============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 6 1.000 -12.307 -6.620 3.591 -99.200 -91.000 TRP 22 1.040 5.150 18.116 -5.428 -99.200 -91.000 TRP6 22 1.020 2.764 17.956 -5.688 -99.200 -91.000 TRP 26 1.040 7.330 3.620 -0.748 -99.200 -91.000 TRP6 26 1.020 8.290 2.201 -2.416 -99.200 -91.000 TYR 28 0.840 -0.343 -5.144 -3.654 -99.200 -91.000 HIS 36 0.900 2.943 2.593 -7.670 -99.200 -91.000 PHE 38 1.000 0.981 7.598 -3.330 -99.200 -91.000 TYR 40 0.840 -0.431 11.976 1.049 -99.200 -91.000 PHE 50 1.000 0.097 0.608 2.614 -99.200 -91.000 HIS 51 0.900 3.297 4.931 7.367 -99.200 -91.000 HIS 65 0.900 5.727 -14.148 -7.506 -99.200 -91.000 HIS 66 0.900 4.483 -21.656 -9.683 -99.200 -91.000 HIS 67 0.900 -1.399 -16.723 -2.863 -99.200 -91.000 HIS 68 0.900 -7.020 -18.695 -8.821 -99.200 -91.000 HIS 69 0.900 -3.868 -13.022 -5.497 -99.200 -91.000 HIS 70 0.900 -13.205 -15.653 -5.653 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddiA9 GLU 1 HA -0.11 0.10 0.03 -0.75 4.29 3.55 2ddiA9 GLU 1 HB2 -0.55 -0.04 -0.13 -0.04 2.09 1.34 2ddiA9 GLU 1 HB3 -0.03 -0.11 0.07 -0.04 1.99 1.87 2ddiA9 GLU 1 HG2 0.29 -0.02 0.03 -0.04 2.34 2.60 2ddiA9 GLU 1 HG3 0.13 0.17 -0.01 -0.04 2.34 2.59 2ddiA9 ALA 2 H -0.21 0.12 0.05 -0.55 8.40 7.82 2ddiA9 ALA 2 HA -0.05 0.03 0.80 -0.75 4.34 4.37 2ddiA9 ALA 2 HB3 -0.04 -0.01 0.08 -0.04 1.41 1.39 2ddiA9 GLU 3 H -0.02 0.03 0.14 -0.55 8.60 8.21 2ddiA9 GLU 3 HA -0.06 0.20 0.88 -0.75 4.29 4.55 2ddiA9 GLU 3 HB2 -0.09 -0.00 -0.04 -0.04 2.09 1.92 2ddiA9 GLU 3 HB3 -0.12 -0.14 -0.00 -0.04 1.99 1.69 2ddiA9 GLU 3 HG2 -1.30 0.05 -0.20 -0.04 2.34 0.85 2ddiA9 GLU 3 HG3 -0.37 0.12 -0.85 -0.04 2.34 1.20 2ddiA9 ALA 4 H 0.07 0.08 0.16 -0.55 8.40 8.16 2ddiA9 ALA 4 HA 0.23 0.20 0.80 -0.75 4.34 4.81 2ddiA9 ALA 4 HB3 0.13 0.00 0.09 -0.04 1.41 1.59 2ddiA9 GLU 5 H 0.19 0.15 0.13 -0.55 8.60 8.52 2ddiA9 GLU 5 HA 0.03 0.13 0.39 -0.75 4.29 4.08 2ddiA9 GLU 5 HB2 0.11 -0.02 0.06 -0.04 2.09 2.20 2ddiA9 GLU 5 HB3 0.05 0.03 0.06 -0.04 1.99 2.09 2ddiA9 GLU 5 HG2 0.07 0.02 0.04 -0.04 2.34 2.43 2ddiA9 GLU 5 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 2ddiA9 PHE 6 H 0.21 -0.02 -0.40 -0.55 8.34 7.57 2ddiA9 PHE 6 HA 0.01 0.07 0.51 -0.75 4.62 4.45 2ddiA9 PHE 6 HB2 0.01 -0.01 0.07 -0.04 3.15 3.19 2ddiA9 PHE 6 HB3 0.00 -0.04 0.12 -0.04 3.06 3.11 2ddiA9 PHE 6 HD2 -0.00 -0.03 -0.04 -0.04 7.28 7.16 2ddiA9 PHE 6 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.29 2ddiA9 PHE 6 HZ 0.00 0.00 -0.03 -0.04 7.32 7.25 2ddiA9 THR 7 H -0.25 0.26 0.23 -0.55 8.28 7.97 2ddiA9 THR 7 HA -0.06 0.09 0.52 -0.75 4.39 4.19 2ddiA9 THR 7 HB -0.15 -0.06 0.21 -0.04 4.32 4.28 2ddiA9 THR 7 HG23 -0.05 0.01 -0.07 -0.04 1.22 1.07 2ddiA9 ASP 8 H -0.02 0.27 0.19 -0.55 8.40 8.29 2ddiA9 ASP 8 HA -0.11 0.11 0.58 -0.75 4.63 4.46 2ddiA9 ASP 8 HB2 0.19 0.10 0.11 -0.04 2.71 3.08 2ddiA9 ASP 8 HB3 0.03 0.01 0.11 -0.04 2.70 2.80 2ddiA9 ALA 9 H 0.01 0.17 0.14 -0.55 8.40 8.17 2ddiA9 ALA 9 HA -0.02 0.09 0.35 -0.75 4.34 4.01 2ddiA9 ALA 9 HB3 0.01 0.00 -0.04 -0.04 1.41 1.35 2ddiA9 CYS 10 H 0.05 0.03 -0.44 -0.55 8.50 7.59 2ddiA9 CYS 10 HA 0.19 0.05 0.20 -0.75 4.58 4.27 2ddiA9 CYS 10 HB2 -0.05 -0.01 0.03 -0.04 2.97 2.89 2ddiA9 CYS 10 HB3 0.01 -0.03 -0.01 -0.04 2.97 2.90 2ddiA9 VAL 11 H 0.03 0.34 -0.48 -0.55 8.24 7.57 2ddiA9 VAL 11 HA 0.13 0.02 0.51 -0.75 4.13 4.04 2ddiA9 VAL 11 HB 0.00 0.10 -0.00 -0.04 2.12 2.18 2ddiA9 VAL 11 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.89 2ddiA9 VAL 11 HG23 0.02 -0.02 -0.00 -0.04 0.95 0.91 2ddiA9 LEU 12 H 0.03 0.30 -0.21 -0.55 8.37 7.93 2ddiA9 LEU 12 HA -0.00 0.00 0.42 -0.75 4.35 4.02 2ddiA9 LEU 12 HB2 -0.02 -0.07 0.08 -0.04 1.64 1.59 2ddiA9 LEU 12 HB3 -0.01 0.02 0.20 -0.04 1.64 1.81 2ddiA9 LEU 12 HG -0.02 0.12 -0.12 -0.04 1.64 1.58 2ddiA9 LEU 12 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.88 2ddiA9 LEU 12 HD23 -0.02 -0.06 0.04 -0.04 0.89 0.80 2ddiA9 PRO 13 HA -0.04 0.09 0.47 -0.51 4.44 4.45 2ddiA9 PRO 13 HB2 -0.03 0.01 0.00 -0.04 2.28 2.23 2ddiA9 PRO 13 HB3 -0.03 0.00 0.14 -0.04 2.02 2.09 2ddiA9 PRO 13 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.06 2ddiA9 PRO 13 HG3 -0.01 0.05 0.13 -0.04 2.03 2.16 2ddiA9 PRO 13 HD2 -0.01 0.01 0.23 -0.04 3.68 3.87 2ddiA9 PRO 13 HD3 -0.00 0.24 0.30 -0.04 3.65 4.15 2ddiA9 ALA 14 H -0.16 0.07 0.17 -0.55 8.40 7.93 2ddiA9 ALA 14 HA -0.18 0.09 0.61 -0.75 4.34 4.10 2ddiA9 ALA 14 HB3 -0.86 0.02 0.05 -0.04 1.41 0.58 2ddiA9 VAL 15 H 0.02 0.31 0.25 -0.55 8.24 8.27 2ddiA9 VAL 15 HA 0.08 0.15 0.74 -0.75 4.13 4.34 2ddiA9 VAL 15 HB 0.09 -0.17 0.09 -0.04 2.12 2.08 2ddiA9 VAL 15 HG13 0.10 0.04 -0.06 -0.04 0.97 1.01 2ddiA9 VAL 15 HG23 0.02 0.04 -0.20 -0.04 0.95 0.77 2ddiA9 GLN 16 H 0.18 0.11 0.18 -0.55 8.47 8.39 2ddiA9 GLN 16 HA 0.48 0.13 0.79 -0.75 4.36 5.01 2ddiA9 GLN 16 HB2 0.19 0.07 0.03 -0.04 2.15 2.40 2ddiA9 GLN 16 HB3 0.25 -0.01 -0.02 -0.04 2.02 2.20 2ddiA9 GLN 16 HG2 0.34 0.06 -0.06 -0.04 2.40 2.71 2ddiA9 GLN 16 HG3 0.14 -0.08 0.04 -0.04 2.39 2.44 2ddiA9 GLN 16 HE21 -0.06 0.04 -0.08 -0.04 6.97 6.83 2ddiA9 GLN 16 HE22 -0.29 -0.06 -0.05 -0.04 7.69 7.26 2ddiA9 GLY 17 H 0.15 -0.12 0.05 -0.55 8.43 7.97 2ddiA9 GLY 17 HA2 0.08 0.01 0.30 -0.51 4.01 3.90 2ddiA9 GLY 17 HA3 0.04 0.07 0.50 -0.51 4.01 4.11 2ddiA9 PRO 18 HA 0.06 0.13 0.39 -0.51 4.44 4.51 2ddiA9 PRO 18 HB2 0.00 0.04 0.07 -0.04 2.28 2.35 2ddiA9 PRO 18 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 2ddiA9 PRO 18 HG2 -0.02 0.03 -0.01 -0.04 2.03 1.99 2ddiA9 PRO 18 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 2ddiA9 PRO 18 HD2 0.01 0.02 0.21 -0.04 3.68 3.88 2ddiA9 PRO 18 HD3 0.03 0.11 0.16 -0.04 3.65 3.92 2ddiA9 CYS 19 H -0.03 -0.00 -0.50 -0.55 8.50 7.41 2ddiA9 CYS 19 HA -0.16 0.03 0.38 -0.75 4.58 4.07 2ddiA9 CYS 19 HB2 -0.25 0.11 0.07 -0.04 2.97 2.87 2ddiA9 CYS 19 HB3 -0.36 -0.17 0.27 -0.04 2.97 2.67 2ddiA9 ARG 20 H -0.46 0.04 0.21 -0.55 8.46 7.69 2ddiA9 ARG 20 HA -1.15 0.20 0.52 -0.75 4.34 3.15 2ddiA9 ARG 20 HB2 -0.24 -0.05 0.04 -0.04 1.90 1.61 2ddiA9 ARG 20 HB3 -0.24 -0.02 0.16 -0.04 1.80 1.65 2ddiA9 ARG 20 HG2 0.04 -0.05 0.05 -0.04 1.67 1.66 2ddiA9 ARG 20 HG3 0.03 0.24 0.09 -0.04 1.67 1.99 2ddiA9 ARG 20 HD2 -0.05 -0.07 -0.03 -0.04 3.22 3.03 2ddiA9 ARG 20 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 2ddiA9 GLY 21 H -0.87 0.09 0.20 -0.55 8.43 7.30 2ddiA9 GLY 21 HA2 -0.64 0.16 0.79 -0.51 4.01 3.81 2ddiA9 GLY 21 HA3 -0.43 0.02 0.30 -0.51 4.01 3.40 2ddiA9 TRP 22 H -0.15 0.17 0.06 -0.55 7.97 7.50 2ddiA9 TRP 22 HA -0.07 0.39 0.94 -0.75 4.62 5.13 2ddiA9 TRP 22 HB2 -0.03 -0.03 0.09 -0.04 3.23 3.22 2ddiA9 TRP 22 HB3 -0.04 -0.00 -0.06 -0.04 3.23 3.09 2ddiA9 TRP 22 HD1 -0.02 -0.03 -0.05 -0.04 7.22 7.07 2ddiA9 TRP 22 HE1 -0.02 -0.01 -0.06 -0.04 10.20 10.07 2ddiA9 TRP 22 HE3 -0.06 0.14 -0.24 -0.04 7.59 7.39 2ddiA9 TRP 22 HZ2 -0.02 -0.02 -0.03 -0.04 7.44 7.33 2ddiA9 TRP 22 HZ3 -0.04 0.02 -0.30 -0.04 7.13 6.77 2ddiA9 TRP 22 HH2 -0.02 0.13 -0.09 -0.04 7.19 7.17 2ddiA9 GLU 23 H 0.12 0.77 0.24 -0.55 8.60 9.19 2ddiA9 GLU 23 HA 0.07 0.12 0.67 -0.75 4.29 4.40 2ddiA9 GLU 23 HB2 0.03 -0.02 -0.11 -0.04 2.09 1.96 2ddiA9 GLU 23 HB3 0.06 -0.08 -0.18 -0.04 1.99 1.75 2ddiA9 GLU 23 HG2 0.27 -0.06 -0.13 -0.04 2.34 2.37 2ddiA9 GLU 23 HG3 0.19 0.05 -0.37 -0.04 2.34 2.16 2ddiA9 PRO 24 HA -0.13 0.21 0.74 -0.51 4.44 4.75 2ddiA9 PRO 24 HB2 -0.01 0.01 0.02 -0.04 2.28 2.27 2ddiA9 PRO 24 HB3 -0.02 -0.00 0.09 -0.04 2.02 2.05 2ddiA9 PRO 24 HG2 0.08 0.02 0.16 -0.04 2.03 2.25 2ddiA9 PRO 24 HG3 0.06 0.01 0.10 -0.04 2.03 2.16 2ddiA9 PRO 24 HD2 0.07 0.05 0.26 -0.04 3.68 4.02 2ddiA9 PRO 24 HD3 0.07 0.24 0.18 -0.04 3.65 4.09 2ddiA9 ARG 25 H -0.46 0.59 0.36 -0.55 8.46 8.39 2ddiA9 ARG 25 HA 0.06 0.22 0.76 -0.75 4.34 4.62 2ddiA9 ARG 25 HB2 -1.09 -0.01 -0.04 -0.04 1.90 0.72 2ddiA9 ARG 25 HB3 -0.17 -0.03 0.15 -0.04 1.80 1.72 2ddiA9 ARG 25 HG2 -0.04 -0.02 -0.53 -0.04 1.67 1.04 2ddiA9 ARG 25 HG3 -0.48 -0.05 -0.12 -0.04 1.67 0.98 2ddiA9 ARG 25 HD2 -0.13 0.02 -0.14 -0.04 3.22 2.93 2ddiA9 ARG 25 HD3 0.04 0.15 0.07 -0.04 3.22 3.44 2ddiA9 TRP 26 H 0.34 0.45 0.22 -0.55 7.97 8.44 2ddiA9 TRP 26 HA 0.23 0.27 0.84 -0.75 4.62 5.20 2ddiA9 TRP 26 HB2 0.19 -0.14 -0.28 -0.04 3.23 2.96 2ddiA9 TRP 26 HB3 0.13 0.02 -0.26 -0.04 3.23 3.09 2ddiA9 TRP 26 HD1 0.07 0.12 -0.65 -0.04 7.22 6.72 2ddiA9 TRP 26 HE1 0.05 0.07 -0.17 -0.04 10.20 10.11 2ddiA9 TRP 26 HE3 0.04 0.04 -0.44 -0.04 7.59 7.18 2ddiA9 TRP 26 HZ2 0.05 0.01 -0.04 -0.04 7.44 7.42 2ddiA9 TRP 26 HZ3 0.05 0.25 -0.19 -0.04 7.13 7.20 2ddiA9 TRP 26 HH2 0.05 0.04 -0.02 -0.04 7.19 7.21 2ddiA9 ALA 27 H 0.05 0.74 0.22 -0.55 8.40 8.86 2ddiA9 ALA 27 HA 0.32 0.01 0.53 -0.75 4.34 4.45 2ddiA9 ALA 27 HB3 -0.39 0.08 -0.05 -0.04 1.41 1.00 2ddiA9 TYR 28 H 0.26 0.12 0.06 -0.55 8.29 8.18 2ddiA9 TYR 28 HA -0.01 -0.01 0.41 -0.75 4.56 4.20 2ddiA9 TYR 28 HB2 -0.07 -0.05 0.01 -0.04 3.06 2.90 2ddiA9 TYR 28 HB3 0.03 0.13 0.13 -0.04 2.98 3.23 2ddiA9 TYR 28 HD2 -0.02 0.11 -0.28 -0.04 7.15 6.92 2ddiA9 TYR 28 HE2 0.03 0.06 -0.14 -0.04 6.85 6.76 2ddiA9 SER 29 H -0.52 0.50 0.04 -0.55 8.46 7.94 2ddiA9 SER 29 HA 0.01 0.29 0.68 -0.75 4.49 4.71 2ddiA9 SER 29 HB2 0.05 0.17 0.20 -0.04 3.95 4.33 2ddiA9 SER 29 HB3 0.02 -0.14 0.06 -0.04 3.93 3.82 2ddiA9 PRO 30 HA 0.16 0.12 0.45 -0.51 4.44 4.67 2ddiA9 PRO 30 HB2 0.11 0.05 0.02 -0.04 2.28 2.41 2ddiA9 PRO 30 HB3 0.28 0.05 0.06 -0.04 2.02 2.36 2ddiA9 PRO 30 HG2 0.06 -0.05 0.13 -0.04 2.03 2.13 2ddiA9 PRO 30 HG3 0.11 0.09 0.15 -0.04 2.03 2.34 2ddiA9 PRO 30 HD2 0.07 0.12 0.20 -0.04 3.68 4.03 2ddiA9 PRO 30 HD3 0.25 0.38 0.06 -0.04 3.65 4.29 2ddiA9 LEU 31 H 0.01 0.20 -0.07 -0.55 8.37 7.96 2ddiA9 LEU 31 HA -0.02 0.11 0.43 -0.75 4.35 4.11 2ddiA9 LEU 31 HB2 -0.01 -0.01 0.05 -0.04 1.64 1.63 2ddiA9 LEU 31 HB3 -0.02 0.02 0.03 -0.04 1.64 1.63 2ddiA9 LEU 31 HG 0.00 -0.02 0.03 -0.04 1.64 1.62 2ddiA9 LEU 31 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 2ddiA9 LEU 31 HD23 -0.01 0.01 0.03 -0.04 0.89 0.87 2ddiA9 LEU 32 H -0.07 0.13 -0.63 -0.55 8.37 7.25 2ddiA9 LEU 32 HA -0.05 0.13 0.73 -0.75 4.35 4.41 2ddiA9 LEU 32 HB2 -0.06 0.08 0.10 -0.04 1.64 1.72 2ddiA9 LEU 32 HB3 -0.04 0.00 0.06 -0.04 1.64 1.62 2ddiA9 LEU 32 HG -0.04 -0.07 -0.18 -0.04 1.64 1.31 2ddiA9 LEU 32 HD13 -0.02 -0.00 -0.04 -0.04 0.93 0.83 2ddiA9 LEU 32 HD23 -0.04 0.01 0.02 -0.04 0.89 0.83 2ddiA9 GLN 33 H -0.09 0.15 -0.31 -0.55 8.47 7.67 2ddiA9 GLN 33 HA -0.01 0.02 0.38 -0.75 4.36 4.00 2ddiA9 GLN 33 HB2 -0.01 0.02 -0.07 -0.04 2.15 2.05 2ddiA9 GLN 33 HB3 -0.02 0.07 -0.00 -0.04 2.02 2.03 2ddiA9 GLN 33 HG2 0.18 0.00 0.19 -0.04 2.40 2.73 2ddiA9 GLN 33 HG3 0.07 -0.00 0.07 -0.04 2.39 2.49 2ddiA9 GLN 33 HE21 0.09 0.06 0.13 -0.04 6.97 7.21 2ddiA9 GLN 33 HE22 0.14 -0.08 0.04 -0.04 7.69 7.75 2ddiA9 GLN 34 H -0.41 0.39 -0.21 -0.55 8.47 7.68 2ddiA9 GLN 34 HA -0.24 0.12 0.62 -0.75 4.36 4.10 2ddiA9 GLN 34 HB2 -0.04 0.12 -0.43 -0.04 2.15 1.77 2ddiA9 GLN 34 HB3 -0.04 0.02 -0.14 -0.04 2.02 1.82 2ddiA9 GLN 34 HG2 0.04 -0.06 0.12 -0.04 2.40 2.46 2ddiA9 GLN 34 HG3 0.05 0.04 0.15 -0.04 2.39 2.58 2ddiA9 GLN 34 HE21 0.06 -0.01 0.03 -0.04 6.97 7.01 2ddiA9 GLN 34 HE22 0.04 -0.06 0.00 -0.04 7.69 7.64 2ddiA9 CYS 35 H 0.01 0.13 0.11 -0.55 8.50 8.21 2ddiA9 CYS 35 HA -0.04 0.22 0.73 -0.75 4.58 4.74 2ddiA9 CYS 35 HB2 0.17 -0.03 -0.01 -0.04 2.97 3.06 2ddiA9 CYS 35 HB3 0.38 -0.00 -0.22 -0.04 2.97 3.09 2ddiA9 HIS 36 H -0.18 0.68 0.33 -0.55 8.41 8.70 2ddiA9 HIS 36 HA 0.13 0.11 0.80 -0.75 4.63 4.92 2ddiA9 HIS 36 HB2 -0.09 0.03 0.11 -0.04 3.26 3.27 2ddiA9 HIS 36 HB3 -0.01 -0.01 -0.10 -0.04 3.20 3.04 2ddiA9 HIS 36 HD2 -0.06 -0.01 -0.03 -0.04 6.97 6.84 2ddiA9 HIS 36 HE1 -0.13 -0.08 -0.08 -0.04 7.75 7.41 2ddiA9 PRO 37 HA -1.41 0.19 0.71 -0.51 4.44 3.43 2ddiA9 PRO 37 HB2 -0.50 0.02 -0.01 -0.04 2.28 1.76 2ddiA9 PRO 37 HB3 -1.39 -0.00 0.06 -0.04 2.02 0.65 2ddiA9 PRO 37 HG2 -0.32 0.03 0.03 -0.04 2.03 1.74 2ddiA9 PRO 37 HG3 -0.72 -0.01 0.05 -0.04 2.03 1.31 2ddiA9 PRO 37 HD2 -0.20 0.11 0.20 -0.04 3.68 3.75 2ddiA9 PRO 37 HD3 -0.45 0.11 0.21 -0.04 3.65 3.48 2ddiA9 PHE 38 H -0.31 0.61 0.35 -0.55 8.34 8.43 2ddiA9 PHE 38 HA -0.09 0.06 0.37 -0.75 4.62 4.21 2ddiA9 PHE 38 HB2 0.01 -0.05 0.08 -0.04 3.15 3.15 2ddiA9 PHE 38 HB3 0.06 0.13 -0.24 -0.04 3.06 2.97 2ddiA9 PHE 38 HD2 -0.04 0.04 -0.40 -0.04 7.28 6.84 2ddiA9 PHE 38 HE2 0.04 0.11 -0.25 -0.04 7.38 7.23 2ddiA9 PHE 38 HZ -0.18 0.02 -0.01 -0.04 7.32 7.11 2ddiA9 VAL 39 H 0.09 0.17 0.12 -0.55 8.24 8.07 2ddiA9 VAL 39 HA -0.10 0.12 0.73 -0.75 4.13 4.12 2ddiA9 VAL 39 HB -0.17 -0.03 0.11 -0.04 2.12 1.99 2ddiA9 VAL 39 HG13 -0.35 0.00 -0.14 -0.04 0.97 0.44 2ddiA9 VAL 39 HG23 -0.20 -0.00 -0.07 -0.04 0.95 0.64 2ddiA9 TYR 40 H 0.04 0.53 0.32 -0.55 8.29 8.63 2ddiA9 TYR 40 HA 0.11 0.13 0.82 -0.75 4.56 4.87 2ddiA9 TYR 40 HB2 -0.52 0.04 -0.08 -0.04 3.06 2.46 2ddiA9 TYR 40 HB3 -0.36 0.15 0.04 -0.04 2.98 2.78 2ddiA9 TYR 40 HD2 0.05 0.11 0.02 -0.04 7.15 7.29 2ddiA9 TYR 40 HE2 0.03 0.08 -0.17 -0.04 6.85 6.75 2ddiA9 GLY 41 H -0.81 0.44 0.27 -0.55 8.43 7.79 2ddiA9 GLY 41 HA2 -0.20 0.29 0.92 -0.51 4.01 4.51 2ddiA9 GLY 41 HA3 -0.25 -0.01 0.35 -0.51 4.01 3.59 2ddiA9 GLY 42 H -1.99 0.18 0.06 -0.55 8.43 6.13 2ddiA9 GLY 42 HA2 -0.06 0.03 0.35 -0.51 4.01 3.82 2ddiA9 GLY 42 HA3 -0.16 0.11 0.64 -0.51 4.01 4.08 2ddiA9 CYS 43 H -0.29 0.05 -0.66 -0.55 8.50 7.05 2ddiA9 CYS 43 HA -0.03 0.11 0.49 -0.75 4.58 4.40 2ddiA9 CYS 43 HB2 -0.03 -0.10 0.20 -0.04 2.97 3.00 2ddiA9 CYS 43 HB3 -0.07 0.04 0.08 -0.04 2.97 2.98 2ddiA9 GLU 44 H 0.03 0.05 0.11 -0.55 8.60 8.24 2ddiA9 GLU 44 HA 0.09 0.05 0.39 -0.75 4.29 4.06 2ddiA9 GLU 44 HB2 0.05 -0.08 0.07 -0.04 2.09 2.10 2ddiA9 GLU 44 HB3 0.06 0.05 -0.01 -0.04 1.99 2.05 2ddiA9 GLU 44 HG2 0.03 0.03 0.05 -0.04 2.34 2.41 2ddiA9 GLU 44 HG3 0.03 0.04 0.10 -0.04 2.34 2.47 2ddiA9 GLY 45 H 0.12 0.33 0.23 -0.55 8.43 8.56 2ddiA9 GLY 45 HA2 0.16 -0.05 0.32 -0.51 4.01 3.92 2ddiA9 GLY 45 HA3 0.26 0.19 0.28 -0.51 4.01 4.23 2ddiA9 ASN 46 H 0.04 0.11 0.15 -0.55 8.53 8.29 2ddiA9 ASN 46 HA -0.00 0.16 0.71 -0.75 4.76 4.88 2ddiA9 ASN 46 HB2 -0.04 0.09 0.02 -0.04 2.88 2.92 2ddiA9 ASN 46 HB3 -0.02 -0.10 0.16 -0.04 2.79 2.79 2ddiA9 ASN 46 HD21 -0.03 0.55 0.03 -0.04 7.03 7.54 2ddiA9 ASN 46 HD22 -0.01 -0.07 -0.11 -0.04 7.74 7.51 2ddiA9 GLY 47 H -0.04 0.15 0.15 -0.55 8.43 8.14 2ddiA9 GLY 47 HA2 -0.10 0.13 0.27 -0.51 4.01 3.80 2ddiA9 GLY 47 HA3 -0.06 -0.01 0.33 -0.51 4.01 3.77 2ddiA9 ASN 48 H -0.07 0.06 -0.47 -0.55 8.53 7.50 2ddiA9 ASN 48 HA 0.00 0.01 0.53 -0.75 4.76 4.55 2ddiA9 ASN 48 HB2 0.02 0.21 -0.03 -0.04 2.88 3.05 2ddiA9 ASN 48 HB3 -0.06 0.01 0.02 -0.04 2.79 2.71 2ddiA9 ASN 48 HD21 0.03 0.69 0.00 -0.04 7.03 7.71 2ddiA9 ASN 48 HD22 0.12 0.37 0.13 -0.04 7.74 8.32 2ddiA9 ASN 49 H -0.60 0.54 -0.11 -0.55 8.53 7.81 2ddiA9 ASN 49 HA 0.07 0.16 0.70 -0.75 4.76 4.94 2ddiA9 ASN 49 HB2 -0.16 0.11 -0.24 -0.04 2.88 2.55 2ddiA9 ASN 49 HB3 -0.31 -0.02 0.03 -0.04 2.79 2.44 2ddiA9 ASN 49 HD21 -0.65 0.03 -0.04 -0.04 7.03 6.33 2ddiA9 ASN 49 HD22 -2.23 -0.07 -0.05 -0.04 7.74 5.34 2ddiA9 PHE 50 H 0.17 0.69 0.29 -0.55 8.34 8.94 2ddiA9 PHE 50 HA -0.27 0.18 0.82 -0.75 4.62 4.60 2ddiA9 PHE 50 HB2 0.21 0.05 -0.10 -0.04 3.15 3.28 2ddiA9 PHE 50 HB3 0.07 -0.16 -0.05 -0.04 3.06 2.88 2ddiA9 PHE 50 HD2 0.07 0.01 -0.21 -0.04 7.28 7.10 2ddiA9 PHE 50 HE2 0.03 -0.02 -0.03 -0.04 7.38 7.33 2ddiA9 PHE 50 HZ 0.00 -0.03 -0.03 -0.04 7.32 7.22 2ddiA9 HIS 51 H 0.10 0.10 0.15 -0.55 8.41 8.22 2ddiA9 HIS 51 HA 0.14 0.21 0.43 -0.75 4.63 4.66 2ddiA9 HIS 51 HB2 0.07 -0.08 0.02 -0.04 3.26 3.23 2ddiA9 HIS 51 HB3 0.07 0.05 0.10 -0.04 3.20 3.38 2ddiA9 HIS 51 HD2 0.14 -0.07 0.07 -0.04 6.97 7.06 2ddiA9 HIS 51 HE1 0.00 0.03 -0.01 -0.04 7.75 7.72 2ddiA9 SER 52 H 0.16 0.11 -0.07 -0.55 8.46 8.12 2ddiA9 SER 52 HA -0.36 0.24 0.54 -0.75 4.49 4.16 2ddiA9 SER 52 HB2 -0.23 -0.15 0.05 -0.04 3.95 3.57 2ddiA9 SER 52 HB3 -0.04 0.28 -0.13 -0.04 3.93 4.00 2ddiA9 ARG 53 H -1.13 0.22 0.08 -0.55 8.46 7.07 2ddiA9 ARG 53 HA -1.22 0.15 0.40 -0.75 4.34 2.92 2ddiA9 ARG 53 HB2 -2.02 0.08 0.05 -0.04 1.90 -0.02 2ddiA9 ARG 53 HB3 -0.67 -0.06 0.11 -0.04 1.80 1.14 2ddiA9 ARG 53 HG2 -0.31 0.05 -0.03 -0.04 1.67 1.34 2ddiA9 ARG 53 HG3 -0.31 -0.01 -0.23 -0.04 1.67 1.08 2ddiA9 ARG 53 HD2 -0.24 -0.10 -0.01 -0.04 3.22 2.83 2ddiA9 ARG 53 HD3 0.00 0.10 -0.05 -0.04 3.22 3.23 2ddiA9 GLU 54 H -0.36 0.06 -0.10 -0.55 8.60 7.66 2ddiA9 GLU 54 HA -0.14 0.15 0.35 -0.75 4.29 3.90 2ddiA9 GLU 54 HB2 -0.13 0.10 0.09 -0.04 2.09 2.11 2ddiA9 GLU 54 HB3 -0.15 -0.07 0.10 -0.04 1.99 1.82 2ddiA9 GLU 54 HG2 -0.05 0.05 -0.17 -0.04 2.34 2.12 2ddiA9 GLU 54 HG3 -0.06 0.08 -0.01 -0.04 2.34 2.31 2ddiA9 SER 55 H -0.06 0.10 -0.13 -0.55 8.46 7.82 2ddiA9 SER 55 HA 0.01 0.11 0.15 -0.75 4.49 4.01 2ddiA9 SER 55 HB2 0.32 0.10 0.04 -0.04 3.95 4.37 2ddiA9 SER 55 HB3 0.15 0.05 0.06 -0.04 3.93 4.15 2ddiA9 CYS 56 H -0.15 0.23 -0.67 -0.55 8.50 7.36 2ddiA9 CYS 56 HA -1.39 0.06 0.57 -0.75 4.58 3.08 2ddiA9 CYS 56 HB2 0.03 0.06 -0.02 -0.04 2.97 3.00 2ddiA9 CYS 56 HB3 -0.09 0.17 0.02 -0.04 2.97 3.03 2ddiA9 GLU 57 H -0.15 0.51 0.03 -0.55 8.60 8.44 2ddiA9 GLU 57 HA 0.00 0.17 0.54 -0.75 4.29 4.25 2ddiA9 GLU 57 HB2 -0.07 0.01 0.11 -0.04 2.09 2.09 2ddiA9 GLU 57 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.92 2ddiA9 GLU 57 HG2 0.08 0.06 0.07 -0.04 2.34 2.50 2ddiA9 GLU 57 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 2ddiA9 ASP 58 H -0.11 0.51 -0.21 -0.55 8.40 8.05 2ddiA9 ASP 58 HA -0.05 0.04 0.38 -0.75 4.63 4.24 2ddiA9 ASP 58 HB2 -0.04 -0.06 -0.05 -0.04 2.71 2.51 2ddiA9 ASP 58 HB3 -0.04 0.01 0.02 -0.04 2.70 2.65 2ddiA9 ALA 59 H -0.22 0.30 -0.32 -0.55 8.40 7.62 2ddiA9 ALA 59 HA -0.03 -0.01 0.34 -0.75 4.34 3.89 2ddiA9 ALA 59 HB3 -0.21 -0.01 0.11 -0.04 1.41 1.26 2ddiA9 CYS 60 H -0.23 0.42 -0.26 -0.55 8.50 7.88 2ddiA9 CYS 60 HA -0.19 0.19 0.72 -0.75 4.58 4.55 2ddiA9 CYS 60 HB2 -0.72 -0.04 0.06 -0.04 2.97 2.23 2ddiA9 CYS 60 HB3 -0.90 -0.02 0.05 -0.04 2.97 2.07 2ddiA9 PRO 61 HA 0.00 0.10 0.37 -0.51 4.44 4.40 2ddiA9 PRO 61 HB2 -0.01 -0.03 0.01 -0.04 2.28 2.21 2ddiA9 PRO 61 HB3 -0.03 0.01 0.09 -0.04 2.02 2.05 2ddiA9 PRO 61 HG2 -0.03 0.03 -0.02 -0.04 2.03 1.97 2ddiA9 PRO 61 HG3 -0.03 -0.02 0.02 -0.04 2.03 1.95 2ddiA9 PRO 61 HD2 -0.08 0.07 0.01 -0.04 3.68 3.64 2ddiA9 PRO 61 HD3 -0.07 0.30 -0.41 -0.04 3.65 3.43 2ddiA9 VAL 62 H 0.05 0.09 0.23 -0.55 8.24 8.06 2ddiA9 VAL 62 HA 0.13 0.27 0.89 -0.75 4.13 4.66 2ddiA9 VAL 62 HB 0.14 -0.08 0.03 -0.04 2.12 2.17 2ddiA9 VAL 62 HG13 0.23 0.04 0.10 -0.04 0.97 1.30 2ddiA9 VAL 62 HG23 0.19 0.04 -0.01 -0.04 0.95 1.13 2ddiA9 VAL 63 H 0.14 0.27 0.17 -0.55 8.24 8.26 2ddiA9 VAL 63 HA -0.04 0.11 0.71 -0.75 4.13 4.15 2ddiA9 VAL 63 HB -0.08 0.11 0.06 -0.04 2.12 2.16 2ddiA9 VAL 63 HG13 -0.14 -0.03 0.11 -0.04 0.97 0.87 2ddiA9 VAL 63 HG23 -0.12 0.05 -0.20 -0.04 0.95 0.64 2ddiA9 ASP 64 H -0.08 0.11 0.15 -0.55 8.40 8.03 2ddiA9 ASP 64 HA -0.29 0.06 0.55 -0.75 4.63 4.20 2ddiA9 ASP 64 HB2 -0.01 0.06 0.15 -0.04 2.71 2.87 2ddiA9 ASP 64 HB3 0.01 0.02 0.15 -0.04 2.70 2.84 2ddiA9 HIS 65 H -0.47 0.12 0.20 -0.55 8.41 7.71 2ddiA9 HIS 65 HA 0.07 0.21 0.24 -0.75 4.63 4.40 2ddiA9 HIS 65 HB2 -0.09 -0.05 0.09 -0.04 3.26 3.17 2ddiA9 HIS 65 HB3 -0.04 0.06 0.14 -0.04 3.20 3.31 2ddiA9 HIS 65 HD2 0.01 -0.05 0.09 -0.04 6.97 6.96 2ddiA9 HIS 65 HE1 0.05 0.03 0.02 -0.04 7.75 7.81 2ddiA9 HIS 66 H 0.19 0.00 -0.55 -0.55 8.41 7.50 2ddiA9 HIS 66 HA 0.08 0.15 0.62 -0.75 4.63 4.73 2ddiA9 HIS 66 HB2 0.05 -0.01 -0.04 -0.04 3.26 3.23 2ddiA9 HIS 66 HB3 0.06 0.01 0.10 -0.04 3.20 3.32 2ddiA9 HIS 66 HD2 0.04 0.02 0.00 -0.04 6.97 6.99 2ddiA9 HIS 66 HE1 0.04 -0.01 -0.01 -0.04 7.75 7.73 2ddiA9 HIS 67 H 0.22 0.41 -0.24 -0.55 8.41 8.26 2ddiA9 HIS 67 HA 0.11 -0.04 0.36 -0.75 4.63 4.30 2ddiA9 HIS 67 HB2 0.05 -0.09 0.08 -0.04 3.26 3.26 2ddiA9 HIS 67 HB3 0.10 0.05 0.07 -0.04 3.20 3.37 2ddiA9 HIS 67 HD2 0.08 0.14 -0.12 -0.04 6.97 7.02 2ddiA9 HIS 67 HE1 -0.10 0.16 -0.06 -0.04 7.75 7.71 2ddiA9 HIS 68 H 0.27 0.13 0.34 -0.55 8.41 8.61 2ddiA9 HIS 68 HA 0.00 0.02 0.57 -0.75 4.63 4.47 2ddiA9 HIS 68 HB2 0.06 -0.01 0.16 -0.04 3.26 3.43 2ddiA9 HIS 68 HB3 0.09 -0.06 0.19 -0.04 3.20 3.38 2ddiA9 HIS 68 HD2 0.08 -0.06 -0.02 -0.04 6.97 6.93 2ddiA9 HIS 68 HE1 0.05 0.02 -0.08 -0.04 7.75 7.69 2ddiA9 HIS 69 H -0.41 0.06 0.11 -0.55 8.41 7.62 2ddiA9 HIS 69 HA -0.27 0.10 0.57 -0.75 4.63 4.27 2ddiA9 HIS 69 HB2 -0.22 0.04 0.18 -0.04 3.26 3.22 2ddiA9 HIS 69 HB3 -0.14 -0.05 0.30 -0.04 3.20 3.27 2ddiA9 HIS 69 HD2 -0.77 0.07 -0.31 -0.04 6.97 5.93 2ddiA9 HIS 69 HE1 0.01 -0.04 0.05 -0.04 7.75 7.72 2ddiA9 HIS 70 H 0.09 0.45 0.14 -0.55 8.41 8.54 2ddiA9 HIS 70 HA -0.00 0.09 0.39 -0.75 4.63 4.35 2ddiA9 HIS 70 HB2 0.01 -0.01 0.13 -0.04 3.26 3.34 2ddiA9 HIS 70 HB3 0.01 0.08 0.18 -0.04 3.20 3.43 2ddiA9 HIS 70 HD2 0.03 -0.21 0.11 -0.04 6.97 6.85 2ddiA9 HIS 70 HE1 0.05 -0.00 0.01 -0.04 7.75 7.77