0.04 6.97 6.88 2da3A19 HIS 52 HE1 -0.04 -0.02 -0.01 -0.04 7.75 7.63 2da3A19 GLU 53 H -0.07 0.46 0.02 -0.55 8.60 8.46 2da3A19 GLU 53 HA 0.02 0.10 0.60 -0.75 4.29 4.25 2da3A19 GLU 53 HB2 -0.05 -0.04 0.07 -0.04 2.09 2.03 2da3A19 GLU 53 HB3 -0.23 0.00 0.07 -0.04 1.99 1.79 2da3A19 GLU 53 HG2 -0.05 0.17 0.20 -0.04 2.34 2.61 2da3A19 GLU 53 HG3 -0.03 0.02 -0.32 -0.04 2.34 1.97 2da3A19 VAL 54 H -0.05 0.53 0.01 -0.55 8.24 8.18 2da3A19 VAL 54 HA -0.05 0.08 0.51 -0.75 4.13 3.92 2da3A19 VAL 54 HB -0.08 -0.05 -0.02 -0.04 2.12 1.93 2da3A19 VAL 54 HG13 -0.11 0.00 0.03 -0.04 0.97 0.85 2da3A19 VAL 54 HG23 -0.06 -0.04 -0.05 -0.04 0.95 0.76 2da3A19 GLY 55 H -0.07 0.17 -0.51 -0.55 8.43 7.47 2da3A19 GLY 55 HA2 -0.10 0.09 0.23 -0.51 4.01 3.71 2da3A19 GLY 55 HA3 -0.07 0.06 0.44 -0.51 4.01 3.93 2da3A19 LEU 56 H -0.07 0.31 0.02 -0.55 8.37 8.09 2da3A19 LEU 56 HA -0.05 0.16 0.91 -0.75 4.35 4.61 2da3A19 LEU 56 HB2 -0.08 0.00 -0.23 -0.04 1.64 1.29 2da3A19 LEU 56 HB3 -0.07 -0.03 -0.09 -0.04 1.64 1.41 2da3A19 LEU 56 HG -0.04 -0.01 -0.05 -0.04 1.64 1.50 2da3A19 LEU 56 HD13 -0.04 0.07 0.10 -0.04 0.93 1.02 2da3A19 LEU 56 HD23 -0.11 -0.05 -0.10 -0.04 0.89 0.59 2da3A19 LYS 57 H -0.03 0.21 0.06 -0.55 8.42 8.11 2da3A19 LYS 57 HA -0.02 0.05 0.36 -0.75 4.32 3.96 2da3A19 LYS 57 HB2 -0.00 0.08 0.12 -0.04 1.87 2.02 2da3A19 LYS 57 HB3 0.00 -0.13 0.04 -0.04 1.79 1.66 2da3A19 LYS 57 HG2 -0.01 0.05 0.07 -0.04 1.46 1.52 2da3A19 LYS 57 HG3 -0.01 0.13 -0.12 -0.04 1.46 1.42 2da3A19 LYS 57 HD2 0.00 -0.06 0.05 -0.04 1.69 1.64 2da3A19 LYS 57 HD3 -0.00 -0.04 0.07 -0.04 1.68 1.67 2da3A19 LYS 57 HE2 0.00 0.10 -0.07 -0.04 2.99 2.99 2da3A19 LYS 57 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 2da3A19 LYS 58 H -0.01 0.17 0.20 -0.55 8.42 8.23 2da3A19 LYS 58 HA -0.01 0.19 0.43 -0.75 4.32 4.18 2da3A19 LYS 58 HB2 -0.00 0.07 0.18 -0.04 1.87 2.08 2da3A19 LYS 58 HB3 0.00 -0.07 0.08 -0.04 1.79 1.76 2da3A19 LYS 58 HG2 -0.00 0.16 0.03 -0.04 1.46 1.61 2da3A19 LYS 58 HG3 0.00 0.01 -0.01 -0.04 1.46 1.42 2da3A19 LYS 58 HD2 0.00 -0.09 -0.33 -0.04 1.69 1.24 2da3A19 LYS 58 HD3 -0.01 0.00 -0.28 -0.04 1.68 1.35 2da3A19 LYS 58 HE2 -0.00 -0.02 -0.10 -0.04 2.99 2.83 2da3A19 LYS 58 HE3 0.00 0.04 -0.07 -0.04 2.99 2.92 2da3A19 ARG 59 H 0.01 0.11 -0.13 -0.55 8.46 7.90 2da3A19 ARG 59 HA 0.03 0.06 0.38 -0.75 4.34 4.06 2da3A19 ARG 59 HB2 0.02 0.03 0.10 -0.04 1.90 2.01 2da3A19 ARG 59 HB3 0.02 -0.01 0.05 -0.04 1.80 1.83 2da3A19 ARG 59 HG2 0.02 0.05 -0.03 -0.04 1.67 1.67 2da3A19 ARG 59 HG3 0.04 -0.02 -0.13 -0.04 1.67 1.52 2da3A19 ARG 59 HD2 0.03 -0.04 0.05 -0.04 3.22 3.21 2da3A19 ARG 59 HD3 0.02 0.02 0.02 -0.04 3.22 3.24 2da3A19 VAL 60 H 0.03 0.08 -0.26 -0.55 8.24 7.54 2da3A19 VAL 60 HA 0.08 -0.00 0.35 -0.75 4.13 3.81 2da3A19 VAL 60 HB 0.01 0.13 0.02 -0.04 2.12 2.24 2da3A19 VAL 60 HG13 0.05 0.02 -0.08 -0.04 0.97 0.92 2da3A19 VAL 60 HG23 0.02 -0.02 0.08 -0.04 0.95 1.00 2da3A19 VAL 61 H 0.04 0.53 -0.39 -0.55 8.24 7.87 2da3A19 VAL 61 HA 0.10 0.03 0.47 -0.75 4.13 3.97 2da3A19 VAL 61 HB 0.00 0.15 0.11 -0.04 2.12 2.35 2da3A19 VAL 61 HG13 0.02 -0.03 -0.10 -0.04 0.97 0.81 2da3A19 VAL 61 HG23 -0.05 0.03 -0.15 -0.04 0.95 0.74 2da3A19 GLN 62 H 0.07 0.59 -0.02 -0.55 8.47 8.57 2da3A19 GLN 62 HA 0.01 0.05 0.48 -0.75 4.36 4.14 2da3A19 GLN 62 HB2 0.00 -0.03 0.04 -0.04 2.15 2.12 2da3A19 GLN 62 HB3 0.04 0.04 0.22 -0.04 2.02 2.29 2da3A19 GLN 62 HG2 0.06 0.01 -0.30 -0.04 2.40 2.13 2da3A19 GLN 62 HG3 0.03 -0.02 -0.07 -0.04 2.39 2.29 2da3A19 GLN 62 HE21 0.03 0.00 0.02 -0.04 6.97 6.98 2da3A19 GLN 62 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 2da3A19 VAL 63 H 0.12 0.76 0.10 -0.55 8.24 8.67 2da3A19 VAL 63 HA 0.10 0.01 0.43 -0.75 4.13 3.92 2da3A19 VAL 63 HB 0.11 0.08 0.07 -0.04 2.12 2.33 2da3A19 VAL 63 HG13 0.05 -0.02 -0.07 -0.04 0.97 0.89 2da3A19 VAL 63 HG23 0.06 -0.02 0.01 -0.04 0.95 0.95 2da3A19 TRP 64 H 0.33 0.41 -0.33 -0.55 7.97 7.84 2da3A19 TRP 64 HA -0.01 -0.03 0.31 -0.75 4.62 4.14 2da3A19 TRP 64 HB2 0.02 0.22 0.18 -0.04 3.23 3.61 2da3A19 TRP 64 HB3 0.13 0.14 0.05 -0.04 3.23 3.50 2da3A19 TRP 64 HD1 -0.07 -0.01 0.01 -0.04 7.22 7.11 2da3A19 TRP 64 HE1 -0.23 -0.03 -0.01 -0.04 10.20 9.88 2da3A19 TRP 64 HE3 -0.32 0.12 -0.38 -0.04 7.59 6.97 2da3A19 TRP 64 HZ2 -1.91 -0.03 -0.05 -0.04 7.44 5.42 2da3A19 TRP 64 HZ3 -1.03 0.09 -0.14 -0.04 7.13 6.01 2da3A19 TRP 64 HH2 -0.93 -0.02 -0.16 -0.04 7.19 6.04 2da3A19 PHE 65 H 0.55 0.31 -0.85 -0.55 8.34 7.79 2da3A19 PHE 65 HA 0.07 0.07 0.62 -0.75 4.62 4.62 2da3A19 PHE 65 HB2 0.18 0.26 0.21 -0.04 3.15 3.76 2da3A19 PHE 65 HB3 0.18 0.02 0.00 -0.04 3.06 3.22 2da3A19 PHE 65 HD2 0.37 0.12 0.01 -0.04 7.28 7.73 2da3A19 PHE 65 HE2 0.14 0.14 0.02 -0.04 7.38 7.63 2da3A19 PHE 65 HZ 0.18 -0.02 -0.07 -0.04 7.32 7.37 2da3A19 GLN 66 H 0.21 0.35 0.13 -0.55 8.47 8.61 2da3A19 GLN 66 HA 0.09 0.05 0.42 -0.75 4.36 4.17 2da3A19 GLN 66 HB2 0.05 -0.02 0.11 -0.04 2.15 2.24 2da3A19 GLN 66 HB3 0.09 0.03 0.16 -0.04 2.02 2.26 2da3A19 GLN 66 HG2 0.06 0.12 0.18 -0.04 2.40 2.72 2da3A19 GLN 66 HG3 0.01 0.01 -0.38 -0.04 2.39 2.00 2da3A19 GLN 66 HE21 0.06 0.02 -0.02 -0.04 6.97 6.98 2da3A19 GLN 66 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 2da3A19 ASN 67 H -0.05 0.59 -0.37 -0.55 8.53 8.16 2da3A19 ASN 67 HA -0.08 0.05 0.49 -0.75 4.76 4.47 2da3A19 ASN 67 HB2 -0.20 0.09 0.00 -0.04 2.88 2.74 2da3A19 ASN 67 HB3 -0.19 -0.02 -0.08 -0.04 2.79 2.47 2da3A19 ASN 67 HD21 -0.02 -0.03 -0.06 -0.04 7.03 6.89 2da3A19 ASN 67 HD22 -0.05 0.01 -0.02 -0.04 7.74 7.65 2da3A19 THR 68 H -0.43 0.36 -0.19 -0.55 8.28 7.48 2da3A19 THR 68 HA -0.45 0.00 0.41 -0.75 4.39 3.61 2da3A19 THR 68 HB -0.77 0.11 0.26 -0.04 4.32 3.87 2da3A19 THR 68 HG23 -0.97 -0.02 -0.08 -0.04 1.22 0.11 2da3A19 ARG 69 H -0.07 0.59 -0.04 -0.55 8.46 8.39 2da3A19 ARG 69 HA 0.11 0.02 0.36 -0.75 4.34 4.07 2da3A19 ARG 69 HB2 0.06 0.08 0.12 -0.04 1.90 2.13 2da3A19 ARG 69 HB3 0.06 -0.03 -0.03 -0.04 1.80 1.76 2da3A19 ARG 69 HG2 0.18 -0.06 0.06 -0.04 1.67 1.81 2da3A19 ARG 69 HG3 0.31 0.10 0.11 -0.04 1.67 2.15 2da3A19 ARG 69 HD2 0.07 -0.08 0.01 -0.04 3.22 3.17 2da3A19 ARG 69 HD3 0.07 0.07 0.02 -0.04 3.22 3.34 2da3A19 ALA 70 H -0.04 0.33 -0.39 -0.55 8.40 7.76 2da3A19 ALA 70 HA -0.01 -0.01 0.37 -0.75 4.34 3.93 2da3A19 ALA 70 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 2da3A19 ARG 71 H -0.10 0.45 -0.23 -0.55 8.46 8.03 2da3A19 ARG 71 HA -0.05 -0.01 0.47 -0.75 4.34 4.00 2da3A19 ARG 71 HB2 -0.15 0.13 0.22 -0.04 1.90 2.06 2da3A19 ARG 71 HB3 -0.09 -0.03 -0.00 -0.04 1.80 1.63 2da3A19 ARG 71 HG2 -0.07 -0.06 0.01 -0.04 1.67 1.52 2da3A19 ARG 71 HG3 -0.13 0.14 0.02 -0.04 1.67 1.66 2da3A19 ARG 71 HD2 -0.12 -0.01 -0.02 -0.04 3.22 3.04 2da3A19 ARG 71 HD3 -0.07 -0.02 -0.01 -0.04 3.22 3.09 2da3A19 GLU 72 H -0.07 0.67 0.02 -0.55 8.60 8.67 2da3A19 GLU 72 HA -0.02 0.01 0.36 -0.75 4.29 3.89 2da3A19 GLU 72 HB2 0.03 0.06 0.15 -0.04 2.09 2.29 2da3A19 GLU 72 HB3 0.04 -0.04 -0.04 -0.04 1.99 1.91 2da3A19 GLU 72 HG2 -0.07 -0.02 0.01 -0.04 2.34 2.22 2da3A19 GLU 72 HG3 0.07 -0.04 -0.05 -0.04 2.34 2.28 2da3A19 ARG 73 H -0.00 0.55 -0.21 -0.55 8.46 8.24 2da3A19 ARG 73 HA 0.00 -0.03 0.42 -0.75 4.34 3.99 2da3A19 ARG 73 HB2 0.00 -0.12 -0.03 -0.04 1.90 1.71 2da3A19 ARG 73 HB3 0.01 0.01 0.05 -0.04 1.80 1.83 2da3A19 ARG 73 HG2 -0.01 0.14 0.23 -0.04 1.67 1.99 2da3A19 ARG 73 HG3 -0.01 0.05 -0.05 -0.04 1.67 1.62 2da3A19 ARG 73 HD2 -0.00 -0.04 -0.00 -0.04 3.22 3.13 2da3A19 ARG 73 HD3 0.00 -0.07 -0.06 -0.04 3.22 3.05 2da3A19 LYS 74 H -0.02 0.35 -0.33 -0.55 8.42 7.87 2da3A19 LYS 74 HA -0.01 -0.15 0.39 -0.75 4.32 3.79 2da3A19 LYS 74 HB2 -0.02 0.16 0.21 -0.04 1.87 2.18 2da3A19 LYS 74 HB3 -0.02 0.17 0.13 -0.04 1.79 2.03 2da3A19 LYS 74 HG2 -0.01 -0.07 0.00 -0.04 1.46 1.33 2da3A19 LYS 74 HG3 -0.02 -0.05 0.05 -0.04 1.46 1.40 2da3A19 LYS 74 HD2 -0.02 0.00 0.00 -0.04 1.69 1.63 2da3A19 LYS 74 HD3 -0.02 0.02 -0.06 -0.04 1.68 1.58 2da3A19 LYS 74 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 2da3A19 LYS 74 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2da3A19 SER 75 H -0.01 0.03 0.19 -0.55 8.46 8.13 2da3A19 SER 75 HA -0.01 -0.07 0.39 -0.75 4.49 4.05 2da3A19 SER 75 HB2 -0.01 -0.03 0.20 -0.04 3.95 4.07 2da3A19 SER 75 HB3 -0.01 -0.08 0.02 -0.04 3.93 3.83 2da3A19 GLY 76 H -0.00 -0.05 -0.14 -0.55 8.43 7.69 2da3A19 GLY 76 HA2 -0.00 0.08 0.62 -0.51 4.01 4.19 2da3A19 GLY 76 HA3 -0.00 0.27 0.34 -0.51 4.01 4.11 2da3A19 PRO 77 HA 0.00 0.04 0.41 -0.51 4.44 4.39 2da3A19 PRO 77 HB2 0.01 0.01 0.08 -0.04 2.28 2.33 2da3A19 PRO 77 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 2da3A19 PRO 77 HG2 0.01 0.00 0.05 -0.04 2.03 2.05 2da3A19 PRO 77 HG3 0.01 0.04 0.01 -0.04 2.03 2.05 2da3A19 PRO 77 HD2 0.00 0.43 0.30 -0.04 3.68 4.37 2da3A19 PRO 77 HD3 0.00 0.14 0.17 -0.04 3.65 3.92 2da3A19 SER 78 H -0.00 0.07 -0.72 -0.55 8.46 7.26 2da3A19 SER 78 HA 0.00 0.12 0.48 -0.75 4.49 4.34 2da3A19 SER 78 HB2 -0.00 0.01 -0.03 -0.04 3.95 3.89 2da3A19 SER 78 HB3 -0.00 0.10 -0.02 -0.04 3.93 3.97 2da3A19 SER 79 H -0.00 0.12 -0.04 -0.55 8.46 7.99 2da3A19 SER 79 HA -0.00 -0.00 0.33 -0.75 4.49 4.06 2da3A19 SER 79 HB2 -0.00 0.01 0.00 -0.04 3.95 3.92 2da3A19 SER 79 HB3 -0.00 -0.06 0.11 -0.04 3.93 3.93 2da3A19 GLY 80 H 0.00 0.06 -0.52 -0.55 8.43 7.42 2da3A19 GLY 80 HA2 0.00 0.12 0.04 -0.51 4.01 3.67 2da3A19 GLY 80 HA3 0.00 0.20 0.68 -0.51 4.01 4.38